Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4180. 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 13-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.13744 -1.46198 0.10471 C -1.61121 -1.46198 0.10471 C -2.48171 0.94616 0.10471 C -3.65518 -0.02973 0.10549 H -3.51073 -2.00867 -0.79849 H -4.29288 0.15249 -0.79679 H -2.8628 2.00041 0.10475 H -1.23013 -2.51623 0.10472 C -1.62978 0.70241 1.34736 H -0.77339 1.42382 1.36022 H -2.24374 0.89317 2.26423 C -1.11259 -0.73003 1.34769 H 0.00712 -0.73798 1.3616 H -1.46391 -1.26887 2.26433 C 0.07754 1.70306 -0.953 C -0.92924 0.92788 -1.49034 C -0.44878 -0.43811 -1.48474 C 0.82025 -0.40708 -0.94422 O 1.1672 0.90205 -0.60862 H -1.89893 1.2557 -1.85253 H -0.99841 -1.30362 -1.84201 O 0.01385 3.12049 -0.77488 O 1.65814 -1.55039 -0.75538 Add virtual bond connecting atoms H20 and C3 Dist= 3.90D+00. Add virtual bond connecting atoms H21 and C2 Dist= 3.87D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.121 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5262 calculate D2E/DX2 analytically ! ! R6 R(2,21) 2.047 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.121 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5262 calculate D2E/DX2 analytically ! ! R10 R(3,20) 2.0655 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3796 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.3955 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.43 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.448 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0858 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3797 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0857 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3953 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 109.8732 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 109.0686 calculate D2E/DX2 analytically ! ! A6 A(1,2,21) 107.419 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 109.8744 calculate D2E/DX2 analytically ! ! A8 A(8,2,21) 88.3377 calculate D2E/DX2 analytically ! ! A9 A(12,2,21) 129.7625 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 109.8742 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 109.0651 calculate D2E/DX2 analytically ! ! A12 A(4,3,20) 108.2551 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.8724 calculate D2E/DX2 analytically ! ! A14 A(7,3,20) 87.4211 calculate D2E/DX2 analytically ! ! A15 A(9,3,20) 129.6401 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 109.4746 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 109.4719 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 109.4747 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 109.8738 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2564 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2576 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 109.8743 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 109.4741 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 109.4742 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.2578 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.2562 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 110.0851 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 124.9575 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 124.9575 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 106.6433 calculate D2E/DX2 analytically ! ! A35 A(15,16,20) 127.7352 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 125.6215 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 106.588 calculate D2E/DX2 analytically ! ! A38 A(16,17,21) 125.6441 calculate D2E/DX2 analytically ! ! A39 A(18,17,21) 127.768 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 110.1235 calculate D2E/DX2 analytically ! ! A41 A(17,18,23) 124.9383 calculate D2E/DX2 analytically ! ! A42 A(19,18,23) 124.9383 calculate D2E/DX2 analytically ! ! A43 A(15,19,18) 106.5602 calculate D2E/DX2 analytically ! ! A44 A(3,20,16) 83.722 calculate D2E/DX2 analytically ! ! A45 A(2,21,17) 84.2769 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.9686 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 59.4764 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,21) -85.3807 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -58.8141 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -179.3064 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,21) 35.8365 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 120.8008 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -120.6933 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0551 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -59.5342 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 179.245 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 61.6849 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 179.9743 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 58.7535 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -58.8066 calculate D2E/DX2 analytically ! ! D17 D(21,2,12,9) 74.8654 calculate D2E/DX2 analytically ! ! D18 D(21,2,12,13) -46.3554 calculate D2E/DX2 analytically ! ! D19 D(21,2,12,14) -163.9155 calculate D2E/DX2 analytically ! ! D20 D(1,2,21,17) 124.3787 calculate D2E/DX2 analytically ! ! D21 D(8,2,21,17) -125.2977 calculate D2E/DX2 analytically ! ! D22 D(12,2,21,17) -10.5709 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) 58.7519 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -59.5413 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 179.24 calculate D2E/DX2 analytically ! ! D27 D(20,3,4,1) 86.0222 calculate D2E/DX2 analytically ! ! D28 D(20,3,4,6) -35.1964 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,10) -179.299 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,11) -61.737 calculate D2E/DX2 analytically ! ! D31 D(4,3,9,12) 59.4837 calculate D2E/DX2 analytically ! ! D32 D(7,3,9,10) -58.8097 calculate D2E/DX2 analytically ! ! D33 D(7,3,9,11) 58.7523 calculate D2E/DX2 analytically ! ! D34 D(7,3,9,12) 179.973 calculate D2E/DX2 analytically ! ! D35 D(20,3,9,10) 44.9184 calculate D2E/DX2 analytically ! ! D36 D(20,3,9,11) 162.4803 calculate D2E/DX2 analytically ! ! D37 D(20,3,9,12) -76.299 calculate D2E/DX2 analytically ! ! D38 D(4,3,20,16) -123.9866 calculate D2E/DX2 analytically ! ! D39 D(7,3,20,16) 125.9244 calculate D2E/DX2 analytically ! ! D40 D(9,3,20,16) 12.061 calculate D2E/DX2 analytically ! ! D41 D(3,9,12,2) 0.0447 calculate D2E/DX2 analytically ! ! D42 D(3,9,12,13) 120.794 calculate D2E/DX2 analytically ! ! D43 D(3,9,12,14) -120.7038 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,2) -120.7007 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,13) 0.0487 calculate D2E/DX2 analytically ! ! D46 D(10,9,12,14) 118.5509 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,2) 120.7943 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,13) -118.4563 calculate D2E/DX2 analytically ! ! D49 D(11,9,12,14) 0.0458 calculate D2E/DX2 analytically ! ! D50 D(19,15,16,17) 0.0097 calculate D2E/DX2 analytically ! ! D51 D(19,15,16,20) -179.9973 calculate D2E/DX2 analytically ! ! D52 D(22,15,16,17) -179.9903 calculate D2E/DX2 analytically ! ! D53 D(22,15,16,20) 0.0027 calculate D2E/DX2 analytically ! ! D54 D(16,15,19,18) -0.0117 calculate D2E/DX2 analytically ! ! D55 D(22,15,19,18) 179.9883 calculate D2E/DX2 analytically ! ! D56 D(15,16,17,18) -0.0039 calculate D2E/DX2 analytically ! ! D57 D(15,16,17,21) -179.9997 calculate D2E/DX2 analytically ! ! D58 D(20,16,17,18) -179.997 calculate D2E/DX2 analytically ! ! D59 D(20,16,17,21) 0.0071 calculate D2E/DX2 analytically ! ! D60 D(15,16,20,3) -89.122 calculate D2E/DX2 analytically ! ! D61 D(17,16,20,3) 90.8698 calculate D2E/DX2 analytically ! ! D62 D(16,17,18,19) -0.0034 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,23) 179.9966 calculate D2E/DX2 analytically ! ! D64 D(21,17,18,19) 179.9924 calculate D2E/DX2 analytically ! ! D65 D(21,17,18,23) -0.0076 calculate D2E/DX2 analytically ! ! D66 D(16,17,21,2) -92.5124 calculate D2E/DX2 analytically ! ! D67 D(18,17,21,2) 87.4926 calculate D2E/DX2 analytically ! ! D68 D(17,18,19,15) 0.0092 calculate D2E/DX2 analytically ! ! D69 D(23,18,19,15) -179.9908 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.137439 -1.461975 0.104713 2 6 0 -1.611206 -1.461975 0.104713 3 6 0 -2.481712 0.946156 0.104713 4 6 0 -3.655177 -0.029733 0.105494 5 1 0 -3.510731 -2.008672 -0.798490 6 1 0 -4.292884 0.152489 -0.796790 7 1 0 -2.862800 2.000411 0.104745 8 1 0 -1.230130 -2.516226 0.104715 9 6 0 -1.629781 0.702412 1.347361 10 1 0 -0.773388 1.423825 1.360217 11 1 0 -2.243743 0.893172 2.264231 12 6 0 -1.112590 -0.730030 1.347688 13 1 0 0.007120 -0.737981 1.361603 14 1 0 -1.463913 -1.268868 2.264325 15 6 0 0.077539 1.703058 -0.952997 16 6 0 -0.929238 0.927877 -1.490344 17 6 0 -0.448780 -0.438110 -1.484735 18 6 0 0.820247 -0.407079 -0.944216 19 8 0 1.167198 0.902053 -0.608624 20 1 0 -1.898926 1.255700 -1.852531 21 1 0 -0.998414 -1.303617 -1.842006 22 8 0 0.013847 3.120491 -0.774881 23 8 0 1.658143 -1.550395 -0.755382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 H 3.473261 3.681658 1.121018 2.179300 4.160336 8 H 2.179283 1.121010 3.681650 3.473255 2.504901 9 C 2.915781 2.495815 1.526228 2.486061 3.936067 10 H 3.936098 3.256696 2.173207 3.462928 4.892351 11 H 3.317970 3.257351 2.173236 2.739351 4.405249 12 C 2.486110 1.526220 2.495813 2.915169 3.462959 13 H 3.462974 2.173228 3.257357 3.935968 4.319251 14 H 2.738960 2.173226 3.256712 3.316270 3.757341 15 C 4.633818 3.740059 2.870787 4.249251 5.164929 16 C 3.623776 2.953080 2.225919 3.300675 3.970653 17 C 3.286873 2.219432 2.928370 3.602302 3.509008 18 C 4.228041 2.850442 3.719466 4.612342 4.619925 19 O 4.962598 3.717123 3.718244 4.963213 5.512838 20 H 3.570781 3.361450 2.065493 2.927562 3.790125 21 H 2.896587 2.047023 3.324359 3.531844 2.810296 22 O 5.630567 4.941000 3.424797 4.915354 6.223465 23 O 4.872903 3.381749 4.910288 5.593289 5.189329 6 7 8 9 10 6 H 0.000000 7 H 2.504540 0.000000 8 H 4.161155 4.802668 0.000000 9 C 3.462935 2.179273 3.473258 0.000000 10 H 4.319239 2.504856 4.160397 1.119826 0.000000 11 H 3.757318 2.504514 4.161119 1.119817 1.805762 12 C 3.935975 3.473248 2.179287 1.522950 2.180437 13 H 4.893019 4.161120 2.504538 2.180454 2.298391 14 H 4.403834 4.160391 2.504890 2.180431 2.923154 15 C 4.639963 3.138922 4.542148 3.034449 2.480526 16 C 3.520846 2.726408 3.807439 2.931580 2.897577 17 C 3.949583 3.781577 2.730463 3.273580 3.415542 18 C 5.145770 4.523401 3.122948 3.533402 3.346982 19 O 5.514503 4.237471 4.235642 3.418892 2.813264 20 H 2.839489 2.305336 4.301806 3.258508 3.408350 21 H 3.750500 4.264079 2.305176 3.820319 4.212340 22 O 5.230434 3.209894 5.838985 3.612829 2.838496 23 O 6.190012 5.812655 3.164604 4.506341 4.385668 11 12 13 14 15 11 H 0.000000 12 C 2.180446 0.000000 13 H 2.922633 1.119825 0.000000 14 H 2.298380 1.119820 1.805737 0.000000 15 C 4.049052 3.553798 3.364670 4.643230 0.000000 16 C 3.978186 3.291914 3.432994 4.382819 1.379582 17 C 4.364511 2.923779 2.898174 3.971915 2.268118 18 C 4.623074 3.015456 2.467280 4.031724 2.237044 19 O 4.459584 3.418813 2.813768 4.459762 1.395549 20 H 4.147054 3.847448 4.235379 4.848834 2.217139 21 H 4.820571 3.242867 3.405019 4.132777 3.314831 22 O 4.392478 4.538797 4.410490 5.539587 1.430000 23 O 5.505796 3.573914 2.804910 4.352599 3.622473 16 17 18 19 20 16 C 0.000000 17 C 1.448030 0.000000 18 C 2.267390 1.379693 0.000000 19 O 2.274453 2.274861 1.395286 0.000000 20 H 1.085791 2.259910 3.314177 3.327685 0.000000 21 H 2.260092 1.085745 2.217507 3.328075 2.713142 22 O 2.491757 3.658082 3.622527 2.505859 2.880533 23 O 3.657395 2.491638 1.430000 2.505407 4.661614 21 22 23 21 H 0.000000 22 O 4.662206 0.000000 23 O 2.880789 4.951895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.683303 0.726270 -0.502800 2 6 0 1.329607 1.264758 -0.047909 3 6 0 1.295259 -1.295638 -0.039882 4 6 0 2.663125 -0.796534 -0.497285 5 1 0 2.910194 1.107272 -1.531079 6 1 0 2.880728 -1.190867 -1.522537 7 1 0 1.280222 -2.416550 -0.036334 8 1 0 1.344664 2.385662 -0.051428 9 6 0 1.016511 -0.768598 1.365074 10 1 0 0.019430 -1.141479 1.712638 11 1 0 1.788811 -1.164896 2.072526 12 6 0 1.037593 0.754199 1.360425 13 1 0 0.051553 1.156679 1.706461 14 1 0 1.821203 1.133243 2.064896 15 6 0 -1.564575 -1.099535 -0.195811 16 6 0 -0.582929 -0.728724 -1.091421 17 6 0 -0.549840 0.718925 -1.094630 18 6 0 -1.513876 1.136930 -0.200504 19 8 0 -2.153271 0.033966 0.366477 20 1 0 0.052155 -1.377123 -1.687399 21 1 0 0.113867 1.335311 -1.693298 22 8 0 -1.926106 -2.448515 0.111511 23 8 0 -1.814109 2.502103 0.101264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1568211 0.8115335 0.5986547 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.4304289991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.265758310415 A.U. after 19 cycles NFock= 18 Conv=0.90D-08 -V/T= 1.0057 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=1.19D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.81D-03 Max=4.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.74D-04 Max=1.39D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=2.37D-04 Max=3.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.06D-05 Max=1.04D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.73D-05 Max=2.20D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-06 Max=6.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.20D-06 Max=1.26D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 69 RMS=2.68D-07 Max=2.77D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 45 RMS=6.47D-08 Max=7.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 8 RMS=1.39D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 -- -1.58374 -1.42009 -1.30333 -1.28715 -1.24046 Alpha occ. eigenvalues -- -1.15742 -1.14412 -1.02706 -0.86889 -0.86371 Alpha occ. eigenvalues -- -0.84877 -0.81722 -0.68916 -0.66141 -0.65688 Alpha occ. eigenvalues -- -0.63732 -0.61383 -0.58986 -0.56481 -0.56257 Alpha occ. eigenvalues -- -0.55392 -0.53655 -0.51538 -0.51424 -0.48985 Alpha occ. eigenvalues -- -0.46892 -0.46531 -0.45291 -0.43535 -0.42876 Alpha occ. eigenvalues -- -0.42792 -0.42069 -0.37027 -0.35041 Alpha virt. eigenvalues -- -0.10369 -0.05679 -0.02044 0.01671 0.02485 Alpha virt. eigenvalues -- 0.03744 0.07701 0.10025 0.10306 0.10432 Alpha virt. eigenvalues -- 0.11125 0.11341 0.12268 0.12620 0.12847 Alpha virt. eigenvalues -- 0.13064 0.13306 0.13617 0.14001 0.14102 Alpha virt. eigenvalues -- 0.15136 0.15826 0.15975 0.16187 0.16352 Alpha virt. eigenvalues -- 0.17404 0.17861 0.18349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.116598 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135315 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.135079 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.117191 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872207 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872307 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.869109 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867987 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.167605 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898725 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.887378 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167754 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.898092 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.887447 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.707260 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.166392 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.166533 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.706985 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.146853 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.797490 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.796683 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.309002 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.310008 Mulliken charges: 1 1 C -0.116598 2 C -0.135315 3 C -0.135079 4 C -0.117191 5 H 0.127793 6 H 0.127693 7 H 0.130891 8 H 0.132013 9 C -0.167605 10 H 0.101275 11 H 0.112622 12 C -0.167754 13 H 0.101908 14 H 0.112553 15 C 0.292740 16 C -0.166392 17 C -0.166533 18 C 0.293015 19 O -0.146853 20 H 0.202510 21 H 0.203317 22 O -0.309002 23 O -0.310008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011195 2 C -0.003302 3 C -0.004188 4 C 0.010502 9 C 0.046292 12 C 0.046707 15 C 0.292740 16 C 0.036118 17 C 0.036784 18 C 0.293015 19 O -0.146853 22 O -0.309002 23 O -0.310008 APT charges: 1 1 C -0.116598 2 C -0.135315 3 C -0.135079 4 C -0.117191 5 H 0.127793 6 H 0.127693 7 H 0.130891 8 H 0.132013 9 C -0.167605 10 H 0.101275 11 H 0.112622 12 C -0.167754 13 H 0.101908 14 H 0.112553 15 C 0.292740 16 C -0.166392 17 C -0.166533 18 C 0.293015 19 O -0.146853 20 H 0.202510 21 H 0.203317 22 O -0.309002 23 O -0.310008 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011195 2 C -0.003302 3 C -0.004188 4 C 0.010502 9 C 0.046292 12 C 0.046707 15 C 0.292740 16 C 0.036118 17 C 0.036784 18 C 0.293015 19 O -0.146853 22 O -0.309002 23 O -0.310008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0869 Y= -0.0935 Z= -2.3607 Tot= 5.6088 N-N= 4.604304289991D+02 E-N=-8.241595884377D+02 KE=-4.623323302613D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 143.411 1.387 156.017 -6.449 -0.005 47.314 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 0.089622528 0.105643840 -0.070063053 2 6 -0.105003679 -0.043047854 0.098075193 3 6 -0.108148208 -0.033471129 0.097668732 4 6 0.136482303 -0.023712996 -0.070385636 5 1 -0.012728031 -0.013008392 0.026919616 6 1 -0.018012245 0.001837019 0.026903774 7 1 0.012967013 -0.004816368 -0.017140073 8 1 0.007062181 0.012036540 -0.017261450 9 6 0.004920987 -0.001941781 -0.027083323 10 1 0.001044446 0.001291894 0.000906229 11 1 -0.001716749 0.000923380 -0.001065588 12 6 0.002470346 0.004633851 -0.026878581 13 1 0.001647608 -0.000370617 0.000983292 14 1 -0.000720222 -0.001797223 -0.001053491 15 6 0.026464223 0.279234408 0.048637245 16 6 -0.068809374 -0.095150608 -0.026285596 17 6 -0.111559851 0.030904611 -0.027665352 18 6 0.195605064 -0.200813722 0.050164364 19 8 0.039379831 0.014079219 0.017547319 20 1 0.001364626 0.005956747 -0.018627319 21 1 0.004786883 -0.003816404 -0.019234399 22 8 0.029640431 -0.239527603 -0.021625465 23 8 -0.126760109 0.204933190 -0.023436439 ------------------------------------------------------------------- Cartesian Forces: Max 0.279234408 RMS 0.076960673 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.241436493 RMS 0.035420789 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.19485 0.00067 0.00331 0.00390 0.01074 Eigenvalues --- 0.01095 0.01466 0.01494 0.01640 0.01965 Eigenvalues --- 0.02020 0.02506 0.02841 0.02880 0.03474 Eigenvalues --- 0.03652 0.03674 0.03855 0.03949 0.04261 Eigenvalues --- 0.04570 0.04817 0.04881 0.04928 0.06168 Eigenvalues --- 0.06427 0.06890 0.07146 0.07471 0.07708 Eigenvalues --- 0.09058 0.09152 0.10213 0.10365 0.12644 Eigenvalues --- 0.13333 0.14593 0.15640 0.18891 0.21337 Eigenvalues --- 0.23514 0.24046 0.25815 0.27999 0.29070 Eigenvalues --- 0.30581 0.31782 0.32181 0.32262 0.32495 Eigenvalues --- 0.32597 0.33539 0.34649 0.36284 0.36838 Eigenvalues --- 0.37503 0.38054 0.38392 0.42024 0.47151 Eigenvalues --- 0.50045 0.57707 0.81422 Eigenvectors required to have negative eigenvalues: A45 A44 R2 D61 D66 1 -0.40062 -0.39343 -0.26611 0.23811 -0.22842 R10 R6 R20 R1 R7 1 -0.22247 -0.21216 0.21061 0.20783 0.20721 RFO step: Lambda0=6.680240480D-03 Lambda=-3.21387802D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.03609282 RMS(Int)= 0.00051945 Iteration 2 RMS(Cart)= 0.00069904 RMS(Int)= 0.00013719 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00013718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.09782 0.00000 -0.04687 -0.04679 2.83737 R2 2.87795 -0.06169 0.00000 -0.06147 -0.06126 2.81669 R3 2.11616 -0.01112 0.00000 -0.00542 -0.00542 2.11074 R4 2.11840 -0.00892 0.00000 -0.00429 -0.00429 2.11411 R5 2.88414 -0.02203 0.00000 -0.00747 -0.00756 2.87658 R6 3.86831 0.00857 0.00000 -0.00755 -0.00755 3.86076 R7 2.88416 -0.09814 0.00000 -0.04713 -0.04705 2.83710 R8 2.11842 -0.00894 0.00000 -0.00425 -0.00425 2.11417 R9 2.88415 -0.02224 0.00000 -0.00785 -0.00793 2.87623 R10 3.90322 0.00736 0.00000 -0.01040 -0.01040 3.89282 R11 2.11615 -0.01112 0.00000 -0.00543 -0.00543 2.11072 R12 2.11617 0.00164 0.00000 0.00088 0.00088 2.11704 R13 2.11615 0.00023 0.00000 0.00060 0.00060 2.11674 R14 2.87796 -0.00700 0.00000 -0.00150 -0.00174 2.87622 R15 2.11616 0.00166 0.00000 0.00085 0.00085 2.11701 R16 2.11615 0.00023 0.00000 0.00059 0.00059 2.11674 R17 2.60703 0.09774 0.00000 0.04544 0.04542 2.65245 R18 2.63721 0.00741 0.00000 0.00415 0.00419 2.64140 R19 2.70231 -0.24144 0.00000 -0.17865 -0.17865 2.52366 R20 2.73638 -0.03214 0.00000 -0.00575 -0.00577 2.73061 R21 2.05185 0.00118 0.00000 -0.00317 -0.00316 2.04869 R22 2.60724 0.09773 0.00000 0.04539 0.04538 2.65262 R23 2.05176 0.00096 0.00000 -0.00370 -0.00367 2.04809 R24 2.63671 0.00747 0.00000 0.00428 0.00432 2.64103 R25 2.70231 -0.24122 0.00000 -0.17843 -0.17843 2.52388 A1 1.91767 0.01548 0.00000 0.01326 0.01326 1.93093 A2 1.91065 0.01296 0.00000 0.01522 0.01495 1.92560 A3 1.92433 -0.00057 0.00000 0.00765 0.00731 1.93164 A4 1.91765 0.01295 0.00000 0.01335 0.01335 1.93100 A5 1.90361 0.01264 0.00000 0.01076 0.01071 1.91431 A6 1.87482 -0.02351 0.00000 -0.03769 -0.03757 1.83725 A7 1.91767 -0.00027 0.00000 -0.00330 -0.00347 1.91420 A8 1.54178 -0.00383 0.00000 -0.00447 -0.00440 1.53739 A9 2.26478 0.00334 0.00000 0.02192 0.02201 2.28679 A10 1.91767 0.01279 0.00000 0.01312 0.01312 1.93079 A11 1.90355 0.01287 0.00000 0.01115 0.01109 1.91464 A12 1.88941 -0.02364 0.00000 -0.03791 -0.03781 1.85160 A13 1.91763 -0.00028 0.00000 -0.00321 -0.00339 1.91425 A14 1.52579 -0.00368 0.00000 -0.00379 -0.00372 1.52207 A15 2.26265 0.00328 0.00000 0.02137 0.02146 2.28411 A16 1.91766 0.01542 0.00000 0.01325 0.01324 1.93089 A17 1.92433 -0.00062 0.00000 0.00749 0.00716 1.93149 A18 1.91069 0.01305 0.00000 0.01542 0.01515 1.92584 A19 1.91065 0.00195 0.00000 0.00282 0.00286 1.91351 A20 1.91069 -0.00054 0.00000 -0.00089 -0.00085 1.90984 A21 1.91766 -0.00415 0.00000 -0.00281 -0.00296 1.91470 A22 1.87565 -0.00073 0.00000 -0.00112 -0.00114 1.87450 A23 1.92434 0.00732 0.00000 0.00417 0.00422 1.92856 A24 1.92436 -0.00375 0.00000 -0.00209 -0.00207 1.92229 A25 1.91767 -0.00412 0.00000 -0.00265 -0.00281 1.91485 A26 1.91068 0.00186 0.00000 0.00274 0.00278 1.91347 A27 1.91069 -0.00045 0.00000 -0.00082 -0.00078 1.90991 A28 1.92436 0.00736 0.00000 0.00415 0.00421 1.92857 A29 1.92433 -0.00380 0.00000 -0.00217 -0.00215 1.92219 A30 1.87561 -0.00075 0.00000 -0.00118 -0.00120 1.87440 A31 1.92135 0.01294 0.00000 0.00119 0.00113 1.92248 A32 2.18092 0.02148 0.00000 0.02979 0.02981 2.21073 A33 2.18092 -0.03442 0.00000 -0.03098 -0.03095 2.14997 A34 1.86128 -0.00661 0.00000 -0.00223 -0.00218 1.85910 A35 2.22940 0.00617 0.00000 -0.00545 -0.00519 2.22421 A36 2.19251 0.00044 0.00000 0.00768 0.00722 2.19973 A37 1.86031 -0.00620 0.00000 -0.00190 -0.00185 1.85846 A38 2.19290 -0.00012 0.00000 0.00683 0.00638 2.19928 A39 2.22997 0.00631 0.00000 -0.00493 -0.00467 2.22530 A40 1.92202 0.01265 0.00000 0.00096 0.00090 1.92292 A41 2.18058 0.02166 0.00000 0.02995 0.02997 2.21056 A42 2.18058 -0.03431 0.00000 -0.03090 -0.03088 2.14971 A43 1.85983 -0.01279 0.00000 0.00199 0.00198 1.86181 A44 1.46122 -0.00924 0.00000 -0.04432 -0.04396 1.41727 A45 1.47091 -0.00934 0.00000 -0.04521 -0.04484 1.42607 D1 3.14105 0.00316 0.00000 -0.00065 -0.00067 3.14037 D2 1.03806 -0.01233 0.00000 -0.01150 -0.01163 1.02643 D3 -1.49017 -0.00578 0.00000 -0.01568 -0.01599 -1.50617 D4 -1.02650 0.02051 0.00000 0.02689 0.02709 -0.99941 D5 -3.12949 0.00502 0.00000 0.01605 0.01614 -3.11335 D6 0.62547 0.01156 0.00000 0.01186 0.01177 0.63724 D7 0.00091 -0.00009 0.00000 -0.00028 -0.00028 0.00064 D8 2.10837 0.02568 0.00000 0.03223 0.03234 2.14071 D9 -2.10650 -0.02582 0.00000 -0.03265 -0.03275 -2.13925 D10 0.00096 -0.00005 0.00000 -0.00014 -0.00014 0.00082 D11 -1.03907 0.02438 0.00000 0.02137 0.02138 -1.01769 D12 3.12841 0.01670 0.00000 0.01617 0.01618 -3.13859 D13 1.07660 0.01679 0.00000 0.01648 0.01646 1.09307 D14 3.14114 0.00078 0.00000 0.00030 0.00031 3.14146 D15 1.02544 -0.00690 0.00000 -0.00490 -0.00489 1.02055 D16 -1.02637 -0.00682 0.00000 -0.00459 -0.00460 -1.03097 D17 1.30665 0.00452 0.00000 -0.00326 -0.00323 1.30342 D18 -0.80906 -0.00316 0.00000 -0.00847 -0.00843 -0.81749 D19 -2.86087 -0.00308 0.00000 -0.00815 -0.00814 -2.86901 D20 2.17082 -0.01399 0.00000 -0.01737 -0.01779 2.15303 D21 -2.18686 -0.00362 0.00000 -0.00799 -0.00805 -2.19491 D22 -0.18450 -0.00626 0.00000 -0.00878 -0.00896 -0.19346 D23 3.14108 -0.00314 0.00000 0.00067 0.00069 -3.14142 D24 1.02541 -0.02045 0.00000 -0.02680 -0.02701 0.99840 D25 -1.03919 0.01239 0.00000 0.01172 0.01185 -1.02734 D26 3.12833 -0.00492 0.00000 -0.01575 -0.01585 3.11248 D27 1.50137 0.00554 0.00000 0.01485 0.01517 1.51655 D28 -0.61429 -0.01177 0.00000 -0.01262 -0.01252 -0.62682 D29 -3.12936 -0.01671 0.00000 -0.01631 -0.01632 3.13751 D30 -1.07751 -0.01678 0.00000 -0.01654 -0.01653 -1.09404 D31 1.03819 -0.02439 0.00000 -0.02148 -0.02149 1.01670 D32 -1.02642 0.00684 0.00000 0.00477 0.00477 -1.02166 D33 1.02542 0.00678 0.00000 0.00454 0.00455 1.02997 D34 3.14112 -0.00083 0.00000 -0.00040 -0.00041 3.14071 D35 0.78397 0.00324 0.00000 0.00864 0.00862 0.79259 D36 2.83582 0.00318 0.00000 0.00841 0.00840 2.84422 D37 -1.33167 -0.00443 0.00000 0.00347 0.00344 -1.32823 D38 -2.16397 0.01422 0.00000 0.01778 0.01819 -2.14579 D39 2.19780 0.00367 0.00000 0.00796 0.00803 2.20583 D40 0.21050 0.00626 0.00000 0.00883 0.00904 0.21954 D41 0.00078 0.00010 0.00000 0.00013 0.00013 0.00091 D42 2.10825 0.00446 0.00000 0.00448 0.00447 2.11273 D43 -2.10668 0.00574 0.00000 0.00424 0.00426 -2.10242 D44 -2.10662 -0.00434 0.00000 -0.00423 -0.00422 -2.11085 D45 0.00085 0.00003 0.00000 0.00012 0.00012 0.00097 D46 2.06910 0.00131 0.00000 -0.00011 -0.00009 2.06901 D47 2.10826 -0.00565 0.00000 -0.00413 -0.00414 2.10412 D48 -2.06745 -0.00128 0.00000 0.00022 0.00020 -2.06725 D49 0.00080 -0.00001 0.00000 -0.00001 -0.00001 0.00079 D50 0.00017 -0.00031 0.00000 -0.00241 -0.00242 -0.00225 D51 -3.14155 0.00304 0.00000 0.01504 0.01505 -3.12649 D52 -3.14142 -0.00071 0.00000 -0.00444 -0.00447 3.13729 D53 0.00005 0.00264 0.00000 0.01301 0.01300 0.01305 D54 -0.00020 0.00050 0.00000 0.00401 0.00403 0.00382 D55 3.14139 0.00091 0.00000 0.00604 0.00600 -3.13580 D56 -0.00007 0.00000 0.00000 -0.00014 -0.00014 -0.00021 D57 -3.14159 0.00300 0.00000 0.01646 0.01663 -3.12496 D58 -3.14154 -0.00326 0.00000 -0.01712 -0.01730 3.12435 D59 0.00012 -0.00026 0.00000 -0.00052 -0.00053 -0.00040 D60 -1.55547 0.00108 0.00000 0.00788 0.00803 -1.54744 D61 1.58598 0.00503 0.00000 0.02846 0.02875 1.61473 D62 -0.00006 0.00032 0.00000 0.00265 0.00265 0.00260 D63 3.14153 0.00062 0.00000 0.00445 0.00448 -3.13717 D64 3.14146 -0.00277 0.00000 -0.01442 -0.01444 3.12702 D65 -0.00013 -0.00247 0.00000 -0.01262 -0.01262 -0.01275 D66 -1.61465 -0.00408 0.00000 -0.02617 -0.02646 -1.64111 D67 1.52703 -0.00044 0.00000 -0.00604 -0.00619 1.52085 D68 0.00016 -0.00051 0.00000 -0.00410 -0.00412 -0.00396 D69 -3.14143 -0.00081 0.00000 -0.00591 -0.00587 3.13588 Item Value Threshold Converged? Maximum Force 0.241436 0.000450 NO RMS Force 0.035421 0.000300 NO Maximum Displacement 0.197751 0.001800 NO RMS Displacement 0.036087 0.001200 NO Predicted change in Energy=-1.148475D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100294 -1.430939 0.078528 2 6 0 -1.599124 -1.450894 0.101161 3 6 0 -2.465693 0.945921 0.101354 4 6 0 -3.607032 -0.029192 0.079167 5 1 0 -3.482399 -1.988000 -0.811001 6 1 0 -4.257937 0.155074 -0.809617 7 1 0 -2.846155 1.998011 0.102014 8 1 0 -1.218730 -2.502975 0.101959 9 6 0 -1.612223 0.708769 1.339067 10 1 0 -0.758546 1.434103 1.352334 11 1 0 -2.226272 0.897295 2.256727 12 6 0 -1.095325 -0.722797 1.339394 13 1 0 0.024785 -0.735455 1.353849 14 1 0 -1.448160 -1.259904 2.256848 15 6 0 0.044378 1.693197 -0.925083 16 6 0 -0.976139 0.908666 -1.484727 17 6 0 -0.496099 -0.454233 -1.479945 18 6 0 0.789706 -0.421607 -0.917772 19 8 0 1.130937 0.888479 -0.570722 20 1 0 -1.933232 1.246399 -1.865814 21 1 0 -1.029799 -1.319097 -1.856506 22 8 0 0.023835 3.015846 -0.741677 23 8 0 1.602766 -1.463689 -0.726012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501473 0.000000 3 C 2.460225 2.548660 0.000000 4 C 1.490530 2.460370 1.501331 0.000000 5 H 1.116953 2.160382 3.236353 2.155195 0.000000 6 H 2.155082 3.236964 2.160427 1.116946 2.279085 7 H 3.438436 3.667429 1.118769 2.165412 4.138441 8 H 2.165662 1.118738 3.667398 3.438621 2.494573 9 C 2.895111 2.489323 1.522033 2.472084 3.923381 10 H 3.913417 3.255029 2.172009 3.446166 4.879568 11 H 3.305925 3.248657 2.169175 2.739826 4.394740 12 C 2.472073 1.522222 2.489031 2.894466 3.452979 13 H 3.446195 2.172133 3.255495 3.913275 4.307643 14 H 2.739320 2.169390 3.247644 3.304190 3.752326 15 C 4.544934 3.693181 2.812908 4.160281 5.099253 16 C 3.525557 2.910442 2.176192 3.201084 3.889206 17 C 3.188200 2.170228 2.887947 3.505623 3.423144 18 C 4.140467 2.793593 3.675102 4.525394 4.551469 19 O 4.868731 3.657503 3.659335 4.869582 5.441942 20 H 3.508653 3.354998 2.059989 2.865606 3.738167 21 H 2.836162 2.043027 3.320439 3.471717 2.748774 22 O 5.496073 4.826608 3.345600 4.809287 6.110398 23 O 4.771491 3.307035 4.800325 5.463341 5.112830 6 7 8 9 10 6 H 0.000000 7 H 2.494116 0.000000 8 H 4.139200 4.786167 0.000000 9 C 3.453002 2.171413 3.464185 0.000000 10 H 4.307631 2.497880 4.156416 1.120290 0.000000 11 H 3.752469 2.497724 4.149699 1.120133 1.805633 12 C 3.923139 3.464003 2.171522 1.522027 2.183073 13 H 4.880096 4.157069 2.497536 2.183071 2.306641 14 H 4.393201 4.148700 2.498281 2.178282 2.924275 15 C 4.570456 3.082697 4.500902 2.973180 2.428671 16 C 3.434220 2.683538 3.770374 2.901443 2.893500 17 C 3.869369 3.746846 2.687370 3.247327 3.414160 18 C 5.081629 4.484863 3.066881 3.484299 3.315739 19 O 5.443796 4.183407 4.180358 3.347315 2.750635 20 H 2.776832 2.295800 4.294235 3.265480 3.430976 21 H 3.700004 4.258891 2.296268 3.829249 4.236784 22 O 5.149971 3.159849 5.719535 3.511237 2.738415 23 O 6.080725 5.697534 3.118732 4.395485 4.276975 11 12 13 14 15 11 H 0.000000 12 C 2.178357 0.000000 13 H 2.923751 1.120275 0.000000 14 H 2.293243 1.120132 1.805553 0.000000 15 C 3.989139 3.501972 3.330505 4.590551 0.000000 16 C 3.944799 3.263669 3.429649 4.350273 1.403618 17 C 4.333917 2.894800 2.894959 3.939434 2.282858 18 C 4.573081 2.956156 2.417409 3.973537 2.242312 19 O 4.389236 3.346789 2.750401 4.388899 1.397767 20 H 4.147662 3.853983 4.257676 4.849040 2.235071 21 H 4.823135 3.251714 3.429163 4.134998 3.330964 22 O 4.306004 4.422763 4.296916 5.425860 1.335463 23 O 5.397454 3.477718 2.710382 4.271666 3.526207 16 17 18 19 20 16 C 0.000000 17 C 1.444976 0.000000 18 C 2.282384 1.403708 0.000000 19 O 2.296863 2.297130 1.397572 0.000000 20 H 1.084121 2.259734 3.330979 3.345818 0.000000 21 H 2.259210 1.083801 2.235466 3.345955 2.719936 22 O 2.447913 3.585641 3.526138 2.404286 2.867880 23 O 3.585313 2.447989 1.335580 2.404046 4.598588 21 22 23 21 H 0.000000 22 O 4.598339 0.000000 23 O 2.868679 4.749685 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.627156 0.715899 -0.486377 2 6 0 1.303038 1.261339 -0.035127 3 6 0 1.274266 -1.287149 -0.027908 4 6 0 2.610435 -0.774530 -0.481636 5 1 0 2.880838 1.104203 -1.502473 6 1 0 2.856116 -1.174736 -1.495068 7 1 0 1.261883 -2.405843 -0.024214 8 1 0 1.315926 2.380000 -0.037452 9 6 0 0.972837 -0.766633 1.370230 10 1 0 -0.026245 -1.146291 1.706004 11 1 0 1.738659 -1.159419 2.087121 12 6 0 0.990768 0.755283 1.366142 13 1 0 0.001273 1.160180 1.700769 14 1 0 1.766270 1.133647 2.080378 15 6 0 -1.527298 -1.105233 -0.202817 16 6 0 -0.527442 -0.728227 -1.112925 17 6 0 -0.498248 0.716451 -1.116033 18 6 0 -1.482435 1.136625 -0.207613 19 8 0 -2.117856 0.029295 0.360956 20 1 0 0.095616 -1.380013 -1.714832 21 1 0 0.150829 1.339357 -1.720443 22 8 0 -1.894755 -2.351138 0.107276 23 8 0 -1.799843 2.397588 0.097343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1993519 0.8374169 0.6261486 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.2105169353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000053 0.004499 -0.001047 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.154399113829 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 1.0033 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 0.074733279 0.092665510 -0.067776418 2 6 -0.083091861 -0.040791501 0.089922668 3 6 -0.089916283 -0.020905144 0.089366479 4 6 0.116739227 -0.023357125 -0.068052702 5 1 -0.013220139 -0.014957227 0.025461297 6 1 -0.019642394 0.003044100 0.025442853 7 1 0.011744106 -0.002918831 -0.016420382 8 1 0.007321898 0.009809269 -0.016570466 9 6 0.005829758 -0.001399974 -0.021897298 10 1 0.000863839 0.000813313 0.001304256 11 1 -0.001500596 0.000968786 -0.000820249 12 6 0.003512884 0.004731296 -0.021718725 13 1 0.001189215 -0.000109827 0.001417698 14 1 -0.000530716 -0.001705202 -0.000819381 15 6 0.020287051 0.211349314 0.034546973 16 6 -0.056227361 -0.083098100 -0.012888775 17 6 -0.094179214 0.029326988 -0.014153953 18 6 0.148505625 -0.151820248 0.035281208 19 8 0.030101833 0.010786007 0.013649082 20 1 0.002324890 0.006777458 -0.021109087 21 1 0.006024108 -0.004026849 -0.021846388 22 8 0.021454645 -0.174076324 -0.015588193 23 8 -0.092323795 0.148894310 -0.016730496 ------------------------------------------------------------------- Cartesian Forces: Max 0.211349314 RMS 0.060396991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.174876925 RMS 0.026864918 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.19795 0.00067 0.00331 0.00390 0.01067 Eigenvalues --- 0.01095 0.01456 0.01483 0.01640 0.01963 Eigenvalues --- 0.02020 0.02385 0.02840 0.02879 0.03474 Eigenvalues --- 0.03652 0.03673 0.03850 0.03948 0.04260 Eigenvalues --- 0.04569 0.04800 0.04815 0.04918 0.05982 Eigenvalues --- 0.06425 0.06889 0.07145 0.07470 0.07662 Eigenvalues --- 0.09049 0.09147 0.10195 0.10365 0.13330 Eigenvalues --- 0.13456 0.14728 0.15637 0.18890 0.23513 Eigenvalues --- 0.23959 0.25814 0.26569 0.28521 0.29069 Eigenvalues --- 0.31772 0.32181 0.32261 0.32489 0.32597 Eigenvalues --- 0.33538 0.34628 0.36277 0.36456 0.37502 Eigenvalues --- 0.37660 0.38390 0.39733 0.42024 0.47158 Eigenvalues --- 0.49985 0.57707 0.81820 Eigenvectors required to have negative eigenvalues: A45 A44 R2 D61 D66 1 -0.39609 -0.38898 -0.26853 0.24377 -0.23381 R10 R20 R6 R1 R7 1 -0.22061 0.21058 -0.20994 0.20232 0.20162 RFO step: Lambda0=8.772263346D-04 Lambda=-2.02278989D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.03164447 RMS(Int)= 0.00084527 Iteration 2 RMS(Cart)= 0.00097611 RMS(Int)= 0.00026930 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00026930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83737 -0.07705 0.00000 -0.07684 -0.07666 2.76071 R2 2.81669 -0.04899 0.00000 -0.05361 -0.05310 2.76359 R3 2.11074 -0.00829 0.00000 -0.00613 -0.00613 2.10460 R4 2.11411 -0.00675 0.00000 -0.00510 -0.00510 2.10901 R5 2.87658 -0.01581 0.00000 -0.00929 -0.00938 2.86720 R6 3.86076 0.00737 0.00000 0.01577 0.01577 3.87653 R7 2.83710 -0.07730 0.00000 -0.07708 -0.07689 2.76021 R8 2.11417 -0.00675 0.00000 -0.00504 -0.00504 2.10913 R9 2.87623 -0.01600 0.00000 -0.00959 -0.00967 2.86656 R10 3.89282 0.00598 0.00000 0.01172 0.01173 3.90455 R11 2.11072 -0.00830 0.00000 -0.00614 -0.00614 2.10459 R12 2.11704 0.00120 0.00000 0.00065 0.00065 2.11770 R13 2.11674 0.00031 0.00000 0.00096 0.00096 2.11770 R14 2.87622 -0.00423 0.00000 0.00107 0.00082 2.87704 R15 2.11701 0.00121 0.00000 0.00064 0.00064 2.11765 R16 2.11674 0.00031 0.00000 0.00095 0.00095 2.11769 R17 2.65245 0.07656 0.00000 0.05333 0.05331 2.70577 R18 2.64140 0.00718 0.00000 0.00588 0.00592 2.64732 R19 2.52366 -0.17488 0.00000 -0.15383 -0.15383 2.36983 R20 2.73061 -0.02483 0.00000 -0.02279 -0.02310 2.70751 R21 2.04869 0.00097 0.00000 0.00111 0.00095 2.04964 R22 2.65262 0.07656 0.00000 0.05330 0.05328 2.70591 R23 2.04809 0.00078 0.00000 0.00078 0.00063 2.04871 R24 2.64103 0.00725 0.00000 0.00606 0.00610 2.64713 R25 2.52388 -0.17478 0.00000 -0.15396 -0.15396 2.36992 A1 1.93093 0.01340 0.00000 0.01903 0.01904 1.94997 A2 1.92560 0.01234 0.00000 0.02736 0.02665 1.95224 A3 1.93164 0.00064 0.00000 0.01067 0.00975 1.94139 A4 1.93100 0.01197 0.00000 0.02302 0.02281 1.95381 A5 1.91431 0.01184 0.00000 0.02437 0.02376 1.93808 A6 1.83725 -0.02369 0.00000 -0.05352 -0.05312 1.78413 A7 1.91420 -0.00053 0.00000 -0.00002 -0.00046 1.91374 A8 1.53739 -0.00335 0.00000 -0.00613 -0.00593 1.53146 A9 2.28679 0.00484 0.00000 0.01417 0.01441 2.30120 A10 1.93079 0.01184 0.00000 0.02284 0.02264 1.95343 A11 1.91464 0.01206 0.00000 0.02478 0.02417 1.93881 A12 1.85160 -0.02387 0.00000 -0.05404 -0.05365 1.79795 A13 1.91425 -0.00054 0.00000 -0.00002 -0.00048 1.91377 A14 1.52207 -0.00314 0.00000 -0.00542 -0.00521 1.51686 A15 2.28411 0.00478 0.00000 0.01397 0.01422 2.29833 A16 1.93089 0.01336 0.00000 0.01899 0.01901 1.94991 A17 1.93149 0.00059 0.00000 0.01056 0.00964 1.94113 A18 1.92584 0.01243 0.00000 0.02752 0.02680 1.95264 A19 1.91351 0.00201 0.00000 0.00371 0.00381 1.91732 A20 1.90984 -0.00075 0.00000 -0.00321 -0.00310 1.90674 A21 1.91470 -0.00323 0.00000 -0.00040 -0.00078 1.91392 A22 1.87450 -0.00070 0.00000 -0.00092 -0.00097 1.87354 A23 1.92856 0.00582 0.00000 0.00443 0.00466 1.93322 A24 1.92229 -0.00312 0.00000 -0.00365 -0.00369 1.91860 A25 1.91485 -0.00319 0.00000 -0.00019 -0.00057 1.91428 A26 1.91347 0.00194 0.00000 0.00357 0.00367 1.91714 A27 1.90991 -0.00066 0.00000 -0.00312 -0.00302 1.90689 A28 1.92857 0.00585 0.00000 0.00442 0.00465 1.93322 A29 1.92219 -0.00316 0.00000 -0.00376 -0.00379 1.91840 A30 1.87440 -0.00073 0.00000 -0.00096 -0.00101 1.87339 A31 1.92248 0.00698 0.00000 -0.00386 -0.00392 1.91856 A32 2.21073 0.02249 0.00000 0.04493 0.04495 2.25568 A33 2.14997 -0.02947 0.00000 -0.04107 -0.04105 2.10893 A34 1.85910 -0.00365 0.00000 0.00161 0.00166 1.86076 A35 2.22421 0.00218 0.00000 -0.01218 -0.01192 2.21229 A36 2.19973 0.00139 0.00000 0.01025 0.00975 2.20948 A37 1.85846 -0.00332 0.00000 0.00194 0.00198 1.86044 A38 2.19928 0.00087 0.00000 0.00932 0.00884 2.20813 A39 2.22530 0.00238 0.00000 -0.01157 -0.01131 2.21399 A40 1.92292 0.00675 0.00000 -0.00411 -0.00417 1.91875 A41 2.21056 0.02264 0.00000 0.04513 0.04515 2.25571 A42 2.14971 -0.02939 0.00000 -0.04102 -0.04099 2.10872 A43 1.86181 -0.00676 0.00000 0.00440 0.00441 1.86622 A44 1.41727 -0.01060 0.00000 -0.02812 -0.02787 1.38939 A45 1.42607 -0.01079 0.00000 -0.02891 -0.02868 1.39738 D1 3.14037 0.00238 0.00000 0.00289 0.00292 -3.13989 D2 1.02643 -0.01245 0.00000 -0.02793 -0.02847 0.99796 D3 -1.50617 -0.00713 0.00000 -0.01821 -0.01901 -1.52518 D4 -0.99941 0.02083 0.00000 0.04822 0.04888 -0.95053 D5 -3.11335 0.00600 0.00000 0.01740 0.01748 -3.09587 D6 0.63724 0.01133 0.00000 0.02712 0.02694 0.66418 D7 0.00064 -0.00010 0.00000 -0.00026 -0.00025 0.00039 D8 2.14071 0.02531 0.00000 0.05508 0.05529 2.19600 D9 -2.13925 -0.02546 0.00000 -0.05550 -0.05571 -2.19496 D10 0.00082 -0.00006 0.00000 -0.00016 -0.00016 0.00066 D11 -1.01769 0.02221 0.00000 0.03909 0.03933 -0.97836 D12 -3.13859 0.01576 0.00000 0.03146 0.03157 -3.10703 D13 1.09307 0.01590 0.00000 0.03238 0.03243 1.12550 D14 3.14146 0.00010 0.00000 -0.00508 -0.00490 3.13656 D15 1.02055 -0.00635 0.00000 -0.01272 -0.01266 1.00789 D16 -1.03097 -0.00621 0.00000 -0.01180 -0.01180 -1.04277 D17 1.30342 0.00257 0.00000 -0.00475 -0.00454 1.29888 D18 -0.81749 -0.00389 0.00000 -0.01238 -0.01231 -0.82980 D19 -2.86901 -0.00375 0.00000 -0.01146 -0.01145 -2.88046 D20 2.15303 -0.01343 0.00000 -0.02675 -0.02702 2.12601 D21 -2.19491 -0.00354 0.00000 -0.00820 -0.00799 -2.20289 D22 -0.19346 -0.00567 0.00000 -0.00886 -0.00903 -0.20249 D23 -3.14142 -0.00236 0.00000 -0.00282 -0.00286 3.13891 D24 0.99840 -0.02078 0.00000 -0.04810 -0.04877 0.94964 D25 -1.02734 0.01252 0.00000 0.02815 0.02869 -0.99865 D26 3.11248 -0.00590 0.00000 -0.01713 -0.01722 3.09526 D27 1.51655 0.00684 0.00000 0.01736 0.01818 1.53472 D28 -0.62682 -0.01158 0.00000 -0.02792 -0.02773 -0.65455 D29 3.13751 -0.01580 0.00000 -0.03169 -0.03180 3.10571 D30 -1.09404 -0.01591 0.00000 -0.03251 -0.03257 -1.12662 D31 1.01670 -0.02224 0.00000 -0.03929 -0.03953 0.97716 D32 -1.02166 0.00628 0.00000 0.01253 0.01249 -1.00917 D33 1.02997 0.00617 0.00000 0.01171 0.01171 1.04169 D34 3.14071 -0.00016 0.00000 0.00494 0.00475 -3.13772 D35 0.79259 0.00400 0.00000 0.01284 0.01277 0.80536 D36 2.84422 0.00388 0.00000 0.01201 0.01200 2.85621 D37 -1.32823 -0.00245 0.00000 0.00524 0.00504 -1.32319 D38 -2.14579 0.01367 0.00000 0.02742 0.02767 -2.11812 D39 2.20583 0.00360 0.00000 0.00825 0.00805 2.21388 D40 0.21954 0.00567 0.00000 0.00869 0.00889 0.22843 D41 0.00091 0.00009 0.00000 0.00019 0.00019 0.00110 D42 2.11273 0.00419 0.00000 0.00735 0.00741 2.12013 D43 -2.10242 0.00494 0.00000 0.00655 0.00666 -2.09575 D44 -2.11085 -0.00405 0.00000 -0.00701 -0.00706 -2.11791 D45 0.00097 0.00004 0.00000 0.00015 0.00015 0.00112 D46 2.06901 0.00080 0.00000 -0.00065 -0.00059 2.06842 D47 2.10412 -0.00485 0.00000 -0.00634 -0.00645 2.09767 D48 -2.06725 -0.00076 0.00000 0.00082 0.00077 -2.06649 D49 0.00079 0.00000 0.00000 0.00002 0.00002 0.00081 D50 -0.00225 -0.00061 0.00000 -0.00254 -0.00255 -0.00481 D51 -3.12649 0.00461 0.00000 0.01697 0.01691 -3.10958 D52 3.13729 -0.00143 0.00000 -0.00593 -0.00597 3.13132 D53 0.01305 0.00379 0.00000 0.01358 0.01349 0.02654 D54 0.00382 0.00100 0.00000 0.00427 0.00429 0.00812 D55 -3.13580 0.00172 0.00000 0.00740 0.00726 -3.12854 D56 -0.00021 -0.00003 0.00000 -0.00017 -0.00017 -0.00038 D57 -3.12496 0.00484 0.00000 0.01882 0.01906 -3.10589 D58 3.12435 -0.00515 0.00000 -0.01962 -0.01987 3.10447 D59 -0.00040 -0.00028 0.00000 -0.00063 -0.00064 -0.00104 D60 -1.54744 0.00052 0.00000 -0.00155 -0.00145 -1.54889 D61 1.61473 0.00675 0.00000 0.02173 0.02192 1.63665 D62 0.00260 0.00067 0.00000 0.00283 0.00284 0.00544 D63 -3.13717 0.00138 0.00000 0.00601 0.00605 -3.13112 D64 3.12702 -0.00432 0.00000 -0.01626 -0.01622 3.11079 D65 -0.01275 -0.00361 0.00000 -0.01308 -0.01301 -0.02576 D66 -1.64111 -0.00566 0.00000 -0.01871 -0.01891 -1.66001 D67 1.52085 0.00029 0.00000 0.00405 0.00395 1.52479 D68 -0.00396 -0.00102 0.00000 -0.00438 -0.00440 -0.00836 D69 3.13588 -0.00164 0.00000 -0.00732 -0.00719 3.12868 Item Value Threshold Converged? Maximum Force 0.174877 0.000450 NO RMS Force 0.026865 0.000300 NO Maximum Displacement 0.165564 0.001800 NO RMS Displacement 0.031649 0.001200 NO Predicted change in Energy=-8.723127D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057261 -1.399969 0.042477 2 6 0 -1.598892 -1.447870 0.114011 3 6 0 -2.463748 0.944355 0.114250 4 6 0 -3.554373 -0.024623 0.042923 5 1 0 -3.448469 -1.969975 -0.830677 6 1 0 -4.220293 0.163566 -0.829694 7 1 0 -2.839304 1.995372 0.112019 8 1 0 -1.215416 -2.495956 0.112136 9 6 0 -1.606479 0.711580 1.343861 10 1 0 -0.755872 1.441019 1.358445 11 1 0 -2.220724 0.896201 2.262801 12 6 0 -1.089580 -0.720448 1.344268 13 1 0 0.030774 -0.738444 1.360240 14 1 0 -1.445275 -1.254422 2.263058 15 6 0 0.023298 1.689547 -0.917310 16 6 0 -1.018918 0.885964 -1.481379 17 6 0 -0.542042 -0.465090 -1.477598 18 6 0 0.772928 -0.433064 -0.911756 19 8 0 1.111837 0.881152 -0.565027 20 1 0 -1.969131 1.235169 -1.870683 21 1 0 -1.063115 -1.334213 -1.862895 22 8 0 0.056353 2.929206 -0.730718 23 8 0 1.576950 -1.376077 -0.719227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460907 0.000000 3 C 2.419352 2.543760 0.000000 4 C 1.462429 2.419626 1.460640 0.000000 5 H 1.113709 2.141486 3.218055 2.135131 0.000000 6 H 2.134940 3.218547 2.141521 1.113699 2.268856 7 H 3.403041 3.659856 1.116103 2.143940 4.121133 8 H 2.144396 1.116039 3.659792 3.403381 2.480339 9 C 2.873501 2.485119 1.516917 2.455347 3.913091 10 H 3.885792 3.256529 2.170607 3.422033 4.865924 11 H 3.301822 3.240161 2.162788 2.748526 4.392257 12 C 2.455234 1.517259 2.484522 2.872782 3.443263 13 H 3.421999 2.170757 3.256830 3.885633 4.292077 14 H 2.747847 2.163198 3.238717 3.299955 3.754464 15 C 4.467230 3.679471 2.793711 4.081685 5.045074 16 C 3.420887 2.885900 2.153363 3.095350 3.805590 17 C 3.083983 2.148489 2.865915 3.402960 3.336241 18 C 4.063965 2.776250 3.664157 4.450143 4.493202 19 O 4.791029 3.637787 3.640085 4.792030 5.384783 20 H 3.433389 3.357794 2.066199 2.786029 3.680082 21 H 2.758874 2.051373 3.326071 3.399049 2.675740 22 O 5.388337 4.755229 3.317305 4.728738 6.024595 23 O 4.696454 3.284116 4.733532 5.360763 5.061618 6 7 8 9 10 6 H 0.000000 7 H 2.479812 0.000000 8 H 4.121819 4.775881 0.000000 9 C 3.443354 2.164581 3.458087 0.000000 10 H 4.292091 2.490295 4.155026 1.120636 0.000000 11 H 3.754804 2.493327 4.140378 1.120639 1.805679 12 C 3.912666 3.457694 2.164812 1.522462 2.187122 13 H 4.866313 4.155617 2.489900 2.187107 2.317083 14 H 4.390505 4.139015 2.494135 2.176253 2.925578 15 C 4.510472 3.057374 4.484708 2.953894 2.418250 16 C 3.345945 2.661486 3.743699 2.890955 2.905492 17 C 3.787415 3.722657 2.665540 3.237007 3.423758 18 C 5.029409 4.471425 3.042596 3.472694 3.317112 19 O 5.386705 4.160696 4.156864 3.325936 2.738893 20 H 2.701799 2.294825 4.291964 3.277035 3.455668 21 H 3.643984 4.259257 2.296430 3.842369 4.263020 22 O 5.093943 3.157068 5.635617 3.462189 2.690541 23 O 5.999227 5.617912 3.121314 4.329996 4.206520 11 12 13 14 15 11 H 0.000000 12 C 2.176406 0.000000 13 H 2.925051 1.120613 0.000000 14 H 2.286154 1.120635 1.805557 0.000000 15 C 3.972171 3.487307 3.329028 4.575850 0.000000 16 C 3.932344 3.251128 3.437347 4.334033 1.431829 17 C 4.319916 2.885816 2.907949 3.928280 2.296953 18 C 4.561438 2.939587 2.409568 3.959104 2.251100 19 O 4.370675 3.325172 2.738328 4.370077 1.400900 20 H 4.154984 3.864448 4.281779 4.853896 2.255028 21 H 4.830753 3.265471 3.455450 4.144382 3.349261 22 O 4.275435 4.351862 4.221897 5.359135 1.254059 23 O 5.336485 3.434857 2.668599 4.247667 3.442545 16 17 18 19 20 16 C 0.000000 17 C 1.432750 0.000000 18 C 2.296741 1.431904 0.000000 19 O 2.319449 2.319584 1.400802 0.000000 20 H 1.084622 2.254324 3.349840 3.364882 0.000000 21 H 2.253152 1.084133 2.255612 3.364925 2.724454 22 O 2.427867 3.526635 3.442545 2.309984 2.876085 23 O 3.526505 2.427993 1.254110 2.309803 4.551829 21 22 23 21 H 0.000000 22 O 4.551019 0.000000 23 O 2.877442 4.565940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.565698 0.708666 -0.493202 2 6 0 1.300494 1.261766 -0.016138 3 6 0 1.278160 -1.281890 -0.010296 4 6 0 2.552850 -0.753702 -0.489517 5 1 0 2.840373 1.107091 -1.496277 6 1 0 2.821124 -1.161676 -1.490472 7 1 0 1.263697 -2.397897 -0.008701 8 1 0 1.305666 2.377788 -0.019089 9 6 0 0.961796 -0.765640 1.380545 10 1 0 -0.036050 -1.152921 1.712422 11 1 0 1.727225 -1.153267 2.101445 12 6 0 0.976064 0.756751 1.377339 13 1 0 -0.013942 1.164054 1.708651 14 1 0 1.749287 1.132774 2.096058 15 6 0 -1.503326 -1.113049 -0.209412 16 6 0 -0.475950 -0.722740 -1.127176 17 6 0 -0.451819 0.709804 -1.130026 18 6 0 -1.465907 1.137736 -0.214139 19 8 0 -2.100477 0.023824 0.350457 20 1 0 0.139028 -1.380983 -1.731265 21 1 0 0.185895 1.343063 -1.736368 22 8 0 -1.888356 -2.263577 0.107922 23 8 0 -1.812502 2.301723 0.098586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360669 0.8516609 0.6472089 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7820035686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000178 0.002009 -0.001296 Ang= -0.27 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) = 0.752386396229E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0016 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 0.055196564 0.070145019 -0.062443758 2 6 -0.058634704 -0.041306771 0.082611196 3 6 -0.071449682 -0.004717231 0.081944110 4 6 0.087302798 -0.018676924 -0.062664557 5 1 -0.013408110 -0.015857984 0.022681176 6 1 -0.020377869 0.003641361 0.022663391 7 1 0.010806562 -0.000626493 -0.015690245 8 1 0.008043586 0.007447552 -0.015846192 9 6 0.007788237 -0.001631346 -0.016955404 10 1 0.000757263 0.000198049 0.001333637 11 1 -0.001244306 0.001088618 -0.000615877 12 6 0.004913510 0.006101535 -0.016836372 13 1 0.000713050 0.000310302 0.001439520 14 1 -0.000265652 -0.001649492 -0.000628356 15 6 0.013480137 0.095771558 0.013170514 16 6 -0.039142506 -0.065766195 -0.003134303 17 6 -0.070253609 0.026577039 -0.004220726 18 6 0.070814183 -0.066059167 0.013117514 19 8 0.019690687 0.007075177 0.008668864 20 1 0.003642872 0.006715612 -0.021055206 21 1 0.007033192 -0.003254022 -0.021825746 22 8 0.013093484 -0.061740964 -0.002680771 23 8 -0.028499688 0.056214769 -0.003032409 ------------------------------------------------------------------- Cartesian Forces: Max 0.095771558 RMS 0.036322244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061085771 RMS 0.014152343 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.19902 -0.00072 0.00067 0.00331 0.00391 Eigenvalues --- 0.01095 0.01132 0.01473 0.01638 0.01672 Eigenvalues --- 0.01973 0.02018 0.02840 0.02881 0.03472 Eigenvalues --- 0.03652 0.03670 0.03789 0.03944 0.04159 Eigenvalues --- 0.04257 0.04565 0.04800 0.04908 0.05501 Eigenvalues --- 0.06416 0.06887 0.07140 0.07469 0.07563 Eigenvalues --- 0.09025 0.09133 0.10134 0.10363 0.13315 Eigenvalues --- 0.13606 0.14831 0.15619 0.18890 0.23507 Eigenvalues --- 0.23829 0.25810 0.27139 0.28812 0.29063 Eigenvalues --- 0.31773 0.32181 0.32261 0.32490 0.32597 Eigenvalues --- 0.33537 0.34601 0.36271 0.36729 0.37499 Eigenvalues --- 0.37874 0.38386 0.42018 0.47083 0.49647 Eigenvalues --- 0.57706 0.64922 0.84572 Eigenvectors required to have negative eigenvalues: A45 A44 R2 D61 D66 1 -0.39076 -0.38366 -0.27086 0.24961 -0.23922 R10 R20 R6 R1 R7 1 -0.21624 0.21049 -0.20509 0.19622 0.19544 RFO step: Lambda0=4.222765292D-05 Lambda=-1.05697879D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.03180282 RMS(Int)= 0.00200497 Iteration 2 RMS(Cart)= 0.00235282 RMS(Int)= 0.00106313 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00106313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76071 -0.04838 0.00000 -0.09519 -0.09455 2.66616 R2 2.76359 -0.02819 0.00000 -0.03618 -0.03455 2.72904 R3 2.10460 -0.00496 0.00000 -0.00783 -0.00783 2.09678 R4 2.10901 -0.00420 0.00000 -0.00695 -0.00695 2.10206 R5 2.86720 -0.00911 0.00000 -0.01456 -0.01474 2.85246 R6 3.87653 0.00911 0.00000 0.10047 0.10051 3.97704 R7 2.76021 -0.04851 0.00000 -0.09534 -0.09467 2.66554 R8 2.10913 -0.00419 0.00000 -0.00693 -0.00693 2.10220 R9 2.86656 -0.00923 0.00000 -0.01461 -0.01478 2.85177 R10 3.90455 0.00773 0.00000 0.09155 0.09160 3.99615 R11 2.10459 -0.00496 0.00000 -0.00785 -0.00785 2.09674 R12 2.11770 0.00072 0.00000 0.00069 0.00069 2.11838 R13 2.11770 0.00036 0.00000 0.00203 0.00203 2.11973 R14 2.87704 -0.00066 0.00000 0.00412 0.00360 2.88064 R15 2.11765 0.00073 0.00000 0.00071 0.00071 2.11837 R16 2.11769 0.00036 0.00000 0.00203 0.00203 2.11973 R17 2.70577 0.05302 0.00000 0.04016 0.04016 2.74593 R18 2.64732 0.00791 0.00000 0.00532 0.00529 2.65261 R19 2.36983 -0.06109 0.00000 -0.00887 -0.00887 2.36096 R20 2.70751 -0.01728 0.00000 -0.03901 -0.04009 2.66742 R21 2.04964 0.00168 0.00000 0.00525 0.00458 2.05422 R22 2.70591 0.05301 0.00000 0.04020 0.04021 2.74612 R23 2.04871 0.00158 0.00000 0.00524 0.00456 2.05328 R24 2.64713 0.00797 0.00000 0.00541 0.00538 2.65251 R25 2.36992 -0.06101 0.00000 -0.00903 -0.00903 2.36090 A1 1.94997 0.00979 0.00000 0.03080 0.03036 1.98033 A2 1.95224 0.01118 0.00000 0.05377 0.05056 2.00280 A3 1.94139 0.00161 0.00000 0.02917 0.02526 1.96665 A4 1.95381 0.01008 0.00000 0.04761 0.04558 1.99939 A5 1.93808 0.01079 0.00000 0.04692 0.04362 1.98169 A6 1.78413 -0.02090 0.00000 -0.08667 -0.08531 1.69883 A7 1.91374 -0.00006 0.00000 0.01664 0.01439 1.92813 A8 1.53146 -0.00245 0.00000 -0.01891 -0.01784 1.51362 A9 2.30120 0.00306 0.00000 -0.00252 -0.00160 2.29960 A10 1.95343 0.00999 0.00000 0.04779 0.04577 1.99919 A11 1.93881 0.01095 0.00000 0.04733 0.04399 1.98280 A12 1.79795 -0.02110 0.00000 -0.08873 -0.08742 1.71052 A13 1.91377 -0.00009 0.00000 0.01661 0.01432 1.92809 A14 1.51686 -0.00225 0.00000 -0.01650 -0.01536 1.50150 A15 2.29833 0.00305 0.00000 -0.00246 -0.00163 2.29670 A16 1.94991 0.00975 0.00000 0.03072 0.03032 1.98023 A17 1.94113 0.00158 0.00000 0.02920 0.02529 1.96642 A18 1.95264 0.01124 0.00000 0.05379 0.05054 2.00318 A19 1.91732 0.00162 0.00000 0.00350 0.00373 1.92105 A20 1.90674 -0.00117 0.00000 -0.00908 -0.00876 1.89798 A21 1.91392 -0.00134 0.00000 0.01037 0.00939 1.92331 A22 1.87354 -0.00043 0.00000 -0.00055 -0.00069 1.87285 A23 1.93322 0.00363 0.00000 0.00080 0.00154 1.93476 A24 1.91860 -0.00233 0.00000 -0.00551 -0.00573 1.91287 A25 1.91428 -0.00129 0.00000 0.01066 0.00967 1.92395 A26 1.91714 0.00155 0.00000 0.00328 0.00352 1.92066 A27 1.90689 -0.00112 0.00000 -0.00905 -0.00873 1.89816 A28 1.93322 0.00364 0.00000 0.00084 0.00158 1.93480 A29 1.91840 -0.00237 0.00000 -0.00568 -0.00589 1.91251 A30 1.87339 -0.00045 0.00000 -0.00052 -0.00067 1.87272 A31 1.91856 0.00107 0.00000 -0.00724 -0.00729 1.91127 A32 2.25568 0.01854 0.00000 0.04474 0.04476 2.30044 A33 2.10893 -0.01962 0.00000 -0.03752 -0.03750 2.07143 A34 1.86076 -0.00052 0.00000 0.00563 0.00572 1.86648 A35 2.21229 -0.00202 0.00000 -0.02484 -0.02473 2.18756 A36 2.20948 0.00235 0.00000 0.01786 0.01696 2.22644 A37 1.86044 -0.00030 0.00000 0.00579 0.00587 1.86632 A38 2.20813 0.00195 0.00000 0.01761 0.01668 2.22481 A39 2.21399 -0.00184 0.00000 -0.02476 -0.02466 2.18933 A40 1.91875 0.00091 0.00000 -0.00739 -0.00743 1.91132 A41 2.25571 0.01864 0.00000 0.04477 0.04479 2.30049 A42 2.10872 -0.01956 0.00000 -0.03740 -0.03738 2.07134 A43 1.86622 -0.00118 0.00000 0.00315 0.00304 1.86926 A44 1.38939 -0.00667 0.00000 -0.01683 -0.01672 1.37268 A45 1.39738 -0.00687 0.00000 -0.01962 -0.01963 1.37775 D1 -3.13989 0.00192 0.00000 0.02055 0.02102 -3.11887 D2 0.99796 -0.01311 0.00000 -0.06946 -0.07134 0.92662 D3 -1.52518 -0.00705 0.00000 -0.02492 -0.02741 -1.55260 D4 -0.95053 0.02032 0.00000 0.12481 0.12730 -0.82323 D5 -3.09587 0.00529 0.00000 0.03479 0.03493 -3.06093 D6 0.66418 0.01135 0.00000 0.07934 0.07886 0.74304 D7 0.00039 -0.00007 0.00000 -0.00025 -0.00022 0.00016 D8 2.19600 0.02346 0.00000 0.11687 0.11764 2.31364 D9 -2.19496 -0.02359 0.00000 -0.11738 -0.11813 -2.31309 D10 0.00066 -0.00005 0.00000 -0.00027 -0.00027 0.00039 D11 -0.97836 0.01901 0.00000 0.07902 0.08012 -0.89824 D12 -3.10703 0.01431 0.00000 0.06894 0.06946 -3.03757 D13 1.12550 0.01461 0.00000 0.07300 0.07337 1.19887 D14 3.13656 -0.00129 0.00000 -0.02608 -0.02548 3.11108 D15 1.00789 -0.00599 0.00000 -0.03616 -0.03614 0.97175 D16 -1.04277 -0.00569 0.00000 -0.03211 -0.03223 -1.07500 D17 1.29888 0.00051 0.00000 -0.01369 -0.01288 1.28599 D18 -0.82980 -0.00419 0.00000 -0.02377 -0.02354 -0.85334 D19 -2.88046 -0.00389 0.00000 -0.01972 -0.01963 -2.90009 D20 2.12601 -0.01149 0.00000 -0.04892 -0.04858 2.07743 D21 -2.20289 -0.00264 0.00000 -0.00817 -0.00704 -2.20994 D22 -0.20249 -0.00398 0.00000 -0.00422 -0.00479 -0.20728 D23 3.13891 -0.00190 0.00000 -0.02069 -0.02120 3.11770 D24 0.94964 -0.02028 0.00000 -0.12496 -0.12749 0.82214 D25 -0.99865 0.01317 0.00000 0.06977 0.07165 -0.92700 D26 3.09526 -0.00521 0.00000 -0.03450 -0.03464 3.06062 D27 1.53472 0.00680 0.00000 0.02227 0.02483 1.55955 D28 -0.65455 -0.01157 0.00000 -0.08201 -0.08146 -0.73601 D29 3.10571 -0.01438 0.00000 -0.06935 -0.06990 3.03581 D30 -1.12662 -0.01465 0.00000 -0.07332 -0.07373 -1.20035 D31 0.97716 -0.01906 0.00000 -0.07934 -0.08046 0.89670 D32 -1.00917 0.00592 0.00000 0.03632 0.03631 -0.97286 D33 1.04169 0.00565 0.00000 0.03235 0.03248 1.07416 D34 -3.13772 0.00124 0.00000 0.02633 0.02574 -3.11198 D35 0.80536 0.00434 0.00000 0.02744 0.02724 0.83260 D36 2.85621 0.00407 0.00000 0.02347 0.02341 2.87962 D37 -1.32319 -0.00035 0.00000 0.01746 0.01667 -1.30652 D38 -2.11812 0.01172 0.00000 0.04951 0.04901 -2.06911 D39 2.21388 0.00269 0.00000 0.00722 0.00613 2.22001 D40 0.22843 0.00394 0.00000 0.00079 0.00146 0.22988 D41 0.00110 0.00008 0.00000 0.00026 0.00025 0.00135 D42 2.12013 0.00353 0.00000 0.01197 0.01222 2.13235 D43 -2.09575 0.00375 0.00000 0.00828 0.00867 -2.08708 D44 -2.11791 -0.00341 0.00000 -0.01152 -0.01177 -2.12968 D45 0.00112 0.00004 0.00000 0.00020 0.00020 0.00132 D46 2.06842 0.00026 0.00000 -0.00350 -0.00335 2.06507 D47 2.09767 -0.00366 0.00000 -0.00788 -0.00828 2.08939 D48 -2.06649 -0.00021 0.00000 0.00384 0.00369 -2.06280 D49 0.00081 0.00000 0.00000 0.00014 0.00015 0.00096 D50 -0.00481 -0.00066 0.00000 -0.00379 -0.00375 -0.00855 D51 -3.10958 0.00476 0.00000 0.03379 0.03345 -3.07613 D52 3.13132 -0.00165 0.00000 -0.00857 -0.00851 3.12280 D53 0.02654 0.00377 0.00000 0.02901 0.02868 0.05523 D54 0.00812 0.00110 0.00000 0.00629 0.00624 0.01436 D55 -3.12854 0.00186 0.00000 0.01032 0.01001 -3.11853 D56 -0.00038 -0.00003 0.00000 -0.00019 -0.00020 -0.00057 D57 -3.10589 0.00528 0.00000 0.03950 0.04026 -3.06563 D58 3.10447 -0.00556 0.00000 -0.03886 -0.03963 3.06484 D59 -0.00104 -0.00024 0.00000 0.00083 0.00082 -0.00022 D60 -1.54889 -0.00120 0.00000 -0.01939 -0.01934 -1.56823 D61 1.63665 0.00535 0.00000 0.02598 0.02608 1.66273 D62 0.00544 0.00072 0.00000 0.00410 0.00408 0.00951 D63 -3.13112 0.00163 0.00000 0.00886 0.00879 -3.12233 D64 3.11079 -0.00452 0.00000 -0.03461 -0.03424 3.07656 D65 -0.02576 -0.00361 0.00000 -0.02986 -0.02952 -0.05528 D66 -1.66001 -0.00430 0.00000 -0.02106 -0.02119 -1.68120 D67 1.52479 0.00201 0.00000 0.02560 0.02550 1.55029 D68 -0.00836 -0.00112 0.00000 -0.00641 -0.00636 -0.01472 D69 3.12868 -0.00181 0.00000 -0.01043 -0.01010 3.11858 Item Value Threshold Converged? Maximum Force 0.061086 0.000450 NO RMS Force 0.014152 0.000300 NO Maximum Displacement 0.106000 0.001800 NO RMS Displacement 0.032577 0.001200 NO Predicted change in Energy=-5.289046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007369 -1.371314 -0.013383 2 6 0 -1.609975 -1.463631 0.157872 3 6 0 -2.482935 0.950859 0.158352 4 6 0 -3.498280 -0.013167 -0.012976 5 1 0 -3.413265 -1.972712 -0.852851 6 1 0 -4.195321 0.189810 -0.852040 7 1 0 -2.838151 2.004854 0.137513 8 1 0 -1.209282 -2.501121 0.137592 9 6 0 -1.618582 0.709095 1.371533 10 1 0 -0.768803 1.439964 1.390221 11 1 0 -2.232668 0.887725 2.293070 12 6 0 -1.101197 -0.724785 1.371836 13 1 0 0.019435 -0.744705 1.392063 14 1 0 -1.460886 -1.253980 2.293146 15 6 0 0.012029 1.688193 -0.940078 16 6 0 -1.052243 0.861068 -1.482887 17 6 0 -0.580894 -0.469442 -1.480711 18 6 0 0.766529 -0.440206 -0.937264 19 8 0 1.108214 0.879261 -0.601874 20 1 0 -1.994552 1.229696 -1.880169 21 1 0 -1.081819 -1.348833 -1.876101 22 8 0 0.095700 2.920562 -0.752526 23 8 0 1.607562 -1.344213 -0.746816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410873 0.000000 3 C 2.386842 2.567455 0.000000 4 C 1.444146 2.387202 1.410541 0.000000 5 H 1.109567 2.128986 3.230374 2.133644 0.000000 6 H 2.133468 3.230759 2.128933 1.109547 2.299590 7 H 3.383772 3.679567 1.112437 2.128573 4.139156 8 H 2.128938 1.112363 3.679509 3.384095 2.473406 9 C 2.859166 2.488732 1.509094 2.443726 3.919294 10 H 3.858052 3.264524 2.166788 3.395673 4.865276 11 H 3.320112 3.236617 2.150266 2.780509 4.412792 12 C 2.443425 1.509456 2.487876 2.858342 3.442705 13 H 3.395506 2.166808 3.264787 3.857927 4.281480 14 H 2.779470 2.150715 3.234694 3.317950 3.771692 15 C 4.397285 3.710847 2.824014 4.009540 5.014228 16 C 3.311418 2.899548 2.179129 2.984631 3.741882 17 C 2.975602 2.175402 2.884709 3.297510 3.267469 18 C 3.995351 2.809714 3.700602 4.384663 4.452683 19 O 4.727520 3.668094 3.671433 4.728956 5.351684 20 H 3.357967 3.399341 2.114671 2.700429 3.650143 21 H 2.679173 2.104560 3.375013 3.330844 2.621432 22 O 5.347483 4.791586 3.370279 4.697914 6.022212 23 O 4.672927 3.344437 4.776908 5.327272 5.061122 6 7 8 9 10 6 H 0.000000 7 H 2.472955 0.000000 8 H 4.139675 4.791348 0.000000 9 C 3.442894 2.165443 3.463470 0.000000 10 H 4.281547 2.484065 4.158755 1.121000 0.000000 11 H 3.772375 2.502202 4.144596 1.121713 1.806379 12 C 3.918637 3.462873 2.165735 1.524369 2.190197 13 H 4.865541 4.159299 2.483634 2.190218 2.322520 14 H 4.410653 4.142899 2.503014 2.174374 2.924310 15 C 4.467068 3.063495 4.494811 2.993505 2.470144 16 C 3.275285 2.668971 3.735629 2.914026 2.944521 17 C 3.727456 3.719677 2.672357 3.255924 3.453026 18 C 5.002414 4.486333 3.050658 3.512861 3.362956 19 O 5.354009 4.169826 4.164683 3.370269 2.793927 20 H 2.642309 2.320252 4.313583 3.314505 3.498874 21 H 3.620777 4.287955 2.323569 3.882050 4.306301 22 O 5.087216 3.199714 5.647117 3.512972 2.744249 23 O 6.003145 5.635836 3.170997 4.371668 4.238594 11 12 13 14 15 11 H 0.000000 12 C 2.174646 0.000000 13 H 2.923800 1.120991 0.000000 14 H 2.276521 1.121711 1.806284 0.000000 15 C 4.016548 3.522312 3.370153 4.612982 0.000000 16 C 3.956256 3.266002 3.462995 4.347280 1.453084 17 C 4.337244 2.910832 2.947710 3.953718 2.302006 18 C 4.603655 2.983509 2.465083 4.007388 2.258177 19 O 4.420664 3.368975 2.792578 4.419518 1.403700 20 H 4.193992 3.897899 4.319942 4.885694 2.262821 21 H 4.869151 3.307402 3.501232 4.187518 3.360978 22 O 4.339284 4.385662 4.247265 5.396840 1.249364 23 O 5.382362 3.494245 2.730634 4.320288 3.431991 16 17 18 19 20 16 C 0.000000 17 C 1.411536 0.000000 18 C 2.301945 1.453182 0.000000 19 O 2.333257 2.333333 1.403648 0.000000 20 H 1.087044 2.246122 3.361727 3.374018 0.000000 21 H 2.244807 1.086549 2.263495 3.374064 2.735308 22 O 2.468342 3.532727 3.432041 2.283592 2.915434 23 O 3.532651 2.468433 1.249333 2.283461 4.569980 21 22 23 21 H 0.000000 22 O 4.569104 0.000000 23 O 2.916860 4.524828 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.492588 0.707703 -0.545667 2 6 0 1.330272 1.276610 0.016411 3 6 0 1.316006 -1.290804 0.018814 4 6 0 2.484491 -0.736419 -0.544148 5 1 0 2.790352 1.132854 -1.526341 6 1 0 2.777868 -1.166701 -1.523883 7 1 0 1.280164 -2.402606 0.007434 8 1 0 1.307331 2.388664 0.003798 9 6 0 1.002776 -0.766742 1.398890 10 1 0 0.010906 -1.159309 1.743457 11 1 0 1.778882 -1.147345 2.113762 12 6 0 1.012354 0.757597 1.397719 13 1 0 0.025977 1.163162 1.742969 14 1 0 1.793968 1.129124 2.111360 15 6 0 -1.493088 -1.120299 -0.215647 16 6 0 -0.441703 -0.710907 -1.131310 17 6 0 -0.424434 0.700522 -1.133155 18 6 0 -1.466108 1.137714 -0.219088 19 8 0 -2.099496 0.016997 0.340413 20 1 0 0.153662 -1.381786 -1.745417 21 1 0 0.187743 1.353307 -1.749352 22 8 0 -1.913891 -2.248199 0.118534 23 8 0 -1.859837 2.276301 0.111715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2332096 0.8488661 0.6506019 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6580809980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000624 -0.003280 -0.001636 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.281413148149E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0006 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 0.030322666 0.042410399 -0.052549060 2 6 -0.034036488 -0.041903020 0.074493484 3 6 -0.052866039 0.011304954 0.073892875 4 6 0.050418258 -0.013333131 -0.052693073 5 1 -0.012118544 -0.013552970 0.018116441 6 1 -0.017943009 0.002695964 0.018102550 7 1 0.009842529 0.000980480 -0.014077263 8 1 0.008308045 0.005576916 -0.014196514 9 6 0.009866793 -0.002392868 -0.012793984 10 1 0.000807124 -0.000165222 0.000606975 11 1 -0.000860323 0.001217335 -0.000431412 12 6 0.006121351 0.007991086 -0.012715216 13 1 0.000526705 0.000644150 0.000654000 14 1 0.000110846 -0.001519112 -0.000452393 15 6 0.011386465 0.076462620 0.010137152 16 6 -0.020395091 -0.041264470 -0.003066899 17 6 -0.040855290 0.019410493 -0.003815736 18 6 0.057013595 -0.052166268 0.010018491 19 8 0.011710449 0.004208478 0.004589154 20 1 0.004181363 0.004911037 -0.016677688 21 1 0.006361260 -0.001478913 -0.017271425 22 8 0.004356704 -0.056773133 -0.004862411 23 8 -0.032259370 0.046735193 -0.005008048 ------------------------------------------------------------------- Cartesian Forces: Max 0.076462620 RMS 0.027965971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056439028 RMS 0.010026535 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.19774 0.00067 0.00331 0.00388 0.00896 Eigenvalues --- 0.01094 0.01287 0.01470 0.01634 0.01838 Eigenvalues --- 0.01994 0.02011 0.02835 0.02884 0.03467 Eigenvalues --- 0.03651 0.03675 0.03848 0.03924 0.04241 Eigenvalues --- 0.04543 0.04572 0.04778 0.04899 0.05989 Eigenvalues --- 0.06371 0.06878 0.07135 0.07463 0.07767 Eigenvalues --- 0.08959 0.09164 0.10295 0.10359 0.13256 Eigenvalues --- 0.13822 0.14811 0.15553 0.18886 0.23481 Eigenvalues --- 0.25288 0.25793 0.27560 0.29039 0.29102 Eigenvalues --- 0.31773 0.32181 0.32261 0.32494 0.32596 Eigenvalues --- 0.33535 0.34814 0.36260 0.37100 0.37491 Eigenvalues --- 0.38371 0.38501 0.42113 0.47827 0.50660 Eigenvalues --- 0.57701 0.64843 0.84988 Eigenvectors required to have negative eigenvalues: A45 A44 R2 D61 D66 1 -0.37822 -0.37191 -0.26869 0.25206 -0.24249 R10 R6 R20 R1 R7 1 -0.23110 -0.22123 0.22012 0.20857 0.20761 RFO step: Lambda0=1.183103978D-03 Lambda=-6.41659249D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.02963995 RMS(Int)= 0.00197416 Iteration 2 RMS(Cart)= 0.00229765 RMS(Int)= 0.00124359 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00124358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66616 -0.01458 0.00000 0.01047 0.01101 2.67717 R2 2.72904 -0.00666 0.00000 -0.04189 -0.04059 2.68845 R3 2.09678 -0.00193 0.00000 -0.00943 -0.00943 2.08734 R4 2.10206 -0.00195 0.00000 -0.00935 -0.00935 2.09271 R5 2.85246 -0.00347 0.00000 -0.01933 -0.01960 2.83286 R6 3.97704 0.01302 0.00000 0.11700 0.11701 4.09405 R7 2.66554 -0.01459 0.00000 0.01103 0.01158 2.67712 R8 2.10220 -0.00195 0.00000 -0.00935 -0.00935 2.09285 R9 2.85177 -0.00349 0.00000 -0.01935 -0.01960 2.83217 R10 3.99615 0.01203 0.00000 0.10750 0.10753 4.10368 R11 2.09674 -0.00192 0.00000 -0.00946 -0.00946 2.08728 R12 2.11838 0.00051 0.00000 0.00187 0.00187 2.12026 R13 2.11973 0.00031 0.00000 0.00289 0.00289 2.12262 R14 2.88064 0.00239 0.00000 0.00322 0.00252 2.88316 R15 2.11837 0.00053 0.00000 0.00190 0.00190 2.12027 R16 2.11973 0.00031 0.00000 0.00289 0.00289 2.12262 R17 2.74593 0.03092 0.00000 0.04015 0.04017 2.78610 R18 2.65261 0.00431 0.00000 0.00733 0.00729 2.65990 R19 2.36096 -0.05644 0.00000 -0.05974 -0.05974 2.30121 R20 2.66742 -0.01121 0.00000 -0.01977 -0.02031 2.64710 R21 2.05422 0.00286 0.00000 0.00155 0.00117 2.05539 R22 2.74612 0.03089 0.00000 0.03997 0.03999 2.78610 R23 2.05328 0.00293 0.00000 0.00146 0.00109 2.05437 R24 2.65251 0.00434 0.00000 0.00735 0.00732 2.65983 R25 2.36090 -0.05630 0.00000 -0.05903 -0.05903 2.30187 A1 1.98033 0.00496 0.00000 0.02788 0.02632 2.00665 A2 2.00280 0.00844 0.00000 0.04893 0.04446 2.04726 A3 1.96665 0.00159 0.00000 0.04073 0.03595 2.00260 A4 1.99939 0.00671 0.00000 0.04481 0.04186 2.04125 A5 1.98169 0.00850 0.00000 0.03976 0.03619 2.01788 A6 1.69883 -0.01383 0.00000 -0.09394 -0.09267 1.60615 A7 1.92813 0.00085 0.00000 0.02469 0.02210 1.95023 A8 1.51362 -0.00114 0.00000 -0.01857 -0.01714 1.49649 A9 2.29960 -0.00220 0.00000 -0.00282 -0.00232 2.29728 A10 1.99919 0.00667 0.00000 0.04468 0.04177 2.04096 A11 1.98280 0.00856 0.00000 0.03992 0.03629 2.01909 A12 1.71052 -0.01398 0.00000 -0.09549 -0.09432 1.61620 A13 1.92809 0.00083 0.00000 0.02471 0.02211 1.95020 A14 1.50150 -0.00101 0.00000 -0.01595 -0.01449 1.48701 A15 2.29670 -0.00215 0.00000 -0.00307 -0.00262 2.29407 A16 1.98023 0.00492 0.00000 0.02789 0.02634 2.00657 A17 1.96642 0.00160 0.00000 0.04079 0.03604 2.00245 A18 2.00318 0.00846 0.00000 0.04880 0.04428 2.04746 A19 1.92105 0.00049 0.00000 0.00060 0.00079 1.92184 A20 1.89798 -0.00149 0.00000 -0.01189 -0.01164 1.88634 A21 1.92331 0.00108 0.00000 0.02104 0.02029 1.94360 A22 1.87285 0.00007 0.00000 0.00001 -0.00014 1.87270 A23 1.93476 0.00141 0.00000 -0.00515 -0.00469 1.93007 A24 1.91287 -0.00166 0.00000 -0.00548 -0.00554 1.90733 A25 1.92395 0.00112 0.00000 0.02126 0.02050 1.94445 A26 1.92066 0.00044 0.00000 0.00044 0.00062 1.92127 A27 1.89816 -0.00147 0.00000 -0.01195 -0.01169 1.88647 A28 1.93480 0.00143 0.00000 -0.00509 -0.00463 1.93018 A29 1.91251 -0.00168 0.00000 -0.00557 -0.00564 1.90687 A30 1.87272 0.00006 0.00000 0.00003 -0.00012 1.87259 A31 1.91127 0.00105 0.00000 -0.00678 -0.00678 1.90449 A32 2.30044 0.01006 0.00000 0.03284 0.03284 2.33328 A33 2.07143 -0.01111 0.00000 -0.02607 -0.02607 2.04536 A34 1.86648 -0.00043 0.00000 0.00336 0.00338 1.86986 A35 2.18756 -0.00286 0.00000 -0.03415 -0.03410 2.15346 A36 2.22644 0.00308 0.00000 0.02746 0.02631 2.25275 A37 1.86632 -0.00029 0.00000 0.00368 0.00370 1.87002 A38 2.22481 0.00288 0.00000 0.02721 0.02608 2.25089 A39 2.18933 -0.00279 0.00000 -0.03421 -0.03415 2.15518 A40 1.91132 0.00096 0.00000 -0.00691 -0.00691 1.90441 A41 2.30049 0.01011 0.00000 0.03276 0.03276 2.33325 A42 2.07134 -0.01107 0.00000 -0.02587 -0.02586 2.04548 A43 1.86926 -0.00130 0.00000 0.00651 0.00644 1.87570 A44 1.37268 0.00105 0.00000 -0.03937 -0.03813 1.33455 A45 1.37775 0.00093 0.00000 -0.04204 -0.04093 1.33683 D1 -3.11887 0.00196 0.00000 0.02479 0.02532 -3.09355 D2 0.92662 -0.01325 0.00000 -0.08823 -0.08973 0.83689 D3 -1.55260 -0.00476 0.00000 -0.03295 -0.03556 -1.58815 D4 -0.82323 0.01761 0.00000 0.16131 0.16365 -0.65958 D5 -3.06093 0.00241 0.00000 0.04828 0.04861 -3.01233 D6 0.74304 0.01089 0.00000 0.10357 0.10278 0.84582 D7 0.00016 -0.00002 0.00000 -0.00026 -0.00023 -0.00006 D8 2.31364 0.01859 0.00000 0.13738 0.13862 2.45227 D9 -2.31309 -0.01865 0.00000 -0.13806 -0.13925 -2.45234 D10 0.00039 -0.00004 0.00000 -0.00041 -0.00040 -0.00001 D11 -0.89824 0.01463 0.00000 0.08841 0.08921 -0.80903 D12 -3.03757 0.01180 0.00000 0.08031 0.08071 -2.95686 D13 1.19887 0.01233 0.00000 0.08702 0.08729 1.28616 D14 3.11108 -0.00273 0.00000 -0.02985 -0.02954 3.08154 D15 0.97175 -0.00557 0.00000 -0.03795 -0.03804 0.93370 D16 -1.07500 -0.00503 0.00000 -0.03124 -0.03146 -1.10646 D17 1.28599 -0.00056 0.00000 -0.02587 -0.02527 1.26072 D18 -0.85334 -0.00340 0.00000 -0.03397 -0.03377 -0.88711 D19 -2.90009 -0.00286 0.00000 -0.02726 -0.02718 -2.92727 D20 2.07743 -0.00787 0.00000 -0.06026 -0.05991 2.01752 D21 -2.20994 -0.00117 0.00000 -0.01679 -0.01571 -2.22564 D22 -0.20728 -0.00185 0.00000 -0.00134 -0.00227 -0.20955 D23 3.11770 -0.00194 0.00000 -0.02455 -0.02509 3.09262 D24 0.82214 -0.01758 0.00000 -0.16105 -0.16340 0.65874 D25 -0.92700 0.01328 0.00000 0.08874 0.09022 -0.83678 D26 3.06062 -0.00236 0.00000 -0.04776 -0.04809 3.01253 D27 1.55955 0.00463 0.00000 0.03053 0.03321 1.59276 D28 -0.73601 -0.01101 0.00000 -0.10597 -0.10510 -0.84111 D29 3.03581 -0.01186 0.00000 -0.08098 -0.08140 2.95442 D30 -1.20035 -0.01238 0.00000 -0.08760 -0.08789 -1.28824 D31 0.89670 -0.01469 0.00000 -0.08897 -0.08978 0.80691 D32 -0.97286 0.00551 0.00000 0.03745 0.03755 -0.93531 D33 1.07416 0.00499 0.00000 0.03084 0.03106 1.10522 D34 -3.11198 0.00268 0.00000 0.02946 0.02917 -3.08281 D35 0.83260 0.00358 0.00000 0.03703 0.03686 0.86945 D36 2.87962 0.00306 0.00000 0.03041 0.03036 2.90998 D37 -1.30652 0.00075 0.00000 0.02904 0.02847 -1.27805 D38 -2.06911 0.00802 0.00000 0.06126 0.06080 -2.00831 D39 2.22001 0.00123 0.00000 0.01688 0.01587 2.23588 D40 0.22988 0.00173 0.00000 -0.00111 -0.00007 0.22982 D41 0.00135 0.00005 0.00000 0.00021 0.00021 0.00157 D42 2.13235 0.00233 0.00000 0.01181 0.01195 2.14430 D43 -2.08708 0.00223 0.00000 0.00527 0.00554 -2.08154 D44 -2.12968 -0.00226 0.00000 -0.01140 -0.01154 -2.14122 D45 0.00132 0.00002 0.00000 0.00020 0.00020 0.00152 D46 2.06507 -0.00008 0.00000 -0.00634 -0.00621 2.05886 D47 2.08939 -0.00216 0.00000 -0.00486 -0.00512 2.08427 D48 -2.06280 0.00012 0.00000 0.00674 0.00662 -2.05618 D49 0.00096 0.00001 0.00000 0.00021 0.00021 0.00116 D50 -0.00855 -0.00029 0.00000 -0.00500 -0.00491 -0.01346 D51 -3.07613 0.00240 0.00000 0.03907 0.03858 -3.03755 D52 3.12280 -0.00070 0.00000 -0.00715 -0.00696 3.11584 D53 0.05523 0.00199 0.00000 0.03692 0.03652 0.09175 D54 0.01436 0.00046 0.00000 0.00811 0.00799 0.02235 D55 -3.11853 0.00068 0.00000 0.00955 0.00929 -3.10924 D56 -0.00057 0.00000 0.00000 -0.00001 -0.00001 -0.00058 D57 -3.06563 0.00295 0.00000 0.04824 0.04965 -3.01599 D58 3.06484 -0.00311 0.00000 -0.04882 -0.05026 3.01458 D59 -0.00022 -0.00015 0.00000 -0.00058 -0.00060 -0.00082 D60 -1.56823 -0.00230 0.00000 -0.00560 -0.00509 -1.57332 D61 1.66273 0.00117 0.00000 0.04945 0.05036 1.71309 D62 0.00951 0.00030 0.00000 0.00501 0.00493 0.01444 D63 -3.12233 0.00068 0.00000 0.00700 0.00682 -3.11551 D64 3.07656 -0.00226 0.00000 -0.03860 -0.03812 3.03844 D65 -0.05528 -0.00189 0.00000 -0.03662 -0.03623 -0.09150 D66 -1.68120 -0.00048 0.00000 -0.04338 -0.04432 -1.72552 D67 1.55029 0.00282 0.00000 0.01103 0.01048 1.56077 D68 -0.01472 -0.00046 0.00000 -0.00811 -0.00799 -0.02272 D69 3.11858 -0.00066 0.00000 -0.00943 -0.00917 3.10941 Item Value Threshold Converged? Maximum Force 0.056439 0.000450 NO RMS Force 0.010027 0.000300 NO Maximum Displacement 0.127497 0.001800 NO RMS Displacement 0.029804 0.001200 NO Predicted change in Energy=-3.864668D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978855 -1.348951 -0.080680 2 6 0 -1.596411 -1.485003 0.197480 3 6 0 -2.487139 0.977630 0.197997 4 6 0 -3.462752 -0.011108 -0.080445 5 1 0 -3.402350 -1.993577 -0.871372 6 1 0 -4.200680 0.213537 -0.871017 7 1 0 -2.817977 2.033844 0.159358 8 1 0 -1.175051 -2.508419 0.159419 9 6 0 -1.614554 0.712439 1.387296 10 1 0 -0.760684 1.439964 1.409244 11 1 0 -2.225519 0.886484 2.313636 12 6 0 -1.096672 -0.722677 1.387598 13 1 0 0.024980 -0.737414 1.411294 14 1 0 -1.457090 -1.246350 2.313632 15 6 0 -0.012010 1.684366 -0.939638 16 6 0 -1.091338 0.839700 -1.483019 17 6 0 -0.622128 -0.480165 -1.483136 18 6 0 0.748518 -0.454195 -0.940606 19 8 0 1.085261 0.869893 -0.602216 20 1 0 -2.010514 1.240573 -1.904245 21 1 0 -1.083689 -1.369787 -1.904299 22 8 0 0.104747 2.881659 -0.750509 23 8 0 1.595155 -1.309465 -0.752248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416698 0.000000 3 C 2.394248 2.618770 0.000000 4 C 1.422667 2.394335 1.416670 0.000000 5 H 1.104575 2.159284 3.287740 2.135274 0.000000 6 H 2.135148 3.287696 2.159364 1.104540 2.347058 7 H 3.395114 3.725045 1.107491 2.157561 4.198096 8 H 2.157712 1.107417 3.724996 3.395242 2.507679 9 C 2.874996 2.498949 1.498720 2.468526 3.952256 10 H 3.862408 3.274484 2.159054 3.409685 4.895795 11 H 3.361166 3.240038 2.133701 2.840430 4.452411 12 C 2.467928 1.499087 2.497917 2.873989 3.469047 13 H 3.409250 2.158968 3.274783 3.862263 4.305241 14 H 2.838842 2.134119 3.237745 3.358586 3.806131 15 C 4.329086 3.721326 2.814241 3.939603 5.002633 16 C 3.212393 2.912632 2.189315 2.883521 3.707068 17 C 2.876774 2.187098 2.903384 3.202609 3.224020 18 C 3.928533 2.802945 3.716990 4.320995 4.427663 19 O 4.659647 3.657378 3.662512 4.661849 5.330156 20 H 3.311904 3.466626 2.171574 2.646120 3.669300 21 H 2.630146 2.166479 3.449592 3.291260 2.613855 22 O 5.277814 4.781250 3.353037 4.641566 6.006851 23 O 4.623216 3.334500 4.774819 5.264929 5.045519 6 7 8 9 10 6 H 0.000000 7 H 2.507400 0.000000 8 H 4.198246 4.830254 0.000000 9 C 3.469428 2.168449 3.474877 0.000000 10 H 4.305495 2.479388 4.162149 1.121992 0.000000 11 H 3.807379 2.511644 4.155659 1.123244 1.808316 12 C 3.951291 3.474172 2.168742 1.525700 2.188692 13 H 4.895861 4.162886 2.478653 2.188772 2.314789 14 H 4.449780 4.153622 2.512568 2.172498 2.918763 15 C 4.439933 3.033707 4.487765 2.987877 2.477396 16 C 3.230268 2.665457 3.730216 2.920387 2.972344 17 C 3.696207 3.720186 2.667868 3.262912 3.474471 18 C 4.994524 4.485549 3.021590 3.516287 3.374510 19 O 5.333314 4.143676 4.135467 3.357373 2.788990 20 H 2.630435 2.353664 4.360234 3.357075 3.546976 21 H 3.645575 4.341789 2.358762 3.930913 4.356443 22 O 5.066566 3.176313 5.614159 3.497387 2.737149 23 O 5.993776 5.611103 3.153200 4.355224 4.216798 11 12 13 14 15 11 H 0.000000 12 C 2.172842 0.000000 13 H 2.918221 1.121999 0.000000 14 H 2.267038 1.123242 1.808247 0.000000 15 C 4.014976 3.519428 3.375392 4.610978 0.000000 16 C 3.962720 3.268255 3.480015 4.347406 1.474338 17 C 4.342128 2.919780 2.977020 3.962277 2.313619 18 C 4.607864 2.982841 2.476925 4.010272 2.269768 19 O 4.411772 3.355067 2.786011 4.409558 1.407560 20 H 4.238175 3.940264 4.364455 4.927631 2.263059 21 H 4.917877 3.354922 3.552774 4.236225 3.377413 22 O 4.335878 4.359603 4.216330 5.372964 1.217748 23 O 5.368370 3.488437 2.733790 4.326639 3.403105 16 17 18 19 20 16 C 0.000000 17 C 1.400787 0.000000 18 C 2.313752 1.474342 0.000000 19 O 2.348257 2.348160 1.407520 0.000000 20 H 1.087664 2.250752 3.378327 3.378832 0.000000 21 H 2.249304 1.087126 2.263625 3.378747 2.770014 22 O 2.477253 3.516667 3.402719 2.242900 2.915235 23 O 3.517128 2.477556 1.218097 2.243235 4.564060 21 22 23 21 H 0.000000 22 O 4.562718 0.000000 23 O 2.916688 4.448240 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.434305 0.705514 -0.588461 2 6 0 1.329440 1.305298 0.064660 3 6 0 1.323811 -1.313465 0.061886 4 6 0 2.431236 -0.717149 -0.590012 5 1 0 2.777931 1.168078 -1.530820 6 1 0 2.772871 -1.178974 -1.533416 7 1 0 1.263635 -2.419075 0.038656 8 1 0 1.274331 2.411163 0.044737 9 6 0 0.998408 -0.768263 1.419469 10 1 0 0.005443 -1.160219 1.764806 11 1 0 1.774216 -1.142356 2.140476 12 6 0 1.002944 0.757429 1.421310 13 1 0 0.012883 1.154554 1.769094 14 1 0 1.781920 1.124669 2.142423 15 6 0 -1.469699 -1.129659 -0.225298 16 6 0 -0.398465 -0.703689 -1.144364 17 6 0 -0.388088 0.697059 -1.145108 18 6 0 -1.453369 1.140050 -0.227165 19 8 0 -2.080587 0.010132 0.330505 20 1 0 0.162008 -1.393761 -1.771008 21 1 0 0.183618 1.376168 -1.772648 22 8 0 -1.905260 -2.215315 0.113149 23 8 0 -1.873152 2.232808 0.109621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2322432 0.8574628 0.6623546 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5450620770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000799 0.001025 -0.001664 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.696327344389E-02 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9999 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 0.040081254 0.024926219 -0.034775205 2 6 -0.041688537 -0.028134599 0.050184220 3 6 -0.050137136 -0.004517902 0.049645546 4 6 0.046914052 0.006564460 -0.034784737 5 1 -0.008705473 -0.010943602 0.014432804 6 1 -0.013676199 0.002868684 0.014425930 7 1 0.006744958 0.000768338 -0.011499474 8 1 0.005772809 0.003747316 -0.011593870 9 6 0.007586609 -0.003565397 -0.008552842 10 1 0.000518057 -0.000277252 0.000505024 11 1 -0.000161979 0.001076121 0.000042582 12 6 0.003688497 0.007417572 -0.008501096 13 1 0.000228489 0.000571634 0.000519204 14 1 0.000558542 -0.000974355 0.000017696 15 6 0.003482078 0.006424802 -0.001863984 16 6 -0.010499436 -0.020491816 0.003500772 17 6 -0.020464549 0.009464771 0.003088190 18 6 0.007272661 -0.003223168 -0.001892816 19 8 0.004659489 0.001593403 0.001456983 20 1 0.004127670 0.002450837 -0.014477171 21 1 0.004756966 0.000380901 -0.014909430 22 8 0.003408381 0.005333187 0.002581244 23 8 0.005532799 -0.001460155 0.002450431 ------------------------------------------------------------------- Cartesian Forces: Max 0.050184220 RMS 0.017096004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025031763 RMS 0.005413880 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.19308 0.00067 0.00331 0.00388 0.00768 Eigenvalues --- 0.01093 0.01299 0.01475 0.01627 0.01833 Eigenvalues --- 0.01965 0.01998 0.02824 0.02871 0.03454 Eigenvalues --- 0.03649 0.03663 0.03828 0.03883 0.04200 Eigenvalues --- 0.04441 0.04502 0.04754 0.04885 0.05687 Eigenvalues --- 0.06261 0.06858 0.07129 0.07449 0.07533 Eigenvalues --- 0.08819 0.09135 0.10144 0.10352 0.13133 Eigenvalues --- 0.13935 0.14707 0.15437 0.18880 0.23422 Eigenvalues --- 0.25480 0.25761 0.28190 0.28992 0.29020 Eigenvalues --- 0.31777 0.32180 0.32264 0.32504 0.32594 Eigenvalues --- 0.33530 0.34807 0.36228 0.37094 0.37473 Eigenvalues --- 0.38344 0.38544 0.42151 0.48050 0.50726 Eigenvalues --- 0.57693 0.67253 0.85724 Eigenvectors required to have negative eigenvalues: A45 A44 R2 D61 R10 1 0.35978 0.35420 0.26691 -0.25603 0.25219 D66 R6 R20 R1 R7 1 0.24730 0.24351 -0.23084 -0.19955 -0.19816 RFO step: Lambda0=1.793907912D-03 Lambda=-4.32104254D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.04268893 RMS(Int)= 0.00220613 Iteration 2 RMS(Cart)= 0.00238069 RMS(Int)= 0.00134875 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00134875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67717 -0.02485 0.00000 -0.05713 -0.05633 2.62084 R2 2.68845 0.00103 0.00000 -0.02725 -0.02547 2.66298 R3 2.08734 -0.00061 0.00000 -0.00451 -0.00451 2.08283 R4 2.09271 -0.00087 0.00000 -0.00389 -0.00389 2.08882 R5 2.83286 -0.00135 0.00000 -0.00461 -0.00518 2.82769 R6 4.09405 0.01023 0.00000 0.12056 0.12057 4.21462 R7 2.67712 -0.02503 0.00000 -0.05824 -0.05745 2.61966 R8 2.09285 -0.00088 0.00000 -0.00387 -0.00387 2.08898 R9 2.83217 -0.00129 0.00000 -0.00440 -0.00492 2.82725 R10 4.10368 0.00960 0.00000 0.11115 0.11116 4.21484 R11 2.08728 -0.00061 0.00000 -0.00448 -0.00448 2.08280 R12 2.12026 0.00022 0.00000 0.00123 0.00123 2.12149 R13 2.12262 0.00029 0.00000 0.00223 0.00223 2.12486 R14 2.88316 -0.00019 0.00000 -0.00450 -0.00594 2.87722 R15 2.12027 0.00023 0.00000 0.00124 0.00124 2.12152 R16 2.12262 0.00029 0.00000 0.00223 0.00223 2.12485 R17 2.78610 0.01380 0.00000 0.01881 0.01882 2.80491 R18 2.65990 0.00343 0.00000 0.00346 0.00343 2.66334 R19 2.30121 0.00597 0.00000 0.04047 0.04047 2.34168 R20 2.64710 -0.00582 0.00000 0.00814 0.00782 2.65492 R21 2.05539 0.00162 0.00000 -0.00074 -0.00099 2.05440 R22 2.78610 0.01377 0.00000 0.01901 0.01902 2.80512 R23 2.05437 0.00175 0.00000 -0.00064 -0.00084 2.05353 R24 2.65983 0.00336 0.00000 0.00391 0.00389 2.66371 R25 2.30187 0.00525 0.00000 0.03596 0.03596 2.33783 A1 2.00665 0.00413 0.00000 0.02767 0.02619 2.03284 A2 2.04726 0.00337 0.00000 0.03715 0.03163 2.07889 A3 2.00260 0.00117 0.00000 0.03955 0.03413 2.03673 A4 2.04125 0.00368 0.00000 0.03448 0.03135 2.07260 A5 2.01788 0.00412 0.00000 0.03397 0.03147 2.04936 A6 1.60615 -0.00828 0.00000 -0.09968 -0.09820 1.50795 A7 1.95023 0.00134 0.00000 0.02054 0.01809 1.96833 A8 1.49649 -0.00129 0.00000 -0.02110 -0.01979 1.47669 A9 2.29728 -0.00151 0.00000 0.01249 0.01274 2.31002 A10 2.04096 0.00362 0.00000 0.03413 0.03107 2.07203 A11 2.01909 0.00415 0.00000 0.03445 0.03190 2.05099 A12 1.61620 -0.00836 0.00000 -0.10086 -0.09956 1.51664 A13 1.95020 0.00135 0.00000 0.02055 0.01805 1.96825 A14 1.48701 -0.00118 0.00000 -0.01811 -0.01680 1.47021 A15 2.29407 -0.00153 0.00000 0.01089 0.01118 2.30525 A16 2.00657 0.00416 0.00000 0.02771 0.02620 2.03277 A17 2.00245 0.00117 0.00000 0.03939 0.03399 2.03644 A18 2.04746 0.00335 0.00000 0.03727 0.03174 2.07920 A19 1.92184 0.00046 0.00000 0.00172 0.00204 1.92388 A20 1.88634 -0.00056 0.00000 -0.00749 -0.00715 1.87919 A21 1.94360 0.00024 0.00000 0.01259 0.01143 1.95503 A22 1.87270 -0.00019 0.00000 -0.00344 -0.00362 1.86908 A23 1.93007 0.00140 0.00000 -0.00140 -0.00104 1.92903 A24 1.90733 -0.00144 0.00000 -0.00278 -0.00250 1.90483 A25 1.94445 0.00024 0.00000 0.01253 0.01133 1.95578 A26 1.92127 0.00044 0.00000 0.00162 0.00196 1.92323 A27 1.88647 -0.00056 0.00000 -0.00739 -0.00703 1.87944 A28 1.93018 0.00141 0.00000 -0.00129 -0.00091 1.92927 A29 1.90687 -0.00144 0.00000 -0.00284 -0.00254 1.90433 A30 1.87259 -0.00019 0.00000 -0.00344 -0.00363 1.86896 A31 1.90449 -0.00099 0.00000 -0.00104 -0.00107 1.90342 A32 2.33328 0.00428 0.00000 0.00125 0.00126 2.33454 A33 2.04536 -0.00329 0.00000 -0.00023 -0.00021 2.04515 A34 1.86986 0.00071 0.00000 -0.00128 -0.00125 1.86861 A35 2.15346 -0.00151 0.00000 -0.01925 -0.01907 2.13439 A36 2.25275 0.00048 0.00000 0.01164 0.00855 2.26130 A37 1.87002 0.00077 0.00000 -0.00109 -0.00106 1.86896 A38 2.25089 0.00038 0.00000 0.01160 0.00861 2.25950 A39 2.15518 -0.00146 0.00000 -0.01924 -0.01906 2.13612 A40 1.90441 -0.00099 0.00000 -0.00138 -0.00141 1.90300 A41 2.33325 0.00431 0.00000 0.00226 0.00227 2.33552 A42 2.04548 -0.00332 0.00000 -0.00090 -0.00088 2.04459 A43 1.87570 0.00049 0.00000 0.00446 0.00437 1.88007 A44 1.33455 0.00007 0.00000 -0.08034 -0.07857 1.25598 A45 1.33683 -0.00005 0.00000 -0.08388 -0.08210 1.25473 D1 -3.09355 0.00228 0.00000 0.03002 0.03033 -3.06322 D2 0.83689 -0.00916 0.00000 -0.08466 -0.08575 0.75114 D3 -1.58815 -0.00336 0.00000 -0.04414 -0.04667 -1.63482 D4 -0.65958 0.01429 0.00000 0.18470 0.18651 -0.47307 D5 -3.01233 0.00285 0.00000 0.07002 0.07043 -2.94190 D6 0.84582 0.00865 0.00000 0.11053 0.10951 0.95533 D7 -0.00006 -0.00001 0.00000 -0.00041 -0.00037 -0.00043 D8 2.45227 0.01255 0.00000 0.14940 0.15098 2.60325 D9 -2.45234 -0.01258 0.00000 -0.15022 -0.15177 -2.60410 D10 -0.00001 -0.00002 0.00000 -0.00041 -0.00041 -0.00042 D11 -0.80903 0.01058 0.00000 0.08834 0.08851 -0.72052 D12 -2.95686 0.00830 0.00000 0.08018 0.08034 -2.87652 D13 1.28616 0.00860 0.00000 0.08767 0.08765 1.37381 D14 3.08154 -0.00123 0.00000 -0.02623 -0.02626 3.05528 D15 0.93370 -0.00351 0.00000 -0.03439 -0.03443 0.89928 D16 -1.10646 -0.00321 0.00000 -0.02690 -0.02712 -1.13358 D17 1.26072 0.00029 0.00000 -0.02385 -0.02365 1.23707 D18 -0.88711 -0.00199 0.00000 -0.03201 -0.03182 -0.91893 D19 -2.92727 -0.00169 0.00000 -0.02452 -0.02451 -2.95178 D20 2.01752 -0.00488 0.00000 -0.05479 -0.05580 1.96172 D21 -2.22564 -0.00064 0.00000 -0.01372 -0.01289 -2.23854 D22 -0.20955 -0.00054 0.00000 -0.00113 -0.00241 -0.21196 D23 3.09262 -0.00225 0.00000 -0.02963 -0.02994 3.06267 D24 0.65874 -0.01427 0.00000 -0.18422 -0.18603 0.47272 D25 -0.83678 0.00920 0.00000 0.08551 0.08658 -0.75020 D26 3.01253 -0.00281 0.00000 -0.06908 -0.06951 2.94303 D27 1.59276 0.00327 0.00000 0.04142 0.04399 1.63675 D28 -0.84111 -0.00875 0.00000 -0.11317 -0.11209 -0.95321 D29 2.95442 -0.00832 0.00000 -0.08082 -0.08102 2.87340 D30 -1.28824 -0.00862 0.00000 -0.08831 -0.08834 -1.37658 D31 0.80691 -0.01060 0.00000 -0.08894 -0.08915 0.71776 D32 -0.93531 0.00347 0.00000 0.03402 0.03408 -0.90123 D33 1.10522 0.00318 0.00000 0.02653 0.02676 1.13198 D34 -3.08281 0.00119 0.00000 0.02590 0.02595 -3.05687 D35 0.86945 0.00214 0.00000 0.03474 0.03458 0.90403 D36 2.90998 0.00184 0.00000 0.02725 0.02726 2.93725 D37 -1.27805 -0.00014 0.00000 0.02662 0.02645 -1.25160 D38 -2.00831 0.00489 0.00000 0.05573 0.05664 -1.95167 D39 2.23588 0.00067 0.00000 0.01445 0.01376 2.24963 D40 0.22982 0.00041 0.00000 -0.00027 0.00116 0.23098 D41 0.00157 0.00003 0.00000 0.00045 0.00046 0.00202 D42 2.14430 0.00176 0.00000 0.01038 0.01033 2.15463 D43 -2.08154 0.00150 0.00000 0.00368 0.00381 -2.07773 D44 -2.14122 -0.00172 0.00000 -0.00955 -0.00950 -2.15071 D45 0.00152 0.00001 0.00000 0.00038 0.00037 0.00189 D46 2.05886 -0.00025 0.00000 -0.00633 -0.00614 2.05272 D47 2.08427 -0.00145 0.00000 -0.00281 -0.00294 2.08133 D48 -2.05618 0.00029 0.00000 0.00711 0.00693 -2.04925 D49 0.00116 0.00002 0.00000 0.00041 0.00041 0.00158 D50 -0.01346 -0.00027 0.00000 -0.00767 -0.00761 -0.02107 D51 -3.03755 0.00229 0.00000 0.06437 0.06418 -2.97336 D52 3.11584 -0.00058 0.00000 -0.00983 -0.00974 3.10610 D53 0.09175 0.00198 0.00000 0.06221 0.06206 0.15381 D54 0.02235 0.00044 0.00000 0.01258 0.01254 0.03489 D55 -3.10924 0.00064 0.00000 0.01432 0.01425 -3.09499 D56 -0.00058 0.00000 0.00000 -0.00011 -0.00012 -0.00070 D57 -3.01599 0.00283 0.00000 0.07881 0.07983 -2.93616 D58 3.01458 -0.00293 0.00000 -0.08049 -0.08151 2.93307 D59 -0.00082 -0.00010 0.00000 -0.00156 -0.00157 -0.00239 D60 -1.57332 -0.00233 0.00000 -0.00904 -0.00842 -1.58174 D61 1.71309 0.00086 0.00000 0.08139 0.08228 1.79537 D62 0.01444 0.00027 0.00000 0.00785 0.00780 0.02224 D63 -3.11551 0.00057 0.00000 0.00994 0.00986 -3.10565 D64 3.03844 -0.00222 0.00000 -0.06303 -0.06286 2.97558 D65 -0.09150 -0.00192 0.00000 -0.06095 -0.06080 -0.15231 D66 -1.72552 -0.00045 0.00000 -0.07472 -0.07563 -1.80114 D67 1.56077 0.00263 0.00000 0.01413 0.01350 1.57427 D68 -0.02272 -0.00044 0.00000 -0.01265 -0.01260 -0.03532 D69 3.10941 -0.00063 0.00000 -0.01432 -0.01424 3.09516 Item Value Threshold Converged? Maximum Force 0.025032 0.000450 NO RMS Force 0.005414 0.000300 NO Maximum Displacement 0.153483 0.001800 NO RMS Displacement 0.042967 0.001200 NO Predicted change in Energy=-2.666813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901907 -1.313033 -0.150439 2 6 0 -1.577528 -1.491193 0.220703 3 6 0 -2.478483 0.995968 0.221299 4 6 0 -3.381532 0.012025 -0.150310 5 1 0 -3.350326 -2.001882 -0.884757 6 1 0 -4.166705 0.254188 -0.884911 7 1 0 -2.791864 2.054393 0.161872 8 1 0 -1.140576 -2.504807 0.161734 9 6 0 -1.599010 0.717677 1.399200 10 1 0 -0.744188 1.444932 1.425854 11 1 0 -2.208399 0.889800 2.328366 12 6 0 -1.081798 -0.714342 1.399606 13 1 0 0.040408 -0.727798 1.428455 14 1 0 -1.442374 -1.235698 2.328315 15 6 0 -0.070128 1.664852 -0.917821 16 6 0 -1.154615 0.816964 -1.472894 17 6 0 -0.682781 -0.506356 -1.475731 18 6 0 0.694755 -0.479329 -0.923345 19 8 0 1.022368 0.845283 -0.569826 20 1 0 -2.034958 1.239233 -1.950979 21 1 0 -1.100401 -1.387446 -1.955474 22 8 0 0.052921 2.883086 -0.727329 23 8 0 1.560372 -1.343538 -0.738065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386891 0.000000 3 C 2.376755 2.645314 0.000000 4 C 1.409191 2.377340 1.386267 0.000000 5 H 1.102187 2.150735 3.312186 2.143876 0.000000 6 H 2.143676 3.312488 2.150357 1.102170 2.399234 7 H 3.383667 3.748233 1.105442 2.148588 4.226189 8 H 2.149433 1.105358 3.748195 3.384331 2.496212 9 C 2.867526 2.503682 1.496118 2.465018 3.959744 10 H 3.840159 3.281413 2.158772 3.390147 4.900143 11 H 3.387905 3.241816 2.126957 2.879334 4.471016 12 C 2.464521 1.496348 2.502857 2.866815 3.467318 13 H 3.390077 2.158507 3.282286 3.840509 4.297827 14 H 2.877575 2.127339 3.239347 3.385370 3.814598 15 C 4.180388 3.678194 2.746847 3.779723 4.919932 16 C 3.055946 2.893910 2.157535 2.712252 3.621180 17 C 2.707702 2.156007 2.891614 3.051019 3.114747 18 C 3.772058 2.737879 3.681867 4.177933 4.322307 19 O 4.498239 3.583786 3.592289 4.501628 5.227427 20 H 3.241544 3.518617 2.230400 2.561583 3.656753 21 H 2.551296 2.230282 3.509717 3.228110 2.566345 22 O 5.164419 4.763554 3.296834 4.513470 5.955652 23 O 4.500908 3.284426 4.765082 5.158044 4.956803 6 7 8 9 10 6 H 0.000000 7 H 2.495332 0.000000 8 H 4.226698 4.849026 0.000000 9 C 3.467715 2.177313 3.482224 0.000000 10 H 4.297805 2.482352 4.166000 1.122644 0.000000 11 H 3.816296 2.527925 4.166281 1.124425 1.807377 12 C 3.959005 3.481696 2.177509 1.522559 2.185666 13 H 4.900588 4.167323 2.481344 2.185850 2.310055 14 H 4.468396 4.164048 2.528990 2.168746 2.913362 15 C 4.332782 2.953866 4.438170 2.933122 2.448578 16 C 3.120117 2.623789 3.702211 2.907966 2.994250 17 C 3.614585 3.699650 2.623866 3.256218 3.497212 18 C 4.916637 4.444542 2.940815 3.476837 3.360368 19 O 5.232128 4.067640 4.054209 3.281001 2.731856 20 H 2.578984 2.387788 4.391048 3.418446 3.620966 21 H 3.639133 4.380691 2.394301 3.991740 4.425227 22 O 4.974051 3.093576 5.589656 3.455430 2.709219 23 O 5.947580 5.594441 3.074623 4.335689 4.215342 11 12 13 14 15 11 H 0.000000 12 C 2.169124 0.000000 13 H 2.912662 1.122657 0.000000 14 H 2.259323 1.124423 1.807305 0.000000 15 C 3.963664 3.471960 3.352909 4.564389 0.000000 16 C 3.945293 3.255988 3.497455 4.329597 1.484295 17 C 4.329886 2.910332 3.001055 3.947111 2.323951 18 C 4.569075 2.933849 2.453746 3.963925 2.276530 19 O 4.340433 3.276982 2.726162 4.336434 1.409377 20 H 4.297089 3.993919 4.426841 4.978835 2.260337 21 H 4.976424 3.421984 3.631467 4.300095 3.384481 22 O 4.292322 4.330465 4.205478 5.342026 1.239162 23 O 5.347376 3.456383 2.717211 4.293110 3.426551 16 17 18 19 20 16 C 0.000000 17 C 1.404924 0.000000 18 C 2.324339 1.484407 0.000000 19 O 2.357030 2.356931 1.409576 0.000000 20 H 1.087143 2.258611 3.385383 3.377873 0.000000 21 H 2.257266 1.086683 2.261095 3.378054 2.787985 22 O 2.506565 3.548194 3.428733 2.262140 2.925545 23 O 3.546674 2.505346 1.237125 2.260241 4.590017 21 22 23 21 H 0.000000 22 O 4.590854 0.000000 23 O 2.926384 4.487413 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319326 0.708139 -0.614091 2 6 0 1.302499 1.321848 0.102074 3 6 0 1.307914 -1.323442 0.092086 4 6 0 2.321824 -0.701039 -0.619486 5 1 0 2.720242 1.207456 -1.511178 6 1 0 2.724167 -1.191756 -1.520650 7 1 0 1.229304 -2.425324 0.051093 8 1 0 1.219891 2.423655 0.070239 9 6 0 0.967477 -0.768296 1.439040 10 1 0 -0.025274 -1.164270 1.782522 11 1 0 1.740692 -1.139054 2.166369 12 6 0 0.965955 0.754250 1.445066 13 1 0 -0.026852 1.145758 1.793514 14 1 0 1.739718 1.120254 2.174216 15 6 0 -1.412994 -1.136164 -0.234648 16 6 0 -0.336119 -0.702503 -1.159531 17 6 0 -0.333018 0.702417 -1.158780 18 6 0 -1.408581 1.140362 -0.234209 19 8 0 -2.022086 0.003052 0.328857 20 1 0 0.171420 -1.395702 -1.825684 21 1 0 0.179708 1.392270 -1.823684 22 8 0 -1.858380 -2.241898 0.103740 23 8 0 -1.849373 2.245506 0.104668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2093208 0.8961858 0.6852986 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5613300116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001078 0.002133 -0.001874 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.277574648708E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006485006 0.011426638 -0.028258624 2 6 -0.009298075 -0.022941513 0.040216200 3 6 -0.021440356 0.012504430 0.040095994 4 6 0.012146972 -0.005077815 -0.028399201 5 1 -0.007101955 -0.007554067 0.010103260 6 1 -0.010314037 0.001276030 0.010103497 7 1 0.005105182 0.001587419 -0.008031699 8 1 0.004942582 0.002047029 -0.008088699 9 6 0.005395550 -0.001278307 -0.004513026 10 1 0.000317794 -0.000200869 0.000395986 11 1 0.000067499 0.001055160 0.000034612 12 6 0.003508819 0.004319765 -0.004493447 13 1 0.000121450 0.000420446 0.000371649 14 1 0.000717774 -0.000823728 0.000003497 15 6 0.005419847 0.037190956 0.001082539 16 6 0.000056073 -0.009517149 0.006755429 17 6 -0.005816285 0.007680096 0.006757377 18 6 0.025180904 -0.022890894 0.000336024 19 8 0.001505605 0.000914916 -0.000399085 20 1 0.003713295 0.001172370 -0.013023842 21 1 0.003636819 0.001174013 -0.013291892 22 8 -0.001090962 -0.039664273 -0.004231015 23 8 -0.023259502 0.027179346 -0.003525534 ------------------------------------------------------------------- Cartesian Forces: Max 0.040216200 RMS 0.013845577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039753144 RMS 0.005646754 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.18789 0.00066 0.00154 0.00330 0.00387 Eigenvalues --- 0.01091 0.01295 0.01556 0.01621 0.01827 Eigenvalues --- 0.01965 0.01980 0.02814 0.03036 0.03428 Eigenvalues --- 0.03631 0.03645 0.03814 0.03831 0.04119 Eigenvalues --- 0.04440 0.04558 0.04752 0.04875 0.05883 Eigenvalues --- 0.06052 0.06822 0.07090 0.07362 0.07428 Eigenvalues --- 0.08479 0.09117 0.10058 0.10344 0.12930 Eigenvalues --- 0.13846 0.14557 0.15298 0.18874 0.23332 Eigenvalues --- 0.25598 0.25723 0.28548 0.28946 0.29024 Eigenvalues --- 0.31775 0.32180 0.32263 0.32502 0.32591 Eigenvalues --- 0.33524 0.34773 0.36145 0.37135 0.37449 Eigenvalues --- 0.38284 0.38729 0.42168 0.48358 0.51240 Eigenvalues --- 0.57677 0.69167 0.87374 Eigenvectors required to have negative eigenvalues: A45 A44 R10 R2 R6 1 -0.33637 -0.33170 -0.26933 -0.26751 -0.26170 D61 D66 R20 R1 R7 1 0.25406 -0.24618 0.23748 0.20861 0.20726 RFO step: Lambda0=1.584126083D-03 Lambda=-3.10578976D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.03092837 RMS(Int)= 0.00239902 Iteration 2 RMS(Cart)= 0.00244302 RMS(Int)= 0.00136882 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00136881 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62084 0.00856 0.00000 0.06399 0.06412 2.68496 R2 2.66298 0.00587 0.00000 -0.03359 -0.03331 2.62968 R3 2.08283 0.00088 0.00000 -0.00498 -0.00498 2.07785 R4 2.08882 0.00051 0.00000 -0.00448 -0.00448 2.08435 R5 2.82769 0.00168 0.00000 -0.00724 -0.00749 2.82020 R6 4.21462 0.01065 0.00000 0.14090 0.14085 4.35547 R7 2.61966 0.00903 0.00000 0.06714 0.06726 2.68693 R8 2.08898 0.00050 0.00000 -0.00467 -0.00467 2.08432 R9 2.82725 0.00166 0.00000 -0.00710 -0.00733 2.81992 R10 4.21484 0.01042 0.00000 0.13824 0.13827 4.35312 R11 2.08280 0.00089 0.00000 -0.00499 -0.00499 2.07781 R12 2.12149 0.00012 0.00000 0.00112 0.00112 2.12261 R13 2.12486 0.00015 0.00000 0.00187 0.00187 2.12672 R14 2.87722 0.00379 0.00000 -0.00002 -0.00064 2.87658 R15 2.12152 0.00013 0.00000 0.00118 0.00118 2.12270 R16 2.12485 0.00015 0.00000 0.00189 0.00189 2.12674 R17 2.80491 0.00257 0.00000 0.01298 0.01335 2.81826 R18 2.66334 -0.00335 0.00000 -0.00209 -0.00312 2.66022 R19 2.34168 -0.03975 0.00000 -0.06860 -0.06860 2.27308 R20 2.65492 -0.00573 0.00000 0.01732 0.01893 2.67386 R21 2.05440 0.00365 0.00000 0.00242 0.00260 2.05700 R22 2.80512 0.00266 0.00000 0.01126 0.01162 2.81675 R23 2.05353 0.00390 0.00000 0.00327 0.00351 2.05705 R24 2.66371 -0.00301 0.00000 -0.00499 -0.00603 2.65768 R25 2.33783 -0.03579 0.00000 -0.04250 -0.04250 2.29533 A1 2.03284 0.00018 0.00000 0.01315 0.01208 2.04493 A2 2.07889 0.00265 0.00000 0.01400 0.00852 2.08741 A3 2.03673 0.00111 0.00000 0.05053 0.04579 2.08253 A4 2.07260 0.00119 0.00000 0.01202 0.00961 2.08221 A5 2.04936 0.00225 0.00000 0.01191 0.01108 2.06044 A6 1.50795 -0.00283 0.00000 -0.03872 -0.03919 1.46876 A7 1.96833 0.00141 0.00000 0.03250 0.03136 1.99968 A8 1.47669 0.00001 0.00000 -0.01948 -0.01865 1.45804 A9 2.31002 -0.00432 0.00000 -0.02562 -0.02572 2.28430 A10 2.07203 0.00125 0.00000 0.01191 0.00955 2.08158 A11 2.05099 0.00214 0.00000 0.01053 0.00969 2.06068 A12 1.51664 -0.00292 0.00000 -0.04153 -0.04204 1.47461 A13 1.96825 0.00142 0.00000 0.03302 0.03196 2.00021 A14 1.47021 0.00003 0.00000 -0.01699 -0.01616 1.45406 A15 2.30525 -0.00417 0.00000 -0.02345 -0.02363 2.28162 A16 2.03277 0.00019 0.00000 0.01379 0.01271 2.04548 A17 2.03644 0.00113 0.00000 0.05111 0.04642 2.08286 A18 2.07920 0.00262 0.00000 0.01286 0.00731 2.08651 A19 1.92388 -0.00019 0.00000 0.00029 0.00044 1.92432 A20 1.87919 -0.00085 0.00000 -0.00541 -0.00536 1.87383 A21 1.95503 0.00178 0.00000 0.01779 0.01742 1.97245 A22 1.86908 0.00000 0.00000 -0.00558 -0.00566 1.86342 A23 1.92903 -0.00042 0.00000 -0.00809 -0.00825 1.92077 A24 1.90483 -0.00042 0.00000 0.00002 0.00035 1.90518 A25 1.95578 0.00186 0.00000 0.01786 0.01747 1.97325 A26 1.92323 -0.00018 0.00000 0.00038 0.00051 1.92374 A27 1.87944 -0.00093 0.00000 -0.00606 -0.00598 1.87346 A28 1.92927 -0.00048 0.00000 -0.00823 -0.00836 1.92090 A29 1.90433 -0.00040 0.00000 0.00029 0.00060 1.90493 A30 1.86896 0.00003 0.00000 -0.00522 -0.00531 1.86365 A31 1.90342 0.00183 0.00000 0.00168 0.00264 1.90605 A32 2.33454 0.00307 0.00000 0.02286 0.02237 2.35691 A33 2.04515 -0.00490 0.00000 -0.02464 -0.02513 2.02002 A34 1.86861 -0.00077 0.00000 -0.00456 -0.00536 1.86325 A35 2.13439 -0.00145 0.00000 -0.01981 -0.02500 2.10939 A36 2.26130 0.00173 0.00000 -0.00370 -0.00841 2.25289 A37 1.86896 -0.00075 0.00000 -0.00466 -0.00542 1.86354 A38 2.25950 0.00168 0.00000 -0.00356 -0.00810 2.25140 A39 2.13612 -0.00142 0.00000 -0.01937 -0.02457 2.11154 A40 1.90300 0.00168 0.00000 0.00331 0.00425 1.90724 A41 2.33552 0.00301 0.00000 0.01670 0.01622 2.35174 A42 2.04459 -0.00469 0.00000 -0.02010 -0.02057 2.02402 A43 1.88007 -0.00200 0.00000 0.00345 0.00293 1.88300 A44 1.25598 0.00523 0.00000 -0.08124 -0.08045 1.17553 A45 1.25473 0.00527 0.00000 -0.08031 -0.07951 1.17521 D1 -3.06322 0.00173 0.00000 0.03590 0.03598 -3.02724 D2 0.75114 -0.00619 0.00000 -0.06243 -0.06227 0.68887 D3 -1.63482 -0.00001 0.00000 -0.01002 -0.00989 -1.64471 D4 -0.47307 0.00941 0.00000 0.19669 0.19642 -0.27666 D5 -2.94190 0.00149 0.00000 0.09837 0.09816 -2.84373 D6 0.95533 0.00766 0.00000 0.15077 0.15054 1.10587 D7 -0.00043 0.00002 0.00000 0.00034 0.00034 -0.00009 D8 2.60325 0.00800 0.00000 0.14550 0.14817 2.75142 D9 -2.60410 -0.00797 0.00000 -0.14512 -0.14771 -2.75181 D10 -0.00042 0.00001 0.00000 0.00005 0.00012 -0.00030 D11 -0.72052 0.00520 0.00000 0.05790 0.05765 -0.66287 D12 -2.87652 0.00464 0.00000 0.05558 0.05560 -2.82092 D13 1.37381 0.00523 0.00000 0.06506 0.06503 1.43885 D14 3.05528 -0.00215 0.00000 -0.02769 -0.02842 3.02686 D15 0.89928 -0.00272 0.00000 -0.03001 -0.03047 0.86881 D16 -1.13358 -0.00213 0.00000 -0.02052 -0.02104 -1.15461 D17 1.23707 -0.00078 0.00000 -0.01533 -0.01535 1.22172 D18 -0.91893 -0.00134 0.00000 -0.01766 -0.01741 -0.93633 D19 -2.95178 -0.00075 0.00000 -0.00817 -0.00797 -2.95975 D20 1.96172 -0.00134 0.00000 -0.03641 -0.03517 1.92654 D21 -2.23854 0.00027 0.00000 -0.01624 -0.01594 -2.25448 D22 -0.21196 0.00076 0.00000 0.00148 0.00123 -0.21073 D23 3.06267 -0.00173 0.00000 -0.03493 -0.03500 3.02767 D24 0.47272 -0.00941 0.00000 -0.19605 -0.19571 0.27701 D25 -0.75020 0.00618 0.00000 0.06237 0.06219 -0.68801 D26 2.94303 -0.00150 0.00000 -0.09875 -0.09852 2.84451 D27 1.63675 0.00004 0.00000 0.00951 0.00946 1.64621 D28 -0.95321 -0.00764 0.00000 -0.15161 -0.15124 -1.10445 D29 2.87340 -0.00469 0.00000 -0.05595 -0.05592 2.81748 D30 -1.37658 -0.00528 0.00000 -0.06554 -0.06547 -1.44205 D31 0.71776 -0.00528 0.00000 -0.05834 -0.05803 0.65973 D32 -0.90123 0.00268 0.00000 0.02855 0.02902 -0.87221 D33 1.13198 0.00209 0.00000 0.01895 0.01947 1.15145 D34 -3.05687 0.00209 0.00000 0.02616 0.02691 -3.02996 D35 0.90403 0.00149 0.00000 0.02194 0.02169 0.92573 D36 2.93725 0.00090 0.00000 0.01235 0.01214 2.94939 D37 -1.25160 0.00090 0.00000 0.01955 0.01958 -1.23202 D38 -1.95167 0.00137 0.00000 0.03411 0.03291 -1.91876 D39 2.24963 -0.00032 0.00000 0.01397 0.01367 2.26331 D40 0.23098 -0.00097 0.00000 -0.00803 -0.00768 0.22331 D41 0.00202 -0.00002 0.00000 -0.00038 -0.00036 0.00166 D42 2.15463 0.00072 0.00000 0.00686 0.00665 2.16128 D43 -2.07773 0.00024 0.00000 -0.00415 -0.00428 -2.08201 D44 -2.15071 -0.00074 0.00000 -0.00756 -0.00732 -2.15803 D45 0.00189 0.00000 0.00000 -0.00032 -0.00031 0.00158 D46 2.05272 -0.00048 0.00000 -0.01132 -0.01125 2.04148 D47 2.08133 -0.00025 0.00000 0.00397 0.00414 2.08546 D48 -2.04925 0.00050 0.00000 0.01121 0.01114 -2.03811 D49 0.00158 0.00001 0.00000 0.00021 0.00021 0.00179 D50 -0.02107 -0.00019 0.00000 -0.01219 -0.01209 -0.03316 D51 -2.97336 0.00201 0.00000 0.12682 0.12606 -2.84730 D52 3.10610 -0.00036 0.00000 -0.02123 -0.02097 3.08513 D53 0.15381 0.00184 0.00000 0.11779 0.11718 0.27099 D54 0.03489 0.00027 0.00000 0.01924 0.01913 0.05402 D55 -3.09499 0.00035 0.00000 0.02617 0.02570 -3.06929 D56 -0.00070 0.00000 0.00000 0.00064 0.00066 -0.00004 D57 -2.93616 0.00291 0.00000 0.15390 0.15475 -2.78141 D58 2.93307 -0.00292 0.00000 -0.15435 -0.15515 2.77792 D59 -0.00239 -0.00002 0.00000 -0.00110 -0.00107 -0.00346 D60 -1.58174 -0.00524 0.00000 -0.08434 -0.08304 -1.66478 D61 1.79537 -0.00208 0.00000 0.08937 0.08941 1.88478 D62 0.02224 0.00019 0.00000 0.01114 0.01102 0.03327 D63 -3.10565 0.00037 0.00000 0.01975 0.01948 -3.08617 D64 2.97558 -0.00202 0.00000 -0.12670 -0.12596 2.84962 D65 -0.15231 -0.00184 0.00000 -0.11809 -0.11751 -0.26981 D66 -1.80114 0.00223 0.00000 -0.08485 -0.08481 -1.88595 D67 1.57427 0.00538 0.00000 0.08713 0.08597 1.66024 D68 -0.03532 -0.00027 0.00000 -0.01887 -0.01875 -0.05407 D69 3.09516 -0.00036 0.00000 -0.02555 -0.02515 3.07002 Item Value Threshold Converged? Maximum Force 0.039753 0.000450 NO RMS Force 0.005647 0.000300 NO Maximum Displacement 0.113349 0.001800 NO RMS Displacement 0.030423 0.001200 NO Predicted change in Energy=-2.094236D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908238 -1.305704 -0.199072 2 6 0 -1.573317 -1.512852 0.241160 3 6 0 -2.487653 1.017125 0.241817 4 6 0 -3.381449 0.002931 -0.198891 5 1 0 -3.387494 -2.051472 -0.849576 6 1 0 -4.226687 0.270268 -0.849331 7 1 0 -2.787156 2.075042 0.154299 8 1 0 -1.125678 -2.517100 0.153461 9 6 0 -1.602730 0.716151 1.405048 10 1 0 -0.741128 1.436168 1.434750 11 1 0 -2.204922 0.891764 2.339435 12 6 0 -1.086474 -0.715854 1.405202 13 1 0 0.036358 -0.720611 1.436648 14 1 0 -1.439850 -1.235484 2.338844 15 6 0 -0.069549 1.666981 -0.913190 16 6 0 -1.177484 0.814226 -1.432267 17 6 0 -0.699999 -0.517714 -1.435306 18 6 0 0.697422 -0.474878 -0.918448 19 8 0 1.024932 0.848930 -0.574665 20 1 0 -1.999540 1.249809 -1.997389 21 1 0 -1.061899 -1.373826 -2.001897 22 8 0 0.090259 2.847773 -0.748659 23 8 0 1.575524 -1.298699 -0.758448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420820 0.000000 3 C 2.401418 2.690129 0.000000 4 C 1.391565 2.400122 1.421860 0.000000 5 H 1.099551 2.184275 3.378926 2.154994 0.000000 6 H 2.155187 3.377731 2.184637 1.099531 2.468750 7 H 3.401320 3.788659 1.102973 2.184393 4.289090 8 H 2.183868 1.102989 3.788605 3.400472 2.517678 9 C 2.892308 2.514747 1.492240 2.499029 3.991046 10 H 3.857927 3.288452 2.156162 3.419685 4.938121 11 H 3.430384 3.253285 2.120296 2.935531 4.497878 12 C 2.498088 1.492386 2.513958 2.890792 3.487491 13 H 3.418853 2.155896 3.289069 3.857448 4.326751 14 H 2.932936 2.120147 3.251102 3.426891 3.824288 15 C 4.171927 3.702051 2.757459 3.774648 4.983945 16 C 3.001730 2.893499 2.135478 2.652712 3.665502 17 C 2.650570 2.136241 2.892089 2.998327 3.149305 18 C 3.769424 2.752877 3.703645 4.169323 4.379147 19 O 4.500372 3.604787 3.610150 4.502568 5.287477 20 H 3.254277 3.581210 2.303570 2.588237 3.760632 21 H 2.581431 2.304817 3.575426 3.244473 2.682432 22 O 5.152126 4.770984 3.313298 4.521961 6.008957 23 O 4.518526 3.310631 4.782570 5.155476 5.020610 6 7 8 9 10 6 H 0.000000 7 H 2.517287 0.000000 8 H 4.288504 4.883470 0.000000 9 C 3.488006 2.194042 3.499708 0.000000 10 H 4.327294 2.496787 4.173477 1.123239 0.000000 11 H 3.826489 2.552247 4.190896 1.125413 1.804861 12 C 3.989523 3.499454 2.193828 1.522221 2.179756 13 H 4.937721 4.175204 2.494848 2.179883 2.292637 14 H 4.494242 4.188921 2.552870 2.169651 2.905740 15 C 4.385965 2.948124 4.445187 2.937507 2.452981 16 C 3.151721 2.588029 3.689844 2.870681 2.965975 17 C 3.660848 3.688557 2.589001 3.225671 3.472258 18 C 4.980649 4.449176 2.939957 3.479638 3.355454 19 O 5.290538 4.070228 4.060228 3.292643 2.738899 20 H 2.690301 2.435387 4.424860 3.466817 3.660315 21 H 3.747978 4.418189 2.440637 4.033333 4.450788 22 O 5.028886 3.113192 5.574423 3.471092 2.729672 23 O 6.011287 5.590010 3.100415 4.340695 4.201963 11 12 13 14 15 11 H 0.000000 12 C 2.169827 0.000000 13 H 2.904843 1.123282 0.000000 14 H 2.260646 1.125423 1.805060 0.000000 15 C 3.967411 3.476634 3.351649 4.569218 0.000000 16 C 3.909908 3.225006 3.472724 4.300166 1.491359 17 C 4.301174 2.873519 2.971786 3.912389 2.333017 18 C 4.572211 2.939338 2.458428 3.969434 2.275046 19 O 4.350376 3.290359 2.736077 4.348387 1.407727 20 H 4.356422 4.034246 4.451970 5.029200 2.252640 21 H 5.028575 3.470138 3.668304 4.359360 3.378839 22 O 4.316266 4.327038 4.184715 5.342930 1.202863 23 O 5.356004 3.479558 2.742565 4.323158 3.394918 16 17 18 19 20 16 C 0.000000 17 C 1.414943 0.000000 18 C 2.332610 1.490558 0.000000 19 O 2.363752 2.363009 1.406385 0.000000 20 H 1.088518 2.264703 3.378204 3.366345 0.000000 21 H 2.263937 1.088543 2.253259 3.366379 2.786154 22 O 2.491948 3.524556 3.381936 2.213427 2.912057 23 O 3.535185 2.499216 1.214637 2.224688 4.561902 21 22 23 21 H 0.000000 22 O 4.551920 0.000000 23 O 2.916815 4.404468 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311452 0.704064 -0.647822 2 6 0 1.309518 1.346577 0.128087 3 6 0 1.319344 -1.343523 0.120238 4 6 0 2.316729 -0.687484 -0.652110 5 1 0 2.787454 1.246866 -1.477160 6 1 0 2.796467 -1.221855 -1.484737 7 1 0 1.222802 -2.440413 0.056505 8 1 0 1.203387 2.442995 0.071617 9 6 0 0.967795 -0.765136 1.450149 10 1 0 -0.028894 -1.154093 1.792185 11 1 0 1.731572 -1.134571 2.189553 12 6 0 0.963534 0.757072 1.454736 13 1 0 -0.034761 1.138521 1.800665 14 1 0 1.726640 1.126063 2.195068 15 6 0 -1.407431 -1.141447 -0.236754 16 6 0 -0.292794 -0.709226 -1.128339 17 6 0 -0.295284 0.705715 -1.127870 18 6 0 -1.410772 1.133597 -0.236598 19 8 0 -2.027500 -0.004041 0.314171 20 1 0 0.137563 -1.394455 -1.856435 21 1 0 0.135707 1.391698 -1.854919 22 8 0 -1.881019 -2.200337 0.081595 23 8 0 -1.887793 2.204126 0.082403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214627 0.8900508 0.6858911 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6712445540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000238 0.002311 -0.001198 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.415824585019E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022013009 0.006504174 -0.008469916 2 6 -0.020761996 -0.000776120 0.006081763 3 6 -0.016878911 -0.013368824 0.005543504 4 6 0.021507813 0.009967266 -0.008169609 5 1 -0.003867753 -0.004092591 0.007149352 6 1 -0.005586189 0.000648690 0.007167880 7 1 0.002447529 0.000008993 -0.004379957 8 1 0.001951430 0.001545899 -0.004436987 9 6 0.000518399 -0.000788599 -0.002433522 10 1 0.000112024 0.000180689 -0.000114720 11 1 0.000310861 0.000423319 0.000314105 12 6 0.000086524 0.000890843 -0.002442304 13 1 0.000210344 -0.000033337 -0.000154181 14 1 0.000524316 -0.000147827 0.000308377 15 6 -0.005562752 -0.034157129 -0.010442678 16 6 -0.005046942 0.000334404 0.015722587 17 6 -0.003257240 -0.003718559 0.015663530 18 6 -0.008039287 0.007068631 -0.006794602 19 8 0.001908249 -0.001973452 0.000044214 20 1 0.003102522 -0.000874416 -0.009617763 21 1 0.001969427 0.002605101 -0.009587210 22 8 0.003160092 0.040337050 0.006245432 23 8 0.009178528 -0.010584202 0.002802704 ------------------------------------------------------------------- Cartesian Forces: Max 0.040337050 RMS 0.009724383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040871031 RMS 0.004695905 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.18781 -0.00200 0.00067 0.00330 0.00386 Eigenvalues --- 0.01089 0.01314 0.01545 0.01615 0.01721 Eigenvalues --- 0.01958 0.01967 0.02795 0.03099 0.03390 Eigenvalues --- 0.03622 0.03640 0.03702 0.03822 0.04005 Eigenvalues --- 0.04394 0.04665 0.04740 0.04845 0.05770 Eigenvalues --- 0.05815 0.06775 0.06903 0.07180 0.07398 Eigenvalues --- 0.07764 0.09080 0.09922 0.10445 0.12743 Eigenvalues --- 0.13731 0.14565 0.15168 0.19067 0.23251 Eigenvalues --- 0.25407 0.25838 0.28627 0.28901 0.29148 Eigenvalues --- 0.31778 0.32180 0.32264 0.32524 0.32589 Eigenvalues --- 0.33519 0.34800 0.36016 0.37104 0.37418 Eigenvalues --- 0.38158 0.38847 0.42142 0.48598 0.51508 Eigenvalues --- 0.57655 0.71524 0.89060 Eigenvectors required to have negative eigenvalues: A45 A44 R2 D61 R10 1 -0.33088 -0.32665 -0.26983 0.26313 -0.25967 D66 R6 R20 R1 R7 1 -0.25501 -0.25215 0.24483 0.20453 0.20256 RFO step: Lambda0=7.416789213D-05 Lambda=-2.43406754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.04956719 RMS(Int)= 0.00315913 Iteration 2 RMS(Cart)= 0.00383260 RMS(Int)= 0.00169674 Iteration 3 RMS(Cart)= 0.00000930 RMS(Int)= 0.00169671 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00169671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68496 -0.01687 0.00000 -0.05520 -0.05514 2.62982 R2 2.62968 -0.00120 0.00000 0.01303 0.01310 2.64277 R3 2.07785 0.00023 0.00000 -0.00209 -0.00209 2.07576 R4 2.08435 -0.00026 0.00000 -0.00112 -0.00112 2.08322 R5 2.82020 -0.00198 0.00000 -0.00113 -0.00140 2.81880 R6 4.35547 -0.00226 0.00000 0.11257 0.11250 4.46798 R7 2.68693 -0.01779 0.00000 -0.06277 -0.06277 2.62415 R8 2.08432 -0.00031 0.00000 -0.00094 -0.00094 2.08338 R9 2.81992 -0.00185 0.00000 -0.00058 -0.00062 2.81930 R10 4.35312 -0.00229 0.00000 0.11291 0.11298 4.46610 R11 2.07781 0.00021 0.00000 -0.00202 -0.00202 2.07579 R12 2.12261 0.00020 0.00000 0.00106 0.00106 2.12367 R13 2.12672 0.00016 0.00000 0.00100 0.00100 2.12773 R14 2.87658 -0.00198 0.00000 -0.00031 -0.00071 2.87587 R15 2.12270 0.00021 0.00000 0.00065 0.00065 2.12335 R16 2.12674 0.00016 0.00000 0.00090 0.00090 2.12764 R17 2.81826 -0.00069 0.00000 -0.00610 -0.00561 2.81265 R18 2.66022 0.00556 0.00000 -0.00592 -0.00744 2.65278 R19 2.27308 0.04087 0.00000 0.12335 0.12335 2.39643 R20 2.67386 0.00013 0.00000 0.00216 0.00434 2.67820 R21 2.05700 0.00233 0.00000 0.01263 0.01275 2.06975 R22 2.81675 -0.00130 0.00000 0.00424 0.00482 2.82156 R23 2.05705 0.00226 0.00000 0.01212 0.01240 2.06944 R24 2.65768 0.00315 0.00000 0.01378 0.01231 2.67000 R25 2.29533 0.01418 0.00000 -0.04664 -0.04664 2.24869 A1 2.04493 0.00171 0.00000 0.01314 0.01236 2.05728 A2 2.08741 -0.00017 0.00000 0.01109 0.00669 2.09410 A3 2.08253 0.00004 0.00000 0.02606 0.02181 2.10433 A4 2.08221 0.00018 0.00000 0.00388 0.00198 2.08419 A5 2.06044 0.00050 0.00000 0.01306 0.01347 2.07391 A6 1.46876 -0.00025 0.00000 0.01917 0.01901 1.48777 A7 1.99968 0.00064 0.00000 0.02664 0.02470 2.02438 A8 1.45804 -0.00105 0.00000 -0.02348 -0.02279 1.43526 A9 2.28430 -0.00106 0.00000 -0.07514 -0.07584 2.20846 A10 2.08158 0.00002 0.00000 0.00525 0.00325 2.08483 A11 2.06068 0.00063 0.00000 0.01577 0.01600 2.07668 A12 1.47461 -0.00023 0.00000 0.01693 0.01664 1.49124 A13 2.00021 0.00064 0.00000 0.02585 0.02359 2.02380 A14 1.45406 -0.00101 0.00000 -0.02190 -0.02126 1.43280 A15 2.28162 -0.00114 0.00000 -0.07992 -0.08033 2.20129 A16 2.04548 0.00176 0.00000 0.01043 0.00965 2.05513 A17 2.08286 0.00001 0.00000 0.02376 0.01954 2.10241 A18 2.08651 -0.00018 0.00000 0.01549 0.01129 2.09780 A19 1.92432 0.00006 0.00000 0.00009 0.00030 1.92462 A20 1.87383 0.00052 0.00000 0.00154 0.00176 1.87559 A21 1.97245 -0.00095 0.00000 0.00401 0.00330 1.97575 A22 1.86342 -0.00029 0.00000 -0.00670 -0.00681 1.85661 A23 1.92077 0.00122 0.00000 0.00181 0.00156 1.92233 A24 1.90518 -0.00056 0.00000 -0.00144 -0.00077 1.90441 A25 1.97325 -0.00108 0.00000 0.00231 0.00134 1.97459 A26 1.92374 0.00007 0.00000 0.00111 0.00146 1.92520 A27 1.87346 0.00057 0.00000 0.00275 0.00299 1.87645 A28 1.92090 0.00129 0.00000 0.00164 0.00140 1.92230 A29 1.90493 -0.00056 0.00000 -0.00144 -0.00062 1.90430 A30 1.86365 -0.00030 0.00000 -0.00695 -0.00710 1.85655 A31 1.90605 -0.00291 0.00000 0.00367 0.00506 1.91112 A32 2.35691 -0.00068 0.00000 -0.03213 -0.03282 2.32409 A33 2.02002 0.00359 0.00000 0.02847 0.02776 2.04778 A34 1.86325 0.00181 0.00000 0.00078 -0.00019 1.86306 A35 2.10939 0.00085 0.00000 0.00036 -0.00829 2.10110 A36 2.25289 -0.00404 0.00000 -0.05636 -0.06003 2.19287 A37 1.86354 0.00169 0.00000 0.00113 -0.00016 1.86337 A38 2.25140 -0.00401 0.00000 -0.05591 -0.05980 2.19161 A39 2.11154 0.00096 0.00000 -0.00205 -0.01123 2.10032 A40 1.90724 -0.00191 0.00000 -0.00659 -0.00506 1.90219 A41 2.35174 -0.00018 0.00000 0.01017 0.00941 2.36114 A42 2.02402 0.00209 0.00000 -0.00363 -0.00441 2.01962 A43 1.88300 0.00125 0.00000 0.00027 -0.00050 1.88250 A44 1.17553 -0.00718 0.00000 -0.06508 -0.06738 1.10815 A45 1.17521 -0.00720 0.00000 -0.07093 -0.07316 1.10206 D1 -3.02724 0.00116 0.00000 0.04551 0.04543 -2.98181 D2 0.68887 -0.00149 0.00000 -0.04381 -0.04369 0.64518 D3 -1.64471 -0.00025 0.00000 0.02864 0.02970 -1.61501 D4 -0.27666 0.00550 0.00000 0.18873 0.18827 -0.08838 D5 -2.84373 0.00285 0.00000 0.09941 0.09916 -2.74458 D6 1.10587 0.00409 0.00000 0.17186 0.17255 1.27842 D7 -0.00009 -0.00001 0.00000 -0.00024 -0.00013 -0.00022 D8 2.75142 0.00429 0.00000 0.13852 0.13915 2.89057 D9 -2.75181 -0.00428 0.00000 -0.13957 -0.14032 -2.89213 D10 -0.00030 0.00002 0.00000 -0.00082 -0.00104 -0.00134 D11 -0.66287 0.00251 0.00000 0.04543 0.04503 -0.61783 D12 -2.82092 0.00155 0.00000 0.04077 0.04111 -2.77981 D13 1.43885 0.00154 0.00000 0.04691 0.04711 1.48595 D14 3.02686 0.00013 0.00000 -0.03270 -0.03394 2.99291 D15 0.86881 -0.00083 0.00000 -0.03736 -0.03786 0.83094 D16 -1.15461 -0.00084 0.00000 -0.03122 -0.03187 -1.18648 D17 1.22172 0.00177 0.00000 0.02642 0.02542 1.24713 D18 -0.93633 0.00080 0.00000 0.02176 0.02150 -0.91484 D19 -2.95975 0.00080 0.00000 0.02790 0.02749 -2.93226 D20 1.92654 0.00011 0.00000 0.01952 0.02062 1.94717 D21 -2.25448 0.00053 0.00000 0.02416 0.02299 -2.23149 D22 -0.21073 0.00011 0.00000 0.01519 0.01608 -0.19465 D23 3.02767 -0.00109 0.00000 -0.05087 -0.05079 2.97688 D24 0.27701 -0.00545 0.00000 -0.19184 -0.19160 0.08540 D25 -0.68801 0.00150 0.00000 0.04432 0.04418 -0.64383 D26 2.84451 -0.00286 0.00000 -0.09665 -0.09663 2.74788 D27 1.64621 0.00022 0.00000 -0.03425 -0.03520 1.61101 D28 -1.10445 -0.00413 0.00000 -0.17522 -0.17602 -1.28047 D29 2.81748 -0.00142 0.00000 -0.03991 -0.04030 2.77718 D30 -1.44205 -0.00144 0.00000 -0.04696 -0.04725 -1.48929 D31 0.65973 -0.00237 0.00000 -0.04526 -0.04498 0.61476 D32 -0.87221 0.00085 0.00000 0.04451 0.04500 -0.82721 D33 1.15145 0.00083 0.00000 0.03746 0.03805 1.18950 D34 -3.02996 -0.00010 0.00000 0.03916 0.04032 -2.98963 D35 0.92573 -0.00078 0.00000 -0.01578 -0.01551 0.91022 D36 2.94939 -0.00080 0.00000 -0.02283 -0.02245 2.92693 D37 -1.23202 -0.00173 0.00000 -0.02113 -0.02018 -1.25220 D38 -1.91876 -0.00036 0.00000 -0.02175 -0.02280 -1.94156 D39 2.26331 -0.00060 0.00000 -0.02782 -0.02657 2.23674 D40 0.22331 -0.00020 0.00000 -0.01861 -0.01930 0.20401 D41 0.00166 0.00001 0.00000 0.00147 0.00143 0.00309 D42 2.16128 0.00030 0.00000 0.00583 0.00538 2.16666 D43 -2.08201 0.00036 0.00000 -0.00248 -0.00277 -2.08478 D44 -2.15803 -0.00030 0.00000 -0.00291 -0.00254 -2.16058 D45 0.00158 -0.00001 0.00000 0.00144 0.00141 0.00298 D46 2.04148 0.00005 0.00000 -0.00687 -0.00674 2.03474 D47 2.08546 -0.00032 0.00000 0.00499 0.00524 2.09070 D48 -2.03811 -0.00003 0.00000 0.00934 0.00919 -2.02892 D49 0.00179 0.00002 0.00000 0.00103 0.00104 0.00283 D50 -0.03316 -0.00061 0.00000 -0.00505 -0.00531 -0.03847 D51 -2.84730 0.00398 0.00000 0.15730 0.15833 -2.68897 D52 3.08513 -0.00073 0.00000 -0.00422 -0.00465 3.08047 D53 0.27099 0.00386 0.00000 0.15813 0.15898 0.42997 D54 0.05402 0.00098 0.00000 0.01106 0.01143 0.06545 D55 -3.06929 0.00113 0.00000 0.01125 0.01174 -3.05755 D56 -0.00004 0.00004 0.00000 -0.00281 -0.00280 -0.00284 D57 -2.78141 0.00369 0.00000 0.16837 0.16469 -2.61672 D58 2.77792 -0.00366 0.00000 -0.16720 -0.16344 2.61448 D59 -0.00346 -0.00001 0.00000 0.00397 0.00406 0.00060 D60 -1.66478 0.00025 0.00000 -0.12884 -0.12704 -1.79183 D61 1.88478 0.00444 0.00000 0.05786 0.05417 1.93895 D62 0.03327 0.00058 0.00000 0.00946 0.00963 0.04290 D63 -3.08617 0.00072 0.00000 0.01267 0.01306 -3.07311 D64 2.84962 -0.00398 0.00000 -0.15864 -0.15963 2.68999 D65 -0.26981 -0.00384 0.00000 -0.15543 -0.15621 -0.42602 D66 -1.88595 -0.00446 0.00000 -0.05893 -0.05495 -1.94090 D67 1.66024 -0.00028 0.00000 0.13501 0.13323 1.79347 D68 -0.05407 -0.00098 0.00000 -0.01257 -0.01288 -0.06695 D69 3.07002 -0.00111 0.00000 -0.01489 -0.01535 3.05466 Item Value Threshold Converged? Maximum Force 0.040871 0.000450 NO RMS Force 0.004696 0.000300 NO Maximum Displacement 0.178304 0.001800 NO RMS Displacement 0.049335 0.001200 NO Predicted change in Energy=-1.760568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919141 -1.309319 -0.206639 2 6 0 -1.619116 -1.533347 0.236552 3 6 0 -2.532692 1.002826 0.237476 4 6 0 -3.392471 0.006640 -0.206055 5 1 0 -3.455247 -2.095593 -0.755222 6 1 0 -4.306262 0.269966 -0.755839 7 1 0 -2.814327 2.060472 0.105109 8 1 0 -1.166939 -2.530270 0.106343 9 6 0 -1.611647 0.709680 1.373934 10 1 0 -0.749280 1.430266 1.372074 11 1 0 -2.180575 0.897924 2.327158 12 6 0 -1.097633 -0.722731 1.374956 13 1 0 0.025966 -0.730564 1.376764 14 1 0 -1.420076 -1.229346 2.327333 15 6 0 -0.034430 1.666362 -0.884902 16 6 0 -1.157845 0.812755 -1.358814 17 6 0 -0.683198 -0.522638 -1.361109 18 6 0 0.733225 -0.477030 -0.890966 19 8 0 1.066102 0.856422 -0.563262 20 1 0 -1.917423 1.221280 -2.033906 21 1 0 -1.015716 -1.315719 -2.039124 22 8 0 0.105365 2.919408 -0.748888 23 8 0 1.606607 -1.274467 -0.759449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391643 0.000000 3 C 2.385916 2.695700 0.000000 4 C 1.398495 2.390031 1.388643 0.000000 5 H 1.098445 2.161276 3.381828 2.173685 0.000000 6 H 2.172526 3.384898 2.160859 1.098461 2.513980 7 H 3.385803 3.789636 1.102476 2.156223 4.292298 8 H 2.158447 1.102395 3.790152 3.389174 2.483464 9 C 2.878213 2.514928 1.491910 2.482331 3.975138 10 H 3.834834 3.290749 2.156519 3.391705 4.927406 11 H 3.440571 3.255295 2.121735 2.946226 4.481852 12 C 2.482623 1.491646 2.516109 2.880601 3.461323 13 H 3.393490 2.156580 3.293835 3.838554 4.304359 14 H 2.945268 2.122121 3.253922 3.440357 3.794001 15 C 4.199556 3.742597 2.818036 3.806830 5.086366 16 C 2.988790 2.874397 2.115295 2.640498 3.755112 17 C 2.636496 2.109502 2.881518 2.992399 3.244310 18 C 3.807990 2.814359 3.758932 4.210037 4.492380 19 O 4.549700 3.682539 3.689706 4.552868 5.403133 20 H 3.278151 3.582169 2.363356 2.644269 3.873188 21 H 2.642171 2.364351 3.586053 3.279900 2.864947 22 O 5.227217 4.875649 3.406690 4.584075 6.150466 23 O 4.559518 3.385902 4.828428 5.190209 5.128025 6 7 8 9 10 6 H 0.000000 7 H 2.484555 0.000000 8 H 4.294186 4.877376 0.000000 9 C 3.462692 2.209297 3.507397 0.000000 10 H 4.304234 2.503353 4.178799 1.123799 0.000000 11 H 3.797071 2.586631 4.208562 1.125944 1.801160 12 C 3.977567 3.507957 2.209385 1.521845 2.180998 13 H 4.931253 4.180221 2.505181 2.180845 2.295695 14 H 4.481512 4.207744 2.586364 2.169214 2.904483 15 C 4.496125 2.977125 4.458348 2.916367 2.379221 16 C 3.251266 2.538464 3.650012 2.772088 2.829487 17 C 3.757815 3.655676 2.533379 3.140237 3.359835 18 C 5.096342 4.473947 2.970025 3.469363 3.310128 19 O 5.407709 4.117546 4.111512 3.308263 2.714854 20 H 2.871412 2.466590 4.383836 3.459567 3.606789 21 H 3.871552 4.385362 2.470027 4.013271 4.387219 22 O 5.146071 3.160962 5.661199 3.512463 2.728816 23 O 6.111245 5.604813 3.165312 4.341120 4.172430 11 12 13 14 15 11 H 0.000000 12 C 2.169326 0.000000 13 H 2.902420 1.123627 0.000000 14 H 2.259122 1.125900 1.800945 0.000000 15 C 3.938752 3.456172 3.296064 4.541321 0.000000 16 C 3.826175 3.136055 3.356580 4.222158 1.488389 17 C 4.226517 2.774499 2.835859 3.827144 2.332251 18 C 4.553795 2.923493 2.388952 3.944633 2.276721 19 O 4.347086 3.306381 2.713689 4.345923 1.403790 20 H 4.380946 4.008936 4.383962 5.027258 2.250327 21 H 5.032050 3.466163 3.618811 4.385990 3.344841 22 O 4.332894 4.384414 4.224570 5.385375 1.268135 23 O 5.346884 3.488984 2.712501 4.323317 3.370047 16 17 18 19 20 16 C 0.000000 17 C 1.417240 0.000000 18 C 2.336359 1.493107 0.000000 19 O 2.362362 2.366097 1.412901 0.000000 20 H 1.095262 2.239914 3.349105 3.346242 0.000000 21 H 2.239068 1.095103 2.253988 3.351169 2.692483 22 O 2.530948 3.583898 3.456904 2.283284 2.937104 23 O 3.515385 2.484039 1.189957 2.207107 4.502419 21 22 23 21 H 0.000000 22 O 4.567038 0.000000 23 O 2.918193 4.454484 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341098 0.683712 -0.630666 2 6 0 1.371845 1.339197 0.122700 3 6 0 1.351901 -1.356409 0.112293 4 6 0 2.330148 -0.714731 -0.635777 5 1 0 2.928673 1.240496 -1.373181 6 1 0 2.908659 -1.273381 -1.384009 7 1 0 1.216531 -2.445497 0.007342 8 1 0 1.259106 2.431652 0.027279 9 6 0 0.943303 -0.770871 1.422251 10 1 0 -0.072204 -1.150200 1.718524 11 1 0 1.663176 -1.149456 2.200843 12 6 0 0.956774 0.750899 1.429080 13 1 0 -0.050847 1.145357 1.731803 14 1 0 1.685376 1.109543 2.208929 15 6 0 -1.434318 -1.111679 -0.231823 16 6 0 -0.274878 -0.694492 -1.066660 17 6 0 -0.259146 0.722659 -1.064630 18 6 0 -1.414975 1.164958 -0.229284 19 8 0 -2.064098 0.025848 0.297361 20 1 0 0.081133 -1.335547 -1.880235 21 1 0 0.110809 1.356771 -1.877209 22 8 0 -1.937474 -2.240654 0.051756 23 8 0 -1.898543 2.213656 0.057760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2306547 0.8803591 0.6705267 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9021832193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000796 0.004353 0.004336 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.436613274405E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014372629 0.012578445 -0.010811131 2 6 0.015548737 0.000808200 0.003095529 3 6 0.014189662 0.011734198 0.004782059 4 6 -0.003866021 -0.021573675 -0.011852186 5 1 -0.003167563 -0.001096452 0.002337804 6 1 -0.003177039 -0.000997762 0.002385977 7 1 0.001599133 0.001399054 -0.000223717 8 1 0.001827485 -0.000044605 -0.000179564 9 6 -0.000325926 0.000898869 0.002611654 10 1 -0.000109648 -0.000008483 0.000363183 11 1 0.000211325 0.000100340 0.000153250 12 6 0.000253378 -0.000708847 0.002590139 13 1 -0.000168274 0.000056081 0.000373941 14 1 0.000229759 0.000020594 0.000145625 15 6 0.008576705 0.080547036 0.006791077 16 6 -0.007989592 0.007706008 0.006115123 17 6 -0.003737204 -0.009472158 0.006789227 18 6 -0.049450537 0.039782918 -0.010518407 19 8 -0.004286784 0.014287863 -0.001241347 20 1 0.003086127 -0.000207115 -0.002261534 21 1 0.002369139 0.002175704 -0.002359819 22 8 -0.006964589 -0.090126254 -0.007460310 23 8 0.049724354 -0.047859959 0.008373427 ------------------------------------------------------------------- Cartesian Forces: Max 0.090126254 RMS 0.019465559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090621781 RMS 0.010150876 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18855 -0.04916 0.00068 0.00329 0.00385 Eigenvalues --- 0.01087 0.01315 0.01520 0.01617 0.01664 Eigenvalues --- 0.01942 0.01955 0.02762 0.03069 0.03306 Eigenvalues --- 0.03558 0.03601 0.03637 0.03815 0.03883 Eigenvalues --- 0.04350 0.04616 0.04740 0.04822 0.05448 Eigenvalues --- 0.05631 0.06509 0.06605 0.06960 0.07142 Eigenvalues --- 0.07409 0.09032 0.09787 0.11537 0.12700 Eigenvalues --- 0.13616 0.14459 0.15053 0.21308 0.23474 Eigenvalues --- 0.25309 0.28253 0.28861 0.28896 0.31694 Eigenvalues --- 0.31921 0.32181 0.32278 0.32586 0.32683 Eigenvalues --- 0.33517 0.34851 0.36029 0.37069 0.37480 Eigenvalues --- 0.38583 0.40996 0.42364 0.48668 0.51820 Eigenvalues --- 0.58316 0.72286 0.89729 Eigenvectors required to have negative eigenvalues: A45 A44 R2 D61 D66 1 0.34684 0.34216 0.26509 -0.26246 0.25481 R20 R10 R6 R1 R7 1 -0.24757 0.22882 0.22179 -0.19611 -0.19345 RFO step: Lambda0=3.374488326D-03 Lambda=-7.77602649D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.04292893 RMS(Int)= 0.00072923 Iteration 2 RMS(Cart)= 0.00090044 RMS(Int)= 0.00025607 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00025607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62982 0.01580 0.00000 -0.02558 -0.02562 2.60421 R2 2.64277 -0.01088 0.00000 0.02371 0.02370 2.66647 R3 2.07576 0.00116 0.00000 0.00030 0.00030 2.07606 R4 2.08322 0.00081 0.00000 0.00004 0.00004 2.08326 R5 2.81880 0.00221 0.00000 -0.00073 -0.00075 2.81805 R6 4.46798 -0.00340 0.00000 0.07980 0.07984 4.54782 R7 2.62415 0.01855 0.00000 -0.01826 -0.01824 2.60592 R8 2.08338 0.00096 0.00000 -0.00051 -0.00051 2.08287 R9 2.81930 0.00156 0.00000 -0.00056 -0.00065 2.81865 R10 4.46610 -0.00319 0.00000 0.08393 0.08389 4.54998 R11 2.07579 0.00121 0.00000 0.00044 0.00044 2.07623 R12 2.12367 -0.00009 0.00000 -0.00035 -0.00035 2.12332 R13 2.12773 0.00004 0.00000 0.00015 0.00015 2.12788 R14 2.87587 -0.00053 0.00000 0.00416 0.00403 2.87990 R15 2.12335 -0.00017 0.00000 0.00016 0.00016 2.12350 R16 2.12764 0.00005 0.00000 0.00029 0.00029 2.12793 R17 2.81265 -0.00401 0.00000 0.01162 0.01168 2.82433 R18 2.65278 -0.00727 0.00000 0.01086 0.01068 2.66346 R19 2.39643 -0.09062 0.00000 -0.17629 -0.17629 2.22014 R20 2.67820 0.00740 0.00000 -0.01993 -0.01957 2.65863 R21 2.06975 -0.00179 0.00000 0.00390 0.00403 2.07377 R22 2.82156 -0.00075 0.00000 -0.00823 -0.00816 2.81340 R23 2.06944 -0.00148 0.00000 0.00698 0.00702 2.07646 R24 2.67000 0.00707 0.00000 -0.01008 -0.01025 2.65974 R25 2.24869 0.06949 0.00000 0.17376 0.17376 2.42245 A1 2.05728 -0.00128 0.00000 0.00252 0.00231 2.05959 A2 2.09410 0.00227 0.00000 0.01357 0.01288 2.10698 A3 2.10433 -0.00052 0.00000 -0.00262 -0.00340 2.10093 A4 2.08419 0.00037 0.00000 0.00456 0.00406 2.08825 A5 2.07391 0.00157 0.00000 0.01058 0.01054 2.08444 A6 1.48777 -0.00250 0.00000 0.01897 0.01914 1.50691 A7 2.02438 -0.00194 0.00000 0.00855 0.00763 2.03201 A8 1.43526 0.00016 0.00000 -0.00978 -0.00999 1.42527 A9 2.20846 0.00251 0.00000 -0.05910 -0.05909 2.14937 A10 2.08483 0.00089 0.00000 0.00561 0.00511 2.08994 A11 2.07668 0.00114 0.00000 0.00711 0.00708 2.08376 A12 1.49124 -0.00280 0.00000 0.01821 0.01831 1.50955 A13 2.02380 -0.00199 0.00000 0.00962 0.00883 2.03263 A14 1.43280 0.00011 0.00000 -0.01174 -0.01185 1.42095 A15 2.20129 0.00299 0.00000 -0.05362 -0.05370 2.14759 A16 2.05513 -0.00108 0.00000 0.00563 0.00545 2.06058 A17 2.10241 -0.00045 0.00000 -0.00129 -0.00212 2.10029 A18 2.09780 0.00201 0.00000 0.00960 0.00884 2.10664 A19 1.92462 0.00026 0.00000 -0.00150 -0.00143 1.92320 A20 1.87559 0.00030 0.00000 0.00160 0.00166 1.87725 A21 1.97575 -0.00053 0.00000 0.00293 0.00272 1.97846 A22 1.85661 -0.00025 0.00000 -0.00246 -0.00249 1.85412 A23 1.92233 -0.00027 0.00000 0.00121 0.00124 1.92357 A24 1.90441 0.00052 0.00000 -0.00214 -0.00204 1.90237 A25 1.97459 0.00003 0.00000 0.00423 0.00408 1.97867 A26 1.92520 0.00028 0.00000 -0.00038 -0.00035 1.92485 A27 1.87645 -0.00002 0.00000 -0.00128 -0.00123 1.87522 A28 1.92230 -0.00065 0.00000 -0.00023 -0.00021 1.92209 A29 1.90430 0.00052 0.00000 -0.00086 -0.00080 1.90351 A30 1.85655 -0.00015 0.00000 -0.00189 -0.00192 1.85463 A31 1.91112 0.00327 0.00000 -0.00819 -0.00801 1.90310 A32 2.32409 0.00275 0.00000 0.02707 0.02698 2.35107 A33 2.04778 -0.00602 0.00000 -0.01883 -0.01892 2.02886 A34 1.86306 -0.00130 0.00000 0.00231 0.00215 1.86521 A35 2.10110 0.00046 0.00000 -0.00445 -0.00545 2.09565 A36 2.19287 -0.00030 0.00000 -0.02397 -0.02422 2.16865 A37 1.86337 -0.00038 0.00000 0.00326 0.00311 1.86648 A38 2.19161 -0.00066 0.00000 -0.02399 -0.02436 2.16724 A39 2.10032 -0.00022 0.00000 -0.00548 -0.00638 2.09394 A40 1.90219 -0.00267 0.00000 0.00578 0.00597 1.90815 A41 2.36114 -0.00032 0.00000 -0.02845 -0.02855 2.33259 A42 2.01962 0.00299 0.00000 0.02272 0.02263 2.04224 A43 1.88250 0.00106 0.00000 -0.00292 -0.00300 1.87950 A44 1.10815 -0.00657 0.00000 0.00823 0.00842 1.11657 A45 1.10206 -0.00639 0.00000 0.01355 0.01367 1.11573 D1 -2.98181 -0.00036 0.00000 0.02740 0.02729 -2.95452 D2 0.64518 0.00019 0.00000 -0.02828 -0.02833 0.61685 D3 -1.61501 -0.00174 0.00000 0.02633 0.02624 -1.58878 D4 -0.08838 0.00164 0.00000 0.08671 0.08684 -0.00155 D5 -2.74458 0.00219 0.00000 0.03103 0.03122 -2.71336 D6 1.27842 0.00026 0.00000 0.08563 0.08578 1.36420 D7 -0.00022 0.00000 0.00000 0.00050 0.00045 0.00023 D8 2.89057 0.00241 0.00000 0.06355 0.06327 2.95384 D9 -2.89213 -0.00243 0.00000 -0.06158 -0.06130 -2.95343 D10 -0.00134 -0.00002 0.00000 0.00147 0.00153 0.00019 D11 -0.61783 -0.00076 0.00000 0.02696 0.02704 -0.59079 D12 -2.77981 -0.00015 0.00000 0.02446 0.02458 -2.75523 D13 1.48595 -0.00010 0.00000 0.02763 0.02773 1.51369 D14 2.99291 -0.00082 0.00000 -0.02573 -0.02582 2.96709 D15 0.83094 -0.00020 0.00000 -0.02824 -0.02828 0.80266 D16 -1.18648 -0.00016 0.00000 -0.02506 -0.02513 -1.21161 D17 1.24713 -0.00098 0.00000 0.01772 0.01762 1.26475 D18 -0.91484 -0.00036 0.00000 0.01522 0.01515 -0.89968 D19 -2.93226 -0.00032 0.00000 0.01839 0.01831 -2.91396 D20 1.94717 -0.00058 0.00000 0.02145 0.02165 1.96882 D21 -2.23149 0.00029 0.00000 0.02392 0.02352 -2.20797 D22 -0.19465 -0.00150 0.00000 0.01429 0.01474 -0.17990 D23 2.97688 0.00019 0.00000 -0.02616 -0.02606 2.95083 D24 0.08540 -0.00184 0.00000 -0.08741 -0.08748 -0.00207 D25 -0.64383 -0.00025 0.00000 0.02761 0.02768 -0.61615 D26 2.74788 -0.00228 0.00000 -0.03364 -0.03374 2.71414 D27 1.61101 0.00190 0.00000 -0.02216 -0.02216 1.58885 D28 -1.28047 -0.00013 0.00000 -0.08341 -0.08359 -1.36405 D29 2.77718 -0.00016 0.00000 -0.02399 -0.02407 2.75310 D30 -1.48929 -0.00015 0.00000 -0.02681 -0.02686 -1.51616 D31 0.61476 0.00038 0.00000 -0.02658 -0.02660 0.58816 D32 -0.82721 0.00015 0.00000 0.02689 0.02696 -0.80026 D33 1.18950 0.00016 0.00000 0.02407 0.02417 1.21367 D34 -2.98963 0.00069 0.00000 0.02430 0.02444 -2.96520 D35 0.91022 0.00051 0.00000 -0.01449 -0.01447 0.89575 D36 2.92693 0.00052 0.00000 -0.01731 -0.01726 2.90968 D37 -1.25220 0.00105 0.00000 -0.01708 -0.01699 -1.26919 D38 -1.94156 0.00120 0.00000 -0.02403 -0.02433 -1.96589 D39 2.23674 -0.00028 0.00000 -0.02803 -0.02770 2.20904 D40 0.20401 0.00151 0.00000 -0.02018 -0.02069 0.18332 D41 0.00309 -0.00011 0.00000 -0.00185 -0.00184 0.00126 D42 2.16666 -0.00022 0.00000 0.00056 0.00053 2.16719 D43 -2.08478 -0.00046 0.00000 -0.00236 -0.00236 -2.08714 D44 -2.16058 0.00014 0.00000 -0.00295 -0.00291 -2.16348 D45 0.00298 0.00003 0.00000 -0.00054 -0.00053 0.00245 D46 2.03474 -0.00021 0.00000 -0.00346 -0.00342 2.03131 D47 2.09070 0.00029 0.00000 0.00058 0.00059 2.09129 D48 -2.02892 0.00018 0.00000 0.00299 0.00296 -2.02596 D49 0.00283 -0.00007 0.00000 0.00007 0.00007 0.00290 D50 -0.03847 -0.00001 0.00000 0.00108 0.00106 -0.03740 D51 -2.68897 0.00216 0.00000 0.05463 0.05477 -2.63420 D52 3.08047 -0.00003 0.00000 0.00347 0.00344 3.08392 D53 0.42997 0.00214 0.00000 0.05701 0.05715 0.48712 D54 0.06545 0.00019 0.00000 -0.00293 -0.00288 0.06257 D55 -3.05755 0.00010 0.00000 -0.00554 -0.00541 -3.06296 D56 -0.00284 -0.00024 0.00000 0.00109 0.00107 -0.00177 D57 -2.61672 0.00218 0.00000 0.05064 0.05039 -2.56633 D58 2.61448 -0.00231 0.00000 -0.04838 -0.04819 2.56629 D59 0.00060 0.00012 0.00000 0.00117 0.00114 0.00173 D60 -1.79183 0.00239 0.00000 -0.06760 -0.06717 -1.85899 D61 1.93895 0.00522 0.00000 -0.01263 -0.01282 1.92612 D62 0.04290 0.00012 0.00000 -0.00239 -0.00236 0.04054 D63 -3.07311 0.00015 0.00000 -0.00557 -0.00548 -3.07858 D64 2.68999 -0.00231 0.00000 -0.05575 -0.05592 2.63407 D65 -0.42602 -0.00228 0.00000 -0.05893 -0.05904 -0.48505 D66 -1.94090 -0.00508 0.00000 0.00898 0.00910 -1.93181 D67 1.79347 -0.00228 0.00000 0.06343 0.06287 1.85634 D68 -0.06695 -0.00017 0.00000 0.00313 0.00308 -0.06387 D69 3.05466 -0.00023 0.00000 0.00482 0.00481 3.05947 Item Value Threshold Converged? Maximum Force 0.090622 0.000450 NO RMS Force 0.010151 0.000300 NO Maximum Displacement 0.176079 0.001800 NO RMS Displacement 0.042986 0.001200 NO Predicted change in Energy=-2.801788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944659 -1.327528 -0.198760 2 6 0 -1.660410 -1.550473 0.248590 3 6 0 -2.583637 0.994073 0.252030 4 6 0 -3.426044 -0.001148 -0.196862 5 1 0 -3.507756 -2.122129 -0.707145 6 1 0 -4.368416 0.247926 -0.703838 7 1 0 -2.856126 2.051146 0.099702 8 1 0 -1.193403 -2.537359 0.096001 9 6 0 -1.640618 0.705408 1.371030 10 1 0 -0.781588 1.429398 1.350798 11 1 0 -2.189717 0.895352 2.335573 12 6 0 -1.121706 -0.727505 1.369457 13 1 0 0.001844 -0.731868 1.351001 14 1 0 -1.423235 -1.228907 2.331573 15 6 0 0.011395 1.705694 -0.900386 16 6 0 -1.122903 0.835784 -1.336694 17 6 0 -0.645598 -0.487661 -1.337332 18 6 0 0.778287 -0.435520 -0.905680 19 8 0 1.124474 0.894371 -0.601486 20 1 0 -1.873993 1.221869 -2.037460 21 1 0 -0.977805 -1.263260 -2.041235 22 8 0 0.165079 2.864036 -0.778351 23 8 0 1.699784 -1.318722 -0.787001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378087 0.000000 3 C 2.392359 2.706858 0.000000 4 C 1.411035 2.390879 1.378992 0.000000 5 H 1.098601 2.157060 3.388913 2.183032 0.000000 6 H 2.182714 3.387426 2.157743 1.098693 2.521488 7 H 3.392985 3.797837 1.102205 2.150503 4.300214 8 H 2.148830 1.102416 3.798435 3.391581 2.484691 9 C 2.880554 2.519775 1.491567 2.478962 3.974919 10 H 3.831533 3.296487 2.155036 3.381547 4.927521 11 H 3.454559 3.258485 2.122750 2.957270 4.483364 12 C 2.478405 1.491249 2.519865 2.879396 3.456948 13 H 3.382078 2.156041 3.297169 3.831481 4.299545 14 H 2.954157 2.120961 3.257710 3.451322 3.791686 15 C 4.293130 3.836366 2.927227 3.901825 5.203268 16 C 3.048541 2.914835 2.163987 2.702615 3.851377 17 C 2.699519 2.162073 2.911633 3.044379 3.355677 18 C 3.893037 2.919366 3.832305 4.285732 4.610231 19 O 4.653693 3.802035 3.806378 4.655414 5.528832 20 H 3.320627 3.599655 2.407747 2.700449 3.952371 21 H 2.695804 2.406603 3.596292 3.314892 2.986319 22 O 5.251247 4.886195 3.480500 4.630720 6.193272 23 O 4.681555 3.523785 4.977580 5.325258 5.269755 6 7 8 9 10 6 H 0.000000 7 H 2.486825 0.000000 8 H 4.298634 4.880475 0.000000 9 C 3.457636 2.214665 3.513010 0.000000 10 H 4.299156 2.501104 4.180821 1.123612 0.000000 11 H 3.795248 2.603666 4.218036 1.126025 1.799392 12 C 3.973807 3.513031 2.214137 1.523979 2.183634 13 H 4.927629 4.180778 2.502687 2.182624 2.298877 14 H 4.479827 4.218195 2.600510 2.170593 2.905205 15 C 4.620223 3.056499 4.521927 2.981450 2.402704 16 C 3.358487 2.558202 3.665471 2.759853 2.773353 17 C 3.847307 3.660197 2.560428 3.122291 3.304490 18 C 5.195805 4.516996 3.051008 3.512296 3.317050 19 O 5.531745 4.204160 4.199501 3.401802 2.780420 20 H 2.991530 2.493942 4.375688 3.455285 3.566049 21 H 3.945701 4.370010 2.497516 3.994813 4.335297 22 O 5.234707 3.249530 5.637821 3.541193 2.736355 23 O 6.267723 5.735727 3.261181 4.462341 4.275459 11 12 13 14 15 11 H 0.000000 12 C 2.169722 0.000000 13 H 2.901752 1.123710 0.000000 14 H 2.258315 1.126051 1.799839 0.000000 15 C 3.996620 3.515190 3.318213 4.595172 0.000000 16 C 3.824549 3.125240 3.308518 4.220110 1.494570 17 C 4.217494 2.758788 2.775960 3.822961 2.330959 18 C 4.591948 2.978502 2.404848 3.994492 2.274412 19 O 4.428337 3.400061 2.777976 4.427410 1.409444 20 H 4.396556 3.996633 4.337916 5.029705 2.254266 21 H 5.028398 3.455512 3.570624 4.395571 3.330878 22 O 4.372333 4.378134 4.182261 5.380199 1.174847 23 O 5.457179 3.600091 2.792571 4.414388 3.465632 16 17 18 19 20 16 C 0.000000 17 C 1.406886 0.000000 18 C 2.327340 1.488788 0.000000 19 O 2.365305 2.363184 1.407476 0.000000 20 H 1.097393 2.218474 3.326027 3.340671 0.000000 21 H 2.218878 1.098815 2.249111 3.338837 2.641786 22 O 2.466668 3.493355 3.358468 2.198022 2.905148 23 O 3.593275 2.548400 1.281908 2.294161 4.559620 21 22 23 21 H 0.000000 22 O 4.464934 0.000000 23 O 2.957307 4.455430 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363073 0.745424 -0.649152 2 6 0 1.397047 1.372972 0.107221 3 6 0 1.453744 -1.333291 0.109429 4 6 0 2.392784 -0.665297 -0.647939 5 1 0 2.970086 1.313222 -1.367529 6 1 0 3.023597 -1.207698 -1.365577 7 1 0 1.332065 -2.422605 -0.006525 8 1 0 1.232460 2.456853 -0.008686 9 6 0 1.011915 -0.749788 1.409077 10 1 0 0.005084 -1.158295 1.695286 11 1 0 1.730958 -1.101219 2.201166 12 6 0 0.980987 0.773877 1.407914 13 1 0 -0.041504 1.140110 1.696202 14 1 0 1.687155 1.156667 2.197084 15 6 0 -1.451152 -1.176765 -0.215741 16 6 0 -0.282340 -0.721419 -1.028317 17 6 0 -0.308889 0.685217 -1.029148 18 6 0 -1.490496 1.097297 -0.222621 19 8 0 -2.124413 -0.048271 0.293919 20 1 0 0.076839 -1.332930 -1.865762 21 1 0 0.026314 1.308370 -1.869811 22 8 0 -1.910706 -2.223020 0.057071 23 8 0 -2.020268 2.231062 0.055236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2392335 0.8463846 0.6477443 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4126192146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.002148 -0.003444 -0.011970 Ang= 1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.361211308619E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-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 -0.016574850 0.015070891 -0.009249352 2 6 0.015352273 -0.003420934 0.009413552 3 6 0.009772189 0.011328354 0.008537445 4 6 -0.002817876 -0.021085050 -0.009090018 5 1 -0.001679602 0.000144505 -0.000105561 6 1 -0.001130860 -0.001137162 -0.000062942 7 1 0.001377441 0.000976047 0.000755454 8 1 0.002099772 0.000223623 0.000539801 9 6 0.000587726 0.000146913 0.001494576 10 1 0.000017482 -0.000428465 0.000354524 11 1 -0.000108553 0.000045645 -0.000121962 12 6 0.000851292 0.000615439 0.001516144 13 1 -0.000093290 0.000097932 0.000106753 14 1 -0.000041538 0.000022466 -0.000037142 15 6 -0.023092816 -0.093970229 -0.009426789 16 6 -0.003302088 -0.000881072 -0.007114434 17 6 0.002091838 -0.005874142 -0.008267531 18 6 0.073715316 -0.069077867 0.013664151 19 8 0.008005416 -0.021608181 -0.002027212 20 1 0.000952837 0.000792306 0.003069441 21 1 0.001359087 0.000177019 0.003637464 22 8 0.013255576 0.106931821 0.011464584 23 8 -0.080596772 0.080910143 -0.009050947 ------------------------------------------------------------------- Cartesian Forces: Max 0.106931821 RMS 0.026159125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114519825 RMS 0.013756923 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19573 -0.04989 0.00068 0.00329 0.00383 Eigenvalues --- 0.01086 0.01329 0.01541 0.01614 0.01654 Eigenvalues --- 0.01941 0.01948 0.02734 0.03197 0.03237 Eigenvalues --- 0.03505 0.03592 0.03632 0.03814 0.03830 Eigenvalues --- 0.04326 0.04559 0.04744 0.04804 0.05288 Eigenvalues --- 0.05607 0.06310 0.06458 0.06862 0.07135 Eigenvalues --- 0.07398 0.09011 0.09722 0.11681 0.12685 Eigenvalues --- 0.13574 0.14443 0.14988 0.21674 0.23531 Eigenvalues --- 0.25691 0.28583 0.28851 0.29211 0.31776 Eigenvalues --- 0.32179 0.32264 0.32534 0.32584 0.33511 Eigenvalues --- 0.34754 0.34861 0.36303 0.37079 0.37502 Eigenvalues --- 0.38874 0.42105 0.48555 0.51632 0.55260 Eigenvalues --- 0.71487 0.88634 1.02955 Eigenvectors required to have negative eigenvalues: A45 A44 R2 R10 D61 1 0.34944 0.34320 0.26065 0.25531 -0.25356 R6 R20 D66 R1 R7 1 0.24642 -0.24567 0.24470 -0.19191 -0.18833 RFO step: Lambda0=5.836933463D-04 Lambda=-5.47149892D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.03970491 RMS(Int)= 0.00149089 Iteration 2 RMS(Cart)= 0.00127943 RMS(Int)= 0.00078737 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00078736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60421 0.01687 0.00000 0.03268 0.03300 2.63721 R2 2.66647 -0.01206 0.00000 -0.02998 -0.02914 2.63732 R3 2.07606 0.00081 0.00000 -0.00008 -0.00008 2.07598 R4 2.08326 0.00061 0.00000 -0.00221 -0.00221 2.08105 R5 2.81805 0.00126 0.00000 -0.00497 -0.00510 2.81295 R6 4.54782 0.00070 0.00000 0.14150 0.14153 4.68935 R7 2.60592 0.01574 0.00000 0.03910 0.03957 2.64549 R8 2.08287 0.00049 0.00000 -0.00248 -0.00248 2.08039 R9 2.81865 0.00132 0.00000 -0.00728 -0.00761 2.81105 R10 4.54998 0.00071 0.00000 0.15388 0.15384 4.70382 R11 2.07623 0.00074 0.00000 -0.00037 -0.00037 2.07586 R12 2.12332 -0.00027 0.00000 0.00031 0.00031 2.12363 R13 2.12788 -0.00004 0.00000 0.00042 0.00042 2.12830 R14 2.87990 -0.00118 0.00000 -0.00415 -0.00473 2.87518 R15 2.12350 -0.00010 0.00000 0.00030 0.00030 2.12380 R16 2.12793 -0.00003 0.00000 0.00053 0.00053 2.12846 R17 2.82433 0.00086 0.00000 -0.00661 -0.00649 2.81784 R18 2.66346 0.01145 0.00000 0.01258 0.01230 2.67576 R19 2.22014 0.10835 0.00000 0.10470 0.10470 2.32484 R20 2.65863 0.00582 0.00000 0.01004 0.01013 2.66876 R21 2.07377 -0.00509 0.00000 -0.00799 -0.00807 2.06570 R22 2.81340 -0.00539 0.00000 0.00215 0.00224 2.81564 R23 2.07646 -0.00562 0.00000 -0.00961 -0.00982 2.06664 R24 2.65974 -0.01178 0.00000 -0.01158 -0.01188 2.64786 R25 2.42245 -0.11452 0.00000 -0.11375 -0.11375 2.30870 A1 2.05959 -0.00089 0.00000 0.00261 0.00211 2.06170 A2 2.10698 0.00186 0.00000 0.02394 0.02087 2.12786 A3 2.10093 -0.00075 0.00000 -0.00599 -0.00921 2.09172 A4 2.08825 0.00137 0.00000 0.02706 0.02574 2.11399 A5 2.08444 0.00136 0.00000 0.01781 0.01697 2.10141 A6 1.50691 -0.00439 0.00000 -0.00043 -0.00025 1.50665 A7 2.03201 -0.00236 0.00000 -0.00627 -0.00902 2.02299 A8 1.42527 0.00022 0.00000 -0.02301 -0.02360 1.40167 A9 2.14937 0.00387 0.00000 -0.06050 -0.06018 2.08920 A10 2.08994 0.00100 0.00000 0.02439 0.02297 2.11291 A11 2.08376 0.00157 0.00000 0.01555 0.01484 2.09860 A12 1.50955 -0.00428 0.00000 -0.00402 -0.00378 1.50577 A13 2.03263 -0.00229 0.00000 -0.00327 -0.00564 2.02700 A14 1.42095 0.00024 0.00000 -0.02448 -0.02479 1.39617 A15 2.14759 0.00381 0.00000 -0.05244 -0.05243 2.09516 A16 2.06058 -0.00088 0.00000 0.00526 0.00485 2.06543 A17 2.10029 -0.00068 0.00000 -0.00144 -0.00475 2.09554 A18 2.10664 0.00178 0.00000 0.01699 0.01376 2.12040 A19 1.92320 0.00040 0.00000 0.00027 0.00031 1.92351 A20 1.87725 -0.00016 0.00000 0.00057 0.00054 1.87779 A21 1.97846 -0.00003 0.00000 0.00512 0.00505 1.98351 A22 1.85412 -0.00003 0.00000 -0.00464 -0.00464 1.84948 A23 1.92357 -0.00065 0.00000 -0.00552 -0.00536 1.91821 A24 1.90237 0.00049 0.00000 0.00379 0.00364 1.90601 A25 1.97867 -0.00022 0.00000 0.00681 0.00695 1.98563 A26 1.92485 0.00028 0.00000 -0.00081 -0.00088 1.92397 A27 1.87522 -0.00005 0.00000 -0.00094 -0.00099 1.87423 A28 1.92209 -0.00038 0.00000 -0.00493 -0.00474 1.91735 A29 1.90351 0.00044 0.00000 0.00331 0.00301 1.90652 A30 1.85463 -0.00003 0.00000 -0.00394 -0.00392 1.85072 A31 1.90310 -0.00522 0.00000 -0.00307 -0.00288 1.90022 A32 2.35107 0.00169 0.00000 0.02004 0.01992 2.37098 A33 2.02886 0.00353 0.00000 -0.01678 -0.01690 2.01196 A34 1.86521 0.00017 0.00000 0.00197 0.00175 1.86695 A35 2.09565 -0.00046 0.00000 -0.00546 -0.00711 2.08854 A36 2.16865 0.00122 0.00000 -0.03592 -0.03651 2.13213 A37 1.86648 -0.00106 0.00000 -0.00308 -0.00325 1.86324 A38 2.16724 0.00180 0.00000 -0.03375 -0.03444 2.13281 A39 2.09394 0.00039 0.00000 -0.00246 -0.00408 2.08986 A40 1.90815 0.00470 0.00000 0.00285 0.00299 1.91114 A41 2.33259 0.00127 0.00000 -0.00249 -0.00260 2.33000 A42 2.04224 -0.00596 0.00000 -0.00012 -0.00023 2.04202 A43 1.87950 0.00150 0.00000 0.00314 0.00285 1.88235 A44 1.11657 -0.00319 0.00000 -0.03530 -0.03610 1.08047 A45 1.11573 -0.00311 0.00000 -0.02621 -0.02714 1.08858 D1 -2.95452 -0.00035 0.00000 0.05021 0.05102 -2.90350 D2 0.61685 -0.00074 0.00000 -0.04850 -0.04877 0.56808 D3 -1.58878 -0.00295 0.00000 0.01817 0.01802 -1.57075 D4 -0.00155 0.00084 0.00000 0.17181 0.17318 0.17163 D5 -2.71336 0.00045 0.00000 0.07310 0.07339 -2.63997 D6 1.36420 -0.00177 0.00000 0.13977 0.14018 1.50438 D7 0.00023 -0.00002 0.00000 0.00026 0.00017 0.00040 D8 2.95384 0.00149 0.00000 0.12557 0.12433 3.07817 D9 -2.95343 -0.00150 0.00000 -0.12427 -0.12273 -3.07615 D10 0.00019 0.00002 0.00000 0.00105 0.00143 0.00162 D11 -0.59079 0.00053 0.00000 0.04577 0.04604 -0.54475 D12 -2.75523 0.00098 0.00000 0.04786 0.04784 -2.70739 D13 1.51369 0.00091 0.00000 0.05350 0.05349 1.56718 D14 2.96709 -0.00071 0.00000 -0.05763 -0.05676 2.91034 D15 0.80266 -0.00025 0.00000 -0.05554 -0.05496 0.74770 D16 -1.21161 -0.00033 0.00000 -0.04991 -0.04931 -1.26092 D17 1.26475 -0.00156 0.00000 0.01309 0.01309 1.27784 D18 -0.89968 -0.00111 0.00000 0.01518 0.01488 -0.88480 D19 -2.91396 -0.00119 0.00000 0.02081 0.02054 -2.89342 D20 1.96882 -0.00214 0.00000 0.01162 0.01207 1.98089 D21 -2.20797 0.00015 0.00000 0.04312 0.04264 -2.16533 D22 -0.17990 -0.00195 0.00000 0.01092 0.01101 -0.16889 D23 2.95083 0.00053 0.00000 -0.04857 -0.04926 2.90156 D24 -0.00207 -0.00071 0.00000 -0.17229 -0.17318 -0.17526 D25 -0.61615 0.00071 0.00000 0.04698 0.04728 -0.56887 D26 2.71414 -0.00053 0.00000 -0.07674 -0.07664 2.63750 D27 1.58885 0.00300 0.00000 -0.01314 -0.01316 1.57569 D28 -1.36405 0.00175 0.00000 -0.13685 -0.13708 -1.50113 D29 2.75310 -0.00085 0.00000 -0.04698 -0.04695 2.70615 D30 -1.51616 -0.00076 0.00000 -0.05203 -0.05199 -1.56815 D31 0.58816 -0.00027 0.00000 -0.04370 -0.04386 0.54430 D32 -0.80026 0.00007 0.00000 0.05192 0.05156 -0.74870 D33 1.21367 0.00015 0.00000 0.04687 0.04652 1.26019 D34 -2.96520 0.00065 0.00000 0.05521 0.05465 -2.91055 D35 0.89575 0.00096 0.00000 -0.01354 -0.01337 0.88238 D36 2.90968 0.00105 0.00000 -0.01859 -0.01841 2.89127 D37 -1.26919 0.00154 0.00000 -0.01025 -0.01028 -1.27947 D38 -1.96589 0.00171 0.00000 -0.02013 -0.02075 -1.98664 D39 2.20904 -0.00018 0.00000 -0.04992 -0.04959 2.15945 D40 0.18332 0.00185 0.00000 -0.02219 -0.02232 0.16100 D41 0.00126 -0.00003 0.00000 -0.00240 -0.00238 -0.00112 D42 2.16719 -0.00013 0.00000 -0.00225 -0.00210 2.16509 D43 -2.08714 -0.00013 0.00000 -0.00788 -0.00776 -2.09490 D44 -2.16348 -0.00003 0.00000 -0.00227 -0.00237 -2.16585 D45 0.00245 -0.00012 0.00000 -0.00212 -0.00209 0.00037 D46 2.03131 -0.00012 0.00000 -0.00775 -0.00775 2.02356 D47 2.09129 0.00009 0.00000 0.00425 0.00415 2.09544 D48 -2.02596 0.00000 0.00000 0.00439 0.00443 -2.02153 D49 0.00290 -0.00001 0.00000 -0.00124 -0.00123 0.00167 D50 -0.03740 0.00061 0.00000 0.01322 0.01314 -0.02426 D51 -2.63420 -0.00130 0.00000 0.08762 0.08765 -2.54655 D52 3.08392 0.00080 0.00000 0.02578 0.02580 3.10972 D53 0.48712 -0.00111 0.00000 0.10018 0.10031 0.58743 D54 0.06257 -0.00114 0.00000 -0.02369 -0.02368 0.03889 D55 -3.06296 -0.00129 0.00000 -0.03409 -0.03388 -3.09684 D56 -0.00177 0.00043 0.00000 0.00249 0.00246 0.00069 D57 -2.56633 -0.00142 0.00000 0.06677 0.06587 -2.50046 D58 2.56629 0.00176 0.00000 -0.06306 -0.06230 2.50399 D59 0.00173 -0.00009 0.00000 0.00122 0.00111 0.00284 D60 -1.85899 0.00485 0.00000 -0.05296 -0.05265 -1.91165 D61 1.92612 0.00307 0.00000 0.02033 0.01912 1.94524 D62 0.04054 -0.00088 0.00000 -0.01708 -0.01710 0.02343 D63 -3.07858 -0.00120 0.00000 -0.03077 -0.03070 -3.10929 D64 2.63407 0.00147 0.00000 -0.09047 -0.09065 2.54342 D65 -0.48505 0.00115 0.00000 -0.10416 -0.10425 -0.58930 D66 -1.93181 -0.00316 0.00000 -0.02487 -0.02384 -1.95564 D67 1.85634 -0.00490 0.00000 0.04929 0.04906 1.90541 D68 -0.06387 0.00113 0.00000 0.02521 0.02523 -0.03864 D69 3.05947 0.00147 0.00000 0.03628 0.03626 3.09573 Item Value Threshold Converged? Maximum Force 0.114520 0.000450 NO RMS Force 0.013757 0.000300 NO Maximum Displacement 0.172568 0.001800 NO RMS Displacement 0.039763 0.001200 NO Predicted change in Energy=-2.698207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981935 -1.337330 -0.215962 2 6 0 -1.692373 -1.573553 0.262359 3 6 0 -2.609396 0.985150 0.263388 4 6 0 -3.453502 -0.023801 -0.215480 5 1 0 -3.599075 -2.139629 -0.642917 6 1 0 -4.440170 0.206863 -0.639716 7 1 0 -2.834523 2.047481 0.082459 8 1 0 -1.186575 -2.535447 0.084395 9 6 0 -1.642922 0.697091 1.356883 10 1 0 -0.778601 1.413761 1.309849 11 1 0 -2.163398 0.903124 2.334170 12 6 0 -1.129066 -0.734985 1.355643 13 1 0 -0.006196 -0.737601 1.308355 14 1 0 -1.400574 -1.227494 2.331523 15 6 0 0.028030 1.713413 -0.898856 16 6 0 -1.102805 0.842162 -1.329688 17 6 0 -0.624737 -0.486694 -1.323734 18 6 0 0.798985 -0.429046 -0.888169 19 8 0 1.150084 0.898939 -0.611549 20 1 0 -1.807672 1.203609 -2.082973 21 1 0 -0.933349 -1.220430 -2.073665 22 8 0 0.203923 2.921787 -0.749130 23 8 0 1.669094 -1.274391 -0.743658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395551 0.000000 3 C 2.400515 2.718067 0.000000 4 C 1.395612 2.394083 1.399932 0.000000 5 H 1.098561 2.185287 3.400749 2.163474 0.000000 6 H 2.165767 3.396175 2.184733 1.098497 2.492685 7 H 3.401136 3.801152 1.100893 2.182226 4.317707 8 H 2.179224 1.101247 3.801455 3.396652 2.550649 9 C 2.899253 2.521161 1.487542 2.504039 3.984058 10 H 3.840739 3.294883 2.151883 3.398280 4.939124 11 H 3.491820 3.263157 2.119854 3.004043 4.492501 12 C 2.503176 1.488550 2.518584 2.894342 3.473933 13 H 3.396799 2.153165 3.291881 3.836079 4.322260 14 H 3.000409 2.118099 3.261017 3.485774 3.809553 15 C 4.339731 3.887461 2.972741 3.950440 5.297861 16 C 3.085725 2.952606 2.197305 2.741738 3.948936 17 C 2.739913 2.199273 2.936691 3.073176 3.470215 18 C 3.946163 2.973295 3.865630 4.324394 4.725376 19 O 4.714973 3.867363 3.860911 4.711828 5.638119 20 H 3.364668 3.636826 2.489155 2.775396 4.057108 21 H 2.767929 2.481496 3.624297 3.352005 3.161971 22 O 5.345469 4.982683 3.562376 4.726312 6.331825 23 O 4.681293 3.521510 4.942180 5.299428 5.339700 6 7 8 9 10 6 H 0.000000 7 H 2.547059 0.000000 8 H 4.316304 4.870212 0.000000 9 C 3.471502 2.206268 3.503824 0.000000 10 H 4.320242 2.476873 4.155048 1.123778 0.000000 11 H 3.809523 2.613458 4.223677 1.126248 1.796565 12 C 3.978938 3.503099 2.204777 1.521478 2.177621 13 H 4.934280 4.154388 2.474596 2.177055 2.285819 14 H 4.486066 4.223738 2.608855 2.170873 2.899465 15 C 4.722462 3.044468 4.527125 2.985522 2.370405 16 C 3.466650 2.538857 3.662635 2.744163 2.720108 17 C 3.937821 3.644527 2.548701 3.102218 3.251332 18 C 5.283451 4.503075 3.053729 3.503049 3.273530 19 O 5.633000 4.204508 4.211807 3.422915 2.770675 20 H 3.163311 2.540794 4.366209 3.480849 3.551674 21 H 4.048600 4.352306 2.539806 3.993624 4.290812 22 O 5.380556 3.269267 5.692948 3.577065 2.734756 23 O 6.287132 5.656843 3.229672 4.389586 4.175436 11 12 13 14 15 11 H 0.000000 12 C 2.170429 0.000000 13 H 2.897895 1.123868 0.000000 14 H 2.263061 1.126332 1.797543 0.000000 15 C 3.988907 3.523676 3.298548 4.596215 0.000000 16 C 3.814764 3.114336 3.264579 4.216232 1.491135 17 C 4.204680 2.737710 2.715408 3.809412 2.333902 18 C 4.575354 2.974168 2.359712 3.980201 2.276975 19 O 4.433559 3.425504 2.775117 4.437257 1.415952 20 H 4.441619 4.005338 4.302873 5.056063 2.243175 21 H 5.044949 3.469022 3.539886 4.429902 3.303310 22 O 4.380177 4.424807 4.203393 5.411227 1.230253 23 O 5.376114 3.539452 2.702869 4.345320 3.412353 16 17 18 19 20 16 C 0.000000 17 C 1.412248 0.000000 18 C 2.329746 1.489975 0.000000 19 O 2.365260 2.361604 1.401189 0.000000 20 H 1.093123 2.198387 3.299663 3.317564 0.000000 21 H 2.199205 1.093620 2.243361 3.312129 2.576915 22 O 2.523772 3.554517 3.406099 2.237423 2.962733 23 O 3.536475 2.493715 1.221713 2.238344 4.474611 21 22 23 21 H 0.000000 22 O 4.495079 0.000000 23 O 2.923104 4.444622 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.425610 0.669918 -0.652016 2 6 0 1.479119 1.342728 0.121963 3 6 0 1.438296 -1.375029 0.126363 4 6 0 2.405365 -0.725546 -0.650012 5 1 0 3.133152 1.205514 -1.299594 6 1 0 3.096457 -1.286893 -1.293423 7 1 0 1.231033 -2.448182 -0.005357 8 1 0 1.300296 2.421537 -0.008184 9 6 0 0.970830 -0.769050 1.401920 10 1 0 -0.061743 -1.136208 1.650649 11 1 0 1.640753 -1.147744 2.224251 12 6 0 0.992946 0.752264 1.398979 13 1 0 -0.028827 1.149371 1.646703 14 1 0 1.674946 1.115051 2.218665 15 6 0 -1.502331 -1.126724 -0.231752 16 6 0 -0.310706 -0.707046 -1.023828 17 6 0 -0.289333 0.705033 -1.019407 18 6 0 -1.467737 1.149973 -0.223531 19 8 0 -2.155718 0.029188 0.260052 20 1 0 -0.008684 -1.290840 -1.897261 21 1 0 0.027847 1.285806 -1.890099 22 8 0 -2.027610 -2.196702 0.072799 23 8 0 -1.923868 2.246696 0.062344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2456296 0.8321091 0.6391213 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4250798015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.000217 0.002924 0.015709 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.444665256735E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003705996 0.000607264 0.006041732 2 6 0.005887604 0.004424349 -0.008405236 3 6 0.004143423 -0.003193474 -0.010370388 4 6 0.004593523 0.006321603 0.007371555 5 1 0.002745427 -0.000816810 -0.003236220 6 1 0.001587070 0.001988981 -0.003358494 7 1 -0.002718188 -0.000082069 0.001727593 8 1 -0.001961638 -0.001480469 0.001444356 9 6 -0.001583273 -0.000448301 0.002713195 10 1 -0.000004018 0.000319450 0.000659061 11 1 -0.000393956 -0.000390954 0.000080901 12 6 -0.001724656 -0.001109050 0.002796505 13 1 0.000032704 -0.000435146 0.000806421 14 1 -0.000403190 0.000235060 0.000197589 15 6 0.002821546 0.017101004 0.008013968 16 6 0.000866885 -0.001553477 -0.006316242 17 6 -0.003108298 0.004119425 -0.007925550 18 6 -0.002428832 -0.009834324 0.003405429 19 8 -0.002178524 0.005692987 -0.001480005 20 1 -0.004432097 0.003541960 0.004360473 21 1 -0.001161172 -0.005103824 0.004483567 22 8 -0.004683078 -0.022478544 -0.003338203 23 8 0.000396740 0.002574358 0.000327991 ------------------------------------------------------------------- Cartesian Forces: Max 0.022478544 RMS 0.005106734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023154595 RMS 0.003134957 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19388 0.00068 0.00327 0.00341 0.00414 Eigenvalues --- 0.01084 0.01362 0.01606 0.01618 0.01751 Eigenvalues --- 0.01929 0.01930 0.02613 0.02987 0.03390 Eigenvalues --- 0.03410 0.03557 0.03614 0.03748 0.03812 Eigenvalues --- 0.04275 0.04512 0.04739 0.04749 0.05009 Eigenvalues --- 0.05412 0.05872 0.06127 0.06768 0.07125 Eigenvalues --- 0.07379 0.08978 0.09694 0.11692 0.12589 Eigenvalues --- 0.13590 0.14414 0.14862 0.21479 0.23446 Eigenvalues --- 0.25834 0.28620 0.28813 0.29599 0.31778 Eigenvalues --- 0.32178 0.32267 0.32547 0.32581 0.33508 Eigenvalues --- 0.34591 0.34859 0.36169 0.37069 0.37453 Eigenvalues --- 0.38940 0.42176 0.48666 0.51814 0.55294 Eigenvalues --- 0.71475 0.88649 1.11229 Eigenvectors required to have negative eigenvalues: A45 A44 R2 D61 R20 1 0.35516 0.34999 0.26352 -0.24902 -0.24823 R10 D66 R6 R1 R7 1 0.24333 0.24057 0.23580 -0.19547 -0.19328 RFO step: Lambda0=5.203403311D-04 Lambda=-8.66019657D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05390936 RMS(Int)= 0.00167849 Iteration 2 RMS(Cart)= 0.00215685 RMS(Int)= 0.00096650 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00096650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 -0.00613 0.00000 -0.01498 -0.01554 2.62167 R2 2.63732 0.00144 0.00000 0.02840 0.02732 2.66465 R3 2.07598 0.00031 0.00000 0.00172 0.00172 2.07770 R4 2.08105 0.00016 0.00000 0.00043 0.00043 2.08148 R5 2.81295 0.00064 0.00000 -0.00052 -0.00024 2.81271 R6 4.68935 -0.00291 0.00000 -0.02300 -0.02288 4.66646 R7 2.64549 -0.01056 0.00000 -0.02815 -0.02861 2.61688 R8 2.08039 0.00019 0.00000 0.00124 0.00124 2.08162 R9 2.81105 0.00144 0.00000 0.00311 0.00322 2.81426 R10 4.70382 -0.00352 0.00000 -0.03081 -0.03090 4.67292 R11 2.07586 0.00029 0.00000 0.00181 0.00181 2.07767 R12 2.12363 0.00017 0.00000 0.00039 0.00039 2.12403 R13 2.12830 0.00018 0.00000 -0.00015 -0.00015 2.12815 R14 2.87518 -0.00066 0.00000 0.00015 0.00064 2.87581 R15 2.12380 0.00000 0.00000 0.00020 0.00020 2.12400 R16 2.12846 0.00017 0.00000 -0.00023 -0.00023 2.12823 R17 2.81784 -0.00432 0.00000 -0.00297 -0.00255 2.81529 R18 2.67576 -0.00388 0.00000 -0.00335 -0.00453 2.67123 R19 2.32484 -0.02315 0.00000 -0.01845 -0.01845 2.30639 R20 2.66876 0.00342 0.00000 -0.02051 -0.01846 2.65030 R21 2.06570 -0.00113 0.00000 0.00138 0.00180 2.06750 R22 2.81564 -0.00044 0.00000 -0.00107 -0.00063 2.81501 R23 2.06664 -0.00238 0.00000 0.00070 0.00095 2.06759 R24 2.64786 0.00326 0.00000 0.01884 0.01767 2.66553 R25 2.30870 -0.00146 0.00000 -0.00138 -0.00138 2.30733 A1 2.06170 0.00064 0.00000 0.00237 0.00185 2.06356 A2 2.12786 -0.00243 0.00000 -0.01303 -0.01356 2.11430 A3 2.09172 0.00174 0.00000 0.00710 0.00644 2.09816 A4 2.11399 0.00012 0.00000 -0.00108 -0.00193 2.11206 A5 2.10141 -0.00031 0.00000 -0.01015 -0.00895 2.09246 A6 1.50665 -0.00545 0.00000 -0.05301 -0.05234 1.45431 A7 2.02299 -0.00025 0.00000 0.00409 0.00346 2.02645 A8 1.40167 -0.00044 0.00000 0.00350 0.00337 1.40504 A9 2.08920 0.00777 0.00000 0.07678 0.07563 2.16482 A10 2.11291 -0.00045 0.00000 0.00176 0.00088 2.11379 A11 2.09860 0.00067 0.00000 -0.00647 -0.00518 2.09342 A12 1.50577 -0.00539 0.00000 -0.05569 -0.05510 1.45067 A13 2.02700 -0.00065 0.00000 -0.00181 -0.00239 2.02460 A14 1.39617 0.00008 0.00000 0.01030 0.01045 1.40662 A15 2.09516 0.00689 0.00000 0.07152 0.07019 2.16535 A16 2.06543 0.00005 0.00000 -0.00254 -0.00294 2.06249 A17 2.09554 0.00160 0.00000 0.00159 0.00095 2.09649 A18 2.12040 -0.00171 0.00000 -0.00248 -0.00309 2.11730 A19 1.92351 0.00069 0.00000 -0.00121 -0.00090 1.92261 A20 1.87779 -0.00024 0.00000 -0.00459 -0.00434 1.87345 A21 1.98351 -0.00055 0.00000 0.00314 0.00222 1.98574 A22 1.84948 -0.00013 0.00000 0.00341 0.00327 1.85275 A23 1.91821 -0.00045 0.00000 -0.00019 -0.00009 1.91812 A24 1.90601 0.00071 0.00000 -0.00060 -0.00015 1.90586 A25 1.98563 -0.00140 0.00000 -0.00067 -0.00141 1.98422 A26 1.92397 0.00057 0.00000 -0.00039 -0.00016 1.92381 A27 1.87423 0.00052 0.00000 -0.00137 -0.00115 1.87309 A28 1.91735 0.00019 0.00000 0.00093 0.00103 1.91838 A29 1.90652 0.00056 0.00000 -0.00043 -0.00009 1.90643 A30 1.85072 -0.00035 0.00000 0.00207 0.00196 1.85268 A31 1.90022 0.00182 0.00000 -0.00413 -0.00308 1.89714 A32 2.37098 -0.00265 0.00000 -0.01116 -0.01171 2.35927 A33 2.01196 0.00082 0.00000 0.01536 0.01480 2.02676 A34 1.86695 -0.00037 0.00000 0.00603 0.00506 1.87201 A35 2.08854 0.00083 0.00000 0.04446 0.03893 2.12747 A36 2.13213 0.00102 0.00000 0.02735 0.02563 2.15776 A37 1.86324 -0.00015 0.00000 0.00862 0.00770 1.87094 A38 2.13281 0.00095 0.00000 0.02774 0.02587 2.15867 A39 2.08986 0.00077 0.00000 0.04181 0.03638 2.12624 A40 1.91114 -0.00200 0.00000 -0.01274 -0.01167 1.89947 A41 2.33000 0.00351 0.00000 0.02310 0.02253 2.35253 A42 2.04202 -0.00151 0.00000 -0.01027 -0.01084 2.03118 A43 1.88235 0.00074 0.00000 0.00342 0.00278 1.88514 A44 1.08047 -0.00481 0.00000 0.02496 0.02402 1.10450 A45 1.08858 -0.00562 0.00000 0.01840 0.01744 1.10603 D1 -2.90350 -0.00036 0.00000 -0.01055 -0.01036 -2.91386 D2 0.56808 0.00125 0.00000 0.01424 0.01437 0.58245 D3 -1.57075 -0.00438 0.00000 -0.03992 -0.03966 -1.61041 D4 0.17163 -0.00119 0.00000 -0.07232 -0.07204 0.09959 D5 -2.63997 0.00043 0.00000 -0.04754 -0.04731 -2.68729 D6 1.50438 -0.00521 0.00000 -0.10170 -0.10134 1.40304 D7 0.00040 -0.00007 0.00000 -0.00070 -0.00078 -0.00038 D8 3.07817 -0.00104 0.00000 -0.06084 -0.06123 3.01694 D9 -3.07615 0.00090 0.00000 0.06054 0.06110 -3.01505 D10 0.00162 -0.00006 0.00000 0.00040 0.00065 0.00226 D11 -0.54475 -0.00056 0.00000 -0.01300 -0.01301 -0.55776 D12 -2.70739 -0.00022 0.00000 -0.01343 -0.01320 -2.72060 D13 1.56718 -0.00038 0.00000 -0.01492 -0.01481 1.55237 D14 2.91034 0.00090 0.00000 0.01132 0.01139 2.92172 D15 0.74770 0.00125 0.00000 0.01089 0.01119 0.75889 D16 -1.26092 0.00108 0.00000 0.00939 0.00958 -1.25134 D17 1.27784 -0.00245 0.00000 -0.03564 -0.03638 1.24146 D18 -0.88480 -0.00210 0.00000 -0.03607 -0.03657 -0.92137 D19 -2.89342 -0.00227 0.00000 -0.03757 -0.03818 -2.93160 D20 1.98089 -0.00350 0.00000 -0.02012 -0.01934 1.96155 D21 -2.16533 -0.00196 0.00000 -0.00899 -0.00849 -2.17382 D22 -0.16889 -0.00194 0.00000 0.00311 0.00527 -0.16362 D23 2.90156 0.00058 0.00000 0.01126 0.01104 2.91260 D24 -0.17526 0.00144 0.00000 0.07214 0.07210 -0.10316 D25 -0.56887 -0.00110 0.00000 -0.01237 -0.01246 -0.58133 D26 2.63750 -0.00025 0.00000 0.04851 0.04860 2.68609 D27 1.57569 0.00383 0.00000 0.03489 0.03446 1.61014 D28 -1.50113 0.00468 0.00000 0.09577 0.09552 -1.40562 D29 2.70615 0.00046 0.00000 0.01408 0.01382 2.71998 D30 -1.56815 0.00054 0.00000 0.01494 0.01483 -1.55332 D31 0.54430 0.00092 0.00000 0.01295 0.01300 0.55730 D32 -0.74870 -0.00112 0.00000 -0.00772 -0.00788 -0.75658 D33 1.26019 -0.00104 0.00000 -0.00685 -0.00687 1.25331 D34 -2.91055 -0.00066 0.00000 -0.00885 -0.00871 -2.91925 D35 0.88238 0.00221 0.00000 0.04191 0.04235 0.92473 D36 2.89127 0.00229 0.00000 0.04278 0.04336 2.93462 D37 -1.27947 0.00267 0.00000 0.04079 0.04153 -1.23794 D38 -1.98664 0.00301 0.00000 0.01831 0.01728 -1.96936 D39 2.15945 0.00214 0.00000 0.00449 0.00416 2.16361 D40 0.16100 0.00238 0.00000 -0.00412 -0.00648 0.15452 D41 -0.00112 0.00032 0.00000 0.00192 0.00193 0.00080 D42 2.16509 0.00019 0.00000 0.00164 0.00148 2.16658 D43 -2.09490 0.00019 0.00000 0.00441 0.00437 -2.09053 D44 -2.16585 0.00017 0.00000 0.00136 0.00155 -2.16430 D45 0.00037 0.00003 0.00000 0.00108 0.00111 0.00147 D46 2.02356 0.00003 0.00000 0.00385 0.00400 2.02756 D47 2.09544 0.00016 0.00000 -0.00230 -0.00225 2.09319 D48 -2.02153 0.00002 0.00000 -0.00258 -0.00270 -2.02422 D49 0.00167 0.00002 0.00000 0.00020 0.00020 0.00186 D50 -0.02426 0.00069 0.00000 0.01701 0.01728 -0.00699 D51 -2.54655 -0.00167 0.00000 -0.09837 -0.09960 -2.64615 D52 3.10972 0.00070 0.00000 0.03020 0.03066 3.14038 D53 0.58743 -0.00167 0.00000 -0.08518 -0.08621 0.50122 D54 0.03889 -0.00108 0.00000 -0.02697 -0.02735 0.01154 D55 -3.09684 -0.00106 0.00000 -0.03702 -0.03774 -3.13458 D56 0.00069 -0.00007 0.00000 -0.00090 -0.00086 -0.00017 D57 -2.50046 -0.00252 0.00000 -0.12587 -0.12497 -2.62543 D58 2.50399 0.00227 0.00000 0.12521 0.12415 2.62814 D59 0.00284 -0.00018 0.00000 0.00023 0.00004 0.00288 D60 -1.91165 0.00662 0.00000 0.12448 0.12614 -1.78551 D61 1.94524 0.00439 0.00000 -0.00280 -0.00401 1.94123 D62 0.02343 -0.00068 0.00000 -0.01598 -0.01614 0.00729 D63 -3.10929 -0.00066 0.00000 -0.02898 -0.02955 -3.13884 D64 2.54342 0.00178 0.00000 0.09955 0.10082 2.64424 D65 -0.58930 0.00180 0.00000 0.08655 0.08741 -0.50189 D66 -1.95564 -0.00353 0.00000 0.01133 0.01225 -1.94340 D67 1.90541 -0.00598 0.00000 -0.11694 -0.11877 1.78664 D68 -0.03864 0.00111 0.00000 0.02667 0.02698 -0.01166 D69 3.09573 0.00113 0.00000 0.03745 0.03780 3.13353 Item Value Threshold Converged? Maximum Force 0.023155 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.183846 0.001800 NO RMS Displacement 0.054736 0.001200 NO Predicted change in Energy=-4.865533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.920993 -1.315476 -0.221239 2 6 0 -1.644770 -1.555229 0.267078 3 6 0 -2.564933 1.004557 0.269058 4 6 0 -3.397209 0.011744 -0.220111 5 1 0 -3.502027 -2.111396 -0.708830 6 1 0 -4.353212 0.255297 -0.705434 7 1 0 -2.789781 2.069735 0.100999 8 1 0 -1.144254 -2.521535 0.096844 9 6 0 -1.624660 0.703801 1.384082 10 1 0 -0.759468 1.421041 1.365267 11 1 0 -2.173246 0.899803 2.347872 12 6 0 -1.110290 -0.728449 1.383399 13 1 0 0.013542 -0.731636 1.365799 14 1 0 -1.409951 -1.230660 2.345865 15 6 0 -0.030457 1.689485 -0.900820 16 6 0 -1.132273 0.821077 -1.402150 17 6 0 -0.656220 -0.498132 -1.399742 18 6 0 0.745493 -0.459614 -0.897004 19 8 0 1.085120 0.876197 -0.597192 20 1 0 -1.887478 1.191459 -2.101781 21 1 0 -0.997571 -1.267685 -2.098576 22 8 0 0.106636 2.885837 -0.701979 23 8 0 1.611249 -1.297241 -0.697879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387328 0.000000 3 C 2.397858 2.720148 0.000000 4 C 1.410070 2.400791 1.384792 0.000000 5 H 1.099469 2.170511 3.397583 2.181182 0.000000 6 H 2.180143 3.399917 2.170015 1.099453 2.515107 7 H 3.403044 3.805127 1.101546 2.169656 4.317982 8 H 2.170841 1.101473 3.805431 3.404962 2.525156 9 C 2.887043 2.520182 1.489244 2.488837 3.978708 10 H 3.831151 3.293624 2.152867 3.384852 4.929667 11 H 3.473747 3.261314 2.117985 2.980147 4.491815 12 C 2.489600 1.488424 2.522113 2.889486 3.465598 13 H 3.386894 2.153019 3.296322 3.834181 4.308949 14 H 2.980011 2.117035 3.262408 3.475198 3.805737 15 C 4.224550 3.807645 2.874250 3.822722 5.151248 16 C 3.026372 2.948865 2.208872 2.679957 3.833513 17 C 2.680693 2.207481 2.947228 3.027296 3.343440 18 C 3.825216 2.875555 3.802948 4.224019 4.561273 19 O 4.581889 3.756473 3.753632 4.580474 5.475407 20 H 3.299897 3.635202 2.472804 2.685461 3.931403 21 H 2.688165 2.469386 3.636675 3.305122 2.985890 22 O 5.200835 4.871300 3.408726 4.557361 6.163995 23 O 4.557272 3.405783 4.865567 5.198688 5.177698 6 7 8 9 10 6 H 0.000000 7 H 2.527219 0.000000 8 H 4.318779 4.877246 0.000000 9 C 3.465866 2.206713 3.505790 0.000000 10 H 4.308336 2.478174 4.159431 1.123986 0.000000 11 H 3.806615 2.607162 4.222737 1.126168 1.798880 12 C 3.980895 3.506433 2.207155 1.521814 2.178007 13 H 4.932807 4.160050 2.480822 2.178192 2.287261 14 H 4.492358 4.223264 2.606731 2.171006 2.901072 15 C 4.558649 2.960085 4.468620 2.955306 2.395552 16 C 3.343645 2.562408 3.663356 2.831835 2.856140 17 C 3.836335 3.660362 2.563611 3.183111 3.367367 18 C 5.152144 4.460019 2.968231 3.489199 3.304488 19 O 5.474731 4.114226 4.122666 3.361261 2.747836 20 H 2.984297 2.537274 4.378659 3.529607 3.653154 21 H 3.939625 4.380470 2.532493 4.050791 4.391373 22 O 5.177837 3.114487 5.607363 3.479989 2.677549 23 O 6.163215 5.598553 3.118217 4.337031 4.155229 11 12 13 14 15 11 H 0.000000 12 C 2.170551 0.000000 13 H 2.899673 1.123974 0.000000 14 H 2.263073 1.126212 1.798857 0.000000 15 C 3.971037 3.497156 3.316824 4.579433 0.000000 16 C 3.892619 3.187601 3.374219 4.281862 1.489787 17 C 4.277874 2.829328 2.855052 3.890280 2.329415 18 C 4.571244 2.952362 2.393747 3.969464 2.284893 19 O 4.392141 3.364142 2.754403 4.396112 1.413555 20 H 4.468349 4.054202 4.397304 5.086870 2.266907 21 H 5.084400 3.525285 3.648506 4.463685 3.333885 22 O 4.294622 4.346582 4.167791 5.341810 1.220488 23 O 5.331604 3.473041 2.670457 4.289109 3.414222 16 17 18 19 20 16 C 0.000000 17 C 1.402479 0.000000 18 C 2.328379 1.489640 0.000000 19 O 2.359625 2.359053 1.410540 0.000000 20 H 1.094075 2.205351 3.333176 3.346568 0.000000 21 H 2.205920 1.094121 2.266060 3.344845 2.615212 22 O 2.507662 3.538372 3.411483 2.237648 2.967635 23 O 3.536974 2.504516 1.220985 2.238478 4.517262 21 22 23 21 H 0.000000 22 O 4.519017 0.000000 23 O 2.961211 4.445450 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335587 0.697065 -0.656119 2 6 0 1.403322 1.358439 0.130103 3 6 0 1.396620 -1.361691 0.137346 4 6 0 2.331350 -0.712992 -0.652032 5 1 0 2.980060 1.246416 -1.357333 6 1 0 2.974700 -1.268672 -1.349253 7 1 0 1.203241 -2.439852 0.020823 8 1 0 1.219498 2.437344 0.005943 9 6 0 0.965783 -0.756902 1.428259 10 1 0 -0.053494 -1.135904 1.712474 11 1 0 1.670998 -1.127245 2.224356 12 6 0 0.970085 0.764902 1.424485 13 1 0 -0.046500 1.151343 1.708272 14 1 0 1.678763 1.135804 2.217303 15 6 0 -1.444565 -1.142030 -0.237795 16 6 0 -0.311087 -0.702255 -1.098777 17 6 0 -0.308312 0.700221 -1.098731 18 6 0 -1.440453 1.142859 -0.237711 19 8 0 -2.097383 0.003438 0.271981 20 1 0 0.048758 -1.308878 -1.935150 21 1 0 0.051319 1.306333 -1.935628 22 8 0 -1.902247 -2.219584 0.107165 23 8 0 -1.890036 2.225847 0.102608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216339 0.8683150 0.6660304 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5202737437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000157 -0.002547 -0.006184 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497704695712E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076514 0.004157454 0.002074812 2 6 -0.003195855 -0.001043143 0.001304555 3 6 -0.001262122 0.000915960 0.002630258 4 6 0.001270757 -0.005644006 0.001408211 5 1 0.000947747 0.000951674 -0.001802957 6 1 0.001340408 0.000042822 -0.001897096 7 1 -0.001073958 0.000126623 0.000891883 8 1 -0.000670313 -0.000688906 0.000854356 9 6 0.000683506 0.000542235 -0.000234635 10 1 0.000104888 0.000127474 0.000373186 11 1 -0.000281147 -0.000160874 -0.000146744 12 6 0.000740496 0.000264471 -0.000078135 13 1 0.000151244 -0.000059405 0.000369612 14 1 -0.000298122 0.000020502 -0.000086302 15 6 -0.000778463 -0.001879848 0.002122557 16 6 0.004589279 -0.002270887 -0.007671052 17 6 0.001770263 0.004978156 -0.007910162 18 6 -0.001490990 -0.001155589 0.001859928 19 8 -0.001671184 0.000382696 -0.001061035 20 1 -0.001025590 0.003083789 0.004323648 21 1 0.001067629 -0.002933944 0.004281295 22 8 0.000086501 -0.001739791 -0.000872415 23 8 -0.000928459 0.001982537 -0.000733767 ------------------------------------------------------------------- Cartesian Forces: Max 0.007910162 RMS 0.002275270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005015634 RMS 0.001379672 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20472 0.00068 0.00329 0.00366 0.00442 Eigenvalues --- 0.01085 0.01247 0.01608 0.01632 0.01805 Eigenvalues --- 0.01934 0.02321 0.02670 0.02953 0.03217 Eigenvalues --- 0.03454 0.03623 0.03678 0.03781 0.03823 Eigenvalues --- 0.04304 0.04684 0.04739 0.04803 0.05121 Eigenvalues --- 0.05204 0.06076 0.06593 0.06890 0.07129 Eigenvalues --- 0.07384 0.09053 0.09676 0.11687 0.12600 Eigenvalues --- 0.13702 0.14426 0.14943 0.21731 0.23540 Eigenvalues --- 0.25934 0.28666 0.28830 0.29630 0.31780 Eigenvalues --- 0.32179 0.32268 0.32543 0.32583 0.33511 Eigenvalues --- 0.34814 0.34852 0.36348 0.36947 0.37497 Eigenvalues --- 0.38956 0.42211 0.48717 0.51827 0.55303 Eigenvalues --- 0.71522 0.88288 1.11380 Eigenvectors required to have negative eigenvalues: A45 A44 R10 D61 R2 1 -0.35165 -0.34695 -0.25670 0.25110 -0.24971 R6 D66 R20 R1 R7 1 -0.24942 -0.24509 0.24405 0.19403 0.18640 RFO step: Lambda0=2.556807967D-04 Lambda=-3.69660218D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04764250 RMS(Int)= 0.00181303 Iteration 2 RMS(Cart)= 0.00294370 RMS(Int)= 0.00076104 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00076103 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62167 -0.00180 0.00000 0.01377 0.01414 2.63581 R2 2.66465 -0.00398 0.00000 -0.06611 -0.06568 2.59896 R3 2.07770 -0.00039 0.00000 -0.00031 -0.00031 2.07738 R4 2.08148 0.00017 0.00000 0.00086 0.00086 2.08234 R5 2.81271 0.00081 0.00000 0.00114 0.00091 2.81362 R6 4.66646 0.00294 0.00000 -0.10687 -0.10710 4.55937 R7 2.61688 0.00064 0.00000 0.04601 0.04605 2.66292 R8 2.08162 0.00021 0.00000 -0.00001 -0.00001 2.08161 R9 2.81426 0.00013 0.00000 -0.00774 -0.00776 2.80651 R10 4.67292 0.00294 0.00000 -0.08866 -0.08842 4.58450 R11 2.07767 -0.00032 0.00000 -0.00045 -0.00045 2.07722 R12 2.12403 0.00016 0.00000 0.00021 0.00021 2.12424 R13 2.12815 -0.00002 0.00000 0.00084 0.00084 2.12899 R14 2.87581 0.00030 0.00000 -0.00107 -0.00137 2.87444 R15 2.12400 0.00015 0.00000 0.00025 0.00025 2.12425 R16 2.12823 0.00000 0.00000 0.00064 0.00064 2.12887 R17 2.81529 -0.00251 0.00000 -0.00189 -0.00189 2.81340 R18 2.67123 -0.00285 0.00000 -0.01254 -0.01270 2.65853 R19 2.30639 -0.00184 0.00000 0.00887 0.00887 2.31526 R20 2.65030 -0.00133 0.00000 0.01393 0.01397 2.66427 R21 2.06750 -0.00266 0.00000 -0.00762 -0.00787 2.05963 R22 2.81501 -0.00190 0.00000 -0.00295 -0.00285 2.81216 R23 2.06759 -0.00258 0.00000 -0.00569 -0.00558 2.06201 R24 2.66553 -0.00175 0.00000 0.00057 0.00047 2.66600 R25 2.30733 -0.00214 0.00000 0.01146 0.01146 2.31878 A1 2.06356 0.00085 0.00000 -0.00123 -0.00129 2.06227 A2 2.11430 -0.00027 0.00000 -0.00181 -0.00207 2.11223 A3 2.09816 -0.00061 0.00000 -0.00094 -0.00122 2.09694 A4 2.11206 0.00028 0.00000 -0.00017 -0.00036 2.11171 A5 2.09246 -0.00006 0.00000 0.00015 0.00021 2.09267 A6 1.45431 -0.00164 0.00000 -0.01474 -0.01507 1.43924 A7 2.02645 -0.00021 0.00000 -0.01126 -0.01165 2.01480 A8 1.40504 -0.00017 0.00000 -0.00808 -0.00734 1.39770 A9 2.16482 0.00204 0.00000 0.05716 0.05656 2.22138 A10 2.11379 0.00052 0.00000 -0.00853 -0.00845 2.10533 A11 2.09342 -0.00035 0.00000 -0.00788 -0.00761 2.08581 A12 1.45067 -0.00180 0.00000 -0.03582 -0.03573 1.41494 A13 2.02460 -0.00014 0.00000 0.00242 0.00108 2.02568 A14 1.40662 -0.00014 0.00000 0.00115 0.00077 1.40739 A15 2.16535 0.00225 0.00000 0.07599 0.07604 2.24139 A16 2.06249 0.00075 0.00000 0.00766 0.00721 2.06971 A17 2.09649 -0.00042 0.00000 0.01669 0.01644 2.11293 A18 2.11730 -0.00036 0.00000 -0.02880 -0.02886 2.08845 A19 1.92261 0.00037 0.00000 0.00605 0.00608 1.92869 A20 1.87345 -0.00006 0.00000 -0.00379 -0.00395 1.86950 A21 1.98574 -0.00049 0.00000 -0.00752 -0.00739 1.97834 A22 1.85275 -0.00007 0.00000 0.00259 0.00263 1.85538 A23 1.91812 0.00038 0.00000 0.00643 0.00622 1.92435 A24 1.90586 -0.00012 0.00000 -0.00345 -0.00337 1.90249 A25 1.98422 -0.00010 0.00000 0.00002 -0.00006 1.98415 A26 1.92381 0.00032 0.00000 -0.00046 -0.00049 1.92332 A27 1.87309 -0.00021 0.00000 -0.00319 -0.00314 1.86995 A28 1.91838 0.00017 0.00000 0.00668 0.00651 1.92489 A29 1.90643 -0.00018 0.00000 -0.00709 -0.00687 1.89956 A30 1.85268 -0.00002 0.00000 0.00394 0.00394 1.85662 A31 1.89714 0.00078 0.00000 0.00913 0.00905 1.90619 A32 2.35927 -0.00029 0.00000 -0.00967 -0.00966 2.34961 A33 2.02676 -0.00049 0.00000 0.00049 0.00052 2.02728 A34 1.87201 -0.00029 0.00000 -0.00675 -0.00664 1.86537 A35 2.12747 -0.00154 0.00000 -0.03965 -0.04091 2.08656 A36 2.15776 0.00285 0.00000 0.08325 0.08213 2.23989 A37 1.87094 -0.00035 0.00000 -0.00310 -0.00343 1.86751 A38 2.15867 0.00303 0.00000 0.08529 0.08444 2.24312 A39 2.12624 -0.00163 0.00000 -0.03950 -0.04154 2.08470 A40 1.89947 0.00026 0.00000 0.00382 0.00389 1.90336 A41 2.35253 0.00058 0.00000 0.00316 0.00310 2.35563 A42 2.03118 -0.00084 0.00000 -0.00702 -0.00707 2.02411 A43 1.88514 -0.00039 0.00000 -0.00273 -0.00294 1.88220 A44 1.10450 0.00498 0.00000 0.02627 0.02547 1.12996 A45 1.10603 0.00502 0.00000 0.04754 0.04547 1.15150 D1 -2.91386 -0.00053 0.00000 -0.03219 -0.03210 -2.94596 D2 0.58245 -0.00052 0.00000 0.00704 0.00698 0.58943 D3 -1.61041 -0.00189 0.00000 -0.05150 -0.05077 -1.66119 D4 0.09959 -0.00078 0.00000 -0.06770 -0.06783 0.03176 D5 -2.68729 -0.00077 0.00000 -0.02847 -0.02875 -2.71604 D6 1.40304 -0.00214 0.00000 -0.08701 -0.08650 1.31653 D7 -0.00038 0.00003 0.00000 0.00278 0.00298 0.00261 D8 3.01694 -0.00030 0.00000 -0.03926 -0.03986 2.97708 D9 -3.01505 0.00025 0.00000 0.03802 0.03845 -2.97660 D10 0.00226 -0.00008 0.00000 -0.00402 -0.00439 -0.00213 D11 -0.55776 0.00066 0.00000 -0.00852 -0.00869 -0.56645 D12 -2.72060 0.00026 0.00000 -0.01700 -0.01685 -2.73745 D13 1.55237 0.00023 0.00000 -0.01966 -0.01953 1.53284 D14 2.92172 0.00058 0.00000 0.02679 0.02623 2.94795 D15 0.75889 0.00018 0.00000 0.01832 0.01807 0.77695 D16 -1.25134 0.00015 0.00000 0.01565 0.01539 -1.23595 D17 1.24146 -0.00020 0.00000 0.01339 0.01301 1.25447 D18 -0.92137 -0.00060 0.00000 0.00492 0.00485 -0.91652 D19 -2.93160 -0.00063 0.00000 0.00225 0.00217 -2.92942 D20 1.96155 -0.00158 0.00000 -0.08015 -0.08094 1.88061 D21 -2.17382 -0.00080 0.00000 -0.07426 -0.07509 -2.24891 D22 -0.16362 -0.00089 0.00000 -0.08574 -0.08661 -0.25023 D23 2.91260 0.00037 0.00000 0.03423 0.03404 2.94665 D24 -0.10316 0.00070 0.00000 0.07336 0.07293 -0.03023 D25 -0.58133 0.00042 0.00000 -0.01163 -0.01184 -0.59317 D26 2.68609 0.00076 0.00000 0.02750 0.02705 2.71314 D27 1.61014 0.00187 0.00000 0.05397 0.05408 1.66423 D28 -1.40562 0.00221 0.00000 0.09310 0.09297 -1.31265 D29 2.71998 -0.00050 0.00000 0.01260 0.01248 2.73246 D30 -1.55332 -0.00043 0.00000 0.01671 0.01655 -1.53677 D31 0.55730 -0.00093 0.00000 0.00498 0.00503 0.56233 D32 -0.75658 -0.00031 0.00000 -0.03302 -0.03314 -0.78972 D33 1.25331 -0.00024 0.00000 -0.02891 -0.02907 1.22424 D34 -2.91925 -0.00074 0.00000 -0.04064 -0.04059 -2.95985 D35 0.92473 0.00067 0.00000 0.01329 0.01381 0.93854 D36 2.93462 0.00074 0.00000 0.01739 0.01788 2.95250 D37 -1.23794 0.00024 0.00000 0.00566 0.00635 -1.23159 D38 -1.96936 0.00208 0.00000 0.06197 0.06362 -1.90574 D39 2.16361 0.00100 0.00000 0.06125 0.06239 2.22600 D40 0.15452 0.00097 0.00000 0.04736 0.04777 0.20229 D41 0.00080 -0.00005 0.00000 -0.00185 -0.00169 -0.00089 D42 2.16658 0.00043 0.00000 0.00275 0.00268 2.16926 D43 -2.09053 0.00040 0.00000 0.00720 0.00714 -2.08338 D44 -2.16430 -0.00048 0.00000 -0.00928 -0.00908 -2.17338 D45 0.00147 0.00001 0.00000 -0.00468 -0.00470 -0.00323 D46 2.02756 -0.00002 0.00000 -0.00022 -0.00024 2.02731 D47 2.09319 -0.00054 0.00000 -0.01405 -0.01382 2.07937 D48 -2.02422 -0.00005 0.00000 -0.00945 -0.00944 -2.03367 D49 0.00186 -0.00008 0.00000 -0.00499 -0.00499 -0.00313 D50 -0.00699 0.00056 0.00000 0.01454 0.01419 0.00720 D51 -2.64615 -0.00226 0.00000 -0.07997 -0.07828 -2.72443 D52 3.14038 0.00053 0.00000 0.02586 0.02514 -3.11766 D53 0.50122 -0.00229 0.00000 -0.06864 -0.06733 0.43390 D54 0.01154 -0.00093 0.00000 -0.02696 -0.02642 -0.01488 D55 -3.13458 -0.00091 0.00000 -0.03590 -0.03515 3.11345 D56 -0.00017 0.00001 0.00000 0.00309 0.00319 0.00302 D57 -2.62543 -0.00125 0.00000 -0.05911 -0.06306 -2.68849 D58 2.62814 0.00130 0.00000 0.05493 0.05859 2.68673 D59 0.00288 0.00004 0.00000 -0.00728 -0.00765 -0.00477 D60 -1.78551 -0.00110 0.00000 0.07307 0.07256 -1.71294 D61 1.94123 -0.00319 0.00000 -0.00281 -0.00478 1.93645 D62 0.00729 -0.00059 0.00000 -0.01985 -0.01956 -0.01227 D63 -3.13884 -0.00057 0.00000 -0.03102 -0.03022 3.11412 D64 2.64424 0.00231 0.00000 0.08562 0.08352 2.72776 D65 -0.50189 0.00232 0.00000 0.07444 0.07286 -0.42903 D66 -1.94340 0.00334 0.00000 0.02738 0.02946 -1.91394 D67 1.78664 0.00125 0.00000 -0.06147 -0.06090 1.72574 D68 -0.01166 0.00094 0.00000 0.02893 0.02841 0.01675 D69 3.13353 0.00093 0.00000 0.03776 0.03677 -3.11288 Item Value Threshold Converged? Maximum Force 0.005016 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.171842 0.001800 NO RMS Displacement 0.047273 0.001200 NO Predicted change in Energy=-2.030893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894523 -1.289483 -0.242610 2 6 0 -1.623786 -1.543076 0.273543 3 6 0 -2.511453 1.015089 0.280833 4 6 0 -3.349360 0.008435 -0.239060 5 1 0 -3.454319 -2.069185 -0.778487 6 1 0 -4.271195 0.287817 -0.768631 7 1 0 -2.756879 2.079253 0.136917 8 1 0 -1.138312 -2.521930 0.130708 9 6 0 -1.610589 0.701362 1.419104 10 1 0 -0.742343 1.414946 1.442395 11 1 0 -2.195301 0.883676 2.364689 12 6 0 -1.111412 -0.735477 1.414636 13 1 0 0.012334 -0.757756 1.432231 14 1 0 -1.454002 -1.242500 2.360507 15 6 0 -0.068091 1.680901 -0.946226 16 6 0 -1.167918 0.808692 -1.442331 17 6 0 -0.677821 -0.513222 -1.433134 18 6 0 0.720717 -0.455257 -0.927898 19 8 0 1.057450 0.887811 -0.657524 20 1 0 -1.950902 1.235068 -2.069259 21 1 0 -0.991577 -1.358620 -2.047550 22 8 0 0.048702 2.881893 -0.733985 23 8 0 1.593829 -1.285460 -0.695342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394810 0.000000 3 C 2.394115 2.707807 0.000000 4 C 1.375311 2.376459 1.409159 0.000000 5 H 1.099305 2.175869 3.394687 2.149070 0.000000 6 H 2.158657 3.383352 2.174164 1.099217 2.494562 7 H 3.392841 3.797873 1.101540 2.186476 4.305104 8 H 2.177744 1.101926 3.797178 3.380564 2.528933 9 C 2.893656 2.519918 1.485140 2.500596 3.988067 10 H 3.845134 3.300463 2.153801 3.406186 4.942297 11 H 3.465478 3.254020 2.111794 2.979497 4.492668 12 C 2.496572 1.488905 2.511993 2.880370 3.475310 13 H 3.396711 2.153178 3.292142 3.831612 4.315646 14 H 2.975487 2.115323 3.246529 3.451807 3.812867 15 C 4.160165 3.781806 2.814071 3.750193 5.055474 16 C 2.970326 2.946668 2.194762 2.616670 3.735036 17 C 2.633191 2.206399 2.938643 2.972383 3.249387 18 C 3.772998 2.850176 3.750983 4.153918 4.478617 19 O 4.531099 3.736995 3.692396 4.513136 5.395787 20 H 3.255829 3.648810 2.426014 2.609586 3.852848 21 H 2.623698 2.412713 3.655939 3.270874 2.860161 22 O 5.128782 4.836599 3.327042 4.477559 6.065172 23 O 4.511129 3.370186 4.806120 5.130056 5.109299 6 7 8 9 10 6 H 0.000000 7 H 2.514441 0.000000 8 H 4.303306 4.877570 0.000000 9 C 3.469298 2.203762 3.503230 0.000000 10 H 4.314145 2.490769 4.168490 1.124098 0.000000 11 H 3.805532 2.589930 4.207856 1.126613 1.801100 12 C 3.974672 3.501833 2.200139 1.521087 2.182041 13 H 4.928046 4.170731 2.475936 2.182448 2.300060 14 H 4.479950 4.204270 2.590098 2.165493 2.900243 15 C 4.431513 2.925998 4.468663 2.988910 2.496169 16 C 3.217998 2.575489 3.683528 2.897462 2.978305 17 C 3.741064 3.675387 2.586998 3.237365 3.462754 18 C 5.049427 4.432973 2.974521 3.504451 3.355070 19 O 5.363469 4.074283 4.131467 3.386086 2.815455 20 H 2.823593 2.495889 4.428905 3.545325 3.718156 21 H 3.886166 4.439275 2.473789 4.079754 4.464807 22 O 5.039042 3.045322 5.599822 3.484789 2.741225 23 O 6.072815 5.562608 3.110597 4.322805 4.161708 11 12 13 14 15 11 H 0.000000 12 C 2.167735 0.000000 13 H 2.904726 1.124104 0.000000 14 H 2.251703 1.126549 1.801892 0.000000 15 C 4.015314 3.535686 3.407429 4.626177 0.000000 16 C 3.943924 3.248063 3.479922 4.330220 1.488787 17 C 4.321750 2.889151 2.957436 3.940306 2.328740 18 C 4.597503 2.987086 2.482644 4.020294 2.277220 19 O 4.440065 3.410700 2.857837 4.467005 1.406835 20 H 4.454560 4.089660 4.481749 5.099812 2.237174 21 H 5.093594 3.519858 3.671205 4.433767 3.362206 22 O 4.316272 4.364379 4.235665 5.370719 1.225181 23 O 5.331646 3.474596 2.702992 4.316171 3.409432 16 17 18 19 20 16 C 0.000000 17 C 1.409871 0.000000 18 C 2.330054 1.488131 0.000000 19 O 2.361027 2.361278 1.410789 0.000000 20 H 1.089908 2.254309 3.361169 3.341223 0.000000 21 H 2.257129 1.091168 2.236433 3.343223 2.765501 22 O 2.506008 3.541674 3.409660 2.236019 2.914345 23 O 3.545520 2.510196 1.227047 2.238804 4.561341 21 22 23 21 H 0.000000 22 O 4.559560 0.000000 23 O 2.918586 4.444744 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.289158 0.652994 -0.709412 2 6 0 1.399196 1.343658 0.113051 3 6 0 1.336184 -1.362971 0.162087 4 6 0 2.261125 -0.721831 -0.685941 5 1 0 2.885344 1.180162 -1.467784 6 1 0 2.827366 -1.313256 -1.419335 7 1 0 1.154676 -2.446170 0.077671 8 1 0 1.250524 2.429875 0.002277 9 6 0 0.986208 -0.742316 1.465139 10 1 0 -0.019466 -1.102314 1.815306 11 1 0 1.735400 -1.112693 2.220645 12 6 0 1.020948 0.778121 1.437413 13 1 0 0.032156 1.196722 1.770093 14 1 0 1.785199 1.138139 2.182678 15 6 0 -1.439666 -1.130244 -0.237281 16 6 0 -0.319006 -0.707348 -1.121457 17 6 0 -0.310470 0.702491 -1.125554 18 6 0 -1.421990 1.146904 -0.241498 19 8 0 -2.089124 0.011929 0.265543 20 1 0 0.044499 -1.387846 -1.891319 21 1 0 0.064397 1.377579 -1.896513 22 8 0 -1.880965 -2.210595 0.135767 23 8 0 -1.851188 2.234048 0.132066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2084829 0.8794169 0.6780354 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0206043448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.003516 -0.006429 0.003861 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.489068491961E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 0.010974601 -0.023387305 0.002179870 2 6 -0.002714381 -0.002684736 0.001628811 3 6 -0.013225427 -0.011086702 -0.005963690 4 6 -0.000425663 0.038427295 0.007010939 5 1 0.000611339 -0.001572398 -0.000428620 6 1 -0.000593261 0.000038447 -0.000568172 7 1 -0.000210287 -0.000362345 -0.000530915 8 1 -0.000428337 -0.000054138 -0.000782181 9 6 0.001346743 -0.000038930 -0.000440515 10 1 0.000166945 -0.000139613 -0.000873471 11 1 0.000123644 0.000320967 0.000166997 12 6 0.000866078 -0.000419086 -0.000916015 13 1 -0.000021390 0.000326355 -0.000596303 14 1 0.000350136 -0.000417158 -0.000031963 15 6 0.000091900 0.008805645 0.002560722 16 6 0.005890417 -0.004530288 0.001480330 17 6 0.001184701 0.005272526 0.000678030 18 6 0.008586238 -0.007023579 0.003737500 19 8 0.000725434 -0.001822930 0.000858268 20 1 -0.001107467 -0.002014084 -0.001830270 21 1 -0.001810384 0.001761759 -0.001686878 22 8 -0.000573598 -0.008942332 -0.002287455 23 8 -0.009807981 0.009542630 -0.003365019 ------------------------------------------------------------------- Cartesian Forces: Max 0.038427295 RMS 0.006782311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025336461 RMS 0.003229898 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22017 -0.00031 0.00328 0.00379 0.00750 Eigenvalues --- 0.01085 0.01307 0.01615 0.01754 0.01903 Eigenvalues --- 0.01978 0.02302 0.02754 0.02971 0.03339 Eigenvalues --- 0.03482 0.03629 0.03720 0.03805 0.03887 Eigenvalues --- 0.04347 0.04704 0.04737 0.04813 0.05215 Eigenvalues --- 0.05246 0.06432 0.06699 0.07136 0.07257 Eigenvalues --- 0.07409 0.09077 0.09746 0.11705 0.12638 Eigenvalues --- 0.13863 0.14515 0.14974 0.21956 0.23646 Eigenvalues --- 0.27615 0.28828 0.29086 0.31528 0.31865 Eigenvalues --- 0.32179 0.32298 0.32580 0.33252 0.33784 Eigenvalues --- 0.34857 0.35039 0.36502 0.37497 0.37776 Eigenvalues --- 0.39273 0.42500 0.48781 0.51843 0.55327 Eigenvalues --- 0.71794 0.88905 1.12504 Eigenvectors required to have negative eigenvalues: A45 A44 D66 R10 D61 1 -0.33885 -0.32223 -0.26076 -0.25051 0.25039 R20 R2 R6 D58 D57 1 0.23659 -0.23536 -0.22955 -0.20508 0.20502 RFO step: Lambda0=7.965103649D-04 Lambda=-3.89853378D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.12600959 RMS(Int)= 0.00741411 Iteration 2 RMS(Cart)= 0.01200017 RMS(Int)= 0.00286826 Iteration 3 RMS(Cart)= 0.00011177 RMS(Int)= 0.00286773 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00286773 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00286773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63581 -0.00412 0.00000 0.00116 0.00057 2.63637 R2 2.59896 0.02534 0.00000 0.02492 0.02179 2.62075 R3 2.07738 0.00101 0.00000 0.00028 0.00028 2.07766 R4 2.08234 -0.00004 0.00000 0.00014 0.00014 2.08248 R5 2.81362 -0.00107 0.00000 0.00516 0.00494 2.81856 R6 4.55937 0.00071 0.00000 0.14175 0.14102 4.70039 R7 2.66292 -0.01679 0.00000 -0.02390 -0.02627 2.63666 R8 2.08161 -0.00023 0.00000 -0.00048 -0.00048 2.08113 R9 2.80651 0.00220 0.00000 -0.00135 -0.00170 2.80480 R10 4.58450 -0.00004 0.00000 -0.04997 -0.04933 4.53517 R11 2.07722 0.00078 0.00000 0.00099 0.00099 2.07821 R12 2.12424 0.00002 0.00000 0.00010 0.00010 2.12433 R13 2.12899 0.00013 0.00000 0.00002 0.00002 2.12901 R14 2.87444 0.00262 0.00000 0.00112 0.00040 2.87484 R15 2.12425 -0.00004 0.00000 -0.00038 -0.00038 2.12387 R16 2.12887 0.00005 0.00000 -0.00070 -0.00070 2.12817 R17 2.81340 0.00028 0.00000 -0.00411 -0.00424 2.80916 R18 2.65853 0.00018 0.00000 0.00602 0.00599 2.66452 R19 2.31526 -0.00922 0.00000 -0.00260 -0.00260 2.31265 R20 2.66427 -0.00561 0.00000 -0.00706 -0.00316 2.66111 R21 2.05963 0.00377 0.00000 0.00649 0.00839 2.06802 R22 2.81216 -0.00053 0.00000 0.00525 0.00536 2.81752 R23 2.06201 0.00163 0.00000 -0.00536 -0.00257 2.05944 R24 2.66600 -0.00191 0.00000 -0.00289 -0.00279 2.66321 R25 2.31878 -0.01407 0.00000 -0.00387 -0.00387 2.31491 A1 2.06227 -0.00125 0.00000 0.00396 0.00212 2.06438 A2 2.11223 -0.00081 0.00000 -0.00753 -0.00638 2.10585 A3 2.09694 0.00191 0.00000 0.00423 0.00464 2.10158 A4 2.11171 -0.00066 0.00000 0.00841 0.00768 2.11939 A5 2.09267 -0.00028 0.00000 -0.01316 -0.00835 2.08432 A6 1.43924 0.00139 0.00000 -0.08927 -0.08966 1.34958 A7 2.01480 0.00131 0.00000 0.00240 -0.00103 2.01378 A8 1.39770 0.00065 0.00000 0.06653 0.07094 1.46865 A9 2.22138 -0.00343 0.00000 0.04066 0.03117 2.25255 A10 2.10533 -0.00199 0.00000 -0.00075 -0.00103 2.10431 A11 2.08581 0.00156 0.00000 0.00799 0.01416 2.09997 A12 1.41494 0.00220 0.00000 0.12135 0.11967 1.53461 A13 2.02568 0.00073 0.00000 0.00056 -0.00521 2.02047 A14 1.40739 0.00110 0.00000 -0.04882 -0.04684 1.36055 A15 2.24139 -0.00530 0.00000 -0.10143 -0.10561 2.13578 A16 2.06971 -0.00167 0.00000 -0.00360 -0.00725 2.06246 A17 2.11293 0.00054 0.00000 -0.01714 -0.01554 2.09739 A18 2.08845 0.00101 0.00000 0.01983 0.02146 2.10991 A19 1.92869 -0.00080 0.00000 -0.00105 0.00070 1.92939 A20 1.86950 -0.00078 0.00000 0.00383 0.00406 1.87357 A21 1.97834 0.00221 0.00000 -0.00190 -0.00507 1.97327 A22 1.85538 0.00047 0.00000 -0.00180 -0.00229 1.85308 A23 1.92435 -0.00115 0.00000 0.00146 -0.00023 1.92411 A24 1.90249 -0.00002 0.00000 -0.00048 0.00318 1.90567 A25 1.98415 -0.00009 0.00000 0.00661 0.00342 1.98757 A26 1.92332 -0.00052 0.00000 -0.00247 -0.00195 1.92137 A27 1.86995 0.00032 0.00000 -0.00049 0.00100 1.87095 A28 1.92489 0.00008 0.00000 -0.00482 -0.00591 1.91898 A29 1.89956 0.00018 0.00000 0.00068 0.00374 1.90330 A30 1.85662 0.00005 0.00000 0.00029 -0.00022 1.85640 A31 1.90619 -0.00004 0.00000 -0.00287 -0.00305 1.90314 A32 2.34961 0.00010 0.00000 0.00658 0.00653 2.35613 A33 2.02728 -0.00005 0.00000 -0.00337 -0.00340 2.02387 A34 1.86537 0.00037 0.00000 0.00449 0.00448 1.86984 A35 2.08656 0.00060 0.00000 0.01689 0.01602 2.10257 A36 2.23989 -0.00097 0.00000 -0.02480 -0.02286 2.21704 A37 1.86751 0.00032 0.00000 -0.00043 -0.00188 1.86564 A38 2.24312 -0.00132 0.00000 -0.05983 -0.05664 2.18648 A39 2.08470 0.00101 0.00000 0.02558 0.02155 2.10625 A40 1.90336 0.00092 0.00000 -0.00137 -0.00113 1.90222 A41 2.35563 -0.00053 0.00000 -0.00350 -0.00365 2.35198 A42 2.02411 -0.00038 0.00000 0.00501 0.00487 2.02898 A43 1.88220 -0.00156 0.00000 0.00099 0.00121 1.88340 A44 1.12996 0.00076 0.00000 0.07326 0.06697 1.19694 A45 1.15150 -0.00016 0.00000 -0.09595 -0.10489 1.04661 D1 -2.94596 0.00089 0.00000 -0.00445 -0.00236 -2.94831 D2 0.58943 -0.00049 0.00000 0.00199 0.00290 0.59233 D3 -1.66119 0.00280 0.00000 0.01391 0.02071 -1.64048 D4 0.03176 0.00003 0.00000 0.00058 0.00069 0.03246 D5 -2.71604 -0.00135 0.00000 0.00702 0.00595 -2.71009 D6 1.31653 0.00194 0.00000 0.01894 0.02376 1.34029 D7 0.00261 -0.00017 0.00000 -0.00486 -0.00353 -0.00092 D8 2.97708 -0.00087 0.00000 -0.00911 -0.01019 2.96689 D9 -2.97660 0.00094 0.00000 -0.00869 -0.00550 -2.98210 D10 -0.00213 0.00024 0.00000 -0.01295 -0.01216 -0.01429 D11 -0.56645 0.00064 0.00000 -0.00615 -0.00822 -0.57468 D12 -2.73745 0.00101 0.00000 -0.00279 -0.00143 -2.73888 D13 1.53284 0.00103 0.00000 -0.00158 -0.00072 1.53211 D14 2.94795 -0.00026 0.00000 -0.00162 -0.00531 2.94264 D15 0.77695 0.00011 0.00000 0.00175 0.00148 0.77843 D16 -1.23595 0.00013 0.00000 0.00295 0.00219 -1.23376 D17 1.25447 -0.00027 0.00000 -0.11880 -0.12466 1.12981 D18 -0.91652 0.00010 0.00000 -0.11543 -0.11787 -1.03439 D19 -2.92942 0.00012 0.00000 -0.11423 -0.11716 -3.04658 D20 1.88061 0.00141 0.00000 0.18313 0.18216 2.06277 D21 -2.24891 0.00013 0.00000 0.20024 0.19412 -2.05479 D22 -0.25023 0.00174 0.00000 0.25993 0.25749 0.00726 D23 2.94665 0.00001 0.00000 -0.01907 -0.02180 2.92484 D24 -0.03023 0.00074 0.00000 -0.01128 -0.01143 -0.04166 D25 -0.59317 0.00105 0.00000 0.00345 0.00067 -0.59250 D26 2.71314 0.00178 0.00000 0.01123 0.01104 2.72418 D27 1.66423 -0.00346 0.00000 -0.04081 -0.04309 1.62114 D28 -1.31265 -0.00273 0.00000 -0.03302 -0.03272 -1.34536 D29 2.73246 0.00029 0.00000 -0.00657 -0.00825 2.72421 D30 -1.53677 -0.00001 0.00000 -0.00711 -0.00832 -1.54509 D31 0.56233 0.00078 0.00000 -0.00626 -0.00470 0.55763 D32 -0.78972 0.00066 0.00000 0.01455 0.01386 -0.77586 D33 1.22424 0.00037 0.00000 0.01401 0.01378 1.23802 D34 -2.95985 0.00116 0.00000 0.01486 0.01740 -2.94244 D35 0.93854 -0.00042 0.00000 -0.11726 -0.11202 0.82653 D36 2.95250 -0.00072 0.00000 -0.11781 -0.11209 2.84041 D37 -1.23159 0.00007 0.00000 -0.11696 -0.10847 -1.34006 D38 -1.90574 -0.00342 0.00000 0.10543 0.10993 -1.79581 D39 2.22600 -0.00034 0.00000 0.12820 0.13425 2.36025 D40 0.20229 -0.00109 0.00000 0.18719 0.18548 0.38777 D41 -0.00089 0.00044 0.00000 0.01306 0.01438 0.01349 D42 2.16926 -0.00025 0.00000 0.01097 0.00972 2.17898 D43 -2.08338 -0.00004 0.00000 0.00899 0.00829 -2.07509 D44 -2.17338 0.00074 0.00000 0.01473 0.01739 -2.15598 D45 -0.00323 0.00005 0.00000 0.01263 0.01274 0.00951 D46 2.02731 0.00027 0.00000 0.01065 0.01130 2.03862 D47 2.07937 0.00084 0.00000 0.01635 0.01845 2.09782 D48 -2.03367 0.00015 0.00000 0.01426 0.01379 -2.01988 D49 -0.00313 0.00037 0.00000 0.01228 0.01236 0.00923 D50 0.00720 -0.00014 0.00000 -0.00533 -0.00524 0.00196 D51 -2.72443 0.00014 0.00000 0.00889 0.00626 -2.71816 D52 -3.11766 -0.00053 0.00000 -0.03265 -0.03175 3.13378 D53 0.43390 -0.00025 0.00000 -0.01843 -0.02025 0.41365 D54 -0.01488 0.00028 0.00000 0.03265 0.03230 0.01742 D55 3.11345 0.00059 0.00000 0.05442 0.05325 -3.11648 D56 0.00302 -0.00004 0.00000 -0.02268 -0.02239 -0.01937 D57 -2.68849 -0.00043 0.00000 0.05058 0.04713 -2.64136 D58 2.68673 0.00019 0.00000 -0.02442 -0.02197 2.66477 D59 -0.00477 -0.00020 0.00000 0.04884 0.04755 0.04278 D60 -1.71294 0.00111 0.00000 -0.09782 -0.10209 -1.81503 D61 1.93645 0.00097 0.00000 -0.09129 -0.09816 1.83829 D62 -0.01227 0.00019 0.00000 0.04361 0.04306 0.03079 D63 3.11412 0.00054 0.00000 0.05644 0.05589 -3.11317 D64 2.72776 -0.00015 0.00000 -0.04713 -0.04618 2.68158 D65 -0.42903 0.00020 0.00000 -0.03430 -0.03335 -0.46238 D66 -1.91394 -0.00142 0.00000 -0.10580 -0.09799 -2.01193 D67 1.72574 -0.00160 0.00000 -0.01542 -0.01080 1.71494 D68 0.01675 -0.00029 0.00000 -0.04683 -0.04626 -0.02951 D69 -3.11288 -0.00057 0.00000 -0.05686 -0.05634 3.11396 Item Value Threshold Converged? Maximum Force 0.025336 0.000450 NO RMS Force 0.003230 0.000300 NO Maximum Displacement 0.495585 0.001800 NO RMS Displacement 0.132368 0.001200 NO Predicted change in Energy=-1.718322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838539 -1.338582 -0.226920 2 6 0 -1.547568 -1.492502 0.279077 3 6 0 -2.633479 0.986603 0.271603 4 6 0 -3.395350 -0.068439 -0.231573 5 1 0 -3.339371 -2.167728 -0.746993 6 1 0 -4.336576 0.120476 -0.768074 7 1 0 -2.943225 2.030266 0.105297 8 1 0 -0.986429 -2.431587 0.146233 9 6 0 -1.699613 0.763333 1.403420 10 1 0 -0.884902 1.537901 1.401378 11 1 0 -2.281222 0.922134 2.355151 12 6 0 -1.097639 -0.633769 1.412552 13 1 0 0.024260 -0.567850 1.425190 14 1 0 -1.395528 -1.156171 2.364729 15 6 0 0.070707 1.614148 -0.848690 16 6 0 -1.107055 0.872091 -1.370268 17 6 0 -0.739857 -0.484987 -1.451112 18 6 0 0.679298 -0.577245 -1.003369 19 8 0 1.125271 0.705167 -0.625626 20 1 0 -1.866814 1.385906 -1.967224 21 1 0 -1.147556 -1.206214 -2.159135 22 8 0 0.310954 2.786588 -0.593030 23 8 0 1.493482 -1.486561 -0.899092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395110 0.000000 3 C 2.386851 2.706515 0.000000 4 C 1.386839 2.388099 1.395258 0.000000 5 H 1.099451 2.172397 3.389045 2.162361 0.000000 6 H 2.160049 3.387741 2.175234 1.099741 2.496144 7 H 3.386807 3.793146 1.101287 2.173122 4.301916 8 H 2.182708 1.102000 3.796382 3.395601 2.530575 9 C 2.893649 2.525086 1.484239 2.498113 3.988007 10 H 3.839557 3.298792 2.153565 3.398411 4.936760 11 H 3.476857 3.267844 2.114099 2.985575 4.504467 12 C 2.493063 1.491518 2.507225 2.881357 3.470163 13 H 3.393982 2.153880 3.287958 3.832493 4.311845 14 H 2.971902 2.118060 3.241170 3.453003 3.805862 15 C 4.191530 3.679939 2.993575 3.901984 5.093286 16 C 3.031890 2.916452 2.244733 2.723512 3.822591 17 C 2.575216 2.158944 2.952817 2.951683 3.175669 18 C 3.682076 2.727874 3.878875 4.178194 4.329557 19 O 4.477461 3.576633 3.874588 4.603233 5.310488 20 H 3.375758 3.665109 2.399909 2.732037 4.035555 21 H 2.571069 2.487337 3.595122 3.172161 2.778975 22 O 5.202919 4.746081 3.557699 4.692389 6.155795 23 O 4.386356 3.261303 4.951654 5.133939 4.882990 6 7 8 9 10 6 H 0.000000 7 H 2.520219 0.000000 8 H 4.309578 4.872254 0.000000 9 C 3.475950 2.199275 3.506660 0.000000 10 H 4.316210 2.481721 4.164436 1.124149 0.000000 11 H 3.823830 2.593848 4.219390 1.126624 1.799601 12 C 3.976774 3.494594 2.201836 1.521300 2.182094 13 H 4.929614 4.159122 2.476033 2.178133 2.293759 14 H 4.482638 4.201640 2.591480 2.168198 2.906339 15 C 4.654214 3.188579 4.298300 2.988296 2.445773 16 C 3.370070 2.624916 3.637117 2.838362 2.859139 17 C 3.710730 3.688324 2.530131 3.260028 3.499972 18 C 5.069632 4.599014 2.744962 3.639917 3.564179 19 O 5.494900 4.340829 3.859310 3.478560 2.973716 20 H 3.023078 2.422644 4.451408 3.431733 3.512083 21 H 3.723574 4.338995 2.615764 4.108001 4.502932 22 O 5.360814 3.413117 5.427620 3.481630 2.639499 23 O 6.048910 5.749890 2.852322 4.534252 4.482883 11 12 13 14 15 11 H 0.000000 12 C 2.170299 0.000000 13 H 2.898298 1.123905 0.000000 14 H 2.259181 1.126181 1.801292 0.000000 15 C 4.034235 3.395789 3.151794 4.488939 0.000000 16 C 3.906396 3.164142 3.341840 4.259961 1.486545 17 C 4.340902 2.889760 2.977222 3.929508 2.329441 18 C 4.721491 2.999562 2.515365 3.998017 2.279586 19 O 4.531700 3.299734 2.653044 4.331424 1.410003 20 H 4.366892 4.011684 4.347620 5.044808 2.248822 21 H 5.117992 3.617614 3.824663 4.530931 3.340041 22 O 4.345957 4.207771 3.925259 5.215915 1.223803 23 O 5.535368 3.575592 2.899126 4.371277 3.411924 16 17 18 19 20 16 C 0.000000 17 C 1.408201 0.000000 18 C 2.329431 1.490968 0.000000 19 O 2.359160 2.361481 1.409312 0.000000 20 H 1.094347 2.244247 3.356437 3.349009 0.000000 21 H 2.223354 1.089809 2.251398 3.342270 2.696896 22 O 2.506022 3.541709 3.408728 2.235282 2.931380 23 O 3.542321 2.509119 1.225000 2.239204 4.547919 21 22 23 21 H 0.000000 22 O 4.530166 0.000000 23 O 2.939623 4.444305 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.197283 0.942181 -0.575101 2 6 0 1.205217 1.360373 0.312172 3 6 0 1.566975 -1.298009 -0.044705 4 6 0 2.382794 -0.419854 -0.758867 5 1 0 2.710694 1.666319 -1.223811 6 1 0 3.035619 -0.784948 -1.565065 7 1 0 1.534407 -2.367989 -0.303382 8 1 0 0.889474 2.414810 0.365757 9 6 0 1.110480 -0.951048 1.324308 10 1 0 0.164305 -1.503199 1.576485 11 1 0 1.892883 -1.324182 2.043959 12 6 0 0.917278 0.544265 1.526950 13 1 0 -0.125542 0.750187 1.892031 14 1 0 1.613250 0.898191 2.338517 15 6 0 -1.415724 -1.158965 -0.258405 16 6 0 -0.303618 -0.682246 -1.121989 17 6 0 -0.318854 0.725210 -1.078804 18 6 0 -1.462015 1.119563 -0.206650 19 8 0 -2.083990 -0.044209 0.288266 20 1 0 0.081342 -1.312656 -1.929445 21 1 0 0.024440 1.383128 -1.876913 22 8 0 -1.857863 -2.255883 0.056203 23 8 0 -1.945620 2.186532 0.151582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173353 0.8697668 0.6692986 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5975323903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998542 -0.046273 0.001732 -0.027750 Ang= -6.19 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) = -0.488745541089E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008308624 -0.015485107 0.002848921 2 6 -0.005155544 -0.001966278 0.002593406 3 6 -0.006799638 -0.002074000 -0.001229188 4 6 -0.000707739 0.020584962 0.001375717 5 1 0.000187988 -0.000561622 -0.000696024 6 1 0.000011313 0.000827831 0.000068592 7 1 -0.000314370 0.000017932 -0.000651321 8 1 -0.001088085 -0.001004716 -0.000251057 9 6 0.000983521 -0.001202549 0.000333305 10 1 -0.000083894 -0.000071758 -0.000366898 11 1 0.000053490 -0.000038028 0.000114032 12 6 0.001878624 -0.000615645 -0.001094105 13 1 0.000250008 0.000171016 -0.000736563 14 1 0.000046565 -0.000302437 -0.000231370 15 6 -0.001015226 0.005729613 0.002756041 16 6 -0.001505238 -0.003793694 -0.002850752 17 6 0.006535320 0.010850188 -0.003055439 18 6 0.006124446 -0.005509086 0.002001322 19 8 0.000499752 -0.001699739 -0.000650213 20 1 0.001491480 -0.001468766 0.000903651 21 1 -0.001495064 -0.003100729 0.001037148 22 8 -0.001424866 -0.006851798 -0.001412647 23 8 -0.006781467 0.007564411 -0.000806559 ------------------------------------------------------------------- Cartesian Forces: Max 0.020584962 RMS 0.004389655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016163549 RMS 0.002203498 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21692 0.00189 0.00328 0.00750 0.00928 Eigenvalues --- 0.01101 0.01316 0.01628 0.01753 0.01896 Eigenvalues --- 0.01980 0.02306 0.02744 0.02957 0.03340 Eigenvalues --- 0.03518 0.03631 0.03707 0.03808 0.03984 Eigenvalues --- 0.04339 0.04703 0.04736 0.04823 0.05223 Eigenvalues --- 0.05235 0.06420 0.06683 0.07136 0.07150 Eigenvalues --- 0.07399 0.09077 0.09712 0.11695 0.12673 Eigenvalues --- 0.13827 0.14478 0.14964 0.21866 0.23622 Eigenvalues --- 0.27559 0.28821 0.29114 0.31514 0.31866 Eigenvalues --- 0.32179 0.32297 0.32582 0.33238 0.33776 Eigenvalues --- 0.34854 0.35015 0.36393 0.37450 0.37779 Eigenvalues --- 0.39251 0.42471 0.48760 0.51837 0.55325 Eigenvalues --- 0.71815 0.89001 1.12506 Eigenvectors required to have negative eigenvalues: A45 A44 D61 R10 R6 1 -0.34796 -0.33050 0.25502 -0.24718 -0.24387 D66 R20 R2 D58 D57 1 -0.24212 0.23761 -0.23189 -0.20185 0.18598 RFO step: Lambda0=7.489395772D-04 Lambda=-3.49676178D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08836238 RMS(Int)= 0.00265887 Iteration 2 RMS(Cart)= 0.00394053 RMS(Int)= 0.00099847 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00099847 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00357 0.00000 -0.00102 -0.00123 2.63514 R2 2.62075 0.01616 0.00000 0.03186 0.03073 2.65148 R3 2.07766 0.00067 0.00000 -0.00027 -0.00027 2.07739 R4 2.08248 0.00033 0.00000 0.00044 0.00044 2.08291 R5 2.81856 -0.00065 0.00000 -0.00275 -0.00314 2.81542 R6 4.70039 0.00186 0.00000 -0.06268 -0.06290 4.63749 R7 2.63666 -0.00789 0.00000 -0.00636 -0.00722 2.62944 R8 2.08113 0.00020 0.00000 0.00283 0.00283 2.08396 R9 2.80480 0.00187 0.00000 0.01037 0.01031 2.81512 R10 4.53517 0.00079 0.00000 0.05898 0.05918 4.59435 R11 2.07821 0.00010 0.00000 -0.00098 -0.00098 2.07723 R12 2.12433 -0.00011 0.00000 -0.00021 -0.00021 2.12412 R13 2.12901 0.00006 0.00000 -0.00107 -0.00107 2.12794 R14 2.87484 0.00213 0.00000 0.00024 -0.00031 2.87453 R15 2.12387 0.00025 0.00000 0.00068 0.00068 2.12455 R16 2.12817 -0.00007 0.00000 0.00007 0.00007 2.12825 R17 2.80916 -0.00117 0.00000 0.00574 0.00579 2.81496 R18 2.66452 0.00011 0.00000 -0.00115 -0.00107 2.66344 R19 2.31265 -0.00714 0.00000 -0.00786 -0.00786 2.30480 R20 2.66111 -0.00414 0.00000 0.00267 0.00433 2.66544 R21 2.06802 -0.00183 0.00000 -0.00640 -0.00581 2.06220 R22 2.81752 -0.00062 0.00000 -0.00596 -0.00604 2.81148 R23 2.05944 0.00344 0.00000 0.00220 0.00363 2.06307 R24 2.66321 -0.00234 0.00000 0.00043 0.00042 2.66364 R25 2.31491 -0.01019 0.00000 -0.00935 -0.00935 2.30557 A1 2.06438 -0.00160 0.00000 -0.00483 -0.00557 2.05881 A2 2.10585 0.00049 0.00000 0.00510 0.00552 2.11137 A3 2.10158 0.00103 0.00000 0.00000 0.00019 2.10176 A4 2.11939 -0.00048 0.00000 -0.00858 -0.00913 2.11026 A5 2.08432 0.00015 0.00000 0.00161 0.00362 2.08793 A6 1.34958 0.00140 0.00000 0.04628 0.04586 1.39545 A7 2.01378 0.00061 0.00000 0.00879 0.00757 2.02135 A8 1.46865 0.00097 0.00000 -0.01989 -0.01803 1.45062 A9 2.25255 -0.00354 0.00000 -0.03749 -0.03989 2.21266 A10 2.10431 -0.00096 0.00000 -0.00477 -0.00494 2.09937 A11 2.09997 -0.00030 0.00000 -0.00802 -0.00579 2.09418 A12 1.53461 0.00007 0.00000 -0.06109 -0.06164 1.47297 A13 2.02047 0.00147 0.00000 0.00616 0.00409 2.02456 A14 1.36055 -0.00008 0.00000 0.01994 0.02093 1.38148 A15 2.13578 -0.00084 0.00000 0.06450 0.06268 2.19846 A16 2.06246 0.00036 0.00000 0.00322 0.00178 2.06424 A17 2.09739 0.00076 0.00000 -0.00118 -0.00068 2.09671 A18 2.10991 -0.00111 0.00000 0.00118 0.00179 2.11170 A19 1.92939 -0.00055 0.00000 -0.00564 -0.00517 1.92422 A20 1.87357 -0.00018 0.00000 0.00113 0.00128 1.87485 A21 1.97327 0.00107 0.00000 0.00698 0.00600 1.97927 A22 1.85308 0.00024 0.00000 0.00061 0.00046 1.85354 A23 1.92411 -0.00031 0.00000 -0.00264 -0.00326 1.92085 A24 1.90567 -0.00031 0.00000 -0.00066 0.00055 1.90622 A25 1.98757 0.00097 0.00000 0.00137 0.00001 1.98758 A26 1.92137 -0.00066 0.00000 -0.00069 -0.00033 1.92104 A27 1.87095 -0.00038 0.00000 -0.00190 -0.00141 1.86954 A28 1.91898 -0.00018 0.00000 0.00101 0.00064 1.91963 A29 1.90330 -0.00012 0.00000 -0.00075 0.00045 1.90374 A30 1.85640 0.00034 0.00000 0.00086 0.00064 1.85705 A31 1.90314 0.00070 0.00000 0.00208 0.00226 1.90541 A32 2.35613 -0.00035 0.00000 -0.00355 -0.00365 2.35248 A33 2.02387 -0.00035 0.00000 0.00152 0.00142 2.02530 A34 1.86984 -0.00060 0.00000 -0.00686 -0.00731 1.86253 A35 2.10257 -0.00175 0.00000 -0.01550 -0.01611 2.08647 A36 2.21704 0.00270 0.00000 -0.00633 -0.00718 2.20986 A37 1.86564 0.00095 0.00000 0.00600 0.00592 1.87156 A38 2.18648 -0.00095 0.00000 -0.00255 -0.00170 2.18478 A39 2.10625 0.00086 0.00000 0.00853 0.00774 2.11399 A40 1.90222 0.00016 0.00000 -0.00091 -0.00093 1.90129 A41 2.35198 -0.00006 0.00000 0.00320 0.00321 2.35520 A42 2.02898 -0.00010 0.00000 -0.00229 -0.00228 2.02670 A43 1.88340 -0.00121 0.00000 0.00026 0.00047 1.88387 A44 1.19694 0.00119 0.00000 -0.09506 -0.09808 1.09886 A45 1.04661 0.00445 0.00000 0.05613 0.05532 1.10193 D1 -2.94831 0.00017 0.00000 0.00917 0.01013 -2.93818 D2 0.59233 -0.00079 0.00000 0.00185 0.00238 0.59470 D3 -1.64048 0.00253 0.00000 0.02005 0.02249 -1.61799 D4 0.03246 -0.00037 0.00000 0.01100 0.01106 0.04351 D5 -2.71009 -0.00133 0.00000 0.00369 0.00330 -2.70679 D6 1.34029 0.00199 0.00000 0.02188 0.02342 1.36371 D7 -0.00092 0.00013 0.00000 -0.00316 -0.00292 -0.00384 D8 2.96689 0.00004 0.00000 0.01765 0.01690 2.98379 D9 -2.98210 0.00072 0.00000 -0.00547 -0.00435 -2.98645 D10 -0.01429 0.00064 0.00000 0.01533 0.01547 0.00118 D11 -0.57468 0.00040 0.00000 0.00274 0.00208 -0.57260 D12 -2.73888 0.00044 0.00000 0.00094 0.00148 -2.73740 D13 1.53211 0.00060 0.00000 0.00133 0.00166 1.53377 D14 2.94264 -0.00026 0.00000 -0.00039 -0.00163 2.94101 D15 0.77843 -0.00022 0.00000 -0.00219 -0.00223 0.77621 D16 -1.23376 -0.00007 0.00000 -0.00180 -0.00204 -1.23580 D17 1.12981 0.00018 0.00000 0.04612 0.04384 1.17366 D18 -1.03439 0.00022 0.00000 0.04432 0.04325 -0.99114 D19 -3.04658 0.00037 0.00000 0.04471 0.04343 -3.00316 D20 2.06277 -0.00120 0.00000 -0.09348 -0.09413 1.96863 D21 -2.05479 -0.00244 0.00000 -0.10857 -0.11035 -2.16514 D22 0.00726 -0.00191 0.00000 -0.12605 -0.12659 -0.11933 D23 2.92484 0.00009 0.00000 0.02432 0.02334 2.94818 D24 -0.04166 -0.00002 0.00000 0.00361 0.00360 -0.03806 D25 -0.59250 0.00105 0.00000 0.00512 0.00435 -0.58815 D26 2.72418 0.00094 0.00000 -0.01559 -0.01539 2.70879 D27 1.62114 -0.00005 0.00000 0.03789 0.03619 1.65732 D28 -1.34536 -0.00016 0.00000 0.01717 0.01644 -1.32892 D29 2.72421 -0.00038 0.00000 -0.00020 -0.00073 2.72348 D30 -1.54509 -0.00049 0.00000 -0.00179 -0.00217 -1.54726 D31 0.55763 -0.00035 0.00000 0.00243 0.00311 0.56073 D32 -0.77586 0.00005 0.00000 -0.02061 -0.02069 -0.79655 D33 1.23802 -0.00005 0.00000 -0.02220 -0.02213 1.21589 D34 -2.94244 0.00009 0.00000 -0.01798 -0.01686 -2.95930 D35 0.82653 0.00047 0.00000 0.04148 0.04303 0.86956 D36 2.84041 0.00037 0.00000 0.03989 0.04159 2.88200 D37 -1.34006 0.00051 0.00000 0.04412 0.04687 -1.29319 D38 -1.79581 -0.00211 0.00000 -0.08959 -0.08753 -1.88334 D39 2.36025 -0.00111 0.00000 -0.09786 -0.09540 2.26484 D40 0.38777 -0.00277 0.00000 -0.11951 -0.11882 0.26895 D41 0.01349 0.00001 0.00000 -0.00661 -0.00641 0.00708 D42 2.17898 -0.00028 0.00000 -0.00573 -0.00633 2.17265 D43 -2.07509 -0.00005 0.00000 -0.00456 -0.00493 -2.08003 D44 -2.15598 0.00019 0.00000 -0.00233 -0.00152 -2.15750 D45 0.00951 -0.00011 0.00000 -0.00144 -0.00144 0.00806 D46 2.03862 0.00012 0.00000 -0.00028 -0.00005 2.03857 D47 2.09782 0.00026 0.00000 -0.00117 -0.00054 2.09728 D48 -2.01988 -0.00004 0.00000 -0.00029 -0.00046 -2.02034 D49 0.00923 0.00019 0.00000 0.00088 0.00093 0.01017 D50 0.00196 0.00042 0.00000 -0.00717 -0.00707 -0.00510 D51 -2.71816 -0.00109 0.00000 0.05442 0.05348 -2.66468 D52 3.13378 0.00056 0.00000 0.00008 0.00044 3.13421 D53 0.41365 -0.00095 0.00000 0.06167 0.06099 0.47464 D54 0.01742 -0.00055 0.00000 -0.00439 -0.00458 0.01284 D55 -3.11648 -0.00066 0.00000 -0.01006 -0.01048 -3.12696 D56 -0.01937 -0.00012 0.00000 0.01501 0.01510 -0.00428 D57 -2.64136 -0.00214 0.00000 -0.01092 -0.01109 -2.65245 D58 2.66477 0.00003 0.00000 -0.05476 -0.05387 2.61090 D59 0.04278 -0.00199 0.00000 -0.08068 -0.08006 -0.03728 D60 -1.81503 0.00155 0.00000 0.02653 0.02577 -1.78927 D61 1.83829 0.00090 0.00000 0.10219 0.10016 1.93845 D62 0.03079 -0.00018 0.00000 -0.01822 -0.01847 0.01232 D63 -3.11317 -0.00041 0.00000 -0.01586 -0.01622 -3.12939 D64 2.68158 0.00107 0.00000 0.00234 0.00308 2.68466 D65 -0.46238 0.00084 0.00000 0.00469 0.00532 -0.45706 D66 -2.01193 0.00215 0.00000 0.03837 0.04107 -1.97086 D67 1.71494 -0.00004 0.00000 0.01048 0.01255 1.72750 D68 -0.02951 0.00049 0.00000 0.01379 0.01403 -0.01548 D69 3.11396 0.00067 0.00000 0.01192 0.01225 3.12621 Item Value Threshold Converged? Maximum Force 0.016164 0.000450 NO RMS Force 0.002203 0.000300 NO Maximum Displacement 0.327701 0.001800 NO RMS Displacement 0.089417 0.001200 NO Predicted change in Energy=-1.619029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877663 -1.326815 -0.228966 2 6 0 -1.598143 -1.545579 0.280429 3 6 0 -2.547899 0.998848 0.257664 4 6 0 -3.364624 -0.010988 -0.241627 5 1 0 -3.426420 -2.128425 -0.743523 6 1 0 -4.300796 0.225912 -0.766747 7 1 0 -2.813450 2.057587 0.100550 8 1 0 -1.092039 -2.515024 0.142776 9 6 0 -1.627821 0.718240 1.395164 10 1 0 -0.770543 1.445227 1.390584 11 1 0 -2.198784 0.911779 2.346245 12 6 0 -1.101525 -0.708883 1.408691 13 1 0 0.022675 -0.703781 1.419473 14 1 0 -1.426406 -1.211983 2.362479 15 6 0 -0.030009 1.670297 -0.888472 16 6 0 -1.160353 0.844514 -1.397733 17 6 0 -0.708871 -0.491584 -1.419931 18 6 0 0.696629 -0.490051 -0.932043 19 8 0 1.067256 0.830980 -0.609075 20 1 0 -1.896717 1.293912 -2.066076 21 1 0 -1.069396 -1.266116 -2.099634 22 8 0 0.137542 2.859432 -0.675349 23 8 0 1.550607 -1.344520 -0.761353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394458 0.000000 3 C 2.398804 2.716001 0.000000 4 C 1.403100 2.397492 1.391437 0.000000 5 H 1.099309 2.175036 3.399119 2.176984 0.000000 6 H 2.173816 3.396924 2.172440 1.099223 2.511569 7 H 3.401011 3.806854 1.102783 2.167920 4.314034 8 H 2.176807 1.102231 3.805262 3.403322 2.526721 9 C 2.895195 2.523567 1.489695 2.495464 3.989040 10 H 3.840198 3.295799 2.154475 3.393219 4.937519 11 H 3.479065 3.266034 2.119348 2.984588 4.505175 12 C 2.493677 1.489854 2.516586 2.886559 3.471636 13 H 3.393742 2.152463 3.294935 3.835754 4.313284 14 H 2.972360 2.115589 3.252041 3.461278 3.806202 15 C 4.186498 3.763939 2.846796 3.790091 5.097736 16 C 3.004969 2.953038 2.165512 2.631972 3.794920 17 C 2.611449 2.189277 2.901333 2.944893 3.243739 18 C 3.737654 2.801822 3.762869 4.147282 4.440647 19 O 4.512533 3.680163 3.721392 4.526089 5.382311 20 H 3.347452 3.695665 2.431228 2.680695 3.975113 21 H 2.602482 2.454052 3.587880 3.208676 2.852748 22 O 5.178357 4.830139 3.397629 4.548911 6.130676 23 O 4.460193 3.322703 4.829857 5.119366 5.038414 6 7 8 9 10 6 H 0.000000 7 H 2.513849 0.000000 8 H 4.316953 4.886084 0.000000 9 C 3.472901 2.208075 3.508495 0.000000 10 H 4.313178 2.492518 4.164610 1.124037 0.000000 11 H 3.818323 2.594964 4.221746 1.126060 1.799368 12 C 3.980164 3.506462 2.205624 1.521134 2.179465 13 H 4.933183 4.172328 2.480553 2.178732 2.290910 14 H 4.485724 4.210737 2.595535 2.168416 2.904394 15 C 4.510066 2.979212 4.439403 2.945236 2.406896 16 C 3.262392 2.539513 3.696530 2.834563 2.878806 17 C 3.720669 3.638597 2.585185 3.198891 3.413801 18 C 5.051157 4.458404 2.907764 3.504130 3.360430 19 O 5.404346 4.131345 4.052602 3.360525 2.784500 20 H 2.934021 2.473432 4.475995 3.519075 3.638636 21 H 3.800616 4.350808 2.566844 4.057477 4.429709 22 O 5.161650 3.154890 5.573686 3.462403 2.663207 23 O 6.058482 5.600197 3.028383 4.359811 4.219154 11 12 13 14 15 11 H 0.000000 12 C 2.170145 0.000000 13 H 2.898934 1.124263 0.000000 14 H 2.259911 1.126219 1.802045 0.000000 15 C 3.967660 3.476436 3.311440 4.563568 0.000000 16 C 3.885902 3.208195 3.425408 4.294085 1.489612 17 C 4.286414 2.864000 2.939796 3.916689 2.327453 18 C 4.593007 2.959777 2.455508 3.985266 2.279694 19 O 4.405389 3.338588 2.749845 4.384311 1.409434 20 H 4.439127 4.088707 4.452403 5.110069 2.238977 21 H 5.077852 3.552447 3.727325 4.476700 3.342119 22 O 4.287400 4.314091 4.134968 5.315144 1.219646 23 O 5.367120 3.485244 2.738817 4.317233 3.406410 16 17 18 19 20 16 C 0.000000 17 C 1.410492 0.000000 18 C 2.333734 1.487773 0.000000 19 O 2.363135 2.358239 1.409537 0.000000 20 H 1.091271 2.239750 3.345743 3.335010 0.000000 21 H 2.226139 1.091730 2.254860 3.344377 2.690600 22 O 2.503251 3.535552 3.405511 2.232348 2.919450 23 O 3.542055 2.503291 1.220054 2.233746 4.532954 21 22 23 21 H 0.000000 22 O 4.528292 0.000000 23 O 2.943053 4.435917 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291337 0.718945 -0.650454 2 6 0 1.365911 1.346454 0.182812 3 6 0 1.370329 -1.368011 0.091583 4 6 0 2.289596 -0.683373 -0.697288 5 1 0 2.896991 1.298900 -1.361311 6 1 0 2.896475 -1.211223 -1.446529 7 1 0 1.212472 -2.450138 -0.050587 8 1 0 1.191829 2.432966 0.118768 9 6 0 0.972441 -0.818742 1.417924 10 1 0 -0.037945 -1.211892 1.714590 11 1 0 1.700296 -1.216367 2.179587 12 6 0 0.975930 0.701564 1.467996 13 1 0 -0.030816 1.077475 1.798331 14 1 0 1.714053 1.042487 2.247301 15 6 0 -1.446777 -1.119653 -0.234726 16 6 0 -0.309985 -0.714170 -1.107783 17 6 0 -0.279980 0.696002 -1.105941 18 6 0 -1.397502 1.159502 -0.240042 19 8 0 -2.071367 0.035099 0.278050 20 1 0 0.005363 -1.370844 -1.920314 21 1 0 0.099340 1.318113 -1.918941 22 8 0 -1.927245 -2.186264 0.110277 23 8 0 -1.830869 2.248590 0.098501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2155820 0.8833302 0.6780166 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5857864384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998980 0.034578 0.002292 0.028933 Ang= 5.17 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) = -0.500864335974E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000519018 0.003982676 0.001946123 2 6 -0.004165355 0.001476551 -0.000799327 3 6 -0.000667866 0.001859838 0.000092369 4 6 -0.000097088 -0.005918676 0.001195492 5 1 0.000348217 0.000409461 -0.000431764 6 1 0.000288790 0.000162737 -0.000446837 7 1 -0.000163909 -0.000058584 0.000870111 8 1 -0.000311298 0.000258903 -0.000417711 9 6 -0.000308806 0.000099742 -0.000800504 10 1 0.000008531 0.000021766 0.000071911 11 1 -0.000164571 -0.000076592 -0.000078792 12 6 0.001103419 -0.000723844 -0.000504469 13 1 0.000039047 0.000115162 -0.000204538 14 1 0.000167597 -0.000136129 0.000075589 15 6 -0.000386330 -0.001439408 0.000510404 16 6 0.004498338 -0.002609899 0.000231343 17 6 0.001334239 0.002651608 -0.002089498 18 6 -0.001761149 0.000832946 -0.000364506 19 8 0.000103754 0.000028536 0.000071212 20 1 -0.001770768 -0.000790590 0.000038810 21 1 0.000431384 -0.001342318 0.000772865 22 8 0.000253325 0.002008685 0.000146549 23 8 0.000701481 -0.000812571 0.000115168 ------------------------------------------------------------------- Cartesian Forces: Max 0.005918676 RMS 0.001442697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004421682 RMS 0.000748272 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20241 0.00220 0.00357 0.00659 0.00865 Eigenvalues --- 0.01100 0.01233 0.01627 0.01733 0.01948 Eigenvalues --- 0.02104 0.02273 0.02974 0.03192 0.03475 Eigenvalues --- 0.03527 0.03630 0.03800 0.03870 0.04272 Eigenvalues --- 0.04548 0.04686 0.04773 0.04850 0.05226 Eigenvalues --- 0.05782 0.06419 0.06758 0.07035 0.07138 Eigenvalues --- 0.07395 0.09070 0.09780 0.11691 0.12683 Eigenvalues --- 0.13819 0.14505 0.14983 0.21835 0.23751 Eigenvalues --- 0.27565 0.28828 0.29287 0.31617 0.31946 Eigenvalues --- 0.32179 0.32303 0.32586 0.33288 0.33938 Eigenvalues --- 0.34961 0.35495 0.36392 0.37489 0.37843 Eigenvalues --- 0.39218 0.42566 0.48755 0.52030 0.55378 Eigenvalues --- 0.72144 0.89284 1.13102 Eigenvectors required to have negative eigenvalues: A45 A44 D61 R10 D66 1 -0.35732 -0.32454 0.25241 -0.24904 -0.24578 R2 R20 R6 D57 D58 1 -0.23513 0.23504 -0.23486 0.19233 -0.18461 RFO step: Lambda0=3.877579707D-05 Lambda=-8.02480402D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03566885 RMS(Int)= 0.00081602 Iteration 2 RMS(Cart)= 0.00124032 RMS(Int)= 0.00026319 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00026319 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63514 -0.00209 0.00000 0.00524 0.00510 2.64025 R2 2.65148 -0.00442 0.00000 -0.01053 -0.01096 2.64051 R3 2.07739 -0.00027 0.00000 0.00035 0.00035 2.07775 R4 2.08291 -0.00032 0.00000 0.00011 0.00011 2.08302 R5 2.81542 -0.00029 0.00000 -0.00367 -0.00359 2.81183 R6 4.63749 0.00072 0.00000 -0.02831 -0.02827 4.60921 R7 2.62944 0.00107 0.00000 -0.00012 -0.00039 2.62904 R8 2.08396 -0.00014 0.00000 -0.00091 -0.00091 2.08304 R9 2.81512 -0.00082 0.00000 0.00295 0.00297 2.81809 R10 4.59435 0.00045 0.00000 -0.00749 -0.00753 4.58683 R11 2.07723 0.00000 0.00000 0.00063 0.00063 2.07786 R12 2.12412 0.00002 0.00000 0.00033 0.00033 2.12445 R13 2.12794 0.00000 0.00000 0.00009 0.00009 2.12803 R14 2.87453 0.00032 0.00000 0.00089 0.00100 2.87553 R15 2.12455 0.00004 0.00000 -0.00047 -0.00047 2.12408 R16 2.12825 0.00008 0.00000 0.00000 0.00000 2.12825 R17 2.81496 0.00021 0.00000 -0.00303 -0.00299 2.81197 R18 2.66344 -0.00009 0.00000 0.00077 0.00068 2.66413 R19 2.30480 0.00202 0.00000 0.00213 0.00213 2.30693 R20 2.66544 -0.00277 0.00000 -0.00137 -0.00093 2.66451 R21 2.06220 0.00173 0.00000 0.00271 0.00287 2.06508 R22 2.81148 -0.00076 0.00000 0.00278 0.00281 2.81430 R23 2.06307 0.00005 0.00000 0.00055 0.00077 2.06384 R24 2.66364 0.00025 0.00000 -0.00041 -0.00050 2.66314 R25 2.30557 0.00108 0.00000 0.00159 0.00159 2.30716 A1 2.05881 0.00126 0.00000 0.00613 0.00617 2.06498 A2 2.11137 -0.00058 0.00000 -0.01011 -0.01012 2.10125 A3 2.10176 -0.00071 0.00000 0.00358 0.00352 2.10529 A4 2.11026 -0.00023 0.00000 -0.01271 -0.01266 2.09760 A5 2.08793 -0.00028 0.00000 0.00217 0.00221 2.09015 A6 1.39545 0.00132 0.00000 0.05234 0.05194 1.44739 A7 2.02135 0.00046 0.00000 0.00554 0.00538 2.02673 A8 1.45062 -0.00094 0.00000 -0.05017 -0.04965 1.40096 A9 2.21266 -0.00039 0.00000 0.00397 0.00281 2.21547 A10 2.09937 0.00051 0.00000 0.00898 0.00901 2.10838 A11 2.09418 -0.00048 0.00000 -0.00252 -0.00234 2.09184 A12 1.47297 0.00062 0.00000 -0.03824 -0.03876 1.43421 A13 2.02456 -0.00005 0.00000 -0.00741 -0.00760 2.01696 A14 1.38148 0.00073 0.00000 0.04822 0.04861 1.43009 A15 2.19846 -0.00107 0.00000 -0.00006 -0.00065 2.19781 A16 2.06424 0.00011 0.00000 -0.00613 -0.00624 2.05799 A17 2.09671 0.00000 0.00000 -0.00123 -0.00122 2.09549 A18 2.11170 -0.00018 0.00000 0.00618 0.00621 2.11791 A19 1.92422 0.00019 0.00000 -0.00266 -0.00253 1.92169 A20 1.87485 -0.00003 0.00000 -0.00266 -0.00266 1.87218 A21 1.97927 -0.00036 0.00000 0.00626 0.00605 1.98532 A22 1.85354 -0.00002 0.00000 0.00156 0.00153 1.85507 A23 1.92085 0.00022 0.00000 -0.00195 -0.00207 1.91878 A24 1.90622 0.00000 0.00000 -0.00082 -0.00057 1.90566 A25 1.98758 -0.00026 0.00000 -0.00964 -0.00979 1.97779 A26 1.92104 -0.00002 0.00000 0.00559 0.00558 1.92662 A27 1.86954 0.00012 0.00000 0.00302 0.00312 1.87266 A28 1.91963 0.00042 0.00000 0.00106 0.00099 1.92062 A29 1.90374 -0.00023 0.00000 0.00274 0.00293 1.90667 A30 1.85705 -0.00003 0.00000 -0.00231 -0.00235 1.85470 A31 1.90541 -0.00062 0.00000 -0.00291 -0.00281 1.90260 A32 2.35248 0.00020 0.00000 0.00229 0.00223 2.35472 A33 2.02530 0.00042 0.00000 0.00063 0.00058 2.02587 A34 1.86253 0.00083 0.00000 0.00676 0.00665 1.86918 A35 2.08647 0.00040 0.00000 0.01725 0.01667 2.10314 A36 2.20986 -0.00093 0.00000 -0.01151 -0.01108 2.19878 A37 1.87156 0.00004 0.00000 -0.00632 -0.00643 1.86513 A38 2.18478 0.00051 0.00000 0.02053 0.02115 2.20593 A39 2.11399 -0.00018 0.00000 -0.01863 -0.01908 2.09491 A40 1.90129 0.00021 0.00000 0.00295 0.00304 1.90433 A41 2.35520 -0.00021 0.00000 -0.00267 -0.00272 2.35248 A42 2.02670 -0.00001 0.00000 -0.00028 -0.00033 2.02637 A43 1.88387 -0.00046 0.00000 -0.00032 -0.00035 1.88352 A44 1.09886 0.00198 0.00000 0.01965 0.01908 1.11794 A45 1.10193 0.00094 0.00000 -0.01005 -0.01072 1.09120 D1 -2.93818 0.00001 0.00000 -0.01209 -0.01182 -2.95001 D2 0.59470 0.00007 0.00000 0.00136 0.00153 0.59624 D3 -1.61799 -0.00017 0.00000 -0.03396 -0.03376 -1.65174 D4 0.04351 -0.00027 0.00000 -0.01457 -0.01443 0.02908 D5 -2.70679 -0.00020 0.00000 -0.00111 -0.00108 -2.70787 D6 1.36371 -0.00045 0.00000 -0.03643 -0.03637 1.32734 D7 -0.00384 0.00006 0.00000 0.00588 0.00592 0.00208 D8 2.98379 -0.00049 0.00000 -0.00218 -0.00230 2.98149 D9 -2.98645 0.00033 0.00000 0.00965 0.00984 -2.97661 D10 0.00118 -0.00023 0.00000 0.00159 0.00162 0.00280 D11 -0.57260 0.00008 0.00000 0.00034 0.00013 -0.57247 D12 -2.73740 -0.00026 0.00000 0.00170 0.00173 -2.73567 D13 1.53377 -0.00028 0.00000 -0.00009 -0.00011 1.53366 D14 2.94101 0.00028 0.00000 0.01707 0.01686 2.95788 D15 0.77621 -0.00006 0.00000 0.01844 0.01847 0.79468 D16 -1.23580 -0.00008 0.00000 0.01664 0.01663 -1.21917 D17 1.17366 0.00146 0.00000 0.08019 0.07985 1.25351 D18 -0.99114 0.00112 0.00000 0.08156 0.08145 -0.90969 D19 -3.00316 0.00110 0.00000 0.07976 0.07961 -2.92354 D20 1.96863 0.00054 0.00000 -0.04827 -0.04728 1.92136 D21 -2.16514 0.00022 0.00000 -0.06062 -0.06104 -2.22618 D22 -0.11933 -0.00003 0.00000 -0.09163 -0.09159 -0.21092 D23 2.94818 -0.00006 0.00000 -0.00224 -0.00246 2.94572 D24 -0.03806 0.00048 0.00000 0.00659 0.00657 -0.03150 D25 -0.58815 -0.00013 0.00000 -0.00666 -0.00688 -0.59503 D26 2.70879 0.00041 0.00000 0.00217 0.00215 2.71095 D27 1.65732 -0.00118 0.00000 -0.03284 -0.03308 1.62425 D28 -1.32892 -0.00064 0.00000 -0.02401 -0.02405 -1.35297 D29 2.72348 -0.00019 0.00000 0.00686 0.00678 2.73027 D30 -1.54726 -0.00013 0.00000 0.00585 0.00580 -1.54146 D31 0.56073 -0.00037 0.00000 0.00687 0.00701 0.56775 D32 -0.79655 -0.00013 0.00000 0.00617 0.00617 -0.79038 D33 1.21589 -0.00007 0.00000 0.00515 0.00519 1.22107 D34 -2.95930 -0.00031 0.00000 0.00618 0.00640 -2.95290 D35 0.86956 0.00021 0.00000 0.06578 0.06607 0.93563 D36 2.88200 0.00027 0.00000 0.06476 0.06509 2.94708 D37 -1.29319 0.00004 0.00000 0.06579 0.06630 -1.22689 D38 -1.88334 0.00010 0.00000 -0.04112 -0.04166 -1.92500 D39 2.26484 -0.00008 0.00000 -0.05010 -0.04967 2.21517 D40 0.26895 -0.00041 0.00000 -0.07511 -0.07524 0.19371 D41 0.00708 0.00005 0.00000 -0.00181 -0.00170 0.00538 D42 2.17265 0.00016 0.00000 -0.00073 -0.00079 2.17185 D43 -2.08003 0.00023 0.00000 -0.00133 -0.00137 -2.08140 D44 -2.15750 -0.00011 0.00000 -0.00140 -0.00121 -2.15871 D45 0.00806 0.00000 0.00000 -0.00032 -0.00030 0.00776 D46 2.03857 0.00007 0.00000 -0.00092 -0.00088 2.03769 D47 2.09728 -0.00021 0.00000 -0.00170 -0.00155 2.09573 D48 -2.02034 -0.00010 0.00000 -0.00062 -0.00064 -2.02098 D49 0.01017 -0.00004 0.00000 -0.00122 -0.00122 0.00895 D50 -0.00510 0.00001 0.00000 0.00335 0.00345 -0.00165 D51 -2.66468 -0.00023 0.00000 -0.01474 -0.01524 -2.67992 D52 3.13421 -0.00006 0.00000 0.00607 0.00628 3.14050 D53 0.47464 -0.00030 0.00000 -0.01203 -0.01241 0.46223 D54 0.01284 -0.00011 0.00000 -0.00815 -0.00828 0.00456 D55 -3.12696 -0.00006 0.00000 -0.01030 -0.01051 -3.13747 D56 -0.00428 0.00008 0.00000 0.00255 0.00251 -0.00176 D57 -2.65245 -0.00059 0.00000 0.01836 0.01851 -2.63394 D58 2.61090 0.00089 0.00000 0.03329 0.03299 2.64388 D59 -0.03728 0.00022 0.00000 0.04910 0.04898 0.01170 D60 -1.78927 -0.00003 0.00000 0.05087 0.05053 -1.73874 D61 1.93845 -0.00097 0.00000 0.02088 0.02051 1.95896 D62 0.01232 -0.00015 0.00000 -0.00763 -0.00769 0.00464 D63 -3.12939 -0.00031 0.00000 -0.00976 -0.00993 -3.13932 D64 2.68466 0.00072 0.00000 -0.00950 -0.00904 2.67562 D65 -0.45706 0.00055 0.00000 -0.01163 -0.01128 -0.46834 D66 -1.97086 0.00206 0.00000 0.02718 0.02725 -1.94361 D67 1.72750 0.00122 0.00000 0.03970 0.03980 1.76730 D68 -0.01548 0.00016 0.00000 0.00967 0.00981 -0.00567 D69 3.12621 0.00029 0.00000 0.01135 0.01158 3.13779 Item Value Threshold Converged? Maximum Force 0.004422 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.156235 0.001800 NO RMS Displacement 0.035464 0.001200 NO Predicted change in Energy=-4.159169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896775 -1.291495 -0.236741 2 6 0 -1.612693 -1.529052 0.259997 3 6 0 -2.545273 1.016797 0.269553 4 6 0 -3.377610 0.020452 -0.230477 5 1 0 -3.447302 -2.087298 -0.758765 6 1 0 -4.316100 0.265620 -0.748309 7 1 0 -2.793912 2.081811 0.131757 8 1 0 -1.131941 -2.509156 0.107304 9 6 0 -1.618779 0.713069 1.397929 10 1 0 -0.756893 1.434866 1.395246 11 1 0 -2.183921 0.899552 2.353938 12 6 0 -1.098171 -0.716765 1.395543 13 1 0 0.025834 -0.717490 1.399849 14 1 0 -1.417607 -1.229694 2.345929 15 6 0 -0.059459 1.663999 -0.897790 16 6 0 -1.161052 0.801408 -1.404405 17 6 0 -0.679124 -0.523640 -1.413698 18 6 0 0.723068 -0.476898 -0.914124 19 8 0 1.059914 0.857074 -0.608998 20 1 0 -1.925474 1.211235 -2.069155 21 1 0 -0.992135 -1.322231 -2.089747 22 8 0 0.072974 2.859608 -0.689781 23 8 0 1.595680 -1.308791 -0.721532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397157 0.000000 3 C 2.389163 2.711300 0.000000 4 C 1.397299 2.399262 1.391229 0.000000 5 H 1.099496 2.171475 3.392123 2.174064 0.000000 6 H 2.168131 3.397931 2.176266 1.099555 2.508215 7 H 3.394932 3.801323 1.102299 2.172814 4.312936 8 H 2.171568 1.102289 3.802128 3.399418 2.507775 9 C 2.885082 2.514366 1.491267 2.494977 3.979558 10 H 3.830864 3.287247 2.154129 3.392889 4.927850 11 H 3.467054 3.257147 2.118722 2.979414 4.495144 12 C 2.495926 1.487955 2.523331 2.895388 3.469556 13 H 3.398463 2.154684 3.300896 3.845250 4.312616 14 H 2.976901 2.116315 3.260321 3.470208 3.807134 15 C 4.149975 3.734780 2.821495 3.762536 5.056584 16 C 2.959124 2.899182 2.182795 2.627000 3.740108 17 C 2.625415 2.164176 2.947676 2.996310 3.246040 18 C 3.771694 2.818043 3.783420 4.186918 4.473198 19 O 4.517777 3.686676 3.714127 4.531537 5.385792 20 H 3.250358 3.609980 2.427244 2.628194 3.861788 21 H 2.657485 2.439090 3.667367 3.309104 2.895632 22 O 5.124092 4.796237 3.342379 4.492026 6.071984 23 O 4.518570 3.362376 4.851608 5.171231 5.102854 6 7 8 9 10 6 H 0.000000 7 H 2.527869 0.000000 8 H 4.309330 4.882595 0.000000 9 C 3.475930 2.203993 3.505062 0.000000 10 H 4.316238 2.482819 4.165905 1.124209 0.000000 11 H 3.817327 2.589964 4.215841 1.126106 1.800572 12 C 3.989517 3.507809 2.207570 1.521665 2.178529 13 H 4.943022 4.170745 2.494230 2.179737 2.290266 14 H 4.495724 4.214598 2.594238 2.171060 2.905206 15 C 4.482945 2.951570 4.424439 2.933611 2.407681 16 C 3.266781 2.581755 3.639498 2.840844 2.898734 17 C 3.780644 3.694474 2.541803 3.212109 3.425195 18 C 5.096276 4.473255 2.935037 3.499408 3.343399 19 O 5.410245 4.111043 4.080297 3.350207 2.766157 20 H 2.890314 2.521131 4.382691 3.516093 3.663013 21 H 3.920391 4.446232 2.501074 4.086442 4.449954 22 O 5.098644 3.082034 5.559748 3.439214 2.658177 23 O 6.117894 5.611845 3.093180 4.348883 4.188437 11 12 13 14 15 11 H 0.000000 12 C 2.170220 0.000000 13 H 2.899677 1.124013 0.000000 14 H 2.262960 1.126219 1.800262 0.000000 15 C 3.958718 3.465016 3.310274 4.554091 0.000000 16 C 3.896284 3.185673 3.402879 4.272727 1.488029 17 C 4.299415 2.846881 2.906989 3.895980 2.331504 18 C 4.585349 2.951103 2.428681 3.972044 2.279486 19 O 4.393547 3.339533 2.753914 4.384553 1.409796 20 H 4.441587 4.050402 4.422847 5.070408 2.249245 21 H 5.109110 3.539079 3.685003 4.456995 3.347867 22 O 4.266101 4.302395 4.142995 5.306577 1.220773 23 O 5.349830 3.476972 2.704499 4.300637 3.407057 16 17 18 19 20 16 C 0.000000 17 C 1.409998 0.000000 18 C 2.329023 1.489261 0.000000 19 O 2.359758 2.361814 1.409273 0.000000 20 H 1.092792 2.234459 3.346441 3.342160 0.000000 21 H 2.237871 1.092138 2.244682 3.339595 2.699999 22 O 2.503936 3.540632 3.406644 2.233992 2.934894 23 O 3.538195 2.504054 1.220897 2.233984 4.534881 21 22 23 21 H 0.000000 22 O 4.536754 0.000000 23 O 2.927282 4.437927 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.273462 0.751923 -0.660215 2 6 0 1.322327 1.377904 0.149439 3 6 0 1.408289 -1.331926 0.125374 4 6 0 2.318377 -0.644610 -0.671403 5 1 0 2.860916 1.336996 -1.382349 6 1 0 2.947096 -1.169636 -1.404943 7 1 0 1.274508 -2.420872 0.018778 8 1 0 1.135354 2.459641 0.049797 9 6 0 0.985375 -0.756748 1.434645 10 1 0 -0.015164 -1.172643 1.734312 11 1 0 1.720553 -1.113370 2.209530 12 6 0 0.940832 0.764185 1.450139 13 1 0 -0.078966 1.116526 1.765213 14 1 0 1.661064 1.148749 2.225862 15 6 0 -1.383624 -1.165622 -0.246646 16 6 0 -0.270950 -0.689568 -1.112417 17 6 0 -0.313806 0.719759 -1.104981 18 6 0 -1.456764 1.112659 -0.234824 19 8 0 -2.074601 -0.049807 0.268166 20 1 0 0.107516 -1.316113 -1.923834 21 1 0 0.013944 1.382224 -1.909025 22 8 0 -1.802408 -2.260354 0.094632 23 8 0 -1.943982 2.175256 0.117451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173203 0.8848619 0.6786938 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7653513585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.002617 0.001569 -0.018249 Ang= 2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502541203176E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002389320 -0.002057976 0.001920005 2 6 -0.003669224 -0.001182867 -0.002808468 3 6 0.001590018 0.000923849 0.001934217 4 6 -0.000864687 -0.002669595 -0.000146813 5 1 -0.000217127 0.000392770 -0.000226695 6 1 0.000342770 0.000721779 -0.000085614 7 1 0.000016033 -0.000177753 -0.000522672 8 1 0.000049174 -0.000170424 0.000604450 9 6 -0.000274812 0.000798470 -0.000474160 10 1 -0.000080394 0.000075687 0.000177556 11 1 -0.000054640 -0.000026943 -0.000033689 12 6 -0.000095497 0.000550519 -0.000049151 13 1 0.000036280 -0.000000147 -0.000201671 14 1 -0.000013262 0.000080220 0.000044588 15 6 -0.000079247 -0.000071771 -0.000705035 16 6 0.000936906 0.001058259 -0.001489705 17 6 0.000831870 0.002352942 0.001302353 18 6 0.000451644 -0.000552533 0.000540636 19 8 -0.000067679 -0.000158888 0.000326661 20 1 0.000198148 -0.000055046 0.000232649 21 1 -0.000961985 -0.000098613 0.000293773 22 8 0.000023826 -0.000274160 -0.000259177 23 8 -0.000487434 0.000542222 -0.000374038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669224 RMS 0.001006296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002998661 RMS 0.000599969 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18293 0.00180 0.00322 0.00725 0.00950 Eigenvalues --- 0.01128 0.01260 0.01646 0.01669 0.01813 Eigenvalues --- 0.01970 0.02271 0.03125 0.03459 0.03467 Eigenvalues --- 0.03631 0.03708 0.03801 0.04094 0.04216 Eigenvalues --- 0.04596 0.04726 0.04801 0.05233 0.05424 Eigenvalues --- 0.05769 0.06581 0.06793 0.07132 0.07235 Eigenvalues --- 0.07400 0.09097 0.09819 0.11717 0.13157 Eigenvalues --- 0.13852 0.14515 0.15000 0.22010 0.24380 Eigenvalues --- 0.27597 0.28842 0.29354 0.31691 0.32037 Eigenvalues --- 0.32179 0.32310 0.32588 0.33317 0.34179 Eigenvalues --- 0.35141 0.36111 0.36656 0.37528 0.38604 Eigenvalues --- 0.39176 0.42838 0.48762 0.52086 0.55392 Eigenvalues --- 0.72337 0.89495 1.13477 Eigenvectors required to have negative eigenvalues: A44 A45 R6 R2 D61 1 -0.34403 -0.32571 -0.26064 -0.25508 0.24458 D66 R10 R20 R7 D57 1 -0.24285 -0.23527 0.22599 0.20323 0.18842 RFO step: Lambda0=2.017041337D-05 Lambda=-4.30825117D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02027207 RMS(Int)= 0.00015725 Iteration 2 RMS(Cart)= 0.00025185 RMS(Int)= 0.00005600 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64025 -0.00300 0.00000 -0.01362 -0.01367 2.62657 R2 2.64051 0.00022 0.00000 -0.00014 -0.00016 2.64036 R3 2.07775 -0.00007 0.00000 0.00041 0.00041 2.07816 R4 2.08302 0.00009 0.00000 0.00043 0.00043 2.08345 R5 2.81183 0.00093 0.00000 0.00624 0.00628 2.81811 R6 4.60921 -0.00067 0.00000 -0.00668 -0.00657 4.60265 R7 2.62904 0.00211 0.00000 0.01136 0.01138 2.64043 R8 2.08304 -0.00011 0.00000 -0.00050 -0.00050 2.08254 R9 2.81809 -0.00109 0.00000 -0.00580 -0.00585 2.81224 R10 4.58683 0.00124 0.00000 0.03236 0.03224 4.61906 R11 2.07786 -0.00009 0.00000 0.00033 0.00033 2.07818 R12 2.12445 -0.00001 0.00000 0.00014 0.00014 2.12459 R13 2.12803 -0.00001 0.00000 -0.00014 -0.00014 2.12789 R14 2.87553 0.00045 0.00000 0.00095 0.00094 2.87647 R15 2.12408 0.00004 0.00000 0.00016 0.00016 2.12424 R16 2.12825 0.00000 0.00000 -0.00016 -0.00016 2.12809 R17 2.81197 -0.00041 0.00000 0.00051 0.00050 2.81247 R18 2.66413 0.00009 0.00000 -0.00044 -0.00045 2.66368 R19 2.30693 -0.00031 0.00000 0.00073 0.00073 2.30765 R20 2.66451 -0.00098 0.00000 -0.00254 -0.00250 2.66201 R21 2.06508 -0.00113 0.00000 -0.00252 -0.00241 2.06267 R22 2.81430 -0.00009 0.00000 -0.00096 -0.00095 2.81335 R23 2.06384 0.00173 0.00000 0.00201 0.00193 2.06577 R24 2.66314 -0.00020 0.00000 0.00109 0.00109 2.66423 R25 2.30716 -0.00078 0.00000 -0.00010 -0.00010 2.30706 A1 2.06498 -0.00045 0.00000 -0.00444 -0.00451 2.06048 A2 2.10125 0.00069 0.00000 0.01552 0.01553 2.11678 A3 2.10529 -0.00028 0.00000 -0.01164 -0.01160 2.09369 A4 2.09760 0.00001 0.00000 0.00745 0.00741 2.10501 A5 2.09015 0.00018 0.00000 -0.00046 -0.00045 2.08970 A6 1.44739 0.00062 0.00000 0.00921 0.00918 1.45657 A7 2.02673 -0.00019 0.00000 -0.00751 -0.00750 2.01923 A8 1.40096 0.00083 0.00000 0.01571 0.01567 1.41663 A9 2.21547 -0.00152 0.00000 -0.02096 -0.02096 2.19451 A10 2.10838 0.00005 0.00000 -0.00553 -0.00556 2.10282 A11 2.09184 -0.00072 0.00000 -0.00286 -0.00282 2.08903 A12 1.43421 0.00052 0.00000 -0.00027 -0.00030 1.43391 A13 2.01696 0.00063 0.00000 0.00722 0.00720 2.02416 A14 1.43009 -0.00075 0.00000 -0.00087 -0.00080 1.42928 A15 2.19781 0.00037 0.00000 0.00194 0.00186 2.19966 A16 2.05799 0.00082 0.00000 0.00684 0.00685 2.06485 A17 2.09549 0.00034 0.00000 0.00971 0.00969 2.10518 A18 2.11791 -0.00118 0.00000 -0.01713 -0.01712 2.10078 A19 1.92169 -0.00009 0.00000 0.00144 0.00146 1.92315 A20 1.87218 0.00044 0.00000 0.00333 0.00335 1.87553 A21 1.98532 -0.00059 0.00000 -0.00520 -0.00526 1.98006 A22 1.85507 -0.00013 0.00000 -0.00171 -0.00172 1.85335 A23 1.91878 0.00056 0.00000 0.00022 0.00022 1.91900 A24 1.90566 -0.00017 0.00000 0.00221 0.00225 1.90791 A25 1.97779 0.00070 0.00000 0.00642 0.00645 1.98424 A26 1.92662 -0.00002 0.00000 -0.00325 -0.00326 1.92336 A27 1.87266 -0.00043 0.00000 -0.00132 -0.00133 1.87133 A28 1.92062 -0.00043 0.00000 -0.00239 -0.00241 1.91821 A29 1.90667 0.00000 0.00000 -0.00062 -0.00061 1.90606 A30 1.85470 0.00016 0.00000 0.00089 0.00089 1.85559 A31 1.90260 0.00012 0.00000 -0.00041 -0.00043 1.90217 A32 2.35472 -0.00008 0.00000 -0.00013 -0.00013 2.35459 A33 2.02587 -0.00004 0.00000 0.00054 0.00055 2.02642 A34 1.86918 -0.00007 0.00000 0.00000 -0.00001 1.86917 A35 2.10314 -0.00021 0.00000 0.00382 0.00369 2.10684 A36 2.19878 0.00040 0.00000 -0.00861 -0.00849 2.19029 A37 1.86513 0.00034 0.00000 0.00123 0.00120 1.86634 A38 2.20593 -0.00040 0.00000 -0.01714 -0.01724 2.18869 A39 2.09491 0.00004 0.00000 0.00695 0.00691 2.10182 A40 1.90433 -0.00020 0.00000 -0.00094 -0.00094 1.90340 A41 2.35248 0.00007 0.00000 0.00131 0.00130 2.35378 A42 2.02637 0.00013 0.00000 -0.00036 -0.00037 2.02600 A43 1.88352 -0.00020 0.00000 0.00007 0.00004 1.88357 A44 1.11794 0.00021 0.00000 -0.01521 -0.01527 1.10267 A45 1.09120 0.00208 0.00000 0.01161 0.01155 1.10276 D1 -2.95001 -0.00019 0.00000 -0.00765 -0.00765 -2.95766 D2 0.59624 -0.00016 0.00000 -0.00445 -0.00443 0.59180 D3 -1.65174 0.00120 0.00000 0.01481 0.01482 -1.63692 D4 0.02908 -0.00051 0.00000 -0.01268 -0.01273 0.01634 D5 -2.70787 -0.00048 0.00000 -0.00947 -0.00951 -2.71738 D6 1.32734 0.00088 0.00000 0.00978 0.00974 1.33708 D7 0.00208 0.00005 0.00000 0.00629 0.00626 0.00834 D8 2.98149 -0.00024 0.00000 0.00074 0.00067 2.98216 D9 -2.97661 0.00028 0.00000 0.00870 0.00865 -2.96795 D10 0.00280 -0.00001 0.00000 0.00315 0.00306 0.00586 D11 -0.57247 -0.00021 0.00000 -0.00661 -0.00663 -0.57911 D12 -2.73567 -0.00015 0.00000 -0.00569 -0.00570 -2.74137 D13 1.53366 -0.00009 0.00000 -0.00431 -0.00432 1.52934 D14 2.95788 -0.00023 0.00000 -0.00682 -0.00684 2.95104 D15 0.79468 -0.00017 0.00000 -0.00591 -0.00590 0.78877 D16 -1.21917 -0.00011 0.00000 -0.00453 -0.00453 -1.22370 D17 1.25351 -0.00032 0.00000 -0.00992 -0.00994 1.24356 D18 -0.90969 -0.00026 0.00000 -0.00900 -0.00901 -0.91870 D19 -2.92354 -0.00019 0.00000 -0.00762 -0.00763 -2.93117 D20 1.92136 0.00035 0.00000 0.00001 -0.00017 1.92119 D21 -2.22618 -0.00002 0.00000 0.00119 0.00125 -2.22493 D22 -0.21092 0.00011 0.00000 -0.00002 -0.00014 -0.21106 D23 2.94572 -0.00025 0.00000 -0.00158 -0.00162 2.94410 D24 -0.03150 -0.00011 0.00000 0.00138 0.00134 -0.03015 D25 -0.59503 -0.00024 0.00000 -0.00337 -0.00337 -0.59839 D26 2.71095 -0.00010 0.00000 -0.00040 -0.00041 2.71054 D27 1.62425 0.00033 0.00000 -0.00199 -0.00209 1.62216 D28 -1.35297 0.00047 0.00000 0.00098 0.00087 -1.35210 D29 2.73027 0.00000 0.00000 -0.01051 -0.01053 2.71974 D30 -1.54146 0.00004 0.00000 -0.00995 -0.00995 -1.55142 D31 0.56775 -0.00023 0.00000 -0.00808 -0.00808 0.55967 D32 -0.79038 -0.00010 0.00000 -0.01488 -0.01490 -0.80529 D33 1.22107 -0.00006 0.00000 -0.01432 -0.01433 1.20675 D34 -2.95290 -0.00033 0.00000 -0.01246 -0.01245 -2.96535 D35 0.93563 -0.00041 0.00000 -0.00908 -0.00903 0.92659 D36 2.94708 -0.00036 0.00000 -0.00851 -0.00846 2.93863 D37 -1.22689 -0.00064 0.00000 -0.00665 -0.00658 -1.23347 D38 -1.92500 -0.00020 0.00000 -0.02169 -0.02173 -1.94673 D39 2.21517 -0.00032 0.00000 -0.01621 -0.01622 2.19895 D40 0.19371 -0.00062 0.00000 -0.02498 -0.02501 0.16870 D41 0.00538 -0.00041 0.00000 0.00729 0.00729 0.01267 D42 2.17185 -0.00025 0.00000 0.00588 0.00588 2.17773 D43 -2.08140 -0.00031 0.00000 0.00523 0.00522 -2.07617 D44 -2.15871 -0.00029 0.00000 0.00904 0.00906 -2.14966 D45 0.00776 -0.00014 0.00000 0.00763 0.00764 0.01540 D46 2.03769 -0.00019 0.00000 0.00699 0.00699 2.04468 D47 2.09573 -0.00035 0.00000 0.00970 0.00970 2.10544 D48 -2.02098 -0.00020 0.00000 0.00829 0.00829 -2.01269 D49 0.00895 -0.00025 0.00000 0.00764 0.00764 0.01659 D50 -0.00165 -0.00014 0.00000 -0.01054 -0.01052 -0.01217 D51 -2.67992 -0.00049 0.00000 0.00124 0.00122 -2.67870 D52 3.14050 0.00000 0.00000 -0.01672 -0.01670 3.12380 D53 0.46223 -0.00035 0.00000 -0.00494 -0.00496 0.45727 D54 0.00456 0.00011 0.00000 0.01192 0.01192 0.01647 D55 -3.13747 0.00000 0.00000 0.01679 0.01679 -3.12068 D56 -0.00176 0.00011 0.00000 0.00490 0.00487 0.00310 D57 -2.63394 0.00007 0.00000 0.01963 0.01942 -2.61452 D58 2.64388 0.00026 0.00000 -0.00325 -0.00325 2.64064 D59 0.01170 0.00023 0.00000 0.01148 0.01131 0.02301 D60 -1.73874 -0.00134 0.00000 -0.02058 -0.02074 -1.75948 D61 1.95896 -0.00158 0.00000 -0.00981 -0.01002 1.94894 D62 0.00464 -0.00004 0.00000 0.00225 0.00228 0.00692 D63 -3.13932 0.00019 0.00000 0.00982 0.00987 -3.12945 D64 2.67562 -0.00017 0.00000 -0.01964 -0.01973 2.65589 D65 -0.46834 0.00005 0.00000 -0.01207 -0.01214 -0.48048 D66 -1.94361 0.00028 0.00000 -0.00799 -0.00805 -1.95165 D67 1.76730 0.00019 0.00000 0.01122 0.01109 1.77838 D68 -0.00567 -0.00005 0.00000 -0.00886 -0.00888 -0.01455 D69 3.13779 -0.00023 0.00000 -0.01484 -0.01487 3.12292 Item Value Threshold Converged? Maximum Force 0.002999 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.102084 0.001800 NO RMS Displacement 0.020262 0.001200 NO Predicted change in Energy=-2.076738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906915 -1.304348 -0.234726 2 6 0 -1.630349 -1.547711 0.258263 3 6 0 -2.534728 1.010656 0.273486 4 6 0 -3.376169 0.011658 -0.222800 5 1 0 -3.472718 -2.084370 -0.764636 6 1 0 -4.312369 0.277142 -0.735098 7 1 0 -2.785853 2.074332 0.132049 8 1 0 -1.150402 -2.529656 0.113433 9 6 0 -1.608560 0.703402 1.397079 10 1 0 -0.736390 1.412775 1.386033 11 1 0 -2.163358 0.902893 2.356428 12 6 0 -1.108717 -0.734350 1.394157 13 1 0 0.015282 -0.748777 1.397912 14 1 0 -1.434837 -1.241928 2.345047 15 6 0 -0.059049 1.684888 -0.917947 16 6 0 -1.159043 0.810004 -1.407454 17 6 0 -0.672973 -0.512103 -1.395778 18 6 0 0.727619 -0.454753 -0.894323 19 8 0 1.058661 0.884903 -0.605528 20 1 0 -1.921212 1.199065 -2.085055 21 1 0 -0.984638 -1.307464 -2.077879 22 8 0 0.074434 2.886171 -0.743801 23 8 0 1.605533 -1.279452 -0.695340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389922 0.000000 3 C 2.399176 2.713553 0.000000 4 C 1.397217 2.389757 1.397253 0.000000 5 H 1.099715 2.174546 3.396573 2.167082 0.000000 6 H 2.174117 3.392652 2.171471 1.099728 2.506517 7 H 3.400685 3.803987 1.102033 2.174630 4.309366 8 H 2.169777 1.102516 3.804706 3.394904 2.522388 9 C 2.894749 2.522873 1.488171 2.495387 3.989959 10 H 3.836769 3.291733 2.152553 3.394098 4.933852 11 H 3.484088 3.269840 2.118532 2.986239 4.514333 12 C 2.492323 1.491278 2.516835 2.883126 3.474398 13 H 3.393140 2.155271 3.295829 3.834958 4.315851 14 H 2.970881 2.118111 3.251963 3.454575 3.812190 15 C 4.184813 3.781818 2.828973 3.779710 5.087627 16 C 2.983427 2.924989 2.181360 2.637501 3.760813 17 C 2.639354 2.173684 2.927689 2.992902 3.272451 18 C 3.790345 2.843066 3.762195 4.184442 4.507250 19 O 4.544899 3.727535 3.701476 4.536160 5.419898 20 H 3.265334 3.622225 2.444302 2.644773 3.864145 21 H 2.663151 2.435615 3.647654 3.301639 2.918687 22 O 5.167983 4.854866 3.370483 4.521164 6.106472 23 O 4.535964 3.384118 4.829594 5.167941 5.142113 6 7 8 9 10 6 H 0.000000 7 H 2.512386 0.000000 8 H 4.312326 4.885874 0.000000 9 C 3.469648 2.205849 3.508607 0.000000 10 H 4.310045 2.492074 4.163374 1.124283 0.000000 11 H 3.816719 2.589909 4.223684 1.126032 1.799413 12 C 3.977465 3.506337 2.205701 1.522164 2.179183 13 H 4.932626 4.173573 2.486008 2.178461 2.288550 14 H 4.480519 4.209535 2.592151 2.170975 2.907746 15 C 4.483962 2.947816 4.474056 2.953582 2.416849 16 C 3.267946 2.571985 3.669674 2.842330 2.888865 17 C 3.782143 3.672623 2.564406 3.186350 3.383437 18 C 5.095341 4.449068 2.974518 3.471251 3.291050 19 O 5.406858 4.091338 4.129901 3.340277 2.732613 20 H 2.896542 2.535596 4.396687 3.531103 3.673953 21 H 3.922733 4.423201 2.514574 4.063029 4.411351 22 O 5.104032 3.099587 5.618386 3.490031 2.713766 23 O 6.119324 5.587192 3.132459 4.317444 4.130957 11 12 13 14 15 11 H 0.000000 12 C 2.172279 0.000000 13 H 2.897109 1.124098 0.000000 14 H 2.265200 1.126135 1.800863 0.000000 15 C 3.970034 3.507184 3.360276 4.594145 0.000000 16 C 3.896677 3.199467 3.417443 4.285762 1.488296 17 C 4.278143 2.832491 2.886938 3.886753 2.330663 18 C 4.557229 2.947448 2.418308 3.973585 2.279796 19 O 4.376633 3.364261 2.787709 4.409857 1.409558 20 H 4.457928 4.062408 4.435669 5.081418 2.250737 21 H 5.092951 3.521207 3.659658 4.446262 3.340109 22 O 4.307265 4.367938 4.219394 5.372158 1.221158 23 O 5.317938 3.468471 2.681831 4.299908 3.407007 16 17 18 19 20 16 C 0.000000 17 C 1.408675 0.000000 18 C 2.328607 1.488760 0.000000 19 O 2.359428 2.361075 1.409847 0.000000 20 H 1.091519 2.227397 3.342045 3.341757 0.000000 21 H 2.227905 1.093159 2.249388 3.339065 2.675801 22 O 2.504469 3.540050 3.407504 2.234479 2.937327 23 O 3.537769 2.504202 1.220842 2.234182 4.529049 21 22 23 21 H 0.000000 22 O 4.526364 0.000000 23 O 2.936186 4.438359 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315169 0.666160 -0.681051 2 6 0 1.396470 1.347675 0.108514 3 6 0 1.354866 -1.365064 0.160373 4 6 0 2.298588 -0.730647 -0.651552 5 1 0 2.928795 1.192475 -1.426591 6 1 0 2.899260 -1.313117 -1.365220 7 1 0 1.182584 -2.450140 0.074323 8 1 0 1.252893 2.434527 -0.008458 9 6 0 0.955384 -0.742024 1.451454 10 1 0 -0.066830 -1.098729 1.754528 11 1 0 1.665431 -1.116298 2.241200 12 6 0 0.987935 0.779570 1.425429 13 1 0 -0.013323 1.189075 1.731019 14 1 0 1.727300 1.147501 2.191030 15 6 0 -1.436573 -1.133666 -0.236388 16 6 0 -0.300740 -0.706433 -1.098003 17 6 0 -0.290303 0.702201 -1.101056 18 6 0 -1.418336 1.146056 -0.236798 19 8 0 -2.079235 0.011323 0.276291 20 1 0 0.054428 -1.344599 -1.909182 21 1 0 0.056361 1.331153 -1.925216 22 8 0 -1.907549 -2.209441 0.098449 23 8 0 -1.870923 2.228766 0.099890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193635 0.8783839 0.6740467 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3265379406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.008798 -0.000457 0.016878 Ang= 2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503165061401E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003258789 0.001177850 -0.001092318 2 6 0.003491202 -0.000910981 0.002291328 3 6 -0.003476162 -0.003640663 -0.001908959 4 6 0.001787219 0.005018198 0.001165124 5 1 0.000521470 -0.000420550 0.000174602 6 1 0.000201308 -0.000478184 -0.000215648 7 1 0.000047777 -0.000093309 -0.000174162 8 1 0.000038280 0.000195535 -0.000203371 9 6 0.000899195 -0.000268837 -0.000193596 10 1 0.000038150 0.000027228 0.000069053 11 1 -0.000139626 -0.000241321 -0.000034240 12 6 0.000083237 -0.000438931 -0.000316636 13 1 -0.000061231 -0.000134302 -0.000001412 14 1 -0.000019775 0.000085889 -0.000002704 15 6 -0.000293636 0.001077794 0.000197422 16 6 0.000762822 0.000269702 0.000014668 17 6 0.000926052 0.000405995 -0.001699919 18 6 0.000380547 -0.000760488 0.000375110 19 8 -0.000063202 -0.000192574 0.000049053 20 1 -0.000891867 0.000930937 0.000499761 21 1 -0.000134832 -0.000697082 0.001278381 22 8 -0.000237421 -0.001487943 -0.000142915 23 8 -0.000600716 0.000576035 -0.000128622 ------------------------------------------------------------------- Cartesian Forces: Max 0.005018198 RMS 0.001240893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004106479 RMS 0.000575029 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17687 -0.00954 0.00191 0.00848 0.01078 Eigenvalues --- 0.01129 0.01198 0.01605 0.01670 0.01831 Eigenvalues --- 0.01987 0.02266 0.03391 0.03422 0.03491 Eigenvalues --- 0.03643 0.03687 0.03804 0.04109 0.04343 Eigenvalues --- 0.04601 0.04787 0.04802 0.05283 0.05503 Eigenvalues --- 0.06074 0.06613 0.06782 0.07129 0.07248 Eigenvalues --- 0.07407 0.09089 0.09863 0.11719 0.13441 Eigenvalues --- 0.13859 0.14512 0.15005 0.22039 0.26158 Eigenvalues --- 0.27591 0.28943 0.29435 0.31700 0.32038 Eigenvalues --- 0.32179 0.32311 0.32612 0.33337 0.34275 Eigenvalues --- 0.35173 0.36168 0.36820 0.37611 0.38896 Eigenvalues --- 0.39214 0.42978 0.48825 0.52118 0.55387 Eigenvalues --- 0.72381 0.89540 1.13721 Eigenvectors required to have negative eigenvalues: A44 A45 R6 R2 R10 1 -0.34093 -0.32430 -0.27450 -0.25689 -0.25604 D61 D66 R20 D58 R7 1 0.23841 -0.23084 0.22930 -0.18551 0.18445 RFO step: Lambda0=7.409538242D-06 Lambda=-9.55646231D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11216228 RMS(Int)= 0.00449084 Iteration 2 RMS(Cart)= 0.00645158 RMS(Int)= 0.00109802 Iteration 3 RMS(Cart)= 0.00001130 RMS(Int)= 0.00109799 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00109799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62657 0.00316 0.00000 0.07882 0.07858 2.70515 R2 2.64036 0.00091 0.00000 -0.02040 -0.02100 2.61935 R3 2.07816 -0.00005 0.00000 -0.00160 -0.00160 2.07656 R4 2.08345 -0.00013 0.00000 -0.00561 -0.00561 2.07784 R5 2.81811 -0.00125 0.00000 -0.01837 -0.01860 2.79951 R6 4.60265 0.00005 0.00000 -0.07091 -0.07103 4.53161 R7 2.64043 -0.00411 0.00000 -0.07292 -0.07322 2.56720 R8 2.08254 -0.00008 0.00000 0.00291 0.00291 2.08545 R9 2.81224 0.00109 0.00000 0.01465 0.01398 2.82621 R10 4.61906 -0.00051 0.00000 0.07116 0.07134 4.69040 R11 2.07818 -0.00019 0.00000 0.00067 0.00067 2.07886 R12 2.12459 0.00005 0.00000 0.00209 0.00209 2.12668 R13 2.12789 0.00000 0.00000 -0.00200 -0.00200 2.12589 R14 2.87647 -0.00017 0.00000 -0.00062 -0.00180 2.87467 R15 2.12424 -0.00006 0.00000 0.00054 0.00054 2.12477 R16 2.12809 -0.00004 0.00000 0.00087 0.00087 2.12896 R17 2.81247 -0.00055 0.00000 -0.00928 -0.00949 2.80298 R18 2.66368 0.00010 0.00000 0.00433 0.00408 2.66776 R19 2.30765 -0.00151 0.00000 -0.00420 -0.00420 2.30345 R20 2.66201 0.00068 0.00000 0.00892 0.01076 2.67277 R21 2.06267 0.00096 0.00000 0.01150 0.01227 2.07494 R22 2.81335 -0.00028 0.00000 0.00066 0.00094 2.81429 R23 2.06577 -0.00051 0.00000 -0.00107 0.00014 2.06592 R24 2.66423 -0.00019 0.00000 -0.00320 -0.00314 2.66108 R25 2.30706 -0.00084 0.00000 -0.00045 -0.00045 2.30660 A1 2.06048 0.00011 0.00000 0.01536 0.01382 2.07430 A2 2.11678 -0.00076 0.00000 -0.06265 -0.06186 2.05492 A3 2.09369 0.00065 0.00000 0.04185 0.04177 2.13546 A4 2.10501 0.00042 0.00000 -0.00083 -0.00176 2.10326 A5 2.08970 -0.00044 0.00000 -0.03123 -0.03076 2.05894 A6 1.45657 -0.00032 0.00000 0.06455 0.06362 1.52018 A7 2.01923 0.00009 0.00000 0.01125 0.01019 2.02942 A8 1.41663 -0.00019 0.00000 0.00889 0.01124 1.42787 A9 2.19451 0.00058 0.00000 -0.02336 -0.02407 2.17044 A10 2.10282 -0.00043 0.00000 -0.00608 -0.00575 2.09707 A11 2.08903 0.00050 0.00000 0.02894 0.02947 2.11849 A12 1.43391 0.00020 0.00000 -0.04236 -0.04330 1.39061 A13 2.02416 -0.00003 0.00000 -0.02388 -0.02432 1.99984 A14 1.42928 -0.00014 0.00000 0.06141 0.06334 1.49263 A15 2.19966 -0.00039 0.00000 -0.01818 -0.01936 2.18030 A16 2.06485 -0.00019 0.00000 -0.00746 -0.00915 2.05569 A17 2.10518 -0.00035 0.00000 -0.03213 -0.03144 2.07374 A18 2.10078 0.00056 0.00000 0.03799 0.03870 2.13948 A19 1.92315 -0.00004 0.00000 -0.01505 -0.01417 1.90897 A20 1.87553 -0.00041 0.00000 0.00866 0.00954 1.88508 A21 1.98006 0.00080 0.00000 0.01120 0.00811 1.98817 A22 1.85335 0.00018 0.00000 0.00038 -0.00001 1.85334 A23 1.91900 -0.00035 0.00000 -0.01027 -0.00987 1.90913 A24 1.90791 -0.00021 0.00000 0.00507 0.00633 1.91424 A25 1.98424 -0.00060 0.00000 -0.01100 -0.01393 1.97031 A26 1.92336 -0.00003 0.00000 0.00780 0.00885 1.93221 A27 1.87133 0.00037 0.00000 0.00256 0.00329 1.87463 A28 1.91821 0.00048 0.00000 0.00158 0.00208 1.92028 A29 1.90606 -0.00009 0.00000 0.00211 0.00340 1.90946 A30 1.85559 -0.00010 0.00000 -0.00258 -0.00304 1.85255 A31 1.90217 0.00016 0.00000 -0.00159 -0.00214 1.90003 A32 2.35459 -0.00013 0.00000 0.00250 0.00256 2.35714 A33 2.02642 -0.00003 0.00000 -0.00106 -0.00098 2.02544 A34 1.86917 -0.00026 0.00000 0.00395 0.00384 1.87301 A35 2.10684 -0.00014 0.00000 0.01192 0.01147 2.11830 A36 2.19029 0.00053 0.00000 -0.01027 -0.00944 2.18084 A37 1.86634 0.00012 0.00000 -0.00588 -0.00705 1.85929 A38 2.18869 0.00025 0.00000 -0.01966 -0.01929 2.16940 A39 2.10182 -0.00008 0.00000 -0.01463 -0.01676 2.08506 A40 1.90340 -0.00012 0.00000 0.00240 0.00274 1.90613 A41 2.35378 0.00007 0.00000 -0.00211 -0.00230 2.35148 A42 2.02600 0.00005 0.00000 -0.00031 -0.00049 2.02551 A43 1.88357 0.00010 0.00000 0.00030 0.00013 1.88370 A44 1.10267 0.00052 0.00000 -0.02673 -0.02842 1.07425 A45 1.10276 0.00011 0.00000 0.01429 0.01143 1.11419 D1 -2.95766 0.00026 0.00000 -0.06030 -0.05885 -3.01651 D2 0.59180 0.00007 0.00000 -0.00434 -0.00365 0.58815 D3 -1.63692 -0.00028 0.00000 -0.00817 -0.00545 -1.64237 D4 0.01634 0.00030 0.00000 -0.09291 -0.09185 -0.07551 D5 -2.71738 0.00011 0.00000 -0.03695 -0.03665 -2.75403 D6 1.33708 -0.00025 0.00000 -0.04078 -0.03845 1.29864 D7 0.00834 -0.00015 0.00000 0.03795 0.03787 0.04621 D8 2.98216 0.00006 0.00000 0.03098 0.02970 3.01186 D9 -2.96795 -0.00004 0.00000 0.08048 0.08287 -2.88508 D10 0.00586 0.00017 0.00000 0.07351 0.07470 0.08057 D11 -0.57911 0.00049 0.00000 -0.07275 -0.07271 -0.65182 D12 -2.74137 0.00032 0.00000 -0.07277 -0.07197 -2.81334 D13 1.52934 0.00025 0.00000 -0.07516 -0.07482 1.45452 D14 2.95104 0.00023 0.00000 -0.01732 -0.01765 2.93339 D15 0.78877 0.00006 0.00000 -0.01733 -0.01690 0.77187 D16 -1.22370 -0.00001 0.00000 -0.01972 -0.01975 -1.24345 D17 1.24356 0.00008 0.00000 -0.02470 -0.02658 1.21698 D18 -0.91870 -0.00008 0.00000 -0.02471 -0.02583 -0.94453 D19 -2.93117 -0.00015 0.00000 -0.02711 -0.02868 -2.95986 D20 1.92119 -0.00074 0.00000 -0.11697 -0.11840 1.80279 D21 -2.22493 -0.00019 0.00000 -0.13651 -0.13684 -2.36178 D22 -0.21106 -0.00012 0.00000 -0.12006 -0.12051 -0.33157 D23 2.94410 0.00032 0.00000 0.01796 0.01651 2.96061 D24 -0.03015 0.00021 0.00000 0.03188 0.03220 0.00205 D25 -0.59839 0.00045 0.00000 0.00975 0.00926 -0.58913 D26 2.71054 0.00033 0.00000 0.02367 0.02495 2.73549 D27 1.62216 0.00025 0.00000 -0.03007 -0.03342 1.58874 D28 -1.35210 0.00013 0.00000 -0.01615 -0.01773 -1.36982 D29 2.71974 0.00030 0.00000 -0.10512 -0.10620 2.61354 D30 -1.55142 0.00026 0.00000 -0.10770 -0.10839 -1.65980 D31 0.55967 0.00021 0.00000 -0.08829 -0.08835 0.47132 D32 -0.80529 0.00032 0.00000 -0.10968 -0.10977 -0.91505 D33 1.20675 0.00029 0.00000 -0.11227 -0.11196 1.09479 D34 -2.96535 0.00023 0.00000 -0.09285 -0.09192 -3.05727 D35 0.92659 -0.00014 0.00000 -0.05557 -0.05451 0.87209 D36 2.93863 -0.00017 0.00000 -0.05816 -0.05670 2.88193 D37 -1.23347 -0.00023 0.00000 -0.03874 -0.03666 -1.27013 D38 -1.94673 -0.00039 0.00000 -0.13619 -0.13570 -2.08243 D39 2.19895 0.00007 0.00000 -0.12513 -0.12336 2.07558 D40 0.16870 0.00029 0.00000 -0.13708 -0.13542 0.03328 D41 0.01267 0.00029 0.00000 0.13463 0.13429 0.14696 D42 2.17773 0.00018 0.00000 0.13804 0.13731 2.31503 D43 -2.07617 0.00028 0.00000 0.13704 0.13678 -1.93940 D44 -2.14966 0.00003 0.00000 0.15406 0.15449 -1.99517 D45 0.01540 -0.00008 0.00000 0.15748 0.15750 0.17290 D46 2.04468 0.00002 0.00000 0.15648 0.15697 2.20165 D47 2.10544 0.00013 0.00000 0.15652 0.15649 2.26193 D48 -2.01269 0.00002 0.00000 0.15993 0.15951 -1.85318 D49 0.01659 0.00012 0.00000 0.15893 0.15898 0.17557 D50 -0.01217 0.00004 0.00000 -0.05542 -0.05535 -0.06752 D51 -2.67870 -0.00036 0.00000 -0.06247 -0.06338 -2.74209 D52 3.12380 0.00020 0.00000 -0.08938 -0.08908 3.03472 D53 0.45727 -0.00020 0.00000 -0.09642 -0.09712 0.36015 D54 0.01647 -0.00007 0.00000 0.05038 0.05012 0.06660 D55 -3.12068 -0.00020 0.00000 0.07715 0.07663 -3.04405 D56 0.00310 0.00001 0.00000 0.03739 0.03753 0.04064 D57 -2.61452 -0.00052 0.00000 0.11733 0.11678 -2.49774 D58 2.64064 0.00018 0.00000 0.05289 0.05342 2.69405 D59 0.02301 -0.00034 0.00000 0.13282 0.13266 0.15567 D60 -1.75948 -0.00005 0.00000 -0.02922 -0.03090 -1.79038 D61 1.94894 -0.00026 0.00000 -0.04337 -0.04570 1.90324 D62 0.00692 -0.00005 0.00000 -0.00773 -0.00790 -0.00097 D63 -3.12945 -0.00022 0.00000 0.00034 -0.00013 -3.12957 D64 2.65589 0.00056 0.00000 -0.08487 -0.08366 2.57223 D65 -0.48048 0.00039 0.00000 -0.07680 -0.07589 -0.55637 D66 -1.95165 0.00033 0.00000 -0.03931 -0.03669 -1.98835 D67 1.77838 -0.00034 0.00000 0.04846 0.04954 1.82792 D68 -0.01455 0.00008 0.00000 -0.02707 -0.02671 -0.04126 D69 3.12292 0.00022 0.00000 -0.03344 -0.03287 3.09006 Item Value Threshold Converged? Maximum Force 0.004106 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.503351 0.001800 NO RMS Displacement 0.111794 0.001200 NO Predicted change in Energy=-3.084112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957290 -1.255490 -0.258217 2 6 0 -1.656302 -1.589447 0.236863 3 6 0 -2.508528 0.983549 0.296362 4 6 0 -3.380541 0.062677 -0.190591 5 1 0 -3.491714 -2.015316 -0.845219 6 1 0 -4.324935 0.342163 -0.680684 7 1 0 -2.734352 2.060378 0.210869 8 1 0 -1.245978 -2.599151 0.091485 9 6 0 -1.530073 0.636606 1.372922 10 1 0 -0.604417 1.265305 1.252918 11 1 0 -1.981852 0.928923 2.360852 12 6 0 -1.141408 -0.833821 1.402438 13 1 0 -0.024308 -0.935291 1.480057 14 1 0 -1.564735 -1.314317 2.329334 15 6 0 -0.117059 1.755398 -1.018338 16 6 0 -1.179814 0.805073 -1.427651 17 6 0 -0.643303 -0.499020 -1.318367 18 6 0 0.738276 -0.345390 -0.784022 19 8 0 1.008591 1.022134 -0.584535 20 1 0 -1.974568 1.101946 -2.124684 21 1 0 -0.864558 -1.316135 -2.010128 22 8 0 -0.001116 2.968778 -1.010163 23 8 0 1.643232 -1.116574 -0.507979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431502 0.000000 3 C 2.349944 2.711114 0.000000 4 C 1.386102 2.425949 1.358505 0.000000 5 H 1.098871 2.172786 3.356047 2.181502 0.000000 6 H 2.145094 3.419738 2.159937 1.100083 2.505800 7 H 3.356296 3.805797 1.103570 2.137648 4.277873 8 H 2.203703 1.099547 3.804175 3.423632 2.502321 9 C 2.877080 2.502375 1.495568 2.489619 3.975032 10 H 3.764830 3.207560 2.149425 3.352148 4.847797 11 H 3.547205 3.310514 2.131312 3.035882 4.607290 12 C 2.496599 1.481436 2.528884 2.890530 3.460033 13 H 3.424399 2.153337 3.354763 3.879602 4.312339 14 H 2.939063 2.112467 3.209970 3.397542 3.779211 15 C 4.208341 3.890088 2.836073 3.768392 5.063254 16 C 2.961911 2.954890 2.183931 2.631476 3.693062 17 C 2.655315 2.152659 2.878268 3.013279 3.261360 18 C 3.842130 2.885116 3.670837 4.181307 4.548100 19 O 4.585004 3.820563 3.625961 4.510014 5.435697 20 H 3.163375 3.594690 2.482055 2.607212 3.695414 21 H 2.729908 2.398026 3.648436 3.397353 2.957671 22 O 5.210454 5.007209 3.454745 4.531847 6.087091 23 O 4.609390 3.415454 4.721715 5.170074 5.223901 6 7 8 9 10 6 H 0.000000 7 H 2.505411 0.000000 8 H 4.327534 4.892926 0.000000 9 C 3.480697 2.197222 3.491836 0.000000 10 H 4.293398 2.500927 4.085896 1.125390 0.000000 11 H 3.883976 2.543399 4.258972 1.124971 1.799444 12 C 3.982107 3.511936 2.201346 1.521212 2.171875 13 H 4.979567 4.234290 2.487778 2.179374 2.287081 14 H 4.407135 4.152646 2.600071 2.173023 2.955559 15 C 4.451680 2.907608 4.633385 2.994399 2.374092 16 C 3.265583 2.584014 3.728390 2.827414 2.779990 17 C 3.829966 3.641643 2.600279 3.052711 3.118631 18 C 5.110725 4.340124 3.127814 3.280569 2.923403 19 O 5.377555 3.964876 4.319003 3.228790 2.457063 20 H 2.861228 2.636412 4.374971 3.556313 3.648588 21 H 4.060983 4.453066 2.491664 3.962466 4.168810 22 O 5.069820 3.128369 5.810779 3.668219 2.896089 23 O 6.146280 5.456465 3.302261 4.084274 3.718337 11 12 13 14 15 11 H 0.000000 12 C 2.175355 0.000000 13 H 2.843075 1.124382 0.000000 14 H 2.281909 1.126596 1.799402 0.000000 15 C 3.947080 3.689648 3.672926 4.767161 0.000000 16 C 3.874449 3.270604 3.580339 4.330694 1.483273 17 C 4.167420 2.786213 2.899080 3.849606 2.334384 18 C 4.348931 2.924446 2.460807 3.991950 2.280309 19 O 4.198421 3.466284 3.026703 4.535597 1.411718 20 H 4.488878 4.108763 4.576900 5.083755 2.258614 21 H 5.039256 3.457583 3.610049 4.395586 3.313113 22 O 4.409997 4.645500 4.630712 5.651730 1.218935 23 O 5.055243 3.388785 2.601123 4.287248 3.406951 16 17 18 19 20 16 C 0.000000 17 C 1.414371 0.000000 18 C 2.327421 1.489258 0.000000 19 O 2.355222 2.362450 1.408185 0.000000 20 H 1.098009 2.232825 3.354352 3.358223 0.000000 21 H 2.222204 1.093236 2.239366 3.317906 2.663149 22 O 2.499049 3.540200 3.403168 2.233851 2.936279 23 O 3.536681 2.503267 1.220602 2.232197 4.541370 21 22 23 21 H 0.000000 22 O 4.483966 0.000000 23 O 2.930066 4.432400 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387283 0.285833 -0.776874 2 6 0 1.569445 1.250781 -0.106637 3 6 0 1.209122 -1.393871 0.368888 4 6 0 2.202394 -1.058688 -0.495172 5 1 0 2.993790 0.630787 -1.625799 6 1 0 2.741137 -1.805515 -1.096993 7 1 0 0.913837 -2.450138 0.491251 8 1 0 1.609727 2.311698 -0.392705 9 6 0 0.845365 -0.508995 1.518410 10 1 0 -0.249389 -0.628869 1.750027 11 1 0 1.399885 -0.873408 2.426853 12 6 0 1.154096 0.962287 1.285810 13 1 0 0.268590 1.591906 1.575109 14 1 0 1.997897 1.279067 1.961730 15 6 0 -1.553189 -1.067802 -0.184852 16 6 0 -0.361507 -0.789560 -1.023049 17 6 0 -0.226395 0.615691 -1.109414 18 6 0 -1.310521 1.197934 -0.270634 19 8 0 -2.068444 0.155287 0.296308 20 1 0 -0.019554 -1.502404 -1.784985 21 1 0 0.106483 1.148733 -2.003966 22 8 0 -2.170461 -2.070142 0.131525 23 8 0 -1.668466 2.331915 0.004745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2315498 0.8706941 0.6672227 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2513397364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997586 0.053079 -0.000118 0.044782 Ang= 7.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.452390863804E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 0.034482614 -0.026265169 0.006592549 2 6 -0.030387904 0.014168290 -0.014733073 3 6 0.027829565 0.035823240 0.018132937 4 6 -0.025349177 -0.027425020 -0.016381705 5 1 -0.003383902 0.001157658 0.001603705 6 1 -0.000972110 0.002556375 -0.000058011 7 1 0.000926533 0.001484498 -0.000532824 8 1 0.000156345 0.000570035 -0.002918826 9 6 0.000711435 0.002103703 -0.001011697 10 1 -0.000473942 0.000275972 0.001545332 11 1 -0.000707203 -0.000765071 -0.000389325 12 6 0.000346474 0.002103665 0.004920635 13 1 -0.000094393 0.000071158 -0.000392121 14 1 -0.000038912 0.000333502 0.000489483 15 6 0.000473668 -0.002331301 -0.000793327 16 6 -0.006345001 -0.002439848 0.001068778 17 6 -0.000924994 -0.002497906 -0.003197821 18 6 0.000776079 -0.000806144 0.001140164 19 8 0.000889061 0.000640757 -0.001101786 20 1 0.003108043 0.000415314 0.003239622 21 1 -0.000793557 -0.001836160 0.000788492 22 8 -0.000418419 0.002844249 0.001643357 23 8 0.000189697 -0.000181797 0.000345462 ------------------------------------------------------------------- Cartesian Forces: Max 0.035823240 RMS 0.010425388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040384394 RMS 0.004902927 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17706 -0.00954 0.00230 0.00839 0.01076 Eigenvalues --- 0.01130 0.01211 0.01664 0.01758 0.01914 Eigenvalues --- 0.01989 0.02275 0.03416 0.03480 0.03587 Eigenvalues --- 0.03670 0.03799 0.04012 0.04114 0.04385 Eigenvalues --- 0.04634 0.04789 0.04795 0.05355 0.05557 Eigenvalues --- 0.06117 0.06721 0.06875 0.07072 0.07179 Eigenvalues --- 0.07417 0.09106 0.09877 0.11721 0.13527 Eigenvalues --- 0.13857 0.14497 0.14991 0.21983 0.27443 Eigenvalues --- 0.28088 0.29280 0.29791 0.31700 0.32035 Eigenvalues --- 0.32179 0.32311 0.32665 0.33416 0.34560 Eigenvalues --- 0.35237 0.36137 0.36970 0.37610 0.39097 Eigenvalues --- 0.39389 0.43092 0.48838 0.52171 0.55371 Eigenvalues --- 0.72375 0.89553 1.13722 Eigenvectors required to have negative eigenvalues: A44 A45 R6 R2 R10 1 0.34458 0.32718 0.27708 0.25803 0.25235 D61 R20 D66 R7 D58 1 -0.23475 -0.23095 0.22781 -0.18185 0.18089 RFO step: Lambda0=1.037772028D-04 Lambda=-1.61569816D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.06677639 RMS(Int)= 0.00271952 Iteration 2 RMS(Cart)= 0.00313041 RMS(Int)= 0.00074091 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00074089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70515 -0.02925 0.00000 -0.13347 -0.13348 2.57167 R2 2.61935 0.00904 0.00000 0.06563 0.06471 2.68407 R3 2.07656 -0.00001 0.00000 -0.00166 -0.00166 2.07491 R4 2.07784 -0.00008 0.00000 0.00763 0.00763 2.08548 R5 2.79951 0.00967 0.00000 0.02666 0.02743 2.82694 R6 4.53161 -0.00170 0.00000 -0.04828 -0.04815 4.48346 R7 2.56720 0.04038 0.00000 0.14042 0.13959 2.70679 R8 2.08545 0.00130 0.00000 -0.00408 -0.00408 2.08137 R9 2.82621 -0.00494 0.00000 -0.01932 -0.01969 2.80653 R10 4.69040 -0.00230 0.00000 -0.05997 -0.06012 4.63028 R11 2.07886 0.00151 0.00000 -0.00535 -0.00535 2.07351 R12 2.12668 -0.00040 0.00000 0.00211 0.00211 2.12879 R13 2.12589 -0.00026 0.00000 -0.00202 -0.00202 2.12387 R14 2.87467 0.00066 0.00000 -0.00411 -0.00357 2.87110 R15 2.12477 -0.00013 0.00000 -0.00315 -0.00315 2.12162 R16 2.12896 0.00028 0.00000 0.00025 0.00025 2.12921 R17 2.80298 0.00056 0.00000 -0.00402 -0.00395 2.79903 R18 2.66776 0.00008 0.00000 0.00103 0.00098 2.66874 R19 2.30345 0.00280 0.00000 -0.00330 -0.00330 2.30015 R20 2.67277 0.00237 0.00000 0.00850 0.00904 2.68181 R21 2.07494 -0.00447 0.00000 -0.00629 -0.00593 2.06901 R22 2.81429 0.00181 0.00000 0.00492 0.00491 2.81919 R23 2.06592 0.00104 0.00000 0.00947 0.00961 2.07553 R24 2.66108 0.00079 0.00000 0.00017 0.00006 2.66114 R25 2.30660 0.00033 0.00000 -0.01057 -0.01057 2.29604 A1 2.07430 -0.00015 0.00000 -0.03073 -0.03135 2.04295 A2 2.05492 0.00306 0.00000 0.06520 0.06547 2.12039 A3 2.13546 -0.00261 0.00000 -0.03276 -0.03234 2.10311 A4 2.10326 -0.00639 0.00000 -0.03317 -0.03323 2.07003 A5 2.05894 0.00626 0.00000 0.02928 0.02760 2.08654 A6 1.52018 -0.00003 0.00000 0.03761 0.03495 1.55513 A7 2.02942 -0.00016 0.00000 -0.00862 -0.00722 2.02220 A8 1.42787 -0.00131 0.00000 -0.07528 -0.07382 1.35405 A9 2.17044 -0.00087 0.00000 0.04837 0.04512 2.21555 A10 2.09707 0.00470 0.00000 0.00372 0.00452 2.10158 A11 2.11849 -0.00435 0.00000 -0.01928 -0.02039 2.09811 A12 1.39061 -0.00280 0.00000 -0.06747 -0.06766 1.32295 A13 1.99984 0.00010 0.00000 0.01472 0.01490 2.01474 A14 1.49263 0.00071 0.00000 0.07090 0.07066 1.56329 A15 2.18030 0.00303 0.00000 0.00278 0.00000 2.18030 A16 2.05569 -0.00323 0.00000 0.00355 0.00214 2.05783 A17 2.07374 0.00377 0.00000 0.01705 0.01751 2.09126 A18 2.13948 -0.00056 0.00000 -0.02590 -0.02536 2.11412 A19 1.90897 0.00031 0.00000 -0.00032 0.00020 1.90918 A20 1.88508 0.00224 0.00000 0.01544 0.01588 1.90096 A21 1.98817 -0.00384 0.00000 -0.01389 -0.01572 1.97244 A22 1.85334 -0.00072 0.00000 -0.00595 -0.00619 1.84715 A23 1.90913 0.00171 0.00000 -0.00729 -0.00749 1.90164 A24 1.91424 0.00048 0.00000 0.01275 0.01399 1.92823 A25 1.97031 0.00494 0.00000 0.00576 0.00438 1.97469 A26 1.93221 -0.00008 0.00000 -0.00005 0.00028 1.93249 A27 1.87463 -0.00272 0.00000 -0.01182 -0.01131 1.86332 A28 1.92028 -0.00369 0.00000 0.00056 0.00051 1.92079 A29 1.90946 0.00050 0.00000 -0.00402 -0.00315 1.90631 A30 1.85255 0.00086 0.00000 0.00946 0.00925 1.86180 A31 1.90003 -0.00001 0.00000 0.00106 0.00112 1.90115 A32 2.35714 -0.00002 0.00000 0.00081 0.00076 2.35790 A33 2.02544 0.00004 0.00000 -0.00161 -0.00165 2.02378 A34 1.87301 0.00064 0.00000 0.00122 0.00078 1.87379 A35 2.11830 0.00112 0.00000 0.01073 0.00974 2.12804 A36 2.18084 -0.00209 0.00000 0.00235 0.00331 2.18416 A37 1.85929 -0.00137 0.00000 -0.00515 -0.00551 1.85378 A38 2.16940 0.00390 0.00000 0.05914 0.06013 2.22953 A39 2.08506 -0.00225 0.00000 -0.04396 -0.04437 2.04068 A40 1.90613 0.00049 0.00000 0.00190 0.00182 1.90796 A41 2.35148 -0.00017 0.00000 -0.00161 -0.00161 2.34987 A42 2.02551 -0.00031 0.00000 -0.00015 -0.00015 2.02536 A43 1.88370 0.00026 0.00000 -0.00009 -0.00022 1.88348 A44 1.07425 -0.00139 0.00000 0.02223 0.02249 1.09673 A45 1.11419 -0.00139 0.00000 -0.02354 -0.02477 1.08942 D1 -3.01651 -0.00105 0.00000 -0.02568 -0.02630 -3.04281 D2 0.58815 -0.00040 0.00000 0.00588 0.00491 0.59306 D3 -1.64237 -0.00153 0.00000 -0.08539 -0.08597 -1.72833 D4 -0.07551 0.00020 0.00000 -0.02027 -0.02039 -0.09590 D5 -2.75403 0.00085 0.00000 0.01129 0.01081 -2.74322 D6 1.29864 -0.00028 0.00000 -0.07998 -0.08006 1.21858 D7 0.04621 0.00017 0.00000 0.05190 0.05178 0.09799 D8 3.01186 -0.00001 0.00000 0.01684 0.01679 3.02865 D9 -2.88508 -0.00184 0.00000 0.03448 0.03413 -2.85095 D10 0.08057 -0.00202 0.00000 -0.00059 -0.00086 0.07970 D11 -0.65182 -0.00515 0.00000 -0.12671 -0.12801 -0.77983 D12 -2.81334 -0.00389 0.00000 -0.13166 -0.13215 -2.94548 D13 1.45452 -0.00333 0.00000 -0.13619 -0.13689 1.31763 D14 2.93339 -0.00278 0.00000 -0.08940 -0.09042 2.84297 D15 0.77187 -0.00152 0.00000 -0.09435 -0.09455 0.67732 D16 -1.24345 -0.00096 0.00000 -0.09889 -0.09929 -1.34274 D17 1.21698 -0.00036 0.00000 -0.01008 -0.01038 1.20661 D18 -0.94453 0.00090 0.00000 -0.01502 -0.01451 -0.95904 D19 -2.95986 0.00146 0.00000 -0.01956 -0.01925 -2.97911 D20 1.80279 0.00785 0.00000 -0.01977 -0.01833 1.78446 D21 -2.36178 0.00153 0.00000 -0.05006 -0.04978 -2.41156 D22 -0.33157 0.00027 0.00000 -0.10408 -0.10499 -0.43656 D23 2.96061 -0.00161 0.00000 -0.00552 -0.00473 2.95588 D24 0.00205 -0.00187 0.00000 0.02619 0.02608 0.02812 D25 -0.58913 -0.00026 0.00000 -0.00455 -0.00407 -0.59320 D26 2.73549 -0.00053 0.00000 0.02716 0.02674 2.76223 D27 1.58874 0.00073 0.00000 -0.04670 -0.04549 1.54325 D28 -1.36982 0.00047 0.00000 -0.01499 -0.01468 -1.38450 D29 2.61354 -0.00285 0.00000 -0.12406 -0.12400 2.48954 D30 -1.65980 -0.00232 0.00000 -0.12291 -0.12257 -1.78238 D31 0.47132 -0.00261 0.00000 -0.10457 -0.10366 0.36766 D32 -0.91505 -0.00049 0.00000 -0.12500 -0.12514 -1.04019 D33 1.09479 0.00004 0.00000 -0.12386 -0.12371 0.97108 D34 -3.05727 -0.00025 0.00000 -0.10551 -0.10480 3.12111 D35 0.87209 0.00245 0.00000 -0.01421 -0.01371 0.85837 D36 2.88193 0.00297 0.00000 -0.01306 -0.01229 2.86964 D37 -1.27013 0.00268 0.00000 0.00528 0.00662 -1.26351 D38 -2.08243 0.00801 0.00000 0.01252 0.01163 -2.07080 D39 2.07558 0.00275 0.00000 0.01347 0.01437 2.08995 D40 0.03328 0.00129 0.00000 -0.05839 -0.05935 -0.02607 D41 0.14696 -0.00210 0.00000 0.12183 0.12210 0.26906 D42 2.31503 -0.00141 0.00000 0.12638 0.12606 2.44110 D43 -1.93940 -0.00219 0.00000 0.13580 0.13570 -1.80369 D44 -1.99517 -0.00110 0.00000 0.13751 0.13811 -1.85707 D45 0.17290 -0.00041 0.00000 0.14206 0.14207 0.31497 D46 2.20165 -0.00119 0.00000 0.15148 0.15171 2.35336 D47 2.26193 -0.00149 0.00000 0.14161 0.14198 2.40391 D48 -1.85318 -0.00080 0.00000 0.14616 0.14595 -1.70724 D49 0.17557 -0.00158 0.00000 0.15558 0.15559 0.33116 D50 -0.06752 -0.00002 0.00000 -0.02611 -0.02609 -0.09360 D51 -2.74209 0.00124 0.00000 -0.05417 -0.05462 -2.79670 D52 3.03472 0.00049 0.00000 -0.01750 -0.01734 3.01738 D53 0.36015 0.00176 0.00000 -0.04556 -0.04586 0.31428 D54 0.06660 -0.00038 0.00000 0.00063 0.00056 0.06716 D55 -3.04405 -0.00078 0.00000 -0.00619 -0.00636 -3.05041 D56 0.04064 0.00036 0.00000 0.03922 0.03915 0.07978 D57 -2.49774 0.00105 0.00000 0.04332 0.04286 -2.45488 D58 2.69405 0.00016 0.00000 0.07137 0.07098 2.76503 D59 0.15567 0.00086 0.00000 0.07548 0.07470 0.23037 D60 -1.79038 0.00287 0.00000 0.07230 0.07169 -1.71869 D61 1.90324 0.00340 0.00000 0.03880 0.03815 1.94139 D62 -0.00097 -0.00061 0.00000 -0.04020 -0.04019 -0.04116 D63 -3.12957 -0.00084 0.00000 -0.05482 -0.05485 3.09877 D64 2.57223 0.00126 0.00000 -0.00238 -0.00215 2.57008 D65 -0.55637 0.00103 0.00000 -0.01700 -0.01681 -0.57318 D66 -1.98835 -0.00095 0.00000 0.03345 0.03259 -1.95576 D67 1.82792 -0.00084 0.00000 0.01958 0.01933 1.84725 D68 -0.04126 0.00061 0.00000 0.02411 0.02426 -0.01700 D69 3.09006 0.00079 0.00000 0.03565 0.03585 3.12591 Item Value Threshold Converged? Maximum Force 0.040384 0.000450 NO RMS Force 0.004903 0.000300 NO Maximum Displacement 0.294312 0.001800 NO RMS Displacement 0.066764 0.001200 NO Predicted change in Energy=-1.192406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903186 -1.286358 -0.303443 2 6 0 -1.664583 -1.554322 0.192560 3 6 0 -2.471693 1.031494 0.340564 4 6 0 -3.373821 0.048019 -0.179653 5 1 0 -3.437241 -2.009392 -0.933995 6 1 0 -4.317925 0.340063 -0.656460 7 1 0 -2.726103 2.102066 0.292984 8 1 0 -1.234545 -2.557027 0.026569 9 6 0 -1.475488 0.658026 1.376790 10 1 0 -0.513370 1.212626 1.187678 11 1 0 -1.841683 1.012046 2.378652 12 6 0 -1.186671 -0.833153 1.412963 13 1 0 -0.089605 -1.008992 1.574241 14 1 0 -1.720478 -1.293194 2.292126 15 6 0 -0.166693 1.746161 -1.035579 16 6 0 -1.212571 0.770306 -1.419967 17 6 0 -0.638594 -0.524252 -1.326848 18 6 0 0.733362 -0.332776 -0.773041 19 8 0 0.977344 1.043084 -0.598238 20 1 0 -2.047930 1.043860 -2.072722 21 1 0 -0.786985 -1.375795 -2.004464 22 8 0 -0.076189 2.959965 -1.041179 23 8 0 1.637897 -1.079478 -0.456015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360867 0.000000 3 C 2.444048 2.712891 0.000000 4 C 1.420347 2.372242 1.432370 0.000000 5 H 1.097993 2.149076 3.435662 2.192258 0.000000 6 H 2.184343 3.368939 2.209233 1.097254 2.524395 7 H 3.445069 3.808685 1.101414 2.205002 4.349170 8 H 2.123175 1.103587 3.808755 3.377173 2.464641 9 C 2.939751 2.516474 1.485149 2.529485 4.037737 10 H 3.765579 3.157777 2.141364 3.377586 4.840652 11 H 3.688236 3.375886 2.133329 3.133963 4.759046 12 C 2.469386 1.495951 2.505640 2.845438 3.457862 13 H 3.393946 2.164944 3.370443 3.870335 4.301013 14 H 2.852337 2.116480 3.126835 3.262222 3.723985 15 C 4.149769 3.826903 2.778047 3.728534 4.981062 16 C 2.886982 2.865040 2.180155 2.594432 3.593333 17 C 2.599334 2.102926 2.925895 3.020765 3.192554 18 C 3.788709 2.859143 3.657011 4.167262 4.497874 19 O 4.535605 3.788358 3.574541 4.483080 5.377629 20 H 3.048233 3.468286 2.450240 2.516624 3.542489 21 H 2.716574 2.372544 3.759314 3.471153 2.927662 22 O 5.154360 4.942054 3.371447 4.482860 6.000223 23 O 4.548352 3.398897 4.688227 5.144409 5.181720 6 7 8 9 10 6 H 0.000000 7 H 2.557342 0.000000 8 H 4.285662 4.899273 0.000000 9 C 3.509225 2.196344 3.495385 0.000000 10 H 4.317042 2.547110 4.009807 1.126506 0.000000 11 H 3.974323 2.514032 4.317313 1.123902 1.795290 12 C 3.932391 3.498531 2.212718 1.519322 2.165480 13 H 4.967361 4.274509 2.470342 2.176834 2.294471 14 H 4.255400 4.066405 2.639347 2.169129 2.992667 15 C 4.399269 2.905568 4.559155 2.952373 2.312513 16 C 3.226651 2.645480 3.628236 2.811331 2.735753 17 C 3.838482 3.725466 2.513776 3.067219 3.058638 18 C 5.097235 4.362656 3.075602 3.237666 2.790525 19 O 5.342051 3.953636 4.271257 3.172600 2.332481 20 H 2.766587 2.678858 4.246764 3.517910 3.607432 21 H 4.150762 4.597169 2.391801 4.005414 4.118806 22 O 5.000423 3.088370 5.737515 3.619881 2.865680 23 O 6.125936 5.452313 3.266031 4.008897 3.547311 11 12 13 14 15 11 H 0.000000 12 C 2.183198 0.000000 13 H 2.793107 1.122713 0.000000 14 H 2.310046 1.126727 1.804405 0.000000 15 C 3.873176 3.699808 3.795784 4.767133 0.000000 16 C 3.857943 3.255341 3.659540 4.277340 1.481185 17 C 4.187883 2.811116 2.992102 3.854701 2.337157 18 C 4.286324 2.952206 2.577649 4.042151 2.280571 19 O 4.099970 3.499737 3.173178 4.592455 1.412235 20 H 4.456263 4.051536 4.620560 4.961950 2.260076 21 H 5.101556 3.483248 3.664425 4.397603 3.327177 22 O 4.313537 4.652283 4.753233 5.648361 1.217187 23 O 4.951493 3.395871 2.666678 4.344725 3.402451 16 17 18 19 20 16 C 0.000000 17 C 1.419155 0.000000 18 C 2.328510 1.491853 0.000000 19 O 2.354862 2.366150 1.408217 0.000000 20 H 1.094873 2.236411 3.364503 3.365470 0.000000 21 H 2.264621 1.098321 2.217148 3.307764 2.729354 22 O 2.495888 3.540859 3.401385 2.231718 2.936547 23 O 3.532148 2.499806 1.215011 2.227515 4.550563 21 22 23 21 H 0.000000 22 O 4.497996 0.000000 23 O 2.892326 4.426918 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341832 0.313608 -0.809293 2 6 0 1.559232 1.199244 -0.134649 3 6 0 1.147372 -1.422301 0.428954 4 6 0 2.189280 -1.060797 -0.485062 5 1 0 2.924432 0.617301 -1.689029 6 1 0 2.717660 -1.821969 -1.072768 7 1 0 0.876857 -2.479792 0.576083 8 1 0 1.587422 2.261877 -0.431163 9 6 0 0.777677 -0.508771 1.540015 10 1 0 -0.337700 -0.540421 1.694770 11 1 0 1.230664 -0.893344 2.493987 12 6 0 1.200987 0.929235 1.292455 13 1 0 0.397751 1.632305 1.640289 14 1 0 2.117964 1.156936 1.906311 15 6 0 -1.529675 -1.058388 -0.217983 16 6 0 -0.328890 -0.759820 -1.032157 17 6 0 -0.216656 0.652213 -1.119167 18 6 0 -1.297352 1.210016 -0.255120 19 8 0 -2.057995 0.152781 0.280371 20 1 0 0.063069 -1.469713 -1.767797 21 1 0 0.082000 1.250475 -1.990485 22 8 0 -2.142799 -2.067941 0.075998 23 8 0 -1.639575 2.330275 0.067612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2273892 0.8841857 0.6788374 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3022782118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005017 0.001592 0.003217 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.428356456054E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046619549 0.041635742 -0.010410814 2 6 0.041546435 -0.012552201 0.016552609 3 6 -0.023848970 -0.030292208 -0.016466585 4 6 0.027238192 0.000878108 0.006749344 5 1 -0.003300881 -0.000088327 0.001368636 6 1 0.000691694 0.001503553 0.001397892 7 1 -0.000232201 -0.001079662 -0.003319596 8 1 0.004050481 -0.000460076 0.001058790 9 6 0.002464150 -0.000822936 -0.000824768 10 1 -0.000530428 0.001045046 0.003388567 11 1 -0.001310514 -0.001777443 0.000305628 12 6 -0.000873582 -0.002227844 0.001704137 13 1 0.000147770 0.000180082 -0.001412416 14 1 0.000674281 0.000117533 0.000217415 15 6 0.001946528 -0.005821259 -0.002574100 16 6 -0.005483641 -0.002704340 0.000238245 17 6 0.001059101 -0.000405661 0.001195865 18 6 -0.007591525 0.006691741 -0.001078804 19 8 0.000845492 0.001341644 -0.001726658 20 1 0.003730743 0.001160428 -0.000836294 21 1 -0.003701447 0.003929084 0.000116530 22 8 -0.000271184 0.007522824 0.001451439 23 8 0.009369055 -0.007773827 0.002904938 ------------------------------------------------------------------- Cartesian Forces: Max 0.046619549 RMS 0.011582538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043454337 RMS 0.005845359 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17577 -0.01379 0.00260 0.00845 0.01096 Eigenvalues --- 0.01130 0.01212 0.01675 0.01744 0.01889 Eigenvalues --- 0.02006 0.02272 0.03424 0.03487 0.03580 Eigenvalues --- 0.03672 0.03802 0.04025 0.04135 0.04386 Eigenvalues --- 0.04640 0.04787 0.04790 0.05369 0.05566 Eigenvalues --- 0.06170 0.06741 0.06970 0.07127 0.07333 Eigenvalues --- 0.07445 0.09130 0.09897 0.11730 0.13555 Eigenvalues --- 0.13855 0.14500 0.14942 0.22041 0.27505 Eigenvalues --- 0.28427 0.29376 0.31685 0.31862 0.32032 Eigenvalues --- 0.32179 0.32312 0.32819 0.33841 0.34945 Eigenvalues --- 0.35903 0.36125 0.37291 0.38373 0.39150 Eigenvalues --- 0.42483 0.43519 0.48818 0.52381 0.55397 Eigenvalues --- 0.72437 0.89672 1.13723 Eigenvectors required to have negative eigenvalues: A44 A45 R6 R10 R2 1 0.34484 0.31417 0.28163 0.25590 0.25323 D61 R20 D66 R7 D57 1 -0.24238 -0.23220 0.23138 -0.18481 -0.18463 RFO step: Lambda0=3.519064603D-04 Lambda=-1.61731700D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.07221974 RMS(Int)= 0.00267255 Iteration 2 RMS(Cart)= 0.00323562 RMS(Int)= 0.00062356 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00062354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57167 0.04345 0.00000 0.13898 0.13898 2.71065 R2 2.68407 -0.02659 0.00000 -0.06513 -0.06488 2.61919 R3 2.07491 0.00088 0.00000 -0.00029 -0.00029 2.07461 R4 2.08548 0.00184 0.00000 -0.00155 -0.00155 2.08393 R5 2.82694 -0.00600 0.00000 -0.00124 -0.00104 2.82589 R6 4.48346 0.00027 0.00000 -0.05830 -0.05811 4.42534 R7 2.70679 -0.03292 0.00000 -0.10587 -0.10561 2.60118 R8 2.08137 -0.00085 0.00000 0.00256 0.00256 2.08393 R9 2.80653 0.00753 0.00000 0.00886 0.00840 2.81492 R10 4.63028 -0.00041 0.00000 -0.01043 -0.01064 4.61964 R11 2.07351 -0.00080 0.00000 0.00782 0.00782 2.08133 R12 2.12879 -0.00051 0.00000 -0.00356 -0.00356 2.12523 R13 2.12387 0.00014 0.00000 -0.00016 -0.00016 2.12371 R14 2.87110 -0.00203 0.00000 0.00549 0.00492 2.87602 R15 2.12162 -0.00009 0.00000 -0.00265 -0.00265 2.11897 R16 2.12921 -0.00020 0.00000 0.00021 0.00021 2.12942 R17 2.79903 0.00216 0.00000 0.00058 0.00070 2.79973 R18 2.66874 0.00063 0.00000 0.00340 0.00344 2.67218 R19 2.30015 0.00748 0.00000 0.00852 0.00852 2.30867 R20 2.68181 -0.00285 0.00000 -0.02305 -0.02278 2.65904 R21 2.06901 -0.00107 0.00000 -0.01385 -0.01356 2.05545 R22 2.81919 0.00202 0.00000 0.00519 0.00510 2.82430 R23 2.07553 -0.00338 0.00000 0.00077 0.00075 2.07628 R24 2.66114 0.00152 0.00000 -0.00097 -0.00106 2.66008 R25 2.29604 0.01251 0.00000 0.01396 0.01396 2.31000 A1 2.04295 -0.00036 0.00000 -0.00848 -0.00960 2.03335 A2 2.12039 0.00238 0.00000 0.06399 0.06459 2.18497 A3 2.10311 -0.00224 0.00000 -0.05681 -0.05624 2.04687 A4 2.07003 0.00796 0.00000 0.04092 0.04135 2.11138 A5 2.08654 -0.00715 0.00000 -0.06208 -0.06327 2.02327 A6 1.55513 -0.00164 0.00000 0.03638 0.03739 1.59252 A7 2.02220 -0.00080 0.00000 0.01054 0.01116 2.03336 A8 1.35405 0.00004 0.00000 -0.03872 -0.03886 1.31518 A9 2.21555 0.00571 0.00000 0.04329 0.04427 2.25983 A10 2.10158 -0.00560 0.00000 -0.04719 -0.04713 2.05445 A11 2.09811 0.00510 0.00000 0.03628 0.03533 2.13343 A12 1.32295 0.00163 0.00000 -0.01604 -0.01485 1.30809 A13 2.01474 -0.00001 0.00000 0.01957 0.02028 2.03502 A14 1.56329 -0.00194 0.00000 0.01917 0.01956 1.58285 A15 2.18030 -0.00035 0.00000 -0.04536 -0.04552 2.13478 A16 2.05783 0.00547 0.00000 0.02750 0.02666 2.08449 A17 2.09126 -0.00097 0.00000 0.07142 0.07209 2.16334 A18 2.11412 -0.00427 0.00000 -0.09633 -0.09617 2.01795 A19 1.90918 0.00096 0.00000 0.00994 0.01082 1.91999 A20 1.90096 -0.00158 0.00000 0.01275 0.01370 1.91466 A21 1.97244 0.00257 0.00000 -0.01527 -0.01827 1.95417 A22 1.84715 0.00000 0.00000 -0.01244 -0.01296 1.83418 A23 1.90164 -0.00111 0.00000 0.00765 0.00821 1.90985 A24 1.92823 -0.00099 0.00000 -0.00236 -0.00097 1.92726 A25 1.97469 -0.00672 0.00000 -0.01270 -0.01572 1.95896 A26 1.93249 0.00107 0.00000 0.00384 0.00491 1.93740 A27 1.86332 0.00275 0.00000 -0.00949 -0.00901 1.85431 A28 1.92079 0.00375 0.00000 0.01342 0.01432 1.93511 A29 1.90631 0.00025 0.00000 -0.01208 -0.01150 1.89481 A30 1.86180 -0.00084 0.00000 0.01778 0.01741 1.87921 A31 1.90115 0.00003 0.00000 -0.00222 -0.00232 1.89883 A32 2.35790 -0.00028 0.00000 0.00105 0.00098 2.35888 A33 2.02378 0.00026 0.00000 0.00175 0.00168 2.02546 A34 1.87379 -0.00018 0.00000 0.00421 0.00394 1.87773 A35 2.12804 -0.00242 0.00000 -0.01728 -0.01790 2.11015 A36 2.18416 0.00223 0.00000 0.02761 0.02798 2.21214 A37 1.85378 0.00141 0.00000 0.00130 0.00088 1.85466 A38 2.22953 -0.00480 0.00000 0.00509 0.00510 2.23463 A39 2.04068 0.00300 0.00000 0.00800 0.00818 2.04886 A40 1.90796 -0.00117 0.00000 -0.00195 -0.00231 1.90565 A41 2.34987 0.00044 0.00000 -0.00218 -0.00202 2.34785 A42 2.02536 0.00074 0.00000 0.00414 0.00430 2.02966 A43 1.88348 -0.00005 0.00000 -0.00253 -0.00288 1.88060 A44 1.09673 0.00152 0.00000 0.05817 0.05784 1.15457 A45 1.08942 -0.00006 0.00000 0.02685 0.02624 1.11566 D1 -3.04281 0.00328 0.00000 0.01718 0.01681 -3.02600 D2 0.59306 0.00343 0.00000 0.03736 0.03718 0.63024 D3 -1.72833 0.00113 0.00000 -0.01321 -0.01266 -1.74099 D4 -0.09590 0.00176 0.00000 0.00289 0.00253 -0.09337 D5 -2.74322 0.00191 0.00000 0.02307 0.02290 -2.72031 D6 1.21858 -0.00039 0.00000 -0.02750 -0.02693 1.19164 D7 0.09799 -0.00211 0.00000 -0.01334 -0.01314 0.08485 D8 3.02865 -0.00141 0.00000 -0.01188 -0.01053 3.01812 D9 -2.85095 -0.00115 0.00000 -0.01338 -0.01387 -2.86483 D10 0.07970 -0.00045 0.00000 -0.01191 -0.01126 0.06844 D11 -0.77983 0.00462 0.00000 -0.09410 -0.09366 -0.87349 D12 -2.94548 0.00386 0.00000 -0.10529 -0.10453 -3.05001 D13 1.31763 0.00276 0.00000 -0.12302 -0.12263 1.19500 D14 2.84297 0.00230 0.00000 -0.08353 -0.08377 2.75921 D15 0.67732 0.00154 0.00000 -0.09472 -0.09464 0.58268 D16 -1.34274 0.00044 0.00000 -0.11245 -0.11274 -1.45549 D17 1.20661 -0.00018 0.00000 -0.06228 -0.06292 1.14369 D18 -0.95904 -0.00094 0.00000 -0.07347 -0.07379 -1.03284 D19 -2.97911 -0.00204 0.00000 -0.09121 -0.09190 -3.07101 D20 1.78446 -0.00736 0.00000 -0.04438 -0.04413 1.74032 D21 -2.41156 0.00129 0.00000 -0.00607 -0.00618 -2.41774 D22 -0.43656 0.00079 0.00000 -0.01732 -0.01811 -0.45466 D23 2.95588 0.00067 0.00000 0.00711 0.00768 2.96356 D24 0.02812 -0.00047 0.00000 -0.01589 -0.01472 0.01341 D25 -0.59320 -0.00078 0.00000 0.03610 0.03649 -0.55671 D26 2.76223 -0.00192 0.00000 0.01309 0.01409 2.77632 D27 1.54325 0.00003 0.00000 -0.02244 -0.02299 1.52027 D28 -1.38450 -0.00111 0.00000 -0.04544 -0.04538 -1.42989 D29 2.48954 0.00449 0.00000 -0.09520 -0.09604 2.39350 D30 -1.78238 0.00414 0.00000 -0.09760 -0.09789 -1.88027 D31 0.36766 0.00349 0.00000 -0.10179 -0.10181 0.26585 D32 -1.04019 0.00176 0.00000 -0.08288 -0.08264 -1.12283 D33 0.97108 0.00142 0.00000 -0.08528 -0.08449 0.88659 D34 3.12111 0.00077 0.00000 -0.08947 -0.08841 3.03270 D35 0.85837 -0.00127 0.00000 -0.07150 -0.07128 0.78710 D36 2.86964 -0.00162 0.00000 -0.07389 -0.07313 2.79651 D37 -1.26351 -0.00227 0.00000 -0.07809 -0.07705 -1.34056 D38 -2.07080 -0.00604 0.00000 -0.03470 -0.03481 -2.10561 D39 2.08995 -0.00051 0.00000 0.01774 0.01807 2.10802 D40 -0.02607 0.00123 0.00000 -0.00422 -0.00410 -0.03017 D41 0.26906 0.00112 0.00000 0.14661 0.14635 0.41541 D42 2.44110 0.00046 0.00000 0.15262 0.15210 2.59320 D43 -1.80369 0.00174 0.00000 0.17478 0.17466 -1.62903 D44 -1.85707 -0.00103 0.00000 0.13868 0.13902 -1.71805 D45 0.31497 -0.00169 0.00000 0.14469 0.14477 0.45974 D46 2.35336 -0.00041 0.00000 0.16685 0.16733 2.52070 D47 2.40391 0.00018 0.00000 0.15057 0.15046 2.55437 D48 -1.70724 -0.00049 0.00000 0.15659 0.15621 -1.55103 D49 0.33116 0.00079 0.00000 0.17874 0.17877 0.50993 D50 -0.09360 0.00043 0.00000 -0.00541 -0.00529 -0.09889 D51 -2.79670 0.00052 0.00000 -0.04435 -0.04399 -2.84070 D52 3.01738 0.00096 0.00000 0.02014 0.02004 3.03743 D53 0.31428 0.00105 0.00000 -0.01880 -0.01866 0.29562 D54 0.06716 -0.00051 0.00000 -0.02824 -0.02836 0.03880 D55 -3.05041 -0.00092 0.00000 -0.04830 -0.04824 -3.09865 D56 0.07978 -0.00019 0.00000 0.03430 0.03417 0.11395 D57 -2.45488 -0.00108 0.00000 0.00726 0.00684 -2.44804 D58 2.76503 -0.00180 0.00000 0.06023 0.06061 2.82564 D59 0.23037 -0.00269 0.00000 0.03319 0.03328 0.26365 D60 -1.71869 -0.00381 0.00000 0.00164 0.00101 -1.71768 D61 1.94139 -0.00277 0.00000 -0.03539 -0.03606 1.90533 D62 -0.04116 -0.00011 0.00000 -0.05262 -0.05257 -0.09373 D63 3.09877 0.00117 0.00000 -0.04138 -0.04152 3.05725 D64 2.57008 -0.00243 0.00000 -0.02985 -0.02956 2.54052 D65 -0.57318 -0.00115 0.00000 -0.01862 -0.01851 -0.59168 D66 -1.95576 0.00077 0.00000 0.04087 0.04098 -1.91478 D67 1.84725 0.00064 0.00000 0.01343 0.01330 1.86055 D68 -0.01700 0.00033 0.00000 0.04950 0.04934 0.03234 D69 3.12591 -0.00069 0.00000 0.04060 0.04056 -3.11672 Item Value Threshold Converged? Maximum Force 0.043454 0.000450 NO RMS Force 0.005845 0.000300 NO Maximum Displacement 0.286186 0.001800 NO RMS Displacement 0.072550 0.001200 NO Predicted change in Energy=-1.133355D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935790 -1.259027 -0.315702 2 6 0 -1.626151 -1.569957 0.179992 3 6 0 -2.499889 0.983943 0.369740 4 6 0 -3.364779 0.048694 -0.151781 5 1 0 -3.536310 -1.907672 -0.966767 6 1 0 -4.296018 0.449125 -0.582497 7 1 0 -2.804769 2.042972 0.329673 8 1 0 -1.167896 -2.555486 -0.006646 9 6 0 -1.453081 0.628594 1.368142 10 1 0 -0.486728 1.143904 1.112429 11 1 0 -1.740533 1.030058 2.377679 12 6 0 -1.221854 -0.873934 1.440274 13 1 0 -0.155395 -1.101989 1.701023 14 1 0 -1.871921 -1.298144 2.257112 15 6 0 -0.173507 1.758365 -1.105206 16 6 0 -1.195052 0.736176 -1.431675 17 6 0 -0.583678 -0.526333 -1.321077 18 6 0 0.782410 -0.282689 -0.765985 19 8 0 1.003983 1.104411 -0.674605 20 1 0 -2.063939 0.987766 -2.035680 21 1 0 -0.716312 -1.402020 -1.971282 22 8 0 -0.130409 2.979025 -1.131142 23 8 0 1.700868 -1.002803 -0.402493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434414 0.000000 3 C 2.385530 2.705888 0.000000 4 C 1.386015 2.398528 1.376484 0.000000 5 H 1.097839 2.253400 3.349904 2.126263 0.000000 6 H 2.199815 3.433115 2.102110 1.101394 2.505856 7 H 3.367027 3.803262 1.102769 2.126629 4.221788 8 H 2.213994 1.102768 3.800451 3.410149 2.636452 9 C 2.932041 2.505051 1.489592 2.510187 4.027938 10 H 3.716388 3.087518 2.151742 3.328797 4.789063 11 H 3.731333 3.406316 2.147223 3.162186 4.800040 12 C 2.483813 1.495399 2.496222 2.824537 3.495593 13 H 3.438377 2.166945 3.408823 3.880348 4.381416 14 H 2.784371 2.109198 3.027282 3.137733 3.679010 15 C 4.166314 3.852225 2.861336 3.743822 4.976689 16 C 2.873395 2.846325 2.238098 2.611220 3.561960 17 C 2.660836 2.104545 2.968444 3.071226 3.278973 18 C 3.870530 2.890173 3.696987 4.205501 4.618682 19 O 4.608303 3.847101 3.658181 4.524816 5.456396 20 H 2.960832 3.412155 2.444608 2.474492 3.419650 21 H 2.772629 2.341791 3.788713 3.525554 3.035971 22 O 5.147445 4.964832 3.442010 4.472933 5.958774 23 O 4.644543 3.424910 4.710611 5.179699 5.344644 6 7 8 9 10 6 H 0.000000 7 H 2.365635 0.000000 8 H 4.375436 4.892676 0.000000 9 C 3.452462 2.214936 3.479904 0.000000 10 H 4.226841 2.606596 3.924513 1.124621 0.000000 11 H 3.953559 2.520500 4.343851 1.123818 1.784894 12 C 3.910572 3.499627 2.219033 1.521926 2.172455 13 H 4.976462 4.334808 2.460477 2.188542 2.345263 14 H 4.122206 3.968410 2.683498 2.162871 3.031939 15 C 4.356883 3.010551 4.561244 3.005186 2.322407 16 C 3.227924 2.720524 3.586988 2.813739 2.672159 17 C 3.908771 3.776182 2.487268 3.053132 2.953142 18 C 5.134166 4.413277 3.089644 3.222166 2.678492 19 O 5.341151 4.049205 4.307908 3.230539 2.327503 20 H 2.717361 2.693916 4.180251 3.476802 3.524566 21 H 4.262600 4.639398 2.322543 3.977181 4.005461 22 O 4.904458 3.187848 5.742097 3.677011 2.920316 23 O 6.172774 5.487583 3.285928 3.967871 3.418906 11 12 13 14 15 11 H 0.000000 12 C 2.184706 0.000000 13 H 2.741560 1.121309 0.000000 14 H 2.335020 1.126839 1.814986 0.000000 15 C 3.887993 3.808871 4.007103 4.850983 0.000000 16 C 3.859416 3.292608 3.778033 4.266586 1.481556 17 C 4.176298 2.855373 3.106106 3.880554 2.331241 18 C 4.239242 3.038787 2.763487 4.149186 2.279199 19 O 4.105403 3.652521 3.443249 4.757947 1.414057 20 H 4.425394 4.032033 4.687490 4.867270 2.243510 21 H 5.086993 3.489006 3.726992 4.384694 3.321560 22 O 4.324673 4.759068 4.967540 5.727766 1.221696 23 O 4.868790 3.457557 2.807193 4.463804 3.410445 16 17 18 19 20 16 C 0.000000 17 C 1.407103 0.000000 18 C 2.321979 1.494553 0.000000 19 O 2.354678 2.365993 1.407654 0.000000 20 H 1.087696 2.234798 3.365692 3.358314 0.000000 21 H 2.256602 1.098720 2.225267 3.304994 2.744325 22 O 2.500831 3.539642 3.406663 2.238180 2.919219 23 O 3.531234 2.507981 1.222397 2.236077 4.561077 21 22 23 21 H 0.000000 22 O 4.499186 0.000000 23 O 2.909163 4.442911 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.350618 0.245011 -0.869004 2 6 0 1.535715 1.230248 -0.218784 3 6 0 1.225037 -1.363730 0.485903 4 6 0 2.196993 -1.064517 -0.441719 5 1 0 2.934275 0.410512 -1.783992 6 1 0 2.674023 -1.930107 -0.927789 7 1 0 1.010366 -2.428101 0.678596 8 1 0 1.517698 2.274747 -0.572046 9 6 0 0.809431 -0.397888 1.541035 10 1 0 -0.310459 -0.398911 1.644076 11 1 0 1.195476 -0.738694 2.539928 12 6 0 1.288791 1.014918 1.240284 13 1 0 0.569348 1.775071 1.642655 14 1 0 2.278611 1.174996 1.754479 15 6 0 -1.539024 -1.090380 -0.201479 16 6 0 -0.335734 -0.765954 -1.002634 17 6 0 -0.269366 0.634501 -1.122043 18 6 0 -1.353857 1.180751 -0.250734 19 8 0 -2.114002 0.114246 0.265246 20 1 0 0.098723 -1.498090 -1.679617 21 1 0 0.018035 1.226014 -2.002213 22 8 0 -2.113172 -2.119303 0.121341 23 8 0 -1.702540 2.304407 0.081035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2281836 0.8650380 0.6659854 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7553123949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.016225 -0.007090 -0.006750 Ang= 2.17 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) = -0.410471578403E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027108025 -0.010103751 0.006414802 2 6 -0.029233513 0.004124615 -0.011043983 3 6 0.014795134 0.014116077 0.011778775 4 6 -0.011974018 0.000812581 -0.005236900 5 1 0.005187873 -0.006948215 0.003051545 6 1 -0.003597275 -0.007804295 -0.002508184 7 1 0.005416844 0.002505310 -0.001147701 8 1 -0.002445488 0.001200079 0.000240833 9 6 0.001670120 -0.001000562 -0.000879411 10 1 0.000038478 0.000921235 0.002171735 11 1 -0.002518210 -0.002096471 -0.000069563 12 6 -0.002345002 -0.000161000 -0.002309434 13 1 -0.000032714 0.001279792 -0.001302299 14 1 0.002056969 -0.000465702 0.001409326 15 6 0.001260545 0.003057019 0.001386357 16 6 -0.002827523 0.006897982 -0.002328852 17 6 -0.000922826 -0.008579599 0.006082741 18 6 0.004618593 -0.002303498 0.001002204 19 8 -0.000139854 0.000293771 -0.000842655 20 1 -0.000078380 0.000811471 -0.004530267 21 1 -0.002648027 0.003815186 -0.000448113 22 8 0.000046128 -0.003289914 0.000544422 23 8 -0.003435877 0.002917888 -0.001435378 ------------------------------------------------------------------- Cartesian Forces: Max 0.029233513 RMS 0.006746778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032989681 RMS 0.004306183 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17625 -0.01046 0.00264 0.00856 0.01107 Eigenvalues --- 0.01139 0.01214 0.01663 0.01738 0.01880 Eigenvalues --- 0.02000 0.02287 0.03426 0.03494 0.03601 Eigenvalues --- 0.03694 0.03802 0.04118 0.04378 0.04585 Eigenvalues --- 0.04649 0.04797 0.04848 0.05494 0.05859 Eigenvalues --- 0.06538 0.06790 0.07056 0.07145 0.07433 Eigenvalues --- 0.07566 0.09150 0.09839 0.11731 0.13522 Eigenvalues --- 0.13873 0.14498 0.14788 0.22079 0.27509 Eigenvalues --- 0.28389 0.29362 0.31672 0.32017 0.32054 Eigenvalues --- 0.32179 0.32313 0.32836 0.33910 0.35055 Eigenvalues --- 0.35995 0.36186 0.37316 0.38517 0.39140 Eigenvalues --- 0.42929 0.48249 0.48780 0.52515 0.55429 Eigenvalues --- 0.72527 0.89714 1.13724 Eigenvectors required to have negative eigenvalues: A44 A45 R6 R2 R10 1 0.34571 0.31550 0.28201 0.25456 0.25402 D61 D66 R20 D57 D58 1 -0.24871 0.23314 -0.23058 -0.19062 0.18462 RFO step: Lambda0=5.129425307D-06 Lambda=-1.17535752D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.06751258 RMS(Int)= 0.00289318 Iteration 2 RMS(Cart)= 0.00300702 RMS(Int)= 0.00054205 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00054203 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71065 -0.03299 0.00000 -0.06755 -0.06781 2.64284 R2 2.61919 0.00955 0.00000 0.00428 0.00420 2.62339 R3 2.07461 -0.00054 0.00000 0.00342 0.00342 2.07804 R4 2.08393 -0.00213 0.00000 -0.00166 -0.00166 2.08227 R5 2.82589 -0.00009 0.00000 -0.01260 -0.01299 2.81290 R6 4.42534 -0.00253 0.00000 -0.01625 -0.01609 4.40925 R7 2.60118 0.02304 0.00000 0.05063 0.05073 2.65191 R8 2.08393 0.00095 0.00000 -0.00161 -0.00161 2.08232 R9 2.81492 -0.00230 0.00000 0.01273 0.01309 2.82801 R10 4.61964 0.00228 0.00000 0.07159 0.07139 4.69103 R11 2.08133 0.00119 0.00000 -0.00028 -0.00028 2.08106 R12 2.12523 -0.00004 0.00000 0.00061 0.00061 2.12583 R13 2.12371 -0.00017 0.00000 -0.00105 -0.00105 2.12266 R14 2.87602 -0.00106 0.00000 -0.00530 -0.00495 2.87107 R15 2.11897 -0.00059 0.00000 -0.00445 -0.00445 2.11451 R16 2.12942 0.00001 0.00000 0.00171 0.00171 2.13113 R17 2.79973 0.00096 0.00000 0.00129 0.00136 2.80109 R18 2.67218 -0.00048 0.00000 -0.00153 -0.00172 2.67046 R19 2.30867 -0.00330 0.00000 -0.00182 -0.00182 2.30685 R20 2.65904 0.00541 0.00000 0.00430 0.00454 2.66358 R21 2.05545 -0.00100 0.00000 0.00119 0.00139 2.05684 R22 2.82430 0.00110 0.00000 -0.00134 -0.00127 2.82303 R23 2.07628 0.00025 0.00000 -0.01063 -0.01086 2.06542 R24 2.66008 0.00015 0.00000 0.00048 0.00028 2.66037 R25 2.31000 -0.00473 0.00000 -0.00395 -0.00395 2.30604 A1 2.03335 0.00452 0.00000 0.01908 0.01848 2.05184 A2 2.18497 -0.01073 0.00000 -0.13025 -0.13051 2.05446 A3 2.04687 0.00648 0.00000 0.11532 0.11601 2.16289 A4 2.11138 -0.00457 0.00000 -0.00403 -0.00408 2.10730 A5 2.02327 0.00482 0.00000 0.00066 0.00060 2.02387 A6 1.59252 -0.00121 0.00000 -0.03459 -0.03424 1.55828 A7 2.03336 -0.00059 0.00000 0.00702 0.00730 2.04067 A8 1.31518 0.00163 0.00000 0.01012 0.00973 1.32491 A9 2.25983 -0.00229 0.00000 0.01930 0.01860 2.27843 A10 2.05445 0.00647 0.00000 0.04975 0.05012 2.10457 A11 2.13343 -0.00572 0.00000 -0.02404 -0.02474 2.10869 A12 1.30809 0.00077 0.00000 0.03265 0.03285 1.34094 A13 2.03502 -0.00050 0.00000 -0.01798 -0.01794 2.01708 A14 1.58285 -0.00161 0.00000 -0.01090 -0.01184 1.57101 A15 2.13478 0.00226 0.00000 -0.02249 -0.02239 2.11239 A16 2.08449 -0.00569 0.00000 -0.01626 -0.01638 2.06812 A17 2.16334 -0.00582 0.00000 -0.11318 -0.11334 2.05001 A18 2.01795 0.01160 0.00000 0.13067 0.13104 2.14899 A19 1.91999 -0.00063 0.00000 -0.01500 -0.01461 1.90538 A20 1.91466 0.00113 0.00000 0.01558 0.01599 1.93064 A21 1.95417 -0.00049 0.00000 0.01330 0.01210 1.96627 A22 1.83418 0.00017 0.00000 -0.00395 -0.00410 1.83008 A23 1.90985 0.00048 0.00000 0.00161 0.00218 1.91203 A24 1.92726 -0.00062 0.00000 -0.01285 -0.01283 1.91443 A25 1.95896 0.00274 0.00000 -0.02808 -0.02982 1.92914 A26 1.93740 0.00079 0.00000 0.03117 0.03182 1.96923 A27 1.85431 -0.00174 0.00000 -0.01549 -0.01532 1.83899 A28 1.93511 -0.00301 0.00000 0.00543 0.00627 1.94138 A29 1.89481 0.00105 0.00000 0.00080 0.00057 1.89537 A30 1.87921 0.00017 0.00000 0.00595 0.00579 1.88500 A31 1.89883 0.00031 0.00000 0.00154 0.00162 1.90045 A32 2.35888 0.00020 0.00000 -0.00072 -0.00076 2.35812 A33 2.02546 -0.00052 0.00000 -0.00081 -0.00086 2.02461 A34 1.87773 -0.00045 0.00000 -0.00252 -0.00274 1.87499 A35 2.11015 0.00175 0.00000 -0.00305 -0.00405 2.10610 A36 2.21214 -0.00119 0.00000 0.00424 0.00548 2.21762 A37 1.85466 -0.00122 0.00000 0.00196 0.00181 1.85647 A38 2.23463 -0.00007 0.00000 -0.03899 -0.03824 2.19639 A39 2.04886 0.00038 0.00000 0.02498 0.02421 2.07308 A40 1.90565 0.00057 0.00000 -0.00173 -0.00164 1.90401 A41 2.34785 -0.00009 0.00000 0.00322 0.00317 2.35102 A42 2.02966 -0.00047 0.00000 -0.00149 -0.00154 2.02812 A43 1.88060 0.00096 0.00000 0.00162 0.00137 1.88197 A44 1.15457 -0.00417 0.00000 -0.02421 -0.02437 1.13020 A45 1.11566 -0.00030 0.00000 0.02177 0.02131 1.13697 D1 -3.02600 -0.00095 0.00000 0.03326 0.03390 -2.99210 D2 0.63024 -0.00022 0.00000 0.02358 0.02374 0.65397 D3 -1.74099 0.00092 0.00000 0.02436 0.02476 -1.71623 D4 -0.09337 0.00151 0.00000 0.07229 0.07100 -0.02237 D5 -2.72031 0.00225 0.00000 0.06262 0.06083 -2.65948 D6 1.19164 0.00338 0.00000 0.06340 0.06186 1.25350 D7 0.08485 0.00065 0.00000 0.01051 0.01051 0.09537 D8 3.01812 0.00248 0.00000 0.03349 0.03330 3.05141 D9 -2.86483 0.00051 0.00000 0.00413 0.00209 -2.86274 D10 0.06844 0.00235 0.00000 0.02711 0.02487 0.09331 D11 -0.87349 -0.00285 0.00000 -0.07360 -0.07336 -0.94686 D12 -3.05001 -0.00154 0.00000 -0.08347 -0.08298 -3.13300 D13 1.19500 -0.00115 0.00000 -0.09784 -0.09747 1.09753 D14 2.75921 -0.00084 0.00000 -0.07959 -0.07978 2.67943 D15 0.58268 0.00046 0.00000 -0.08946 -0.08940 0.49329 D16 -1.45549 0.00086 0.00000 -0.10383 -0.10389 -1.55937 D17 1.14369 -0.00139 0.00000 -0.11006 -0.11026 1.03343 D18 -1.03284 -0.00009 0.00000 -0.11993 -0.11988 -1.15271 D19 -3.07101 0.00031 0.00000 -0.13430 -0.13437 3.07781 D20 1.74032 0.00552 0.00000 0.03301 0.03337 1.77369 D21 -2.41774 0.00089 0.00000 0.03760 0.03785 -2.37989 D22 -0.45466 0.00127 0.00000 0.05574 0.05668 -0.39799 D23 2.96356 -0.00028 0.00000 0.01049 0.01043 2.97399 D24 0.01341 -0.00013 0.00000 0.01634 0.01574 0.02915 D25 -0.55671 0.00050 0.00000 0.03071 0.03047 -0.52624 D26 2.77632 0.00065 0.00000 0.03656 0.03578 2.81210 D27 1.52027 0.00338 0.00000 0.02178 0.02140 1.54167 D28 -1.42989 0.00353 0.00000 0.02762 0.02671 -1.40318 D29 2.39350 -0.00074 0.00000 -0.08082 -0.08076 2.31275 D30 -1.88027 -0.00025 0.00000 -0.08520 -0.08503 -1.96530 D31 0.26585 -0.00058 0.00000 -0.08138 -0.08140 0.18445 D32 -1.12283 0.00147 0.00000 -0.04701 -0.04761 -1.17043 D33 0.88659 0.00196 0.00000 -0.05140 -0.05188 0.83471 D34 3.03270 0.00163 0.00000 -0.04758 -0.04825 2.98445 D35 0.78710 0.00048 0.00000 -0.09450 -0.09446 0.69264 D36 2.79651 0.00097 0.00000 -0.09888 -0.09873 2.69778 D37 -1.34056 0.00065 0.00000 -0.09507 -0.09510 -1.43566 D38 -2.10561 0.00557 0.00000 0.02147 0.02100 -2.08461 D39 2.10802 -0.00157 0.00000 -0.02940 -0.02999 2.07803 D40 -0.03017 -0.00066 0.00000 0.01080 0.00937 -0.02080 D41 0.41541 -0.00247 0.00000 0.08728 0.08739 0.50280 D42 2.59320 -0.00169 0.00000 0.11139 0.11143 2.70462 D43 -1.62903 -0.00260 0.00000 0.12230 0.12256 -1.50647 D44 -1.71805 -0.00168 0.00000 0.09629 0.09632 -1.62173 D45 0.45974 -0.00089 0.00000 0.12039 0.12035 0.58009 D46 2.52070 -0.00180 0.00000 0.13131 0.13148 2.65218 D47 2.55437 -0.00181 0.00000 0.10740 0.10719 2.66156 D48 -1.55103 -0.00102 0.00000 0.13150 0.13122 -1.41980 D49 0.50993 -0.00194 0.00000 0.14241 0.14236 0.65229 D50 -0.09889 0.00119 0.00000 0.02185 0.02189 -0.07700 D51 -2.84070 0.00132 0.00000 0.02374 0.02338 -2.81732 D52 3.03743 0.00034 0.00000 0.02346 0.02360 3.06102 D53 0.29562 0.00047 0.00000 0.02535 0.02508 0.32070 D54 0.03880 -0.00045 0.00000 -0.02881 -0.02889 0.00991 D55 -3.09865 0.00022 0.00000 -0.03007 -0.03023 -3.12888 D56 0.11395 -0.00140 0.00000 -0.00602 -0.00606 0.10790 D57 -2.44804 0.00020 0.00000 0.00411 0.00394 -2.44410 D58 2.82564 -0.00065 0.00000 -0.01036 -0.01069 2.81495 D59 0.26365 0.00095 0.00000 -0.00023 -0.00069 0.26295 D60 -1.71768 -0.00059 0.00000 -0.05311 -0.05322 -1.77091 D61 1.90533 -0.00082 0.00000 -0.04870 -0.04876 1.85657 D62 -0.09373 0.00110 0.00000 -0.01175 -0.01173 -0.10546 D63 3.05725 0.00080 0.00000 -0.01085 -0.01082 3.04642 D64 2.54052 -0.00039 0.00000 -0.04450 -0.04451 2.49601 D65 -0.59168 -0.00070 0.00000 -0.04360 -0.04360 -0.63529 D66 -1.91478 -0.00393 0.00000 -0.04906 -0.04978 -1.96457 D67 1.86055 -0.00174 0.00000 -0.02860 -0.02914 1.83141 D68 0.03234 -0.00027 0.00000 0.02524 0.02528 0.05761 D69 -3.11672 -0.00003 0.00000 0.02456 0.02459 -3.09213 Item Value Threshold Converged? Maximum Force 0.032990 0.000450 NO RMS Force 0.004306 0.000300 NO Maximum Displacement 0.301365 0.001800 NO RMS Displacement 0.067800 0.001200 NO Predicted change in Energy=-7.897749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.918849 -1.269068 -0.294829 2 6 0 -1.642435 -1.568325 0.192105 3 6 0 -2.493610 0.995388 0.373583 4 6 0 -3.374169 0.033842 -0.145434 5 1 0 -3.421917 -2.028091 -0.911301 6 1 0 -4.341336 0.289650 -0.605757 7 1 0 -2.760247 2.064486 0.361179 8 1 0 -1.172376 -2.541918 -0.020794 9 6 0 -1.420055 0.608614 1.341804 10 1 0 -0.446220 1.068426 1.016668 11 1 0 -1.623033 1.050039 2.354556 12 6 0 -1.256003 -0.896924 1.463167 13 1 0 -0.223455 -1.166213 1.799890 14 1 0 -1.984671 -1.277006 2.235428 15 6 0 -0.143331 1.799995 -1.126843 16 6 0 -1.194114 0.805011 -1.447781 17 6 0 -0.620094 -0.474837 -1.309209 18 6 0 0.749845 -0.263725 -0.752094 19 8 0 1.018354 1.117289 -0.700957 20 1 0 -2.046714 1.077988 -2.066846 21 1 0 -0.794190 -1.329149 -1.968324 22 8 0 -0.068809 3.018168 -1.153089 23 8 0 1.640677 -1.000663 -0.361598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398533 0.000000 3 C 2.399034 2.707408 0.000000 4 C 1.388240 2.383228 1.403330 0.000000 5 H 1.099651 2.143700 3.413812 2.200092 0.000000 6 H 2.133013 3.372347 2.207095 1.101248 2.512093 7 H 3.401188 3.804655 1.101916 2.181071 4.336612 8 H 2.178397 1.101891 3.796541 3.390866 2.473349 9 C 2.906999 2.471907 1.496518 2.522064 4.004517 10 H 3.646614 3.010529 2.147253 3.315679 4.707468 11 H 3.751885 3.395939 2.164520 3.217000 4.834945 12 C 2.448284 1.488524 2.509922 2.817898 3.407171 13 H 3.415197 2.181781 3.443904 3.892482 4.280601 14 H 2.697212 2.092166 2.981487 3.052464 3.540016 15 C 4.220769 3.915675 2.902150 3.810613 5.044782 16 C 2.933566 2.919408 2.245506 2.653950 3.643814 17 C 2.635155 2.120104 2.916060 3.032830 3.228179 18 C 3.831334 2.883833 3.656845 4.179005 4.532321 19 O 4.621819 3.884569 3.674695 4.558149 5.445518 20 H 3.067464 3.502753 2.482384 2.558164 3.588063 21 H 2.705249 2.333277 3.711607 3.440489 2.917322 22 O 5.219169 5.032073 3.507424 4.565849 6.063541 23 O 4.567908 3.377522 4.649413 5.124999 5.194963 6 7 8 9 10 6 H 0.000000 7 H 2.566096 0.000000 8 H 4.289786 4.887350 0.000000 9 C 3.525425 2.208462 3.441493 0.000000 10 H 4.290767 2.603175 3.825991 1.124942 0.000000 11 H 4.090332 2.509165 4.329843 1.123264 1.781901 12 C 3.899703 3.499582 2.217011 1.519305 2.172029 13 H 4.986343 4.352312 2.471417 2.188996 2.378377 14 H 4.010064 3.908951 2.711155 2.161693 3.058310 15 C 4.491761 3.021988 4.597225 3.023844 2.285076 16 C 3.298425 2.703958 3.638502 2.805603 2.588869 17 C 3.863538 3.717339 2.497569 2.973495 2.796711 18 C 5.123258 4.356684 3.069184 3.139085 2.516688 19 O 5.424051 4.037715 4.318763 3.221407 2.257786 20 H 2.832234 2.716176 4.249060 3.497415 3.474151 21 H 4.130296 4.561658 2.325233 3.886333 3.844428 22 O 5.098909 3.232083 5.780528 3.722406 2.941391 23 O 6.124460 5.411625 3.225660 3.854794 3.245904 11 12 13 14 15 11 H 0.000000 12 C 2.172545 0.000000 13 H 2.679226 1.118953 0.000000 14 H 2.357990 1.127744 1.817649 0.000000 15 C 3.856435 3.901226 4.167802 4.915621 0.000000 16 C 3.834290 3.372541 3.921131 4.304161 1.482275 17 C 4.093203 2.875518 3.209645 3.882009 2.331399 18 C 4.124052 3.054791 2.876529 4.174878 2.279725 19 O 4.039506 3.730039 3.607036 4.834580 1.413145 20 H 4.441743 4.121467 4.828287 4.905039 2.242268 21 H 5.003480 3.489301 3.814672 4.369382 3.305034 22 O 4.311928 4.856148 5.123773 5.796645 1.220733 23 O 4.715367 3.425097 2.859096 4.468116 3.407635 16 17 18 19 20 16 C 0.000000 17 C 1.409507 0.000000 18 C 2.324899 1.493881 0.000000 19 O 2.355903 2.364180 1.407805 0.000000 20 H 1.088432 2.240653 3.368904 3.355866 0.000000 21 H 2.232832 1.092974 2.235708 3.297968 2.715296 22 O 2.500244 3.539685 3.406144 2.235998 2.917423 23 O 3.532180 2.507099 1.220306 2.233422 4.563498 21 22 23 21 H 0.000000 22 O 4.482181 0.000000 23 O 2.935652 4.438447 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362545 0.096195 -0.858458 2 6 0 1.635471 1.119072 -0.241220 3 6 0 1.125499 -1.428581 0.519997 4 6 0 2.140344 -1.202991 -0.422623 5 1 0 2.941152 0.351205 -1.758133 6 1 0 2.647317 -2.014928 -0.967126 7 1 0 0.812793 -2.454598 0.772432 8 1 0 1.663615 2.147403 -0.636070 9 6 0 0.761828 -0.377648 1.521421 10 1 0 -0.356801 -0.260948 1.544749 11 1 0 1.038701 -0.707234 2.558936 12 6 0 1.406934 0.964813 1.221544 13 1 0 0.813526 1.806387 1.659351 14 1 0 2.433567 0.982677 1.687924 15 6 0 -1.657267 -0.999184 -0.183072 16 6 0 -0.423992 -0.812266 -0.983842 17 6 0 -0.215472 0.575031 -1.120351 18 6 0 -1.245639 1.241457 -0.268112 19 8 0 -2.123375 0.265649 0.241096 20 1 0 -0.069681 -1.597438 -1.649165 21 1 0 0.129993 1.084507 -2.023501 22 8 0 -2.323443 -1.960165 0.167520 23 8 0 -1.477642 2.395462 0.053747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2426851 0.8558310 0.6614092 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6599300889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999293 0.011491 -0.000326 0.035786 Ang= 4.31 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) = -0.415306391596E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008825228 -0.011513755 -0.003225418 2 6 0.002701200 -0.006043616 0.001794740 3 6 -0.005280106 -0.009420370 -0.000515077 4 6 0.001293274 0.011841058 -0.000077356 5 1 -0.005353432 0.003646647 -0.000066513 6 1 0.001331302 0.005736778 0.002247420 7 1 0.001196685 -0.000932439 -0.002965431 8 1 -0.000016308 -0.000176484 0.000632157 9 6 -0.000497182 0.002912862 0.000359509 10 1 -0.000019932 0.000481423 0.004531974 11 1 -0.004072590 -0.000816941 -0.000392785 12 6 -0.002303562 0.004344031 0.000098308 13 1 0.000618641 0.000855763 -0.002277275 14 1 0.003034408 -0.000182798 0.003151729 15 6 0.000443592 0.002197296 0.001551345 16 6 -0.003249719 0.000431319 0.001885277 17 6 0.001193326 -0.000906781 -0.000068508 18 6 0.001681318 -0.001560257 -0.002262223 19 8 0.000312982 0.001045892 -0.000373562 20 1 -0.000527145 0.000028632 -0.002291481 21 1 -0.001135630 -0.000758981 -0.001462113 22 8 0.000007298 -0.001345684 0.000001432 23 8 -0.000183649 0.000136404 -0.000276148 ------------------------------------------------------------------- Cartesian Forces: Max 0.011841058 RMS 0.003327019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012179128 RMS 0.002232722 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17634 -0.00256 0.00226 0.00851 0.01087 Eigenvalues --- 0.01134 0.01233 0.01658 0.01733 0.01873 Eigenvalues --- 0.01998 0.02283 0.03429 0.03470 0.03598 Eigenvalues --- 0.03710 0.03801 0.04097 0.04358 0.04585 Eigenvalues --- 0.04653 0.04794 0.04953 0.05468 0.06058 Eigenvalues --- 0.06712 0.06962 0.07135 0.07343 0.07426 Eigenvalues --- 0.08698 0.09221 0.09846 0.11728 0.13494 Eigenvalues --- 0.14013 0.14599 0.14687 0.22043 0.27489 Eigenvalues --- 0.28450 0.29345 0.31692 0.32022 0.32052 Eigenvalues --- 0.32178 0.32317 0.32837 0.33874 0.35037 Eigenvalues --- 0.36026 0.36207 0.37433 0.38540 0.39078 Eigenvalues --- 0.42932 0.48768 0.49869 0.52528 0.55448 Eigenvalues --- 0.72522 0.89728 1.13725 Eigenvectors required to have negative eigenvalues: A44 A45 R6 R10 R2 1 -0.34131 -0.32575 -0.27968 -0.25868 -0.25274 D61 R20 D66 D58 D57 1 0.24913 0.23033 -0.22800 -0.18448 0.18438 RFO step: Lambda0=1.163398030D-04 Lambda=-7.13761649D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08472422 RMS(Int)= 0.00883249 Iteration 2 RMS(Cart)= 0.00819473 RMS(Int)= 0.00101018 Iteration 3 RMS(Cart)= 0.00009975 RMS(Int)= 0.00100509 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00100509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64284 0.00337 0.00000 0.00453 0.00480 2.64764 R2 2.62339 0.00999 0.00000 0.00659 0.00747 2.63086 R3 2.07804 -0.00003 0.00000 -0.00082 -0.00082 2.07722 R4 2.08227 0.00003 0.00000 0.00117 0.00117 2.08345 R5 2.81290 0.00547 0.00000 0.00273 0.00223 2.81513 R6 4.40925 0.00252 0.00000 0.05771 0.05763 4.46689 R7 2.65191 -0.01218 0.00000 -0.00833 -0.00777 2.64414 R8 2.08232 -0.00116 0.00000 0.00048 0.00048 2.08280 R9 2.82801 -0.00153 0.00000 -0.00596 -0.00620 2.82181 R10 4.69103 0.00023 0.00000 -0.03756 -0.03748 4.65354 R11 2.08106 -0.00078 0.00000 -0.00170 -0.00170 2.07936 R12 2.12583 -0.00113 0.00000 0.00032 0.00032 2.12615 R13 2.12266 0.00006 0.00000 0.00190 0.00190 2.12457 R14 2.87107 0.00043 0.00000 0.00442 0.00353 2.87460 R15 2.11451 -0.00032 0.00000 0.00488 0.00488 2.11939 R16 2.13113 0.00026 0.00000 -0.00153 -0.00153 2.12959 R17 2.80109 0.00124 0.00000 0.00206 0.00216 2.80326 R18 2.67046 0.00020 0.00000 -0.00133 -0.00139 2.66906 R19 2.30685 -0.00134 0.00000 -0.00004 -0.00004 2.30681 R20 2.66358 0.00226 0.00000 -0.00160 -0.00145 2.66213 R21 2.05684 0.00068 0.00000 0.00295 0.00296 2.05980 R22 2.82303 0.00047 0.00000 -0.00277 -0.00279 2.82023 R23 2.06542 -0.00009 0.00000 0.00190 0.00192 2.06735 R24 2.66037 0.00119 0.00000 0.00117 0.00102 2.66138 R25 2.30604 -0.00030 0.00000 0.00046 0.00046 2.30650 A1 2.05184 -0.00260 0.00000 0.00508 0.00348 2.05531 A2 2.05446 0.00754 0.00000 0.02894 0.02971 2.08417 A3 2.16289 -0.00492 0.00000 -0.03440 -0.03354 2.12935 A4 2.10730 0.00157 0.00000 -0.01083 -0.00993 2.09738 A5 2.02387 -0.00193 0.00000 0.03287 0.03043 2.05430 A6 1.55828 -0.00248 0.00000 -0.01809 -0.01702 1.54126 A7 2.04067 0.00077 0.00000 -0.00987 -0.00865 2.03202 A8 1.32491 -0.00011 0.00000 0.03191 0.03171 1.35663 A9 2.27843 0.00295 0.00000 -0.04551 -0.04524 2.23319 A10 2.10457 -0.00228 0.00000 -0.00815 -0.00731 2.09726 A11 2.10869 0.00332 0.00000 -0.00034 -0.00280 2.10589 A12 1.34094 -0.00316 0.00000 0.01836 0.01901 1.35996 A13 2.01708 -0.00101 0.00000 0.00041 0.00174 2.01882 A14 1.57101 -0.00082 0.00000 -0.03567 -0.03557 1.53544 A15 2.11239 0.00335 0.00000 0.03866 0.03778 2.15017 A16 2.06812 0.00144 0.00000 0.00181 0.00058 2.06870 A17 2.05001 0.00546 0.00000 0.02936 0.03004 2.08005 A18 2.14899 -0.00674 0.00000 -0.03031 -0.02972 2.11927 A19 1.90538 0.00131 0.00000 0.00165 0.00304 1.90842 A20 1.93064 -0.00115 0.00000 -0.02740 -0.02539 1.90525 A21 1.96627 -0.00021 0.00000 0.02004 0.01441 1.98068 A22 1.83008 -0.00012 0.00000 0.01215 0.01129 1.84137 A23 1.91203 -0.00110 0.00000 -0.00285 -0.00129 1.91074 A24 1.91443 0.00127 0.00000 -0.00411 -0.00225 1.91218 A25 1.92914 0.00083 0.00000 0.03707 0.03086 1.95999 A26 1.96923 -0.00003 0.00000 -0.02688 -0.02449 1.94474 A27 1.83899 0.00054 0.00000 0.01358 0.01449 1.85347 A28 1.94138 -0.00064 0.00000 -0.01519 -0.01296 1.92842 A29 1.89537 -0.00030 0.00000 0.00437 0.00518 1.90056 A30 1.88500 -0.00038 0.00000 -0.01160 -0.01245 1.87255 A31 1.90045 0.00008 0.00000 -0.00013 -0.00010 1.90035 A32 2.35812 0.00005 0.00000 -0.00067 -0.00069 2.35743 A33 2.02461 -0.00013 0.00000 0.00079 0.00077 2.02538 A34 1.87499 -0.00028 0.00000 0.00005 -0.00020 1.87479 A35 2.10610 -0.00042 0.00000 0.00643 0.00586 2.11195 A36 2.21762 0.00041 0.00000 -0.01331 -0.01254 2.20508 A37 1.85647 -0.00005 0.00000 0.00299 0.00265 1.85912 A38 2.19639 0.00217 0.00000 0.00567 0.00651 2.20290 A39 2.07308 -0.00227 0.00000 0.00286 0.00223 2.07530 A40 1.90401 0.00002 0.00000 0.00090 0.00075 1.90475 A41 2.35102 -0.00007 0.00000 0.00021 0.00029 2.35131 A42 2.02812 0.00006 0.00000 -0.00112 -0.00104 2.02707 A43 1.88197 0.00035 0.00000 0.00068 0.00037 1.88235 A44 1.13020 0.00204 0.00000 -0.00385 -0.00492 1.12528 A45 1.13697 0.00069 0.00000 -0.00990 -0.01080 1.12617 D1 -2.99210 0.00042 0.00000 -0.00642 -0.00677 -2.99887 D2 0.65397 -0.00061 0.00000 -0.02971 -0.03053 0.62344 D3 -1.71623 -0.00156 0.00000 0.02199 0.02190 -1.69433 D4 -0.02237 0.00007 0.00000 -0.01235 -0.01245 -0.03481 D5 -2.65948 -0.00096 0.00000 -0.03564 -0.03621 -2.69569 D6 1.25350 -0.00192 0.00000 0.01606 0.01622 1.26973 D7 0.09537 -0.00143 0.00000 -0.02714 -0.02726 0.06811 D8 3.05141 -0.00126 0.00000 -0.02558 -0.02523 3.02618 D9 -2.86274 -0.00240 0.00000 -0.02791 -0.02833 -2.89107 D10 0.09331 -0.00222 0.00000 -0.02636 -0.02630 0.06701 D11 -0.94686 0.00191 0.00000 0.14890 0.14936 -0.79749 D12 -3.13300 0.00214 0.00000 0.16039 0.16141 -2.97159 D13 1.09753 0.00228 0.00000 0.18025 0.18051 1.27804 D14 2.67943 0.00064 0.00000 0.12745 0.12743 2.80686 D15 0.49329 0.00087 0.00000 0.13894 0.13947 0.63276 D16 -1.55937 0.00101 0.00000 0.15879 0.15857 -1.40080 D17 1.03343 -0.00158 0.00000 0.11659 0.11590 1.14933 D18 -1.15271 -0.00136 0.00000 0.12808 0.12794 -1.02477 D19 3.07781 -0.00122 0.00000 0.14794 0.14704 -3.05833 D20 1.77369 -0.00139 0.00000 0.02895 0.02881 1.80251 D21 -2.37989 0.00103 0.00000 0.01765 0.01801 -2.36188 D22 -0.39799 0.00224 0.00000 0.02639 0.02711 -0.37088 D23 2.97399 -0.00045 0.00000 -0.00947 -0.00905 2.96494 D24 0.02915 -0.00207 0.00000 -0.01810 -0.01797 0.01118 D25 -0.52624 -0.00055 0.00000 -0.03583 -0.03500 -0.56123 D26 2.81210 -0.00217 0.00000 -0.04447 -0.04391 2.76819 D27 1.54167 0.00181 0.00000 0.01935 0.01944 1.56112 D28 -1.40318 0.00018 0.00000 0.01071 0.01053 -1.39265 D29 2.31275 0.00123 0.00000 0.16334 0.16268 2.47543 D30 -1.96530 0.00120 0.00000 0.16366 0.16387 -1.80142 D31 0.18445 0.00184 0.00000 0.15238 0.15231 0.33676 D32 -1.17043 0.00083 0.00000 0.13655 0.13612 -1.03431 D33 0.83471 0.00080 0.00000 0.13687 0.13731 0.97202 D34 2.98445 0.00144 0.00000 0.12559 0.12575 3.11020 D35 0.69264 0.00122 0.00000 0.11499 0.11474 0.80737 D36 2.69778 0.00119 0.00000 0.11530 0.11593 2.81371 D37 -1.43566 0.00183 0.00000 0.10402 0.10437 -1.33130 D38 -2.08461 -0.00112 0.00000 0.02824 0.02836 -2.05624 D39 2.07803 0.00056 0.00000 0.02953 0.02922 2.10725 D40 -0.02080 0.00118 0.00000 0.04030 0.03959 0.01879 D41 0.50280 -0.00092 0.00000 -0.19464 -0.19522 0.30759 D42 2.70462 -0.00081 0.00000 -0.21317 -0.21396 2.49067 D43 -1.50647 -0.00184 0.00000 -0.23372 -0.23361 -1.74009 D44 -1.62173 -0.00167 0.00000 -0.20826 -0.20807 -1.82980 D45 0.58009 -0.00157 0.00000 -0.22678 -0.22681 0.35328 D46 2.65218 -0.00260 0.00000 -0.24734 -0.24647 2.40572 D47 2.66156 -0.00162 0.00000 -0.21896 -0.21963 2.44193 D48 -1.41980 -0.00152 0.00000 -0.23748 -0.23837 -1.65817 D49 0.65229 -0.00255 0.00000 -0.25804 -0.25802 0.39426 D50 -0.07700 0.00099 0.00000 0.00769 0.00769 -0.06931 D51 -2.81732 0.00154 0.00000 0.02656 0.02625 -2.79107 D52 3.06102 -0.00016 0.00000 0.00306 0.00316 3.06418 D53 0.32070 0.00039 0.00000 0.02193 0.02172 0.34242 D54 0.00991 -0.00049 0.00000 0.01986 0.01978 0.02969 D55 -3.12888 0.00041 0.00000 0.02350 0.02334 -3.10554 D56 0.10790 -0.00103 0.00000 -0.03013 -0.03012 0.07778 D57 -2.44410 0.00019 0.00000 -0.05024 -0.05017 -2.49426 D58 2.81495 -0.00188 0.00000 -0.04434 -0.04420 2.77075 D59 0.26295 -0.00067 0.00000 -0.06445 -0.06425 0.19870 D60 -1.77091 -0.00078 0.00000 0.02101 0.02087 -1.75004 D61 1.85657 0.00011 0.00000 0.03918 0.03888 1.89544 D62 -0.10546 0.00075 0.00000 0.04342 0.04334 -0.06212 D63 3.04642 0.00003 0.00000 0.04435 0.04419 3.09061 D64 2.49601 0.00135 0.00000 0.06296 0.06335 2.55936 D65 -0.63529 0.00063 0.00000 0.06389 0.06419 -0.57109 D66 -1.96457 0.00175 0.00000 0.01067 0.01114 -1.95343 D67 1.83141 0.00220 0.00000 -0.01185 -0.01148 1.81993 D68 0.05761 -0.00011 0.00000 -0.03881 -0.03870 0.01891 D69 -3.09213 0.00046 0.00000 -0.03955 -0.03937 -3.13150 Item Value Threshold Converged? Maximum Force 0.012179 0.000450 NO RMS Force 0.002233 0.000300 NO Maximum Displacement 0.414051 0.001800 NO RMS Displacement 0.087570 0.001200 NO Predicted change in Energy=-6.417331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.927609 -1.274275 -0.281769 2 6 0 -1.647452 -1.566642 0.206822 3 6 0 -2.505623 1.005191 0.336779 4 6 0 -3.378825 0.038318 -0.173594 5 1 0 -3.463018 -2.027101 -0.877480 6 1 0 -4.332140 0.318541 -0.646280 7 1 0 -2.768975 2.073977 0.280919 8 1 0 -1.196507 -2.555669 0.022406 9 6 0 -1.486200 0.643121 1.366070 10 1 0 -0.533330 1.205009 1.160664 11 1 0 -1.835135 1.001251 2.373033 12 6 0 -1.192104 -0.847994 1.429698 13 1 0 -0.102388 -1.025144 1.627117 14 1 0 -1.765564 -1.296670 2.289821 15 6 0 -0.125287 1.762294 -1.060265 16 6 0 -1.183196 0.792912 -1.436645 17 6 0 -0.627893 -0.497783 -1.335180 18 6 0 0.749394 -0.325299 -0.786914 19 8 0 1.022619 1.049404 -0.649172 20 1 0 -2.015373 1.089705 -2.074997 21 1 0 -0.830463 -1.342693 -1.999943 22 8 0 -0.036805 2.979592 -1.037939 23 8 0 1.645124 -1.087068 -0.459628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401072 0.000000 3 C 2.399300 2.714346 0.000000 4 C 1.392192 2.391290 1.399217 0.000000 5 H 1.099219 2.164259 3.403796 2.183690 0.000000 6 H 2.154678 3.389580 2.184962 1.100348 2.512144 7 H 3.398908 3.810172 1.102170 2.173110 4.317688 8 H 2.175134 1.102513 3.806880 3.395541 2.495246 9 C 2.910230 2.500582 1.493238 2.513640 4.008917 10 H 3.736313 3.135782 2.146777 3.352351 4.814939 11 H 3.663262 3.364783 2.143804 3.129781 4.731464 12 C 2.474431 1.489705 2.520733 2.852691 3.445347 13 H 3.418741 2.167413 3.400408 3.886973 4.309381 14 H 2.822042 2.103739 3.108154 3.233144 3.666971 15 C 4.204738 3.873540 2.861981 3.787320 5.053057 16 C 2.941084 2.912733 2.222365 2.643009 3.669159 17 C 2.645999 2.135352 2.929205 3.033861 3.253650 18 C 3.830937 2.876336 3.691615 4.189340 4.544089 19 O 4.597692 3.834801 3.663679 4.541055 5.444075 20 H 3.104229 3.521114 2.462549 2.565102 3.639259 21 H 2.711978 2.363776 3.712006 3.425915 2.942564 22 O 5.198454 4.981150 3.447197 4.535117 6.068910 23 O 4.580019 3.393406 4.715985 5.156392 5.210699 6 7 8 9 10 6 H 0.000000 7 H 2.526804 0.000000 8 H 4.305859 4.896234 0.000000 9 C 3.500612 2.206902 3.481611 0.000000 10 H 4.299051 2.554832 3.984737 1.125109 0.000000 11 H 3.977107 2.529770 4.311029 1.124271 1.790545 12 C 3.940852 3.513421 2.212837 1.521171 2.172828 13 H 4.986445 4.304357 2.472793 2.183160 2.318808 14 H 4.221008 4.050158 2.655198 2.166598 3.008619 15 C 4.466926 2.980773 4.578700 2.998623 2.325854 16 C 3.281090 2.665679 3.652670 2.823023 2.708904 17 C 3.855180 3.716175 2.530070 3.055340 3.022859 18 C 5.124090 4.390411 3.068563 3.251316 2.789315 19 O 5.404407 4.036211 4.286267 3.243522 2.391797 20 H 2.829017 2.662151 4.284669 3.510043 3.560793 21 H 4.105343 4.542444 2.386460 3.962763 4.070443 22 O 5.067987 3.166114 5.753986 3.652273 2.868717 23 O 6.143148 5.479497 3.234813 4.016455 3.553114 11 12 13 14 15 11 H 0.000000 12 C 2.173263 0.000000 13 H 2.768588 1.121534 0.000000 14 H 2.300479 1.126933 1.810817 0.000000 15 C 3.910282 3.761864 3.871997 4.823987 0.000000 16 C 3.870668 3.302812 3.722917 4.311850 1.483420 17 C 4.177963 2.843507 3.054418 3.882414 2.331553 18 C 4.292410 2.992656 2.653839 4.090827 2.279875 19 O 4.159663 3.581454 3.278854 4.681421 1.412408 20 H 4.452558 4.088439 4.673087 4.980845 2.248218 21 H 5.062248 3.483956 3.713017 4.390741 3.319821 22 O 4.333884 4.698336 4.810898 5.687619 1.220713 23 O 4.949469 3.417100 2.722524 4.385909 3.407930 16 17 18 19 20 16 C 0.000000 17 C 1.408741 0.000000 18 C 2.325392 1.492402 0.000000 19 O 2.356166 2.364018 1.408344 0.000000 20 H 1.089999 2.234401 3.362340 3.356187 0.000000 21 H 2.236635 1.093992 2.236622 3.313702 2.706696 22 O 2.500949 3.539756 3.406380 2.235876 2.926072 23 O 3.533876 2.506084 1.220550 2.233372 4.554887 21 22 23 21 H 0.000000 22 O 4.498610 0.000000 23 O 2.926850 4.438586 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366576 0.275975 -0.813904 2 6 0 1.567054 1.210794 -0.143172 3 6 0 1.195071 -1.419388 0.414901 4 6 0 2.200758 -1.068400 -0.492408 5 1 0 2.966799 0.598976 -1.676276 6 1 0 2.735058 -1.830263 -1.079651 7 1 0 0.928046 -2.478370 0.563336 8 1 0 1.566800 2.267263 -0.458462 9 6 0 0.812511 -0.494381 1.522948 10 1 0 -0.301873 -0.533320 1.672953 11 1 0 1.258475 -0.867038 2.485356 12 6 0 1.242446 0.945454 1.286320 13 1 0 0.462950 1.655719 1.668092 14 1 0 2.188600 1.143655 1.865532 15 6 0 -1.575421 -1.053194 -0.202521 16 6 0 -0.371703 -0.776459 -1.024114 17 6 0 -0.238752 0.622754 -1.119391 18 6 0 -1.306970 1.210129 -0.258483 19 8 0 -2.101697 0.171574 0.264247 20 1 0 0.002188 -1.510892 -1.737495 21 1 0 0.100333 1.181583 -1.996631 22 8 0 -2.180480 -2.059034 0.132637 23 8 0 -1.624922 2.344082 0.062140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2293276 0.8656273 0.6662198 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7662557412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999388 -0.022546 0.003550 -0.026525 Ang= -4.01 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) = -0.471676543397E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 0.008830076 -0.005501975 0.000338221 2 6 -0.003030908 -0.001625053 0.000093145 3 6 -0.003559407 -0.007247006 0.000847605 4 6 0.001966753 0.007021008 -0.000258203 5 1 -0.002577175 0.001388895 0.000631026 6 1 0.000491612 0.002255387 0.000865209 7 1 0.001538274 -0.000414654 -0.002099308 8 1 0.000442303 0.000625067 0.000061895 9 6 0.000568760 0.001783962 -0.001396420 10 1 0.000081009 0.000514378 0.002129807 11 1 -0.002135994 -0.000861033 -0.000391915 12 6 -0.002208746 0.001633445 -0.000451237 13 1 0.000175026 0.000483375 -0.001494390 14 1 0.001695606 -0.000054569 0.001324619 15 6 0.000598714 0.001124705 0.001275599 16 6 -0.002947841 0.000798228 0.000771870 17 6 0.001028342 -0.001866825 0.000170035 18 6 0.001055327 -0.000540054 -0.000346735 19 8 -0.000201226 0.000467733 -0.000400822 20 1 0.000098366 0.000680211 -0.001588251 21 1 -0.001374637 0.000167725 -0.000316711 22 8 -0.000130703 -0.001090208 0.000289055 23 8 -0.000403532 0.000257257 -0.000054095 ------------------------------------------------------------------- Cartesian Forces: Max 0.008830076 RMS 0.002149269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007546765 RMS 0.001112380 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 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 --- -0.17515 -0.00013 0.00269 0.00849 0.00879 Eigenvalues --- 0.01130 0.01214 0.01547 0.01720 0.01799 Eigenvalues --- 0.01990 0.02307 0.03417 0.03490 0.03594 Eigenvalues --- 0.03704 0.03800 0.04047 0.04360 0.04585 Eigenvalues --- 0.04657 0.04784 0.04965 0.05456 0.06111 Eigenvalues --- 0.06726 0.06970 0.07136 0.07348 0.07422 Eigenvalues --- 0.09115 0.09393 0.10103 0.11733 0.13559 Eigenvalues --- 0.14017 0.14680 0.15066 0.22078 0.27526 Eigenvalues --- 0.28689 0.29400 0.31718 0.32030 0.32069 Eigenvalues --- 0.32180 0.32321 0.32845 0.34117 0.35067 Eigenvalues --- 0.36151 0.36248 0.37587 0.38611 0.39244 Eigenvalues --- 0.43372 0.48937 0.51269 0.52569 0.55481 Eigenvalues --- 0.72551 0.89744 1.13728 Eigenvectors required to have negative eigenvalues: A44 A45 R6 R10 R2 1 0.33878 0.32215 0.27815 0.25958 0.25434 D61 R20 D66 D58 D57 1 -0.24556 -0.22868 0.22725 0.18470 -0.18376 RFO step: Lambda0=2.700898329D-06 Lambda=-4.59485159D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.11760949 RMS(Int)= 0.00679563 Iteration 2 RMS(Cart)= 0.00967863 RMS(Int)= 0.00190967 Iteration 3 RMS(Cart)= 0.00008072 RMS(Int)= 0.00190916 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00190916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64764 -0.00342 0.00000 -0.04526 -0.04589 2.60175 R2 2.63086 0.00432 0.00000 0.00610 0.00449 2.63535 R3 2.07722 -0.00004 0.00000 0.00028 0.00028 2.07750 R4 2.08345 -0.00039 0.00000 -0.00515 -0.00515 2.07829 R5 2.81513 0.00074 0.00000 0.00848 0.00856 2.82369 R6 4.46689 0.00002 0.00000 0.13262 0.13222 4.59911 R7 2.64414 -0.00755 0.00000 -0.02850 -0.02937 2.61476 R8 2.08280 -0.00066 0.00000 0.00104 0.00104 2.08383 R9 2.82181 -0.00195 0.00000 -0.01804 -0.01861 2.80320 R10 4.65354 -0.00044 0.00000 0.03143 0.03185 4.68540 R11 2.07936 -0.00022 0.00000 -0.00041 -0.00041 2.07895 R12 2.12615 -0.00006 0.00000 -0.00038 -0.00038 2.12577 R13 2.12457 0.00004 0.00000 0.00240 0.00240 2.12697 R14 2.87460 -0.00068 0.00000 -0.00112 -0.00196 2.87264 R15 2.11939 -0.00017 0.00000 0.00093 0.00093 2.12032 R16 2.12959 0.00017 0.00000 0.00108 0.00108 2.13067 R17 2.80326 0.00065 0.00000 0.00934 0.00948 2.81274 R18 2.66906 -0.00026 0.00000 -0.00537 -0.00545 2.66362 R19 2.30681 -0.00109 0.00000 -0.00459 -0.00459 2.30223 R20 2.66213 0.00186 0.00000 0.01499 0.01749 2.67962 R21 2.05980 0.00013 0.00000 0.00589 0.00692 2.06672 R22 2.82023 0.00039 0.00000 -0.01202 -0.01206 2.80817 R23 2.06735 -0.00015 0.00000 -0.00427 -0.00260 2.06474 R24 2.66138 0.00034 0.00000 0.00153 0.00134 2.66273 R25 2.30650 -0.00047 0.00000 -0.00437 -0.00437 2.30213 A1 2.05531 -0.00054 0.00000 0.00309 0.00160 2.05691 A2 2.08417 0.00298 0.00000 0.05066 0.05092 2.13509 A3 2.12935 -0.00239 0.00000 -0.04402 -0.04465 2.08470 A4 2.09738 0.00082 0.00000 0.03351 0.03211 2.12948 A5 2.05430 -0.00064 0.00000 0.00134 0.00262 2.05692 A6 1.54126 -0.00092 0.00000 -0.11690 -0.11799 1.42327 A7 2.03202 0.00007 0.00000 0.00193 -0.00116 2.03086 A8 1.35663 0.00001 0.00000 0.03780 0.04283 1.39945 A9 2.23319 0.00085 0.00000 0.02469 0.01912 2.25231 A10 2.09726 -0.00070 0.00000 0.00511 0.00573 2.10299 A11 2.10589 0.00144 0.00000 0.02541 0.02716 2.13305 A12 1.35996 -0.00104 0.00000 0.09177 0.08820 1.44815 A13 2.01882 -0.00058 0.00000 -0.01625 -0.01930 1.99952 A14 1.53544 -0.00103 0.00000 -0.12815 -0.12649 1.40895 A15 2.15017 0.00151 0.00000 0.00312 -0.00271 2.14746 A16 2.06870 0.00021 0.00000 -0.00098 -0.00264 2.06605 A17 2.08005 0.00234 0.00000 0.04347 0.04376 2.12381 A18 2.11927 -0.00245 0.00000 -0.03403 -0.03405 2.08523 A19 1.90842 0.00061 0.00000 0.02140 0.02192 1.93034 A20 1.90525 -0.00037 0.00000 -0.00788 -0.00777 1.89748 A21 1.98068 -0.00048 0.00000 -0.02361 -0.02487 1.95581 A22 1.84137 -0.00004 0.00000 -0.00112 -0.00127 1.84010 A23 1.91074 -0.00003 0.00000 0.01375 0.01278 1.92352 A24 1.91218 0.00034 0.00000 -0.00091 0.00061 1.91279 A25 1.95999 0.00032 0.00000 0.02352 0.02124 1.98123 A26 1.94474 -0.00011 0.00000 -0.00866 -0.00785 1.93689 A27 1.85347 0.00024 0.00000 -0.00383 -0.00323 1.85024 A28 1.92842 -0.00035 0.00000 -0.00459 -0.00499 1.92343 A29 1.90056 0.00002 0.00000 -0.00751 -0.00574 1.89482 A30 1.87255 -0.00011 0.00000 0.00003 -0.00038 1.87217 A31 1.90035 0.00017 0.00000 0.00552 0.00579 1.90614 A32 2.35743 -0.00002 0.00000 -0.00598 -0.00613 2.35130 A33 2.02538 -0.00015 0.00000 0.00052 0.00037 2.02575 A34 1.87479 -0.00035 0.00000 -0.01345 -0.01482 1.85997 A35 2.11195 0.00054 0.00000 -0.01639 -0.01941 2.09254 A36 2.20508 -0.00026 0.00000 -0.01295 -0.01328 2.19180 A37 1.85912 -0.00018 0.00000 0.01155 0.01114 1.87026 A38 2.20290 -0.00002 0.00000 -0.02783 -0.02729 2.17562 A39 2.07530 0.00019 0.00000 0.05040 0.04903 2.12433 A40 1.90475 0.00002 0.00000 -0.00285 -0.00286 1.90190 A41 2.35131 -0.00006 0.00000 0.00306 0.00300 2.35431 A42 2.02707 0.00004 0.00000 -0.00005 -0.00013 2.02695 A43 1.88235 0.00039 0.00000 0.00373 0.00368 1.88602 A44 1.12528 -0.00158 0.00000 -0.06837 -0.07298 1.05230 A45 1.12617 -0.00141 0.00000 -0.01985 -0.02536 1.10081 D1 -2.99887 0.00039 0.00000 0.09011 0.09313 -2.90574 D2 0.62344 -0.00020 0.00000 0.00681 0.00858 0.63202 D3 -1.69433 -0.00032 0.00000 0.05669 0.05869 -1.63564 D4 -0.03481 0.00043 0.00000 0.14502 0.14777 0.11296 D5 -2.69569 -0.00017 0.00000 0.06172 0.06322 -2.63247 D6 1.26973 -0.00028 0.00000 0.11160 0.11333 1.38306 D7 0.06811 -0.00068 0.00000 -0.05258 -0.05277 0.01534 D8 3.02618 -0.00035 0.00000 -0.00557 -0.00644 3.01974 D9 -2.89107 -0.00130 0.00000 -0.11938 -0.11597 -3.00703 D10 0.06701 -0.00097 0.00000 -0.07237 -0.06964 -0.00263 D11 -0.79749 0.00069 0.00000 0.04242 0.04141 -0.75609 D12 -2.97159 0.00100 0.00000 0.03729 0.03794 -2.93364 D13 1.27804 0.00105 0.00000 0.04400 0.04429 1.32233 D14 2.80686 -0.00010 0.00000 -0.04651 -0.04752 2.75934 D15 0.63276 0.00021 0.00000 -0.05164 -0.05099 0.58178 D16 -1.40080 0.00026 0.00000 -0.04493 -0.04464 -1.44544 D17 1.14933 -0.00065 0.00000 -0.11459 -0.11837 1.03096 D18 -1.02477 -0.00034 0.00000 -0.11973 -0.12183 -1.14660 D19 -3.05833 -0.00029 0.00000 -0.11301 -0.11548 3.10937 D20 1.80251 -0.00049 0.00000 0.13389 0.13323 1.93574 D21 -2.36188 0.00061 0.00000 0.19421 0.19122 -2.17067 D22 -0.37088 0.00080 0.00000 0.22800 0.22643 -0.14445 D23 2.96494 -0.00033 0.00000 -0.01443 -0.01670 2.94824 D24 0.01118 -0.00121 0.00000 -0.07113 -0.07045 -0.05927 D25 -0.56123 -0.00001 0.00000 0.02509 0.02343 -0.53780 D26 2.76819 -0.00088 0.00000 -0.03161 -0.03032 2.73787 D27 1.56112 0.00133 0.00000 0.08340 0.08039 1.64151 D28 -1.39265 0.00046 0.00000 0.02670 0.02665 -1.36600 D29 2.47543 0.00062 0.00000 0.04547 0.04466 2.52009 D30 -1.80142 0.00070 0.00000 0.05150 0.05081 -1.75062 D31 0.33676 0.00054 0.00000 0.02826 0.02953 0.36629 D32 -1.03431 0.00088 0.00000 0.08729 0.08715 -0.94717 D33 0.97202 0.00096 0.00000 0.09332 0.09330 1.06532 D34 3.11020 0.00080 0.00000 0.07008 0.07203 -3.10096 D35 0.80737 0.00002 0.00000 -0.10002 -0.09770 0.70967 D36 2.81371 0.00010 0.00000 -0.09399 -0.09155 2.72215 D37 -1.33130 -0.00006 0.00000 -0.11724 -0.11282 -1.44412 D38 -2.05624 -0.00023 0.00000 0.12878 0.12834 -1.92790 D39 2.10725 0.00004 0.00000 0.10437 0.10899 2.21623 D40 0.01879 0.00101 0.00000 0.21740 0.21919 0.23798 D41 0.30759 -0.00032 0.00000 -0.05634 -0.05661 0.25098 D42 2.49067 -0.00049 0.00000 -0.05370 -0.05490 2.43576 D43 -1.74009 -0.00082 0.00000 -0.06085 -0.06163 -1.80172 D44 -1.82980 -0.00075 0.00000 -0.07776 -0.07685 -1.90665 D45 0.35328 -0.00093 0.00000 -0.07512 -0.07514 0.27814 D46 2.40572 -0.00125 0.00000 -0.08227 -0.08187 2.32385 D47 2.44193 -0.00088 0.00000 -0.08360 -0.08289 2.35905 D48 -1.65817 -0.00106 0.00000 -0.08097 -0.08118 -1.73935 D49 0.39426 -0.00138 0.00000 -0.08812 -0.08791 0.30635 D50 -0.06931 0.00051 0.00000 0.05281 0.05301 -0.01630 D51 -2.79107 0.00075 0.00000 0.14806 0.14622 -2.64484 D52 3.06418 0.00015 0.00000 0.06362 0.06414 3.12832 D53 0.34242 0.00040 0.00000 0.15887 0.15735 0.49978 D54 0.02969 -0.00022 0.00000 -0.03104 -0.03199 -0.00231 D55 -3.10554 0.00006 0.00000 -0.03950 -0.04076 3.13689 D56 0.07778 -0.00056 0.00000 -0.05055 -0.05053 0.02725 D57 -2.49426 -0.00058 0.00000 -0.13025 -0.12992 -2.62418 D58 2.77075 -0.00057 0.00000 -0.15343 -0.15252 2.61822 D59 0.19870 -0.00060 0.00000 -0.23312 -0.23191 -0.03321 D60 -1.75004 0.00088 0.00000 -0.04621 -0.04880 -1.79884 D61 1.89544 0.00113 0.00000 0.06852 0.06414 1.95959 D62 -0.06212 0.00042 0.00000 0.03257 0.03237 -0.02975 D63 3.09061 0.00003 0.00000 0.01288 0.01158 3.10219 D64 2.55936 0.00038 0.00000 0.07624 0.07984 2.63920 D65 -0.57109 -0.00001 0.00000 0.05654 0.05905 -0.51204 D66 -1.95343 -0.00059 0.00000 -0.02379 -0.01877 -1.97220 D67 1.81993 -0.00051 0.00000 -0.09701 -0.09337 1.72656 D68 0.01891 -0.00009 0.00000 -0.00019 0.00052 0.01943 D69 -3.13150 0.00021 0.00000 0.01542 0.01695 -3.11455 Item Value Threshold Converged? Maximum Force 0.007547 0.000450 NO RMS Force 0.001112 0.000300 NO Maximum Displacement 0.612903 0.001800 NO RMS Displacement 0.120160 0.001200 NO Predicted change in Energy=-3.747239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.861068 -1.336143 -0.247506 2 6 0 -1.595128 -1.560001 0.245272 3 6 0 -2.531720 0.967251 0.281087 4 6 0 -3.349340 -0.030132 -0.220187 5 1 0 -3.440963 -2.119375 -0.756304 6 1 0 -4.302541 0.240527 -0.698142 7 1 0 -2.802318 2.028775 0.154879 8 1 0 -1.057186 -2.501988 0.064145 9 6 0 -1.529064 0.708536 1.343251 10 1 0 -0.608417 1.333777 1.179231 11 1 0 -1.951131 1.049890 2.329246 12 6 0 -1.156140 -0.762575 1.430232 13 1 0 -0.052938 -0.873161 1.602435 14 1 0 -1.680716 -1.213859 2.320417 15 6 0 -0.089472 1.710941 -0.906241 16 6 0 -1.192852 0.846356 -1.406729 17 6 0 -0.696313 -0.481857 -1.409462 18 6 0 0.690146 -0.432666 -0.876955 19 8 0 1.027002 0.907102 -0.599494 20 1 0 -1.928518 1.252138 -2.106891 21 1 0 -1.018714 -1.264235 -2.100658 22 8 0 0.042622 2.906626 -0.713605 23 8 0 1.548017 -1.262949 -0.634496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376789 0.000000 3 C 2.386106 2.695457 0.000000 4 C 1.394568 2.373691 1.383673 0.000000 5 H 1.099366 2.173282 3.380852 2.158877 0.000000 6 H 2.183301 3.385560 2.150076 1.100132 2.512934 7 H 3.389401 3.787452 1.102718 2.163101 4.294796 8 H 2.170326 1.099785 3.775835 3.383029 2.549886 9 C 2.912981 2.521148 1.483389 2.510652 4.007564 10 H 3.773392 3.196847 2.154088 3.366196 4.867635 11 H 3.627781 3.358753 2.130462 3.101781 4.667383 12 C 2.459790 1.494233 2.490994 2.840859 3.441259 13 H 3.394441 2.166101 3.358189 3.859911 4.312239 14 H 2.828854 2.105556 3.104885 3.261929 3.658502 15 C 4.171378 3.780482 2.815563 3.758823 5.091786 16 C 2.981617 2.946436 2.157755 2.612768 3.777911 17 C 2.601175 2.169886 2.885583 2.942275 3.262082 18 C 3.718010 2.784377 3.698817 4.112278 4.463810 19 O 4.502569 3.698080 3.666543 4.491620 5.398783 20 H 3.320566 3.681297 2.479405 2.687491 3.934294 21 H 2.614118 2.433746 3.597419 3.238981 2.899283 22 O 5.162340 4.853085 3.373103 4.513692 6.115379 23 O 4.426642 3.277437 4.738812 5.067110 5.063420 6 7 8 9 10 6 H 0.000000 7 H 2.485186 0.000000 8 H 4.316804 4.856082 0.000000 9 C 3.475413 2.185505 3.488015 0.000000 10 H 4.285590 2.519031 4.019689 1.124909 0.000000 11 H 3.917816 2.531918 4.306467 1.125544 1.790533 12 C 3.928872 3.482537 2.213943 1.520134 2.181214 13 H 4.959041 4.251558 2.455184 2.178966 2.314786 14 H 4.254516 4.057366 2.671858 2.161817 2.990415 15 C 4.467144 2.930278 4.430225 2.852622 2.181914 16 C 3.246428 2.535175 3.659684 2.773882 2.695613 17 C 3.746024 3.631211 2.526396 3.112546 3.163160 18 C 5.041041 4.395530 2.867217 3.340143 3.005743 19 O 5.371972 4.060901 4.050450 3.216700 2.453672 20 H 2.940054 2.546035 4.423356 3.515472 3.542305 21 H 3.874904 4.371797 2.493970 4.001599 4.204245 22 O 5.097918 3.101382 5.573830 3.395946 2.545689 23 O 6.040987 5.512166 2.968232 4.155318 3.831814 11 12 13 14 15 11 H 0.000000 12 C 2.173768 0.000000 13 H 2.798127 1.122024 0.000000 14 H 2.279860 1.127505 1.811418 0.000000 15 C 3.790928 3.565833 3.601718 4.636575 0.000000 16 C 3.817581 3.261649 3.648453 4.286503 1.488437 17 C 4.230692 2.890347 3.104605 3.926432 2.330204 18 C 4.410674 2.973335 2.625564 4.056407 2.281165 19 O 4.179376 3.416682 3.030527 4.511772 1.409526 20 H 4.440803 4.143293 4.668382 5.073815 2.243691 21 H 5.084155 3.568996 3.846890 4.470647 3.337932 22 O 4.084294 4.415439 4.433956 5.399405 1.218286 23 O 5.135857 3.438887 2.778282 4.377058 3.405765 16 17 18 19 20 16 C 0.000000 17 C 1.417995 0.000000 18 C 2.337144 1.486019 0.000000 19 O 2.362852 2.356919 1.409054 0.000000 20 H 1.093659 2.238633 3.347941 3.335625 0.000000 21 H 2.228554 1.092616 2.260345 3.339633 2.675802 22 O 2.500306 3.537239 3.405414 2.231619 2.926426 23 O 3.543709 2.499539 1.218236 2.231995 4.536508 21 22 23 21 H 0.000000 22 O 4.521773 0.000000 23 O 2.955967 4.433715 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.323473 0.541303 -0.679706 2 6 0 1.452004 1.276491 0.092037 3 6 0 1.260810 -1.410420 0.189218 4 6 0 2.230891 -0.848997 -0.622139 5 1 0 2.998403 1.008155 -1.411227 6 1 0 2.815594 -1.495351 -1.293436 7 1 0 1.033457 -2.487608 0.126270 8 1 0 1.311202 2.357084 -0.056360 9 6 0 0.794447 -0.753501 1.434772 10 1 0 -0.304866 -0.934646 1.590073 11 1 0 1.304929 -1.239421 2.312348 12 6 0 1.086326 0.738346 1.437180 13 1 0 0.219732 1.302053 1.873285 14 1 0 1.977557 0.928688 2.101065 15 6 0 -1.501392 -1.061399 -0.230093 16 6 0 -0.335817 -0.740471 -1.098359 17 6 0 -0.234506 0.673477 -1.132897 18 6 0 -1.309374 1.211485 -0.259136 19 8 0 -2.062441 0.137229 0.254963 20 1 0 -0.057977 -1.418383 -1.910351 21 1 0 0.164114 1.247455 -1.972815 22 8 0 -2.042446 -2.090941 0.132567 23 8 0 -1.653028 2.325474 0.094456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2244039 0.8962150 0.6864409 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1193128427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998758 -0.045870 0.006874 -0.018214 Ang= -5.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.464869223960E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 -0.021973332 -0.001924444 -0.007317478 2 6 0.018643439 -0.001083654 0.007088141 3 6 0.005989465 0.016639419 -0.003173879 4 6 -0.010827820 -0.000804061 0.001527720 5 1 0.001859833 -0.001056925 -0.002127772 6 1 0.000003402 -0.002360872 -0.001350280 7 1 -0.001934249 0.000914945 -0.000102229 8 1 -0.000475958 -0.002308194 0.001293252 9 6 0.000634317 -0.004376254 0.004508500 10 1 -0.000945269 -0.000207130 0.004217825 11 1 -0.001035251 -0.001046683 -0.000146293 12 6 0.002299691 -0.001958160 0.001358835 13 1 0.000151601 0.000070743 -0.001313945 14 1 0.001821792 -0.000389958 0.000630165 15 6 -0.000007804 -0.003248056 -0.004119548 16 6 0.005725954 -0.007345191 -0.002745485 17 6 -0.002401217 0.006684942 -0.000796560 18 6 -0.003888189 0.002785231 -0.001845659 19 8 0.001107030 0.000416302 0.000535893 20 1 -0.001206490 -0.000773941 0.002423834 21 1 0.001388525 -0.000868585 0.000777970 22 8 0.001043130 0.005818569 0.000056943 23 8 0.004027402 -0.003578044 0.000620050 ------------------------------------------------------------------- Cartesian Forces: Max 0.021973332 RMS 0.005056547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021465451 RMS 0.003253088 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.17465 0.00026 0.00342 0.00862 0.01017 Eigenvalues --- 0.01127 0.01216 0.01553 0.01733 0.01802 Eigenvalues --- 0.01981 0.02302 0.03372 0.03485 0.03584 Eigenvalues --- 0.03692 0.03805 0.04103 0.04352 0.04571 Eigenvalues --- 0.04644 0.04794 0.04971 0.05392 0.06014 Eigenvalues --- 0.06608 0.06902 0.07128 0.07290 0.07419 Eigenvalues --- 0.09151 0.09405 0.10162 0.11738 0.13535 Eigenvalues --- 0.14058 0.14785 0.15123 0.22062 0.27518 Eigenvalues --- 0.28759 0.29446 0.31720 0.32015 0.32078 Eigenvalues --- 0.32180 0.32322 0.32850 0.34269 0.35014 Eigenvalues --- 0.36135 0.36292 0.37629 0.38580 0.39337 Eigenvalues --- 0.43636 0.49098 0.51394 0.53084 0.55481 Eigenvalues --- 0.72567 0.89773 1.13732 Eigenvectors required to have negative eigenvalues: A44 A45 R6 R10 R2 1 -0.32719 -0.32470 -0.28486 -0.26275 -0.25214 D61 R20 D66 R7 D57 1 0.23723 0.22707 -0.22325 0.18940 0.18356 RFO step: Lambda0=2.398867588D-04 Lambda=-6.84146687D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05933953 RMS(Int)= 0.00160455 Iteration 2 RMS(Cart)= 0.00206924 RMS(Int)= 0.00046493 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00046493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60175 0.02147 0.00000 0.05346 0.05362 2.65537 R2 2.63535 0.00484 0.00000 0.01343 0.01342 2.64878 R3 2.07750 0.00076 0.00000 -0.00156 -0.00156 2.07594 R4 2.07829 0.00153 0.00000 0.00319 0.00319 2.08148 R5 2.82369 0.00116 0.00000 -0.01673 -0.01650 2.80719 R6 4.59911 0.00261 0.00000 -0.03904 -0.03896 4.56015 R7 2.61476 0.01308 0.00000 0.03793 0.03778 2.65254 R8 2.08383 0.00137 0.00000 -0.00039 -0.00039 2.08345 R9 2.80320 0.00934 0.00000 0.02039 0.01994 2.82313 R10 4.68540 0.00369 0.00000 -0.06621 -0.06628 4.61912 R11 2.07895 0.00000 0.00000 -0.00178 -0.00178 2.07717 R12 2.12577 -0.00150 0.00000 -0.00315 -0.00315 2.12262 R13 2.12697 -0.00006 0.00000 0.00069 0.00069 2.12766 R14 2.87264 0.00360 0.00000 0.00325 0.00295 2.87559 R15 2.12032 -0.00006 0.00000 0.00221 0.00221 2.12252 R16 2.13067 -0.00019 0.00000 -0.00065 -0.00065 2.13003 R17 2.81274 0.00129 0.00000 0.00511 0.00512 2.81786 R18 2.66362 0.00040 0.00000 -0.00020 -0.00024 2.66338 R19 2.30223 0.00583 0.00000 0.01064 0.01064 2.31286 R20 2.67962 -0.00514 0.00000 -0.01765 -0.01731 2.66231 R21 2.06672 -0.00026 0.00000 -0.00085 -0.00055 2.06616 R22 2.80817 0.00040 0.00000 0.00014 0.00015 2.80832 R23 2.06474 -0.00026 0.00000 0.00149 0.00154 2.06628 R24 2.66273 0.00063 0.00000 0.00012 0.00008 2.66281 R25 2.30213 0.00540 0.00000 0.01014 0.01014 2.31227 A1 2.05691 -0.00201 0.00000 -0.00810 -0.00842 2.04849 A2 2.13509 -0.00076 0.00000 -0.02248 -0.02244 2.11265 A3 2.08470 0.00265 0.00000 0.02669 0.02641 2.11111 A4 2.12948 -0.00051 0.00000 -0.01413 -0.01387 2.11561 A5 2.05692 0.00050 0.00000 0.01374 0.01320 2.07011 A6 1.42327 -0.00185 0.00000 -0.01429 -0.01394 1.40933 A7 2.03086 -0.00034 0.00000 -0.00247 -0.00232 2.02853 A8 1.39945 0.00055 0.00000 0.01295 0.01310 1.41255 A9 2.25231 0.00210 0.00000 0.00199 0.00193 2.25424 A10 2.10299 -0.00075 0.00000 -0.00826 -0.00869 2.09431 A11 2.13305 -0.00198 0.00000 -0.03865 -0.03894 2.09411 A12 1.44815 -0.00085 0.00000 0.03112 0.03170 1.47985 A13 1.99952 0.00230 0.00000 0.03104 0.03053 2.03005 A14 1.40895 0.00113 0.00000 -0.00488 -0.00473 1.40422 A15 2.14746 0.00097 0.00000 0.01886 0.01825 2.16571 A16 2.06605 -0.00067 0.00000 0.00345 0.00286 2.06892 A17 2.12381 -0.00231 0.00000 -0.03727 -0.03701 2.08679 A18 2.08523 0.00285 0.00000 0.02997 0.02984 2.11507 A19 1.93034 0.00057 0.00000 0.00224 0.00247 1.93281 A20 1.89748 -0.00103 0.00000 -0.01737 -0.01635 1.88113 A21 1.95581 0.00295 0.00000 0.02825 0.02629 1.98210 A22 1.84010 -0.00015 0.00000 0.00161 0.00124 1.84135 A23 1.92352 -0.00306 0.00000 -0.01112 -0.01077 1.91276 A24 1.91279 0.00055 0.00000 -0.00560 -0.00480 1.90799 A25 1.98123 0.00001 0.00000 0.00076 -0.00074 1.98049 A26 1.93689 0.00005 0.00000 -0.01394 -0.01304 1.92385 A27 1.85024 -0.00029 0.00000 0.01019 0.01021 1.86045 A28 1.92343 -0.00030 0.00000 0.00687 0.00691 1.93034 A29 1.89482 0.00077 0.00000 0.00129 0.00206 1.89688 A30 1.87217 -0.00023 0.00000 -0.00514 -0.00534 1.86683 A31 1.90614 -0.00036 0.00000 -0.00024 -0.00028 1.90586 A32 2.35130 0.00029 0.00000 -0.00176 -0.00174 2.34956 A33 2.02575 0.00007 0.00000 0.00200 0.00202 2.02777 A34 1.85997 0.00082 0.00000 0.00020 0.00000 1.85996 A35 2.09254 -0.00595 0.00000 -0.04360 -0.04371 2.04884 A36 2.19180 0.00504 0.00000 0.02632 0.02633 2.21813 A37 1.87026 0.00052 0.00000 0.00355 0.00351 1.87378 A38 2.17562 0.00350 0.00000 0.00530 0.00565 2.18127 A39 2.12433 -0.00428 0.00000 -0.00742 -0.00770 2.11663 A40 1.90190 0.00017 0.00000 0.00005 0.00000 1.90190 A41 2.35431 0.00000 0.00000 -0.00005 -0.00006 2.35425 A42 2.02695 -0.00016 0.00000 0.00009 0.00008 2.02703 A43 1.88602 -0.00118 0.00000 -0.00354 -0.00364 1.88238 A44 1.05230 0.01036 0.00000 0.03714 0.03657 1.08886 A45 1.10081 0.00966 0.00000 0.02310 0.02239 1.12320 D1 -2.90574 0.00004 0.00000 -0.00824 -0.00870 -2.91444 D2 0.63202 0.00110 0.00000 0.00026 0.00011 0.63213 D3 -1.63564 -0.00041 0.00000 0.00262 0.00257 -1.63307 D4 0.11296 -0.00083 0.00000 -0.04303 -0.04272 0.07024 D5 -2.63247 0.00023 0.00000 -0.03453 -0.03391 -2.66638 D6 1.38306 -0.00128 0.00000 -0.03217 -0.03145 1.35161 D7 0.01534 0.00063 0.00000 0.00388 0.00411 0.01945 D8 3.01974 -0.00027 0.00000 -0.02609 -0.02526 2.99447 D9 -3.00703 0.00171 0.00000 0.04113 0.04165 -2.96538 D10 -0.00263 0.00082 0.00000 0.01117 0.01228 0.00965 D11 -0.75609 -0.00047 0.00000 0.05721 0.05664 -0.69945 D12 -2.93364 -0.00012 0.00000 0.05854 0.05831 -2.87533 D13 1.32233 0.00029 0.00000 0.06593 0.06553 1.38786 D14 2.75934 0.00059 0.00000 0.06816 0.06788 2.82722 D15 0.58178 0.00094 0.00000 0.06950 0.06955 0.65133 D16 -1.44544 0.00135 0.00000 0.07689 0.07677 -1.36866 D17 1.03096 -0.00122 0.00000 0.05056 0.04993 1.08089 D18 -1.14660 -0.00086 0.00000 0.05190 0.05160 -1.09500 D19 3.10937 -0.00046 0.00000 0.05929 0.05882 -3.11499 D20 1.93574 0.00039 0.00000 0.03473 0.03438 1.97011 D21 -2.17067 0.00027 0.00000 0.02036 0.02004 -2.15063 D22 -0.14445 0.00070 0.00000 0.02814 0.02822 -0.11623 D23 2.94824 0.00013 0.00000 0.00633 0.00585 2.95409 D24 -0.05927 0.00141 0.00000 0.04099 0.04114 -0.01813 D25 -0.53780 -0.00093 0.00000 -0.04325 -0.04218 -0.57998 D26 2.73787 0.00036 0.00000 -0.00858 -0.00688 2.73099 D27 1.64151 -0.00089 0.00000 -0.01023 -0.01081 1.63070 D28 -1.36600 0.00039 0.00000 0.02443 0.02448 -1.34152 D29 2.52009 0.00133 0.00000 0.10608 0.10556 2.62564 D30 -1.75062 0.00087 0.00000 0.09925 0.09904 -1.65158 D31 0.36629 0.00275 0.00000 0.09857 0.09853 0.46482 D32 -0.94717 -0.00017 0.00000 0.05298 0.05270 -0.89447 D33 1.06532 -0.00062 0.00000 0.04615 0.04618 1.11150 D34 -3.10096 0.00126 0.00000 0.04547 0.04567 -3.05529 D35 0.70967 0.00340 0.00000 0.07784 0.07818 0.78785 D36 2.72215 0.00294 0.00000 0.07101 0.07166 2.79382 D37 -1.44412 0.00482 0.00000 0.07033 0.07115 -1.37297 D38 -1.92790 -0.00039 0.00000 0.04012 0.03977 -1.88813 D39 2.21623 0.00045 0.00000 0.05600 0.05604 2.27227 D40 0.23798 -0.00313 0.00000 0.02001 0.02014 0.25812 D41 0.25098 -0.00093 0.00000 -0.09983 -0.10070 0.15028 D42 2.43576 -0.00109 0.00000 -0.11232 -0.11311 2.32266 D43 -1.80172 -0.00109 0.00000 -0.11388 -0.11441 -1.91612 D44 -1.90665 -0.00154 0.00000 -0.11470 -0.11477 -2.02142 D45 0.27814 -0.00169 0.00000 -0.12719 -0.12718 0.15097 D46 2.32385 -0.00169 0.00000 -0.12875 -0.12848 2.19537 D47 2.35905 0.00007 0.00000 -0.10706 -0.10748 2.25156 D48 -1.73935 -0.00009 0.00000 -0.11955 -0.11989 -1.85924 D49 0.30635 -0.00008 0.00000 -0.12111 -0.12119 0.18516 D50 -0.01630 -0.00053 0.00000 -0.02385 -0.02377 -0.04006 D51 -2.64484 -0.00230 0.00000 -0.00576 -0.00674 -2.65158 D52 3.12832 -0.00007 0.00000 -0.02671 -0.02634 3.10198 D53 0.49978 -0.00185 0.00000 -0.00862 -0.00931 0.49046 D54 -0.00231 -0.00009 0.00000 0.02835 0.02816 0.02585 D55 3.13689 -0.00045 0.00000 0.03060 0.03020 -3.11610 D56 0.02725 0.00088 0.00000 0.00992 0.00989 0.03714 D57 -2.62418 0.00284 0.00000 0.00936 0.00935 -2.61484 D58 2.61822 -0.00149 0.00000 -0.03673 -0.03723 2.58099 D59 -0.03321 0.00046 0.00000 -0.03730 -0.03777 -0.07098 D60 -1.79884 -0.00595 0.00000 -0.04277 -0.04320 -1.84204 D61 1.95959 -0.00581 0.00000 -0.00670 -0.00712 1.95247 D62 -0.02975 -0.00097 0.00000 0.00700 0.00696 -0.02279 D63 3.10219 0.00000 0.00000 0.01990 0.01987 3.12206 D64 2.63920 -0.00026 0.00000 0.01176 0.01187 2.65107 D65 -0.51204 0.00072 0.00000 0.02466 0.02478 -0.48726 D66 -1.97220 0.00449 0.00000 0.02095 0.02130 -1.95089 D67 1.72656 0.00503 0.00000 0.01675 0.01707 1.74363 D68 0.01943 0.00061 0.00000 -0.02213 -0.02200 -0.00257 D69 -3.11455 -0.00015 0.00000 -0.03230 -0.03219 3.13645 Item Value Threshold Converged? Maximum Force 0.021465 0.000450 NO RMS Force 0.003253 0.000300 NO Maximum Displacement 0.270822 0.001800 NO RMS Displacement 0.058884 0.001200 NO Predicted change in Energy=-4.202420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886513 -1.337382 -0.239119 2 6 0 -1.593426 -1.549347 0.268305 3 6 0 -2.552511 0.994284 0.277365 4 6 0 -3.379183 -0.025287 -0.219992 5 1 0 -3.426468 -2.136125 -0.765664 6 1 0 -4.324072 0.206749 -0.731429 7 1 0 -2.838536 2.050540 0.143024 8 1 0 -1.060837 -2.497917 0.095653 9 6 0 -1.592779 0.703781 1.384783 10 1 0 -0.691251 1.370149 1.314937 11 1 0 -2.094443 0.976957 2.355033 12 6 0 -1.149161 -0.750788 1.439476 13 1 0 -0.034181 -0.819782 1.556165 14 1 0 -1.605574 -1.233480 2.350074 15 6 0 -0.023148 1.704756 -0.945855 16 6 0 -1.165608 0.850740 -1.380553 17 6 0 -0.692175 -0.476069 -1.396215 18 6 0 0.716827 -0.449688 -0.924505 19 8 0 1.086448 0.884092 -0.659995 20 1 0 -1.898219 1.297458 -2.058175 21 1 0 -1.052023 -1.262129 -2.065697 22 8 0 0.141550 2.907937 -0.793539 23 8 0 1.578533 -1.296473 -0.730556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405163 0.000000 3 C 2.411427 2.718453 0.000000 4 C 1.401671 2.397941 1.403665 0.000000 5 H 1.098541 2.184821 3.413381 2.180741 0.000000 6 H 2.166399 3.397024 2.185476 1.099192 2.509168 7 H 3.409744 3.811192 1.102513 2.175578 4.324297 8 H 2.189065 1.101474 3.801787 3.404153 2.543417 9 C 2.911555 2.514580 1.493939 2.509598 4.006483 10 H 3.816411 3.229987 2.163821 3.395324 4.909610 11 H 3.565552 3.314764 2.127635 3.047261 4.604815 12 C 2.485994 1.485500 2.522929 2.872835 3.459469 13 H 3.409802 2.149906 3.356807 3.869754 4.316395 14 H 2.890592 2.105631 3.186808 3.348232 3.719980 15 C 4.237090 3.811712 2.898054 3.844853 5.134922 16 C 3.008698 2.943159 2.166287 2.648441 3.796175 17 C 2.625995 2.175961 2.902355 2.967611 3.260329 18 C 3.773832 2.822998 3.770692 4.177768 4.476181 19 O 4.571268 3.736990 3.759363 4.578474 5.431325 20 H 3.350831 3.689135 2.444333 2.705887 3.974371 21 H 2.589866 2.413127 3.582291 3.217465 2.844635 22 O 5.243975 4.899494 3.473740 4.618259 6.178518 23 O 4.492195 3.335116 4.830010 5.143494 5.075065 6 7 8 9 10 6 H 0.000000 7 H 2.524094 0.000000 8 H 4.318331 4.883741 0.000000 9 C 3.490753 2.215319 3.492233 0.000000 10 H 4.328799 2.539124 4.072491 1.123244 0.000000 11 H 3.884676 2.568898 4.271755 1.125911 1.790349 12 C 3.963554 3.518838 2.205929 1.521697 2.173377 13 H 4.968905 4.254425 2.450154 2.186286 2.299072 14 H 4.354326 4.144400 2.641582 2.164470 2.947266 15 C 4.559381 3.038361 4.452416 2.982879 2.381072 16 C 3.288158 2.561152 3.661102 2.801992 2.785762 17 C 3.754845 3.655117 2.539577 3.152314 3.280072 18 C 5.087126 4.475641 2.897595 3.463752 3.210855 19 O 5.453221 4.172642 4.076742 3.375187 2.701263 20 H 2.972317 2.509305 4.443542 3.507094 3.583287 21 H 3.826772 4.363927 2.489716 4.007872 4.299737 22 O 5.219392 3.239320 5.608891 3.551237 2.739346 23 O 6.091012 5.610360 3.015355 4.304985 4.055469 11 12 13 14 15 11 H 0.000000 12 C 2.171844 0.000000 13 H 2.848007 1.123191 0.000000 14 H 2.263857 1.127161 1.808512 0.000000 15 C 3.964318 3.603805 3.554366 4.690464 0.000000 16 C 3.851398 3.243105 3.563016 4.295943 1.491148 17 C 4.260223 2.885386 3.044280 3.929714 2.325171 18 C 4.549057 3.026711 2.618149 4.090323 2.278080 19 O 4.383729 3.475422 3.011703 4.559781 1.409400 20 H 4.429180 4.121889 4.584845 5.091557 2.217891 21 H 5.063892 3.543607 3.788081 4.450425 3.333923 22 O 4.317621 4.476445 4.409975 5.485078 1.223915 23 O 5.308493 3.528049 2.838516 4.430890 3.408682 16 17 18 19 20 16 C 0.000000 17 C 1.408832 0.000000 18 C 2.332950 1.486100 0.000000 19 O 2.364756 2.357023 1.409096 0.000000 20 H 1.093365 2.244579 3.343081 3.321749 0.000000 21 H 2.224082 1.093429 2.256371 3.339958 2.695847 22 O 2.507051 3.536921 3.409067 2.237547 2.890260 23 O 3.544479 2.504451 1.223601 2.236512 4.536392 21 22 23 21 H 0.000000 22 O 4.520227 0.000000 23 O 2.950188 4.443641 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329286 0.608021 -0.715637 2 6 0 1.429610 1.305384 0.108226 3 6 0 1.333012 -1.411062 0.147915 4 6 0 2.282091 -0.792423 -0.680826 5 1 0 2.936335 1.134535 -1.464681 6 1 0 2.867779 -1.373044 -1.407512 7 1 0 1.152054 -2.495439 0.064755 8 1 0 1.260243 2.386400 -0.018127 9 6 0 0.938996 -0.771010 1.439014 10 1 0 -0.119374 -1.034899 1.707144 11 1 0 1.575949 -1.217924 2.252792 12 6 0 1.104556 0.741647 1.443609 13 1 0 0.188178 1.238227 1.862201 14 1 0 1.962955 1.008858 2.123492 15 6 0 -1.523405 -1.082955 -0.215325 16 6 0 -0.339371 -0.739545 -1.054166 17 6 0 -0.268802 0.666986 -1.092878 18 6 0 -1.369214 1.189746 -0.241815 19 8 0 -2.105194 0.104135 0.273291 20 1 0 -0.070248 -1.435490 -1.853341 21 1 0 0.131714 1.251815 -1.925435 22 8 0 -2.065868 -2.127769 0.119438 23 8 0 -1.752205 2.304662 0.086025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194179 0.8638943 0.6652438 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1144706463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.004399 -0.007579 -0.011640 Ang= -1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.487118241920E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006912467 0.007740698 0.004747283 2 6 -0.008595053 0.001777324 -0.008183217 3 6 0.000720916 -0.007743409 -0.004333798 4 6 0.006663831 -0.002908269 0.002832100 5 1 0.000342958 0.000608689 -0.000328127 6 1 0.000296794 0.001391518 0.000499270 7 1 0.000611296 -0.000677897 0.000537989 8 1 -0.001400560 -0.000873961 0.000456460 9 6 -0.002219175 0.001119056 -0.000684415 10 1 -0.000162120 0.001121991 -0.001021933 11 1 -0.000847171 -0.000840174 -0.000177633 12 6 -0.000007890 0.001102946 0.000583387 13 1 -0.000024154 0.001185163 -0.000639992 14 1 0.001307228 -0.000232501 0.000590271 15 6 0.000221851 0.006529779 0.004865930 16 6 0.000971961 0.006190875 -0.000956473 17 6 -0.002720853 -0.005489029 0.001563407 18 6 0.004178322 -0.004077981 0.000883387 19 8 -0.000079278 0.000495978 0.000013974 20 1 -0.002724995 -0.002908710 0.000711303 21 1 0.001815072 -0.000385584 -0.000055339 22 8 -0.000615780 -0.007646488 -0.001073818 23 8 -0.004645668 0.004519987 -0.000830015 ------------------------------------------------------------------- Cartesian Forces: Max 0.008595053 RMS 0.003277973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009726556 RMS 0.002083516 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.17655 -0.00862 0.00429 0.00861 0.00992 Eigenvalues --- 0.01126 0.01225 0.01563 0.01742 0.01829 Eigenvalues --- 0.01988 0.02296 0.03410 0.03501 0.03599 Eigenvalues --- 0.03702 0.03815 0.04132 0.04401 0.04607 Eigenvalues --- 0.04680 0.04840 0.05075 0.05441 0.06077 Eigenvalues --- 0.06717 0.06967 0.07126 0.07332 0.07454 Eigenvalues --- 0.09201 0.09557 0.10269 0.11744 0.13584 Eigenvalues --- 0.14165 0.15265 0.15404 0.22025 0.27527 Eigenvalues --- 0.28841 0.29683 0.31728 0.32021 0.32087 Eigenvalues --- 0.32181 0.32323 0.32882 0.34493 0.35014 Eigenvalues --- 0.36164 0.36317 0.37685 0.38685 0.39522 Eigenvalues --- 0.43781 0.49228 0.51445 0.54160 0.55486 Eigenvalues --- 0.72648 0.89918 1.13750 Eigenvectors required to have negative eigenvalues: A45 A44 R6 R10 R2 1 -0.32283 -0.32122 -0.28719 -0.27092 -0.25235 D61 R20 D66 R7 D57 1 0.23817 0.22650 -0.22363 0.18851 0.18396 RFO step: Lambda0=2.402870143D-04 Lambda=-1.09058657D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08118357 RMS(Int)= 0.00343842 Iteration 2 RMS(Cart)= 0.00375824 RMS(Int)= 0.00127158 Iteration 3 RMS(Cart)= 0.00000998 RMS(Int)= 0.00127157 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65537 -0.00973 0.00000 -0.04577 -0.04649 2.60888 R2 2.64878 -0.00758 0.00000 -0.02299 -0.02404 2.62473 R3 2.07594 -0.00045 0.00000 0.00437 0.00437 2.08031 R4 2.08148 0.00000 0.00000 0.00390 0.00390 2.08538 R5 2.80719 0.00165 0.00000 0.01649 0.01611 2.82330 R6 4.56015 -0.00238 0.00000 -0.00601 -0.00652 4.55363 R7 2.65254 -0.00858 0.00000 -0.04293 -0.04321 2.60933 R8 2.08345 -0.00087 0.00000 0.00110 0.00110 2.08454 R9 2.82313 -0.00508 0.00000 -0.01752 -0.01698 2.80616 R10 4.61912 -0.00379 0.00000 -0.09422 -0.09371 4.52541 R11 2.07717 -0.00019 0.00000 0.00308 0.00308 2.08025 R12 2.12262 0.00060 0.00000 0.00583 0.00583 2.12845 R13 2.12766 0.00002 0.00000 0.00086 0.00086 2.12853 R14 2.87559 -0.00203 0.00000 0.00354 0.00374 2.87933 R15 2.12252 -0.00016 0.00000 0.00199 0.00199 2.12451 R16 2.13003 0.00005 0.00000 -0.00276 -0.00276 2.12726 R17 2.81786 0.00009 0.00000 -0.00446 -0.00376 2.81410 R18 2.66338 -0.00033 0.00000 0.00071 -0.00006 2.66332 R19 2.31286 -0.00773 0.00000 -0.02021 -0.02021 2.29266 R20 2.66231 0.00290 0.00000 -0.00768 -0.00561 2.65670 R21 2.06616 0.00070 0.00000 0.00063 0.00088 2.06704 R22 2.80832 -0.00022 0.00000 0.00426 0.00428 2.81260 R23 2.06628 -0.00079 0.00000 -0.00585 -0.00509 2.06119 R24 2.66281 0.00033 0.00000 0.00201 0.00081 2.66362 R25 2.31227 -0.00653 0.00000 -0.01998 -0.01998 2.29229 A1 2.04849 0.00161 0.00000 0.02162 0.02068 2.06917 A2 2.11265 -0.00071 0.00000 -0.02582 -0.02556 2.08709 A3 2.11111 -0.00092 0.00000 -0.00009 0.00013 2.11125 A4 2.11561 0.00039 0.00000 -0.01050 -0.01139 2.10423 A5 2.07011 -0.00114 0.00000 0.00696 0.00750 2.07761 A6 1.40933 0.00133 0.00000 0.04934 0.04999 1.45932 A7 2.02853 0.00069 0.00000 -0.00015 0.00031 2.02885 A8 1.41255 -0.00080 0.00000 0.01335 0.01411 1.42666 A9 2.25424 -0.00024 0.00000 -0.06292 -0.06422 2.19002 A10 2.09431 -0.00003 0.00000 -0.00966 -0.01035 2.08396 A11 2.09411 0.00096 0.00000 -0.00276 -0.00312 2.09099 A12 1.47985 -0.00001 0.00000 0.00124 0.00193 1.48178 A13 2.03005 -0.00109 0.00000 -0.00151 -0.00121 2.02884 A14 1.40422 -0.00008 0.00000 0.01150 0.01177 1.41599 A15 2.16571 0.00040 0.00000 0.02023 0.01903 2.18474 A16 2.06892 0.00119 0.00000 -0.00402 -0.00446 2.06445 A17 2.08679 0.00086 0.00000 0.01908 0.01909 2.10588 A18 2.11507 -0.00204 0.00000 -0.01846 -0.01828 2.09679 A19 1.93281 -0.00075 0.00000 -0.01630 -0.01548 1.91733 A20 1.88113 0.00056 0.00000 -0.00529 -0.00451 1.87662 A21 1.98210 -0.00141 0.00000 -0.00573 -0.00842 1.97368 A22 1.84135 0.00022 0.00000 0.01483 0.01438 1.85572 A23 1.91276 0.00182 0.00000 0.02164 0.02239 1.93515 A24 1.90799 -0.00036 0.00000 -0.00815 -0.00744 1.90055 A25 1.98049 -0.00098 0.00000 0.00526 0.00149 1.98198 A26 1.92385 0.00052 0.00000 -0.00275 -0.00148 1.92237 A27 1.86045 0.00065 0.00000 0.01046 0.01132 1.87177 A28 1.93034 0.00042 0.00000 -0.01364 -0.01265 1.91769 A29 1.89688 -0.00033 0.00000 0.01025 0.01133 1.90821 A30 1.86683 -0.00025 0.00000 -0.00925 -0.00974 1.85708 A31 1.90586 0.00005 0.00000 -0.00592 -0.00449 1.90136 A32 2.34956 0.00041 0.00000 0.01304 0.01230 2.36186 A33 2.02777 -0.00046 0.00000 -0.00711 -0.00783 2.01994 A34 1.85996 -0.00008 0.00000 0.01230 0.00999 1.86996 A35 2.04884 0.00461 0.00000 0.08304 0.07848 2.12732 A36 2.21813 -0.00404 0.00000 -0.01457 -0.01837 2.19976 A37 1.87378 -0.00073 0.00000 -0.00728 -0.00709 1.86669 A38 2.18127 -0.00158 0.00000 0.01402 0.01670 2.19797 A39 2.11663 0.00221 0.00000 0.01777 0.01321 2.12985 A40 1.90190 0.00040 0.00000 0.00168 0.00206 1.90397 A41 2.35425 -0.00017 0.00000 -0.00115 -0.00139 2.35286 A42 2.02703 -0.00024 0.00000 -0.00049 -0.00073 2.02630 A43 1.88238 0.00040 0.00000 0.00091 0.00041 1.88279 A44 1.08886 -0.00522 0.00000 0.03439 0.03317 1.12203 A45 1.12320 -0.00624 0.00000 -0.00532 -0.00577 1.11743 D1 -2.91444 -0.00028 0.00000 -0.04546 -0.04498 -2.95943 D2 0.63213 -0.00028 0.00000 -0.03516 -0.03527 0.59686 D3 -1.63307 -0.00049 0.00000 0.00810 0.00829 -1.62478 D4 0.07024 -0.00045 0.00000 -0.07587 -0.07553 -0.00529 D5 -2.66638 -0.00045 0.00000 -0.06557 -0.06582 -2.73220 D6 1.35161 -0.00065 0.00000 -0.02230 -0.02225 1.32935 D7 0.01945 -0.00039 0.00000 -0.00507 -0.00537 0.01408 D8 2.99447 -0.00052 0.00000 -0.02948 -0.03015 2.96433 D9 -2.96538 -0.00024 0.00000 0.02775 0.02802 -2.93736 D10 0.00965 -0.00037 0.00000 0.00334 0.00324 0.01289 D11 -0.69945 0.00103 0.00000 0.11103 0.11132 -0.58813 D12 -2.87533 0.00081 0.00000 0.12729 0.12804 -2.74729 D13 1.38786 0.00048 0.00000 0.13382 0.13406 1.52192 D14 2.82722 0.00108 0.00000 0.12331 0.12341 2.95063 D15 0.65133 0.00085 0.00000 0.13958 0.14013 0.79146 D16 -1.36866 0.00052 0.00000 0.14611 0.14615 -1.22251 D17 1.08089 0.00175 0.00000 0.14478 0.14358 1.22447 D18 -1.09500 0.00152 0.00000 0.16104 0.16030 -0.93469 D19 -3.11499 0.00119 0.00000 0.16758 0.16633 -2.94866 D20 1.97011 -0.00118 0.00000 -0.03584 -0.03522 1.93489 D21 -2.15063 -0.00092 0.00000 -0.06588 -0.06441 -2.21503 D22 -0.11623 -0.00073 0.00000 -0.06939 -0.06654 -0.18277 D23 2.95409 -0.00002 0.00000 0.00594 0.00595 2.96004 D24 -0.01813 -0.00019 0.00000 0.02700 0.02689 0.00876 D25 -0.57998 -0.00070 0.00000 -0.03486 -0.03450 -0.61448 D26 2.73099 -0.00087 0.00000 -0.01379 -0.01356 2.71742 D27 1.63070 0.00007 0.00000 -0.01070 -0.01145 1.61925 D28 -1.34152 -0.00010 0.00000 0.01036 0.00949 -1.33203 D29 2.62564 0.00052 0.00000 0.11203 0.11182 2.73746 D30 -1.65158 0.00070 0.00000 0.11809 0.11827 -1.53331 D31 0.46482 -0.00026 0.00000 0.10039 0.10052 0.56534 D32 -0.89447 0.00007 0.00000 0.07091 0.07062 -0.82385 D33 1.11150 0.00026 0.00000 0.07698 0.07707 1.18856 D34 -3.05529 -0.00071 0.00000 0.05927 0.05932 -2.99597 D35 0.78785 -0.00060 0.00000 0.09677 0.09670 0.88455 D36 2.79382 -0.00042 0.00000 0.10283 0.10314 2.89696 D37 -1.37297 -0.00138 0.00000 0.08513 0.08540 -1.28757 D38 -1.88813 -0.00039 0.00000 -0.03508 -0.03689 -1.92501 D39 2.27227 -0.00038 0.00000 -0.02233 -0.02331 2.24896 D40 0.25812 0.00094 0.00000 -0.03093 -0.03283 0.22529 D41 0.15028 -0.00030 0.00000 -0.12865 -0.12887 0.02141 D42 2.32266 -0.00003 0.00000 -0.13904 -0.13954 2.18312 D43 -1.91612 -0.00029 0.00000 -0.15196 -0.15191 -2.06804 D44 -2.02142 0.00029 0.00000 -0.11978 -0.11955 -2.14097 D45 0.15097 0.00057 0.00000 -0.13017 -0.13022 0.02074 D46 2.19537 0.00031 0.00000 -0.14308 -0.14260 2.05277 D47 2.25156 -0.00078 0.00000 -0.14500 -0.14522 2.10634 D48 -1.85924 -0.00051 0.00000 -0.15539 -0.15589 -2.01513 D49 0.18516 -0.00077 0.00000 -0.16830 -0.16827 0.01690 D50 -0.04006 0.00067 0.00000 0.03623 0.03653 -0.00353 D51 -2.65158 0.00150 0.00000 -0.07789 -0.08308 -2.73466 D52 3.10198 -0.00033 0.00000 0.02530 0.02730 3.12928 D53 0.49046 0.00050 0.00000 -0.08882 -0.09232 0.39815 D54 0.02585 -0.00010 0.00000 -0.02039 -0.02085 0.00500 D55 -3.11610 0.00070 0.00000 -0.01171 -0.01364 -3.12973 D56 0.03714 -0.00094 0.00000 -0.03664 -0.03645 0.00068 D57 -2.61484 -0.00142 0.00000 -0.09054 -0.08842 -2.70326 D58 2.58099 0.00181 0.00000 0.13273 0.12894 2.70994 D59 -0.07098 0.00133 0.00000 0.07883 0.07697 0.00599 D60 -1.84204 0.00407 0.00000 0.13218 0.13457 -1.70747 D61 1.95247 0.00283 0.00000 -0.02799 -0.02731 1.92516 D62 -0.02279 0.00091 0.00000 0.02590 0.02516 0.00237 D63 3.12206 0.00024 0.00000 0.00930 0.00921 3.13126 D64 2.65107 0.00013 0.00000 0.07650 0.07616 2.72723 D65 -0.48726 -0.00054 0.00000 0.05990 0.06020 -0.42706 D66 -1.95089 -0.00267 0.00000 0.00706 0.00733 -1.94357 D67 1.74363 -0.00226 0.00000 -0.04730 -0.04701 1.69662 D68 -0.00257 -0.00046 0.00000 -0.00276 -0.00201 -0.00458 D69 3.13645 0.00006 0.00000 0.01034 0.01059 -3.13614 Item Value Threshold Converged? Maximum Force 0.009727 0.000450 NO RMS Force 0.002084 0.000300 NO Maximum Displacement 0.410817 0.001800 NO RMS Displacement 0.081289 0.001200 NO Predicted change in Energy=-6.608098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894968 -1.305578 -0.219090 2 6 0 -1.613853 -1.542102 0.237804 3 6 0 -2.534079 0.999649 0.238106 4 6 0 -3.372351 -0.001266 -0.211421 5 1 0 -3.442889 -2.106227 -0.739305 6 1 0 -4.316429 0.253921 -0.716796 7 1 0 -2.823557 2.054190 0.093329 8 1 0 -1.138294 -2.526894 0.090090 9 6 0 -1.585672 0.725406 1.347343 10 1 0 -0.727418 1.453609 1.305679 11 1 0 -2.126680 0.928646 2.314145 12 6 0 -1.078609 -0.711382 1.358308 13 1 0 0.045510 -0.720106 1.344028 14 1 0 -1.388179 -1.208490 2.319686 15 6 0 -0.068823 1.667992 -0.848884 16 6 0 -1.156267 0.821782 -1.413669 17 6 0 -0.687566 -0.503619 -1.422741 18 6 0 0.691103 -0.480257 -0.862430 19 8 0 1.028797 0.845747 -0.524138 20 1 0 -1.929870 1.235261 -2.067152 21 1 0 -1.028654 -1.298658 -2.087024 22 8 0 0.075384 2.851691 -0.625343 23 8 0 1.536614 -1.320336 -0.637002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380562 0.000000 3 C 2.377676 2.703204 0.000000 4 C 1.388950 2.380818 1.380799 0.000000 5 H 1.100854 2.149034 3.380494 2.171290 0.000000 6 H 2.168017 3.382436 2.155161 1.100821 2.516720 7 H 3.375018 3.797047 1.103093 2.149174 4.287881 8 H 2.161738 1.103537 3.795607 3.385368 2.485158 9 C 2.879733 2.524571 1.484955 2.479923 3.977624 10 H 3.825743 3.301576 2.147048 3.378450 4.922212 11 H 3.464001 3.267840 2.116826 2.965623 4.501823 12 C 2.477986 1.494025 2.510154 2.868722 3.454763 13 H 3.381202 2.157057 3.291641 3.823340 4.293079 14 H 2.953849 2.120486 3.243754 3.435234 3.792781 15 C 4.150404 3.724609 2.775918 3.755806 5.063701 16 C 2.995957 2.919708 2.158325 2.652138 3.775797 17 C 2.639041 2.166533 2.903074 2.987930 3.259945 18 C 3.735632 2.766017 3.715253 4.143055 4.443965 19 O 4.485219 3.642249 3.646751 4.492809 5.362502 20 H 3.286732 3.623041 2.394743 2.655840 3.901019 21 H 2.640521 2.409678 3.599271 3.270173 2.880459 22 O 5.125516 4.785808 3.314348 4.494171 6.080476 23 O 4.451268 3.277180 4.766413 5.100883 5.042176 6 7 8 9 10 6 H 0.000000 7 H 2.475063 0.000000 8 H 4.299365 4.881235 0.000000 9 C 3.455430 2.206938 3.515436 0.000000 10 H 4.290764 2.494853 4.182210 1.126328 0.000000 11 H 3.799586 2.585442 4.226593 1.126367 1.802921 12 C 3.965015 3.506195 2.215406 1.523677 2.193921 13 H 4.921609 4.182405 2.497646 2.179512 2.307363 14 H 4.464697 4.202625 2.602255 2.173571 2.924309 15 C 4.478750 2.936916 4.429731 2.830674 2.263151 16 C 3.285532 2.563148 3.670865 2.795865 2.824531 17 C 3.773708 3.661054 2.566215 3.160769 3.358066 18 C 5.063161 4.437312 2.905635 3.394175 3.233069 19 O 5.381340 4.084389 4.055647 3.217511 2.608068 20 H 2.912413 2.477297 4.408412 3.469466 3.587416 21 H 3.885549 4.383744 2.502081 4.025168 4.379059 22 O 5.103410 3.091336 5.560040 3.342407 2.515546 23 O 6.061581 5.561646 3.023173 4.227452 4.073649 11 12 13 14 15 11 H 0.000000 12 C 2.168356 0.000000 13 H 2.894464 1.124244 0.000000 14 H 2.261142 1.125699 1.801636 0.000000 15 C 3.845278 3.398939 3.244218 4.478246 0.000000 16 C 3.853534 3.168672 3.380323 4.256023 1.489158 17 C 4.252852 2.816081 2.870414 3.872140 2.329818 18 C 4.473873 2.849031 2.311444 3.870349 2.278738 19 O 4.244969 3.226363 2.628459 4.260165 1.409368 20 H 4.396420 4.030860 4.400197 5.050712 2.266038 21 H 5.053398 3.495383 3.641520 4.422272 3.354890 22 O 4.145815 4.238167 4.078854 5.224967 1.213223 23 O 5.214107 3.345366 2.551106 4.160400 3.398887 16 17 18 19 20 16 C 0.000000 17 C 1.405863 0.000000 18 C 2.326359 1.488362 0.000000 19 O 2.359311 2.360970 1.409527 0.000000 20 H 1.093830 2.232104 3.356167 3.359513 0.000000 21 H 2.228443 1.090734 2.264283 3.357707 2.689486 22 O 2.501790 3.532144 3.396646 2.223298 2.951729 23 O 3.527534 2.496275 1.213029 2.227674 4.537942 21 22 23 21 H 0.000000 22 O 4.536608 0.000000 23 O 2.946801 4.420537 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315405 0.683505 -0.588879 2 6 0 1.353363 1.344011 0.148792 3 6 0 1.334654 -1.359075 0.131772 4 6 0 2.312434 -0.705440 -0.591631 5 1 0 2.944743 1.249968 -1.292394 6 1 0 2.950411 -1.266746 -1.291436 7 1 0 1.205627 -2.447532 0.007567 8 1 0 1.214461 2.433572 0.042229 9 6 0 0.856136 -0.783215 1.414151 10 1 0 -0.176014 -1.170084 1.645702 11 1 0 1.529259 -1.168413 2.230993 12 6 0 0.881485 0.740155 1.431289 13 1 0 -0.137251 1.136447 1.694069 14 1 0 1.578405 1.092167 2.242208 15 6 0 -1.404414 -1.126755 -0.254563 16 6 0 -0.282822 -0.703393 -1.137959 17 6 0 -0.265285 0.702359 -1.140442 18 6 0 -1.375905 1.151803 -0.257411 19 8 0 -2.038289 0.021182 0.261925 20 1 0 0.109210 -1.353235 -1.925665 21 1 0 0.137420 1.336096 -1.931585 22 8 0 -1.873710 -2.189685 0.094505 23 8 0 -1.801324 2.230256 0.099519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2302007 0.9098238 0.6921961 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.3546292850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999627 -0.008840 0.016468 -0.019933 Ang= -3.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480954286251E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008328046 -0.012095474 -0.007601898 2 6 0.011085119 -0.002338209 0.011234050 3 6 0.000151882 0.012768480 0.007153760 4 6 -0.012951288 0.001329272 -0.007897963 5 1 -0.002178109 0.000755057 0.000189631 6 1 -0.000669358 -0.001162229 0.000148286 7 1 0.001888062 0.001140968 0.000177862 8 1 0.000809293 0.001191963 0.000339729 9 6 0.001952672 -0.001180769 0.003900884 10 1 -0.000763078 -0.002208008 0.003653159 11 1 0.000236048 0.000266865 0.000003994 12 6 0.001657264 -0.000687766 -0.000104874 13 1 -0.000495452 -0.000233745 0.002130438 14 1 -0.000064730 0.000242717 -0.000017975 15 6 -0.000338804 -0.012854981 -0.008107498 16 6 -0.001765393 0.000451751 -0.000977511 17 6 0.000756765 0.001764497 -0.000474825 18 6 -0.009080811 0.008974012 -0.005826666 19 8 0.000564831 -0.000932698 -0.000251748 20 1 0.002574720 0.000720623 -0.000624000 21 1 0.001601023 -0.000700364 -0.001314650 22 8 0.000861497 0.016897814 0.002161898 23 8 0.012495894 -0.012109778 0.002105917 ------------------------------------------------------------------- Cartesian Forces: Max 0.016897814 RMS 0.005495506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017487890 RMS 0.004341027 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 16 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 --- -0.17911 -0.00448 0.00387 0.00557 0.00916 Eigenvalues --- 0.01128 0.01183 0.01568 0.01672 0.01863 Eigenvalues --- 0.01985 0.02324 0.03454 0.03529 0.03609 Eigenvalues --- 0.03707 0.03825 0.04164 0.04512 0.04666 Eigenvalues --- 0.04713 0.04880 0.05086 0.05475 0.06319 Eigenvalues --- 0.06774 0.07045 0.07174 0.07408 0.07670 Eigenvalues --- 0.09226 0.09633 0.10565 0.11757 0.13668 Eigenvalues --- 0.14291 0.15367 0.17759 0.22227 0.27929 Eigenvalues --- 0.28881 0.29809 0.31760 0.32060 0.32117 Eigenvalues --- 0.32181 0.32329 0.32896 0.34980 0.35214 Eigenvalues --- 0.36291 0.36354 0.37759 0.39230 0.40252 Eigenvalues --- 0.44609 0.49340 0.51541 0.55498 0.56667 Eigenvalues --- 0.73443 0.91689 1.13923 Eigenvectors required to have negative eigenvalues: A44 A45 R6 R10 R2 1 -0.32722 -0.32644 -0.27569 -0.25941 -0.24340 D61 D66 R20 D58 D57 1 0.23600 -0.23467 0.21476 -0.19270 0.19090 RFO step: Lambda0=7.259379978D-04 Lambda=-5.65939733D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.08346699 RMS(Int)= 0.00313488 Iteration 2 RMS(Cart)= 0.00405461 RMS(Int)= 0.00101567 Iteration 3 RMS(Cart)= 0.00000854 RMS(Int)= 0.00101566 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60888 0.01583 0.00000 0.04531 0.04575 2.65463 R2 2.62473 0.01118 0.00000 0.02102 0.02090 2.64563 R3 2.08031 0.00045 0.00000 -0.00420 -0.00420 2.07611 R4 2.08538 -0.00076 0.00000 -0.00225 -0.00225 2.08313 R5 2.82330 0.00232 0.00000 -0.00011 -0.00019 2.82310 R6 4.55363 0.00725 0.00000 -0.19586 -0.19550 4.35813 R7 2.60933 0.01574 0.00000 0.04192 0.04136 2.65069 R8 2.08454 0.00057 0.00000 0.00193 0.00193 2.08648 R9 2.80616 0.00849 0.00000 0.01407 0.01386 2.82002 R10 4.52541 0.00770 0.00000 -0.12253 -0.12284 4.40257 R11 2.08025 0.00024 0.00000 -0.00493 -0.00493 2.07532 R12 2.12845 -0.00214 0.00000 -0.00467 -0.00467 2.12378 R13 2.12853 -0.00006 0.00000 -0.00168 -0.00168 2.12685 R14 2.87933 0.00268 0.00000 -0.00458 -0.00499 2.87434 R15 2.12451 -0.00052 0.00000 -0.00114 -0.00114 2.12337 R16 2.12726 -0.00010 0.00000 -0.00078 -0.00078 2.12648 R17 2.81410 -0.00006 0.00000 -0.00346 -0.00347 2.81063 R18 2.66332 0.00260 0.00000 -0.00060 -0.00049 2.66283 R19 2.29266 0.01699 0.00000 0.01953 0.01953 2.31219 R20 2.65670 0.00139 0.00000 0.01676 0.01712 2.67382 R21 2.06704 -0.00310 0.00000 -0.00610 -0.00620 2.06084 R22 2.81260 0.00089 0.00000 0.00119 0.00114 2.81373 R23 2.06119 -0.00144 0.00000 -0.00287 -0.00221 2.05898 R24 2.66362 0.00133 0.00000 0.00163 0.00172 2.66534 R25 2.29229 0.01749 0.00000 0.02153 0.02153 2.31383 A1 2.06917 -0.00247 0.00000 -0.01228 -0.01246 2.05671 A2 2.08709 0.00342 0.00000 0.02008 0.01976 2.10685 A3 2.11125 -0.00079 0.00000 -0.01434 -0.01460 2.09664 A4 2.10423 -0.00037 0.00000 -0.00733 -0.00852 2.09571 A5 2.07761 0.00134 0.00000 -0.00961 -0.01054 2.06707 A6 1.45932 -0.00427 0.00000 0.03767 0.03726 1.49658 A7 2.02885 -0.00120 0.00000 -0.01195 -0.01262 2.01622 A8 1.42666 0.00019 0.00000 -0.01786 -0.01614 1.41052 A9 2.19002 0.00469 0.00000 0.04802 0.04590 2.23592 A10 2.08396 0.00115 0.00000 -0.00058 -0.00079 2.08317 A11 2.09099 -0.00067 0.00000 -0.00141 -0.00080 2.09019 A12 1.48178 -0.00380 0.00000 -0.05754 -0.05797 1.42381 A13 2.02884 -0.00047 0.00000 -0.02891 -0.03215 1.99669 A14 1.41599 0.00040 0.00000 0.06134 0.06186 1.47786 A15 2.18474 0.00407 0.00000 0.07320 0.07290 2.25764 A16 2.06445 -0.00227 0.00000 -0.01849 -0.01970 2.04476 A17 2.10588 0.00005 0.00000 -0.00213 -0.00189 2.10399 A18 2.09679 0.00237 0.00000 0.01448 0.01475 2.11154 A19 1.91733 0.00204 0.00000 0.00345 0.00426 1.92159 A20 1.87662 -0.00092 0.00000 0.00301 0.00288 1.87949 A21 1.97368 0.00153 0.00000 -0.00058 -0.00177 1.97191 A22 1.85572 -0.00057 0.00000 -0.00212 -0.00228 1.85344 A23 1.93515 -0.00343 0.00000 -0.01074 -0.01135 1.92379 A24 1.90055 0.00128 0.00000 0.00740 0.00873 1.90928 A25 1.98198 0.00172 0.00000 -0.00341 -0.00480 1.97718 A26 1.92237 0.00095 0.00000 0.00777 0.00777 1.93014 A27 1.87177 -0.00116 0.00000 -0.00062 0.00020 1.87197 A28 1.91769 -0.00195 0.00000 -0.01033 -0.01038 1.90731 A29 1.90821 0.00059 0.00000 0.00947 0.01040 1.91861 A30 1.85708 -0.00024 0.00000 -0.00248 -0.00267 1.85441 A31 1.90136 -0.00069 0.00000 0.00125 0.00108 1.90244 A32 2.36186 -0.00133 0.00000 -0.00801 -0.00811 2.35375 A33 2.01994 0.00202 0.00000 0.00654 0.00642 2.02635 A34 1.86996 -0.00002 0.00000 0.00053 0.00039 1.87034 A35 2.12732 -0.00784 0.00000 -0.00732 -0.00808 2.11924 A36 2.19976 0.00721 0.00000 0.03558 0.03427 2.23403 A37 1.86669 0.00120 0.00000 -0.00548 -0.00550 1.86118 A38 2.19797 0.00576 0.00000 0.04707 0.04723 2.24520 A39 2.12985 -0.00747 0.00000 -0.03577 -0.03551 2.09434 A40 1.90397 -0.00152 0.00000 0.00234 0.00223 1.90620 A41 2.35286 0.00052 0.00000 -0.00097 -0.00093 2.35193 A42 2.02630 0.00100 0.00000 -0.00130 -0.00126 2.02504 A43 1.88279 0.00103 0.00000 0.00126 0.00135 1.88414 A44 1.12203 0.01324 0.00000 0.03064 0.02732 1.14935 A45 1.11743 0.01320 0.00000 0.05766 0.05519 1.17262 D1 -2.95943 -0.00024 0.00000 -0.04699 -0.04675 -3.00618 D2 0.59686 0.00065 0.00000 0.03447 0.03404 0.63089 D3 -1.62478 -0.00263 0.00000 -0.04246 -0.04062 -1.66540 D4 -0.00529 0.00057 0.00000 -0.08735 -0.08771 -0.09300 D5 -2.73220 0.00147 0.00000 -0.00588 -0.00692 -2.73911 D6 1.32935 -0.00182 0.00000 -0.08281 -0.08157 1.24778 D7 0.01408 0.00009 0.00000 0.03003 0.03022 0.04430 D8 2.96433 0.00126 0.00000 -0.00454 -0.00450 2.95982 D9 -2.93736 -0.00121 0.00000 0.06712 0.06709 -2.87027 D10 0.01289 -0.00003 0.00000 0.03255 0.03237 0.04525 D11 -0.58813 -0.00146 0.00000 -0.08574 -0.08646 -0.67459 D12 -2.74729 -0.00088 0.00000 -0.07565 -0.07528 -2.82257 D13 1.52192 -0.00044 0.00000 -0.07640 -0.07626 1.44566 D14 2.95063 -0.00076 0.00000 -0.00877 -0.01021 2.94042 D15 0.79146 -0.00019 0.00000 0.00132 0.00098 0.79244 D16 -1.22251 0.00025 0.00000 0.00057 0.00000 -1.22251 D17 1.22447 -0.00292 0.00000 -0.00406 -0.00513 1.21935 D18 -0.93469 -0.00235 0.00000 0.00603 0.00606 -0.92863 D19 -2.94866 -0.00191 0.00000 0.00529 0.00508 -2.94358 D20 1.93489 0.00086 0.00000 -0.08626 -0.08554 1.84935 D21 -2.21503 0.00147 0.00000 -0.09897 -0.09991 -2.31494 D22 -0.18277 0.00102 0.00000 -0.11751 -0.11924 -0.30201 D23 2.96004 0.00039 0.00000 0.04196 0.04175 3.00179 D24 0.00876 -0.00052 0.00000 0.07820 0.07854 0.08730 D25 -0.61448 0.00029 0.00000 -0.04496 -0.04574 -0.66022 D26 2.71742 -0.00062 0.00000 -0.00872 -0.00894 2.70848 D27 1.61925 0.00246 0.00000 0.00460 0.00384 1.62309 D28 -1.33203 0.00155 0.00000 0.04084 0.04063 -1.29139 D29 2.73746 -0.00034 0.00000 -0.01286 -0.01361 2.72385 D30 -1.53331 -0.00045 0.00000 -0.01193 -0.01250 -1.54581 D31 0.56534 0.00147 0.00000 -0.00101 -0.00072 0.56462 D32 -0.82385 -0.00004 0.00000 -0.09058 -0.08988 -0.91373 D33 1.18856 -0.00015 0.00000 -0.08964 -0.08877 1.09980 D34 -2.99597 0.00177 0.00000 -0.07872 -0.07699 -3.07295 D35 0.88455 0.00256 0.00000 0.01392 0.01512 0.89967 D36 2.89696 0.00245 0.00000 0.01485 0.01623 2.91319 D37 -1.28757 0.00437 0.00000 0.02577 0.02801 -1.25956 D38 -1.92501 0.00016 0.00000 -0.07251 -0.07020 -1.99522 D39 2.24896 -0.00184 0.00000 -0.07334 -0.06876 2.18020 D40 0.22529 -0.00223 0.00000 -0.09345 -0.09407 0.13122 D41 0.02141 -0.00040 0.00000 0.06413 0.06498 0.08639 D42 2.18312 0.00060 0.00000 0.06391 0.06379 2.24691 D43 -2.06804 -0.00046 0.00000 0.06049 0.06057 -2.00747 D44 -2.14097 -0.00160 0.00000 0.06828 0.06934 -2.07163 D45 0.02074 -0.00059 0.00000 0.06806 0.06815 0.08889 D46 2.05277 -0.00166 0.00000 0.06464 0.06493 2.11770 D47 2.10634 0.00030 0.00000 0.07260 0.07347 2.17981 D48 -2.01513 0.00130 0.00000 0.07237 0.07228 -1.94285 D49 0.01690 0.00023 0.00000 0.06896 0.06906 0.08595 D50 -0.00353 -0.00008 0.00000 -0.02672 -0.02657 -0.03010 D51 -2.73466 -0.00076 0.00000 -0.10069 -0.10018 -2.83484 D52 3.12928 -0.00014 0.00000 -0.05934 -0.05938 3.06990 D53 0.39815 -0.00083 0.00000 -0.13330 -0.13298 0.26517 D54 0.00500 -0.00028 0.00000 0.01952 0.01944 0.02445 D55 -3.12973 -0.00021 0.00000 0.04505 0.04541 -3.08433 D56 0.00068 0.00039 0.00000 0.02249 0.02234 0.02302 D57 -2.70326 0.00376 0.00000 0.02105 0.01948 -2.68378 D58 2.70994 -0.00356 0.00000 0.08688 0.08863 2.79857 D59 0.00599 -0.00018 0.00000 0.08544 0.08578 0.09177 D60 -1.70747 -0.01045 0.00000 0.03514 0.03296 -1.67451 D61 1.92516 -0.00849 0.00000 -0.04199 -0.04573 1.87943 D62 0.00237 -0.00057 0.00000 -0.01130 -0.01120 -0.00883 D63 3.13126 0.00046 0.00000 -0.00296 -0.00318 3.12809 D64 2.72723 0.00015 0.00000 0.01508 0.01585 2.74308 D65 -0.42706 0.00119 0.00000 0.02341 0.02388 -0.40319 D66 -1.94357 0.00828 0.00000 0.02645 0.02845 -1.91512 D67 1.69662 0.00946 0.00000 0.01350 0.01462 1.71125 D68 -0.00458 0.00052 0.00000 -0.00551 -0.00544 -0.01003 D69 -3.13614 -0.00030 0.00000 -0.01209 -0.01178 3.13526 Item Value Threshold Converged? Maximum Force 0.017488 0.000450 NO RMS Force 0.004341 0.000300 NO Maximum Displacement 0.420085 0.001800 NO RMS Displacement 0.082468 0.001200 NO Predicted change in Energy=-3.102317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910616 -1.291786 -0.255156 2 6 0 -1.614160 -1.552418 0.218816 3 6 0 -2.470929 1.004525 0.248595 4 6 0 -3.368120 0.030728 -0.214329 5 1 0 -3.458508 -2.047185 -0.834961 6 1 0 -4.298162 0.315650 -0.724146 7 1 0 -2.743422 2.071734 0.171890 8 1 0 -1.168526 -2.552077 0.087460 9 6 0 -1.545924 0.683818 1.374844 10 1 0 -0.644257 1.353593 1.336738 11 1 0 -2.078757 0.929087 2.335383 12 6 0 -1.116700 -0.775278 1.393715 13 1 0 0.003621 -0.831643 1.459076 14 1 0 -1.511857 -1.279381 2.318917 15 6 0 -0.109400 1.713752 -0.952463 16 6 0 -1.183480 0.806209 -1.437064 17 6 0 -0.670290 -0.511464 -1.388275 18 6 0 0.710927 -0.411065 -0.841307 19 8 0 1.010847 0.942769 -0.583394 20 1 0 -2.018919 1.179846 -2.030140 21 1 0 -0.958286 -1.376305 -1.985152 22 8 0 0.013643 2.926588 -0.847642 23 8 0 1.594523 -1.216719 -0.577880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404769 0.000000 3 C 2.391679 2.696830 0.000000 4 C 1.400007 2.402154 1.402687 0.000000 5 H 1.098630 2.181022 3.385607 2.170502 0.000000 6 H 2.174645 3.403339 2.181640 1.098212 2.510037 7 H 3.394641 3.796302 1.104116 2.169128 4.300068 8 H 2.177291 1.102344 3.790993 3.405903 2.519879 9 C 2.902119 2.518295 1.492288 2.504476 3.999949 10 H 3.829953 3.261190 2.154677 3.402236 4.919510 11 H 3.512144 3.294476 2.124658 2.995086 4.562125 12 C 2.490722 1.493922 2.512555 2.881727 3.474019 13 H 3.412199 2.162169 3.310615 3.861684 4.327410 14 H 2.929596 2.120246 3.228355 3.402857 3.784959 15 C 4.167290 3.782071 2.742693 3.741212 5.037358 16 C 2.963358 2.913853 2.130329 2.620898 3.698667 17 C 2.629054 2.134764 2.867031 2.991724 3.230906 18 C 3.772906 2.798674 3.649108 4.150531 4.478964 19 O 4.525356 3.709469 3.580334 4.488138 5.383144 20 H 3.170907 3.561866 2.329739 2.537318 3.730227 21 H 2.609909 2.306222 3.598065 3.304975 2.832690 22 O 5.166915 4.883499 3.327035 4.497045 6.065840 23 O 4.517308 3.323111 4.705836 5.129925 5.127269 6 7 8 9 10 6 H 0.000000 7 H 2.510762 0.000000 8 H 4.321710 4.885391 0.000000 9 C 3.480822 2.192581 3.502971 0.000000 10 H 4.321526 2.505812 4.133982 1.123857 0.000000 11 H 3.829201 2.535375 4.242662 1.125479 1.798691 12 C 3.974564 3.499223 2.205902 1.521037 2.181408 13 H 4.958636 4.199129 2.493021 2.169057 2.282535 14 H 4.423556 4.166107 2.591724 2.178666 2.941081 15 C 4.421826 2.886242 4.516690 2.922452 2.378282 16 C 3.232668 2.573656 3.688154 2.837811 2.878257 17 C 3.779767 3.661271 2.567126 3.135326 3.302243 18 C 5.062885 4.373029 2.996479 3.347159 3.113586 19 O 5.347772 3.992437 4.172968 3.230919 2.568083 20 H 2.765394 2.483808 4.374316 3.473281 3.640844 21 H 3.950648 4.441680 2.392145 3.984847 4.311138 22 O 5.042213 3.061312 5.682227 3.521606 2.771039 23 O 6.090426 5.494893 3.140112 4.157834 3.909527 11 12 13 14 15 11 H 0.000000 12 C 2.171901 0.000000 13 H 2.864329 1.123640 0.000000 14 H 2.280126 1.125286 1.799020 0.000000 15 C 3.912033 3.565737 3.508180 4.650555 0.000000 16 C 3.879172 3.243281 3.532618 4.308702 1.487320 17 C 4.233746 2.829903 2.943481 3.878300 2.335833 18 C 4.435054 2.910016 2.443139 3.960020 2.280381 19 O 4.250307 3.374478 2.886992 4.441329 1.409107 20 H 4.373128 4.044662 4.506814 5.021872 2.256702 21 H 5.023676 3.435560 3.617268 4.340605 3.366825 22 O 4.301139 4.472714 4.409688 5.481279 1.223559 23 O 5.156023 3.381240 2.613129 4.247936 3.410474 16 17 18 19 20 16 C 0.000000 17 C 1.414923 0.000000 18 C 2.329261 1.488964 0.000000 19 O 2.358489 2.364075 1.410438 0.000000 20 H 1.090551 2.256395 3.375852 3.365822 0.000000 21 H 2.261522 1.089566 2.241951 3.349704 2.767829 22 O 2.505300 3.546865 3.409717 2.236019 2.929286 23 O 3.542279 2.506692 1.224425 2.236984 4.572696 21 22 23 21 H 0.000000 22 O 4.555597 0.000000 23 O 2.919370 4.442854 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352035 0.471635 -0.710700 2 6 0 1.457986 1.282771 0.007710 3 6 0 1.201821 -1.390615 0.253230 4 6 0 2.239305 -0.915964 -0.562774 5 1 0 2.964818 0.891968 -1.519900 6 1 0 2.793617 -1.594755 -1.224628 7 1 0 0.995264 -2.474596 0.290539 8 1 0 1.427482 2.369159 -0.176659 9 6 0 0.841273 -0.651090 1.498232 10 1 0 -0.222105 -0.874013 1.785611 11 1 0 1.482357 -1.052005 2.331887 12 6 0 1.049756 0.850811 1.378316 13 1 0 0.112466 1.382140 1.697288 14 1 0 1.857385 1.183766 2.087642 15 6 0 -1.482356 -1.085031 -0.220247 16 6 0 -0.322825 -0.746648 -1.088062 17 6 0 -0.235164 0.664737 -1.136184 18 6 0 -1.325464 1.189436 -0.268457 19 8 0 -2.050234 0.106907 0.272075 20 1 0 0.090087 -1.469417 -1.792625 21 1 0 0.189189 1.293790 -1.918087 22 8 0 -2.040355 -2.123106 0.108591 23 8 0 -1.703007 2.306664 0.060903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206074 0.8939471 0.6831816 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6220828705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999120 0.029867 -0.007172 0.028574 Ang= 4.81 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) = -0.476118352646E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 0.001334274 0.008892517 -0.001987442 2 6 -0.006018935 0.003526224 0.004129513 3 6 -0.005925292 0.001625084 0.006072189 4 6 0.008642305 -0.009735224 -0.002516356 5 1 -0.001326680 -0.001399101 0.002644489 6 1 -0.001031678 0.000164172 0.001549084 7 1 0.001623674 0.000215534 -0.002883879 8 1 0.001066539 0.000854568 -0.001662937 9 6 -0.001582821 -0.001640212 -0.001228725 10 1 0.000171591 -0.000142230 0.000540344 11 1 -0.000270825 -0.000255711 -0.000039481 12 6 0.001658630 -0.000505250 -0.001444389 13 1 0.000400960 -0.001175144 -0.000577166 14 1 -0.000529350 0.000607280 0.000268478 15 6 0.003425010 0.005198871 -0.006555556 16 6 -0.006020298 0.000084771 0.012033642 17 6 0.000165387 -0.003091417 0.008359829 18 6 0.006425678 -0.003088926 -0.000703689 19 8 -0.000036247 -0.001210763 0.000412520 20 1 0.004066377 -0.000250014 -0.007893049 21 1 0.000773413 0.002344875 -0.007854710 22 8 -0.001472011 -0.006443026 0.001205977 23 8 -0.005539701 0.005423122 -0.001868686 ------------------------------------------------------------------- Cartesian Forces: Max 0.012033642 RMS 0.003986015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009234428 RMS 0.001606780 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.18081 -0.00024 0.00490 0.00909 0.01057 Eigenvalues --- 0.01146 0.01354 0.01612 0.01760 0.01883 Eigenvalues --- 0.01992 0.02341 0.03469 0.03548 0.03614 Eigenvalues --- 0.03713 0.03830 0.04216 0.04572 0.04697 Eigenvalues --- 0.04782 0.04882 0.05079 0.05548 0.06421 Eigenvalues --- 0.06853 0.07118 0.07249 0.07424 0.07896 Eigenvalues --- 0.09248 0.09702 0.10645 0.11759 0.13730 Eigenvalues --- 0.14286 0.15408 0.17933 0.22308 0.27981 Eigenvalues --- 0.28886 0.29927 0.31784 0.32068 0.32122 Eigenvalues --- 0.32181 0.32333 0.32902 0.35017 0.35309 Eigenvalues --- 0.36359 0.36386 0.37795 0.39399 0.40327 Eigenvalues --- 0.44607 0.49360 0.51584 0.55510 0.57641 Eigenvalues --- 0.73692 0.92534 1.13940 Eigenvectors required to have negative eigenvalues: A44 A45 R6 R10 R2 1 0.32205 0.31117 0.29981 0.27448 0.24190 D66 D61 R20 D57 D58 1 0.23734 -0.23660 -0.21384 -0.20041 0.18623 RFO step: Lambda0=1.149514655D-04 Lambda=-4.60002059D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12066351 RMS(Int)= 0.00577837 Iteration 2 RMS(Cart)= 0.00788549 RMS(Int)= 0.00171251 Iteration 3 RMS(Cart)= 0.00002926 RMS(Int)= 0.00171241 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00171241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65463 -0.00368 0.00000 -0.00974 -0.00958 2.64505 R2 2.64563 -0.00923 0.00000 -0.00183 -0.00261 2.64302 R3 2.07611 0.00023 0.00000 0.00064 0.00064 2.07674 R4 2.08313 -0.00015 0.00000 -0.00070 -0.00070 2.08243 R5 2.82310 -0.00218 0.00000 -0.00647 -0.00692 2.81619 R6 4.35813 0.00208 0.00000 0.19162 0.19183 4.54996 R7 2.65069 -0.00159 0.00000 -0.00083 -0.00172 2.64897 R8 2.08648 0.00001 0.00000 -0.00172 -0.00172 2.08475 R9 2.82002 -0.00075 0.00000 -0.00198 -0.00233 2.81769 R10 4.40257 0.00108 0.00000 0.09142 0.09115 4.49372 R11 2.07532 0.00020 0.00000 0.00057 0.00057 2.07589 R12 2.12378 0.00003 0.00000 -0.00049 -0.00049 2.12329 R13 2.12685 0.00004 0.00000 0.00132 0.00132 2.12817 R14 2.87434 -0.00062 0.00000 0.00227 0.00128 2.87562 R15 2.12337 0.00043 0.00000 0.00175 0.00175 2.12512 R16 2.12648 0.00013 0.00000 0.00080 0.00080 2.12728 R17 2.81063 -0.00083 0.00000 0.00654 0.00709 2.81772 R18 2.66283 0.00014 0.00000 -0.00130 -0.00139 2.66144 R19 2.31219 -0.00643 0.00000 0.00274 0.00274 2.31493 R20 2.67382 -0.00124 0.00000 -0.00924 -0.00702 2.66679 R21 2.06084 0.00076 0.00000 0.00327 0.00409 2.06494 R22 2.81373 -0.00018 0.00000 -0.00475 -0.00505 2.80869 R23 2.05898 0.00071 0.00000 0.00202 0.00339 2.06237 R24 2.66534 -0.00129 0.00000 0.00114 0.00053 2.66587 R25 2.31383 -0.00797 0.00000 0.00208 0.00208 2.31591 A1 2.05671 0.00085 0.00000 0.00602 0.00465 2.06136 A2 2.10685 -0.00059 0.00000 0.00105 0.00154 2.10839 A3 2.09664 -0.00005 0.00000 -0.00084 -0.00057 2.09607 A4 2.09571 -0.00039 0.00000 0.00750 0.00686 2.10257 A5 2.06707 0.00026 0.00000 0.02267 0.02162 2.08869 A6 1.49658 0.00029 0.00000 -0.08283 -0.08354 1.41304 A7 2.01622 0.00012 0.00000 0.00222 0.00154 2.01777 A8 1.41052 -0.00087 0.00000 0.04651 0.04963 1.46014 A9 2.23592 0.00036 0.00000 -0.02412 -0.02785 2.20807 A10 2.08317 0.00100 0.00000 0.01489 0.01590 2.09906 A11 2.09019 -0.00148 0.00000 -0.01231 -0.01094 2.07925 A12 1.42381 0.00063 0.00000 0.08459 0.08324 1.50705 A13 1.99669 0.00113 0.00000 0.01734 0.01449 2.01118 A14 1.47786 -0.00076 0.00000 -0.08105 -0.08008 1.39778 A15 2.25764 -0.00076 0.00000 -0.04085 -0.04260 2.21504 A16 2.04476 0.00191 0.00000 0.01021 0.00776 2.05251 A17 2.10399 -0.00079 0.00000 -0.00279 -0.00208 2.10192 A18 2.11154 -0.00094 0.00000 -0.00042 0.00055 2.11209 A19 1.92159 0.00023 0.00000 0.00345 0.00525 1.92683 A20 1.87949 0.00030 0.00000 -0.00993 -0.00898 1.87051 A21 1.97191 -0.00039 0.00000 0.00637 0.00188 1.97378 A22 1.85344 -0.00006 0.00000 0.00390 0.00323 1.85667 A23 1.92379 -0.00002 0.00000 0.00069 0.00080 1.92459 A24 1.90928 -0.00003 0.00000 -0.00495 -0.00241 1.90687 A25 1.97718 -0.00090 0.00000 0.01189 0.00773 1.98491 A26 1.93014 -0.00035 0.00000 -0.00848 -0.00751 1.92263 A27 1.87197 0.00040 0.00000 0.00243 0.00399 1.87596 A28 1.90731 0.00153 0.00000 0.00562 0.00591 1.91322 A29 1.91861 -0.00068 0.00000 -0.00968 -0.00747 1.91114 A30 1.85441 0.00000 0.00000 -0.00295 -0.00358 1.85083 A31 1.90244 0.00030 0.00000 0.00250 0.00343 1.90587 A32 2.35375 -0.00023 0.00000 -0.00387 -0.00445 2.34929 A33 2.02635 -0.00004 0.00000 0.00214 0.00158 2.02793 A34 1.87034 -0.00032 0.00000 -0.00691 -0.00907 1.86127 A35 2.11924 0.00077 0.00000 -0.02593 -0.03100 2.08823 A36 2.23403 -0.00164 0.00000 -0.01720 -0.02027 2.21376 A37 1.86118 0.00034 0.00000 0.01022 0.01068 1.87186 A38 2.24520 -0.00215 0.00000 -0.03424 -0.03301 2.21219 A39 2.09434 0.00077 0.00000 0.01896 0.01775 2.11209 A40 1.90620 0.00001 0.00000 -0.00400 -0.00430 1.90190 A41 2.35193 0.00024 0.00000 0.00218 0.00231 2.35424 A42 2.02504 -0.00024 0.00000 0.00186 0.00199 2.02704 A43 1.88414 -0.00036 0.00000 -0.00085 -0.00094 1.88320 A44 1.14935 -0.00150 0.00000 -0.03279 -0.03841 1.11095 A45 1.17262 -0.00270 0.00000 -0.03873 -0.04277 1.12985 D1 -3.00618 0.00066 0.00000 0.04684 0.04776 -2.95842 D2 0.63089 0.00062 0.00000 -0.02560 -0.02595 0.60494 D3 -1.66540 -0.00010 0.00000 0.04919 0.05256 -1.61284 D4 -0.09300 0.00168 0.00000 0.07727 0.07719 -0.01581 D5 -2.73911 0.00165 0.00000 0.00483 0.00348 -2.73563 D6 1.24778 0.00092 0.00000 0.07962 0.08199 1.32977 D7 0.04430 -0.00025 0.00000 -0.05014 -0.05004 -0.00574 D8 2.95982 0.00050 0.00000 -0.01608 -0.01716 2.94266 D9 -2.87027 -0.00119 0.00000 -0.08063 -0.07953 -2.94980 D10 0.04525 -0.00044 0.00000 -0.04657 -0.04666 -0.00140 D11 -0.67459 0.00044 0.00000 0.13314 0.13218 -0.54241 D12 -2.82257 -0.00065 0.00000 0.12355 0.12452 -2.69805 D13 1.44566 -0.00070 0.00000 0.13012 0.13046 1.57612 D14 2.94042 0.00055 0.00000 0.06280 0.06080 3.00121 D15 0.79244 -0.00054 0.00000 0.05321 0.05314 0.84558 D16 -1.22251 -0.00059 0.00000 0.05978 0.05907 -1.16344 D17 1.21935 0.00145 0.00000 0.00999 0.00718 1.22652 D18 -0.92863 0.00036 0.00000 0.00039 -0.00048 -0.92912 D19 -2.94358 0.00031 0.00000 0.00696 0.00545 -2.93814 D20 1.84935 0.00148 0.00000 0.12695 0.12791 1.97727 D21 -2.31494 0.00118 0.00000 0.14549 0.14346 -2.17148 D22 -0.30201 0.00072 0.00000 0.18050 0.17803 -0.12399 D23 3.00179 -0.00119 0.00000 -0.01857 -0.01974 2.98205 D24 0.08730 -0.00197 0.00000 -0.05247 -0.05247 0.03484 D25 -0.66022 0.00053 0.00000 0.02893 0.02788 -0.63233 D26 2.70848 -0.00024 0.00000 -0.00497 -0.00484 2.70364 D27 1.62309 -0.00042 0.00000 0.02975 0.02742 1.65052 D28 -1.29139 -0.00120 0.00000 -0.00415 -0.00530 -1.29669 D29 2.72385 -0.00105 0.00000 0.08648 0.08519 2.80905 D30 -1.54581 -0.00083 0.00000 0.08740 0.08676 -1.45905 D31 0.56462 -0.00091 0.00000 0.07837 0.07879 0.64341 D32 -0.91373 0.00060 0.00000 0.13161 0.13139 -0.78234 D33 1.09980 0.00082 0.00000 0.13253 0.13295 1.23275 D34 -3.07295 0.00074 0.00000 0.12350 0.12498 -2.94797 D35 0.89967 0.00007 0.00000 0.00277 0.00500 0.90467 D36 2.91319 0.00029 0.00000 0.00368 0.00657 2.91976 D37 -1.25956 0.00021 0.00000 -0.00535 -0.00140 -1.26096 D38 -1.99522 0.00150 0.00000 0.11902 0.12084 -1.87438 D39 2.18020 0.00042 0.00000 0.10185 0.10641 2.28661 D40 0.13122 -0.00018 0.00000 0.16277 0.16219 0.29341 D41 0.08639 -0.00057 0.00000 -0.15065 -0.14995 -0.06356 D42 2.24691 -0.00050 0.00000 -0.14901 -0.14972 2.09719 D43 -2.00747 0.00000 0.00000 -0.15484 -0.15489 -2.16236 D44 -2.07163 -0.00057 0.00000 -0.16030 -0.15879 -2.23042 D45 0.08889 -0.00050 0.00000 -0.15866 -0.15856 -0.06967 D46 2.11770 0.00000 0.00000 -0.16448 -0.16374 1.95396 D47 2.17981 -0.00047 0.00000 -0.16251 -0.16175 2.01807 D48 -1.94285 -0.00040 0.00000 -0.16087 -0.16152 -2.10437 D49 0.08595 0.00010 0.00000 -0.16670 -0.16669 -0.08074 D50 -0.03010 -0.00101 0.00000 0.03198 0.03234 0.00223 D51 -2.83484 0.00262 0.00000 0.17061 0.16852 -2.66632 D52 3.06990 -0.00004 0.00000 0.05711 0.05794 3.12784 D53 0.26517 0.00358 0.00000 0.19574 0.19412 0.45929 D54 0.02445 0.00120 0.00000 -0.00434 -0.00487 0.01958 D55 -3.08433 0.00045 0.00000 -0.02400 -0.02500 -3.10933 D56 0.02302 0.00041 0.00000 -0.04470 -0.04497 -0.02195 D57 -2.68378 0.00265 0.00000 -0.03954 -0.04078 -2.72456 D58 2.79857 -0.00289 0.00000 -0.19737 -0.19646 2.60211 D59 0.09177 -0.00064 0.00000 -0.19220 -0.19228 -0.10051 D60 -1.67451 -0.00256 0.00000 -0.09321 -0.09516 -1.76967 D61 1.87943 0.00144 0.00000 0.07500 0.06938 1.94881 D62 -0.00883 0.00032 0.00000 0.04360 0.04367 0.03485 D63 3.12809 0.00103 0.00000 0.05376 0.05342 -3.10168 D64 2.74308 -0.00256 0.00000 0.02329 0.02472 2.76781 D65 -0.40319 -0.00184 0.00000 0.03346 0.03447 -0.36872 D66 -1.91512 -0.00043 0.00000 -0.01152 -0.00772 -1.92284 D67 1.71125 0.00230 0.00000 -0.00150 0.00089 1.71213 D68 -0.01003 -0.00095 0.00000 -0.02376 -0.02325 -0.03328 D69 3.13526 -0.00151 0.00000 -0.03179 -0.03095 3.10432 Item Value Threshold Converged? Maximum Force 0.009234 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.459429 0.001800 NO RMS Displacement 0.121194 0.001200 NO Predicted change in Energy=-2.827250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891531 -1.323659 -0.213287 2 6 0 -1.596057 -1.531990 0.274061 3 6 0 -2.541531 1.004648 0.227467 4 6 0 -3.381977 -0.014166 -0.242262 5 1 0 -3.433631 -2.126751 -0.731841 6 1 0 -4.308919 0.220972 -0.782841 7 1 0 -2.819076 2.063166 0.087590 8 1 0 -1.105956 -2.512032 0.157147 9 6 0 -1.646898 0.730166 1.388302 10 1 0 -0.814545 1.483871 1.428093 11 1 0 -2.257793 0.882082 2.322114 12 6 0 -1.079732 -0.681892 1.383844 13 1 0 0.043382 -0.637593 1.347797 14 1 0 -1.339990 -1.194438 2.351719 15 6 0 -0.022203 1.648068 -0.845308 16 6 0 -1.152695 0.836278 -1.380365 17 6 0 -0.704298 -0.501049 -1.425115 18 6 0 0.703995 -0.509848 -0.950031 19 8 0 1.072456 0.801573 -0.583232 20 1 0 -1.888689 1.302916 -2.039603 21 1 0 -1.086110 -1.296628 -2.067252 22 8 0 0.147164 2.838761 -0.612473 23 8 0 1.567881 -1.369480 -0.820999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399701 0.000000 3 C 2.395366 2.707512 0.000000 4 C 1.398625 2.399977 1.401776 0.000000 5 H 1.098966 2.177673 3.394374 2.169187 0.000000 6 H 2.172387 3.398461 2.181405 1.098515 2.506099 7 H 3.400936 3.802064 1.103203 2.177376 4.313299 8 H 2.176633 1.101976 3.799060 3.402813 2.521272 9 C 2.886590 2.522195 1.491056 2.494648 3.981130 10 H 3.858785 3.322343 2.157229 3.409679 4.955958 11 H 3.419821 3.234217 2.117328 2.939911 4.445482 12 C 2.499062 1.490261 2.513659 2.896621 3.479164 13 H 3.394316 2.154208 3.260961 3.827536 4.316492 14 H 3.000539 2.120419 3.285137 3.505922 3.841989 15 C 4.178954 3.720587 2.812801 3.796679 5.089202 16 C 3.008480 2.922736 2.131276 2.643527 3.795101 17 C 2.632337 2.178364 2.893713 2.967518 3.251583 18 C 3.759373 2.798823 3.770097 4.176339 4.447688 19 O 4.512944 3.647112 3.709362 4.541328 5.376057 20 H 3.352614 3.670880 2.377976 2.682359 3.982424 21 H 2.587945 2.407735 3.560879 3.200985 2.825470 22 O 5.169019 4.788343 3.361332 4.553141 6.123124 23 O 4.500862 3.352024 4.860352 5.164582 5.059301 6 7 8 9 10 6 H 0.000000 7 H 2.524076 0.000000 8 H 4.314147 4.885904 0.000000 9 C 3.472678 2.200623 3.510016 0.000000 10 H 4.323631 2.480056 4.203268 1.123595 0.000000 11 H 3.779540 2.589034 4.187341 1.126178 1.801219 12 C 3.992159 3.498705 2.203381 1.521711 2.182386 13 H 4.921308 4.132298 2.500429 2.174730 2.289780 14 H 4.543499 4.233906 2.570403 2.174044 2.881409 15 C 4.518455 2.977432 4.414280 2.910531 2.413114 16 C 3.270686 2.537119 3.684740 2.814430 2.901924 17 C 3.731906 3.651816 2.590161 3.212429 3.477478 18 C 5.068664 4.484315 2.917277 3.540076 3.454903 19 O 5.416284 4.145556 4.034057 3.359603 2.841079 20 H 2.933865 2.443061 4.471265 3.483825 3.634755 21 H 3.786730 4.351406 2.534867 4.045150 4.474635 22 O 5.170930 3.144871 5.549200 3.415836 2.631449 23 O 6.088330 5.643933 3.067832 4.429935 4.344649 11 12 13 14 15 11 H 0.000000 12 C 2.171219 0.000000 13 H 2.924741 1.124565 0.000000 14 H 2.270501 1.125708 1.797679 0.000000 15 C 3.951855 3.393552 3.168321 4.476313 0.000000 16 C 3.864155 3.154523 3.323517 4.252921 1.491074 17 C 4.285805 2.839702 2.875189 3.892219 2.328118 18 C 4.627806 2.942491 2.394315 3.943107 2.279239 19 O 4.420189 3.271386 2.618982 4.291607 1.408373 20 H 4.397490 4.039042 4.355795 5.081491 2.242597 21 H 5.038468 3.505425 3.656862 4.427437 3.360994 22 O 4.268983 4.229132 3.992301 5.221567 1.225009 23 O 5.439161 3.513398 2.750170 4.307260 3.410946 16 17 18 19 20 16 C 0.000000 17 C 1.411207 0.000000 18 C 2.333354 1.486294 0.000000 19 O 2.363878 2.358484 1.410720 0.000000 20 H 1.092718 2.243806 3.345936 3.337775 0.000000 21 H 2.241771 1.091360 2.252039 3.356214 2.720759 22 O 2.507834 3.541145 3.411332 2.237667 2.922365 23 O 3.546800 2.506377 1.225527 2.239520 4.535920 21 22 23 21 H 0.000000 22 O 4.553987 0.000000 23 O 2.932937 4.446483 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282562 0.819225 -0.592326 2 6 0 1.300079 1.376363 0.234407 3 6 0 1.409129 -1.321511 0.033889 4 6 0 2.339608 -0.573986 -0.701225 5 1 0 2.863782 1.449946 -1.279421 6 1 0 2.962669 -1.046738 -1.472611 7 1 0 1.313450 -2.408008 -0.131724 8 1 0 1.105488 2.460903 0.218305 9 6 0 1.004185 -0.846882 1.388139 10 1 0 0.035716 -1.325289 1.697428 11 1 0 1.784133 -1.210160 2.114766 12 6 0 0.897510 0.668161 1.482312 13 1 0 -0.150885 0.955717 1.770108 14 1 0 1.561141 1.040760 2.311759 15 6 0 -1.384728 -1.154244 -0.245817 16 6 0 -0.268604 -0.686534 -1.116918 17 6 0 -0.300195 0.724096 -1.091845 18 6 0 -1.447421 1.124111 -0.235730 19 8 0 -2.061909 -0.036593 0.279345 20 1 0 0.078681 -1.319605 -1.937069 21 1 0 0.097228 1.399736 -1.851208 22 8 0 -1.820494 -2.252141 0.078800 23 8 0 -1.948116 2.192478 0.095648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193516 0.8859303 0.6775496 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8742656127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997740 -0.047868 -0.000984 -0.047155 Ang= -7.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497890992407E-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 0.001655121 0.005218055 -0.000927533 2 6 -0.003970080 0.002703192 -0.000581636 3 6 -0.002448635 -0.000792758 0.000219002 4 6 0.006524744 -0.003100090 -0.000078867 5 1 -0.000326339 -0.000823455 0.001105217 6 1 -0.000627410 0.000274266 0.000997609 7 1 0.000088136 -0.000384441 -0.000962461 8 1 0.000309615 0.000275434 -0.001163992 9 6 -0.001303375 -0.001424325 -0.000280113 10 1 0.000089869 -0.000260614 -0.000000121 11 1 0.000263711 -0.000020977 0.000187279 12 6 0.001239308 -0.000203377 0.000331429 13 1 0.000123922 -0.000487167 0.000154438 14 1 -0.000582397 0.000279935 0.000114632 15 6 0.001880902 0.008574774 -0.000836127 16 6 -0.001801716 0.002581441 0.004190255 17 6 -0.000762182 -0.004591670 0.004490680 18 6 0.006497491 -0.005846603 -0.000123777 19 8 0.000172884 -0.000386983 -0.000256758 20 1 0.000373643 -0.001105912 -0.001927992 21 1 0.001290563 0.001094115 -0.002740217 22 8 -0.001146523 -0.009326250 -0.001251851 23 8 -0.007541253 0.007753411 -0.000659094 ------------------------------------------------------------------- Cartesian Forces: Max 0.009326250 RMS 0.002879241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010823843 RMS 0.001482641 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 14 15 16 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 --- -0.17625 0.00158 0.00510 0.00937 0.01085 Eigenvalues --- 0.01144 0.01506 0.01632 0.01660 0.01844 Eigenvalues --- 0.01986 0.02317 0.03481 0.03543 0.03606 Eigenvalues --- 0.03708 0.03825 0.04214 0.04505 0.04699 Eigenvalues --- 0.04766 0.04893 0.05164 0.05483 0.06240 Eigenvalues --- 0.06861 0.07047 0.07165 0.07413 0.07593 Eigenvalues --- 0.09218 0.09659 0.10563 0.11753 0.13688 Eigenvalues --- 0.14282 0.15371 0.17952 0.22152 0.27938 Eigenvalues --- 0.28908 0.29961 0.31784 0.32061 0.32121 Eigenvalues --- 0.32182 0.32333 0.32899 0.35009 0.35199 Eigenvalues --- 0.36263 0.36393 0.37771 0.39576 0.40320 Eigenvalues --- 0.44653 0.49361 0.51516 0.55478 0.58049 Eigenvalues --- 0.73882 0.93278 1.13899 Eigenvectors required to have negative eigenvalues: A44 A45 R6 R10 R2 1 -0.32029 -0.31555 -0.29513 -0.27449 -0.23771 D66 D61 R20 R7 D57 1 -0.23407 0.23249 0.21849 0.19347 0.18617 RFO step: Lambda0=5.438725755D-05 Lambda=-1.24710960D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03615273 RMS(Int)= 0.00056761 Iteration 2 RMS(Cart)= 0.00078189 RMS(Int)= 0.00016859 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00016859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64505 -0.00353 0.00000 -0.01469 -0.01480 2.63025 R2 2.64302 -0.00513 0.00000 -0.00492 -0.00500 2.63802 R3 2.07674 0.00024 0.00000 0.00119 0.00119 2.07794 R4 2.08243 0.00002 0.00000 0.00067 0.00067 2.08310 R5 2.81619 -0.00038 0.00000 -0.00133 -0.00133 2.81485 R6 4.54996 -0.00074 0.00000 0.01592 0.01590 4.56586 R7 2.64897 -0.00369 0.00000 -0.01713 -0.01710 2.63187 R8 2.08475 -0.00027 0.00000 -0.00155 -0.00155 2.08320 R9 2.81769 -0.00020 0.00000 -0.00120 -0.00121 2.81648 R10 4.49372 -0.00051 0.00000 0.05903 0.05906 4.55278 R11 2.07589 0.00010 0.00000 0.00196 0.00196 2.07785 R12 2.12329 -0.00011 0.00000 0.00021 0.00021 2.12350 R13 2.12817 0.00001 0.00000 0.00016 0.00016 2.12833 R14 2.87562 -0.00089 0.00000 0.00148 0.00147 2.87709 R15 2.12512 0.00010 0.00000 -0.00069 -0.00069 2.12443 R16 2.12728 0.00011 0.00000 0.00059 0.00059 2.12787 R17 2.81772 -0.00051 0.00000 -0.00212 -0.00212 2.81560 R18 2.66144 -0.00033 0.00000 0.00175 0.00170 2.66314 R19 2.31493 -0.00946 0.00000 -0.01247 -0.01247 2.30246 R20 2.66679 0.00109 0.00000 -0.00157 -0.00142 2.66537 R21 2.06494 0.00009 0.00000 0.00053 0.00063 2.06557 R22 2.80869 -0.00103 0.00000 0.00246 0.00249 2.81118 R23 2.06237 -0.00024 0.00000 0.00230 0.00231 2.06468 R24 2.66587 -0.00069 0.00000 -0.00206 -0.00210 2.66378 R25 2.31591 -0.01082 0.00000 -0.01468 -0.01468 2.30123 A1 2.06136 0.00043 0.00000 0.00003 -0.00014 2.06121 A2 2.10839 -0.00062 0.00000 -0.00353 -0.00367 2.10472 A3 2.09607 0.00030 0.00000 0.00898 0.00886 2.10493 A4 2.10257 -0.00021 0.00000 -0.00131 -0.00136 2.10121 A5 2.08869 0.00020 0.00000 0.00725 0.00734 2.09603 A6 1.41304 -0.00031 0.00000 0.01986 0.01971 1.43275 A7 2.01777 -0.00001 0.00000 0.00363 0.00326 2.02103 A8 1.46014 -0.00081 0.00000 -0.03796 -0.03789 1.42226 A9 2.20807 0.00109 0.00000 -0.00668 -0.00696 2.20111 A10 2.09906 0.00003 0.00000 0.00074 0.00028 2.09934 A11 2.07925 -0.00058 0.00000 0.00505 0.00475 2.08400 A12 1.50705 -0.00057 0.00000 -0.04633 -0.04641 1.46064 A13 2.01118 0.00065 0.00000 0.01334 0.01309 2.02427 A14 1.39778 -0.00044 0.00000 0.00916 0.00948 1.40725 A15 2.21504 0.00091 0.00000 -0.00113 -0.00172 2.21331 A16 2.05251 0.00128 0.00000 0.00910 0.00908 2.06159 A17 2.10192 -0.00028 0.00000 -0.00045 -0.00063 2.10129 A18 2.11209 -0.00090 0.00000 -0.00368 -0.00386 2.10823 A19 1.92683 0.00022 0.00000 -0.00010 -0.00005 1.92678 A20 1.87051 0.00024 0.00000 -0.00050 -0.00041 1.87010 A21 1.97378 -0.00024 0.00000 0.00665 0.00644 1.98022 A22 1.85667 -0.00006 0.00000 -0.00023 -0.00027 1.85640 A23 1.92459 -0.00001 0.00000 -0.00450 -0.00455 1.92004 A24 1.90687 -0.00013 0.00000 -0.00162 -0.00146 1.90541 A25 1.98491 -0.00107 0.00000 -0.00546 -0.00567 1.97924 A26 1.92263 0.00012 0.00000 -0.00050 -0.00039 1.92223 A27 1.87596 0.00046 0.00000 0.00119 0.00117 1.87714 A28 1.91322 0.00087 0.00000 0.00802 0.00795 1.92118 A29 1.91114 -0.00023 0.00000 -0.00568 -0.00549 1.90565 A30 1.85083 -0.00010 0.00000 0.00275 0.00273 1.85356 A31 1.90587 0.00008 0.00000 -0.00206 -0.00209 1.90378 A32 2.34929 0.00037 0.00000 0.00428 0.00427 2.35356 A33 2.02793 -0.00044 0.00000 -0.00207 -0.00208 2.02585 A34 1.86127 -0.00016 0.00000 0.00397 0.00399 1.86527 A35 2.08823 0.00056 0.00000 0.00434 0.00419 2.09242 A36 2.21376 -0.00102 0.00000 -0.00817 -0.00797 2.20578 A37 1.87186 -0.00042 0.00000 -0.00304 -0.00328 1.86858 A38 2.21219 -0.00104 0.00000 -0.00705 -0.00730 2.20489 A39 2.11209 0.00089 0.00000 -0.00822 -0.00869 2.10340 A40 1.90190 0.00056 0.00000 0.00157 0.00159 1.90349 A41 2.35424 0.00011 0.00000 -0.00009 -0.00011 2.35413 A42 2.02704 -0.00067 0.00000 -0.00147 -0.00148 2.02556 A43 1.88320 -0.00006 0.00000 0.00044 0.00037 1.88357 A44 1.11095 -0.00161 0.00000 0.00009 -0.00032 1.11063 A45 1.12985 -0.00186 0.00000 -0.00872 -0.00933 1.12052 D1 -2.95842 0.00030 0.00000 0.01470 0.01478 -2.94364 D2 0.60494 0.00034 0.00000 -0.01204 -0.01192 0.59302 D3 -1.61284 -0.00080 0.00000 -0.01766 -0.01753 -1.63037 D4 -0.01581 0.00097 0.00000 0.04675 0.04669 0.03088 D5 -2.73563 0.00101 0.00000 0.02001 0.01999 -2.71564 D6 1.32977 -0.00013 0.00000 0.01439 0.01438 1.34415 D7 -0.00574 0.00008 0.00000 0.00344 0.00347 -0.00227 D8 2.94266 0.00054 0.00000 0.03155 0.03160 2.97426 D9 -2.94980 -0.00048 0.00000 -0.02691 -0.02697 -2.97677 D10 -0.00140 -0.00002 0.00000 0.00120 0.00116 -0.00025 D11 -0.54241 0.00017 0.00000 -0.00196 -0.00204 -0.54445 D12 -2.69805 -0.00029 0.00000 -0.00813 -0.00804 -2.70609 D13 1.57612 -0.00048 0.00000 -0.01178 -0.01172 1.56440 D14 3.00121 0.00026 0.00000 -0.02623 -0.02643 2.97479 D15 0.84558 -0.00019 0.00000 -0.03240 -0.03242 0.81316 D16 -1.16344 -0.00039 0.00000 -0.03605 -0.03610 -1.19955 D17 1.22652 0.00070 0.00000 0.02812 0.02774 1.25426 D18 -0.92912 0.00024 0.00000 0.02195 0.02175 -0.90737 D19 -2.93814 0.00005 0.00000 0.01830 0.01806 -2.92007 D20 1.97727 -0.00021 0.00000 -0.03512 -0.03521 1.94205 D21 -2.17148 -0.00015 0.00000 -0.03128 -0.03171 -2.20319 D22 -0.12399 -0.00051 0.00000 -0.05784 -0.05781 -0.18180 D23 2.98205 -0.00044 0.00000 -0.02477 -0.02477 2.95727 D24 0.03484 -0.00097 0.00000 -0.05345 -0.05340 -0.01857 D25 -0.63233 -0.00004 0.00000 0.02407 0.02399 -0.60835 D26 2.70364 -0.00058 0.00000 -0.00460 -0.00464 2.69900 D27 1.65052 0.00044 0.00000 -0.00685 -0.00693 1.64359 D28 -1.29669 -0.00010 0.00000 -0.03552 -0.03556 -1.33225 D29 2.80905 -0.00047 0.00000 -0.04002 -0.04013 2.76892 D30 -1.45905 -0.00029 0.00000 -0.04063 -0.04071 -1.49976 D31 0.64341 -0.00044 0.00000 -0.03894 -0.03887 0.60455 D32 -0.78234 -0.00023 0.00000 0.00325 0.00334 -0.77900 D33 1.23275 -0.00006 0.00000 0.00265 0.00276 1.23551 D34 -2.94797 -0.00021 0.00000 0.00434 0.00460 -2.94337 D35 0.90467 0.00021 0.00000 0.02601 0.02609 0.93076 D36 2.91976 0.00038 0.00000 0.02540 0.02551 2.94528 D37 -1.26096 0.00023 0.00000 0.02709 0.02735 -1.23361 D38 -1.87438 0.00037 0.00000 -0.03491 -0.03515 -1.90953 D39 2.28661 0.00012 0.00000 -0.04532 -0.04527 2.24134 D40 0.29341 -0.00051 0.00000 -0.06878 -0.06857 0.22484 D41 -0.06356 -0.00004 0.00000 0.02421 0.02416 -0.03940 D42 2.09719 0.00001 0.00000 0.02577 0.02563 2.12282 D43 -2.16236 0.00025 0.00000 0.03040 0.03028 -2.13208 D44 -2.23042 -0.00014 0.00000 0.02290 0.02299 -2.20743 D45 -0.06967 -0.00009 0.00000 0.02445 0.02445 -0.04522 D46 1.95396 0.00015 0.00000 0.02908 0.02911 1.98307 D47 2.01807 0.00002 0.00000 0.02672 0.02677 2.04483 D48 -2.10437 0.00007 0.00000 0.02827 0.02823 -2.07614 D49 -0.08074 0.00030 0.00000 0.03290 0.03288 -0.04785 D50 0.00223 -0.00054 0.00000 -0.00508 -0.00509 -0.00285 D51 -2.66632 0.00091 0.00000 -0.00280 -0.00300 -2.66932 D52 3.12784 -0.00025 0.00000 0.00766 0.00773 3.13557 D53 0.45929 0.00120 0.00000 0.00994 0.00982 0.46911 D54 0.01958 0.00045 0.00000 -0.00958 -0.00963 0.00995 D55 -3.10933 0.00021 0.00000 -0.01975 -0.01981 -3.12914 D56 -0.02195 0.00041 0.00000 0.01692 0.01694 -0.00501 D57 -2.72456 0.00148 0.00000 0.06229 0.06220 -2.66236 D58 2.60211 -0.00059 0.00000 0.01927 0.01935 2.62146 D59 -0.10051 0.00048 0.00000 0.06465 0.06461 -0.03589 D60 -1.76967 -0.00087 0.00000 -0.00009 -0.00029 -1.76996 D61 1.94881 0.00051 0.00000 -0.00194 -0.00228 1.94653 D62 0.03485 -0.00014 0.00000 -0.02348 -0.02352 0.01133 D63 -3.10168 0.00025 0.00000 -0.02692 -0.02698 -3.12866 D64 2.76781 -0.00170 0.00000 -0.06547 -0.06530 2.70251 D65 -0.36872 -0.00130 0.00000 -0.06891 -0.06877 -0.43748 D66 -1.92284 -0.00058 0.00000 -0.01095 -0.01042 -1.93326 D67 1.71213 0.00100 0.00000 0.03887 0.03908 1.75122 D68 -0.03328 -0.00021 0.00000 0.02011 0.02019 -0.01309 D69 3.10432 -0.00052 0.00000 0.02283 0.02292 3.12724 Item Value Threshold Converged? Maximum Force 0.010824 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.149918 0.001800 NO RMS Displacement 0.036221 0.001200 NO Predicted change in Energy=-6.429043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897882 -1.306729 -0.227508 2 6 0 -1.618478 -1.537818 0.269504 3 6 0 -2.539504 1.008656 0.253858 4 6 0 -3.372361 0.006107 -0.236995 5 1 0 -3.450997 -2.105601 -0.742273 6 1 0 -4.306277 0.256350 -0.760632 7 1 0 -2.800250 2.069593 0.106659 8 1 0 -1.133270 -2.517274 0.126783 9 6 0 -1.633797 0.711787 1.399676 10 1 0 -0.783883 1.446350 1.427593 11 1 0 -2.226695 0.876538 2.342967 12 6 0 -1.092481 -0.711197 1.391466 13 1 0 0.031364 -0.696407 1.367490 14 1 0 -1.379520 -1.221860 2.353109 15 6 0 -0.037308 1.669734 -0.894973 16 6 0 -1.156474 0.821604 -1.393072 17 6 0 -0.687600 -0.508571 -1.406148 18 6 0 0.719447 -0.480154 -0.924069 19 8 0 1.073540 0.848856 -0.615278 20 1 0 -1.909877 1.250077 -2.059075 21 1 0 -1.032748 -1.310137 -2.063487 22 8 0 0.112961 2.861649 -0.691807 23 8 0 1.585340 -1.318576 -0.750262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391870 0.000000 3 C 2.391894 2.707963 0.000000 4 C 1.395978 2.390889 1.392728 0.000000 5 H 1.099597 2.168916 3.394361 2.172740 0.000000 6 H 2.170486 3.391826 2.171782 1.099553 2.512101 7 H 3.394223 3.799542 1.102381 2.168729 4.310035 8 H 2.169055 1.102330 3.798135 3.393127 2.509301 9 C 2.884449 2.517587 1.490415 2.489835 3.978421 10 H 3.845490 3.308017 2.156719 3.397848 4.943498 11 H 3.438676 3.240107 2.116526 2.954049 4.462149 12 C 2.497041 1.489555 2.519112 2.892103 3.472723 13 H 3.390722 2.153026 3.279753 3.827954 4.308568 14 H 2.995365 2.120928 3.275305 3.491124 3.827976 15 C 4.181833 3.760916 2.831576 3.784596 5.092125 16 C 2.986778 2.923095 2.158736 2.629012 3.775831 17 C 2.628992 2.175705 2.913271 2.973172 3.259999 18 C 3.775381 2.830047 3.771583 4.177489 4.479702 19 O 4.535317 3.704863 3.719546 4.540854 5.405217 20 H 3.296672 3.644113 2.409227 2.646941 3.920407 21 H 2.617165 2.416147 3.607936 3.246900 2.868152 22 O 5.162957 4.824656 3.370969 4.528625 6.113747 23 O 4.513612 3.369338 4.841343 5.157230 5.097466 6 7 8 9 10 6 H 0.000000 7 H 2.511605 0.000000 8 H 4.306794 4.880429 0.000000 9 C 3.466483 2.208200 3.506796 0.000000 10 H 4.314126 2.489786 4.186227 1.123707 0.000000 11 H 3.787033 2.598735 4.198216 1.126263 1.801195 12 C 3.986998 3.507135 2.205222 1.522489 2.179804 13 H 4.924609 4.154334 2.492244 2.181010 2.293392 14 H 4.521768 4.230683 2.587521 2.170871 2.886297 15 C 4.498866 2.965974 4.447039 2.954971 2.449814 16 C 3.262016 2.551210 3.668597 2.835374 2.912951 17 C 3.754546 3.660438 2.565811 3.202688 3.443991 18 C 5.082033 4.466753 2.947322 3.515434 3.391421 19 O 5.414297 4.125244 4.092859 3.377648 2.824950 20 H 2.901065 2.480882 4.424255 3.511259 3.669229 21 H 3.855814 4.388186 2.502912 4.054989 4.455086 22 O 5.130495 3.122771 5.581755 3.470932 2.701713 23 O 6.098495 5.607798 3.097890 4.371207 4.242769 11 12 13 14 15 11 H 0.000000 12 C 2.170875 0.000000 13 H 2.919682 1.124198 0.000000 14 H 2.262981 1.126022 1.799483 0.000000 15 C 3.988337 3.465548 3.274458 4.551141 0.000000 16 C 3.886693 3.179187 3.366901 4.273098 1.489953 17 C 4.282896 2.834013 2.871455 3.888386 2.330062 18 C 4.603683 2.949266 2.402388 3.961779 2.279374 19 O 4.432102 3.339526 2.721275 4.372264 1.409274 20 H 4.429208 4.052279 4.393013 5.085186 2.244496 21 H 5.062005 3.506993 3.644256 4.431068 3.352008 22 O 4.315612 4.307939 4.111827 5.307924 1.218408 23 O 5.377565 3.482332 2.699409 4.293094 3.403516 16 17 18 19 20 16 C 0.000000 17 C 1.410453 0.000000 18 C 2.331013 1.487612 0.000000 19 O 2.361920 2.360020 1.409610 0.000000 20 H 1.093053 2.238999 3.345936 3.338608 0.000000 21 H 2.238098 1.092580 2.248851 3.345894 2.706302 22 O 2.503002 3.536886 3.404324 2.231570 2.925485 23 O 3.537106 2.500510 1.217756 2.231125 4.530730 21 22 23 21 H 0.000000 22 O 4.538497 0.000000 23 O 2.928996 4.432335 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295539 0.731778 -0.652305 2 6 0 1.357754 1.360663 0.161553 3 6 0 1.384516 -1.346552 0.103828 4 6 0 2.308598 -0.663795 -0.683323 5 1 0 2.895928 1.313236 -1.366835 6 1 0 2.920525 -1.198086 -1.424333 7 1 0 1.243492 -2.432802 -0.020339 8 1 0 1.185734 2.446290 0.078162 9 6 0 0.994463 -0.784646 1.428009 10 1 0 0.004004 -1.203037 1.754593 11 1 0 1.753726 -1.144362 2.178071 12 6 0 0.950493 0.737027 1.451509 13 1 0 -0.076262 1.088927 1.744359 14 1 0 1.651193 1.115223 2.247695 15 6 0 -1.418968 -1.144151 -0.238713 16 6 0 -0.286944 -0.700458 -1.099886 17 6 0 -0.296080 0.709951 -1.093476 18 6 0 -1.435103 1.135165 -0.236267 19 8 0 -2.082560 -0.009887 0.270347 20 1 0 0.064319 -1.342879 -1.911474 21 1 0 0.075669 1.363283 -1.886377 22 8 0 -1.870075 -2.224643 0.098270 23 8 0 -1.902856 2.207570 0.101495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214432 0.8802375 0.6754533 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6092225510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.014281 -0.002961 0.009827 Ang= 2.02 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) = -0.503033568260E-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 -0.001918485 -0.000667058 -0.000227712 2 6 0.002651591 -0.000923008 0.000905952 3 6 0.000925338 0.001952323 0.001598000 4 6 -0.002600183 -0.001202214 -0.001021526 5 1 -0.000290318 0.000247715 -0.000146560 6 1 0.000013460 -0.000008038 -0.000165137 7 1 0.000370166 0.000165593 0.000180017 8 1 0.000130000 -0.000111992 0.000112452 9 6 0.000366205 0.000027048 -0.000124997 10 1 0.000026977 0.000036124 -0.000433451 11 1 0.000151204 0.000025384 0.000044585 12 6 -0.000237903 0.000397084 -0.000084009 13 1 -0.000043146 0.000068580 0.000205269 14 1 -0.000188170 -0.000040510 -0.000145994 15 6 -0.000677927 -0.004273221 -0.000572169 16 6 0.000873189 0.000310501 0.000037079 17 6 -0.000536202 0.000148775 0.000138141 18 6 -0.003978575 0.003665974 -0.000967748 19 8 -0.000154037 0.000246462 0.000176927 20 1 0.000040926 -0.000730304 -0.000286064 21 1 0.000404168 0.000631671 -0.000672027 22 8 0.000334724 0.004479957 0.000663564 23 8 0.004336997 -0.004446846 0.000785409 ------------------------------------------------------------------- Cartesian Forces: Max 0.004479957 RMS 0.001437042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006257588 RMS 0.000773106 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 16 24 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 --- -0.17515 -0.00152 0.00308 0.00846 0.01038 Eigenvalues --- 0.01141 0.01179 0.01485 0.01724 0.01887 Eigenvalues --- 0.01975 0.02340 0.03477 0.03525 0.03602 Eigenvalues --- 0.03696 0.03822 0.04203 0.04516 0.04688 Eigenvalues --- 0.04793 0.04902 0.05126 0.05497 0.06146 Eigenvalues --- 0.06831 0.06956 0.07143 0.07392 0.07530 Eigenvalues --- 0.09211 0.09702 0.10616 0.11753 0.13662 Eigenvalues --- 0.14292 0.15357 0.18009 0.22094 0.27958 Eigenvalues --- 0.28916 0.30011 0.31784 0.32061 0.32126 Eigenvalues --- 0.32181 0.32334 0.32900 0.35014 0.35175 Eigenvalues --- 0.36247 0.36444 0.37775 0.39824 0.40363 Eigenvalues --- 0.44771 0.49391 0.51618 0.55466 0.58214 Eigenvalues --- 0.74316 0.94182 1.14055 Eigenvectors required to have negative eigenvalues: A44 A45 R6 R10 R2 1 -0.32875 -0.31373 -0.29254 -0.26713 -0.23692 D61 D66 R20 R7 D57 1 0.23531 -0.22865 0.22065 0.18687 0.18439 RFO step: Lambda0=4.230447157D-06 Lambda=-1.91706566D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11296602 RMS(Int)= 0.00511077 Iteration 2 RMS(Cart)= 0.00710569 RMS(Int)= 0.00152738 Iteration 3 RMS(Cart)= 0.00003120 RMS(Int)= 0.00152732 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00152732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63025 0.00270 0.00000 0.02071 0.01984 2.65010 R2 2.63802 0.00064 0.00000 0.01637 0.01511 2.65312 R3 2.07794 0.00003 0.00000 -0.00181 -0.00181 2.07612 R4 2.08310 0.00014 0.00000 -0.00052 -0.00052 2.08258 R5 2.81485 0.00022 0.00000 0.00283 0.00232 2.81717 R6 4.56586 0.00064 0.00000 -0.01678 -0.01701 4.54884 R7 2.63187 0.00283 0.00000 0.01010 0.00978 2.64166 R8 2.08320 0.00005 0.00000 -0.00211 -0.00211 2.08109 R9 2.81648 -0.00020 0.00000 -0.00733 -0.00733 2.80914 R10 4.55278 0.00020 0.00000 0.10364 0.10388 4.65666 R11 2.07785 0.00007 0.00000 -0.00044 -0.00044 2.07741 R12 2.12350 0.00003 0.00000 0.00176 0.00176 2.12525 R13 2.12833 -0.00004 0.00000 0.00005 0.00005 2.12838 R14 2.87709 0.00006 0.00000 -0.00330 -0.00392 2.87316 R15 2.12443 -0.00005 0.00000 -0.00217 -0.00217 2.12226 R16 2.12787 -0.00006 0.00000 0.00069 0.00069 2.12856 R17 2.81560 -0.00024 0.00000 -0.01225 -0.01223 2.80337 R18 2.66314 0.00021 0.00000 0.00087 0.00048 2.66362 R19 2.30246 0.00453 0.00000 0.01704 0.01704 2.31950 R20 2.66537 -0.00019 0.00000 0.00218 0.00448 2.66985 R21 2.06557 0.00020 0.00000 -0.00124 -0.00025 2.06532 R22 2.81118 0.00014 0.00000 0.00775 0.00797 2.81915 R23 2.06468 -0.00014 0.00000 0.00156 0.00281 2.06749 R24 2.66378 0.00049 0.00000 -0.00019 -0.00046 2.66332 R25 2.30123 0.00626 0.00000 0.02241 0.02241 2.32363 A1 2.06121 -0.00016 0.00000 -0.00182 -0.00322 2.05799 A2 2.10472 0.00047 0.00000 0.01585 0.01645 2.12117 A3 2.10493 -0.00034 0.00000 -0.01584 -0.01533 2.08959 A4 2.10121 0.00007 0.00000 0.00605 0.00597 2.10718 A5 2.09603 -0.00019 0.00000 -0.02086 -0.01993 2.07610 A6 1.43275 0.00052 0.00000 0.11873 0.11703 1.54978 A7 2.02103 0.00012 0.00000 -0.00165 -0.00335 2.01768 A8 1.42226 0.00020 0.00000 -0.06135 -0.05930 1.36295 A9 2.20111 -0.00072 0.00000 -0.01785 -0.02055 2.18056 A10 2.09934 0.00006 0.00000 0.01110 0.01089 2.11023 A11 2.08400 0.00023 0.00000 0.01733 0.01737 2.10137 A12 1.46064 0.00025 0.00000 -0.09298 -0.09410 1.36654 A13 2.02427 -0.00022 0.00000 -0.00791 -0.00897 2.01529 A14 1.40725 0.00035 0.00000 0.06160 0.06470 1.47196 A15 2.21331 -0.00079 0.00000 -0.00886 -0.01240 2.20091 A16 2.06159 -0.00051 0.00000 -0.00478 -0.00579 2.05580 A17 2.10129 0.00018 0.00000 -0.00306 -0.00311 2.09818 A18 2.10823 0.00031 0.00000 0.00301 0.00337 2.11160 A19 1.92678 -0.00016 0.00000 -0.00879 -0.00807 1.91872 A20 1.87010 -0.00007 0.00000 0.00450 0.00544 1.87554 A21 1.98022 0.00020 0.00000 0.00782 0.00515 1.98537 A22 1.85640 0.00010 0.00000 0.00009 -0.00031 1.85609 A23 1.92004 -0.00008 0.00000 0.00156 0.00139 1.92143 A24 1.90541 0.00001 0.00000 -0.00560 -0.00383 1.90158 A25 1.97924 0.00043 0.00000 0.00265 -0.00114 1.97810 A26 1.92223 -0.00013 0.00000 0.00905 0.01048 1.93272 A27 1.87714 -0.00011 0.00000 -0.01161 -0.01073 1.86641 A28 1.92118 -0.00028 0.00000 -0.00121 -0.00125 1.91993 A29 1.90565 -0.00002 0.00000 -0.00410 -0.00186 1.90379 A30 1.85356 0.00008 0.00000 0.00501 0.00447 1.85804 A31 1.90378 -0.00011 0.00000 -0.00224 -0.00199 1.90179 A32 2.35356 -0.00023 0.00000 -0.00136 -0.00149 2.35206 A33 2.02585 0.00034 0.00000 0.00362 0.00348 2.02933 A34 1.86527 0.00020 0.00000 0.01094 0.01068 1.87595 A35 2.09242 0.00012 0.00000 0.03907 0.03715 2.12958 A36 2.20578 -0.00029 0.00000 -0.01710 -0.01678 2.18901 A37 1.86858 0.00014 0.00000 -0.01122 -0.01215 1.85643 A38 2.20489 0.00006 0.00000 0.00202 0.00238 2.20728 A39 2.10340 -0.00024 0.00000 -0.03325 -0.03647 2.06693 A40 1.90349 -0.00032 0.00000 0.00298 0.00356 1.90706 A41 2.35413 -0.00007 0.00000 -0.00506 -0.00535 2.34879 A42 2.02556 0.00039 0.00000 0.00208 0.00179 2.02734 A43 1.88357 0.00009 0.00000 -0.00037 -0.00034 1.88322 A44 1.11063 0.00007 0.00000 -0.00349 -0.00788 1.10275 A45 1.12052 -0.00022 0.00000 -0.02214 -0.02717 1.09334 D1 -2.94364 -0.00006 0.00000 -0.02013 -0.01876 -2.96240 D2 0.59302 -0.00008 0.00000 0.02820 0.02919 0.62221 D3 -1.63037 0.00050 0.00000 -0.01903 -0.01661 -1.64698 D4 0.03088 -0.00025 0.00000 -0.03386 -0.03395 -0.00307 D5 -2.71564 -0.00027 0.00000 0.01448 0.01399 -2.70165 D6 1.34415 0.00030 0.00000 -0.03275 -0.03180 1.31235 D7 -0.00227 -0.00011 0.00000 0.00610 0.00562 0.00335 D8 2.97426 -0.00024 0.00000 -0.02640 -0.02787 2.94639 D9 -2.97677 0.00001 0.00000 0.01666 0.01738 -2.95939 D10 -0.00025 -0.00013 0.00000 -0.01584 -0.01610 -0.01635 D11 -0.54445 -0.00019 0.00000 -0.09941 -0.09989 -0.64435 D12 -2.70609 -0.00005 0.00000 -0.10671 -0.10551 -2.81159 D13 1.56440 -0.00002 0.00000 -0.11094 -0.11027 1.45413 D14 2.97479 -0.00021 0.00000 -0.05515 -0.05664 2.91815 D15 0.81316 -0.00006 0.00000 -0.06245 -0.06225 0.75091 D16 -1.19955 -0.00003 0.00000 -0.06669 -0.06701 -1.26656 D17 1.25426 -0.00015 0.00000 0.04123 0.03742 1.29168 D18 -0.90737 0.00000 0.00000 0.03394 0.03181 -0.87556 D19 -2.92007 0.00003 0.00000 0.02970 0.02705 -2.89303 D20 1.94205 0.00023 0.00000 -0.12453 -0.12404 1.81801 D21 -2.20319 0.00012 0.00000 -0.13383 -0.13633 -2.33952 D22 -0.18180 0.00028 0.00000 -0.18451 -0.18474 -0.36654 D23 2.95727 -0.00003 0.00000 -0.02999 -0.03148 2.92579 D24 -0.01857 0.00012 0.00000 0.00325 0.00293 -0.01564 D25 -0.60835 0.00011 0.00000 0.02282 0.02243 -0.58591 D26 2.69900 0.00026 0.00000 0.05606 0.05684 2.75584 D27 1.64359 -0.00059 0.00000 -0.04139 -0.04471 1.59887 D28 -1.33225 -0.00044 0.00000 -0.00815 -0.01031 -1.34256 D29 2.76892 -0.00005 0.00000 -0.08898 -0.08965 2.67927 D30 -1.49976 -0.00006 0.00000 -0.09091 -0.09119 -1.59094 D31 0.60455 0.00003 0.00000 -0.09003 -0.08903 0.51552 D32 -0.77900 0.00014 0.00000 -0.03419 -0.03424 -0.81325 D33 1.23551 0.00014 0.00000 -0.03612 -0.03578 1.19973 D34 -2.94337 0.00023 0.00000 -0.03524 -0.03362 -2.97699 D35 0.93076 -0.00002 0.00000 0.03928 0.04048 0.97124 D36 2.94528 -0.00003 0.00000 0.03735 0.03894 2.98422 D37 -1.23361 0.00007 0.00000 0.03823 0.04110 -1.19250 D38 -1.90953 -0.00045 0.00000 -0.13512 -0.13620 -2.04574 D39 2.24134 -0.00036 0.00000 -0.15682 -0.15427 2.08707 D40 0.22484 -0.00022 0.00000 -0.19154 -0.18937 0.03546 D41 -0.03940 0.00017 0.00000 0.12434 0.12397 0.08458 D42 2.12282 0.00011 0.00000 0.13723 0.13595 2.25877 D43 -2.13208 0.00004 0.00000 0.14022 0.13956 -1.99252 D44 -2.20743 0.00030 0.00000 0.12894 0.12973 -2.07770 D45 -0.04522 0.00024 0.00000 0.14183 0.14170 0.09649 D46 1.98307 0.00017 0.00000 0.14482 0.14532 2.12839 D47 2.04483 0.00022 0.00000 0.13118 0.13153 2.17636 D48 -2.07614 0.00016 0.00000 0.14407 0.14350 -1.93264 D49 -0.04785 0.00009 0.00000 0.14706 0.14712 0.09926 D50 -0.00285 0.00003 0.00000 -0.02264 -0.02242 -0.02527 D51 -2.66932 0.00006 0.00000 -0.07612 -0.07880 -2.74812 D52 3.13557 0.00000 0.00000 -0.01529 -0.01436 3.12121 D53 0.46911 0.00003 0.00000 -0.06877 -0.07074 0.39836 D54 0.00995 0.00005 0.00000 0.01066 0.00993 0.01989 D55 -3.12914 0.00007 0.00000 0.00486 0.00356 -3.12558 D56 -0.00501 -0.00009 0.00000 0.02469 0.02485 0.01984 D57 -2.66236 0.00006 0.00000 0.12470 0.12513 -2.53723 D58 2.62146 0.00004 0.00000 0.10338 0.10314 2.72460 D59 -0.03589 0.00019 0.00000 0.20339 0.20342 0.16752 D60 -1.76996 0.00057 0.00000 0.07039 0.06803 -1.70193 D61 1.94653 0.00043 0.00000 -0.00727 -0.01087 1.93567 D62 0.01133 0.00012 0.00000 -0.01911 -0.01959 -0.00826 D63 -3.12866 0.00005 0.00000 -0.01972 -0.02081 3.13371 D64 2.70251 0.00007 0.00000 -0.10085 -0.09809 2.60442 D65 -0.43748 0.00000 0.00000 -0.10146 -0.09931 -0.53680 D66 -1.93326 -0.00025 0.00000 -0.03572 -0.03168 -1.96493 D67 1.75122 -0.00019 0.00000 0.06924 0.07149 1.82270 D68 -0.01309 -0.00010 0.00000 0.00477 0.00560 -0.00748 D69 3.12724 -0.00005 0.00000 0.00524 0.00657 3.13381 Item Value Threshold Converged? Maximum Force 0.006258 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.398012 0.001800 NO RMS Displacement 0.113056 0.001200 NO Predicted change in Energy=-1.180266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944251 -1.274020 -0.245024 2 6 0 -1.652314 -1.557465 0.221023 3 6 0 -2.497080 1.018559 0.302127 4 6 0 -3.381181 0.059491 -0.200555 5 1 0 -3.536876 -2.023646 -0.787114 6 1 0 -4.304125 0.356845 -0.718493 7 1 0 -2.698478 2.094051 0.177467 8 1 0 -1.198608 -2.548058 0.055487 9 6 0 -1.545776 0.668186 1.389347 10 1 0 -0.641137 1.334268 1.336720 11 1 0 -2.052240 0.898218 2.368685 12 6 0 -1.120544 -0.791542 1.384214 13 1 0 -0.000912 -0.865694 1.430816 14 1 0 -1.512501 -1.292489 2.313821 15 6 0 -0.131039 1.715058 -0.981625 16 6 0 -1.179577 0.771732 -1.441428 17 6 0 -0.642392 -0.532457 -1.360240 18 6 0 0.739738 -0.384808 -0.818509 19 8 0 1.009240 0.980813 -0.597675 20 1 0 -1.987633 1.083602 -2.107956 21 1 0 -0.849235 -1.364414 -2.039980 22 8 0 -0.055443 2.934866 -0.867941 23 8 0 1.645612 -1.168118 -0.539643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402370 0.000000 3 C 2.399012 2.712214 0.000000 4 C 1.403972 2.404424 1.397904 0.000000 5 H 1.098637 2.187519 3.394500 2.169735 0.000000 6 H 2.175581 3.402848 2.178289 1.099320 2.502023 7 H 3.403352 3.798674 1.101265 2.179086 4.311468 8 H 2.181914 1.102056 3.803632 3.410058 2.540173 9 C 2.898114 2.515919 1.486535 2.503399 3.993422 10 H 3.822226 3.260272 2.148157 3.390591 4.916458 11 H 3.513656 3.286757 2.117316 3.011734 4.549780 12 C 2.492611 1.490781 2.518379 2.888984 3.474392 13 H 3.411512 2.160850 3.324937 3.865689 4.331640 14 H 2.932224 2.114134 3.218269 3.412023 3.774716 15 C 4.170292 3.803951 2.780517 3.730200 5.061173 16 C 2.954752 2.900411 2.199254 2.625664 3.714717 17 C 2.663114 2.137984 2.934106 3.032529 3.306078 18 C 3.832931 2.859661 3.701655 4.190613 4.579978 19 O 4.564945 3.767889 3.620130 4.503591 5.452506 20 H 3.153414 3.537205 2.464197 2.574676 3.714804 21 H 2.760278 2.407144 3.725509 3.438275 3.037709 22 O 5.142758 4.890489 3.317059 4.446765 6.059187 23 O 4.600528 3.406834 4.759414 5.185619 5.258455 6 7 8 9 10 6 H 0.000000 7 H 2.529571 0.000000 8 H 4.322238 4.879925 0.000000 9 C 3.485457 2.197832 3.499133 0.000000 10 H 4.312393 2.480684 4.126110 1.124636 0.000000 11 H 3.859371 2.578581 4.237498 1.126288 1.801750 12 C 3.984389 3.503250 2.203851 1.520413 2.179714 13 H 4.963041 4.196169 2.481200 2.177410 2.293158 14 H 4.439414 4.176027 2.602894 2.167950 2.934937 15 C 4.396434 2.842336 4.515469 2.952783 2.404147 16 C 3.233816 2.583874 3.641719 2.856240 2.885215 17 C 3.822431 3.672952 2.525134 3.133348 3.279978 18 C 5.099079 4.354083 3.033266 3.347685 3.083350 19 O 5.351241 3.948078 4.213566 3.251784 2.567208 20 H 2.797306 2.597973 4.300233 3.549498 3.706976 21 H 4.079868 4.505302 2.431883 4.046840 4.327619 22 O 4.971904 2.964032 5.676443 3.529062 2.786661 23 O 6.144662 5.479700 3.216831 4.156678 3.874518 11 12 13 14 15 11 H 0.000000 12 C 2.166225 0.000000 13 H 2.863378 1.123052 0.000000 14 H 2.256884 1.126387 1.801875 0.000000 15 C 3.947508 3.585994 3.535121 4.670518 0.000000 16 C 3.910818 3.229793 3.510014 4.298109 1.483481 17 C 4.235491 2.797817 2.883146 3.851423 2.335842 18 C 4.427132 2.911712 2.416459 3.963326 2.279100 19 O 4.263657 3.406627 2.923144 4.472571 1.409528 20 H 4.480944 4.057494 4.502191 5.042189 2.261482 21 H 5.099319 3.482369 3.607602 4.404620 3.334527 22 O 4.314033 4.482495 4.442017 5.487911 1.227425 23 O 5.138309 3.390377 2.585577 4.258099 3.415339 16 17 18 19 20 16 C 0.000000 17 C 1.412823 0.000000 18 C 2.325808 1.491830 0.000000 19 O 2.355112 2.366301 1.409369 0.000000 20 H 1.092921 2.231681 3.355213 3.357493 0.000000 21 H 2.242880 1.094067 2.230796 3.321785 2.700621 22 O 2.504339 3.550944 3.413941 2.241633 2.949266 23 O 3.543716 2.512450 1.229613 2.241928 4.553055 21 22 23 21 H 0.000000 22 O 4.526322 0.000000 23 O 2.917842 4.453745 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360664 0.486047 -0.730228 2 6 0 1.463626 1.309328 -0.034401 3 6 0 1.260429 -1.372788 0.313551 4 6 0 2.255861 -0.902051 -0.547646 5 1 0 3.009186 0.883802 -1.522827 6 1 0 2.807799 -1.589664 -1.204196 7 1 0 0.996813 -2.441635 0.342802 8 1 0 1.389685 2.384151 -0.266383 9 6 0 0.867065 -0.584399 1.510837 10 1 0 -0.195640 -0.820473 1.793209 11 1 0 1.507818 -0.931604 2.369563 12 6 0 1.041020 0.916355 1.340155 13 1 0 0.096356 1.448376 1.633085 14 1 0 1.842018 1.276725 2.045339 15 6 0 -1.454446 -1.122877 -0.232595 16 6 0 -0.307815 -0.731108 -1.088439 17 6 0 -0.266240 0.680699 -1.122225 18 6 0 -1.383359 1.155007 -0.254680 19 8 0 -2.071692 0.041491 0.267429 20 1 0 0.094784 -1.395253 -1.857401 21 1 0 0.034011 1.302292 -1.971019 22 8 0 -1.947876 -2.191545 0.115321 23 8 0 -1.805891 2.259805 0.081231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172485 0.8848422 0.6762874 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6260501493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998943 0.039300 0.002820 0.023680 Ang= 5.27 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) = -0.491236411571E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 0.003353838 0.007886669 0.001005049 2 6 -0.004630860 0.002232301 -0.002078885 3 6 -0.003062851 -0.003559237 -0.005031292 4 6 0.008226025 -0.005514037 0.000697461 5 1 0.000847799 -0.000962083 0.000667851 6 1 -0.000290389 0.000043379 0.001349632 7 1 -0.001063984 0.000494173 -0.000603002 8 1 -0.000937500 -0.000318617 -0.000193055 9 6 -0.000152899 0.000319453 0.001653438 10 1 0.000057877 -0.000082467 0.000583946 11 1 0.000029512 0.000322708 0.000058215 12 6 -0.001325629 -0.000924453 0.000457560 13 1 0.000155389 -0.000436137 -0.000217216 14 1 0.000420205 -0.000000026 0.000386117 15 6 0.000153024 0.012792437 0.000369757 16 6 -0.002830867 -0.001911433 0.001856969 17 6 0.002068911 0.001044335 -0.000477056 18 6 0.012979770 -0.010746643 0.004619079 19 8 0.000755902 -0.001066625 -0.000124652 20 1 0.001815111 0.001286063 0.000144478 21 1 -0.002621211 0.000458666 0.000543432 22 8 -0.000192994 -0.014267376 -0.001070093 23 8 -0.013754181 0.012908949 -0.004597731 ------------------------------------------------------------------- Cartesian Forces: Max 0.014267376 RMS 0.004423590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019399121 RMS 0.002390219 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 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 --- -0.17429 0.00131 0.00336 0.00836 0.01055 Eigenvalues --- 0.01133 0.01186 0.01480 0.01719 0.01911 Eigenvalues --- 0.01971 0.02320 0.03485 0.03523 0.03610 Eigenvalues --- 0.03689 0.03824 0.04213 0.04550 0.04696 Eigenvalues --- 0.04783 0.04911 0.05029 0.05469 0.06134 Eigenvalues --- 0.06840 0.06983 0.07133 0.07363 0.07460 Eigenvalues --- 0.09227 0.09878 0.10634 0.11758 0.13676 Eigenvalues --- 0.14290 0.15345 0.18032 0.22058 0.27944 Eigenvalues --- 0.28933 0.30135 0.31789 0.32064 0.32122 Eigenvalues --- 0.32181 0.32334 0.32913 0.34972 0.35175 Eigenvalues --- 0.36196 0.36413 0.37785 0.40141 0.40345 Eigenvalues --- 0.44815 0.49380 0.52007 0.55465 0.58778 Eigenvalues --- 0.74531 0.94993 1.14057 Eigenvectors required to have negative eigenvalues: A44 A45 R6 R10 D61 1 0.33348 0.31049 0.29455 0.26662 -0.23640 R2 D66 R20 R1 R7 1 0.23409 0.22382 -0.22211 -0.18697 -0.18550 RFO step: Lambda0=6.575517107D-08 Lambda=-2.09149021D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06105282 RMS(Int)= 0.00159594 Iteration 2 RMS(Cart)= 0.00225286 RMS(Int)= 0.00054050 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00054050 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65010 -0.00718 0.00000 -0.01252 -0.01293 2.63716 R2 2.65312 -0.00792 0.00000 -0.01355 -0.01422 2.63890 R3 2.07612 -0.00013 0.00000 0.00127 0.00127 2.07739 R4 2.08258 -0.00007 0.00000 0.00062 0.00062 2.08320 R5 2.81717 -0.00045 0.00000 -0.00026 -0.00042 2.81675 R6 4.54884 -0.00061 0.00000 0.00306 0.00299 4.55183 R7 2.64166 -0.00525 0.00000 -0.00313 -0.00336 2.63830 R8 2.08109 0.00075 0.00000 0.00187 0.00187 2.08296 R9 2.80914 0.00165 0.00000 0.00647 0.00657 2.81572 R10 4.65666 -0.00107 0.00000 -0.06051 -0.06044 4.59622 R11 2.07741 -0.00038 0.00000 0.00016 0.00016 2.07757 R12 2.12525 -0.00003 0.00000 -0.00096 -0.00096 2.12430 R13 2.12838 0.00010 0.00000 -0.00056 -0.00056 2.12781 R14 2.87316 0.00023 0.00000 0.00426 0.00420 2.87736 R15 2.12226 0.00017 0.00000 0.00100 0.00100 2.12326 R16 2.12856 0.00017 0.00000 -0.00013 -0.00013 2.12844 R17 2.80337 -0.00048 0.00000 0.00642 0.00646 2.80984 R18 2.66362 -0.00019 0.00000 0.00152 0.00137 2.66499 R19 2.31950 -0.01429 0.00000 -0.01356 -0.01356 2.30593 R20 2.66985 -0.00201 0.00000 -0.00704 -0.00612 2.66373 R21 2.06532 -0.00128 0.00000 -0.00229 -0.00185 2.06347 R22 2.81915 -0.00028 0.00000 -0.00414 -0.00408 2.81507 R23 2.06749 -0.00044 0.00000 -0.00284 -0.00240 2.06508 R24 2.66332 -0.00173 0.00000 -0.00004 -0.00018 2.66314 R25 2.32363 -0.01940 0.00000 -0.01818 -0.01818 2.30546 A1 2.05799 0.00159 0.00000 0.00417 0.00372 2.06172 A2 2.12117 -0.00207 0.00000 -0.01547 -0.01530 2.10587 A3 2.08959 0.00054 0.00000 0.01326 0.01340 2.10299 A4 2.10718 -0.00068 0.00000 -0.00830 -0.00833 2.09885 A5 2.07610 0.00018 0.00000 0.00573 0.00651 2.08261 A6 1.54978 -0.00152 0.00000 -0.07088 -0.07127 1.47852 A7 2.01768 0.00031 0.00000 0.00911 0.00830 2.02598 A8 1.36295 -0.00014 0.00000 0.03681 0.03721 1.40016 A9 2.18056 0.00194 0.00000 0.02255 0.02105 2.20161 A10 2.11023 0.00033 0.00000 -0.00759 -0.00788 2.10235 A11 2.10137 -0.00107 0.00000 -0.00975 -0.00919 2.09218 A12 1.36654 -0.00014 0.00000 0.05317 0.05271 1.41925 A13 2.01529 0.00060 0.00000 0.00836 0.00784 2.02313 A14 1.47196 -0.00079 0.00000 -0.03127 -0.03017 1.44179 A15 2.20091 0.00149 0.00000 -0.00195 -0.00304 2.19787 A16 2.05580 0.00169 0.00000 0.00768 0.00732 2.06311 A17 2.09818 -0.00050 0.00000 0.00687 0.00680 2.10497 A18 2.11160 -0.00110 0.00000 -0.00964 -0.00962 2.10198 A19 1.91872 0.00048 0.00000 0.00237 0.00245 1.92116 A20 1.87554 0.00058 0.00000 0.00054 0.00079 1.87633 A21 1.98537 -0.00142 0.00000 -0.00178 -0.00231 1.98307 A22 1.85609 -0.00041 0.00000 -0.00220 -0.00228 1.85381 A23 1.92143 0.00066 0.00000 -0.00150 -0.00167 1.91976 A24 1.90158 0.00016 0.00000 0.00258 0.00308 1.90467 A25 1.97810 -0.00119 0.00000 0.00340 0.00247 1.98057 A26 1.93272 0.00024 0.00000 -0.00636 -0.00594 1.92678 A27 1.86641 0.00036 0.00000 0.00305 0.00320 1.86961 A28 1.91993 0.00081 0.00000 0.00151 0.00133 1.92126 A29 1.90379 0.00013 0.00000 -0.00101 -0.00027 1.90352 A30 1.85804 -0.00032 0.00000 -0.00074 -0.00088 1.85715 A31 1.90179 0.00040 0.00000 0.00034 0.00052 1.90231 A32 2.35206 0.00065 0.00000 0.00264 0.00254 2.35460 A33 2.02933 -0.00105 0.00000 -0.00295 -0.00305 2.02628 A34 1.87595 -0.00028 0.00000 -0.00559 -0.00579 1.87016 A35 2.12958 0.00047 0.00000 -0.01954 -0.02055 2.10903 A36 2.18901 -0.00053 0.00000 0.00596 0.00625 2.19525 A37 1.85643 0.00012 0.00000 0.00855 0.00832 1.86475 A38 2.20728 -0.00106 0.00000 -0.00602 -0.00586 2.20142 A39 2.06693 0.00099 0.00000 0.02538 0.02433 2.09126 A40 1.90706 0.00048 0.00000 -0.00337 -0.00316 1.90390 A41 2.34879 0.00054 0.00000 0.00411 0.00400 2.35278 A42 2.02734 -0.00102 0.00000 -0.00074 -0.00085 2.02649 A43 1.88322 -0.00071 0.00000 0.00020 0.00022 1.88345 A44 1.10275 -0.00021 0.00000 0.01137 0.01000 1.11274 A45 1.09334 -0.00009 0.00000 0.02019 0.01841 1.11176 D1 -2.96240 0.00027 0.00000 0.00224 0.00268 -2.95972 D2 0.62221 0.00067 0.00000 -0.01677 -0.01626 0.60595 D3 -1.64698 -0.00071 0.00000 0.00308 0.00393 -1.64305 D4 -0.00307 0.00071 0.00000 0.01598 0.01586 0.01279 D5 -2.70165 0.00112 0.00000 -0.00303 -0.00308 -2.70473 D6 1.31235 -0.00027 0.00000 0.01682 0.01711 1.32945 D7 0.00335 0.00031 0.00000 0.00353 0.00340 0.00675 D8 2.94639 0.00067 0.00000 0.02979 0.02939 2.97578 D9 -2.95939 0.00016 0.00000 -0.00686 -0.00666 -2.96604 D10 -0.01635 0.00052 0.00000 0.01940 0.01933 0.00298 D11 -0.64435 0.00025 0.00000 0.03580 0.03553 -0.60881 D12 -2.81159 -0.00011 0.00000 0.03620 0.03655 -2.77504 D13 1.45413 -0.00005 0.00000 0.03866 0.03888 1.49300 D14 2.91815 0.00088 0.00000 0.02204 0.02148 2.93963 D15 0.75091 0.00052 0.00000 0.02243 0.02250 0.77341 D16 -1.26656 0.00058 0.00000 0.02489 0.02483 -1.24173 D17 1.29168 -0.00017 0.00000 -0.04508 -0.04654 1.24514 D18 -0.87556 -0.00053 0.00000 -0.04468 -0.04552 -0.92108 D19 -2.89303 -0.00047 0.00000 -0.04222 -0.04320 -2.93622 D20 1.81801 0.00018 0.00000 0.07475 0.07486 1.89287 D21 -2.33952 -0.00011 0.00000 0.07896 0.07791 -2.26162 D22 -0.36654 0.00031 0.00000 0.11627 0.11642 -0.25011 D23 2.92579 -0.00027 0.00000 0.02118 0.02052 2.94631 D24 -0.01564 -0.00071 0.00000 -0.00728 -0.00738 -0.02302 D25 -0.58591 -0.00059 0.00000 -0.00550 -0.00573 -0.59165 D26 2.75584 -0.00103 0.00000 -0.03396 -0.03363 2.72221 D27 1.59887 0.00090 0.00000 0.02105 0.01980 1.61867 D28 -1.34256 0.00046 0.00000 -0.00741 -0.00810 -1.35066 D29 2.67927 -0.00020 0.00000 0.01981 0.01958 2.69885 D30 -1.59094 -0.00012 0.00000 0.01874 0.01859 -1.57236 D31 0.51552 -0.00041 0.00000 0.02125 0.02157 0.53709 D32 -0.81325 -0.00053 0.00000 -0.00848 -0.00852 -0.82177 D33 1.19973 -0.00045 0.00000 -0.00956 -0.00951 1.19022 D34 -2.97699 -0.00073 0.00000 -0.00705 -0.00653 -2.98352 D35 0.97124 -0.00016 0.00000 -0.04630 -0.04581 0.92543 D36 2.98422 -0.00008 0.00000 -0.04737 -0.04681 2.93741 D37 -1.19250 -0.00036 0.00000 -0.04486 -0.04382 -1.23632 D38 -2.04574 0.00182 0.00000 0.07934 0.07890 -1.96684 D39 2.08707 0.00119 0.00000 0.09107 0.09177 2.17884 D40 0.03546 0.00064 0.00000 0.10511 0.10551 0.14098 D41 0.08458 -0.00032 0.00000 -0.03745 -0.03764 0.04694 D42 2.25877 -0.00026 0.00000 -0.04213 -0.04260 2.21616 D43 -1.99252 -0.00011 0.00000 -0.04276 -0.04307 -2.03559 D44 -2.07770 -0.00042 0.00000 -0.03809 -0.03788 -2.11558 D45 0.09649 -0.00036 0.00000 -0.04278 -0.04284 0.05365 D46 2.12839 -0.00021 0.00000 -0.04340 -0.04331 2.08508 D47 2.17636 -0.00039 0.00000 -0.03609 -0.03596 2.14040 D48 -1.93264 -0.00033 0.00000 -0.04078 -0.04093 -1.97356 D49 0.09926 -0.00018 0.00000 -0.04140 -0.04139 0.05787 D50 -0.02527 -0.00007 0.00000 0.00522 0.00534 -0.01994 D51 -2.74812 0.00085 0.00000 0.04560 0.04469 -2.70343 D52 3.12121 -0.00036 0.00000 -0.00309 -0.00276 3.11846 D53 0.39836 0.00056 0.00000 0.03729 0.03660 0.43496 D54 0.01989 0.00003 0.00000 -0.00131 -0.00157 0.01832 D55 -3.12558 0.00026 0.00000 0.00528 0.00483 -3.12075 D56 0.01984 0.00007 0.00000 -0.00661 -0.00658 0.01325 D57 -2.53723 -0.00042 0.00000 -0.06434 -0.06408 -2.60131 D58 2.72460 -0.00057 0.00000 -0.05665 -0.05683 2.66777 D59 0.16752 -0.00107 0.00000 -0.11439 -0.11432 0.05320 D60 -1.70193 -0.00156 0.00000 -0.04781 -0.04851 -1.75043 D61 1.93567 -0.00060 0.00000 0.00453 0.00337 1.93903 D62 -0.00826 -0.00006 0.00000 0.00598 0.00581 -0.00245 D63 3.13371 0.00038 0.00000 0.01133 0.01090 -3.13858 D64 2.60442 -0.00040 0.00000 0.04635 0.04744 2.65186 D65 -0.53680 0.00005 0.00000 0.05170 0.05253 -0.48426 D66 -1.96493 0.00046 0.00000 0.01656 0.01784 -1.94709 D67 1.82270 0.00027 0.00000 -0.04076 -0.04001 1.78270 D68 -0.00748 0.00002 0.00000 -0.00285 -0.00256 -0.01004 D69 3.13381 -0.00033 0.00000 -0.00709 -0.00658 3.12723 Item Value Threshold Converged? Maximum Force 0.019399 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.230182 0.001800 NO RMS Displacement 0.060849 0.001200 NO Predicted change in Energy=-1.192492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913983 -1.295528 -0.240088 2 6 0 -1.630686 -1.549124 0.246053 3 6 0 -2.529201 1.011894 0.279557 4 6 0 -3.377675 0.021515 -0.218852 5 1 0 -3.476923 -2.076619 -0.770634 6 1 0 -4.312344 0.294168 -0.729482 7 1 0 -2.776529 2.077883 0.147412 8 1 0 -1.162973 -2.535319 0.091400 9 6 0 -1.591005 0.694164 1.392650 10 1 0 -0.708311 1.389635 1.363681 11 1 0 -2.127699 0.907372 2.359269 12 6 0 -1.114535 -0.752000 1.394943 13 1 0 0.008093 -0.788241 1.423772 14 1 0 -1.473387 -1.256071 2.336078 15 6 0 -0.072142 1.696571 -0.938790 16 6 0 -1.164616 0.804681 -1.409864 17 6 0 -0.665361 -0.513284 -1.384505 18 6 0 0.733512 -0.435264 -0.878351 19 8 0 1.053060 0.911388 -0.612888 20 1 0 -1.945042 1.179033 -2.075542 21 1 0 -0.956008 -1.325447 -2.055412 22 8 0 0.051049 2.900860 -0.785431 23 8 0 1.615954 -1.249289 -0.661450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395527 0.000000 3 C 2.396307 2.714271 0.000000 4 C 1.396447 2.394790 1.396127 0.000000 5 H 1.099310 2.172669 3.397056 2.171745 0.000000 6 H 2.173029 3.397158 2.170919 1.099403 2.514011 7 H 3.398375 3.804979 1.102254 2.173516 4.311988 8 H 2.170945 1.102385 3.805877 3.396846 2.511548 9 C 2.893955 2.519643 1.490014 2.498317 3.989200 10 H 3.827161 3.276610 2.152592 3.391411 4.922949 11 H 3.496809 3.278274 2.120691 2.998982 4.530000 12 C 2.491337 1.490559 2.521248 2.885215 3.467739 13 H 3.400632 2.156748 3.314751 3.849330 4.315167 14 H 2.951865 2.116324 3.238470 3.433105 3.786702 15 C 4.185320 3.790442 2.826710 3.775007 5.085054 16 C 2.973136 2.915421 2.181553 2.632393 3.749302 17 C 2.641571 2.159522 2.927314 3.000234 3.275016 18 C 3.801533 2.845065 3.752374 4.188729 4.520332 19 O 4.554875 3.740908 3.693123 4.536359 5.428979 20 H 3.229736 3.596035 2.432215 2.615260 3.827363 21 H 2.670199 2.408726 3.659259 3.324415 2.927443 22 O 5.167058 4.867705 3.370472 4.513069 6.100991 23 O 4.549726 3.384395 4.814639 5.171766 5.160793 6 7 8 9 10 6 H 0.000000 7 H 2.511834 0.000000 8 H 4.312584 4.887568 0.000000 9 C 3.474065 2.206980 3.507993 0.000000 10 H 4.309342 2.496101 4.150985 1.124129 0.000000 11 H 3.832633 2.585224 4.233916 1.125989 1.799565 12 C 3.979150 3.510953 2.209478 1.522635 2.180045 13 H 4.947149 4.194982 2.489757 2.180735 2.293466 14 H 4.456521 4.195674 2.602193 2.169633 2.920729 15 C 4.471002 2.939208 4.490000 2.957596 2.408380 16 C 3.260634 2.577676 3.661884 2.836918 2.871051 17 C 3.792297 3.676676 2.552359 3.166597 3.342974 18 C 5.100480 4.437171 2.991204 3.440411 3.230451 19 O 5.402047 4.074865 4.157717 3.325725 2.690348 20 H 2.863386 2.537879 4.370776 3.519772 3.660890 21 H 3.955532 4.444028 2.472939 4.046131 4.373011 22 O 5.083028 3.089124 5.638680 3.508545 2.734797 23 O 6.126304 5.569401 3.153266 4.275619 4.057990 11 12 13 14 15 11 H 0.000000 12 C 2.170240 0.000000 13 H 2.883031 1.123583 0.000000 14 H 2.260343 1.126319 1.801652 0.000000 15 C 3.965519 3.539548 3.429639 4.626699 0.000000 16 C 3.891585 3.208225 3.455739 4.286504 1.486902 17 C 4.262927 2.825611 2.900959 3.879095 2.331101 18 C 4.524531 2.946772 2.439384 3.984555 2.279792 19 O 4.353271 3.390681 2.851083 4.447157 1.410250 20 H 4.446877 4.057450 4.464314 5.061085 2.251179 21 H 5.084069 3.501275 3.650042 4.422407 3.340758 22 O 4.313940 4.410896 4.300219 5.417361 1.220248 23 O 5.271705 3.454218 2.673187 4.304561 3.406564 16 17 18 19 20 16 C 0.000000 17 C 1.409585 0.000000 18 C 2.328703 1.489673 0.000000 19 O 2.358950 2.361791 1.409274 0.000000 20 H 1.091940 2.231379 3.348713 3.346582 0.000000 21 H 2.235553 1.092795 2.243296 3.334766 2.692771 22 O 2.502343 3.539564 3.406481 2.234233 2.934869 23 O 3.537016 2.503779 1.219994 2.233323 4.536199 21 22 23 21 H 0.000000 22 O 4.526443 0.000000 23 O 2.926418 4.437120 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327322 0.613643 -0.700263 2 6 0 1.414165 1.336930 0.068173 3 6 0 1.333396 -1.373012 0.198403 4 6 0 2.288396 -0.780487 -0.629884 5 1 0 2.945737 1.116917 -1.457073 6 1 0 2.877176 -1.392831 -1.327781 7 1 0 1.144281 -2.457664 0.146164 8 1 0 1.295450 2.422066 -0.085573 9 6 0 0.933030 -0.702517 1.467373 10 1 0 -0.103804 -1.021684 1.761950 11 1 0 1.619176 -1.075375 2.278565 12 6 0 1.012367 0.816811 1.406007 13 1 0 0.033227 1.267360 1.723386 14 1 0 1.782192 1.175179 2.145965 15 6 0 -1.449514 -1.128098 -0.232552 16 6 0 -0.303419 -0.716787 -1.085879 17 6 0 -0.282252 0.692541 -1.102498 18 6 0 -1.407914 1.151298 -0.241363 19 8 0 -2.083646 0.026124 0.271883 20 1 0 0.067299 -1.370227 -1.878291 21 1 0 0.063410 1.322116 -1.926120 22 8 0 -1.933502 -2.196684 0.103429 23 8 0 -1.847553 2.239587 0.091401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208194 0.8780780 0.6734231 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3502358368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 -0.021363 -0.002552 -0.010019 Ang= -2.72 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) = -0.502985531438E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388700 0.000389576 -0.000150076 2 6 -0.000256714 0.000558204 0.000496602 3 6 -0.000411369 -0.002489598 -0.000696791 4 6 0.001522824 0.001674513 0.000656316 5 1 -0.000243076 0.000044372 0.000005931 6 1 -0.000202797 -0.000403781 -0.000004254 7 1 0.000235131 -0.000176018 -0.000184872 8 1 0.000293037 0.000291336 0.000199208 9 6 -0.000073510 0.000001248 -0.000356645 10 1 0.000078464 0.000024971 0.000156879 11 1 -0.000180769 -0.000054024 -0.000090376 12 6 -0.000532488 -0.000013840 -0.000265519 13 1 0.000015137 0.000044694 -0.000292776 14 1 0.000254225 -0.000001270 0.000099248 15 6 0.000043163 -0.000664073 0.000130142 16 6 -0.001074936 0.000372376 0.000318601 17 6 0.000739954 -0.000852152 0.000090553 18 6 -0.000726402 0.000671763 -0.000070174 19 8 -0.000209235 0.000133741 0.000056469 20 1 0.000194219 0.000644199 -0.000332933 21 1 -0.000655811 0.000039302 -0.000101223 22 8 0.000021687 0.000501143 0.000147841 23 8 0.000780564 -0.000736681 0.000187848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489598 RMS 0.000555980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002026568 RMS 0.000326298 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 14 15 16 24 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17504 0.00094 0.00388 0.00976 0.01054 Eigenvalues --- 0.01143 0.01419 0.01539 0.01760 0.01898 Eigenvalues --- 0.01979 0.02344 0.03472 0.03524 0.03603 Eigenvalues --- 0.03690 0.03823 0.04229 0.04565 0.04721 Eigenvalues --- 0.04806 0.04888 0.05041 0.05491 0.06152 Eigenvalues --- 0.06898 0.06956 0.07146 0.07402 0.07514 Eigenvalues --- 0.09228 0.09857 0.10597 0.11756 0.13660 Eigenvalues --- 0.14285 0.15367 0.18227 0.22069 0.27977 Eigenvalues --- 0.28949 0.30163 0.31800 0.32068 0.32130 Eigenvalues --- 0.32181 0.32338 0.32917 0.35009 0.35180 Eigenvalues --- 0.36236 0.36476 0.37818 0.40305 0.40450 Eigenvalues --- 0.45143 0.49436 0.52086 0.55458 0.58857 Eigenvalues --- 0.74634 0.95300 1.14159 Eigenvectors required to have negative eigenvalues: A44 A45 R6 R10 R2 1 -0.32901 -0.31071 -0.30332 -0.28083 -0.23463 D61 D66 R20 R7 R1 1 0.23205 -0.22513 0.22006 0.18772 0.18643 RFO step: Lambda0=6.794920055D-06 Lambda=-5.91833549D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07953362 RMS(Int)= 0.00252673 Iteration 2 RMS(Cart)= 0.00344359 RMS(Int)= 0.00066254 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00066253 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63716 -0.00038 0.00000 -0.00355 -0.00381 2.63335 R2 2.63890 -0.00049 0.00000 0.01092 0.01052 2.64943 R3 2.07739 0.00009 0.00000 0.00063 0.00063 2.07802 R4 2.08320 -0.00016 0.00000 -0.00122 -0.00122 2.08198 R5 2.81675 -0.00086 0.00000 -0.00418 -0.00438 2.81237 R6 4.55183 -0.00024 0.00000 0.07695 0.07689 4.62872 R7 2.63830 -0.00203 0.00000 -0.00983 -0.00993 2.62837 R8 2.08296 -0.00020 0.00000 -0.00092 -0.00092 2.08204 R9 2.81572 -0.00048 0.00000 -0.00422 -0.00435 2.81137 R10 4.59622 -0.00039 0.00000 -0.00185 -0.00179 4.59443 R11 2.07757 0.00007 0.00000 0.00049 0.00049 2.07806 R12 2.12430 0.00007 0.00000 0.00004 0.00004 2.12434 R13 2.12781 0.00000 0.00000 0.00057 0.00057 2.12839 R14 2.87736 -0.00074 0.00000 -0.00539 -0.00579 2.87157 R15 2.12326 0.00001 0.00000 0.00199 0.00199 2.12526 R16 2.12844 0.00000 0.00000 -0.00067 -0.00067 2.12777 R17 2.80984 -0.00002 0.00000 0.00578 0.00584 2.81567 R18 2.66499 -0.00012 0.00000 -0.00358 -0.00366 2.66133 R19 2.30593 0.00052 0.00000 0.00410 0.00410 2.31004 R20 2.66373 0.00073 0.00000 0.00626 0.00717 2.67090 R21 2.06347 0.00005 0.00000 0.00515 0.00560 2.06907 R22 2.81507 0.00002 0.00000 -0.00775 -0.00774 2.80733 R23 2.06508 0.00002 0.00000 0.00074 0.00122 2.06631 R24 2.66314 0.00008 0.00000 0.00193 0.00182 2.66497 R25 2.30546 0.00109 0.00000 0.00685 0.00685 2.31230 A1 2.06172 -0.00010 0.00000 -0.00249 -0.00318 2.05853 A2 2.10587 0.00028 0.00000 0.01404 0.01438 2.12026 A3 2.10299 -0.00016 0.00000 -0.01272 -0.01248 2.09051 A4 2.09885 0.00028 0.00000 0.01420 0.01428 2.11313 A5 2.08261 0.00007 0.00000 0.01769 0.01748 2.10008 A6 1.47852 -0.00021 0.00000 -0.07033 -0.07085 1.40766 A7 2.02598 -0.00031 0.00000 -0.01615 -0.01673 2.00925 A8 1.40016 0.00004 0.00000 0.04374 0.04526 1.44543 A9 2.20161 0.00022 0.00000 -0.00217 -0.00330 2.19831 A10 2.10235 -0.00007 0.00000 0.00097 0.00126 2.10360 A11 2.09218 0.00022 0.00000 -0.00242 -0.00261 2.08957 A12 1.41925 0.00014 0.00000 0.06543 0.06457 1.48382 A13 2.02313 -0.00017 0.00000 -0.00615 -0.00642 2.01671 A14 1.44179 -0.00031 0.00000 -0.05495 -0.05397 1.38782 A15 2.19787 0.00017 0.00000 0.00731 0.00557 2.20344 A16 2.06311 0.00003 0.00000 -0.00477 -0.00527 2.05785 A17 2.10497 -0.00043 0.00000 -0.01757 -0.01740 2.08757 A18 2.10198 0.00042 0.00000 0.02321 0.02346 2.12544 A19 1.92116 0.00001 0.00000 0.00576 0.00648 1.92765 A20 1.87633 -0.00005 0.00000 -0.00646 -0.00601 1.87032 A21 1.98307 0.00004 0.00000 -0.00177 -0.00366 1.97940 A22 1.85381 0.00002 0.00000 0.00262 0.00235 1.85615 A23 1.91976 0.00000 0.00000 -0.00148 -0.00141 1.91836 A24 1.90467 -0.00003 0.00000 0.00149 0.00253 1.90720 A25 1.98057 -0.00024 0.00000 0.00280 0.00097 1.98154 A26 1.92678 0.00000 0.00000 -0.00728 -0.00678 1.92000 A27 1.86961 0.00012 0.00000 0.00736 0.00796 1.87757 A28 1.92126 0.00012 0.00000 -0.00214 -0.00197 1.91928 A29 1.90352 0.00005 0.00000 0.00231 0.00318 1.90670 A30 1.85715 -0.00004 0.00000 -0.00302 -0.00327 1.85388 A31 1.90231 0.00007 0.00000 0.00336 0.00349 1.90580 A32 2.35460 -0.00004 0.00000 -0.00387 -0.00394 2.35066 A33 2.02628 -0.00003 0.00000 0.00053 0.00046 2.02673 A34 1.87016 -0.00013 0.00000 -0.00797 -0.00831 1.86185 A35 2.10903 0.00024 0.00000 -0.02398 -0.02474 2.08429 A36 2.19525 -0.00012 0.00000 0.00924 0.00937 2.20463 A37 1.86475 -0.00006 0.00000 0.00557 0.00532 1.87007 A38 2.20142 -0.00043 0.00000 -0.00557 -0.00528 2.19614 A39 2.09126 0.00052 0.00000 0.02273 0.02182 2.11308 A40 1.90390 -0.00005 0.00000 -0.00063 -0.00057 1.90333 A41 2.35278 0.00001 0.00000 0.00174 0.00170 2.35449 A42 2.02649 0.00004 0.00000 -0.00109 -0.00112 2.02537 A43 1.88345 0.00016 0.00000 0.00001 0.00002 1.88346 A44 1.11274 -0.00110 0.00000 -0.02102 -0.02312 1.08963 A45 1.11176 -0.00099 0.00000 -0.00615 -0.00783 1.10393 D1 -2.95972 0.00004 0.00000 0.01890 0.01990 -2.93982 D2 0.60595 0.00003 0.00000 -0.01909 -0.01903 0.58692 D3 -1.64305 -0.00012 0.00000 0.02309 0.02430 -1.61876 D4 0.01279 0.00011 0.00000 0.00986 0.01025 0.02304 D5 -2.70473 0.00010 0.00000 -0.02814 -0.02867 -2.73341 D6 1.32945 -0.00005 0.00000 0.01404 0.01465 1.34411 D7 0.00675 0.00001 0.00000 -0.01546 -0.01538 -0.00863 D8 2.97578 0.00020 0.00000 -0.00741 -0.00787 2.96791 D9 -2.96604 -0.00011 0.00000 -0.00912 -0.00860 -2.97464 D10 0.00298 0.00008 0.00000 -0.00108 -0.00108 0.00190 D11 -0.60881 0.00014 0.00000 0.08170 0.08146 -0.52735 D12 -2.77504 0.00016 0.00000 0.08810 0.08857 -2.68647 D13 1.49300 0.00014 0.00000 0.09134 0.09156 1.58457 D14 2.93963 -0.00001 0.00000 0.03846 0.03795 2.97759 D15 0.77341 0.00001 0.00000 0.04486 0.04506 0.81847 D16 -1.24173 -0.00001 0.00000 0.04810 0.04805 -1.19368 D17 1.24514 0.00006 0.00000 -0.00728 -0.00866 1.23648 D18 -0.92108 0.00009 0.00000 -0.00088 -0.00155 -0.92263 D19 -2.93622 0.00007 0.00000 0.00236 0.00144 -2.93478 D20 1.89287 -0.00002 0.00000 0.07896 0.07933 1.97220 D21 -2.26162 0.00032 0.00000 0.10257 0.10135 -2.16026 D22 -0.25011 -0.00001 0.00000 0.11384 0.11312 -0.13699 D23 2.94631 0.00005 0.00000 0.01130 0.01091 2.95722 D24 -0.02302 -0.00005 0.00000 0.00745 0.00749 -0.01553 D25 -0.59165 -0.00002 0.00000 -0.01208 -0.01239 -0.60404 D26 2.72221 -0.00013 0.00000 -0.01593 -0.01582 2.70639 D27 1.61867 0.00031 0.00000 0.03536 0.03435 1.65303 D28 -1.35066 0.00021 0.00000 0.03151 0.03093 -1.31972 D29 2.69885 0.00017 0.00000 0.07823 0.07790 2.77675 D30 -1.57236 0.00018 0.00000 0.08078 0.08071 -1.49164 D31 0.53709 0.00014 0.00000 0.07704 0.07745 0.61454 D32 -0.82177 0.00012 0.00000 0.05740 0.05736 -0.76441 D33 1.19022 0.00013 0.00000 0.05994 0.06017 1.25038 D34 -2.98352 0.00009 0.00000 0.05620 0.05690 -2.92662 D35 0.92543 -0.00034 0.00000 -0.01910 -0.01848 0.90696 D36 2.93741 -0.00033 0.00000 -0.01656 -0.01566 2.92175 D37 -1.23632 -0.00037 0.00000 -0.02030 -0.01893 -1.25525 D38 -1.96684 -0.00001 0.00000 0.08627 0.08575 -1.88108 D39 2.17884 0.00002 0.00000 0.08720 0.08834 2.26718 D40 0.14098 0.00042 0.00000 0.13430 0.13494 0.27591 D41 0.04694 -0.00003 0.00000 -0.10375 -0.10356 -0.05662 D42 2.21616 -0.00012 0.00000 -0.11293 -0.11328 2.10288 D43 -2.03559 -0.00007 0.00000 -0.11645 -0.11651 -2.15210 D44 -2.11558 -0.00008 0.00000 -0.10888 -0.10831 -2.22389 D45 0.05365 -0.00016 0.00000 -0.11806 -0.11803 -0.06438 D46 2.08508 -0.00011 0.00000 -0.12158 -0.12126 1.96382 D47 2.14040 -0.00009 0.00000 -0.11206 -0.11180 2.02860 D48 -1.97356 -0.00017 0.00000 -0.12124 -0.12152 -2.09508 D49 0.05787 -0.00012 0.00000 -0.12476 -0.12475 -0.06688 D50 -0.01994 0.00002 0.00000 0.02056 0.02067 0.00073 D51 -2.70343 0.00010 0.00000 0.06143 0.06020 -2.64323 D52 3.11846 0.00005 0.00000 0.02503 0.02545 -3.13928 D53 0.43496 0.00012 0.00000 0.06589 0.06499 0.49995 D54 0.01832 0.00005 0.00000 -0.00510 -0.00543 0.01289 D55 -3.12075 0.00003 0.00000 -0.00861 -0.00921 -3.12996 D56 0.01325 -0.00008 0.00000 -0.02659 -0.02655 -0.01330 D57 -2.60131 -0.00034 0.00000 -0.07797 -0.07778 -2.67909 D58 2.66777 -0.00003 0.00000 -0.08159 -0.08167 2.58610 D59 0.05320 -0.00030 0.00000 -0.13297 -0.13290 -0.07969 D60 -1.75043 0.00045 0.00000 -0.03175 -0.03255 -1.78298 D61 1.93903 0.00052 0.00000 0.02438 0.02305 1.96208 D62 -0.00245 0.00010 0.00000 0.02434 0.02421 0.02175 D63 -3.13858 0.00003 0.00000 0.01873 0.01837 -3.12020 D64 2.65186 0.00002 0.00000 0.06207 0.06303 2.71489 D65 -0.48426 -0.00005 0.00000 0.05646 0.05720 -0.42707 D66 -1.94709 -0.00055 0.00000 -0.00112 0.00062 -1.94648 D67 1.78270 -0.00064 0.00000 -0.05245 -0.05123 1.73147 D68 -0.01004 -0.00009 0.00000 -0.01148 -0.01117 -0.02122 D69 3.12723 -0.00003 0.00000 -0.00704 -0.00657 3.12066 Item Value Threshold Converged? Maximum Force 0.002027 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.298030 0.001800 NO RMS Displacement 0.079705 0.001200 NO Predicted change in Energy=-3.922650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889218 -1.319650 -0.218720 2 6 0 -1.606729 -1.534259 0.282310 3 6 0 -2.548503 1.002369 0.247778 4 6 0 -3.374222 -0.004389 -0.241253 5 1 0 -3.443713 -2.115145 -0.737310 6 1 0 -4.307799 0.221335 -0.776735 7 1 0 -2.807570 2.062280 0.094907 8 1 0 -1.101041 -2.504619 0.153830 9 6 0 -1.643559 0.722031 1.394852 10 1 0 -0.803543 1.468518 1.423897 11 1 0 -2.241299 0.880584 2.336184 12 6 0 -1.081437 -0.689736 1.389428 13 1 0 0.041910 -0.655658 1.347699 14 1 0 -1.344867 -1.197838 2.359085 15 6 0 -0.030250 1.653611 -0.863038 16 6 0 -1.157366 0.833829 -1.389952 17 6 0 -0.704387 -0.504574 -1.423505 18 6 0 0.699477 -0.504140 -0.937598 19 8 0 1.066697 0.812930 -0.592269 20 1 0 -1.881561 1.290603 -2.072387 21 1 0 -1.069048 -1.287098 -2.094546 22 8 0 0.131569 2.842201 -0.627721 23 8 0 1.559708 -1.360207 -0.781414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393508 0.000000 3 C 2.392797 2.706033 0.000000 4 C 1.402015 2.395548 1.390872 0.000000 5 H 1.099642 2.179808 3.389793 2.169376 0.000000 6 H 2.167576 3.391086 2.180542 1.099663 2.491454 7 H 3.397422 3.796344 1.101769 2.169152 4.306756 8 H 2.177274 1.101738 3.795120 3.402145 2.536520 9 C 2.885090 2.515940 1.487714 2.489924 3.979477 10 H 3.849949 3.311343 2.155327 3.398613 4.948126 11 H 3.433419 3.233040 2.114390 2.951250 4.457192 12 C 2.500201 1.488241 2.513736 2.895805 3.483555 13 H 3.389110 2.150583 3.266362 3.823465 4.315894 14 H 3.007480 2.120082 3.278302 3.507757 3.851528 15 C 4.174820 3.736258 2.828361 3.783878 5.086361 16 C 3.001428 2.933637 2.155419 2.633737 3.788110 17 C 2.624756 2.187299 2.909438 2.962419 3.250956 18 C 3.749743 2.804978 3.771480 4.162892 4.449885 19 O 4.509623 3.663522 3.716348 4.529127 5.379448 20 H 3.356319 3.687814 2.431266 2.694085 3.977672 21 H 2.613963 2.449414 3.594013 3.223952 2.857759 22 O 5.158821 4.796169 3.366640 4.532439 6.113095 23 O 4.484553 3.344866 4.849578 5.145259 5.060247 6 7 8 9 10 6 H 0.000000 7 H 2.529728 0.000000 8 H 4.310461 4.875682 0.000000 9 C 3.473422 2.200237 3.499391 0.000000 10 H 4.321811 2.476871 4.181792 1.124150 0.000000 11 H 3.794114 2.596226 4.185984 1.126293 1.801409 12 C 3.991457 3.496986 2.195651 1.519572 2.176344 13 H 4.919584 4.132337 2.479983 2.177397 2.287514 14 H 4.541628 4.230173 2.574933 2.169068 2.876988 15 C 4.511794 2.966172 4.412651 2.927230 2.421221 16 C 3.267478 2.537138 3.678542 2.829137 2.906160 17 C 3.732269 3.649341 2.577887 3.213992 3.465634 18 C 5.062114 4.466760 2.904306 3.526136 3.424486 19 O 5.410104 4.128321 4.032602 3.361905 2.827104 20 H 2.951047 2.479947 4.468665 3.521600 3.663028 21 H 3.808084 4.362853 2.557063 4.067255 4.476980 22 O 5.157434 3.125541 5.542439 3.425931 2.640185 23 O 6.076919 5.617337 3.043673 4.396906 4.295351 11 12 13 14 15 11 H 0.000000 12 C 2.169685 0.000000 13 H 2.924070 1.124638 0.000000 14 H 2.263615 1.125965 1.800004 0.000000 15 C 3.965013 3.416119 3.197700 4.499006 0.000000 16 C 3.880874 3.170484 3.339396 4.268267 1.489990 17 C 4.291390 2.844124 2.873910 3.898566 2.329452 18 C 4.613379 2.936179 2.382841 3.940644 2.279023 19 O 4.418512 3.286275 2.640154 4.309213 1.408316 20 H 4.442187 4.067690 4.380030 5.110609 2.240905 21 H 5.069949 3.534836 3.671783 4.463056 3.353130 22 O 4.273543 4.244391 4.018126 5.236677 1.222418 23 O 5.402613 3.483925 2.707993 4.280848 3.408479 16 17 18 19 20 16 C 0.000000 17 C 1.413379 0.000000 18 C 2.332949 1.485577 0.000000 19 O 2.362878 2.358710 1.410239 0.000000 20 H 1.094906 2.242643 3.342246 3.333339 0.000000 21 H 2.236646 1.093443 2.253715 3.350875 2.702816 22 O 2.505176 3.540197 3.408305 2.234651 2.923561 23 O 3.544941 2.504100 1.223619 2.236372 4.531638 21 22 23 21 H 0.000000 22 O 4.543585 0.000000 23 O 2.939391 4.441108 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.280310 0.789296 -0.615355 2 6 0 1.322858 1.368802 0.214899 3 6 0 1.406495 -1.331783 0.065048 4 6 0 2.319333 -0.609822 -0.696546 5 1 0 2.874497 1.393770 -1.315903 6 1 0 2.946270 -1.092462 -1.460265 7 1 0 1.279359 -2.414867 -0.091991 8 1 0 1.117866 2.450666 0.177801 9 6 0 0.997986 -0.825101 1.402839 10 1 0 0.018062 -1.280504 1.712791 11 1 0 1.764666 -1.187817 2.143901 12 6 0 0.909816 0.690269 1.473410 13 1 0 -0.133877 1.001591 1.753758 14 1 0 1.581130 1.063153 2.296875 15 6 0 -1.398745 -1.149107 -0.246214 16 6 0 -0.278977 -0.695817 -1.118405 17 6 0 -0.298057 0.717330 -1.101343 18 6 0 -1.434888 1.129616 -0.238455 19 8 0 -2.065479 -0.022982 0.274037 20 1 0 0.045815 -1.329942 -1.949798 21 1 0 0.075753 1.372116 -1.893263 22 8 0 -1.835587 -2.238569 0.095179 23 8 0 -1.914724 2.201825 0.104138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2179575 0.8866816 0.6793644 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9459619953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999450 -0.026952 0.001594 -0.019256 Ang= -3.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500471523147E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369986 0.003948473 0.000364621 2 6 -0.001358676 -0.000977516 -0.001424497 3 6 -0.000519621 0.004300631 -0.000555117 4 6 -0.000626154 -0.007554366 -0.000834616 5 1 0.000938448 -0.000542713 0.000605764 6 1 0.000503320 0.001295019 0.000377500 7 1 -0.000604844 0.000721164 -0.000087323 8 1 -0.000697642 -0.000808847 -0.000969102 9 6 0.000784794 0.000583928 0.001477354 10 1 -0.000206415 0.000191283 -0.000039824 11 1 0.000116560 0.000049331 0.000193257 12 6 0.000473179 -0.000485632 0.000722619 13 1 0.000005839 -0.000138259 0.000662484 14 1 -0.000187194 -0.000148009 -0.000044903 15 6 -0.000020765 0.003772195 0.000896626 16 6 0.002795493 -0.002376458 -0.001470046 17 6 -0.001678681 0.002941224 -0.000747931 18 6 0.004346422 -0.004014983 0.000429039 19 8 0.000515406 -0.000430976 -0.000185109 20 1 -0.000415328 -0.001768501 0.001628048 21 1 0.000852835 0.000562574 0.000775109 22 8 -0.000255246 -0.003632948 -0.000972047 23 8 -0.004391745 0.004513384 -0.000801907 ------------------------------------------------------------------- Cartesian Forces: Max 0.007554366 RMS 0.001902531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006347503 RMS 0.001015839 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 16 24 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17680 0.00197 0.00518 0.00921 0.00958 Eigenvalues --- 0.01137 0.01171 0.01445 0.01742 0.01913 Eigenvalues --- 0.01983 0.02358 0.03466 0.03536 0.03605 Eigenvalues --- 0.03692 0.03822 0.04222 0.04554 0.04744 Eigenvalues --- 0.04790 0.04904 0.05113 0.05611 0.06180 Eigenvalues --- 0.06908 0.07106 0.07363 0.07441 0.07632 Eigenvalues --- 0.09323 0.09881 0.10650 0.11747 0.13671 Eigenvalues --- 0.14288 0.15365 0.18521 0.22070 0.28009 Eigenvalues --- 0.28959 0.30226 0.31806 0.32068 0.32152 Eigenvalues --- 0.32182 0.32355 0.32922 0.35024 0.35162 Eigenvalues --- 0.36227 0.36507 0.37817 0.40379 0.40594 Eigenvalues --- 0.45259 0.49483 0.52047 0.55445 0.59066 Eigenvalues --- 0.74810 0.95898 1.14233 Eigenvectors required to have negative eigenvalues: A44 R6 A45 R10 R2 1 -0.31871 -0.31600 -0.30790 -0.29027 -0.23069 D61 D66 R20 R7 R1 1 0.22557 -0.22349 0.22101 0.18642 0.18178 RFO step: Lambda0=3.388516258D-05 Lambda=-7.66720809D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03264401 RMS(Int)= 0.00047648 Iteration 2 RMS(Cart)= 0.00060898 RMS(Int)= 0.00013683 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00013683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00141 0.00000 0.00158 0.00146 2.63481 R2 2.64943 -0.00316 0.00000 -0.01254 -0.01270 2.63673 R3 2.07802 -0.00037 0.00000 -0.00032 -0.00032 2.07771 R4 2.08198 0.00051 0.00000 0.00088 0.00088 2.08287 R5 2.81237 0.00193 0.00000 0.00326 0.00324 2.81561 R6 4.62872 0.00061 0.00000 -0.02927 -0.02930 4.59942 R7 2.62837 0.00287 0.00000 0.00848 0.00845 2.63682 R8 2.08204 0.00085 0.00000 0.00103 0.00103 2.08307 R9 2.81137 0.00187 0.00000 0.00443 0.00441 2.81578 R10 4.59443 0.00020 0.00000 -0.01638 -0.01634 4.57808 R11 2.07806 -0.00035 0.00000 -0.00044 -0.00044 2.07762 R12 2.12434 -0.00003 0.00000 -0.00049 -0.00049 2.12384 R13 2.12839 0.00011 0.00000 -0.00007 -0.00007 2.12832 R14 2.87157 0.00201 0.00000 0.00595 0.00590 2.87747 R15 2.12526 -0.00002 0.00000 -0.00099 -0.00099 2.12427 R16 2.12777 0.00007 0.00000 0.00031 0.00031 2.12807 R17 2.81567 0.00009 0.00000 -0.00275 -0.00273 2.81295 R18 2.66133 0.00014 0.00000 0.00237 0.00234 2.66367 R19 2.31004 -0.00375 0.00000 -0.00389 -0.00389 2.30614 R20 2.67090 -0.00353 0.00000 -0.00794 -0.00768 2.66322 R21 2.06907 -0.00068 0.00000 -0.00517 -0.00505 2.06402 R22 2.80733 0.00002 0.00000 0.00408 0.00409 2.81143 R23 2.06631 -0.00090 0.00000 -0.00348 -0.00336 2.06295 R24 2.66497 -0.00047 0.00000 -0.00040 -0.00045 2.66452 R25 2.31230 -0.00635 0.00000 -0.00611 -0.00611 2.30620 A1 2.05853 0.00113 0.00000 0.00560 0.00543 2.06397 A2 2.12026 -0.00174 0.00000 -0.01757 -0.01755 2.10271 A3 2.09051 0.00059 0.00000 0.01425 0.01428 2.10479 A4 2.11313 -0.00086 0.00000 -0.01132 -0.01132 2.10181 A5 2.10008 -0.00020 0.00000 -0.00943 -0.00934 2.09074 A6 1.40766 0.00016 0.00000 0.02906 0.02889 1.43655 A7 2.00925 0.00098 0.00000 0.01603 0.01589 2.02514 A8 1.44543 -0.00034 0.00000 -0.02240 -0.02205 1.42337 A9 2.19831 -0.00001 0.00000 -0.00029 -0.00040 2.19791 A10 2.10360 0.00023 0.00000 -0.00050 -0.00049 2.10311 A11 2.08957 -0.00071 0.00000 -0.00232 -0.00232 2.08726 A12 1.48382 -0.00038 0.00000 -0.03164 -0.03175 1.45207 A13 2.01671 0.00048 0.00000 0.00694 0.00686 2.02358 A14 1.38782 0.00044 0.00000 0.02443 0.02459 1.41241 A15 2.20344 0.00015 0.00000 0.00001 -0.00057 2.20287 A16 2.05785 0.00046 0.00000 0.00438 0.00433 2.06218 A17 2.08757 0.00113 0.00000 0.01818 0.01820 2.10577 A18 2.12544 -0.00166 0.00000 -0.02196 -0.02194 2.10350 A19 1.92765 0.00024 0.00000 -0.00291 -0.00279 1.92485 A20 1.87032 0.00024 0.00000 0.00101 0.00108 1.87140 A21 1.97940 -0.00088 0.00000 0.00212 0.00181 1.98121 A22 1.85615 -0.00020 0.00000 -0.00007 -0.00011 1.85604 A23 1.91836 0.00045 0.00000 0.00254 0.00252 1.92088 A24 1.90720 0.00020 0.00000 -0.00290 -0.00269 1.90450 A25 1.98154 -0.00001 0.00000 0.00141 0.00111 1.98265 A26 1.92000 0.00019 0.00000 0.00325 0.00332 1.92332 A27 1.87757 -0.00011 0.00000 -0.00360 -0.00350 1.87407 A28 1.91928 -0.00006 0.00000 0.00023 0.00024 1.91952 A29 1.90670 0.00010 0.00000 -0.00147 -0.00131 1.90539 A30 1.85388 -0.00013 0.00000 -0.00003 -0.00007 1.85381 A31 1.90580 -0.00020 0.00000 -0.00296 -0.00290 1.90289 A32 2.35066 0.00027 0.00000 0.00293 0.00289 2.35355 A33 2.02673 -0.00007 0.00000 0.00004 0.00001 2.02674 A34 1.86185 0.00047 0.00000 0.00542 0.00534 1.86719 A35 2.08429 -0.00011 0.00000 0.01754 0.01737 2.10166 A36 2.20463 -0.00024 0.00000 -0.00929 -0.00935 2.19528 A37 1.87007 0.00033 0.00000 -0.00184 -0.00190 1.86817 A38 2.19614 0.00047 0.00000 -0.00137 -0.00127 2.19486 A39 2.11308 -0.00083 0.00000 -0.00784 -0.00818 2.10490 A40 1.90333 0.00009 0.00000 -0.00066 -0.00063 1.90271 A41 2.35449 0.00007 0.00000 -0.00037 -0.00039 2.35409 A42 2.02537 -0.00016 0.00000 0.00104 0.00102 2.02638 A43 1.88346 -0.00069 0.00000 0.00021 0.00021 1.88367 A44 1.08963 0.00263 0.00000 0.01899 0.01868 1.10830 A45 1.10393 0.00226 0.00000 0.00305 0.00287 1.10680 D1 -2.93982 0.00029 0.00000 -0.00470 -0.00440 -2.94422 D2 0.58692 0.00031 0.00000 0.00623 0.00627 0.59319 D3 -1.61876 0.00027 0.00000 -0.00888 -0.00860 -1.62736 D4 0.02304 0.00023 0.00000 0.01136 0.01142 0.03446 D5 -2.73341 0.00025 0.00000 0.02228 0.02210 -2.71131 D6 1.34411 0.00021 0.00000 0.00717 0.00722 1.35133 D7 -0.00863 0.00009 0.00000 0.00484 0.00487 -0.00376 D8 2.96791 -0.00049 0.00000 0.00669 0.00671 2.97462 D9 -2.97464 0.00040 0.00000 -0.00757 -0.00760 -2.98225 D10 0.00190 -0.00018 0.00000 -0.00573 -0.00576 -0.00386 D11 -0.52735 -0.00025 0.00000 -0.02779 -0.02784 -0.55520 D12 -2.68647 -0.00031 0.00000 -0.03161 -0.03153 -2.71800 D13 1.58457 -0.00020 0.00000 -0.03128 -0.03124 1.55333 D14 2.97759 0.00015 0.00000 -0.01209 -0.01217 2.96542 D15 0.81847 0.00008 0.00000 -0.01591 -0.01585 0.80262 D16 -1.19368 0.00020 0.00000 -0.01558 -0.01556 -1.20924 D17 1.23648 -0.00018 0.00000 0.00576 0.00547 1.24195 D18 -0.92263 -0.00025 0.00000 0.00194 0.00179 -0.92085 D19 -2.93478 -0.00014 0.00000 0.00227 0.00207 -2.93271 D20 1.97220 0.00012 0.00000 -0.03216 -0.03203 1.94017 D21 -2.16026 -0.00072 0.00000 -0.04526 -0.04548 -2.20574 D22 -0.13699 0.00025 0.00000 -0.04191 -0.04199 -0.17898 D23 2.95722 -0.00046 0.00000 -0.00630 -0.00637 2.95084 D24 -0.01553 -0.00015 0.00000 -0.01227 -0.01223 -0.02776 D25 -0.60404 -0.00036 0.00000 0.00654 0.00643 -0.59761 D26 2.70639 -0.00005 0.00000 0.00057 0.00058 2.70697 D27 1.65303 -0.00069 0.00000 -0.01535 -0.01553 1.63750 D28 -1.31972 -0.00038 0.00000 -0.02132 -0.02138 -1.34111 D29 2.77675 -0.00032 0.00000 -0.02828 -0.02830 2.74844 D30 -1.49164 -0.00030 0.00000 -0.02931 -0.02928 -1.52093 D31 0.61454 -0.00044 0.00000 -0.03094 -0.03080 0.58374 D32 -0.76441 -0.00026 0.00000 -0.01765 -0.01765 -0.78206 D33 1.25038 -0.00025 0.00000 -0.01867 -0.01863 1.23175 D34 -2.92662 -0.00038 0.00000 -0.02031 -0.02015 -2.94676 D35 0.90696 0.00080 0.00000 0.02099 0.02109 0.92805 D36 2.92175 0.00082 0.00000 0.01996 0.02011 2.94186 D37 -1.25525 0.00068 0.00000 0.01833 0.01859 -1.23666 D38 -1.88108 0.00045 0.00000 -0.03849 -0.03870 -1.91978 D39 2.26718 0.00021 0.00000 -0.04126 -0.04106 2.22613 D40 0.27591 -0.00073 0.00000 -0.06750 -0.06744 0.20847 D41 -0.05662 0.00011 0.00000 0.03761 0.03764 -0.01898 D42 2.10288 0.00031 0.00000 0.04307 0.04300 2.14588 D43 -2.15210 0.00018 0.00000 0.04231 0.04229 -2.10981 D44 -2.22389 0.00010 0.00000 0.03793 0.03804 -2.18584 D45 -0.06438 0.00030 0.00000 0.04339 0.04340 -0.02098 D46 1.96382 0.00017 0.00000 0.04264 0.04269 2.00651 D47 2.02860 -0.00003 0.00000 0.03824 0.03830 2.06690 D48 -2.09508 0.00018 0.00000 0.04370 0.04366 -2.05142 D49 -0.06688 0.00005 0.00000 0.04295 0.04295 -0.02393 D50 0.00073 0.00011 0.00000 -0.00628 -0.00626 -0.00553 D51 -2.64323 -0.00002 0.00000 -0.02611 -0.02648 -2.66971 D52 -3.13928 -0.00017 0.00000 -0.01196 -0.01183 3.13207 D53 0.49995 -0.00031 0.00000 -0.03179 -0.03206 0.46789 D54 0.01289 -0.00017 0.00000 0.00122 0.00114 0.01403 D55 -3.12996 0.00006 0.00000 0.00572 0.00555 -3.12441 D56 -0.01330 -0.00002 0.00000 0.00852 0.00854 -0.00476 D57 -2.67909 0.00030 0.00000 0.03430 0.03441 -2.64469 D58 2.58610 0.00020 0.00000 0.04058 0.04045 2.62655 D59 -0.07969 0.00052 0.00000 0.06636 0.06632 -0.01338 D60 -1.78298 -0.00097 0.00000 0.01785 0.01782 -1.76517 D61 1.96208 -0.00137 0.00000 -0.01313 -0.01322 1.94886 D62 0.02175 -0.00008 0.00000 -0.00814 -0.00819 0.01357 D63 -3.12020 0.00001 0.00000 -0.00595 -0.00600 -3.12620 D64 2.71489 0.00003 0.00000 -0.03042 -0.03029 2.68460 D65 -0.42707 0.00012 0.00000 -0.02822 -0.02811 -0.45517 D66 -1.94648 0.00158 0.00000 0.00037 0.00066 -1.94582 D67 1.73147 0.00158 0.00000 0.02764 0.02784 1.75931 D68 -0.02122 0.00016 0.00000 0.00415 0.00422 -0.01700 D69 3.12066 0.00010 0.00000 0.00242 0.00249 3.12315 Item Value Threshold Converged? Maximum Force 0.006348 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.123881 0.001800 NO RMS Displacement 0.032594 0.001200 NO Predicted change in Energy=-3.884511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899812 -1.306357 -0.228144 2 6 0 -1.617856 -1.541414 0.267198 3 6 0 -2.542599 1.009926 0.260068 4 6 0 -3.375304 0.005404 -0.234424 5 1 0 -3.454690 -2.105192 -0.740803 6 1 0 -4.309556 0.260464 -0.754867 7 1 0 -2.798305 2.071901 0.112012 8 1 0 -1.134134 -2.521038 0.121570 9 6 0 -1.625569 0.712518 1.396220 10 1 0 -0.770015 1.441234 1.407454 11 1 0 -2.204026 0.888232 2.346466 12 6 0 -1.095673 -0.714991 1.391617 13 1 0 0.028339 -0.707434 1.378370 14 1 0 -1.395452 -1.223822 2.350464 15 6 0 -0.044520 1.671244 -0.893624 16 6 0 -1.156619 0.818970 -1.396254 17 6 0 -0.685102 -0.509085 -1.406640 18 6 0 0.719454 -0.476825 -0.917192 19 8 0 1.066564 0.853509 -0.604415 20 1 0 -1.911205 1.233994 -2.068067 21 1 0 -1.020941 -1.299994 -2.079997 22 8 0 0.101119 2.866203 -0.693276 23 8 0 1.589151 -1.314470 -0.740214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394284 0.000000 3 C 2.393975 2.713768 0.000000 4 C 1.395295 2.394347 1.395343 0.000000 5 H 1.099475 2.169762 3.396705 2.171943 0.000000 6 H 2.172497 3.396562 2.171157 1.099429 2.515417 7 H 3.396856 3.804416 1.102314 2.173328 4.313494 8 H 2.171489 1.102205 3.804032 3.395951 2.510297 9 C 2.887578 2.520904 1.490046 2.494110 3.981461 10 H 3.841936 3.303817 2.155129 3.397780 4.939597 11 H 3.453832 3.251173 2.117191 2.968547 4.478389 12 C 2.495647 1.489955 2.519789 2.891314 3.470566 13 H 3.393179 2.154109 3.287803 3.833280 4.310001 14 H 2.986491 2.119038 3.267313 3.480296 3.817486 15 C 4.178715 3.760860 2.829973 3.782022 5.090587 16 C 2.986673 2.924248 2.168134 2.633306 3.776436 17 C 2.632382 2.176573 2.921576 2.979258 3.265198 18 C 3.776506 2.828277 3.773243 4.179206 4.483990 19 O 4.531968 3.701550 3.714546 4.537220 5.405020 20 H 3.288775 3.639011 2.422617 2.648634 3.910772 21 H 2.638097 2.433910 3.623130 3.263928 2.892217 22 O 5.160638 4.827470 3.368067 4.525509 6.112348 23 O 4.518083 3.369166 4.845074 5.161754 5.105445 6 7 8 9 10 6 H 0.000000 7 H 2.513298 0.000000 8 H 4.311403 4.885145 0.000000 9 C 3.469195 2.207356 3.510288 0.000000 10 H 4.312564 2.487945 4.181588 1.123889 0.000000 11 H 3.800739 2.597503 4.209269 1.126257 1.801094 12 C 3.985969 3.507579 2.208235 1.522692 2.180737 13 H 4.929996 4.161524 2.494003 2.179907 2.292376 14 H 4.509788 4.223796 2.592108 2.170932 2.895334 15 C 4.494451 2.958911 4.448944 2.943171 2.423676 16 C 3.265627 2.557310 3.668780 2.833576 2.897836 17 C 3.762139 3.665163 2.566127 3.198877 3.424920 18 C 5.085361 4.464291 2.948495 3.502219 3.361763 19 O 5.410823 4.115210 4.093616 3.357081 2.786765 20 H 2.902472 2.498355 4.415723 3.514940 3.663947 21 H 3.873756 4.396999 2.520051 4.062002 4.442928 22 O 5.123253 3.112244 5.586787 3.462052 2.683743 23 O 6.105357 5.607456 3.100768 4.359754 4.215690 11 12 13 14 15 11 H 0.000000 12 C 2.170370 0.000000 13 H 2.909779 1.124116 0.000000 14 H 2.261543 1.126127 1.799667 0.000000 15 C 3.971744 3.467185 3.290194 4.553079 0.000000 16 C 3.887134 3.182606 3.381209 4.274100 1.488547 17 C 4.283156 2.835703 2.881774 3.889894 2.329670 18 C 4.589289 2.946525 2.408407 3.963383 2.280003 19 O 4.405185 3.334607 2.728716 4.371285 1.409554 20 H 4.437724 4.053769 4.405554 5.082349 2.248336 21 H 5.077558 3.521352 3.662297 4.446914 3.345016 22 O 4.297219 4.313240 4.131331 5.313415 1.220359 23 O 5.363551 3.480282 2.700561 4.297483 3.406891 16 17 18 19 20 16 C 0.000000 17 C 1.409315 0.000000 18 C 2.329858 1.487742 0.000000 19 O 2.360243 2.359779 1.410001 0.000000 20 H 1.092235 2.231398 3.342422 3.339784 0.000000 21 H 2.230677 1.091666 2.249155 3.342543 2.685853 22 O 2.503446 3.538304 3.407098 2.234036 2.933190 23 O 3.538532 2.502997 1.220386 2.234205 4.528835 21 22 23 21 H 0.000000 22 O 4.532020 0.000000 23 O 2.933907 4.437845 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297823 0.726001 -0.652822 2 6 0 1.358163 1.363577 0.156228 3 6 0 1.384472 -1.349737 0.114132 4 6 0 2.310627 -0.669026 -0.676978 5 1 0 2.902736 1.303627 -1.366457 6 1 0 2.922642 -1.211300 -1.411906 7 1 0 1.236600 -2.435418 -0.006395 8 1 0 1.188789 2.448955 0.066094 9 6 0 0.980170 -0.778889 1.429773 10 1 0 -0.019713 -1.187009 1.740896 11 1 0 1.722941 -1.143417 2.193885 12 6 0 0.951675 0.743421 1.448567 13 1 0 -0.069725 1.104810 1.748196 14 1 0 1.661725 1.116851 2.238846 15 6 0 -1.415790 -1.144882 -0.239862 16 6 0 -0.287806 -0.699499 -1.103030 17 6 0 -0.296706 0.709776 -1.097336 18 6 0 -1.433339 1.135052 -0.236765 19 8 0 -2.076714 -0.010908 0.274066 20 1 0 0.067407 -1.332583 -1.919121 21 1 0 0.061216 1.353216 -1.903320 22 8 0 -1.867038 -2.227927 0.095795 23 8 0 -1.902542 2.209773 0.101118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194186 0.8813104 0.6757121 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5664397085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.009988 -0.001211 0.005880 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) = -0.503907110264E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454585 -0.001810213 0.000450086 2 6 -0.000026105 0.000974334 -0.000338688 3 6 -0.000002681 -0.000886898 -0.000298452 4 6 -0.000188715 0.002289426 0.000803230 5 1 -0.000265064 0.000232299 -0.000357694 6 1 -0.000027591 -0.000374733 -0.000244574 7 1 -0.000003144 -0.000138990 0.000125974 8 1 0.000088831 0.000111343 0.000226164 9 6 -0.000278311 -0.000417922 -0.000230562 10 1 0.000019413 -0.000066404 -0.000073860 11 1 0.000108400 0.000043004 0.000021843 12 6 0.000009889 -0.000004024 -0.000163309 13 1 0.000006317 -0.000015832 0.000067338 14 1 -0.000134791 0.000028552 -0.000060545 15 6 -0.000028129 -0.000382966 -0.000180914 16 6 0.000143839 0.000623328 -0.000081735 17 6 0.000445418 -0.000115508 0.000098863 18 6 -0.000228235 0.000230289 0.000109280 19 8 0.000031744 -0.000062771 0.000033433 20 1 -0.000382140 0.000322690 0.000027421 21 1 -0.000031883 -0.000751688 -0.000031228 22 8 0.000067536 0.000321828 0.000074469 23 8 0.000220817 -0.000149144 0.000023459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289426 RMS 0.000457408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001227972 RMS 0.000201982 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 16 24 26 27 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 --- -0.16923 0.00111 0.00382 0.00851 0.01005 Eigenvalues --- 0.01057 0.01237 0.01520 0.01750 0.01925 Eigenvalues --- 0.01984 0.02404 0.03469 0.03534 0.03605 Eigenvalues --- 0.03688 0.03824 0.04230 0.04568 0.04769 Eigenvalues --- 0.04819 0.04865 0.05124 0.05605 0.06128 Eigenvalues --- 0.06911 0.07116 0.07398 0.07493 0.07680 Eigenvalues --- 0.09306 0.09894 0.10721 0.11749 0.13683 Eigenvalues --- 0.14289 0.15376 0.18784 0.22064 0.28126 Eigenvalues --- 0.28967 0.30283 0.31816 0.32072 0.32168 Eigenvalues --- 0.32182 0.32365 0.32926 0.35033 0.35154 Eigenvalues --- 0.36246 0.36569 0.37834 0.40398 0.40784 Eigenvalues --- 0.45567 0.49621 0.52170 0.55449 0.59279 Eigenvalues --- 0.75042 0.96444 1.14199 Eigenvectors required to have negative eigenvalues: R6 A44 A45 R10 R2 1 -0.32490 -0.32341 -0.30638 -0.29115 -0.22605 D61 R20 D66 R7 R1 1 0.22543 0.22185 -0.21940 0.18278 0.18127 RFO step: Lambda0=1.763169038D-06 Lambda=-1.49258284D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04210453 RMS(Int)= 0.00067097 Iteration 2 RMS(Cart)= 0.00094940 RMS(Int)= 0.00017260 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00017260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63481 -0.00001 0.00000 0.00029 0.00031 2.63513 R2 2.63673 0.00123 0.00000 0.00819 0.00813 2.64486 R3 2.07771 0.00013 0.00000 -0.00039 -0.00039 2.07731 R4 2.08287 -0.00009 0.00000 0.00015 0.00015 2.08301 R5 2.81561 -0.00044 0.00000 -0.00123 -0.00128 2.81432 R6 4.59942 -0.00009 0.00000 -0.03611 -0.03608 4.56335 R7 2.63682 -0.00075 0.00000 -0.00642 -0.00649 2.63033 R8 2.08307 -0.00015 0.00000 -0.00063 -0.00063 2.08244 R9 2.81578 -0.00031 0.00000 -0.00176 -0.00178 2.81400 R10 4.57808 0.00008 0.00000 0.02516 0.02513 4.60321 R11 2.07762 0.00005 0.00000 0.00010 0.00010 2.07772 R12 2.12384 -0.00003 0.00000 0.00059 0.00059 2.12444 R13 2.12832 -0.00003 0.00000 -0.00029 -0.00029 2.12803 R14 2.87747 -0.00046 0.00000 -0.00432 -0.00441 2.87306 R15 2.12427 0.00001 0.00000 -0.00057 -0.00057 2.12370 R16 2.12807 -0.00003 0.00000 0.00028 0.00028 2.12835 R17 2.81295 0.00001 0.00000 -0.00302 -0.00302 2.80992 R18 2.66367 0.00003 0.00000 0.00051 0.00049 2.66416 R19 2.30614 0.00034 0.00000 0.00080 0.00080 2.30694 R20 2.66322 0.00068 0.00000 0.00576 0.00592 2.66914 R21 2.06402 0.00030 0.00000 0.00166 0.00173 2.06575 R22 2.81143 0.00003 0.00000 0.00324 0.00325 2.81467 R23 2.06295 0.00052 0.00000 0.00488 0.00498 2.06793 R24 2.66452 -0.00008 0.00000 -0.00185 -0.00185 2.66266 R25 2.30620 0.00026 0.00000 0.00090 0.00090 2.30710 A1 2.06397 -0.00029 0.00000 -0.00591 -0.00601 2.05796 A2 2.10271 0.00056 0.00000 0.01644 0.01648 2.11919 A3 2.10479 -0.00028 0.00000 -0.01082 -0.01078 2.09401 A4 2.10181 0.00015 0.00000 0.00445 0.00448 2.10629 A5 2.09074 -0.00002 0.00000 -0.00329 -0.00345 2.08729 A6 1.43655 0.00016 0.00000 0.04062 0.04046 1.47702 A7 2.02514 -0.00018 0.00000 -0.00847 -0.00854 2.01661 A8 1.42337 -0.00007 0.00000 -0.02478 -0.02458 1.39879 A9 2.19791 0.00010 0.00000 0.00314 0.00259 2.20050 A10 2.10311 -0.00002 0.00000 0.00261 0.00267 2.10578 A11 2.08726 -0.00003 0.00000 0.00621 0.00622 2.09348 A12 1.45207 0.00016 0.00000 -0.02694 -0.02715 1.42492 A13 2.02358 0.00000 0.00000 -0.00399 -0.00410 2.01947 A14 1.41241 -0.00007 0.00000 0.01761 0.01791 1.43032 A15 2.20287 0.00001 0.00000 -0.00051 -0.00068 2.20219 A16 2.06218 -0.00006 0.00000 -0.00087 -0.00107 2.06111 A17 2.10577 -0.00038 0.00000 -0.01377 -0.01370 2.09207 A18 2.10350 0.00044 0.00000 0.01369 0.01378 2.11727 A19 1.92485 -0.00005 0.00000 -0.00236 -0.00223 1.92263 A20 1.87140 -0.00006 0.00000 0.00316 0.00328 1.87468 A21 1.98121 0.00024 0.00000 0.00194 0.00152 1.98273 A22 1.85604 0.00003 0.00000 -0.00202 -0.00209 1.85395 A23 1.92088 -0.00013 0.00000 -0.00089 -0.00087 1.92001 A24 1.90450 -0.00005 0.00000 0.00005 0.00027 1.90477 A25 1.98265 0.00007 0.00000 -0.00338 -0.00386 1.97879 A26 1.92332 -0.00003 0.00000 0.00257 0.00273 1.92606 A27 1.87407 -0.00002 0.00000 -0.00249 -0.00237 1.87170 A28 1.91952 -0.00001 0.00000 0.00273 0.00275 1.92228 A29 1.90539 -0.00005 0.00000 -0.00150 -0.00124 1.90414 A30 1.85381 0.00003 0.00000 0.00226 0.00219 1.85600 A31 1.90289 0.00010 0.00000 0.00056 0.00056 1.90345 A32 2.35355 -0.00001 0.00000 0.00104 0.00104 2.35459 A33 2.02674 -0.00009 0.00000 -0.00159 -0.00159 2.02515 A34 1.86719 -0.00016 0.00000 0.00160 0.00155 1.86874 A35 2.10166 -0.00010 0.00000 0.00597 0.00576 2.10742 A36 2.19528 0.00031 0.00000 0.00303 0.00308 2.19836 A37 1.86817 -0.00007 0.00000 -0.00412 -0.00421 1.86396 A38 2.19486 0.00018 0.00000 0.00495 0.00496 2.19983 A39 2.10490 -0.00007 0.00000 -0.01195 -0.01208 2.09282 A40 1.90271 0.00006 0.00000 0.00205 0.00207 1.90477 A41 2.35409 0.00002 0.00000 -0.00137 -0.00138 2.35271 A42 2.02638 -0.00007 0.00000 -0.00068 -0.00069 2.02569 A43 1.88367 0.00007 0.00000 0.00000 0.00000 1.88367 A44 1.10830 0.00010 0.00000 0.00020 -0.00036 1.10795 A45 1.10680 0.00011 0.00000 0.00000 -0.00058 1.10622 D1 -2.94422 -0.00015 0.00000 -0.00939 -0.00936 -2.95359 D2 0.59319 0.00004 0.00000 0.01363 0.01370 0.60689 D3 -1.62736 -0.00017 0.00000 -0.01425 -0.01401 -1.64136 D4 0.03446 -0.00020 0.00000 -0.01247 -0.01256 0.02190 D5 -2.71131 -0.00001 0.00000 0.01055 0.01051 -2.70080 D6 1.35133 -0.00022 0.00000 -0.01733 -0.01720 1.33413 D7 -0.00376 0.00003 0.00000 0.00811 0.00807 0.00431 D8 2.97462 0.00005 0.00000 0.00284 0.00275 2.97737 D9 -2.98225 0.00000 0.00000 0.00855 0.00858 -2.97367 D10 -0.00386 0.00002 0.00000 0.00328 0.00326 -0.00060 D11 -0.55520 -0.00013 0.00000 -0.04546 -0.04555 -0.60075 D12 -2.71800 -0.00015 0.00000 -0.04855 -0.04844 -2.76644 D13 1.55333 -0.00016 0.00000 -0.05118 -0.05114 1.50219 D14 2.96542 -0.00002 0.00000 -0.02621 -0.02643 2.93898 D15 0.80262 -0.00004 0.00000 -0.02930 -0.02932 0.77329 D16 -1.20924 -0.00006 0.00000 -0.03193 -0.03202 -1.24127 D17 1.24195 0.00016 0.00000 0.01282 0.01249 1.25444 D18 -0.92085 0.00014 0.00000 0.00973 0.00960 -0.91125 D19 -2.93271 0.00012 0.00000 0.00710 0.00690 -2.92581 D20 1.94017 -0.00003 0.00000 -0.04195 -0.04177 1.89840 D21 -2.20574 0.00011 0.00000 -0.04164 -0.04193 -2.24767 D22 -0.17898 -0.00015 0.00000 -0.06982 -0.07004 -0.24902 D23 2.95084 0.00010 0.00000 -0.01096 -0.01116 2.93968 D24 -0.02776 0.00016 0.00000 -0.00303 -0.00307 -0.03083 D25 -0.59761 -0.00002 0.00000 0.00170 0.00162 -0.59598 D26 2.70697 0.00004 0.00000 0.00963 0.00972 2.71669 D27 1.63750 0.00008 0.00000 -0.01399 -0.01430 1.62319 D28 -1.34111 0.00014 0.00000 -0.00606 -0.00621 -1.34732 D29 2.74844 0.00010 0.00000 -0.03393 -0.03407 2.71438 D30 -1.52093 0.00009 0.00000 -0.03580 -0.03587 -1.55680 D31 0.58374 0.00014 0.00000 -0.03236 -0.03232 0.55142 D32 -0.78206 -0.00001 0.00000 -0.02047 -0.02050 -0.80256 D33 1.23175 -0.00003 0.00000 -0.02233 -0.02231 1.20945 D34 -2.94676 0.00002 0.00000 -0.01890 -0.01875 -2.96552 D35 0.92805 -0.00011 0.00000 0.00021 0.00041 0.92846 D36 2.94186 -0.00012 0.00000 -0.00165 -0.00140 2.94046 D37 -1.23666 -0.00007 0.00000 0.00178 0.00215 -1.23450 D38 -1.91978 -0.00013 0.00000 -0.04386 -0.04376 -1.96354 D39 2.22613 -0.00009 0.00000 -0.04945 -0.04915 2.17698 D40 0.20847 -0.00004 0.00000 -0.05732 -0.05713 0.15135 D41 -0.01898 0.00003 0.00000 0.05117 0.05117 0.03219 D42 2.14588 0.00004 0.00000 0.05418 0.05405 2.19994 D43 -2.10981 0.00004 0.00000 0.05758 0.05753 -2.05228 D44 -2.18584 0.00002 0.00000 0.05354 0.05365 -2.13219 D45 -0.02098 0.00003 0.00000 0.05654 0.05653 0.03555 D46 2.00651 0.00003 0.00000 0.05995 0.06001 2.06653 D47 2.06690 0.00008 0.00000 0.05646 0.05651 2.12341 D48 -2.05142 0.00009 0.00000 0.05947 0.05939 -1.99203 D49 -0.02393 0.00009 0.00000 0.06287 0.06287 0.03894 D50 -0.00553 -0.00002 0.00000 -0.01224 -0.01221 -0.01773 D51 -2.66971 -0.00020 0.00000 -0.03243 -0.03259 -2.70230 D52 3.13207 0.00007 0.00000 -0.00944 -0.00938 3.12270 D53 0.46789 -0.00011 0.00000 -0.02964 -0.02976 0.43813 D54 0.01403 -0.00001 0.00000 0.00432 0.00426 0.01828 D55 -3.12441 -0.00008 0.00000 0.00210 0.00202 -3.12239 D56 -0.00476 0.00005 0.00000 0.01471 0.01469 0.00992 D57 -2.64469 -0.00002 0.00000 0.04111 0.04107 -2.60362 D58 2.62655 0.00008 0.00000 0.03730 0.03735 2.66390 D59 -0.01338 0.00002 0.00000 0.06370 0.06373 0.05035 D60 -1.76517 -0.00020 0.00000 0.01471 0.01432 -1.75084 D61 1.94886 -0.00024 0.00000 -0.00936 -0.00993 1.93893 D62 0.01357 -0.00006 0.00000 -0.01260 -0.01261 0.00095 D63 -3.12620 -0.00004 0.00000 -0.00993 -0.01004 -3.13624 D64 2.68460 0.00009 0.00000 -0.03168 -0.03135 2.65324 D65 -0.45517 0.00011 0.00000 -0.02901 -0.02878 -0.48395 D66 -1.94582 0.00019 0.00000 -0.00583 -0.00543 -1.95125 D67 1.75931 0.00010 0.00000 0.02093 0.02116 1.78047 D68 -0.01700 0.00004 0.00000 0.00485 0.00493 -0.01207 D69 3.12315 0.00003 0.00000 0.00275 0.00290 3.12605 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.150681 0.001800 NO RMS Displacement 0.042094 0.001200 NO Predicted change in Energy=-7.978061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.914219 -1.296931 -0.237432 2 6 0 -1.630733 -1.545429 0.247749 3 6 0 -2.528168 1.009202 0.276126 4 6 0 -3.377171 0.023761 -0.219365 5 1 0 -3.488447 -2.073119 -0.762963 6 1 0 -4.314891 0.282304 -0.731902 7 1 0 -2.765685 2.076474 0.138730 8 1 0 -1.152233 -2.526753 0.095865 9 6 0 -1.594965 0.693699 1.392830 10 1 0 -0.716842 1.395392 1.373868 11 1 0 -2.140795 0.898741 2.356232 12 6 0 -1.109635 -0.747114 1.391905 13 1 0 0.013637 -0.777033 1.410009 14 1 0 -1.455372 -1.253052 2.336883 15 6 0 -0.071256 1.693289 -0.933572 16 6 0 -1.164962 0.807050 -1.412531 17 6 0 -0.668468 -0.515017 -1.387240 18 6 0 0.729218 -0.440230 -0.877955 19 8 0 1.050500 0.904516 -0.606342 20 1 0 -1.941078 1.188547 -2.081169 21 1 0 -0.960782 -1.325557 -2.061833 22 8 0 0.054861 2.896875 -0.773013 23 8 0 1.610734 -1.256636 -0.661353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394450 0.000000 3 C 2.393956 2.707829 0.000000 4 C 1.399599 2.393868 1.391910 0.000000 5 H 1.099268 2.179702 3.391540 2.169052 0.000000 6 H 2.168033 3.391907 2.176438 1.099480 2.496396 7 H 3.397561 3.797129 1.101981 2.171585 4.307501 8 H 2.174430 1.102283 3.798509 3.399242 2.530073 9 C 2.891504 2.515191 1.489106 2.494845 3.985976 10 H 3.830582 3.278989 2.152924 3.390740 4.927313 11 H 3.485147 3.268001 2.118749 2.987962 4.514144 12 C 2.492702 1.489276 2.518301 2.886548 3.472822 13 H 3.399514 2.155280 3.307128 3.846260 4.320444 14 H 2.959266 2.116770 3.242746 3.443540 3.796702 15 C 4.184312 3.783752 2.822722 3.771802 5.088431 16 C 2.977834 2.916784 2.179624 2.632691 3.757113 17 C 2.641372 2.158910 2.923785 2.998548 3.281720 18 C 3.797215 2.838669 3.747442 4.184670 4.524185 19 O 4.549886 3.731047 3.687353 4.530977 5.430735 20 H 3.244067 3.604831 2.435915 2.624006 3.843239 21 H 2.673046 2.414818 3.657027 3.324798 2.938538 22 O 5.166264 4.859758 3.366904 4.510006 6.103767 23 O 4.544946 3.378901 4.810758 5.168556 5.165135 6 7 8 9 10 6 H 0.000000 7 H 2.525289 0.000000 8 H 4.310268 4.877988 0.000000 9 C 3.475878 2.203501 3.499920 0.000000 10 H 4.314996 2.487407 4.148021 1.124203 0.000000 11 H 3.826651 2.587442 4.221436 1.126106 1.799817 12 C 3.980442 3.505081 2.201965 1.520358 2.178289 13 H 4.944303 4.181302 2.479465 2.179667 2.292234 14 H 4.466722 4.199350 2.595452 2.168079 2.913260 15 C 4.476605 2.925168 4.476271 2.955167 2.414499 16 C 3.265068 2.565183 3.659189 2.840387 2.882877 17 C 3.789669 3.666433 2.545724 3.169887 3.357935 18 C 5.097689 4.425132 2.973510 3.441524 3.245198 19 O 5.402808 4.061020 4.137479 3.322592 2.699202 20 H 2.876941 2.529099 4.377809 3.526094 3.671352 21 H 3.950188 4.435534 2.476931 4.051454 4.389432 22 O 5.092387 3.075680 5.623856 3.502396 2.731131 23 O 6.122609 5.559028 3.133777 4.277847 4.073449 11 12 13 14 15 11 H 0.000000 12 C 2.168422 0.000000 13 H 2.888794 1.123816 0.000000 14 H 2.258405 1.126274 1.801021 0.000000 15 C 3.967002 3.527270 3.406181 4.614388 0.000000 16 C 3.894127 3.206766 3.444582 4.287944 1.486947 17 C 4.263806 2.823499 2.891111 3.877242 2.332186 18 C 4.526564 2.937316 2.420800 3.970932 2.279420 19 O 4.354450 3.374471 2.822829 4.426858 1.409815 20 H 4.451337 4.062059 4.457886 5.071145 2.251217 21 H 5.085197 3.505005 3.647473 4.427029 3.343300 22 O 4.313422 4.395631 4.273744 5.401310 1.220780 23 O 5.274982 3.446141 2.659188 4.288408 3.406647 16 17 18 19 20 16 C 0.000000 17 C 1.412448 0.000000 18 C 2.330106 1.489460 0.000000 19 O 2.359600 2.362145 1.409020 0.000000 20 H 1.093149 2.236785 3.351287 3.347437 0.000000 21 H 2.238592 1.094302 2.245322 3.337204 2.698532 22 O 2.502862 3.541396 3.406176 2.233511 2.934864 23 O 3.539428 2.504330 1.220862 2.233263 4.539842 21 22 23 21 H 0.000000 22 O 4.530068 0.000000 23 O 2.928957 4.436762 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326790 0.622612 -0.693188 2 6 0 1.407885 1.336454 0.075274 3 6 0 1.334859 -1.367830 0.192948 4 6 0 2.289127 -0.775000 -0.628841 5 1 0 2.954842 1.121120 -1.445138 6 1 0 2.888030 -1.371802 -1.331691 7 1 0 1.138402 -2.450624 0.135289 8 1 0 1.275646 2.421118 -0.069794 9 6 0 0.934965 -0.705650 1.465362 10 1 0 -0.096578 -1.035944 1.766454 11 1 0 1.630851 -1.074357 2.270292 12 6 0 0.999113 0.812270 1.407970 13 1 0 0.012186 1.253142 1.715492 14 1 0 1.756602 1.177700 2.157079 15 6 0 -1.445174 -1.129535 -0.234130 16 6 0 -0.301972 -0.718448 -1.091515 17 6 0 -0.281189 0.693775 -1.105778 18 6 0 -1.406665 1.149541 -0.243182 19 8 0 -2.078989 0.023558 0.272065 20 1 0 0.064945 -1.373844 -1.885745 21 1 0 0.063868 1.324309 -1.930921 22 8 0 -1.926790 -2.198550 0.105807 23 8 0 -1.848624 2.237498 0.090774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211798 0.8798779 0.6748165 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5277733200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.016152 0.000225 0.012342 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) = -0.503010278796E-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 -0.001067093 0.002997591 0.000271939 2 6 0.000590898 -0.001344959 -0.000451566 3 6 0.000844767 0.001685177 -0.000372445 4 6 -0.000287648 -0.004405647 -0.000797827 5 1 0.000812385 -0.000494356 0.000095035 6 1 0.000154221 0.000853680 0.000167826 7 1 -0.000362500 0.000233961 -0.000064408 8 1 -0.000441650 -0.000346838 -0.000218498 9 6 0.000221327 0.001112494 0.000554541 10 1 0.000039463 0.000098578 0.000037630 11 1 -0.000160334 0.000083229 -0.000001543 12 6 -0.000103936 -0.000329586 0.000484631 13 1 0.000018231 0.000021379 -0.000063336 14 1 0.000173170 -0.000131871 0.000100791 15 6 -0.000136704 0.000408130 0.000274482 16 6 0.000015324 -0.002158566 0.000195081 17 6 -0.000381336 0.001558804 -0.000999096 18 6 0.000382271 -0.000545577 -0.000035166 19 8 -0.000033370 -0.000023815 0.000000262 20 1 0.000742619 -0.000037855 0.000318957 21 1 -0.000385063 0.000837822 0.000748697 22 8 -0.000175110 -0.000395210 -0.000081695 23 8 -0.000459934 0.000323434 -0.000164290 ------------------------------------------------------------------- Cartesian Forces: Max 0.004405647 RMS 0.000870328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002046275 RMS 0.000399947 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 14 15 16 24 26 27 28 29 30 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 --- -0.17113 0.00237 0.00520 0.00883 0.00981 Eigenvalues --- 0.01126 0.01334 0.01503 0.01697 0.01907 Eigenvalues --- 0.01975 0.02398 0.03472 0.03539 0.03603 Eigenvalues --- 0.03688 0.03825 0.04230 0.04655 0.04762 Eigenvalues --- 0.04839 0.04949 0.05175 0.05702 0.06221 Eigenvalues --- 0.06930 0.07124 0.07407 0.07536 0.08343 Eigenvalues --- 0.09442 0.09946 0.10901 0.11753 0.13724 Eigenvalues --- 0.14313 0.15375 0.18965 0.22065 0.28240 Eigenvalues --- 0.28972 0.30404 0.31828 0.32079 0.32178 Eigenvalues --- 0.32189 0.32382 0.32932 0.35064 0.35196 Eigenvalues --- 0.36259 0.36579 0.37852 0.40600 0.40966 Eigenvalues --- 0.46150 0.49916 0.52395 0.55450 0.59520 Eigenvalues --- 0.75215 0.96688 1.14287 Eigenvectors required to have negative eigenvalues: R6 A44 A45 R10 D61 1 -0.32417 -0.32300 -0.30453 -0.28930 0.22650 R2 D66 R20 R1 R7 1 -0.22507 -0.21869 0.21803 0.18270 0.18235 RFO step: Lambda0=1.954893659D-06 Lambda=-2.34312444D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02962414 RMS(Int)= 0.00033345 Iteration 2 RMS(Cart)= 0.00048640 RMS(Int)= 0.00009638 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63513 -0.00016 0.00000 0.00007 0.00004 2.63517 R2 2.64486 -0.00205 0.00000 -0.00505 -0.00512 2.63974 R3 2.07731 -0.00012 0.00000 0.00049 0.00049 2.07781 R4 2.08301 0.00015 0.00000 -0.00004 -0.00004 2.08297 R5 2.81432 0.00084 0.00000 0.00101 0.00099 2.81531 R6 4.56335 0.00000 0.00000 0.01423 0.01424 4.57759 R7 2.63033 0.00162 0.00000 0.00492 0.00489 2.63521 R8 2.08244 0.00031 0.00000 0.00055 0.00055 2.08299 R9 2.81400 0.00054 0.00000 0.00136 0.00135 2.81535 R10 4.60321 -0.00036 0.00000 -0.02569 -0.02570 4.57752 R11 2.07772 -0.00001 0.00000 0.00007 0.00007 2.07779 R12 2.12444 0.00009 0.00000 -0.00036 -0.00036 2.12408 R13 2.12803 0.00009 0.00000 0.00007 0.00007 2.12810 R14 2.87306 0.00120 0.00000 0.00334 0.00330 2.87636 R15 2.12370 0.00002 0.00000 0.00032 0.00032 2.12403 R16 2.12835 0.00009 0.00000 -0.00022 -0.00022 2.12813 R17 2.80992 -0.00020 0.00000 0.00238 0.00238 2.81231 R18 2.66416 0.00000 0.00000 -0.00036 -0.00037 2.66379 R19 2.30694 -0.00042 0.00000 -0.00014 -0.00014 2.30680 R20 2.66914 -0.00186 0.00000 -0.00418 -0.00406 2.66508 R21 2.06575 -0.00046 0.00000 -0.00089 -0.00082 2.06493 R22 2.81467 -0.00015 0.00000 -0.00230 -0.00229 2.81238 R23 2.06793 -0.00080 0.00000 -0.00304 -0.00298 2.06495 R24 2.66266 0.00002 0.00000 0.00112 0.00111 2.66377 R25 2.30710 -0.00058 0.00000 -0.00028 -0.00028 2.30681 A1 2.05796 0.00057 0.00000 0.00334 0.00326 2.06122 A2 2.11919 -0.00125 0.00000 -0.01117 -0.01113 2.10805 A3 2.09401 0.00065 0.00000 0.00713 0.00715 2.10117 A4 2.10629 -0.00041 0.00000 -0.00385 -0.00382 2.10247 A5 2.08729 0.00003 0.00000 0.00162 0.00165 2.08895 A6 1.47702 -0.00031 0.00000 -0.02764 -0.02774 1.44927 A7 2.01661 0.00039 0.00000 0.00544 0.00534 2.02195 A8 1.39879 0.00013 0.00000 0.01811 0.01820 1.41699 A9 2.20050 -0.00001 0.00000 0.00217 0.00188 2.20238 A10 2.10578 -0.00002 0.00000 -0.00383 -0.00385 2.10193 A11 2.09348 -0.00002 0.00000 -0.00411 -0.00406 2.08941 A12 1.42492 -0.00014 0.00000 0.02417 0.02406 1.44898 A13 2.01947 0.00004 0.00000 0.00281 0.00271 2.02218 A14 1.43032 0.00013 0.00000 -0.01302 -0.01281 1.41751 A15 2.20219 -0.00001 0.00000 -0.00051 -0.00068 2.20151 A16 2.06111 0.00005 0.00000 0.00037 0.00029 2.06140 A17 2.09207 0.00086 0.00000 0.00916 0.00919 2.10126 A18 2.11727 -0.00093 0.00000 -0.00953 -0.00949 2.10778 A19 1.92263 0.00009 0.00000 0.00143 0.00148 1.92411 A20 1.87468 0.00009 0.00000 -0.00152 -0.00146 1.87322 A21 1.98273 -0.00048 0.00000 -0.00149 -0.00167 1.98107 A22 1.85395 -0.00008 0.00000 0.00112 0.00109 1.85504 A23 1.92001 0.00022 0.00000 0.00024 0.00024 1.92024 A24 1.90477 0.00018 0.00000 0.00035 0.00045 1.90523 A25 1.97879 -0.00017 0.00000 0.00260 0.00240 1.98119 A26 1.92606 0.00009 0.00000 -0.00194 -0.00186 1.92420 A27 1.87170 -0.00001 0.00000 0.00121 0.00125 1.87295 A28 1.92228 -0.00002 0.00000 -0.00202 -0.00203 1.92024 A29 1.90414 0.00019 0.00000 0.00084 0.00097 1.90511 A30 1.85600 -0.00007 0.00000 -0.00076 -0.00079 1.85521 A31 1.90345 -0.00017 0.00000 -0.00002 -0.00002 1.90343 A32 2.35459 -0.00007 0.00000 -0.00116 -0.00117 2.35342 A33 2.02515 0.00024 0.00000 0.00118 0.00118 2.02633 A34 1.86874 0.00034 0.00000 -0.00155 -0.00157 1.86717 A35 2.10742 0.00004 0.00000 -0.00681 -0.00693 2.10049 A36 2.19836 -0.00043 0.00000 0.00130 0.00136 2.19972 A37 1.86396 0.00023 0.00000 0.00326 0.00320 1.86716 A38 2.19983 -0.00011 0.00000 -0.00039 -0.00041 2.19942 A39 2.09282 -0.00007 0.00000 0.00799 0.00785 2.10067 A40 1.90477 -0.00013 0.00000 -0.00138 -0.00136 1.90342 A41 2.35271 -0.00004 0.00000 0.00069 0.00067 2.35339 A42 2.02569 0.00017 0.00000 0.00070 0.00069 2.02638 A43 1.88367 -0.00028 0.00000 -0.00021 -0.00021 1.88346 A44 1.10795 0.00017 0.00000 0.00275 0.00245 1.11040 A45 1.10622 0.00012 0.00000 0.00433 0.00400 1.11022 D1 -2.95359 0.00024 0.00000 0.00318 0.00323 -2.95035 D2 0.60689 0.00010 0.00000 -0.00685 -0.00679 0.60011 D3 -1.64136 0.00030 0.00000 0.00806 0.00821 -1.63315 D4 0.02190 0.00006 0.00000 -0.00085 -0.00086 0.02104 D5 -2.70080 -0.00007 0.00000 -0.01089 -0.01088 -2.71168 D6 1.33413 0.00013 0.00000 0.00403 0.00412 1.33825 D7 0.00431 -0.00003 0.00000 -0.00338 -0.00340 0.00091 D8 2.97737 -0.00032 0.00000 -0.00434 -0.00444 2.97293 D9 -2.97367 0.00033 0.00000 0.00239 0.00248 -2.97118 D10 -0.00060 0.00004 0.00000 0.00144 0.00144 0.00083 D11 -0.60075 0.00005 0.00000 0.02459 0.02454 -0.57621 D12 -2.76644 0.00013 0.00000 0.02682 0.02688 -2.73956 D13 1.50219 0.00017 0.00000 0.02806 0.02809 1.53028 D14 2.93898 0.00010 0.00000 0.01716 0.01705 2.95603 D15 0.77329 0.00018 0.00000 0.01939 0.01940 0.79269 D16 -1.24127 0.00022 0.00000 0.02063 0.02060 -1.22066 D17 1.25444 -0.00039 0.00000 -0.01297 -0.01319 1.24124 D18 -0.91125 -0.00030 0.00000 -0.01074 -0.01085 -0.92210 D19 -2.92581 -0.00026 0.00000 -0.00950 -0.00964 -2.93545 D20 1.89840 0.00014 0.00000 0.03046 0.03049 1.92889 D21 -2.24767 -0.00024 0.00000 0.02978 0.02959 -2.21808 D22 -0.24902 0.00034 0.00000 0.04993 0.04984 -0.19918 D23 2.93968 -0.00017 0.00000 0.01027 0.01013 2.94982 D24 -0.03083 -0.00006 0.00000 0.00933 0.00929 -0.02154 D25 -0.59598 -0.00014 0.00000 -0.00412 -0.00416 -0.60014 D26 2.71669 -0.00004 0.00000 -0.00505 -0.00501 2.71168 D27 1.62319 -0.00024 0.00000 0.00902 0.00884 1.63203 D28 -1.34732 -0.00014 0.00000 0.00809 0.00799 -1.33933 D29 2.71438 -0.00011 0.00000 0.02128 0.02121 2.73559 D30 -1.55680 -0.00010 0.00000 0.02251 0.02247 -1.53433 D31 0.55142 -0.00011 0.00000 0.02095 0.02099 0.57240 D32 -0.80256 -0.00010 0.00000 0.00622 0.00620 -0.79635 D33 1.20945 -0.00009 0.00000 0.00745 0.00745 1.21690 D34 -2.96552 -0.00010 0.00000 0.00589 0.00597 -2.95954 D35 0.92846 0.00011 0.00000 -0.00975 -0.00964 0.91882 D36 2.94046 0.00012 0.00000 -0.00852 -0.00839 2.93207 D37 -1.23450 0.00011 0.00000 -0.01007 -0.00987 -1.24437 D38 -1.96354 0.00041 0.00000 0.03393 0.03392 -1.92962 D39 2.17698 0.00043 0.00000 0.04082 0.04098 2.21796 D40 0.15135 0.00028 0.00000 0.04709 0.04720 0.19854 D41 0.03219 -0.00006 0.00000 -0.02953 -0.02955 0.00264 D42 2.19994 -0.00008 0.00000 -0.03172 -0.03180 2.16814 D43 -2.05228 -0.00007 0.00000 -0.03330 -0.03334 -2.08562 D44 -2.13219 0.00001 0.00000 -0.03050 -0.03045 -2.16264 D45 0.03555 -0.00002 0.00000 -0.03270 -0.03270 0.00285 D46 2.06653 0.00000 0.00000 -0.03428 -0.03425 2.03228 D47 2.12341 -0.00013 0.00000 -0.03219 -0.03216 2.09125 D48 -1.99203 -0.00015 0.00000 -0.03438 -0.03442 -2.02645 D49 0.03894 -0.00013 0.00000 -0.03596 -0.03596 0.00298 D50 -0.01773 0.00006 0.00000 0.00734 0.00736 -0.01037 D51 -2.70230 0.00029 0.00000 0.02048 0.02035 -2.68196 D52 3.12270 -0.00006 0.00000 0.00545 0.00550 3.12820 D53 0.43813 0.00016 0.00000 0.01859 0.01849 0.45662 D54 0.01828 -0.00001 0.00000 -0.00219 -0.00222 0.01606 D55 -3.12239 0.00009 0.00000 -0.00069 -0.00076 -3.12315 D56 0.00992 -0.00009 0.00000 -0.00916 -0.00917 0.00076 D57 -2.60362 -0.00018 0.00000 -0.03257 -0.03259 -2.63621 D58 2.66390 -0.00015 0.00000 -0.02598 -0.02598 2.63792 D59 0.05035 -0.00024 0.00000 -0.04939 -0.04940 0.00095 D60 -1.75084 0.00032 0.00000 -0.01152 -0.01170 -1.76255 D61 1.93893 0.00034 0.00000 0.00567 0.00538 1.94431 D62 0.00095 0.00009 0.00000 0.00815 0.00814 0.00909 D63 -3.13624 0.00001 0.00000 0.00660 0.00654 -3.12970 D64 2.65324 0.00015 0.00000 0.02692 0.02709 2.68033 D65 -0.48395 0.00007 0.00000 0.02537 0.02549 -0.45847 D66 -1.95125 -0.00011 0.00000 0.00638 0.00663 -1.94462 D67 1.78047 -0.00029 0.00000 -0.01808 -0.01794 1.76253 D68 -0.01207 -0.00005 0.00000 -0.00356 -0.00352 -0.01558 D69 3.12605 0.00002 0.00000 -0.00233 -0.00225 3.12380 Item Value Threshold Converged? Maximum Force 0.002046 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.109485 0.001800 NO RMS Displacement 0.029607 0.001200 NO Predicted change in Energy=-1.203800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903994 -1.305479 -0.230490 2 6 0 -1.620308 -1.541855 0.260254 3 6 0 -2.539185 1.008361 0.264026 4 6 0 -3.377687 0.008638 -0.227999 5 1 0 -3.461612 -2.096723 -0.751984 6 1 0 -4.312914 0.263822 -0.746815 7 1 0 -2.793926 2.071208 0.120961 8 1 0 -1.137951 -2.522155 0.114231 9 6 0 -1.615594 0.707801 1.393718 10 1 0 -0.751690 1.426878 1.391632 11 1 0 -2.181415 0.896701 2.348893 12 6 0 -1.101238 -0.724760 1.392695 13 1 0 0.022735 -0.730083 1.393102 14 1 0 -1.419983 -1.232498 2.346024 15 6 0 -0.050323 1.678429 -0.905566 16 6 0 -1.158806 0.817037 -1.399561 17 6 0 -0.680253 -0.509586 -1.400956 18 6 0 0.722881 -0.465997 -0.906793 19 8 0 1.063730 0.868331 -0.606146 20 1 0 -1.920375 1.226384 -2.067745 21 1 0 -1.005186 -1.309180 -2.071118 22 8 0 0.090673 2.876296 -0.717549 23 8 0 1.595671 -1.298593 -0.719290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394472 0.000000 3 C 2.394053 2.710710 0.000000 4 C 1.396888 2.393908 1.394495 0.000000 5 H 1.099527 2.173224 3.394804 2.171210 0.000000 6 H 2.171257 3.394817 2.173074 1.099518 2.509366 7 H 3.396712 3.801448 1.102273 2.171807 4.310393 8 H 2.172105 1.102261 3.801373 3.396830 2.516092 9 C 2.889866 2.519071 1.489819 2.494747 3.984618 10 H 3.837899 3.293613 2.154481 3.395654 4.935031 11 H 3.467699 3.259419 2.118286 2.976591 4.496102 12 C 2.494372 1.489799 2.518986 2.889072 3.471786 13 H 3.396008 2.154509 3.295517 3.838820 4.313904 14 H 2.974230 2.118082 3.257112 3.463902 3.809566 15 C 4.183644 3.767521 2.830437 3.783999 5.090408 16 C 2.986215 2.921017 2.170155 2.636190 3.769916 17 C 2.635993 2.170000 2.920951 2.986726 3.267434 18 C 3.783694 2.830195 3.766381 4.183383 4.493686 19 O 4.539758 3.709947 3.709152 4.539631 5.412165 20 H 3.279229 3.629431 2.422317 2.644112 3.892259 21 H 2.644503 2.422356 3.630020 3.280624 2.897303 22 O 5.166479 4.837729 3.371769 4.526880 6.111533 23 O 4.526141 3.370639 4.835905 5.165705 5.119979 6 7 8 9 10 6 H 0.000000 7 H 2.515353 0.000000 8 H 4.310854 4.882754 0.000000 9 C 3.471964 2.206186 3.506829 0.000000 10 H 4.313695 2.490079 4.168431 1.124013 0.000000 11 H 3.811460 2.591972 4.215580 1.126142 1.800431 12 C 3.983674 3.507126 2.206003 1.522102 2.179846 13 H 4.936086 4.171229 2.488820 2.179824 2.291772 14 H 4.491512 4.213443 2.593002 2.170233 2.903405 15 C 4.493996 2.955570 4.457334 2.945997 2.415018 16 C 3.268106 2.560966 3.666361 2.832490 2.885898 17 C 3.771244 3.666653 2.560412 3.188589 3.399050 18 C 5.090919 4.456637 2.955161 3.484052 3.322663 19 O 5.412348 4.105741 4.106305 3.347239 2.756600 20 H 2.897521 2.503449 4.407352 3.513339 3.656954 21 H 3.894763 4.408154 2.502935 4.055354 4.420510 22 O 5.120298 3.110012 5.598630 3.474359 2.694260 23 O 6.111732 5.597333 3.108786 4.336202 4.170646 11 12 13 14 15 11 H 0.000000 12 C 2.170307 0.000000 13 H 2.901421 1.123986 0.000000 14 H 2.261256 1.126158 1.800533 0.000000 15 C 3.967891 3.487369 3.330186 4.574090 0.000000 16 C 3.886256 3.190164 3.404201 4.277642 1.488208 17 C 4.276973 2.833375 2.889562 3.887115 2.330157 18 C 4.570708 2.946526 2.418566 3.969913 2.279562 19 O 4.389081 3.349686 2.763257 4.392906 1.409618 20 H 4.436612 4.056180 4.425031 5.077190 2.247688 21 H 5.077984 3.514082 3.659616 4.437238 3.346054 22 O 4.299332 4.340667 4.179167 5.343197 1.220704 23 O 5.338487 3.473195 2.694352 4.300545 3.406854 16 17 18 19 20 16 C 0.000000 17 C 1.410299 0.000000 18 C 2.330181 1.488248 0.000000 19 O 2.360467 2.360478 1.409609 0.000000 20 H 1.092713 2.235196 3.346455 3.342058 0.000000 21 H 2.235036 1.092725 2.247849 3.341872 2.695675 22 O 2.503375 3.539148 3.406820 2.234094 2.930794 23 O 3.539181 2.503404 1.220712 2.234127 4.533918 21 22 23 21 H 0.000000 22 O 4.533350 0.000000 23 O 2.931212 4.437874 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308358 0.695943 -0.664660 2 6 0 1.372720 1.354528 0.132458 3 6 0 1.370160 -1.356179 0.135382 4 6 0 2.307377 -0.700944 -0.662683 5 1 0 2.916386 1.250683 -1.393718 6 1 0 2.915193 -1.258679 -1.389616 7 1 0 1.211731 -2.442213 0.033222 8 1 0 1.215528 2.440537 0.028270 9 6 0 0.964935 -0.760119 1.439247 10 1 0 -0.047194 -1.142488 1.743870 11 1 0 1.689854 -1.130811 2.217242 12 6 0 0.968325 0.761979 1.438158 13 1 0 -0.041195 1.149276 1.745104 14 1 0 1.697243 1.130429 2.213500 15 6 0 -1.427115 -1.139033 -0.238077 16 6 0 -0.292582 -0.705707 -1.098209 17 6 0 -0.291584 0.704591 -1.099036 18 6 0 -1.424883 1.140528 -0.238528 19 8 0 -2.078827 0.001494 0.273287 20 1 0 0.065405 -1.349254 -1.905497 21 1 0 0.066628 1.346421 -1.907607 22 8 0 -1.889487 -2.217647 0.097960 23 8 0 -1.884666 2.220224 0.097616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202997 0.8801568 0.6748963 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5076677137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.011609 -0.000136 -0.008242 Ang= -1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504186434562E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013777 0.000282788 -0.000090195 2 6 0.000027784 -0.000022512 0.000015884 3 6 -0.000013600 0.000000640 0.000027136 4 6 0.000193567 -0.000193700 -0.000092055 5 1 0.000008380 0.000002284 0.000074661 6 1 0.000006084 -0.000006299 0.000049106 7 1 0.000073707 0.000012900 -0.000011549 8 1 0.000030900 0.000018919 -0.000030813 9 6 -0.000045408 -0.000026993 -0.000039210 10 1 -0.000010371 0.000011819 0.000014334 11 1 -0.000004433 -0.000005744 0.000001261 12 6 -0.000025363 0.000023317 -0.000011824 13 1 0.000012245 -0.000006604 -0.000023712 14 1 0.000010917 -0.000004572 0.000005867 15 6 0.000027965 0.000315820 0.000105876 16 6 -0.000108257 -0.000017502 -0.000010138 17 6 -0.000112272 -0.000040236 0.000021763 18 6 0.000213737 -0.000232457 0.000100665 19 8 -0.000022342 -0.000022082 0.000000616 20 1 0.000068902 -0.000121758 -0.000011906 21 1 -0.000017496 0.000118171 0.000017842 22 8 -0.000032295 -0.000366573 -0.000052393 23 8 -0.000268574 0.000280376 -0.000061218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366573 RMS 0.000105898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392662 RMS 0.000071461 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 16 24 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17389 0.00186 0.00568 0.00801 0.00961 Eigenvalues --- 0.01099 0.01338 0.01496 0.01626 0.01894 Eigenvalues --- 0.01975 0.02389 0.03468 0.03517 0.03607 Eigenvalues --- 0.03692 0.03826 0.04221 0.04631 0.04744 Eigenvalues --- 0.04856 0.04914 0.05192 0.05699 0.06185 Eigenvalues --- 0.06939 0.07124 0.07414 0.07556 0.08371 Eigenvalues --- 0.09465 0.09955 0.10917 0.11753 0.13712 Eigenvalues --- 0.14322 0.15386 0.19271 0.22071 0.28272 Eigenvalues --- 0.28975 0.30413 0.31833 0.32081 0.32179 Eigenvalues --- 0.32191 0.32387 0.32931 0.35074 0.35210 Eigenvalues --- 0.36273 0.36614 0.37864 0.40578 0.41077 Eigenvalues --- 0.46333 0.49959 0.52504 0.55462 0.59722 Eigenvalues --- 0.75239 0.96725 1.14379 Eigenvectors required to have negative eigenvalues: A44 R6 A45 R10 D61 1 -0.32547 -0.32032 -0.30537 -0.28439 0.23022 R2 D66 R20 D58 D57 1 -0.22631 -0.21675 0.21624 -0.18834 0.17813 RFO step: Lambda0=6.256232421D-07 Lambda=-3.95324778D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191356 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63517 -0.00007 0.00000 -0.00042 -0.00042 2.63475 R2 2.63974 -0.00027 0.00000 -0.00021 -0.00021 2.63953 R3 2.07781 -0.00004 0.00000 -0.00009 -0.00009 2.07771 R4 2.08297 0.00000 0.00000 -0.00005 -0.00005 2.08292 R5 2.81531 -0.00004 0.00000 -0.00020 -0.00020 2.81511 R6 4.57759 -0.00010 0.00000 0.00266 0.00266 4.58025 R7 2.63521 -0.00008 0.00000 -0.00047 -0.00047 2.63474 R8 2.08299 0.00000 0.00000 -0.00010 -0.00010 2.08289 R9 2.81535 -0.00006 0.00000 -0.00015 -0.00015 2.81520 R10 4.57752 -0.00008 0.00000 0.00373 0.00373 4.58125 R11 2.07779 -0.00003 0.00000 -0.00006 -0.00006 2.07773 R12 2.12408 0.00000 0.00000 -0.00001 -0.00001 2.12407 R13 2.12810 0.00000 0.00000 0.00007 0.00007 2.12817 R14 2.87636 -0.00005 0.00000 -0.00017 -0.00017 2.87619 R15 2.12403 0.00001 0.00000 0.00007 0.00007 2.12409 R16 2.12813 0.00000 0.00000 0.00004 0.00004 2.12817 R17 2.81231 -0.00002 0.00000 0.00010 0.00010 2.81240 R18 2.66379 -0.00004 0.00000 -0.00001 -0.00001 2.66378 R19 2.30680 -0.00037 0.00000 -0.00054 -0.00054 2.30626 R20 2.66508 -0.00007 0.00000 -0.00057 -0.00057 2.66451 R21 2.06493 -0.00010 0.00000 -0.00034 -0.00034 2.06459 R22 2.81238 -0.00003 0.00000 -0.00017 -0.00017 2.81221 R23 2.06495 -0.00009 0.00000 -0.00039 -0.00039 2.06456 R24 2.66377 -0.00005 0.00000 0.00012 0.00012 2.66389 R25 2.30681 -0.00039 0.00000 -0.00054 -0.00054 2.30628 A1 2.06122 0.00002 0.00000 0.00039 0.00039 2.06161 A2 2.10805 -0.00003 0.00000 0.00009 0.00009 2.10815 A3 2.10117 0.00001 0.00000 -0.00023 -0.00023 2.10094 A4 2.10247 0.00001 0.00000 0.00081 0.00081 2.10327 A5 2.08895 0.00002 0.00000 0.00035 0.00035 2.08930 A6 1.44927 -0.00005 0.00000 -0.00247 -0.00247 1.44681 A7 2.02195 -0.00002 0.00000 -0.00007 -0.00007 2.02188 A8 1.41699 0.00001 0.00000 0.00033 0.00033 1.41732 A9 2.20238 0.00003 0.00000 -0.00016 -0.00016 2.20222 A10 2.10193 0.00003 0.00000 0.00148 0.00148 2.10341 A11 2.08941 0.00002 0.00000 -0.00043 -0.00043 2.08898 A12 1.44898 -0.00005 0.00000 -0.00154 -0.00154 1.44745 A13 2.02218 -0.00004 0.00000 -0.00038 -0.00038 2.02180 A14 1.41751 0.00002 0.00000 -0.00039 -0.00038 1.41713 A15 2.20151 0.00003 0.00000 0.00097 0.00097 2.20247 A16 2.06140 0.00002 0.00000 0.00034 0.00034 2.06173 A17 2.10126 -0.00001 0.00000 -0.00026 -0.00026 2.10100 A18 2.10778 -0.00001 0.00000 0.00015 0.00015 2.10794 A19 1.92411 0.00000 0.00000 0.00009 0.00009 1.92420 A20 1.87322 0.00001 0.00000 -0.00030 -0.00030 1.87292 A21 1.98107 -0.00003 0.00000 0.00039 0.00039 1.98145 A22 1.85504 -0.00001 0.00000 -0.00007 -0.00007 1.85497 A23 1.92024 0.00001 0.00000 0.00003 0.00003 1.92028 A24 1.90523 0.00001 0.00000 -0.00017 -0.00017 1.90505 A25 1.98119 -0.00004 0.00000 0.00015 0.00015 1.98134 A26 1.92420 0.00000 0.00000 -0.00007 -0.00007 1.92413 A27 1.87295 0.00001 0.00000 0.00002 0.00002 1.87297 A28 1.92024 0.00002 0.00000 0.00022 0.00022 1.92046 A29 1.90511 0.00002 0.00000 -0.00013 -0.00013 1.90498 A30 1.85521 0.00000 0.00000 -0.00022 -0.00022 1.85499 A31 1.90343 0.00000 0.00000 -0.00015 -0.00015 1.90328 A32 2.35342 0.00001 0.00000 0.00014 0.00014 2.35356 A33 2.02633 -0.00002 0.00000 0.00001 0.00001 2.02634 A34 1.86717 0.00000 0.00000 0.00002 0.00002 1.86719 A35 2.10049 0.00009 0.00000 0.00132 0.00131 2.10180 A36 2.19972 -0.00009 0.00000 -0.00148 -0.00148 2.19824 A37 1.86716 0.00000 0.00000 0.00028 0.00028 1.86743 A38 2.19942 -0.00009 0.00000 -0.00103 -0.00103 2.19839 A39 2.10067 0.00008 0.00000 0.00165 0.00165 2.10232 A40 1.90342 0.00001 0.00000 -0.00023 -0.00023 1.90318 A41 2.35339 0.00001 0.00000 0.00040 0.00040 2.35379 A42 2.02638 -0.00003 0.00000 -0.00017 -0.00017 2.02621 A43 1.88346 -0.00001 0.00000 0.00008 0.00008 1.88354 A44 1.11040 -0.00022 0.00000 -0.00134 -0.00134 1.10906 A45 1.11022 -0.00022 0.00000 -0.00010 -0.00010 1.11012 D1 -2.95035 0.00003 0.00000 0.00192 0.00192 -2.94844 D2 0.60011 0.00001 0.00000 -0.00113 -0.00113 0.59898 D3 -1.63315 0.00000 0.00000 0.00050 0.00050 -1.63265 D4 0.02104 0.00005 0.00000 0.00360 0.00360 0.02464 D5 -2.71168 0.00002 0.00000 0.00055 0.00055 -2.71113 D6 1.33825 0.00002 0.00000 0.00218 0.00218 1.34043 D7 0.00091 -0.00001 0.00000 -0.00115 -0.00115 -0.00024 D8 2.97293 0.00001 0.00000 0.00042 0.00042 2.97334 D9 -2.97118 -0.00002 0.00000 -0.00286 -0.00286 -2.97404 D10 0.00083 0.00000 0.00000 -0.00129 -0.00129 -0.00045 D11 -0.57621 0.00002 0.00000 0.00364 0.00364 -0.57257 D12 -2.73956 0.00003 0.00000 0.00330 0.00330 -2.73626 D13 1.53028 0.00002 0.00000 0.00359 0.00359 1.53386 D14 2.95603 -0.00001 0.00000 0.00054 0.00054 2.95657 D15 0.79269 0.00000 0.00000 0.00020 0.00020 0.79289 D16 -1.22066 0.00000 0.00000 0.00048 0.00048 -1.22018 D17 1.24124 -0.00002 0.00000 0.00024 0.00024 1.24148 D18 -0.92210 -0.00002 0.00000 -0.00010 -0.00010 -0.92221 D19 -2.93545 -0.00002 0.00000 0.00018 0.00018 -2.93527 D20 1.92889 -0.00002 0.00000 0.00108 0.00108 1.92997 D21 -2.21808 0.00000 0.00000 0.00249 0.00249 -2.21559 D22 -0.19918 -0.00001 0.00000 0.00262 0.00262 -0.19656 D23 2.94982 -0.00002 0.00000 -0.00062 -0.00062 2.94919 D24 -0.02154 -0.00004 0.00000 -0.00216 -0.00216 -0.02370 D25 -0.60014 0.00000 0.00000 0.00117 0.00117 -0.59898 D26 2.71168 -0.00002 0.00000 -0.00037 -0.00037 2.71132 D27 1.63203 0.00001 0.00000 0.00123 0.00123 1.63326 D28 -1.33933 -0.00001 0.00000 -0.00031 -0.00030 -1.33963 D29 2.73559 -0.00001 0.00000 0.00176 0.00176 2.73736 D30 -1.53433 -0.00002 0.00000 0.00156 0.00156 -1.53278 D31 0.57240 -0.00001 0.00000 0.00137 0.00137 0.57377 D32 -0.79635 0.00002 0.00000 0.00390 0.00390 -0.79245 D33 1.21690 0.00002 0.00000 0.00370 0.00370 1.22060 D34 -2.95954 0.00003 0.00000 0.00351 0.00351 -2.95603 D35 0.91882 0.00002 0.00000 0.00364 0.00364 0.92246 D36 2.93207 0.00002 0.00000 0.00343 0.00344 2.93551 D37 -1.24437 0.00003 0.00000 0.00325 0.00325 -1.24112 D38 -1.92962 0.00002 0.00000 0.00040 0.00040 -1.92922 D39 2.21796 -0.00002 0.00000 -0.00164 -0.00164 2.21632 D40 0.19854 0.00002 0.00000 -0.00105 -0.00105 0.19749 D41 0.00264 -0.00001 0.00000 -0.00352 -0.00352 -0.00088 D42 2.16814 -0.00002 0.00000 -0.00334 -0.00334 2.16480 D43 -2.08562 -0.00001 0.00000 -0.00355 -0.00355 -2.08917 D44 -2.16264 0.00000 0.00000 -0.00395 -0.00395 -2.16659 D45 0.00285 -0.00001 0.00000 -0.00376 -0.00376 -0.00091 D46 2.03228 0.00000 0.00000 -0.00398 -0.00398 2.02830 D47 2.09125 0.00000 0.00000 -0.00378 -0.00378 2.08747 D48 -2.02645 -0.00001 0.00000 -0.00359 -0.00359 -2.03004 D49 0.00298 0.00000 0.00000 -0.00381 -0.00381 -0.00083 D50 -0.01037 0.00000 0.00000 0.00044 0.00044 -0.00994 D51 -2.68196 0.00004 0.00000 0.00120 0.00120 -2.68075 D52 3.12820 -0.00001 0.00000 0.00059 0.00059 3.12879 D53 0.45662 0.00003 0.00000 0.00136 0.00136 0.45797 D54 0.01606 0.00001 0.00000 0.00003 0.00003 0.01609 D55 -3.12315 0.00002 0.00000 -0.00009 -0.00009 -3.12324 D56 0.00076 -0.00001 0.00000 -0.00070 -0.00070 0.00006 D57 -2.63621 -0.00002 0.00000 -0.00307 -0.00307 -2.63928 D58 2.63792 0.00001 0.00000 -0.00051 -0.00051 2.63741 D59 0.00095 0.00000 0.00000 -0.00289 -0.00288 -0.00193 D60 -1.76255 0.00016 0.00000 0.00109 0.00109 -1.76146 D61 1.94431 0.00017 0.00000 0.00136 0.00136 1.94567 D62 0.00909 0.00001 0.00000 0.00074 0.00074 0.00984 D63 -3.12970 0.00002 0.00000 0.00132 0.00132 -3.12838 D64 2.68033 -0.00003 0.00000 0.00206 0.00206 2.68239 D65 -0.45847 -0.00003 0.00000 0.00264 0.00264 -0.45583 D66 -1.94462 -0.00018 0.00000 -0.00001 -0.00001 -1.94463 D67 1.76253 -0.00017 0.00000 -0.00218 -0.00218 1.76036 D68 -0.01558 -0.00002 0.00000 -0.00047 -0.00047 -0.01605 D69 3.12380 -0.00002 0.00000 -0.00093 -0.00093 3.12287 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.006810 0.001800 NO RMS Displacement 0.001914 0.001200 NO Predicted change in Energy=-1.664020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902750 -1.304991 -0.230438 2 6 0 -1.619735 -1.541740 0.261242 3 6 0 -2.538889 1.008974 0.263871 4 6 0 -3.376180 0.009105 -0.229209 5 1 0 -3.461098 -2.096600 -0.750493 6 1 0 -4.311185 0.263742 -0.748630 7 1 0 -2.791834 2.072107 0.120165 8 1 0 -1.136378 -2.521477 0.114950 9 6 0 -1.616572 0.708028 1.394394 10 1 0 -0.753789 1.428448 1.394896 11 1 0 -2.184360 0.894727 2.348875 12 6 0 -1.100058 -0.723660 1.392552 13 1 0 0.023956 -0.727509 1.391160 14 1 0 -1.416379 -1.231698 2.346554 15 6 0 -0.051074 1.677402 -0.904166 16 6 0 -1.159187 0.816833 -1.400575 17 6 0 -0.681243 -0.509690 -1.402477 18 6 0 0.721452 -0.467385 -0.907230 19 8 0 1.062321 0.866523 -0.604453 20 1 0 -1.919753 1.225527 -2.070003 21 1 0 -1.008093 -1.308387 -2.072440 22 8 0 0.090039 2.874686 -0.714374 23 8 0 1.594037 -1.299989 -0.720649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394247 0.000000 3 C 2.393986 2.711271 0.000000 4 C 1.396777 2.393900 1.394246 0.000000 5 H 1.099479 2.173037 3.394700 2.170931 0.000000 6 H 2.170975 3.394629 2.172915 1.099487 2.508757 7 H 3.397060 3.801790 1.102218 2.172441 4.310925 8 H 2.172373 1.102235 3.801750 3.396911 2.516711 9 C 2.889044 2.519028 1.489738 2.494153 3.983560 10 H 3.838155 3.295004 2.154475 3.395466 4.935400 11 H 3.465213 3.257819 2.118014 2.975110 4.492680 12 C 2.494341 1.489692 2.519161 2.889252 3.471615 13 H 3.395390 2.154393 3.294591 3.837853 4.313546 14 H 2.975829 2.118019 3.258558 3.466260 3.810594 15 C 4.180984 3.765866 2.828486 3.780887 5.088709 16 C 2.985192 2.921747 2.170456 2.634309 3.769548 17 C 2.634629 2.171141 2.921285 2.984692 3.266643 18 C 3.780803 2.828555 3.765759 4.180591 4.491395 19 O 4.536204 3.707099 3.707155 4.536107 5.409504 20 H 3.279299 3.630768 2.424293 2.643745 3.892734 21 H 2.642481 2.423763 3.629304 3.277365 2.895868 22 O 5.163398 4.835284 3.368844 4.523451 6.109464 23 O 4.523431 3.369108 4.835460 5.163167 5.117604 6 7 8 9 10 6 H 0.000000 7 H 2.516628 0.000000 8 H 4.310756 4.882784 0.000000 9 C 3.471437 2.205813 3.506746 0.000000 10 H 4.313503 2.488547 4.169718 1.124011 0.000000 11 H 3.809995 2.592758 4.214160 1.126177 1.800408 12 C 3.983836 3.506763 2.205841 1.522012 2.179788 13 H 4.935051 4.169167 2.488656 2.179934 2.291954 14 H 4.494040 4.214713 2.592680 2.170074 2.901905 15 C 4.491232 2.952425 4.455004 2.945139 2.416914 16 C 3.265890 2.560059 3.666286 2.834236 2.890170 17 C 3.768579 3.665884 2.560667 3.190636 3.403959 18 C 5.087940 4.455081 2.952233 3.485029 3.327206 19 O 5.409131 4.102806 4.102482 3.346188 2.758879 20 H 2.896550 2.504807 4.407691 3.515931 3.661445 21 H 3.890305 4.406472 2.504539 4.056490 4.424631 22 O 5.117516 3.105766 5.595574 3.471862 2.693078 23 O 6.108820 5.595879 3.105708 4.337458 4.175186 11 12 13 14 15 11 H 0.000000 12 C 2.170125 0.000000 13 H 2.902677 1.124022 0.000000 14 H 2.260859 1.126180 1.800431 0.000000 15 C 3.968093 3.484304 3.325319 4.571006 0.000000 16 C 3.887856 3.190325 3.402735 4.278271 1.488258 17 C 4.278363 2.834320 2.889490 3.888052 2.329978 18 C 4.571796 2.944923 2.415938 3.967569 2.279675 19 O 4.389064 3.345533 2.757101 4.388043 1.409611 20 H 4.439136 4.057156 4.424026 5.079105 2.248405 21 H 5.077927 3.515185 3.660473 4.438478 3.345995 22 O 4.298444 4.336307 4.172942 5.338629 1.220419 23 O 5.339948 3.472164 2.693069 4.298256 3.406600 16 17 18 19 20 16 C 0.000000 17 C 1.409999 0.000000 18 C 2.330109 1.488158 0.000000 19 O 2.360376 2.360259 1.409672 0.000000 20 H 1.092532 2.233937 3.345737 3.342078 0.000000 21 H 2.234008 1.092519 2.248628 3.342429 2.692926 22 O 2.503237 3.538695 3.406658 2.233861 2.932016 23 O 3.538852 2.503270 1.220428 2.233830 4.532737 21 22 23 21 H 0.000000 22 O 4.533027 0.000000 23 O 2.932318 4.437337 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305978 0.698822 -0.663483 2 6 0 1.370610 1.355694 0.134973 3 6 0 1.370685 -1.355577 0.133913 4 6 0 2.305884 -0.697954 -0.664120 5 1 0 2.914633 1.255073 -1.390791 6 1 0 2.914117 -1.253684 -1.392191 7 1 0 1.211517 -2.441329 0.030506 8 1 0 1.211107 2.441455 0.031999 9 6 0 0.966296 -0.761394 1.438801 10 1 0 -0.044112 -1.146806 1.745287 11 1 0 1.693866 -1.130734 2.215014 12 6 0 0.965606 0.760617 1.439212 13 1 0 -0.045373 1.145147 1.744965 14 1 0 1.692218 1.130124 2.216245 15 6 0 -1.424880 -1.139821 -0.238372 16 6 0 -0.292082 -0.705027 -1.100135 17 6 0 -0.292211 0.704972 -1.100113 18 6 0 -1.424875 1.139854 -0.238392 19 8 0 -2.076889 -0.000015 0.274200 20 1 0 0.065565 -1.346385 -1.909069 21 1 0 0.066839 1.346541 -1.908241 22 8 0 -1.885519 -2.218693 0.098184 23 8 0 -1.885896 2.218644 0.097938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199882 0.8810132 0.6755577 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5720300184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000383 -0.000017 -0.000465 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504195630993E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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 0.000013856 -0.000118547 0.000071298 2 6 -0.000053696 -0.000040889 0.000006247 3 6 -0.000015964 -0.000018629 0.000040520 4 6 -0.000117650 0.000110101 0.000036548 5 1 0.000036362 -0.000020119 -0.000027321 6 1 0.000003023 0.000020616 -0.000015405 7 1 -0.000041657 0.000001493 -0.000024056 8 1 -0.000032368 -0.000019493 -0.000010950 9 6 0.000028500 0.000043881 0.000030752 10 1 0.000008258 0.000007208 -0.000012436 11 1 -0.000004974 0.000006396 -0.000000212 12 6 0.000002781 -0.000018030 0.000027703 13 1 0.000000521 0.000011012 0.000003874 14 1 0.000005482 -0.000011902 -0.000000505 15 6 -0.000063472 -0.000210734 -0.000027793 16 6 0.000189103 -0.000034308 -0.000096394 17 6 0.000033543 0.000066749 -0.000037586 18 6 -0.000144804 0.000155347 -0.000087232 19 8 -0.000000278 -0.000003533 0.000009317 20 1 -0.000056839 0.000052645 0.000040971 21 1 0.000043144 -0.000051993 -0.000003117 22 8 0.000025031 0.000243824 0.000032857 23 8 0.000142099 -0.000171094 0.000042920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243824 RMS 0.000070800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247206 RMS 0.000043525 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 16 24 26 27 29 30 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 --- -0.17494 -0.00071 0.00554 0.00811 0.01009 Eigenvalues --- 0.01127 0.01363 0.01484 0.01650 0.01916 Eigenvalues --- 0.01984 0.02610 0.03463 0.03519 0.03611 Eigenvalues --- 0.03695 0.03826 0.04204 0.04636 0.04742 Eigenvalues --- 0.04832 0.04983 0.05181 0.05723 0.06191 Eigenvalues --- 0.06948 0.07128 0.07419 0.07560 0.08422 Eigenvalues --- 0.09493 0.09939 0.10922 0.11754 0.13716 Eigenvalues --- 0.14316 0.15385 0.19365 0.22071 0.28289 Eigenvalues --- 0.28979 0.30427 0.31836 0.32082 0.32179 Eigenvalues --- 0.32193 0.32391 0.32933 0.35079 0.35209 Eigenvalues --- 0.36274 0.36644 0.37870 0.40563 0.41123 Eigenvalues --- 0.46397 0.50007 0.52581 0.55456 0.59871 Eigenvalues --- 0.75360 0.96865 1.14425 Eigenvectors required to have negative eigenvalues: R6 A44 A45 R10 D61 1 -0.32754 -0.32090 -0.30440 -0.29296 0.22812 R2 R20 D66 D57 D58 1 -0.22498 0.21631 -0.21442 0.18232 -0.18124 RFO step: Lambda0=3.755707518D-07 Lambda=-7.07650764D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08347622 RMS(Int)= 0.00335407 Iteration 2 RMS(Cart)= 0.00419141 RMS(Int)= 0.00065505 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00065502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63475 0.00000 0.00000 0.00980 0.01004 2.64478 R2 2.63953 0.00016 0.00000 0.00246 0.00297 2.64249 R3 2.07771 0.00001 0.00000 0.00032 0.00032 2.07803 R4 2.08292 0.00000 0.00000 0.00154 0.00154 2.08447 R5 2.81511 0.00005 0.00000 0.00496 0.00486 2.81997 R6 4.58025 0.00010 0.00000 0.03670 0.03672 4.61697 R7 2.63474 0.00003 0.00000 0.01358 0.01382 2.64856 R8 2.08289 0.00001 0.00000 0.00105 0.00105 2.08394 R9 2.81520 0.00004 0.00000 0.00126 0.00082 2.81602 R10 4.58125 0.00007 0.00000 -0.08555 -0.08555 4.49569 R11 2.07773 0.00001 0.00000 -0.00162 -0.00162 2.07611 R12 2.12407 0.00001 0.00000 -0.00136 -0.00136 2.12271 R13 2.12817 0.00000 0.00000 0.00095 0.00095 2.12912 R14 2.87619 0.00006 0.00000 0.00119 0.00054 2.87672 R15 2.12409 0.00000 0.00000 0.00129 0.00129 2.12538 R16 2.12817 0.00000 0.00000 -0.00163 -0.00163 2.12654 R17 2.81240 -0.00001 0.00000 0.00088 0.00091 2.81331 R18 2.66378 0.00002 0.00000 -0.00226 -0.00219 2.66159 R19 2.30626 0.00025 0.00000 0.00986 0.00986 2.31612 R20 2.66451 -0.00002 0.00000 0.01397 0.01408 2.67859 R21 2.06459 0.00004 0.00000 0.00460 0.00477 2.06936 R22 2.81221 -0.00002 0.00000 -0.00324 -0.00330 2.80891 R23 2.06456 0.00001 0.00000 0.00152 0.00154 2.06610 R24 2.66389 0.00002 0.00000 0.00086 0.00088 2.66477 R25 2.30628 0.00022 0.00000 0.00890 0.00890 2.31517 A1 2.06161 0.00001 0.00000 0.00159 0.00069 2.06230 A2 2.10815 -0.00004 0.00000 -0.01179 -0.01134 2.09680 A3 2.10094 0.00003 0.00000 0.00891 0.00933 2.11027 A4 2.10327 -0.00002 0.00000 -0.01537 -0.01490 2.08837 A5 2.08930 -0.00002 0.00000 0.01293 0.01193 2.10123 A6 1.44681 0.00004 0.00000 -0.00685 -0.00664 1.44017 A7 2.02188 0.00003 0.00000 0.00553 0.00609 2.02797 A8 1.41732 -0.00001 0.00000 0.02222 0.02264 1.43996 A9 2.20222 -0.00003 0.00000 -0.03029 -0.03047 2.17175 A10 2.10341 -0.00003 0.00000 -0.01597 -0.01529 2.08812 A11 2.08898 0.00000 0.00000 -0.01594 -0.01798 2.07101 A12 1.44745 0.00003 0.00000 0.06217 0.06253 1.50998 A13 2.02180 0.00003 0.00000 0.01525 0.01560 2.03740 A14 1.41713 -0.00001 0.00000 -0.04649 -0.04583 1.37129 A15 2.20247 -0.00003 0.00000 0.01701 0.01627 2.21875 A16 2.06173 -0.00002 0.00000 -0.01235 -0.01324 2.04849 A17 2.10100 0.00003 0.00000 0.01078 0.01124 2.11224 A18 2.10794 -0.00001 0.00000 0.00055 0.00097 2.10890 A19 1.92420 0.00000 0.00000 0.00431 0.00568 1.92988 A20 1.87292 -0.00001 0.00000 -0.01102 -0.01007 1.86285 A21 1.98145 0.00000 0.00000 -0.00679 -0.01071 1.97074 A22 1.85497 0.00000 0.00000 0.01053 0.00997 1.86494 A23 1.92028 0.00000 0.00000 0.00698 0.00806 1.92834 A24 1.90505 0.00000 0.00000 -0.00342 -0.00235 1.90270 A25 1.98134 0.00002 0.00000 0.00083 -0.00258 1.97875 A26 1.92413 0.00000 0.00000 -0.00447 -0.00351 1.92062 A27 1.87297 -0.00001 0.00000 0.01246 0.01351 1.88648 A28 1.92046 -0.00001 0.00000 -0.00639 -0.00547 1.91499 A29 1.90498 0.00000 0.00000 0.00543 0.00645 1.91143 A30 1.85499 0.00000 0.00000 -0.00783 -0.00831 1.84668 A31 1.90328 -0.00002 0.00000 0.00181 0.00171 1.90499 A32 2.35356 0.00000 0.00000 -0.00125 -0.00120 2.35236 A33 2.02634 0.00002 0.00000 -0.00055 -0.00050 2.02584 A34 1.86719 0.00002 0.00000 -0.00193 -0.00234 1.86485 A35 2.10180 -0.00003 0.00000 -0.00956 -0.00976 2.09204 A36 2.19824 0.00003 0.00000 0.00490 0.00553 2.20377 A37 1.86743 0.00000 0.00000 -0.00346 -0.00383 1.86360 A38 2.19839 0.00006 0.00000 0.00823 0.00871 2.20710 A39 2.10232 -0.00005 0.00000 -0.01077 -0.01083 2.09150 A40 1.90318 0.00000 0.00000 0.00346 0.00321 1.90639 A41 2.35379 -0.00002 0.00000 -0.00477 -0.00466 2.34913 A42 2.02621 0.00003 0.00000 0.00133 0.00145 2.02765 A43 1.88354 0.00000 0.00000 -0.00007 -0.00023 1.88331 A44 1.10906 0.00014 0.00000 0.01250 0.01136 1.12042 A45 1.11012 0.00013 0.00000 -0.01712 -0.01827 1.09185 D1 -2.94844 0.00000 0.00000 0.00337 0.00332 -2.94511 D2 0.59898 0.00000 0.00000 -0.00665 -0.00694 0.59204 D3 -1.63265 0.00001 0.00000 0.02986 0.03014 -1.60251 D4 0.02464 -0.00002 0.00000 -0.00432 -0.00431 0.02033 D5 -2.71113 -0.00002 0.00000 -0.01435 -0.01457 -2.72570 D6 1.34043 0.00000 0.00000 0.02217 0.02250 1.36293 D7 -0.00024 0.00000 0.00000 -0.02289 -0.02285 -0.02309 D8 2.97334 -0.00002 0.00000 -0.02967 -0.02962 2.94373 D9 -2.97404 0.00002 0.00000 -0.01316 -0.01307 -2.98711 D10 -0.00045 0.00000 0.00000 -0.01994 -0.01984 -0.02029 D11 -0.57257 -0.00001 0.00000 0.10381 0.10394 -0.46863 D12 -2.73626 -0.00001 0.00000 0.11507 0.11568 -2.62058 D13 1.53386 0.00000 0.00000 0.11976 0.11989 1.65375 D14 2.95657 0.00000 0.00000 0.09908 0.09883 3.05540 D15 0.79289 0.00001 0.00000 0.11034 0.11057 0.90345 D16 -1.22018 0.00001 0.00000 0.11502 0.11478 -1.10540 D17 1.24148 0.00001 0.00000 0.08210 0.08146 1.32294 D18 -0.92221 0.00001 0.00000 0.09336 0.09320 -0.82901 D19 -2.93527 0.00002 0.00000 0.09805 0.09741 -2.83786 D20 1.92997 0.00001 0.00000 0.05022 0.04964 1.97961 D21 -2.21559 -0.00002 0.00000 0.03054 0.03039 -2.18520 D22 -0.19656 0.00001 0.00000 0.04839 0.04845 -0.14811 D23 2.94919 -0.00001 0.00000 -0.00035 -0.00058 2.94861 D24 -0.02370 0.00001 0.00000 0.00543 0.00514 -0.01856 D25 -0.59898 -0.00001 0.00000 -0.04373 -0.04305 -0.64203 D26 2.71132 0.00001 0.00000 -0.03794 -0.03733 2.67398 D27 1.63326 -0.00002 0.00000 0.01080 0.01078 1.64404 D28 -1.33963 0.00000 0.00000 0.01659 0.01649 -1.32314 D29 2.73736 0.00001 0.00000 0.14845 0.14799 2.88535 D30 -1.53278 0.00001 0.00000 0.15706 0.15713 -1.37565 D31 0.57377 0.00000 0.00000 0.14094 0.14093 0.71470 D32 -0.79245 0.00000 0.00000 0.10038 0.10004 -0.69241 D33 1.22060 -0.00001 0.00000 0.10898 0.10918 1.32978 D34 -2.95603 -0.00001 0.00000 0.09287 0.09298 -2.86305 D35 0.92246 -0.00001 0.00000 0.05894 0.05909 0.98155 D36 2.93551 -0.00001 0.00000 0.06755 0.06823 3.00374 D37 -1.24112 -0.00002 0.00000 0.05143 0.05203 -1.18909 D38 -1.92922 -0.00001 0.00000 0.04786 0.04731 -1.88191 D39 2.21632 0.00002 0.00000 0.06940 0.06988 2.28619 D40 0.19749 0.00000 0.00000 0.08152 0.08163 0.27912 D41 -0.00088 0.00001 0.00000 -0.15869 -0.15850 -0.15937 D42 2.16480 0.00001 0.00000 -0.16890 -0.16914 1.99566 D43 -2.08917 0.00000 0.00000 -0.17883 -0.17855 -2.26773 D44 -2.16659 0.00001 0.00000 -0.16476 -0.16427 -2.33086 D45 -0.00091 0.00001 0.00000 -0.17497 -0.17491 -0.17582 D46 2.02830 0.00000 0.00000 -0.18490 -0.18433 1.84397 D47 2.08747 0.00000 0.00000 -0.17945 -0.17957 1.90790 D48 -2.03004 0.00000 0.00000 -0.18965 -0.19021 -2.22025 D49 -0.00083 0.00000 0.00000 -0.19959 -0.19963 -0.20046 D50 -0.00994 0.00001 0.00000 0.03235 0.03243 0.02249 D51 -2.68075 -0.00004 0.00000 0.04287 0.04247 -2.63829 D52 3.12879 0.00002 0.00000 0.03603 0.03617 -3.11822 D53 0.45797 -0.00003 0.00000 0.04655 0.04621 0.50419 D54 0.01609 -0.00001 0.00000 -0.00342 -0.00362 0.01247 D55 -3.12324 -0.00001 0.00000 -0.00633 -0.00658 -3.12982 D56 0.00006 -0.00001 0.00000 -0.04633 -0.04628 -0.04622 D57 -2.63928 -0.00001 0.00000 -0.03037 -0.03043 -2.66971 D58 2.63741 0.00002 0.00000 -0.06280 -0.06270 2.57471 D59 -0.00193 0.00002 0.00000 -0.04684 -0.04685 -0.04878 D60 -1.76146 -0.00004 0.00000 -0.01270 -0.01326 -1.77472 D61 1.94567 -0.00010 0.00000 0.00305 0.00238 1.94806 D62 0.00984 0.00001 0.00000 0.04598 0.04591 0.05575 D63 -3.12838 -0.00002 0.00000 0.03860 0.03841 -3.08997 D64 2.68239 0.00004 0.00000 0.03749 0.03790 2.72028 D65 -0.45583 0.00002 0.00000 0.03011 0.03040 -0.42543 D66 -1.94463 0.00010 0.00000 0.00429 0.00505 -1.93957 D67 1.76036 0.00008 0.00000 0.01931 0.01995 1.78030 D68 -0.01605 0.00000 0.00000 -0.02560 -0.02559 -0.04164 D69 3.12287 0.00002 0.00000 -0.01979 -0.01965 3.10322 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.343020 0.001800 NO RMS Displacement 0.083463 0.001200 NO Predicted change in Energy=-2.026656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913680 -1.312791 -0.199324 2 6 0 -1.615215 -1.521597 0.279374 3 6 0 -2.553408 1.013229 0.226814 4 6 0 -3.398353 -0.001831 -0.242317 5 1 0 -3.463086 -2.134248 -0.681591 6 1 0 -4.328404 0.240815 -0.774399 7 1 0 -2.815774 2.068768 0.044849 8 1 0 -1.139101 -2.508553 0.153048 9 6 0 -1.683297 0.731980 1.403430 10 1 0 -0.885659 1.516844 1.501115 11 1 0 -2.336868 0.814932 2.317419 12 6 0 -1.061770 -0.657053 1.362479 13 1 0 0.054339 -0.570383 1.254075 14 1 0 -1.234861 -1.175523 2.346130 15 6 0 -0.001760 1.630942 -0.832799 16 6 0 -1.133037 0.823375 -1.366083 17 6 0 -0.691992 -0.523002 -1.409707 18 6 0 0.726417 -0.524450 -0.965262 19 8 0 1.097972 0.784108 -0.593627 20 1 0 -1.866398 1.286763 -2.034365 21 1 0 -1.050401 -1.302426 -2.087511 22 8 0 0.164497 2.816695 -0.571009 23 8 0 1.593086 -1.383617 -0.857212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399558 0.000000 3 C 2.392020 2.703389 0.000000 4 C 1.398346 2.400298 1.401557 0.000000 5 H 1.099646 2.171041 3.399901 2.178154 0.000000 6 H 2.178496 3.402635 2.179372 1.098629 2.529489 7 H 3.391776 3.793029 1.102774 2.170079 4.314172 8 H 2.168673 1.103052 3.795873 3.397673 2.497525 9 C 2.874674 2.519275 1.490174 2.487644 3.966135 10 H 3.874428 3.355149 2.158439 3.414609 4.973712 11 H 3.345730 3.183360 2.111123 2.888961 4.354319 12 C 2.509740 1.492265 2.510888 2.909347 3.482333 13 H 3.387134 2.154591 3.219229 3.805722 4.308684 14 H 3.052313 2.129769 3.319744 3.571877 3.879592 15 C 4.188811 3.711963 2.831123 3.814638 5.116669 16 C 3.015829 2.904982 2.142620 2.659976 3.826905 17 C 2.650413 2.168531 2.916003 2.993126 3.287131 18 C 3.802427 2.833137 3.813496 4.220131 4.497094 19 O 4.543767 3.666032 3.749426 4.577997 5.415514 20 H 3.349904 3.647378 2.379019 2.686782 4.010328 21 H 2.652766 2.443194 3.602414 3.257172 2.913690 22 O 5.163911 4.765638 3.357978 4.554780 6.138683 23 O 4.555083 3.406474 4.910539 5.215543 5.114603 6 7 8 9 10 6 H 0.000000 7 H 2.510105 0.000000 8 H 4.311709 4.875942 0.000000 9 C 3.461325 2.217036 3.515773 0.000000 10 H 4.319572 2.480055 4.252685 1.123290 0.000000 11 H 3.722252 2.639323 4.143030 1.126682 1.806942 12 C 4.005410 3.498968 2.212861 1.522296 2.185420 13 H 4.897059 4.082265 2.528451 2.176657 2.302420 14 H 4.616679 4.280257 2.568219 2.174476 2.843383 15 C 4.544856 2.980039 4.404641 2.938778 2.498289 16 C 3.301490 2.524547 3.661905 2.825127 2.960223 17 C 3.769685 3.652869 2.566032 3.235955 3.559685 18 C 5.115982 4.504689 2.944052 3.605002 3.584506 19 O 5.456501 4.168383 4.050140 3.424385 2.976515 20 H 2.956855 2.415777 4.440514 3.487082 3.676194 21 H 3.853720 4.362161 2.546118 4.089747 4.566580 22 O 5.182922 3.133798 5.530090 3.414496 2.661980 23 O 6.140821 5.671924 3.122652 4.507875 4.485371 11 12 13 14 15 11 H 0.000000 12 C 2.168992 0.000000 13 H 2.961025 1.124705 0.000000 14 H 2.275336 1.125318 1.794662 0.000000 15 C 4.005306 3.343320 3.033813 4.416149 0.000000 16 C 3.875238 3.105125 3.196506 4.217403 1.488739 17 C 4.288024 2.799950 2.766765 3.850558 2.334249 18 C 4.685473 2.938295 2.319323 3.903309 2.278926 19 O 4.502585 3.250813 2.517503 4.233726 1.408454 20 H 4.402498 3.995547 4.236987 5.064625 2.244793 21 H 5.053871 3.509853 3.594793 4.439291 3.358362 22 O 4.313571 4.160412 3.849073 5.138648 1.225637 23 O 5.509668 3.535984 2.736170 4.278082 3.410527 16 17 18 19 20 16 C 0.000000 17 C 1.417447 0.000000 18 C 2.331278 1.486411 0.000000 19 O 2.361278 2.361884 1.410138 0.000000 20 H 1.095056 2.246036 3.338587 3.334048 0.000000 21 H 2.246401 1.093332 2.240930 3.346762 2.715249 22 O 2.507800 3.548318 3.410929 2.236805 2.933707 23 O 3.544222 2.503496 1.225136 2.239117 4.525997 21 22 23 21 H 0.000000 22 O 4.554438 0.000000 23 O 2.916890 4.445829 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.271812 0.903889 -0.565203 2 6 0 1.261446 1.403049 0.264715 3 6 0 1.473356 -1.278978 -0.000120 4 6 0 2.376381 -0.482239 -0.717139 5 1 0 2.849023 1.587373 -1.204654 6 1 0 3.022405 -0.919928 -1.490486 7 1 0 1.397181 -2.355610 -0.226329 8 1 0 1.034489 2.482488 0.259541 9 6 0 1.076984 -0.852503 1.371605 10 1 0 0.169493 -1.418897 1.714296 11 1 0 1.921744 -1.142680 2.058329 12 6 0 0.841613 0.647492 1.481156 13 1 0 -0.242892 0.846264 1.703193 14 1 0 1.414114 1.054663 2.360243 15 6 0 -1.344380 -1.187978 -0.259613 16 6 0 -0.247476 -0.659647 -1.116357 17 6 0 -0.327571 0.754442 -1.060751 18 6 0 -1.510972 1.084573 -0.224095 19 8 0 -2.078491 -0.108439 0.268990 20 1 0 0.122016 -1.254939 -1.957933 21 1 0 0.006518 1.454877 -1.830915 22 8 0 -1.722577 -2.307401 0.066033 23 8 0 -2.064089 2.125063 0.111169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259269 0.8766934 0.6711675 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3601382401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999056 -0.028726 0.002414 -0.032492 Ang= -4.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494662598171E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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 -0.000553406 0.006063846 -0.000476975 2 6 0.002078712 0.003202799 -0.003308823 3 6 0.000440101 0.000159056 -0.003553807 4 6 0.005994659 -0.006305168 -0.000350257 5 1 -0.000663701 0.000634532 0.000347714 6 1 -0.000210670 -0.000522140 0.000439017 7 1 0.000535563 0.000120461 0.001501513 8 1 0.000484839 0.000751924 0.000621237 9 6 -0.001486909 -0.000917606 -0.000154362 10 1 0.000173666 -0.000671412 -0.000563216 11 1 0.000891851 0.000568019 0.000519032 12 6 -0.000436870 -0.001201397 -0.000031102 13 1 -0.000162200 -0.000526492 0.001340841 14 1 -0.001125638 0.000170083 -0.000156979 15 6 0.001406751 0.009025182 0.001546964 16 6 -0.005081732 -0.000671840 0.003321122 17 6 -0.002766679 0.000204569 0.002206586 18 6 0.006466689 -0.006722764 0.001651704 19 8 0.000612232 -0.000288785 -0.000936636 20 1 0.001625807 -0.001479500 -0.000784170 21 1 -0.000448182 0.001415198 -0.000158058 22 8 -0.001302428 -0.010281762 -0.002337283 23 8 -0.006472452 0.007273197 -0.000684064 ------------------------------------------------------------------- Cartesian Forces: Max 0.010281762 RMS 0.002972367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010623086 RMS 0.001703359 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 30 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17540 0.00208 0.00521 0.00852 0.01006 Eigenvalues --- 0.01129 0.01320 0.01498 0.01657 0.01923 Eigenvalues --- 0.01984 0.02666 0.03463 0.03525 0.03613 Eigenvalues --- 0.03701 0.03826 0.04216 0.04629 0.04737 Eigenvalues --- 0.04827 0.05000 0.05226 0.05716 0.06324 Eigenvalues --- 0.06952 0.07134 0.07409 0.07517 0.08460 Eigenvalues --- 0.09530 0.09956 0.10934 0.11752 0.13756 Eigenvalues --- 0.14319 0.15326 0.19384 0.22051 0.28286 Eigenvalues --- 0.28953 0.30426 0.31833 0.32087 0.32179 Eigenvalues --- 0.32194 0.32392 0.32937 0.35049 0.35200 Eigenvalues --- 0.36269 0.36632 0.37846 0.40551 0.41145 Eigenvalues --- 0.46402 0.50001 0.52471 0.55450 0.59898 Eigenvalues --- 0.75387 0.97045 1.14441 Eigenvectors required to have negative eigenvalues: R6 A44 A45 R10 D61 1 -0.31942 -0.31667 -0.30792 -0.29487 0.22881 R2 D66 R20 D58 D57 1 -0.22422 -0.21733 0.21718 -0.18630 0.18602 RFO step: Lambda0=3.452360965D-04 Lambda=-1.74224983D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05031459 RMS(Int)= 0.00112250 Iteration 2 RMS(Cart)= 0.00144744 RMS(Int)= 0.00023266 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00023266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64478 -0.00178 0.00000 -0.01172 -0.01161 2.63317 R2 2.64249 -0.00787 0.00000 -0.00285 -0.00265 2.63984 R3 2.07803 -0.00029 0.00000 0.00006 0.00006 2.07809 R4 2.08447 -0.00053 0.00000 -0.00132 -0.00132 2.08315 R5 2.81997 -0.00175 0.00000 -0.00527 -0.00526 2.81472 R6 4.61697 -0.00301 0.00000 -0.01515 -0.01514 4.60183 R7 2.64856 -0.00196 0.00000 -0.01376 -0.01368 2.63488 R8 2.08394 -0.00026 0.00000 -0.00117 -0.00117 2.08277 R9 2.81602 -0.00027 0.00000 0.00029 0.00011 2.81613 R10 4.49569 -0.00237 0.00000 0.06107 0.06106 4.55675 R11 2.07611 -0.00015 0.00000 0.00165 0.00165 2.07776 R12 2.12271 -0.00039 0.00000 0.00065 0.00065 2.12336 R13 2.12912 -0.00005 0.00000 -0.00063 -0.00063 2.12849 R14 2.87672 -0.00146 0.00000 -0.00052 -0.00072 2.87600 R15 2.12538 -0.00033 0.00000 -0.00089 -0.00089 2.12449 R16 2.12654 -0.00004 0.00000 0.00110 0.00110 2.12764 R17 2.81331 -0.00039 0.00000 0.00052 0.00054 2.81385 R18 2.66159 -0.00016 0.00000 0.00172 0.00175 2.66335 R19 2.31612 -0.01062 0.00000 -0.01113 -0.01113 2.30499 R20 2.67859 -0.00157 0.00000 -0.01513 -0.01514 2.66345 R21 2.06936 -0.00168 0.00000 -0.00368 -0.00365 2.06571 R22 2.80891 0.00036 0.00000 0.00243 0.00239 2.81130 R23 2.06610 -0.00075 0.00000 -0.00119 -0.00120 2.06490 R24 2.66477 -0.00095 0.00000 -0.00038 -0.00038 2.66439 R25 2.31517 -0.00974 0.00000 -0.01053 -0.01053 2.30465 A1 2.06230 0.00029 0.00000 0.00207 0.00176 2.06406 A2 2.09680 0.00078 0.00000 0.01180 0.01195 2.10876 A3 2.11027 -0.00100 0.00000 -0.01293 -0.01280 2.09747 A4 2.08837 0.00049 0.00000 0.01289 0.01302 2.10139 A5 2.10123 0.00060 0.00000 -0.00493 -0.00515 2.09607 A6 1.44017 -0.00196 0.00000 -0.00860 -0.00850 1.43167 A7 2.02797 -0.00127 0.00000 -0.00796 -0.00783 2.02014 A8 1.43996 0.00033 0.00000 -0.00626 -0.00605 1.43390 A9 2.17175 0.00237 0.00000 0.02067 0.02059 2.19234 A10 2.08812 0.00135 0.00000 0.01817 0.01852 2.10664 A11 2.07101 -0.00044 0.00000 0.00976 0.00892 2.07993 A12 1.50998 -0.00163 0.00000 -0.04925 -0.04901 1.46097 A13 2.03740 -0.00103 0.00000 -0.01522 -0.01520 2.02220 A14 1.37129 0.00037 0.00000 0.03359 0.03399 1.40528 A15 2.21875 0.00223 0.00000 -0.00285 -0.00327 2.21548 A16 2.04849 0.00097 0.00000 0.01169 0.01136 2.05985 A17 2.11224 -0.00089 0.00000 -0.01210 -0.01193 2.10030 A18 2.10890 -0.00001 0.00000 0.00115 0.00131 2.11021 A19 1.92988 0.00047 0.00000 -0.00465 -0.00415 1.92573 A20 1.86285 0.00029 0.00000 0.00501 0.00528 1.86813 A21 1.97074 -0.00048 0.00000 0.01130 0.00999 1.98074 A22 1.86494 -0.00018 0.00000 -0.00506 -0.00526 1.85969 A23 1.92834 -0.00028 0.00000 -0.00727 -0.00691 1.92142 A24 1.90270 0.00020 0.00000 0.00030 0.00063 1.90333 A25 1.97875 -0.00120 0.00000 0.00343 0.00237 1.98112 A26 1.92062 0.00053 0.00000 0.00202 0.00227 1.92289 A27 1.88648 0.00039 0.00000 -0.00800 -0.00763 1.87885 A28 1.91499 0.00029 0.00000 0.00288 0.00321 1.91820 A29 1.91143 0.00030 0.00000 -0.00475 -0.00447 1.90696 A30 1.84668 -0.00025 0.00000 0.00426 0.00412 1.85079 A31 1.90499 0.00061 0.00000 -0.00153 -0.00158 1.90341 A32 2.35236 -0.00018 0.00000 0.00109 0.00111 2.35347 A33 2.02584 -0.00043 0.00000 0.00044 0.00047 2.02631 A34 1.86485 -0.00047 0.00000 0.00178 0.00165 1.86650 A35 2.09204 0.00032 0.00000 0.00527 0.00522 2.09727 A36 2.20377 -0.00068 0.00000 -0.00455 -0.00435 2.19942 A37 1.86360 0.00045 0.00000 0.00481 0.00463 1.86823 A38 2.20710 -0.00153 0.00000 -0.00641 -0.00629 2.20080 A39 2.09150 0.00056 0.00000 0.00833 0.00836 2.09985 A40 1.90639 -0.00007 0.00000 -0.00312 -0.00328 1.90312 A41 2.34913 0.00077 0.00000 0.00490 0.00497 2.35410 A42 2.02765 -0.00069 0.00000 -0.00175 -0.00169 2.02596 A43 1.88331 -0.00050 0.00000 0.00009 -0.00003 1.88328 A44 1.12042 -0.00364 0.00000 -0.00789 -0.00831 1.11211 A45 1.09185 -0.00307 0.00000 0.01559 0.01518 1.10703 D1 -2.94511 -0.00002 0.00000 -0.00435 -0.00429 -2.94940 D2 0.59204 0.00077 0.00000 -0.00260 -0.00265 0.58939 D3 -1.60251 -0.00097 0.00000 -0.02047 -0.02044 -1.62295 D4 0.02033 0.00030 0.00000 0.00024 0.00033 0.02066 D5 -2.72570 0.00109 0.00000 0.00199 0.00196 -2.72374 D6 1.36293 -0.00065 0.00000 -0.01588 -0.01582 1.34711 D7 -0.02309 0.00022 0.00000 0.01161 0.01161 -0.01149 D8 2.94373 0.00070 0.00000 0.01658 0.01657 2.96029 D9 -2.98711 -0.00029 0.00000 0.00436 0.00443 -2.98269 D10 -0.02029 0.00019 0.00000 0.00932 0.00938 -0.01091 D11 -0.46863 -0.00044 0.00000 -0.05008 -0.04995 -0.51858 D12 -2.62058 -0.00035 0.00000 -0.05784 -0.05761 -2.67819 D13 1.65375 -0.00056 0.00000 -0.05954 -0.05946 1.59429 D14 3.05540 -0.00003 0.00000 -0.05292 -0.05293 3.00247 D15 0.90345 0.00005 0.00000 -0.06068 -0.06059 0.84286 D16 -1.10540 -0.00015 0.00000 -0.06238 -0.06244 -1.16784 D17 1.32294 -0.00094 0.00000 -0.05087 -0.05100 1.27195 D18 -0.82901 -0.00086 0.00000 -0.05863 -0.05866 -0.88766 D19 -2.83786 -0.00107 0.00000 -0.06033 -0.06051 -2.89837 D20 1.97961 -0.00073 0.00000 -0.03112 -0.03139 1.94822 D21 -2.18520 0.00016 0.00000 -0.01430 -0.01434 -2.19954 D22 -0.14811 -0.00070 0.00000 -0.02438 -0.02428 -0.17239 D23 2.94861 0.00026 0.00000 0.00609 0.00584 2.95445 D24 -0.01856 -0.00013 0.00000 0.00254 0.00224 -0.01632 D25 -0.64203 -0.00032 0.00000 0.03324 0.03345 -0.60858 D26 2.67398 -0.00071 0.00000 0.02968 0.02985 2.70384 D27 1.64404 0.00110 0.00000 0.00059 0.00083 1.64487 D28 -1.32314 0.00071 0.00000 -0.00296 -0.00276 -1.32590 D29 2.88535 -0.00066 0.00000 -0.09167 -0.09175 2.79359 D30 -1.37565 -0.00046 0.00000 -0.09725 -0.09717 -1.47282 D31 0.71470 -0.00030 0.00000 -0.08693 -0.08686 0.62784 D32 -0.69241 -0.00062 0.00000 -0.05703 -0.05719 -0.74960 D33 1.32978 -0.00042 0.00000 -0.06261 -0.06261 1.26717 D34 -2.86305 -0.00026 0.00000 -0.05229 -0.05230 -2.91535 D35 0.98155 0.00036 0.00000 -0.02459 -0.02452 0.95703 D36 3.00374 0.00056 0.00000 -0.03017 -0.02994 2.97380 D37 -1.18909 0.00072 0.00000 -0.01985 -0.01963 -1.20873 D38 -1.88191 0.00100 0.00000 -0.02427 -0.02453 -1.90644 D39 2.28619 -0.00077 0.00000 -0.05009 -0.04973 2.23646 D40 0.27912 -0.00004 0.00000 -0.05542 -0.05544 0.22367 D41 -0.15937 0.00034 0.00000 0.08707 0.08718 -0.07220 D42 1.99566 0.00039 0.00000 0.09433 0.09430 2.08996 D43 -2.26773 0.00043 0.00000 0.09839 0.09852 -2.16921 D44 -2.33086 0.00029 0.00000 0.09038 0.09057 -2.24029 D45 -0.17582 0.00034 0.00000 0.09765 0.09770 -0.07813 D46 1.84397 0.00038 0.00000 0.10171 0.10191 1.94589 D47 1.90790 0.00055 0.00000 0.10055 0.10053 2.00843 D48 -2.22025 0.00060 0.00000 0.10782 0.10766 -2.11260 D49 -0.20046 0.00064 0.00000 0.11188 0.11187 -0.08858 D50 0.02249 -0.00033 0.00000 -0.01445 -0.01440 0.00809 D51 -2.63829 0.00140 0.00000 -0.01739 -0.01749 -2.65578 D52 -3.11822 -0.00078 0.00000 -0.01630 -0.01627 -3.13449 D53 0.50419 0.00095 0.00000 -0.01924 -0.01936 0.48483 D54 0.01247 0.00009 0.00000 -0.00726 -0.00736 0.00511 D55 -3.12982 0.00045 0.00000 -0.00579 -0.00589 -3.13571 D56 -0.04622 0.00042 0.00000 0.02897 0.02900 -0.01721 D57 -2.66971 0.00114 0.00000 0.01250 0.01250 -2.65722 D58 2.57471 -0.00108 0.00000 0.03586 0.03591 2.61062 D59 -0.04878 -0.00036 0.00000 0.01938 0.01940 -0.02938 D60 -1.77472 0.00044 0.00000 0.00930 0.00907 -1.76564 D61 1.94806 0.00239 0.00000 0.00305 0.00279 1.95085 D62 0.05575 -0.00036 0.00000 -0.03469 -0.03473 0.02101 D63 -3.08997 0.00053 0.00000 -0.02773 -0.02782 -3.11779 D64 2.72028 -0.00176 0.00000 -0.02467 -0.02449 2.69580 D65 -0.42543 -0.00087 0.00000 -0.01771 -0.01758 -0.44301 D66 -1.93957 -0.00243 0.00000 -0.00111 -0.00085 -1.94042 D67 1.78030 -0.00149 0.00000 -0.01780 -0.01757 1.76273 D68 -0.04164 0.00019 0.00000 0.02581 0.02577 -0.01588 D69 3.10322 -0.00052 0.00000 0.02026 0.02030 3.12352 Item Value Threshold Converged? Maximum Force 0.010623 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.201962 0.001800 NO RMS Displacement 0.050406 0.001200 NO Predicted change in Energy=-8.586535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899369 -1.305379 -0.220213 2 6 0 -1.617490 -1.535269 0.275309 3 6 0 -2.543924 1.013283 0.252161 4 6 0 -3.375412 0.007807 -0.239534 5 1 0 -3.457147 -2.103129 -0.731850 6 1 0 -4.304060 0.254084 -0.774197 7 1 0 -2.795086 2.075628 0.100223 8 1 0 -1.136326 -2.518229 0.143198 9 6 0 -1.647584 0.715620 1.404878 10 1 0 -0.810316 1.463502 1.451778 11 1 0 -2.256808 0.856808 2.341666 12 6 0 -1.085050 -0.698395 1.386485 13 1 0 0.037731 -0.663103 1.341609 14 1 0 -1.341734 -1.212838 2.354532 15 6 0 -0.033261 1.658946 -0.882770 16 6 0 -1.151810 0.817478 -1.390681 17 6 0 -0.688835 -0.513620 -1.409135 18 6 0 0.721531 -0.491286 -0.936316 19 8 0 1.078234 0.834564 -0.615692 20 1 0 -1.901722 1.246553 -2.060344 21 1 0 -1.033869 -1.306006 -2.077759 22 8 0 0.115978 2.849165 -0.661654 23 8 0 1.589577 -1.333205 -0.778171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393415 0.000000 3 C 2.392837 2.711813 0.000000 4 C 1.396942 2.395085 1.394316 0.000000 5 H 1.099679 2.172826 3.393269 2.169126 0.000000 6 H 2.170709 3.394245 2.174367 1.099502 2.505096 7 H 3.397758 3.802100 1.102155 2.174419 4.311924 8 H 2.170575 1.102354 3.803260 3.397183 2.514802 9 C 2.879638 2.518596 1.490230 2.488067 3.973093 10 H 3.850506 3.320879 2.155731 3.399898 4.949223 11 H 3.413379 3.224994 2.114935 2.938481 4.432668 12 C 2.498332 1.489484 2.518898 2.896276 3.476703 13 H 3.387974 2.153469 3.265289 3.820953 4.311274 14 H 3.010664 2.122067 3.289504 3.514967 3.846211 15 C 4.176216 3.748858 2.829908 3.782854 5.089104 16 C 2.988391 2.920240 2.162233 2.631561 3.778702 17 C 2.631897 2.177962 2.921078 2.976164 3.263251 18 C 3.779745 2.833541 3.786740 4.185635 4.483436 19 O 4.533993 3.698232 3.728960 4.545326 5.404926 20 H 3.300567 3.643432 2.411331 2.649831 3.924872 21 H 2.632598 2.435181 3.617720 3.253921 2.884295 22 O 5.152419 4.806878 3.358661 4.521206 6.107157 23 O 4.523575 3.381705 4.863479 5.171031 5.105326 6 7 8 9 10 6 H 0.000000 7 H 2.521832 0.000000 8 H 4.308349 4.884349 0.000000 9 C 3.466734 2.206470 3.508703 0.000000 10 H 4.315542 2.478046 4.203909 1.123631 0.000000 11 H 3.776654 2.607553 4.180864 1.126348 1.803418 12 C 3.992216 3.503413 2.204583 1.521914 2.180262 13 H 4.916199 4.131167 2.501218 2.178340 2.292110 14 H 4.551502 4.243601 2.576089 2.171252 2.874051 15 C 4.497238 2.961010 4.440512 2.954528 2.468223 16 C 3.261004 2.550705 3.671508 2.841006 2.934883 17 C 3.749983 3.663150 2.574576 3.216970 3.479740 18 C 5.083151 4.475495 2.953892 3.542670 3.445394 19 O 5.415826 4.129817 4.089182 3.395134 2.869950 20 H 2.900069 2.480628 4.428884 3.514859 3.684186 21 H 3.850625 4.391008 2.532318 4.073374 4.491969 22 O 5.126778 3.106946 5.570007 3.454377 2.691593 23 O 6.103643 5.622899 3.111872 4.409376 4.307404 11 12 13 14 15 11 H 0.000000 12 C 2.168881 0.000000 13 H 2.928336 1.124232 0.000000 14 H 2.262954 1.125901 1.797539 0.000000 15 C 3.998070 3.436980 3.216335 4.520992 0.000000 16 C 3.892683 3.164646 3.327542 4.264373 1.489024 17 C 4.290119 2.829597 2.849006 3.883345 2.329566 18 C 4.629581 2.949921 2.384543 3.950617 2.279490 19 O 4.457461 3.322420 2.675197 4.343999 1.409382 20 H 4.433472 4.041090 4.356782 5.084616 2.246751 21 H 5.069977 3.517499 3.640568 4.443947 3.349650 22 O 4.315035 4.268785 4.044158 5.265185 1.219749 23 O 5.415184 3.498907 2.711223 4.291958 3.405512 16 17 18 19 20 16 C 0.000000 17 C 1.409436 0.000000 18 C 2.329961 1.487678 0.000000 19 O 2.360932 2.360018 1.409934 0.000000 20 H 1.093124 2.234587 3.341404 3.337198 0.000000 21 H 2.234989 1.092695 2.246796 3.343750 2.696115 22 O 2.503302 3.537623 3.405987 2.233085 2.931861 23 O 3.537769 2.502198 1.219566 2.233180 4.526399 21 22 23 21 H 0.000000 22 O 4.537946 0.000000 23 O 2.927821 4.435910 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282601 0.782050 -0.635685 2 6 0 1.329874 1.379349 0.187207 3 6 0 1.412786 -1.329076 0.080021 4 6 0 2.321958 -0.612963 -0.697607 5 1 0 2.875664 1.383566 -1.339780 6 1 0 2.937157 -1.118072 -1.456091 7 1 0 1.282899 -2.414271 -0.062199 8 1 0 1.143971 2.464356 0.129017 9 6 0 1.023130 -0.797352 1.416518 10 1 0 0.054542 -1.257242 1.752502 11 1 0 1.809766 -1.135469 2.148323 12 6 0 0.923857 0.720699 1.459956 13 1 0 -0.120761 1.028118 1.739535 14 1 0 1.592713 1.113426 2.276074 15 6 0 -1.393457 -1.160620 -0.244017 16 6 0 -0.276427 -0.687406 -1.107443 17 6 0 -0.309671 0.721484 -1.086615 18 6 0 -1.460394 1.117850 -0.231093 19 8 0 -2.082528 -0.043867 0.270183 20 1 0 0.082702 -1.309796 -1.931202 21 1 0 0.042369 1.385527 -1.879772 22 8 0 -1.815999 -2.253937 0.093480 23 8 0 -1.954792 2.179776 0.108356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206424 0.8798271 0.6750141 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5125721684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 0.017812 -0.003139 0.019255 Ang= 3.03 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) = -0.502738282644E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762820 -0.000031116 -0.000183189 2 6 0.000390573 -0.000154563 -0.000004078 3 6 0.000010394 0.000108495 0.000785489 4 6 -0.000259250 -0.000257615 -0.000456095 5 1 0.000199003 -0.000177042 0.000090283 6 1 -0.000001420 0.000085497 0.000147691 7 1 -0.000163903 -0.000060456 -0.000056888 8 1 0.000157132 0.000137424 -0.000288860 9 6 0.000045751 0.000053118 -0.000159568 10 1 0.000095923 -0.000087694 -0.000365484 11 1 0.000290667 0.000334096 0.000147784 12 6 0.000235916 0.000163371 0.000126903 13 1 0.000105602 -0.000194534 0.000265042 14 1 -0.000467818 -0.000010557 -0.000120660 15 6 -0.000104524 -0.001483181 -0.000131693 16 6 -0.000167191 0.000968164 -0.000113557 17 6 0.000267428 -0.000745340 -0.000477884 18 6 -0.001268495 0.001218251 0.000022802 19 8 -0.000126269 0.000033607 0.000142571 20 1 -0.000001916 -0.000246126 0.000060055 21 1 -0.000087528 0.000150797 0.000171041 22 8 0.000176385 0.001669989 0.000160717 23 8 0.001436361 -0.001474583 0.000237580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669989 RMS 0.000501285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002071129 RMS 0.000270636 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 14 15 16 24 26 27 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17355 0.00105 0.00555 0.00962 0.01035 Eigenvalues --- 0.01114 0.01322 0.01513 0.01749 0.01880 Eigenvalues --- 0.01979 0.02679 0.03448 0.03517 0.03612 Eigenvalues --- 0.03695 0.03825 0.04203 0.04650 0.04761 Eigenvalues --- 0.04812 0.04975 0.05216 0.05720 0.06450 Eigenvalues --- 0.06949 0.07133 0.07419 0.07572 0.08507 Eigenvalues --- 0.09545 0.09960 0.10963 0.11755 0.13718 Eigenvalues --- 0.14319 0.15378 0.19400 0.22063 0.28296 Eigenvalues --- 0.28980 0.30448 0.31836 0.32083 0.32180 Eigenvalues --- 0.32197 0.32398 0.32941 0.35080 0.35221 Eigenvalues --- 0.36277 0.36655 0.37871 0.40590 0.41142 Eigenvalues --- 0.46486 0.50090 0.52572 0.55457 0.60017 Eigenvalues --- 0.75522 0.97966 1.14423 Eigenvectors required to have negative eigenvalues: R6 A44 A45 R10 D61 1 -0.32480 -0.31726 -0.30432 -0.29877 0.22623 R2 R20 D66 D58 D57 1 -0.22393 0.21735 -0.21501 -0.18293 0.18059 RFO step: Lambda0=1.195825458D-06 Lambda=-5.40517991D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06813120 RMS(Int)= 0.00201256 Iteration 2 RMS(Cart)= 0.00257615 RMS(Int)= 0.00041720 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00041720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 0.00049 0.00000 0.00494 0.00495 2.63813 R2 2.63984 0.00011 0.00000 -0.00054 -0.00034 2.63949 R3 2.07809 -0.00001 0.00000 -0.00093 -0.00093 2.07717 R4 2.08315 -0.00002 0.00000 -0.00067 -0.00067 2.08248 R5 2.81472 0.00017 0.00000 0.00127 0.00112 2.81584 R6 4.60183 -0.00014 0.00000 -0.03315 -0.03310 4.56872 R7 2.63488 0.00052 0.00000 0.00129 0.00146 2.63634 R8 2.08277 -0.00001 0.00000 -0.00039 -0.00039 2.08238 R9 2.81613 -0.00005 0.00000 -0.00328 -0.00346 2.81267 R10 4.55675 0.00011 0.00000 0.06613 0.06607 4.62283 R11 2.07776 -0.00005 0.00000 -0.00073 -0.00073 2.07703 R12 2.12336 0.00000 0.00000 0.00112 0.00112 2.12447 R13 2.12849 0.00001 0.00000 -0.00020 -0.00020 2.12829 R14 2.87600 0.00008 0.00000 0.00157 0.00117 2.87717 R15 2.12449 0.00009 0.00000 -0.00060 -0.00060 2.12389 R16 2.12764 0.00001 0.00000 0.00080 0.00080 2.12844 R17 2.81385 0.00008 0.00000 -0.00454 -0.00457 2.80928 R18 2.66335 0.00012 0.00000 0.00122 0.00126 2.66461 R19 2.30499 0.00168 0.00000 0.00684 0.00684 2.31183 R20 2.66345 0.00067 0.00000 0.00547 0.00563 2.66908 R21 2.06571 -0.00012 0.00000 -0.00389 -0.00367 2.06204 R22 2.81130 0.00015 0.00000 0.00211 0.00211 2.81341 R23 2.06490 -0.00009 0.00000 -0.00125 -0.00122 2.06368 R24 2.66439 0.00020 0.00000 -0.00114 -0.00109 2.66330 R25 2.30465 0.00207 0.00000 0.00874 0.00874 2.31339 A1 2.06406 -0.00010 0.00000 -0.00504 -0.00561 2.05845 A2 2.10876 -0.00023 0.00000 -0.00972 -0.00949 2.09927 A3 2.09747 0.00033 0.00000 0.01673 0.01699 2.11446 A4 2.10139 -0.00008 0.00000 -0.00052 0.00003 2.10142 A5 2.09607 0.00004 0.00000 -0.00822 -0.00896 2.08711 A6 1.43167 0.00021 0.00000 0.04376 0.04354 1.47521 A7 2.02014 0.00006 0.00000 0.00540 0.00557 2.02571 A8 1.43390 -0.00010 0.00000 -0.04626 -0.04593 1.38797 A9 2.19234 -0.00021 0.00000 0.00902 0.00869 2.20103 A10 2.10664 -0.00019 0.00000 -0.01134 -0.01133 2.09531 A11 2.07993 0.00015 0.00000 0.01751 0.01664 2.09657 A12 1.46097 0.00008 0.00000 -0.03638 -0.03635 1.42462 A13 2.02220 0.00008 0.00000 0.00804 0.00822 2.03042 A14 1.40528 0.00000 0.00000 0.01993 0.02035 1.42563 A15 2.21548 -0.00028 0.00000 -0.02215 -0.02255 2.19293 A16 2.05985 -0.00006 0.00000 0.00227 0.00186 2.06171 A17 2.10030 0.00014 0.00000 0.00661 0.00677 2.10707 A18 2.11021 -0.00008 0.00000 -0.00687 -0.00671 2.10350 A19 1.92573 -0.00001 0.00000 -0.00147 -0.00090 1.92483 A20 1.86813 0.00000 0.00000 0.00575 0.00640 1.87453 A21 1.98074 -0.00001 0.00000 0.00295 0.00092 1.98166 A22 1.85969 -0.00003 0.00000 -0.00793 -0.00823 1.85146 A23 1.92142 0.00002 0.00000 -0.00257 -0.00211 1.91931 A24 1.90333 0.00002 0.00000 0.00286 0.00357 1.90690 A25 1.98112 0.00004 0.00000 -0.00055 -0.00262 1.97851 A26 1.92289 -0.00009 0.00000 0.00154 0.00229 1.92518 A27 1.87885 -0.00003 0.00000 -0.00966 -0.00918 1.86967 A28 1.91820 0.00008 0.00000 0.00489 0.00529 1.92350 A29 1.90696 -0.00006 0.00000 -0.00394 -0.00317 1.90379 A30 1.85079 0.00005 0.00000 0.00794 0.00764 1.85844 A31 1.90341 -0.00004 0.00000 -0.00022 -0.00036 1.90305 A32 2.35347 -0.00007 0.00000 -0.00042 -0.00035 2.35312 A33 2.02631 0.00011 0.00000 0.00064 0.00070 2.02701 A34 1.86650 -0.00004 0.00000 0.00198 0.00167 1.86817 A35 2.09727 0.00025 0.00000 0.01880 0.01874 2.11600 A36 2.19942 -0.00019 0.00000 -0.01004 -0.00979 2.18963 A37 1.86823 -0.00002 0.00000 -0.00273 -0.00288 1.86536 A38 2.20080 -0.00013 0.00000 -0.00544 -0.00516 2.19564 A39 2.09985 0.00022 0.00000 0.00381 0.00375 2.10360 A40 1.90312 -0.00010 0.00000 0.00044 0.00034 1.90346 A41 2.35410 -0.00002 0.00000 -0.00137 -0.00132 2.35278 A42 2.02596 0.00013 0.00000 0.00093 0.00097 2.02694 A43 1.88328 0.00020 0.00000 0.00107 0.00099 1.88427 A44 1.11211 -0.00021 0.00000 -0.00547 -0.00644 1.10567 A45 1.10703 -0.00020 0.00000 0.00303 0.00206 1.10908 D1 -2.94940 0.00002 0.00000 0.00638 0.00642 -2.94298 D2 0.58939 -0.00004 0.00000 0.01486 0.01476 0.60414 D3 -1.62295 0.00007 0.00000 -0.02078 -0.02057 -1.64352 D4 0.02066 0.00004 0.00000 0.02102 0.02095 0.04160 D5 -2.72374 -0.00002 0.00000 0.02949 0.02929 -2.69446 D6 1.34711 0.00009 0.00000 -0.00614 -0.00604 1.34107 D7 -0.01149 0.00000 0.00000 0.02055 0.02054 0.00906 D8 2.96029 -0.00001 0.00000 0.03301 0.03304 2.99334 D9 -2.98269 0.00004 0.00000 0.00869 0.00860 -2.97409 D10 -0.01091 0.00003 0.00000 0.02115 0.02110 0.01019 D11 -0.51858 -0.00010 0.00000 -0.09005 -0.09017 -0.60875 D12 -2.67819 -0.00017 0.00000 -0.09726 -0.09696 -2.77515 D13 1.59429 -0.00017 0.00000 -0.10212 -0.10211 1.49218 D14 3.00247 -0.00013 0.00000 -0.08083 -0.08115 2.92132 D15 0.84286 -0.00020 0.00000 -0.08803 -0.08794 0.75492 D16 -1.16784 -0.00020 0.00000 -0.09290 -0.09309 -1.26094 D17 1.27195 0.00008 0.00000 -0.02722 -0.02791 1.24404 D18 -0.88766 0.00001 0.00000 -0.03443 -0.03470 -0.92237 D19 -2.89837 0.00001 0.00000 -0.03930 -0.03985 -2.93822 D20 1.94822 0.00013 0.00000 -0.04380 -0.04389 1.90433 D21 -2.19954 0.00002 0.00000 -0.04366 -0.04432 -2.24386 D22 -0.17239 -0.00002 0.00000 -0.06892 -0.06920 -0.24158 D23 2.95445 -0.00006 0.00000 -0.02528 -0.02509 2.92936 D24 -0.01632 -0.00007 0.00000 -0.03919 -0.03893 -0.05525 D25 -0.60858 0.00007 0.00000 0.01500 0.01525 -0.59333 D26 2.70384 0.00006 0.00000 0.00109 0.00140 2.70524 D27 1.64487 -0.00017 0.00000 -0.02875 -0.02939 1.61549 D28 -1.32590 -0.00018 0.00000 -0.04266 -0.04323 -1.36913 D29 2.79359 -0.00013 0.00000 -0.09252 -0.09298 2.70061 D30 -1.47282 -0.00017 0.00000 -0.09947 -0.09965 -1.57247 D31 0.62784 -0.00015 0.00000 -0.09017 -0.09019 0.53765 D32 -0.74960 -0.00007 0.00000 -0.05887 -0.05882 -0.80842 D33 1.26717 -0.00011 0.00000 -0.06583 -0.06549 1.20169 D34 -2.91535 -0.00009 0.00000 -0.05653 -0.05603 -2.97138 D35 0.95703 -0.00017 0.00000 -0.03776 -0.03765 0.91937 D36 2.97380 -0.00021 0.00000 -0.04472 -0.04432 2.92948 D37 -1.20873 -0.00019 0.00000 -0.03542 -0.03486 -1.24358 D38 -1.90644 -0.00023 0.00000 -0.06245 -0.06262 -1.96906 D39 2.23646 -0.00001 0.00000 -0.05569 -0.05539 2.18108 D40 0.22367 -0.00007 0.00000 -0.07706 -0.07664 0.14703 D41 -0.07220 0.00017 0.00000 0.11954 0.11935 0.04716 D42 2.08996 0.00014 0.00000 0.12491 0.12451 2.21447 D43 -2.16921 0.00021 0.00000 0.13498 0.13490 -2.03431 D44 -2.24029 0.00017 0.00000 0.12129 0.12149 -2.11880 D45 -0.07813 0.00014 0.00000 0.12666 0.12665 0.04852 D46 1.94589 0.00022 0.00000 0.13673 0.13704 2.08293 D47 2.00843 0.00018 0.00000 0.13067 0.13055 2.13898 D48 -2.11260 0.00015 0.00000 0.13604 0.13571 -1.97689 D49 -0.08858 0.00022 0.00000 0.14611 0.14610 0.05752 D50 0.00809 -0.00012 0.00000 -0.03676 -0.03671 -0.02862 D51 -2.65578 -0.00010 0.00000 -0.05263 -0.05313 -2.70891 D52 -3.13449 -0.00009 0.00000 -0.03992 -0.03972 3.10897 D53 0.48483 -0.00007 0.00000 -0.05578 -0.05614 0.42869 D54 0.00511 0.00009 0.00000 0.02273 0.02264 0.02775 D55 -3.13571 0.00006 0.00000 0.02522 0.02502 -3.11069 D56 -0.01721 0.00011 0.00000 0.03493 0.03493 0.01772 D57 -2.65722 -0.00010 0.00000 0.04242 0.04223 -2.61498 D58 2.61062 0.00024 0.00000 0.06250 0.06253 2.67315 D59 -0.02938 0.00004 0.00000 0.07000 0.06983 0.04045 D60 -1.76564 0.00017 0.00000 0.01694 0.01633 -1.74932 D61 1.95085 0.00012 0.00000 -0.00804 -0.00883 1.94202 D62 0.02101 -0.00006 0.00000 -0.02230 -0.02232 -0.00131 D63 -3.11779 -0.00004 0.00000 -0.02111 -0.02117 -3.13896 D64 2.69580 0.00001 0.00000 -0.03231 -0.03209 2.66371 D65 -0.44301 0.00003 0.00000 -0.03112 -0.03094 -0.47395 D66 -1.94042 -0.00008 0.00000 -0.00623 -0.00548 -1.94590 D67 1.76273 -0.00023 0.00000 0.00430 0.00488 1.76762 D68 -0.01588 -0.00002 0.00000 -0.00090 -0.00077 -0.01665 D69 3.12352 -0.00003 0.00000 -0.00184 -0.00169 3.12183 Item Value Threshold Converged? Maximum Force 0.002071 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.251431 0.001800 NO RMS Displacement 0.068069 0.001200 NO Predicted change in Energy=-3.578304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915430 -1.297002 -0.240328 2 6 0 -1.630212 -1.545552 0.244806 3 6 0 -2.530521 1.008811 0.278853 4 6 0 -3.380504 0.019849 -0.216883 5 1 0 -3.474540 -2.088309 -0.759408 6 1 0 -4.324027 0.291081 -0.711105 7 1 0 -2.776400 2.072748 0.130946 8 1 0 -1.150388 -2.523397 0.077503 9 6 0 -1.588525 0.696865 1.388206 10 1 0 -0.706624 1.393444 1.358141 11 1 0 -2.123756 0.912762 2.355334 12 6 0 -1.109685 -0.748405 1.391078 13 1 0 0.013396 -0.785256 1.413694 14 1 0 -1.464957 -1.252082 2.333783 15 6 0 -0.072855 1.694087 -0.928751 16 6 0 -1.163726 0.809450 -1.416006 17 6 0 -0.665695 -0.512072 -1.394387 18 6 0 0.725551 -0.441125 -0.869113 19 8 0 1.043049 0.902726 -0.587073 20 1 0 -1.937807 1.183247 -2.088133 21 1 0 -0.963836 -1.318206 -2.068060 22 8 0 0.054442 2.900884 -0.773622 23 8 0 1.606298 -1.261572 -0.645953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396036 0.000000 3 C 2.394677 2.708595 0.000000 4 C 1.396760 2.393149 1.395089 0.000000 5 H 1.099189 2.169003 3.400193 2.178877 0.000000 6 H 2.174347 3.397591 2.170673 1.099116 2.526947 7 H 3.392990 3.797210 1.101950 2.168022 4.312137 8 H 2.172656 1.101999 3.797605 3.395318 2.508267 9 C 2.896257 2.517447 1.488399 2.499171 3.990801 10 H 3.830460 3.275703 2.153928 3.393686 4.926254 11 H 3.499609 3.277381 2.118126 2.998835 4.531298 12 C 2.494626 1.490078 2.518656 2.886586 3.465902 13 H 3.402306 2.155411 3.313314 3.850394 4.311150 14 H 2.954985 2.115953 3.235707 3.434098 3.782265 15 C 4.183392 3.781252 2.822770 3.774967 5.089859 16 C 2.981245 2.919237 2.186417 2.641112 3.764039 17 C 2.647503 2.164562 2.930937 3.006600 3.282885 18 C 3.792708 2.830229 3.744615 4.183012 4.512872 19 O 4.541871 3.719196 3.678516 4.525963 5.420757 20 H 3.243727 3.603271 2.446295 2.633713 3.850992 21 H 2.673906 2.417663 3.657528 3.325287 2.934155 22 O 5.169795 4.862720 3.371895 4.517651 6.111134 23 O 4.540023 3.368842 4.808656 5.166657 5.148911 6 7 8 9 10 6 H 0.000000 7 H 2.505701 0.000000 8 H 4.314531 4.875584 0.000000 9 C 3.471994 2.210160 3.504282 0.000000 10 H 4.310753 2.500287 4.144708 1.124222 0.000000 11 H 3.825014 2.592183 4.235935 1.126242 1.798252 12 C 3.978907 3.510666 2.208559 1.522531 2.179692 13 H 4.948384 4.194829 2.482122 2.182540 2.295266 14 H 4.452749 4.198437 2.608830 2.169742 2.919890 15 C 4.481993 2.928395 4.467751 2.942788 2.392055 16 C 3.279191 2.567041 3.652207 2.838439 2.871565 17 C 3.807272 3.669197 2.539058 3.171114 3.347996 18 C 5.104834 4.425306 2.958223 3.427164 3.221401 19 O 5.403240 4.058657 4.122032 3.296860 2.661958 20 H 2.895896 2.533527 4.364541 3.527535 3.665624 21 H 3.965100 4.429400 2.467941 4.049262 4.376992 22 O 5.097644 3.085080 5.621285 3.497219 2.719560 23 O 6.130558 5.561412 3.116875 4.263821 4.051557 11 12 13 14 15 11 H 0.000000 12 C 2.172005 0.000000 13 H 2.887450 1.123912 0.000000 14 H 2.262970 1.126322 1.802781 0.000000 15 C 3.949922 3.524541 3.411983 4.611073 0.000000 16 C 3.892986 3.210850 3.454838 4.289706 1.486607 17 C 4.268079 2.830511 2.901915 3.884029 2.331397 18 C 4.510944 2.927622 2.415946 3.964154 2.280381 19 O 4.322790 3.357615 2.812923 4.411881 1.410049 20 H 4.455574 4.064723 4.465981 5.070282 2.254588 21 H 5.088128 3.508787 3.655356 4.430770 3.341524 22 O 4.299713 4.399820 4.286450 5.404781 1.223367 23 O 5.258208 3.433569 2.646953 4.279197 3.411078 16 17 18 19 20 16 C 0.000000 17 C 1.412417 0.000000 18 C 2.330751 1.488795 0.000000 19 O 2.359171 2.360766 1.409357 0.000000 20 H 1.091182 2.230170 3.349339 3.349235 0.000000 21 H 2.234289 1.092051 2.249616 3.339678 2.684453 22 O 2.504134 3.542910 3.410062 2.237136 2.940624 23 O 3.543325 2.506762 1.224194 2.237164 4.540672 21 22 23 21 H 0.000000 22 O 4.529147 0.000000 23 O 2.937888 4.444164 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329988 0.613528 -0.691044 2 6 0 1.409015 1.332603 0.072928 3 6 0 1.331206 -1.371859 0.200667 4 6 0 2.292403 -0.780907 -0.619790 5 1 0 2.956017 1.128243 -1.433589 6 1 0 2.897976 -1.394582 -1.301509 7 1 0 1.137118 -2.454401 0.131912 8 1 0 1.273955 2.414258 -0.088882 9 6 0 0.917569 -0.705944 1.465892 10 1 0 -0.120892 -1.026437 1.753567 11 1 0 1.597142 -1.081223 2.281836 12 6 0 0.995207 0.813463 1.406941 13 1 0 0.012452 1.264599 1.713290 14 1 0 1.758172 1.172371 2.153715 15 6 0 -1.446953 -1.126387 -0.234774 16 6 0 -0.304773 -0.721392 -1.095823 17 6 0 -0.282044 0.690698 -1.116024 18 6 0 -1.397546 1.153434 -0.245369 19 8 0 -2.068669 0.030371 0.278663 20 1 0 0.062830 -1.371811 -1.891122 21 1 0 0.071976 1.312157 -1.941272 22 8 0 -1.936952 -2.195818 0.101150 23 8 0 -1.833276 2.247123 0.090240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2188209 0.8817061 0.6755708 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5436926361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999438 0.023675 0.001961 0.023652 Ang= 3.84 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) = -0.501949968972E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002204185 -0.000466778 0.001436721 2 6 -0.000472751 0.000147120 -0.000724335 3 6 -0.000873566 -0.000982951 -0.002538207 4 6 0.000862302 0.000497584 0.001214257 5 1 -0.000680957 0.000867061 -0.000541691 6 1 0.000052599 -0.000351001 -0.000706234 7 1 0.000246104 0.000359288 0.000822245 8 1 -0.000188577 -0.000400641 0.000744525 9 6 0.000200502 0.000082964 0.000457449 10 1 -0.000029272 0.000075761 0.000140630 11 1 -0.000119292 -0.000317310 -0.000039874 12 6 -0.000961279 -0.000094091 -0.000367221 13 1 -0.000225789 0.000212250 0.000159780 14 1 0.000344247 0.000025894 0.000089632 15 6 0.000115053 0.005343022 0.000465335 16 6 0.001477617 -0.003614873 0.000278455 17 6 -0.000773395 0.003170276 0.000555843 18 6 0.004881532 -0.004487210 0.000619928 19 8 0.000271014 -0.000082150 -0.000234516 20 1 -0.000249988 0.001138433 0.000056585 21 1 -0.000159894 -0.000449780 0.000018398 22 8 -0.000408112 -0.006112255 -0.000517524 23 8 -0.005512281 0.005439388 -0.001390179 ------------------------------------------------------------------- Cartesian Forces: Max 0.006112255 RMS 0.001805184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007864679 RMS 0.000965148 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 14 15 16 24 27 28 29 30 31 32 33 34 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 --- -0.17408 0.00236 0.00441 0.00877 0.00948 Eigenvalues --- 0.01066 0.01238 0.01552 0.01688 0.01885 Eigenvalues --- 0.01984 0.02610 0.03462 0.03519 0.03621 Eigenvalues --- 0.03695 0.03826 0.04207 0.04676 0.04736 Eigenvalues --- 0.04828 0.05077 0.05371 0.05752 0.06391 Eigenvalues --- 0.06962 0.07131 0.07429 0.07612 0.08847 Eigenvalues --- 0.09556 0.10019 0.10963 0.11763 0.13722 Eigenvalues --- 0.14321 0.15383 0.19771 0.22081 0.28316 Eigenvalues --- 0.28986 0.30464 0.31841 0.32084 0.32180 Eigenvalues --- 0.32200 0.32402 0.32941 0.35093 0.35225 Eigenvalues --- 0.36270 0.36678 0.37875 0.40631 0.41191 Eigenvalues --- 0.46545 0.50151 0.52657 0.55459 0.60166 Eigenvalues --- 0.75624 0.98715 1.14506 Eigenvectors required to have negative eigenvalues: R6 A44 R10 A45 D61 1 -0.32582 -0.31500 -0.30721 -0.30293 0.22229 R2 R20 D66 D57 D58 1 -0.21991 0.21392 -0.21243 0.18762 -0.18393 RFO step: Lambda0=2.426259779D-05 Lambda=-4.66190928D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03187524 RMS(Int)= 0.00039729 Iteration 2 RMS(Cart)= 0.00055713 RMS(Int)= 0.00010510 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63813 -0.00145 0.00000 -0.00240 -0.00247 2.63566 R2 2.63949 -0.00036 0.00000 -0.00084 -0.00087 2.63862 R3 2.07717 -0.00002 0.00000 0.00046 0.00046 2.07763 R4 2.08248 0.00016 0.00000 0.00049 0.00049 2.08296 R5 2.81584 -0.00030 0.00000 -0.00023 -0.00025 2.81559 R6 4.56872 0.00033 0.00000 0.00811 0.00811 4.57684 R7 2.63634 -0.00137 0.00000 -0.00049 -0.00045 2.63588 R8 2.08238 0.00018 0.00000 0.00082 0.00082 2.08320 R9 2.81267 0.00028 0.00000 0.00286 0.00284 2.81551 R10 4.62283 -0.00025 0.00000 -0.04374 -0.04374 4.57909 R11 2.07703 0.00019 0.00000 0.00065 0.00065 2.07768 R12 2.12447 0.00002 0.00000 -0.00049 -0.00049 2.12398 R13 2.12829 -0.00004 0.00000 -0.00015 -0.00015 2.12814 R14 2.87717 -0.00025 0.00000 -0.00139 -0.00143 2.87573 R15 2.12389 -0.00023 0.00000 0.00005 0.00005 2.12394 R16 2.12844 -0.00005 0.00000 -0.00025 -0.00025 2.12819 R17 2.80928 -0.00039 0.00000 0.00297 0.00297 2.81225 R18 2.66461 -0.00061 0.00000 -0.00090 -0.00089 2.66372 R19 2.31183 -0.00614 0.00000 -0.00593 -0.00593 2.30590 R20 2.66908 -0.00268 0.00000 -0.00433 -0.00427 2.66481 R21 2.06204 0.00051 0.00000 0.00286 0.00296 2.06499 R22 2.81341 -0.00048 0.00000 -0.00072 -0.00073 2.81268 R23 2.06368 0.00032 0.00000 0.00133 0.00132 2.06500 R24 2.66330 -0.00075 0.00000 0.00050 0.00051 2.66381 R25 2.31339 -0.00786 0.00000 -0.00788 -0.00788 2.30551 A1 2.05845 0.00039 0.00000 0.00321 0.00307 2.06153 A2 2.09927 0.00098 0.00000 0.01099 0.01103 2.11029 A3 2.11446 -0.00139 0.00000 -0.01541 -0.01535 2.09911 A4 2.10142 0.00035 0.00000 0.00293 0.00305 2.10448 A5 2.08711 -0.00027 0.00000 0.00013 0.00013 2.08724 A6 1.47521 -0.00057 0.00000 -0.02606 -0.02620 1.44901 A7 2.02571 -0.00015 0.00000 -0.00333 -0.00345 2.02226 A8 1.38797 0.00039 0.00000 0.02627 0.02637 1.41435 A9 2.20103 0.00059 0.00000 0.00381 0.00366 2.20469 A10 2.09531 0.00080 0.00000 0.00950 0.00940 2.10471 A11 2.09657 -0.00037 0.00000 -0.00666 -0.00677 2.08980 A12 1.42462 -0.00020 0.00000 0.02474 0.02469 1.44931 A13 2.03042 -0.00053 0.00000 -0.00991 -0.00992 2.02051 A14 1.42563 0.00019 0.00000 -0.01019 -0.01007 1.41556 A15 2.19293 0.00066 0.00000 0.00773 0.00751 2.20044 A16 2.06171 0.00017 0.00000 -0.00036 -0.00038 2.06133 A17 2.10707 -0.00055 0.00000 -0.00581 -0.00582 2.10125 A18 2.10350 0.00037 0.00000 0.00510 0.00511 2.10861 A19 1.92483 0.00001 0.00000 -0.00044 -0.00040 1.92443 A20 1.87453 0.00008 0.00000 -0.00111 -0.00101 1.87352 A21 1.98166 -0.00005 0.00000 -0.00058 -0.00082 1.98084 A22 1.85146 0.00004 0.00000 0.00299 0.00296 1.85441 A23 1.91931 0.00001 0.00000 0.00170 0.00172 1.92104 A24 1.90690 -0.00008 0.00000 -0.00242 -0.00230 1.90460 A25 1.97851 0.00000 0.00000 0.00330 0.00305 1.98156 A26 1.92518 0.00023 0.00000 -0.00099 -0.00087 1.92431 A27 1.86967 0.00003 0.00000 0.00236 0.00238 1.87205 A28 1.92350 -0.00026 0.00000 -0.00260 -0.00262 1.92087 A29 1.90379 0.00011 0.00000 0.00029 0.00044 1.90423 A30 1.85844 -0.00011 0.00000 -0.00256 -0.00260 1.85584 A31 1.90305 0.00017 0.00000 0.00030 0.00029 1.90334 A32 2.35312 0.00027 0.00000 0.00051 0.00052 2.35364 A33 2.02701 -0.00044 0.00000 -0.00081 -0.00081 2.02620 A34 1.86817 0.00024 0.00000 -0.00072 -0.00081 1.86736 A35 2.11600 -0.00089 0.00000 -0.01563 -0.01565 2.10035 A36 2.18963 0.00064 0.00000 0.00972 0.00978 2.19941 A37 1.86536 -0.00001 0.00000 0.00169 0.00167 1.86703 A38 2.19564 0.00055 0.00000 0.00317 0.00324 2.19888 A39 2.10360 -0.00063 0.00000 -0.00227 -0.00231 2.10129 A40 1.90346 0.00039 0.00000 -0.00009 -0.00012 1.90334 A41 2.35278 0.00006 0.00000 0.00056 0.00057 2.35336 A42 2.02694 -0.00046 0.00000 -0.00047 -0.00045 2.02648 A43 1.88427 -0.00078 0.00000 -0.00079 -0.00080 1.88348 A44 1.10567 0.00091 0.00000 0.00390 0.00358 1.10925 A45 1.10908 0.00100 0.00000 0.00054 0.00021 1.10929 D1 -2.94298 -0.00010 0.00000 -0.00378 -0.00369 -2.94667 D2 0.60414 0.00015 0.00000 -0.00225 -0.00216 0.60199 D3 -1.64352 -0.00010 0.00000 0.01012 0.01016 -1.63336 D4 0.04160 -0.00031 0.00000 -0.01381 -0.01382 0.02778 D5 -2.69446 -0.00006 0.00000 -0.01228 -0.01229 -2.70675 D6 1.34107 -0.00031 0.00000 0.00009 0.00003 1.34109 D7 0.00906 0.00000 0.00000 -0.00769 -0.00770 0.00135 D8 2.99334 -0.00003 0.00000 -0.01485 -0.01487 2.97847 D9 -2.97409 -0.00001 0.00000 -0.00008 -0.00012 -2.97421 D10 0.01019 -0.00004 0.00000 -0.00724 -0.00728 0.00291 D11 -0.60875 0.00004 0.00000 0.02709 0.02703 -0.58172 D12 -2.77515 0.00020 0.00000 0.02884 0.02890 -2.74625 D13 1.49218 0.00019 0.00000 0.03108 0.03110 1.52327 D14 2.92132 0.00017 0.00000 0.02718 0.02707 2.94839 D15 0.75492 0.00033 0.00000 0.02893 0.02893 0.78385 D16 -1.26094 0.00032 0.00000 0.03116 0.03113 -1.22981 D17 1.24404 -0.00058 0.00000 -0.00817 -0.00843 1.23561 D18 -0.92237 -0.00042 0.00000 -0.00642 -0.00656 -0.92893 D19 -2.93822 -0.00043 0.00000 -0.00419 -0.00436 -2.94259 D20 1.90433 -0.00048 0.00000 0.02462 0.02455 1.92888 D21 -2.24386 -0.00005 0.00000 0.02891 0.02859 -2.21527 D22 -0.24158 0.00012 0.00000 0.04412 0.04406 -0.19752 D23 2.92936 0.00030 0.00000 0.01690 0.01696 2.94632 D24 -0.05525 0.00042 0.00000 0.02507 0.02518 -0.03007 D25 -0.59333 -0.00011 0.00000 -0.00646 -0.00647 -0.59980 D26 2.70524 0.00001 0.00000 0.00171 0.00176 2.70699 D27 1.61549 0.00046 0.00000 0.01621 0.01594 1.63143 D28 -1.36913 0.00057 0.00000 0.02438 0.02416 -1.34497 D29 2.70061 0.00007 0.00000 0.03213 0.03203 2.73264 D30 -1.57247 0.00016 0.00000 0.03484 0.03477 -1.53770 D31 0.53765 0.00008 0.00000 0.03065 0.03067 0.56832 D32 -0.80842 -0.00005 0.00000 0.01370 0.01376 -0.79466 D33 1.20169 0.00004 0.00000 0.01641 0.01650 1.21819 D34 -2.97138 -0.00004 0.00000 0.01222 0.01240 -2.95897 D35 0.91937 0.00019 0.00000 -0.00354 -0.00351 0.91586 D36 2.92948 0.00028 0.00000 -0.00083 -0.00077 2.92871 D37 -1.24358 0.00020 0.00000 -0.00501 -0.00487 -1.24845 D38 -1.96906 0.00070 0.00000 0.03988 0.03974 -1.92932 D39 2.18108 -0.00014 0.00000 0.03381 0.03389 2.21496 D40 0.14703 0.00025 0.00000 0.05208 0.05223 0.19926 D41 0.04716 -0.00008 0.00000 -0.03807 -0.03815 0.00900 D42 2.21447 0.00003 0.00000 -0.03895 -0.03907 2.17541 D43 -2.03431 -0.00018 0.00000 -0.04336 -0.04343 -2.07774 D44 -2.11880 -0.00006 0.00000 -0.03839 -0.03836 -2.15716 D45 0.04852 0.00005 0.00000 -0.03927 -0.03928 0.00924 D46 2.08293 -0.00017 0.00000 -0.04368 -0.04364 2.03928 D47 2.13898 -0.00006 0.00000 -0.04157 -0.04158 2.09740 D48 -1.97689 0.00004 0.00000 -0.04245 -0.04250 -2.01938 D49 0.05752 -0.00017 0.00000 -0.04686 -0.04686 0.01066 D50 -0.02862 0.00031 0.00000 0.01538 0.01539 -0.01323 D51 -2.70891 0.00011 0.00000 0.02488 0.02466 -2.68425 D52 3.10897 0.00018 0.00000 0.01515 0.01524 3.12421 D53 0.42869 -0.00001 0.00000 0.02465 0.02450 0.45319 D54 0.02775 -0.00023 0.00000 -0.00765 -0.00768 0.02006 D55 -3.11069 -0.00013 0.00000 -0.00747 -0.00756 -3.11825 D56 0.01772 -0.00028 0.00000 -0.01636 -0.01636 0.00136 D57 -2.61498 0.00013 0.00000 -0.02069 -0.02074 -2.63572 D58 2.67315 -0.00059 0.00000 -0.03514 -0.03516 2.63799 D59 0.04045 -0.00018 0.00000 -0.03946 -0.03954 0.00091 D60 -1.74932 -0.00049 0.00000 -0.01315 -0.01332 -1.76264 D61 1.94202 -0.00050 0.00000 0.00295 0.00272 1.94474 D62 -0.00131 0.00016 0.00000 0.01225 0.01224 0.01093 D63 -3.13896 0.00006 0.00000 0.01102 0.01100 -3.12796 D64 2.66371 0.00017 0.00000 0.01813 0.01818 2.68189 D65 -0.47395 0.00008 0.00000 0.01689 0.01695 -0.45700 D66 -1.94590 0.00042 0.00000 -0.00042 -0.00014 -1.94604 D67 1.76762 0.00066 0.00000 -0.00660 -0.00637 1.76124 D68 -0.01665 0.00004 0.00000 -0.00262 -0.00257 -0.01921 D69 3.12183 0.00012 0.00000 -0.00164 -0.00159 3.12025 Item Value Threshold Converged? Maximum Force 0.007865 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.137667 0.001800 NO RMS Displacement 0.031868 0.001200 NO Predicted change in Energy=-2.319292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902863 -1.305856 -0.231192 2 6 0 -1.618652 -1.541910 0.259064 3 6 0 -2.538935 1.007784 0.263687 4 6 0 -3.377334 0.007352 -0.228073 5 1 0 -3.463266 -2.096364 -0.750614 6 1 0 -4.315565 0.261025 -0.742066 7 1 0 -2.790301 2.071420 0.119673 8 1 0 -1.132737 -2.520059 0.110459 9 6 0 -1.613728 0.707994 1.392372 10 1 0 -0.748883 1.425846 1.387920 11 1 0 -2.177303 0.899484 2.348382 12 6 0 -1.102583 -0.725367 1.393466 13 1 0 0.021309 -0.733832 1.399328 14 1 0 -1.428060 -1.232035 2.345126 15 6 0 -0.051306 1.678879 -0.905272 16 6 0 -1.159276 0.817248 -1.399921 17 6 0 -0.680665 -0.509205 -1.401253 18 6 0 0.722067 -0.465480 -0.905483 19 8 0 1.061432 0.868554 -0.601792 20 1 0 -1.920254 1.226455 -2.068922 21 1 0 -1.005264 -1.308266 -2.072254 22 8 0 0.090623 2.876630 -0.720309 23 8 0 1.594793 -1.297320 -0.718803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394730 0.000000 3 C 2.393800 2.710698 0.000000 4 C 1.396298 2.393842 1.394850 0.000000 5 H 1.099433 2.174734 3.393955 2.169344 0.000000 6 H 2.170676 3.395022 2.173845 1.099462 2.506745 7 H 3.397318 3.801098 1.102382 2.173916 4.310534 8 H 2.173560 1.102257 3.800861 3.397150 2.520383 9 C 2.890228 2.519222 1.489904 2.495405 3.984671 10 H 3.837102 3.292171 2.154754 3.395926 4.934285 11 H 3.470470 3.261556 2.118599 2.978942 4.498064 12 C 2.493490 1.489946 2.518595 2.888037 3.471244 13 H 3.396555 2.154684 3.298144 3.840386 4.315206 14 H 2.969496 2.117546 3.253186 3.457904 3.804304 15 C 4.182631 3.766396 2.829334 3.783525 5.090958 16 C 2.985564 2.920426 2.169644 2.636084 3.770823 17 C 2.634741 2.168629 2.920008 2.985834 3.268834 18 C 3.781669 2.827337 3.764519 4.181811 4.494527 19 O 4.536633 3.705976 3.705547 4.536957 5.411633 20 H 3.279538 3.629646 2.423148 2.645377 3.893578 21 H 2.643936 2.421957 3.629443 3.280026 2.899932 22 O 5.166564 4.837798 3.372744 4.527888 6.112423 23 O 4.524019 3.367829 4.833890 5.163819 5.120883 6 7 8 9 10 6 H 0.000000 7 H 2.519236 0.000000 8 H 4.311800 4.881525 0.000000 9 C 3.472108 2.205226 3.506419 0.000000 10 H 4.314496 2.488495 4.165263 1.123961 0.000000 11 H 3.811911 2.591591 4.218138 1.126161 1.799980 12 C 3.982050 3.506132 2.206340 1.521773 2.180104 13 H 4.937994 4.172782 2.486687 2.179967 2.292932 14 H 4.483042 4.209650 2.596142 2.169314 2.905487 15 C 4.496760 2.950711 4.453345 2.943289 2.410263 16 C 3.271745 2.557803 3.663274 2.831143 2.882859 17 C 3.773629 3.663796 2.556008 3.186929 3.395373 18 C 5.092372 4.452364 2.948513 3.480391 3.316702 19 O 5.413027 4.099177 4.099314 3.340502 2.747138 20 H 2.903466 2.502178 4.405253 3.513306 3.655355 21 H 3.897456 4.406039 2.499786 4.054524 4.417455 22 O 5.124095 3.107033 5.595627 3.474366 2.693357 23 O 6.112390 5.592897 3.101965 4.332776 4.164940 11 12 13 14 15 11 H 0.000000 12 C 2.169568 0.000000 13 H 2.898675 1.123940 0.000000 14 H 2.259369 1.126189 1.800947 0.000000 15 C 3.964036 3.488522 3.337308 4.575364 0.000000 16 C 3.884961 3.191535 3.411074 4.277521 1.488181 17 C 4.275990 2.834642 2.895941 3.887986 2.330193 18 C 4.566959 2.946534 2.423887 3.972041 2.279558 19 O 4.381083 3.347328 2.766582 4.392535 1.409579 20 H 4.436841 4.057872 4.431833 5.076440 2.247606 21 H 5.078372 3.515745 3.665475 4.438221 3.345881 22 O 4.297611 4.343521 4.187254 5.346439 1.220231 23 O 5.335004 3.473420 2.698119 4.304597 3.406196 16 17 18 19 20 16 C 0.000000 17 C 1.410159 0.000000 18 C 2.330089 1.488407 0.000000 19 O 2.360336 2.360563 1.409625 0.000000 20 H 1.092748 2.234922 3.346355 3.342306 0.000000 21 H 2.234628 1.092752 2.248403 3.342459 2.694815 22 O 2.503033 3.538707 3.406276 2.233582 2.930095 23 O 3.538392 2.502912 1.220023 2.233645 4.532969 21 22 23 21 H 0.000000 22 O 4.532337 0.000000 23 O 2.931253 4.436709 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308416 0.692619 -0.664924 2 6 0 1.372907 1.353148 0.131189 3 6 0 1.367646 -1.357540 0.136374 4 6 0 2.306355 -0.703673 -0.661679 5 1 0 2.920402 1.244225 -1.392905 6 1 0 2.918061 -1.262504 -1.384410 7 1 0 1.203922 -2.442974 0.035017 8 1 0 1.212847 2.438532 0.024916 9 6 0 0.961035 -0.760089 1.439268 10 1 0 -0.052925 -1.139136 1.741753 11 1 0 1.682516 -1.133079 2.219386 12 6 0 0.970649 0.761654 1.438194 13 1 0 -0.035644 1.153717 1.749483 14 1 0 1.705171 1.126158 2.210150 15 6 0 -1.428216 -1.137519 -0.237627 16 6 0 -0.293324 -0.706225 -1.098260 17 6 0 -0.290134 0.703929 -1.099973 18 6 0 -1.422177 1.142031 -0.238636 19 8 0 -2.075787 0.004178 0.276272 20 1 0 0.063121 -1.350577 -1.905637 21 1 0 0.068617 1.344230 -1.909552 22 8 0 -1.894108 -2.214721 0.096354 23 8 0 -1.880734 2.221968 0.095903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205827 0.8806840 0.6753349 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5736487836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.012062 -0.001077 -0.009275 Ang= -1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504131929725E-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 -0.000224905 -0.000081633 0.000023121 2 6 0.000283758 0.000270721 -0.000346852 3 6 0.000473935 0.000154694 -0.000388273 4 6 0.000027076 0.000346956 0.000433237 5 1 0.000223208 -0.000198197 -0.000022277 6 1 0.000103526 0.000109804 -0.000112277 7 1 -0.000242618 -0.000161023 0.000005214 8 1 -0.000189615 -0.000053411 0.000094687 9 6 -0.000293792 0.000011618 0.000008426 10 1 0.000026115 -0.000000163 0.000006989 11 1 -0.000052376 0.000029750 -0.000005661 12 6 0.000054121 -0.000273690 0.000000787 13 1 0.000013217 0.000036696 -0.000075011 14 1 0.000099079 -0.000062759 0.000041469 15 6 -0.000059592 -0.000593410 -0.000135827 16 6 -0.000440544 0.000364198 0.000108112 17 6 0.000015367 -0.000432886 0.000250383 18 6 -0.000845229 0.000641281 -0.000097990 19 8 0.000090351 -0.000035116 -0.000112870 20 1 0.000080541 -0.000122743 -0.000014672 21 1 0.000057346 0.000123194 -0.000018109 22 8 0.000022113 0.000683231 0.000163817 23 8 0.000778918 -0.000757113 0.000193579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845229 RMS 0.000278747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001103025 RMS 0.000145155 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 16 24 26 27 28 29 30 31 32 33 34 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 --- -0.16758 0.00212 0.00505 0.00853 0.01014 Eigenvalues --- 0.01177 0.01312 0.01600 0.01676 0.01907 Eigenvalues --- 0.02010 0.02557 0.03452 0.03512 0.03628 Eigenvalues --- 0.03699 0.03828 0.04214 0.04670 0.04740 Eigenvalues --- 0.04848 0.05090 0.05508 0.05709 0.06288 Eigenvalues --- 0.06966 0.07126 0.07428 0.07581 0.08915 Eigenvalues --- 0.09571 0.10053 0.10978 0.11773 0.13715 Eigenvalues --- 0.14331 0.15393 0.19663 0.22071 0.28334 Eigenvalues --- 0.28992 0.30469 0.31845 0.32084 0.32180 Eigenvalues --- 0.32202 0.32402 0.32941 0.35082 0.35220 Eigenvalues --- 0.36276 0.36699 0.37882 0.40616 0.41257 Eigenvalues --- 0.46721 0.50212 0.52677 0.55462 0.60297 Eigenvalues --- 0.75741 0.99239 1.14586 Eigenvectors required to have negative eigenvalues: R6 A44 A45 R10 D61 1 -0.31726 -0.31558 -0.30691 -0.30460 0.22381 D66 R2 R20 D58 D57 1 -0.21997 -0.21659 0.21191 -0.19436 0.19198 RFO step: Lambda0=1.678245623D-06 Lambda=-1.86112063D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00608383 RMS(Int)= 0.00001852 Iteration 2 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63566 -0.00007 0.00000 -0.00064 -0.00064 2.63501 R2 2.63862 0.00022 0.00000 0.00125 0.00125 2.63988 R3 2.07763 0.00004 0.00000 0.00013 0.00013 2.07776 R4 2.08296 -0.00005 0.00000 -0.00005 -0.00005 2.08291 R5 2.81559 -0.00010 0.00000 -0.00033 -0.00033 2.81526 R6 4.57684 -0.00023 0.00000 0.00380 0.00380 4.58063 R7 2.63588 -0.00028 0.00000 -0.00097 -0.00097 2.63492 R8 2.08320 -0.00010 0.00000 -0.00035 -0.00035 2.08285 R9 2.81551 -0.00008 0.00000 -0.00045 -0.00045 2.81506 R10 4.57909 -0.00019 0.00000 -0.00416 -0.00416 4.57493 R11 2.07768 -0.00001 0.00000 0.00011 0.00011 2.07779 R12 2.12398 0.00002 0.00000 0.00006 0.00006 2.12404 R13 2.12814 0.00003 0.00000 0.00006 0.00006 2.12820 R14 2.87573 0.00020 0.00000 0.00099 0.00099 2.87672 R15 2.12394 0.00001 0.00000 0.00014 0.00014 2.12408 R16 2.12819 0.00003 0.00000 -0.00003 -0.00003 2.12816 R17 2.81225 0.00002 0.00000 0.00017 0.00017 2.81243 R18 2.66372 0.00014 0.00000 0.00013 0.00013 2.66385 R19 2.30590 0.00070 0.00000 0.00106 0.00106 2.30696 R20 2.66481 0.00033 0.00000 -0.00011 -0.00011 2.66471 R21 2.06499 -0.00008 0.00000 -0.00040 -0.00040 2.06460 R22 2.81268 -0.00006 0.00000 -0.00044 -0.00044 2.81224 R23 2.06500 -0.00005 0.00000 -0.00047 -0.00046 2.06454 R24 2.66381 0.00006 0.00000 -0.00007 -0.00007 2.66374 R25 2.30551 0.00110 0.00000 0.00171 0.00171 2.30721 A1 2.06153 -0.00008 0.00000 -0.00028 -0.00029 2.06124 A2 2.11029 -0.00026 0.00000 -0.00346 -0.00346 2.10684 A3 2.09911 0.00033 0.00000 0.00333 0.00333 2.10244 A4 2.10448 -0.00009 0.00000 -0.00178 -0.00178 2.10270 A5 2.08724 0.00005 0.00000 0.00197 0.00196 2.08921 A6 1.44901 -0.00002 0.00000 -0.00345 -0.00345 1.44556 A7 2.02226 0.00001 0.00000 -0.00015 -0.00014 2.02212 A8 1.41435 0.00002 0.00000 0.00457 0.00458 1.41892 A9 2.20469 0.00002 0.00000 -0.00190 -0.00191 2.20279 A10 2.10471 -0.00016 0.00000 -0.00306 -0.00306 2.10165 A11 2.08980 -0.00001 0.00000 -0.00124 -0.00124 2.08856 A12 1.44931 -0.00002 0.00000 0.00174 0.00174 1.45105 A13 2.02051 0.00014 0.00000 0.00282 0.00281 2.02332 A14 1.41556 -0.00002 0.00000 -0.00087 -0.00087 1.41469 A15 2.20044 0.00004 0.00000 0.00158 0.00158 2.20202 A16 2.06133 0.00005 0.00000 0.00047 0.00046 2.06179 A17 2.10125 0.00008 0.00000 0.00036 0.00036 2.10161 A18 2.10861 -0.00014 0.00000 -0.00150 -0.00150 2.10711 A19 1.92443 -0.00002 0.00000 0.00009 0.00009 1.92452 A20 1.87352 -0.00002 0.00000 -0.00081 -0.00081 1.87271 A21 1.98084 0.00002 0.00000 0.00029 0.00027 1.98112 A22 1.85441 0.00001 0.00000 0.00073 0.00073 1.85514 A23 1.92104 -0.00003 0.00000 -0.00079 -0.00078 1.92025 A24 1.90460 0.00003 0.00000 0.00054 0.00054 1.90514 A25 1.98156 -0.00008 0.00000 -0.00015 -0.00017 1.98139 A26 1.92431 0.00002 0.00000 -0.00031 -0.00031 1.92400 A27 1.87205 0.00001 0.00000 0.00109 0.00109 1.87314 A28 1.92087 0.00002 0.00000 -0.00057 -0.00057 1.92031 A29 1.90423 0.00005 0.00000 0.00078 0.00078 1.90502 A30 1.85584 -0.00002 0.00000 -0.00082 -0.00083 1.85501 A31 1.90334 -0.00003 0.00000 0.00006 0.00005 1.90339 A32 2.35364 -0.00003 0.00000 -0.00023 -0.00023 2.35340 A33 2.02620 0.00005 0.00000 0.00018 0.00018 2.02639 A34 1.86736 -0.00006 0.00000 -0.00027 -0.00027 1.86709 A35 2.10035 0.00011 0.00000 0.00045 0.00044 2.10079 A36 2.19941 -0.00008 0.00000 0.00045 0.00046 2.19987 A37 1.86703 0.00005 0.00000 0.00034 0.00034 1.86737 A38 2.19888 -0.00016 0.00000 -0.00059 -0.00058 2.19830 A39 2.10129 0.00007 0.00000 0.00073 0.00073 2.10203 A40 1.90334 -0.00004 0.00000 -0.00001 -0.00001 1.90333 A41 2.35336 0.00002 0.00000 0.00011 0.00011 2.35347 A42 2.02648 0.00002 0.00000 -0.00010 -0.00010 2.02638 A43 1.88348 0.00008 0.00000 -0.00002 -0.00003 1.88345 A44 1.10925 -0.00029 0.00000 0.00237 0.00237 1.11162 A45 1.10929 -0.00027 0.00000 -0.00006 -0.00006 1.10923 D1 -2.94667 -0.00002 0.00000 -0.00218 -0.00218 -2.94885 D2 0.60199 0.00004 0.00000 -0.00228 -0.00228 0.59970 D3 -1.63336 0.00001 0.00000 0.00157 0.00157 -1.63178 D4 0.02778 -0.00005 0.00000 -0.00461 -0.00461 0.02317 D5 -2.70675 0.00002 0.00000 -0.00471 -0.00472 -2.71146 D6 1.34109 -0.00001 0.00000 -0.00087 -0.00086 1.34023 D7 0.00135 0.00001 0.00000 -0.00191 -0.00191 -0.00056 D8 2.97847 -0.00009 0.00000 -0.00665 -0.00665 2.97182 D9 -2.97421 0.00010 0.00000 0.00119 0.00119 -2.97302 D10 0.00291 0.00000 0.00000 -0.00355 -0.00355 -0.00064 D11 -0.58172 -0.00001 0.00000 0.00956 0.00956 -0.57215 D12 -2.74625 0.00000 0.00000 0.01067 0.01067 -2.73558 D13 1.52327 0.00001 0.00000 0.01120 0.01120 1.53447 D14 2.94839 0.00007 0.00000 0.00987 0.00987 2.95826 D15 0.78385 0.00008 0.00000 0.01097 0.01097 0.79482 D16 -1.22981 0.00009 0.00000 0.01151 0.01150 -1.21830 D17 1.23561 0.00003 0.00000 0.00483 0.00482 1.24043 D18 -0.92893 0.00004 0.00000 0.00593 0.00593 -0.92300 D19 -2.94259 0.00005 0.00000 0.00646 0.00646 -2.93613 D20 1.92888 0.00002 0.00000 0.00440 0.00441 1.93329 D21 -2.21527 -0.00007 0.00000 0.00234 0.00234 -2.21293 D22 -0.19752 -0.00004 0.00000 0.00520 0.00520 -0.19232 D23 2.94632 0.00000 0.00000 0.00302 0.00302 2.94934 D24 -0.03007 0.00008 0.00000 0.00760 0.00759 -0.02248 D25 -0.59980 -0.00004 0.00000 -0.00053 -0.00052 -0.60032 D26 2.70699 0.00004 0.00000 0.00405 0.00405 2.71104 D27 1.63143 -0.00001 0.00000 0.00209 0.00209 1.63351 D28 -1.34497 0.00007 0.00000 0.00666 0.00666 -1.33830 D29 2.73264 0.00003 0.00000 0.00710 0.00710 2.73974 D30 -1.53770 0.00002 0.00000 0.00757 0.00757 -1.53013 D31 0.56832 0.00006 0.00000 0.00786 0.00786 0.57618 D32 -0.79466 -0.00008 0.00000 0.00245 0.00244 -0.79221 D33 1.21819 -0.00009 0.00000 0.00291 0.00291 1.22110 D34 -2.95897 -0.00004 0.00000 0.00320 0.00320 -2.95577 D35 0.91586 0.00003 0.00000 0.00445 0.00445 0.92032 D36 2.92871 0.00002 0.00000 0.00491 0.00492 2.93363 D37 -1.24845 0.00006 0.00000 0.00521 0.00521 -1.24324 D38 -1.92932 -0.00003 0.00000 0.00372 0.00372 -1.92560 D39 2.21496 0.00012 0.00000 0.00715 0.00715 2.22212 D40 0.19926 -0.00004 0.00000 0.00400 0.00400 0.20326 D41 0.00900 -0.00004 0.00000 -0.01178 -0.01178 -0.00278 D42 2.17541 -0.00005 0.00000 -0.01274 -0.01275 2.16266 D43 -2.07774 -0.00004 0.00000 -0.01361 -0.01361 -2.09135 D44 -2.15716 -0.00001 0.00000 -0.01150 -0.01150 -2.16866 D45 0.00924 -0.00002 0.00000 -0.01246 -0.01246 -0.00322 D46 2.03928 -0.00001 0.00000 -0.01333 -0.01332 2.02596 D47 2.09740 -0.00002 0.00000 -0.01225 -0.01225 2.08515 D48 -2.01938 -0.00004 0.00000 -0.01321 -0.01321 -2.03259 D49 0.01066 -0.00002 0.00000 -0.01407 -0.01407 -0.00342 D50 -0.01323 0.00000 0.00000 0.00430 0.00430 -0.00893 D51 -2.68425 0.00009 0.00000 0.00302 0.00302 -2.68123 D52 3.12421 0.00001 0.00000 0.00545 0.00545 3.12966 D53 0.45319 0.00010 0.00000 0.00417 0.00417 0.45736 D54 0.02006 -0.00002 0.00000 -0.00462 -0.00462 0.01545 D55 -3.11825 -0.00002 0.00000 -0.00552 -0.00552 -3.12377 D56 0.00136 0.00001 0.00000 -0.00224 -0.00224 -0.00088 D57 -2.63572 0.00004 0.00000 -0.00350 -0.00350 -2.63923 D58 2.63799 -0.00001 0.00000 -0.00089 -0.00089 2.63711 D59 0.00091 0.00002 0.00000 -0.00215 -0.00215 -0.00124 D60 -1.76264 0.00010 0.00000 -0.00024 -0.00025 -1.76288 D61 1.94474 0.00019 0.00000 -0.00158 -0.00158 1.94316 D62 0.01093 -0.00003 0.00000 -0.00051 -0.00051 0.01042 D63 -3.12796 0.00003 0.00000 -0.00042 -0.00042 -3.12838 D64 2.68189 -0.00013 0.00000 0.00021 0.00022 2.68210 D65 -0.45700 -0.00008 0.00000 0.00031 0.00031 -0.45669 D66 -1.94604 -0.00021 0.00000 0.00022 0.00022 -1.94582 D67 1.76124 -0.00015 0.00000 -0.00103 -0.00103 1.76022 D68 -0.01921 0.00003 0.00000 0.00322 0.00322 -0.01600 D69 3.12025 -0.00001 0.00000 0.00314 0.00314 3.12339 Item Value Threshold Converged? Maximum Force 0.001103 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.026610 0.001800 NO RMS Displacement 0.006085 0.001200 NO Predicted change in Energy=-8.494178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902288 -1.306298 -0.229497 2 6 0 -1.618504 -1.540855 0.261628 3 6 0 -2.540563 1.008709 0.262836 4 6 0 -3.377076 0.007505 -0.229115 5 1 0 -3.458442 -2.099809 -0.749054 6 1 0 -4.311912 0.261663 -0.749138 7 1 0 -2.796343 2.070929 0.117545 8 1 0 -1.134608 -2.520431 0.116069 9 6 0 -1.618963 0.709540 1.394317 10 1 0 -0.757565 1.431587 1.396215 11 1 0 -2.188519 0.894703 2.348064 12 6 0 -1.099597 -0.721417 1.392414 13 1 0 0.024414 -0.722931 1.389952 14 1 0 -1.413978 -1.229792 2.346868 15 6 0 -0.047572 1.676021 -0.902546 16 6 0 -1.157811 0.818210 -1.399019 17 6 0 -0.682375 -0.509319 -1.402708 18 6 0 0.721232 -0.469971 -0.909761 19 8 0 1.064992 0.862842 -0.605821 20 1 0 -1.918367 1.230507 -2.066254 21 1 0 -1.011303 -1.306589 -2.073333 22 8 0 0.095704 2.873122 -0.710851 23 8 0 1.592692 -1.304947 -0.725287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394389 0.000000 3 C 2.394263 2.711175 0.000000 4 C 1.396962 2.393914 1.394339 0.000000 5 H 1.099503 2.172391 3.395484 2.172033 0.000000 6 H 2.171537 3.394874 2.172521 1.099518 2.510969 7 H 3.396663 3.801716 1.102199 2.171438 4.310965 8 H 2.172148 1.102231 3.801721 3.396804 2.515068 9 C 2.889169 2.519377 1.489664 2.493862 3.983738 10 H 3.839113 3.296045 2.154635 3.395813 4.936363 11 H 3.463769 3.257311 2.117807 2.973489 4.491320 12 C 2.494468 1.489771 2.519060 2.889220 3.471311 13 H 3.395367 2.154366 3.293642 3.837323 4.312937 14 H 2.976335 2.118210 3.259335 3.467036 3.810708 15 C 4.182896 3.764494 2.831682 3.784581 5.090627 16 C 2.987393 2.921503 2.170266 2.636486 3.772293 17 C 2.634315 2.170351 2.920840 2.984266 3.265498 18 C 3.780489 2.827244 3.768393 4.181793 4.489084 19 O 4.537190 3.705587 3.711585 4.539325 5.409184 20 H 3.282858 3.631722 2.420947 2.645496 3.898443 21 H 2.641128 2.423967 3.627248 3.274884 2.893338 22 O 5.165966 4.833985 3.372536 4.528138 6.112565 23 O 4.522239 3.367704 4.838717 5.164040 5.113348 6 7 8 9 10 6 H 0.000000 7 H 2.514265 0.000000 8 H 4.310904 4.882822 0.000000 9 C 3.470875 2.206751 3.507311 0.000000 10 H 4.313310 2.490054 4.171257 1.123994 0.000000 11 H 3.808175 2.593872 4.213748 1.126194 1.800525 12 C 3.983925 3.507340 2.206067 1.522295 2.180007 13 H 4.934456 4.169094 2.489401 2.180064 2.292047 14 H 4.495299 4.216108 2.592347 2.170341 2.901303 15 C 4.495391 2.958425 4.453025 2.946003 2.418292 16 C 3.268095 2.560089 3.666410 2.833231 2.889595 17 C 3.767640 3.665748 2.560425 3.191577 3.406867 18 C 5.088578 4.459244 2.949722 3.489489 3.334710 19 O 5.412305 4.110065 4.099500 3.350771 2.766466 20 H 2.898709 2.499226 4.409802 3.512350 3.657402 21 H 3.886763 4.403855 2.506411 4.056922 4.427161 22 O 5.123306 3.113469 5.593557 3.471729 2.691805 23 O 6.108943 5.600940 3.102168 4.343455 4.184865 11 12 13 14 15 11 H 0.000000 12 C 2.170453 0.000000 13 H 2.903756 1.124016 0.000000 14 H 2.261282 1.126171 1.800436 0.000000 15 C 3.969959 3.481567 3.318990 4.568315 0.000000 16 C 3.887010 3.188407 3.398696 4.276869 1.488273 17 C 4.278790 2.834038 2.888621 3.887627 2.329988 18 C 4.576288 2.945956 2.416242 3.967630 2.279559 19 O 4.394518 3.344887 2.753286 4.386659 1.409647 20 H 4.435308 4.054970 4.419918 5.077709 2.247793 21 H 5.077428 3.515910 3.661653 4.439169 3.345965 22 O 4.299858 4.332803 4.165339 5.335043 1.220789 23 O 5.346167 3.474706 2.696752 4.299285 3.407059 16 17 18 19 20 16 C 0.000000 17 C 1.410102 0.000000 18 C 2.330147 1.488172 0.000000 19 O 2.360510 2.360327 1.409588 0.000000 20 H 1.092537 2.234942 3.346130 3.341926 0.000000 21 H 2.234040 1.092507 2.248445 3.342307 2.694378 22 O 2.503505 3.539064 3.406922 2.234228 2.931174 23 O 3.539347 2.503568 1.220925 2.234289 4.533680 21 22 23 21 H 0.000000 22 O 4.533410 0.000000 23 O 2.932237 4.438180 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305115 0.705438 -0.660949 2 6 0 1.367040 1.356587 0.139266 3 6 0 1.374875 -1.354557 0.128714 4 6 0 2.308765 -0.691507 -0.666519 5 1 0 2.911389 1.267315 -1.385956 6 1 0 2.917787 -1.243623 -1.396724 7 1 0 1.220158 -2.440420 0.020054 8 1 0 1.205124 2.442338 0.040069 9 6 0 0.969881 -0.766544 1.436123 10 1 0 -0.038618 -1.156707 1.742822 11 1 0 1.700137 -1.135704 2.209920 12 6 0 0.963457 0.755728 1.441382 13 1 0 -0.049275 1.135311 1.747488 14 1 0 1.687960 1.125521 2.220235 15 6 0 -1.424679 -1.140373 -0.238769 16 6 0 -0.291825 -0.704432 -1.099904 17 6 0 -0.292587 0.705668 -1.098621 18 6 0 -1.426497 1.139185 -0.237825 19 8 0 -2.078173 -0.001290 0.273617 20 1 0 0.066401 -1.346344 -1.908149 21 1 0 0.066344 1.348034 -1.906152 22 8 0 -1.884544 -2.220124 0.097369 23 8 0 -1.888367 2.218054 0.098889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200326 0.8805270 0.6751237 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5253274811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001631 -0.000113 -0.001823 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504179025629E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025899 0.000213625 0.000001481 2 6 -0.000042742 0.000060018 0.000059937 3 6 -0.000045807 -0.000072799 0.000050806 4 6 -0.000002068 -0.000257595 -0.000156190 5 1 -0.000087521 0.000097538 -0.000002789 6 1 -0.000012809 -0.000077081 0.000019116 7 1 0.000095753 0.000063074 0.000068569 8 1 0.000025690 -0.000007162 -0.000006334 9 6 0.000076808 -0.000077589 0.000040619 10 1 -0.000006309 0.000000029 -0.000031177 11 1 0.000030145 -0.000008894 0.000005631 12 6 -0.000031588 0.000102871 0.000008361 13 1 0.000001234 0.000013263 0.000003090 14 1 -0.000002602 0.000004908 -0.000015343 15 6 0.000020031 0.000484773 0.000122125 16 6 0.000011299 0.000035214 0.000085886 17 6 0.000043796 0.000059550 -0.000039756 18 6 0.000541358 -0.000532409 0.000109568 19 8 -0.000032161 0.000000659 0.000006018 20 1 0.000001597 -0.000062403 -0.000096551 21 1 0.000027664 -0.000062449 -0.000024102 22 8 -0.000038381 -0.000569065 -0.000088430 23 8 -0.000599286 0.000591923 -0.000120535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599286 RMS 0.000176823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850774 RMS 0.000098090 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 16 24 26 27 29 30 31 32 33 34 36 37 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 --- -0.16779 0.00086 0.00487 0.00979 0.00994 Eigenvalues --- 0.01151 0.01277 0.01622 0.01679 0.01917 Eigenvalues --- 0.02037 0.02570 0.03443 0.03512 0.03633 Eigenvalues --- 0.03710 0.03829 0.04209 0.04670 0.04764 Eigenvalues --- 0.04865 0.05120 0.05366 0.05707 0.06395 Eigenvalues --- 0.06972 0.07126 0.07433 0.07616 0.08967 Eigenvalues --- 0.09707 0.10114 0.11073 0.11780 0.13734 Eigenvalues --- 0.14326 0.15399 0.19863 0.22070 0.28342 Eigenvalues --- 0.28997 0.30476 0.31851 0.32085 0.32181 Eigenvalues --- 0.32208 0.32417 0.32944 0.35086 0.35213 Eigenvalues --- 0.36281 0.36736 0.37885 0.40622 0.41304 Eigenvalues --- 0.46886 0.50329 0.52706 0.55465 0.60417 Eigenvalues --- 0.75909 0.99945 1.14606 Eigenvectors required to have negative eigenvalues: R6 R10 A44 A45 D66 1 -0.31958 -0.31930 -0.30907 -0.30593 -0.22253 R2 D61 R20 D58 D57 1 -0.21661 0.21459 0.21071 -0.19296 0.18910 RFO step: Lambda0=8.040138347D-08 Lambda=-4.17958625D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00498852 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63501 0.00003 0.00000 0.00005 0.00005 2.63506 R2 2.63988 -0.00029 0.00000 -0.00028 -0.00029 2.63959 R3 2.07776 -0.00002 0.00000 -0.00003 -0.00003 2.07774 R4 2.08291 0.00002 0.00000 0.00003 0.00003 2.08294 R5 2.81526 0.00000 0.00000 -0.00001 -0.00001 2.81525 R6 4.58063 0.00002 0.00000 -0.00297 -0.00297 4.57766 R7 2.63492 0.00010 0.00000 0.00005 0.00005 2.63497 R8 2.08285 0.00003 0.00000 0.00008 0.00008 2.08293 R9 2.81506 0.00001 0.00000 0.00017 0.00016 2.81522 R10 4.57493 0.00001 0.00000 0.00580 0.00580 4.58073 R11 2.07779 -0.00002 0.00000 -0.00003 -0.00003 2.07776 R12 2.12404 0.00000 0.00000 0.00006 0.00006 2.12410 R13 2.12820 -0.00001 0.00000 -0.00005 -0.00005 2.12815 R14 2.87672 -0.00017 0.00000 -0.00030 -0.00030 2.87642 R15 2.12408 0.00000 0.00000 -0.00003 -0.00003 2.12405 R16 2.12816 -0.00001 0.00000 0.00002 0.00002 2.12817 R17 2.81243 -0.00005 0.00000 -0.00020 -0.00020 2.81223 R18 2.66385 -0.00006 0.00000 -0.00001 -0.00001 2.66384 R19 2.30696 -0.00058 0.00000 -0.00034 -0.00034 2.30662 R20 2.66471 -0.00003 0.00000 0.00008 0.00008 2.66479 R21 2.06460 0.00001 0.00000 0.00013 0.00013 2.06472 R22 2.81224 -0.00005 0.00000 0.00010 0.00010 2.81234 R23 2.06454 0.00001 0.00000 0.00018 0.00019 2.06472 R24 2.66374 -0.00005 0.00000 0.00006 0.00006 2.66380 R25 2.30721 -0.00085 0.00000 -0.00055 -0.00055 2.30667 A1 2.06124 0.00004 0.00000 0.00020 0.00020 2.06144 A2 2.10684 0.00011 0.00000 0.00074 0.00074 2.10758 A3 2.10244 -0.00015 0.00000 -0.00086 -0.00086 2.10158 A4 2.10270 0.00002 0.00000 -0.00005 -0.00005 2.10265 A5 2.08921 0.00000 0.00000 -0.00034 -0.00034 2.08887 A6 1.44556 0.00001 0.00000 0.00375 0.00375 1.44931 A7 2.02212 -0.00002 0.00000 0.00019 0.00018 2.02230 A8 1.41892 -0.00002 0.00000 -0.00311 -0.00311 1.41582 A9 2.20279 0.00000 0.00000 -0.00034 -0.00035 2.20244 A10 2.10165 0.00007 0.00000 0.00092 0.00092 2.10257 A11 2.08856 0.00003 0.00000 0.00066 0.00067 2.08923 A12 1.45105 -0.00002 0.00000 -0.00426 -0.00427 1.44678 A13 2.02332 -0.00009 0.00000 -0.00106 -0.00106 2.02226 A14 1.41469 0.00004 0.00000 0.00310 0.00311 1.41780 A15 2.20202 0.00000 0.00000 0.00046 0.00046 2.20248 A16 2.06179 -0.00004 0.00000 -0.00023 -0.00024 2.06155 A17 2.10161 -0.00005 0.00000 -0.00018 -0.00018 2.10143 A18 2.10711 0.00010 0.00000 0.00052 0.00052 2.10763 A19 1.92452 0.00000 0.00000 -0.00041 -0.00041 1.92411 A20 1.87271 0.00002 0.00000 0.00038 0.00038 1.87309 A21 1.98112 -0.00002 0.00000 0.00020 0.00020 1.98131 A22 1.85514 0.00000 0.00000 -0.00020 -0.00020 1.85494 A23 1.92025 0.00002 0.00000 0.00002 0.00002 1.92028 A24 1.90514 -0.00001 0.00000 0.00000 0.00000 1.90515 A25 1.98139 0.00000 0.00000 -0.00022 -0.00023 1.98116 A26 1.92400 -0.00001 0.00000 0.00030 0.00031 1.92431 A27 1.87314 0.00001 0.00000 -0.00031 -0.00031 1.87284 A28 1.92031 0.00000 0.00000 0.00004 0.00004 1.92034 A29 1.90502 -0.00001 0.00000 0.00008 0.00009 1.90510 A30 1.85501 0.00000 0.00000 0.00012 0.00012 1.85514 A31 1.90339 0.00001 0.00000 -0.00010 -0.00010 1.90329 A32 2.35340 0.00003 0.00000 0.00015 0.00015 2.35356 A33 2.02639 -0.00004 0.00000 -0.00005 -0.00005 2.02633 A34 1.86709 0.00000 0.00000 0.00024 0.00024 1.86733 A35 2.10079 0.00004 0.00000 0.00079 0.00079 2.10158 A36 2.19987 -0.00004 0.00000 -0.00110 -0.00110 2.19877 A37 1.86737 -0.00001 0.00000 -0.00022 -0.00022 1.86716 A38 2.19830 -0.00002 0.00000 0.00085 0.00086 2.19915 A39 2.10203 0.00004 0.00000 -0.00092 -0.00092 2.10110 A40 1.90333 0.00002 0.00000 0.00003 0.00003 1.90336 A41 2.35347 0.00001 0.00000 0.00003 0.00003 2.35350 A42 2.02638 -0.00003 0.00000 -0.00006 -0.00006 2.02632 A43 1.88345 -0.00001 0.00000 0.00004 0.00004 1.88349 A44 1.11162 -0.00010 0.00000 -0.00238 -0.00239 1.10923 A45 1.10923 -0.00009 0.00000 0.00091 0.00090 1.11013 D1 -2.94885 0.00000 0.00000 -0.00030 -0.00030 -2.94914 D2 0.59970 -0.00001 0.00000 0.00024 0.00025 0.59995 D3 -1.63178 -0.00002 0.00000 -0.00159 -0.00159 -1.63337 D4 0.02317 0.00000 0.00000 0.00017 0.00017 0.02334 D5 -2.71146 -0.00001 0.00000 0.00071 0.00071 -2.71075 D6 1.34023 -0.00001 0.00000 -0.00113 -0.00113 1.33911 D7 -0.00056 -0.00001 0.00000 0.00107 0.00107 0.00051 D8 2.97182 0.00003 0.00000 0.00185 0.00185 2.97367 D9 -2.97302 -0.00004 0.00000 0.00044 0.00044 -2.97257 D10 -0.00064 0.00000 0.00000 0.00123 0.00123 0.00058 D11 -0.57215 0.00001 0.00000 -0.00332 -0.00332 -0.57548 D12 -2.73558 0.00001 0.00000 -0.00344 -0.00344 -2.73902 D13 1.53447 0.00001 0.00000 -0.00357 -0.00357 1.53090 D14 2.95826 0.00000 0.00000 -0.00276 -0.00276 2.95550 D15 0.79482 -0.00001 0.00000 -0.00287 -0.00287 0.79195 D16 -1.21830 -0.00001 0.00000 -0.00300 -0.00301 -1.22131 D17 1.24043 0.00004 0.00000 0.00158 0.00157 1.24200 D18 -0.92300 0.00003 0.00000 0.00146 0.00146 -0.92154 D19 -2.93613 0.00003 0.00000 0.00133 0.00133 -2.93480 D20 1.93329 -0.00003 0.00000 -0.00578 -0.00578 1.92751 D21 -2.21293 -0.00001 0.00000 -0.00605 -0.00605 -2.21899 D22 -0.19232 -0.00005 0.00000 -0.00817 -0.00818 -0.20050 D23 2.94934 0.00002 0.00000 -0.00053 -0.00054 2.94880 D24 -0.02248 0.00000 0.00000 -0.00125 -0.00125 -0.02373 D25 -0.60032 0.00002 0.00000 0.00069 0.00069 -0.59964 D26 2.71104 -0.00001 0.00000 -0.00003 -0.00003 2.71101 D27 1.63351 0.00001 0.00000 -0.00125 -0.00126 1.63226 D28 -1.33830 -0.00001 0.00000 -0.00197 -0.00197 -1.34028 D29 2.73974 -0.00002 0.00000 -0.00388 -0.00388 2.73586 D30 -1.53013 -0.00001 0.00000 -0.00412 -0.00412 -1.53426 D31 0.57618 -0.00002 0.00000 -0.00374 -0.00374 0.57245 D32 -0.79221 0.00001 0.00000 -0.00228 -0.00228 -0.79450 D33 1.22110 0.00002 0.00000 -0.00253 -0.00253 1.21857 D34 -2.95577 0.00001 0.00000 -0.00214 -0.00214 -2.95791 D35 0.92032 -0.00001 0.00000 0.00139 0.00140 0.92171 D36 2.93363 -0.00001 0.00000 0.00115 0.00116 2.93478 D37 -1.24324 -0.00002 0.00000 0.00154 0.00154 -1.24170 D38 -1.92560 -0.00002 0.00000 -0.00544 -0.00544 -1.93104 D39 2.22212 -0.00009 0.00000 -0.00676 -0.00676 2.21536 D40 0.20326 0.00000 0.00000 -0.00780 -0.00780 0.19546 D41 -0.00278 0.00001 0.00000 0.00483 0.00482 0.00205 D42 2.16266 0.00001 0.00000 0.00509 0.00509 2.16775 D43 -2.09135 0.00001 0.00000 0.00530 0.00530 -2.08605 D44 -2.16866 0.00002 0.00000 0.00520 0.00520 -2.16345 D45 -0.00322 0.00002 0.00000 0.00547 0.00547 0.00225 D46 2.02596 0.00001 0.00000 0.00568 0.00568 2.03164 D47 2.08515 0.00002 0.00000 0.00543 0.00543 2.09059 D48 -2.03259 0.00001 0.00000 0.00570 0.00570 -2.02690 D49 -0.00342 0.00001 0.00000 0.00591 0.00591 0.00249 D50 -0.00893 0.00000 0.00000 -0.00149 -0.00149 -0.01041 D51 -2.68123 0.00002 0.00000 -0.00099 -0.00100 -2.68223 D52 3.12966 -0.00001 0.00000 -0.00135 -0.00135 3.12831 D53 0.45736 0.00001 0.00000 -0.00086 -0.00086 0.45650 D54 0.01545 0.00001 0.00000 0.00087 0.00087 0.01631 D55 -3.12377 0.00001 0.00000 0.00076 0.00076 -3.12301 D56 -0.00088 0.00000 0.00000 0.00146 0.00146 0.00058 D57 -2.63923 -0.00003 0.00000 0.00236 0.00236 -2.63687 D58 2.63711 0.00001 0.00000 0.00162 0.00162 2.63873 D59 -0.00124 -0.00002 0.00000 0.00252 0.00252 0.00128 D60 -1.76288 0.00008 0.00000 0.00210 0.00209 -1.76079 D61 1.94316 0.00008 0.00000 0.00216 0.00215 1.94531 D62 0.01042 0.00001 0.00000 -0.00098 -0.00098 0.00944 D63 -3.12838 -0.00001 0.00000 -0.00079 -0.00079 -3.12917 D64 2.68210 0.00002 0.00000 -0.00122 -0.00122 2.68089 D65 -0.45669 0.00000 0.00000 -0.00103 -0.00103 -0.45772 D66 -1.94582 -0.00003 0.00000 0.00094 0.00095 -1.94486 D67 1.76022 -0.00004 0.00000 0.00168 0.00169 1.76190 D68 -0.01600 -0.00001 0.00000 0.00004 0.00004 -0.01595 D69 3.12339 0.00000 0.00000 -0.00011 -0.00011 3.12328 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.015421 0.001800 NO RMS Displacement 0.004990 0.001200 NO Predicted change in Energy=-2.049777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903721 -1.304524 -0.230763 2 6 0 -1.620375 -1.541948 0.260199 3 6 0 -2.538064 1.009008 0.264243 4 6 0 -3.376618 0.009798 -0.228359 5 1 0 -3.461828 -2.095888 -0.751472 6 1 0 -4.311904 0.265585 -0.746743 7 1 0 -2.791157 2.072142 0.120634 8 1 0 -1.138154 -2.522163 0.113285 9 6 0 -1.614990 0.707508 1.394017 10 1 0 -0.750941 1.426435 1.392758 11 1 0 -2.181199 0.896081 2.349057 12 6 0 -1.100931 -0.725198 1.392675 13 1 0 0.023052 -0.730877 1.393111 14 1 0 -1.419790 -1.233080 2.345914 15 6 0 -0.052201 1.678410 -0.905982 16 6 0 -1.159471 0.816093 -1.400959 17 6 0 -0.680309 -0.510146 -1.401204 18 6 0 0.722250 -0.465620 -0.905563 19 8 0 1.061896 0.868995 -0.604778 20 1 0 -1.921048 1.223584 -2.070089 21 1 0 -1.004573 -1.310061 -2.071112 22 8 0 0.087894 2.876327 -0.718220 23 8 0 1.595432 -1.297484 -0.717126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394414 0.000000 3 C 2.393986 2.711005 0.000000 4 C 1.396811 2.393949 1.394365 0.000000 5 H 1.099490 2.172850 3.394908 2.171363 0.000000 6 H 2.171280 3.394913 2.172850 1.099503 2.509822 7 H 3.396767 3.801559 1.102240 2.172056 4.310782 8 H 2.172151 1.102244 3.801540 3.396803 2.515746 9 C 2.889465 2.519052 1.489751 2.494442 3.984089 10 H 3.837762 3.293918 2.154437 3.395448 4.934915 11 H 3.467012 3.259116 2.118148 2.976172 4.495016 12 C 2.494237 1.489766 2.519163 2.889070 3.471310 13 H 3.395886 2.154571 3.295582 3.838688 4.313570 14 H 2.974293 2.117980 3.257430 3.464218 3.808958 15 C 4.181505 3.766942 2.827904 3.780898 5.088689 16 C 2.984758 2.920998 2.170399 2.634548 3.768595 17 C 2.635247 2.169931 2.921095 2.985965 3.267044 18 C 3.782431 2.829377 3.764655 4.181549 4.493109 19 O 4.537641 3.708828 3.706010 4.536554 5.410742 20 H 3.277208 3.628886 2.424017 2.642712 3.889941 21 H 2.644556 2.422394 3.630917 3.280908 2.897770 22 O 5.164000 4.837007 3.368645 4.523251 6.109383 23 O 4.525370 3.369917 4.834127 5.164219 5.120010 6 7 8 9 10 6 H 0.000000 7 H 2.515683 0.000000 8 H 4.310902 4.882633 0.000000 9 C 3.471526 2.206150 3.506910 0.000000 10 H 4.313408 2.489521 4.168742 1.124028 0.000000 11 H 3.810696 2.592495 4.215568 1.126167 1.800394 12 C 3.983605 3.507144 2.206197 1.522138 2.179912 13 H 4.935966 4.170837 2.488987 2.179940 2.291955 14 H 4.491642 4.213906 2.593393 2.170274 2.903254 15 C 4.490712 2.951414 4.456794 2.945328 2.415768 16 C 3.266326 2.560333 3.665698 2.833933 2.888645 17 C 3.770750 3.666044 2.559592 3.188977 3.400230 18 C 5.089459 4.453913 2.954408 3.482383 3.321512 19 O 5.409434 4.101195 4.105580 3.344694 2.754499 20 H 2.895720 2.505276 4.405753 3.515685 3.660821 21 H 3.895516 4.408506 2.501724 4.055898 4.421666 22 O 5.116152 3.104726 5.598061 3.473491 2.694821 23 O 6.110702 5.594496 3.108361 4.334020 4.168550 11 12 13 14 15 11 H 0.000000 12 C 2.170298 0.000000 13 H 2.901646 1.123998 0.000000 14 H 2.261212 1.126180 1.800510 0.000000 15 C 3.967360 3.487261 3.331089 4.574047 0.000000 16 C 3.887536 3.191142 3.405628 4.278543 1.488167 17 C 4.277219 2.833536 2.889920 3.887205 2.330138 18 C 4.569113 2.945041 2.417259 3.968556 2.279614 19 O 4.386745 3.347997 2.762308 4.391363 1.409641 20 H 4.438894 4.057225 4.426420 5.078143 2.248244 21 H 5.078326 3.514138 3.659550 4.437166 3.345968 22 O 4.298644 4.340525 4.180173 5.343150 1.220609 23 O 5.336305 3.471187 2.691936 4.298596 3.406803 16 17 18 19 20 16 C 0.000000 17 C 1.410144 0.000000 18 C 2.330039 1.488226 0.000000 19 O 2.360333 2.360425 1.409620 0.000000 20 H 1.092604 2.234426 3.346126 3.342278 0.000000 21 H 2.234642 1.092605 2.248000 3.341962 2.694305 22 O 2.503322 3.539040 3.406775 2.234039 2.931717 23 O 3.538972 2.503370 1.220636 2.234036 4.533423 21 22 23 21 H 0.000000 22 O 4.533172 0.000000 23 O 2.931460 4.437721 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307658 0.694172 -0.665282 2 6 0 1.372854 1.354614 0.131178 3 6 0 1.368302 -1.356380 0.137224 4 6 0 2.305477 -0.702633 -0.661882 5 1 0 2.916603 1.248025 -1.394193 6 1 0 2.913171 -1.261787 -1.387803 7 1 0 1.207842 -2.442169 0.035998 8 1 0 1.215812 2.440446 0.025110 9 6 0 0.963943 -0.758312 1.440361 10 1 0 -0.048158 -1.139928 1.746072 11 1 0 1.689114 -1.128325 2.218479 12 6 0 0.967981 0.763819 1.437486 13 1 0 -0.041338 1.152016 1.744000 14 1 0 1.697068 1.132865 2.212417 15 6 0 -1.426152 -1.139183 -0.238133 16 6 0 -0.292508 -0.705674 -1.099273 17 6 0 -0.291452 0.704469 -1.100078 18 6 0 -1.424053 1.140430 -0.238701 19 8 0 -2.077326 0.001365 0.273932 20 1 0 0.065698 -1.348314 -1.907040 21 1 0 0.066578 1.345991 -1.908812 22 8 0 -1.888132 -2.217714 0.098366 23 8 0 -1.883878 2.220005 0.097499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200538 0.8808559 0.6753932 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5570912656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001719 0.000059 0.001161 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504195862627E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041264 0.000086753 -0.000003535 2 6 0.000037902 0.000025566 -0.000010183 3 6 0.000040986 -0.000001587 -0.000034705 4 6 -0.000023469 -0.000143578 -0.000016574 5 1 -0.000022326 0.000025130 0.000004472 6 1 0.000009427 -0.000019951 -0.000004341 7 1 0.000016049 0.000017170 0.000012129 8 1 0.000008999 -0.000002497 0.000022606 9 6 0.000017388 -0.000012892 0.000014921 10 1 -0.000000458 -0.000001615 0.000001704 11 1 -0.000003103 -0.000008048 -0.000005402 12 6 -0.000033729 0.000024285 0.000005698 13 1 0.000000306 0.000001066 -0.000014575 14 1 0.000013169 0.000006880 0.000002444 15 6 0.000021062 0.000133187 0.000022261 16 6 -0.000026735 0.000033245 0.000010399 17 6 0.000012920 -0.000050353 0.000027367 18 6 0.000142186 -0.000130989 0.000033945 19 8 -0.000006582 -0.000005602 -0.000001699 20 1 0.000019202 -0.000006692 0.000009060 21 1 -0.000016635 0.000038915 -0.000024588 22 8 -0.000015507 -0.000160622 -0.000020387 23 8 -0.000149789 0.000152228 -0.000031019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160622 RMS 0.000051118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215683 RMS 0.000028436 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 16 24 26 27 28 29 30 31 32 33 34 36 37 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 --- -0.16668 0.00123 0.00537 0.00840 0.01020 Eigenvalues --- 0.01109 0.01290 0.01612 0.01629 0.01937 Eigenvalues --- 0.02057 0.02627 0.03439 0.03515 0.03632 Eigenvalues --- 0.03713 0.03832 0.04200 0.04684 0.04799 Eigenvalues --- 0.04867 0.05166 0.05465 0.05738 0.06492 Eigenvalues --- 0.06985 0.07132 0.07441 0.07622 0.08994 Eigenvalues --- 0.09718 0.10117 0.11078 0.11781 0.13742 Eigenvalues --- 0.14321 0.15398 0.19899 0.22065 0.28358 Eigenvalues --- 0.28999 0.30494 0.31852 0.32085 0.32181 Eigenvalues --- 0.32209 0.32420 0.32943 0.35081 0.35208 Eigenvalues --- 0.36280 0.36773 0.37886 0.40613 0.41349 Eigenvalues --- 0.46949 0.50352 0.52739 0.55467 0.60604 Eigenvalues --- 0.75967 1.00068 1.14649 Eigenvectors required to have negative eigenvalues: R6 R10 A44 A45 D61 1 -0.32332 -0.32016 -0.31170 -0.29875 0.21875 D66 R2 R20 D58 D57 1 -0.21476 -0.21449 0.21038 -0.19756 0.19313 RFO step: Lambda0=5.327649916D-08 Lambda=-1.06945301D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00290116 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63506 0.00003 0.00000 -0.00007 -0.00007 2.63499 R2 2.63959 -0.00012 0.00000 -0.00023 -0.00023 2.63936 R3 2.07774 -0.00001 0.00000 0.00000 0.00000 2.07773 R4 2.08294 0.00000 0.00000 0.00003 0.00003 2.08297 R5 2.81525 -0.00001 0.00000 0.00001 0.00001 2.81526 R6 4.57766 0.00000 0.00000 0.00477 0.00477 4.58243 R7 2.63497 0.00006 0.00000 0.00014 0.00014 2.63511 R8 2.08293 0.00001 0.00000 0.00006 0.00006 2.08299 R9 2.81522 0.00000 0.00000 0.00012 0.00012 2.81534 R10 4.58073 -0.00003 0.00000 -0.00044 -0.00044 4.58029 R11 2.07776 -0.00001 0.00000 -0.00007 -0.00007 2.07769 R12 2.12410 0.00000 0.00000 -0.00002 -0.00002 2.12409 R13 2.12815 0.00000 0.00000 -0.00002 -0.00002 2.12812 R14 2.87642 -0.00005 0.00000 -0.00024 -0.00024 2.87618 R15 2.12405 0.00000 0.00000 0.00009 0.00009 2.12414 R16 2.12817 0.00000 0.00000 -0.00008 -0.00008 2.12809 R17 2.81223 -0.00001 0.00000 0.00011 0.00011 2.81234 R18 2.66384 -0.00001 0.00000 -0.00002 -0.00002 2.66382 R19 2.30662 -0.00016 0.00000 -0.00033 -0.00033 2.30629 R20 2.66479 0.00001 0.00000 0.00001 0.00001 2.66479 R21 2.06472 -0.00001 0.00000 -0.00001 -0.00001 2.06471 R22 2.81234 -0.00001 0.00000 -0.00013 -0.00013 2.81221 R23 2.06472 -0.00001 0.00000 -0.00005 -0.00005 2.06467 R24 2.66380 -0.00002 0.00000 0.00007 0.00007 2.66386 R25 2.30667 -0.00022 0.00000 -0.00047 -0.00047 2.30620 A1 2.06144 0.00001 0.00000 0.00027 0.00026 2.06171 A2 2.10758 0.00003 0.00000 0.00042 0.00042 2.10799 A3 2.10158 -0.00004 0.00000 -0.00069 -0.00069 2.10089 A4 2.10265 0.00001 0.00000 -0.00009 -0.00009 2.10256 A5 2.08887 0.00000 0.00000 0.00059 0.00059 2.08945 A6 1.44931 0.00000 0.00000 -0.00152 -0.00152 1.44779 A7 2.02230 -0.00001 0.00000 -0.00023 -0.00023 2.02207 A8 1.41582 0.00001 0.00000 0.00185 0.00185 1.41767 A9 2.20244 0.00000 0.00000 -0.00100 -0.00100 2.20144 A10 2.10257 0.00002 0.00000 0.00045 0.00045 2.10302 A11 2.08923 0.00000 0.00000 -0.00033 -0.00034 2.08889 A12 1.44678 0.00002 0.00000 0.00157 0.00157 1.44835 A13 2.02226 -0.00002 0.00000 -0.00049 -0.00049 2.02177 A14 1.41780 0.00000 0.00000 -0.00083 -0.00083 1.41697 A15 2.20248 -0.00001 0.00000 0.00032 0.00032 2.20280 A16 2.06155 -0.00001 0.00000 -0.00028 -0.00029 2.06127 A17 2.10143 -0.00002 0.00000 -0.00033 -0.00033 2.10110 A18 2.10763 0.00002 0.00000 0.00058 0.00058 2.10821 A19 1.92411 0.00000 0.00000 -0.00005 -0.00005 1.92406 A20 1.87309 0.00001 0.00000 -0.00020 -0.00020 1.87289 A21 1.98131 -0.00001 0.00000 -0.00009 -0.00009 1.98122 A22 1.85494 0.00000 0.00000 0.00030 0.00030 1.85524 A23 1.92028 0.00000 0.00000 -0.00005 -0.00005 1.92023 A24 1.90515 0.00000 0.00000 0.00012 0.00012 1.90526 A25 1.98116 0.00000 0.00000 0.00007 0.00007 1.98123 A26 1.92431 0.00000 0.00000 -0.00027 -0.00027 1.92404 A27 1.87284 0.00001 0.00000 0.00045 0.00045 1.87329 A28 1.92034 0.00000 0.00000 -0.00026 -0.00026 1.92009 A29 1.90510 0.00000 0.00000 0.00033 0.00033 1.90543 A30 1.85514 0.00000 0.00000 -0.00033 -0.00033 1.85481 A31 1.90329 0.00001 0.00000 0.00000 0.00000 1.90329 A32 2.35356 0.00000 0.00000 0.00006 0.00006 2.35362 A33 2.02633 -0.00001 0.00000 -0.00006 -0.00006 2.02627 A34 1.86733 -0.00001 0.00000 -0.00012 -0.00012 1.86721 A35 2.10158 0.00002 0.00000 0.00009 0.00009 2.10168 A36 2.19877 -0.00002 0.00000 -0.00041 -0.00041 2.19836 A37 1.86716 0.00000 0.00000 0.00016 0.00016 1.86732 A38 2.19915 -0.00002 0.00000 -0.00046 -0.00046 2.19869 A39 2.10110 0.00002 0.00000 0.00042 0.00042 2.10152 A40 1.90336 0.00000 0.00000 -0.00010 -0.00010 1.90326 A41 2.35350 0.00001 0.00000 0.00011 0.00011 2.35361 A42 2.02632 -0.00001 0.00000 -0.00001 -0.00001 2.02631 A43 1.88349 0.00000 0.00000 0.00006 0.00006 1.88355 A44 1.10923 -0.00003 0.00000 0.00012 0.00011 1.10935 A45 1.11013 -0.00005 0.00000 -0.00084 -0.00084 1.10929 D1 -2.94914 0.00000 0.00000 0.00005 0.00005 -2.94909 D2 0.59995 0.00001 0.00000 -0.00065 -0.00065 0.59930 D3 -1.63337 0.00001 0.00000 0.00131 0.00131 -1.63206 D4 0.02334 -0.00001 0.00000 -0.00008 -0.00008 0.02325 D5 -2.71075 0.00000 0.00000 -0.00079 -0.00079 -2.71154 D6 1.33911 0.00000 0.00000 0.00118 0.00118 1.34029 D7 0.00051 0.00000 0.00000 -0.00116 -0.00116 -0.00065 D8 2.97367 0.00000 0.00000 -0.00136 -0.00136 2.97231 D9 -2.97257 -0.00001 0.00000 -0.00113 -0.00113 -2.97371 D10 0.00058 -0.00001 0.00000 -0.00133 -0.00133 -0.00075 D11 -0.57548 0.00000 0.00000 0.00403 0.00403 -0.57144 D12 -2.73902 0.00000 0.00000 0.00452 0.00452 -2.73450 D13 1.53090 0.00000 0.00000 0.00480 0.00480 1.53570 D14 2.95550 0.00000 0.00000 0.00334 0.00333 2.95883 D15 0.79195 0.00001 0.00000 0.00383 0.00383 0.79578 D16 -1.22131 0.00000 0.00000 0.00410 0.00410 -1.21721 D17 1.24200 0.00000 0.00000 0.00157 0.00157 1.24358 D18 -0.92154 0.00000 0.00000 0.00206 0.00206 -0.91948 D19 -2.93480 0.00000 0.00000 0.00234 0.00234 -2.93246 D20 1.92751 0.00002 0.00000 0.00246 0.00246 1.92997 D21 -2.21899 0.00002 0.00000 0.00232 0.00232 -2.21667 D22 -0.20050 0.00001 0.00000 0.00321 0.00321 -0.19729 D23 2.94880 0.00001 0.00000 0.00087 0.00087 2.94967 D24 -0.02373 0.00001 0.00000 0.00117 0.00117 -0.02257 D25 -0.59964 0.00000 0.00000 -0.00029 -0.00029 -0.59992 D26 2.71101 0.00000 0.00000 0.00001 0.00001 2.71102 D27 1.63226 0.00000 0.00000 0.00098 0.00098 1.63323 D28 -1.34028 0.00000 0.00000 0.00127 0.00127 -1.33900 D29 2.73586 0.00000 0.00000 0.00352 0.00352 2.73938 D30 -1.53426 0.00001 0.00000 0.00374 0.00373 -1.53052 D31 0.57245 0.00000 0.00000 0.00369 0.00369 0.57613 D32 -0.79450 0.00000 0.00000 0.00263 0.00263 -0.79187 D33 1.21857 0.00001 0.00000 0.00284 0.00284 1.22141 D34 -2.95791 0.00000 0.00000 0.00279 0.00279 -2.95512 D35 0.92171 -0.00001 0.00000 0.00129 0.00129 0.92300 D36 2.93478 -0.00001 0.00000 0.00150 0.00150 2.93628 D37 -1.24170 -0.00001 0.00000 0.00145 0.00145 -1.24025 D38 -1.93104 0.00001 0.00000 0.00185 0.00185 -1.92919 D39 2.21536 -0.00001 0.00000 0.00159 0.00159 2.21695 D40 0.19546 0.00002 0.00000 0.00275 0.00275 0.19821 D41 0.00205 0.00000 0.00000 -0.00514 -0.00514 -0.00309 D42 2.16775 -0.00001 0.00000 -0.00563 -0.00563 2.16211 D43 -2.08605 -0.00001 0.00000 -0.00599 -0.00599 -2.09203 D44 -2.16345 0.00000 0.00000 -0.00497 -0.00497 -2.16842 D45 0.00225 0.00000 0.00000 -0.00547 -0.00547 -0.00322 D46 2.03164 0.00000 0.00000 -0.00582 -0.00582 2.02582 D47 2.09059 0.00000 0.00000 -0.00537 -0.00537 2.08522 D48 -2.02690 -0.00001 0.00000 -0.00587 -0.00587 -2.03276 D49 0.00249 -0.00001 0.00000 -0.00622 -0.00622 -0.00372 D50 -0.01041 0.00000 0.00000 0.00111 0.00111 -0.00931 D51 -2.68223 0.00001 0.00000 0.00204 0.00204 -2.68018 D52 3.12831 0.00000 0.00000 0.00089 0.00089 3.12920 D53 0.45650 0.00001 0.00000 0.00183 0.00183 0.45832 D54 0.01631 0.00000 0.00000 -0.00067 -0.00067 0.01564 D55 -3.12301 0.00000 0.00000 -0.00050 -0.00050 -3.12352 D56 0.00058 0.00000 0.00000 -0.00106 -0.00106 -0.00048 D57 -2.63687 0.00000 0.00000 -0.00145 -0.00145 -2.63832 D58 2.63873 0.00000 0.00000 -0.00188 -0.00188 2.63685 D59 0.00128 0.00000 0.00000 -0.00227 -0.00227 -0.00099 D60 -1.76079 0.00001 0.00000 -0.00065 -0.00065 -1.76144 D61 1.94531 0.00002 0.00000 0.00035 0.00035 1.94566 D62 0.00944 0.00000 0.00000 0.00068 0.00068 0.01012 D63 -3.12917 0.00000 0.00000 0.00042 0.00042 -3.12875 D64 2.68089 -0.00001 0.00000 0.00075 0.00075 2.68164 D65 -0.45772 -0.00001 0.00000 0.00049 0.00049 -0.45723 D66 -1.94486 -0.00003 0.00000 -0.00005 -0.00004 -1.94491 D67 1.76190 -0.00002 0.00000 -0.00037 -0.00037 1.76153 D68 -0.01595 0.00000 0.00000 0.00001 0.00001 -0.01594 D69 3.12328 0.00000 0.00000 0.00022 0.00022 3.12350 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.011782 0.001800 NO RMS Displacement 0.002901 0.001200 NO Predicted change in Energy=-5.080391D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903505 -1.304921 -0.229709 2 6 0 -1.620100 -1.541414 0.261445 3 6 0 -2.539028 1.008961 0.263348 4 6 0 -3.376951 0.009075 -0.229175 5 1 0 -3.461796 -2.096771 -0.749477 6 1 0 -4.311721 0.263577 -0.749041 7 1 0 -2.792185 2.072071 0.119437 8 1 0 -1.137737 -2.521756 0.115712 9 6 0 -1.617420 0.708316 1.394628 10 1 0 -0.755227 1.429452 1.395995 11 1 0 -2.186265 0.894044 2.348642 12 6 0 -1.099657 -0.722919 1.392210 13 1 0 0.024381 -0.725366 1.388954 14 1 0 -1.413555 -1.231393 2.346732 15 6 0 -0.050465 1.676919 -0.903599 16 6 0 -1.158638 0.816672 -1.400329 17 6 0 -0.680903 -0.510085 -1.402478 18 6 0 0.721982 -0.467905 -0.907753 19 8 0 1.063054 0.865872 -0.604707 20 1 0 -1.919065 1.225809 -2.069753 21 1 0 -1.007028 -1.308597 -2.073112 22 8 0 0.090786 2.874099 -0.713163 23 8 0 1.594293 -1.300759 -0.721284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394378 0.000000 3 C 2.393742 2.710876 0.000000 4 C 1.396688 2.394004 1.394441 0.000000 5 H 1.099488 2.173069 3.394538 2.170829 0.000000 6 H 2.170937 3.394687 2.173239 1.099466 2.508708 7 H 3.396818 3.801477 1.102271 2.172426 4.310758 8 H 2.172081 1.102262 3.801496 3.396783 2.516031 9 C 2.888877 2.519007 1.489814 2.494319 3.983393 10 H 3.838594 3.295642 2.154449 3.395893 4.935870 11 H 3.463780 3.257052 2.118041 2.974230 4.491135 12 C 2.494637 1.489773 2.519033 2.889771 3.471886 13 H 3.395360 2.154421 3.293319 3.837552 4.313592 14 H 2.977147 2.118299 3.259810 3.468282 3.811912 15 C 4.181547 3.765468 2.828583 3.781806 5.089368 16 C 2.985979 2.921474 2.170316 2.635285 3.770450 17 C 2.635737 2.171260 2.921490 2.985773 3.267621 18 C 3.782128 2.829274 3.766536 4.182013 4.492466 19 O 4.537241 3.707366 3.707963 4.537485 5.410405 20 H 3.280164 3.630618 2.423785 2.644541 3.893929 21 H 2.644763 2.424916 3.630033 3.279161 2.898122 22 O 5.163692 4.834641 3.368714 4.524136 6.109968 23 O 4.524583 3.369865 4.836181 5.164407 5.118444 6 7 8 9 10 6 H 0.000000 7 H 2.516723 0.000000 8 H 4.310458 4.882669 0.000000 9 C 3.471652 2.205905 3.507005 0.000000 10 H 4.313826 2.488324 4.171028 1.124017 0.000000 11 H 3.809290 2.593114 4.213439 1.126154 1.800574 12 C 3.984405 3.506647 2.206062 1.522011 2.179758 13 H 4.934654 4.167778 2.489715 2.179676 2.291523 14 H 4.496455 4.215962 2.592018 2.170376 2.901274 15 C 4.492185 2.952927 4.455337 2.945401 2.417864 16 C 3.266807 2.560116 3.666595 2.834432 2.890963 17 C 3.769400 3.666233 2.561331 3.191452 3.405698 18 C 5.089049 4.456003 2.953699 3.486725 3.330070 19 O 5.410342 4.103921 4.103475 3.347702 2.761626 20 H 2.897408 2.504206 4.408058 3.515782 3.661611 21 H 3.891772 4.407150 2.505951 4.057799 4.426626 22 O 5.118416 3.106121 5.595673 3.471508 2.692823 23 O 6.109740 5.596783 3.107311 4.339189 4.178177 11 12 13 14 15 11 H 0.000000 12 C 2.170264 0.000000 13 H 2.903523 1.124046 0.000000 14 H 2.261541 1.126139 1.800295 0.000000 15 C 3.968830 3.482925 3.321502 4.569567 0.000000 16 C 3.888031 3.189372 3.399635 4.277852 1.488225 17 C 4.278854 2.833891 2.887190 3.887626 2.330090 18 C 4.573501 2.945035 2.414083 3.966750 2.279685 19 O 4.391030 3.345034 2.754190 4.386697 1.409631 20 H 4.438882 4.056372 4.421168 5.079244 2.248351 21 H 5.078792 3.515687 3.659216 4.439171 3.346054 22 O 4.298864 4.334546 4.168868 5.336766 1.220433 23 O 5.341743 3.472481 2.692360 4.297055 3.406616 16 17 18 19 20 16 C 0.000000 17 C 1.410149 0.000000 18 C 2.330129 1.488159 0.000000 19 O 2.360371 2.360314 1.409655 0.000000 20 H 1.092598 2.234196 3.345750 3.341998 0.000000 21 H 2.234366 1.092579 2.248177 3.342120 2.693518 22 O 2.503250 3.538836 3.406650 2.233841 2.932012 23 O 3.538820 2.503140 1.220387 2.233852 4.532726 21 22 23 21 H 0.000000 22 O 4.533167 0.000000 23 O 2.931616 4.437346 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306253 0.700937 -0.662444 2 6 0 1.369592 1.356328 0.135942 3 6 0 1.371990 -1.354545 0.132634 4 6 0 2.307357 -0.695750 -0.664576 5 1 0 2.914542 1.258446 -1.389109 6 1 0 2.915896 -1.250258 -1.393292 7 1 0 1.214023 -2.440440 0.028324 8 1 0 1.210300 2.442225 0.033790 9 6 0 0.967675 -0.762039 1.438394 10 1 0 -0.041835 -1.149483 1.745301 11 1 0 1.696665 -1.130568 2.213623 12 6 0 0.964070 0.759967 1.439525 13 1 0 -0.048323 1.142030 1.743773 14 1 0 1.688366 1.130953 2.217956 15 6 0 -1.423955 -1.140588 -0.238566 16 6 0 -0.291646 -0.704517 -1.100269 17 6 0 -0.292951 0.705631 -1.099743 18 6 0 -1.426392 1.139095 -0.238326 19 8 0 -2.077409 -0.001512 0.273845 20 1 0 0.066425 -1.345426 -1.909461 21 1 0 0.064640 1.348091 -1.907890 22 8 0 -1.883481 -2.219959 0.097964 23 8 0 -1.888192 2.217385 0.098386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200916 0.8807672 0.6753986 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5546478400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000954 0.000003 -0.000945 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504193276908E-01 A.U. after 12 cycles NFock= 11 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 0.000097708 -0.000107087 -0.000004410 2 6 -0.000065043 -0.000024325 -0.000024152 3 6 -0.000094329 0.000007415 0.000016411 4 6 0.000091410 0.000153938 0.000034404 5 1 0.000026983 -0.000032511 0.000001744 6 1 -0.000006794 0.000037348 0.000015937 7 1 -0.000007446 -0.000022407 -0.000029249 8 1 0.000018532 0.000024065 -0.000014346 9 6 -0.000012068 0.000020695 -0.000060307 10 1 -0.000001195 0.000003299 -0.000002850 11 1 0.000005344 0.000004763 0.000005952 12 6 0.000028131 -0.000034942 -0.000036692 13 1 0.000001073 -0.000021113 0.000022729 14 1 -0.000032411 0.000004518 -0.000003376 15 6 -0.000018164 -0.000201387 -0.000047574 16 6 0.000039198 -0.000089812 -0.000019702 17 6 -0.000044389 0.000072760 -0.000012134 18 6 -0.000228060 0.000196336 -0.000026597 19 8 -0.000006991 0.000006378 0.000013457 20 1 -0.000014563 0.000018805 0.000045803 21 1 -0.000024620 -0.000013693 0.000054653 22 8 0.000013179 0.000217040 0.000033402 23 8 0.000234517 -0.000220085 0.000036897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234517 RMS 0.000075793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323463 RMS 0.000040144 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 16 24 26 27 29 30 31 32 33 34 36 37 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 --- -0.16499 -0.00011 0.00373 0.00889 0.00965 Eigenvalues --- 0.01110 0.01268 0.01599 0.01707 0.01958 Eigenvalues --- 0.02084 0.02639 0.03431 0.03513 0.03638 Eigenvalues --- 0.03728 0.03833 0.04191 0.04702 0.04787 Eigenvalues --- 0.04950 0.05186 0.05511 0.05764 0.06525 Eigenvalues --- 0.06994 0.07133 0.07443 0.07613 0.09023 Eigenvalues --- 0.09745 0.10152 0.11123 0.11792 0.13763 Eigenvalues --- 0.14313 0.15398 0.19991 0.22065 0.28343 Eigenvalues --- 0.29003 0.30509 0.31852 0.32086 0.32181 Eigenvalues --- 0.32213 0.32430 0.32946 0.35076 0.35210 Eigenvalues --- 0.36280 0.36787 0.37887 0.40685 0.41376 Eigenvalues --- 0.47123 0.50445 0.52748 0.55472 0.60866 Eigenvalues --- 0.76143 1.00885 1.14644 Eigenvectors required to have negative eigenvalues: R6 R10 A44 A45 D61 1 -0.32501 -0.32290 -0.31058 -0.29796 0.21617 D66 R2 R20 D58 D57 1 -0.21594 -0.21207 0.20935 -0.19690 0.19215 RFO step: Lambda0=1.535440396D-08 Lambda=-1.05862802D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06216106 RMS(Int)= 0.00222289 Iteration 2 RMS(Cart)= 0.00258025 RMS(Int)= 0.00083973 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00083972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 -0.00010 0.00000 0.00259 0.00235 2.63735 R2 2.63936 0.00014 0.00000 -0.00817 -0.00892 2.63044 R3 2.07773 0.00001 0.00000 -0.00075 -0.00075 2.07698 R4 2.08297 -0.00001 0.00000 -0.00028 -0.00028 2.08269 R5 2.81526 -0.00003 0.00000 0.00233 0.00235 2.81761 R6 4.58243 -0.00006 0.00000 0.08227 0.08229 4.66471 R7 2.63511 -0.00012 0.00000 0.00003 -0.00044 2.63467 R8 2.08299 -0.00002 0.00000 0.00223 0.00223 2.08522 R9 2.81534 -0.00003 0.00000 0.00058 0.00047 2.81581 R10 4.58029 -0.00003 0.00000 -0.01124 -0.01125 4.56904 R11 2.07769 0.00001 0.00000 -0.00008 -0.00008 2.07761 R12 2.12409 0.00000 0.00000 0.00093 0.00093 2.12502 R13 2.12812 0.00000 0.00000 -0.00199 -0.00199 2.12613 R14 2.87618 0.00005 0.00000 -0.00213 -0.00224 2.87394 R15 2.12414 0.00000 0.00000 -0.00047 -0.00047 2.12367 R16 2.12809 0.00000 0.00000 0.00021 0.00021 2.12831 R17 2.81234 -0.00001 0.00000 0.00161 0.00169 2.81402 R18 2.66382 0.00000 0.00000 0.00277 0.00268 2.66650 R19 2.30629 0.00022 0.00000 -0.00989 -0.00989 2.29639 R20 2.66479 -0.00005 0.00000 -0.00043 0.00058 2.66537 R21 2.06471 0.00001 0.00000 -0.00270 -0.00217 2.06254 R22 2.81221 0.00001 0.00000 -0.00001 0.00000 2.81221 R23 2.06467 0.00001 0.00000 -0.00148 -0.00099 2.06368 R24 2.66386 0.00001 0.00000 -0.00158 -0.00171 2.66216 R25 2.30620 0.00032 0.00000 -0.01269 -0.01269 2.29350 A1 2.06171 -0.00002 0.00000 -0.00445 -0.00547 2.05624 A2 2.10799 -0.00003 0.00000 0.00985 0.01038 2.11838 A3 2.10089 0.00005 0.00000 -0.00553 -0.00504 2.09585 A4 2.10256 0.00000 0.00000 0.00288 0.00287 2.10544 A5 2.08945 0.00001 0.00000 -0.01553 -0.01492 2.07453 A6 1.44779 -0.00002 0.00000 -0.04973 -0.04878 1.39901 A7 2.02207 -0.00001 0.00000 0.00523 0.00450 2.02658 A8 1.41767 0.00000 0.00000 0.03097 0.03109 1.44875 A9 2.20144 0.00001 0.00000 0.04295 0.04052 2.24196 A10 2.10302 -0.00001 0.00000 -0.01219 -0.01224 2.09078 A11 2.08889 -0.00001 0.00000 0.02177 0.02251 2.11140 A12 1.44835 -0.00001 0.00000 0.05067 0.05145 1.49981 A13 2.02177 0.00002 0.00000 -0.00817 -0.00871 2.01307 A14 1.41697 0.00000 0.00000 -0.01808 -0.01768 1.39930 A15 2.20280 0.00000 0.00000 -0.04590 -0.04821 2.15458 A16 2.06127 0.00002 0.00000 0.00266 0.00139 2.06266 A17 2.10110 0.00003 0.00000 -0.01267 -0.01202 2.08907 A18 2.10821 -0.00005 0.00000 0.00959 0.01018 2.11839 A19 1.92406 0.00000 0.00000 -0.00193 -0.00116 1.92290 A20 1.87289 0.00000 0.00000 0.01568 0.01672 1.88961 A21 1.98122 0.00001 0.00000 -0.00738 -0.01051 1.97071 A22 1.85524 0.00000 0.00000 -0.01075 -0.01118 1.84406 A23 1.92023 0.00000 0.00000 -0.00645 -0.00617 1.91406 A24 1.90526 0.00000 0.00000 0.01132 0.01284 1.91810 A25 1.98123 0.00000 0.00000 0.00366 0.00022 1.98145 A26 1.92404 0.00000 0.00000 -0.00003 0.00124 1.92528 A27 1.87329 0.00000 0.00000 -0.01266 -0.01181 1.86148 A28 1.92009 0.00001 0.00000 -0.00163 -0.00125 1.91883 A29 1.90543 0.00000 0.00000 0.00144 0.00308 1.90851 A30 1.85481 0.00000 0.00000 0.00944 0.00892 1.86373 A31 1.90329 -0.00001 0.00000 0.00076 0.00089 1.90418 A32 2.35362 -0.00001 0.00000 0.00266 0.00252 2.35614 A33 2.02627 0.00002 0.00000 -0.00346 -0.00359 2.02268 A34 1.86721 0.00002 0.00000 -0.00395 -0.00425 1.86296 A35 2.10168 -0.00002 0.00000 -0.01578 -0.01675 2.08492 A36 2.19836 0.00001 0.00000 0.01941 0.02097 2.21932 A37 1.86732 0.00000 0.00000 0.00502 0.00470 1.87202 A38 2.19869 0.00001 0.00000 -0.02691 -0.02528 2.17341 A39 2.10152 -0.00001 0.00000 0.02066 0.01961 2.12113 A40 1.90326 -0.00001 0.00000 -0.00275 -0.00270 1.90057 A41 2.35361 0.00000 0.00000 0.00022 0.00015 2.35376 A42 2.02631 0.00001 0.00000 0.00256 0.00249 2.02880 A43 1.88355 -0.00001 0.00000 0.00123 0.00121 1.88476 A44 1.10935 0.00000 0.00000 0.01930 0.01725 1.12660 A45 1.10929 0.00001 0.00000 -0.02692 -0.02862 1.08067 D1 -2.94909 0.00000 0.00000 0.00511 0.00500 -2.94409 D2 0.59930 -0.00001 0.00000 0.02479 0.02454 0.62384 D3 -1.63206 -0.00001 0.00000 0.00945 0.00986 -1.62219 D4 0.02325 0.00001 0.00000 0.00369 0.00362 0.02687 D5 -2.71154 0.00000 0.00000 0.02338 0.02316 -2.68838 D6 1.34029 0.00000 0.00000 0.00803 0.00848 1.34876 D7 -0.00065 0.00001 0.00000 0.00789 0.00809 0.00744 D8 2.97231 0.00000 0.00000 0.00605 0.00618 2.97849 D9 -2.97371 0.00001 0.00000 0.00775 0.00790 -2.96581 D10 -0.00075 0.00000 0.00000 0.00591 0.00599 0.00524 D11 -0.57144 0.00000 0.00000 -0.09903 -0.09960 -0.67104 D12 -2.73450 0.00000 0.00000 -0.09955 -0.09907 -2.83357 D13 1.53570 0.00000 0.00000 -0.10370 -0.10372 1.43198 D14 2.95883 -0.00001 0.00000 -0.07997 -0.08082 2.87802 D15 0.79578 -0.00002 0.00000 -0.08050 -0.08029 0.71549 D16 -1.21721 -0.00002 0.00000 -0.08465 -0.08494 -1.30215 D17 1.24358 -0.00002 0.00000 -0.15235 -0.15423 1.08934 D18 -0.91948 -0.00002 0.00000 -0.15288 -0.15371 -1.07318 D19 -2.93246 -0.00002 0.00000 -0.15703 -0.15836 -3.09082 D20 1.92997 -0.00001 0.00000 0.06508 0.06494 1.99491 D21 -2.21667 0.00000 0.00000 0.07350 0.07236 -2.14431 D22 -0.19729 0.00000 0.00000 0.11058 0.11180 -0.08548 D23 2.94967 -0.00001 0.00000 0.02190 0.02177 2.97145 D24 -0.02257 -0.00002 0.00000 0.02600 0.02598 0.00341 D25 -0.59992 0.00001 0.00000 0.02404 0.02419 -0.57574 D26 2.71102 0.00001 0.00000 0.02814 0.02839 2.73941 D27 1.63323 0.00000 0.00000 0.00762 0.00758 1.64081 D28 -1.33900 -0.00001 0.00000 0.01171 0.01178 -1.32722 D29 2.73938 -0.00001 0.00000 -0.11427 -0.11500 2.62438 D30 -1.53052 -0.00002 0.00000 -0.11931 -0.11959 -1.65011 D31 0.57613 -0.00002 0.00000 -0.09884 -0.09844 0.47769 D32 -0.79187 0.00000 0.00000 -0.11357 -0.11391 -0.90579 D33 1.22141 0.00000 0.00000 -0.11861 -0.11850 1.10291 D34 -2.95512 0.00000 0.00000 -0.09814 -0.09735 -3.05247 D35 0.92300 0.00002 0.00000 -0.17238 -0.17136 0.75164 D36 2.93628 0.00001 0.00000 -0.17742 -0.17595 2.76034 D37 -1.24025 0.00001 0.00000 -0.15695 -0.15480 -1.39505 D38 -1.92919 0.00002 0.00000 0.05798 0.05837 -1.87082 D39 2.21695 0.00002 0.00000 0.07953 0.08028 2.29723 D40 0.19821 0.00000 0.00000 0.11136 0.10997 0.30818 D41 -0.00309 0.00001 0.00000 0.12843 0.12812 0.12502 D42 2.16211 0.00001 0.00000 0.12982 0.12894 2.29105 D43 -2.09203 0.00001 0.00000 0.14111 0.14080 -1.95123 D44 -2.16842 0.00000 0.00000 0.14136 0.14186 -2.02657 D45 -0.00322 0.00000 0.00000 0.14275 0.14268 0.13946 D46 2.02582 0.00001 0.00000 0.15404 0.15454 2.18036 D47 2.08522 0.00000 0.00000 0.15145 0.15149 2.23671 D48 -2.03276 0.00001 0.00000 0.15284 0.15232 -1.88045 D49 -0.00372 0.00001 0.00000 0.16413 0.16417 0.16045 D50 -0.00931 0.00000 0.00000 -0.00990 -0.00975 -0.01906 D51 -2.68018 -0.00001 0.00000 -0.01559 -0.01644 -2.69662 D52 3.12920 0.00001 0.00000 -0.02874 -0.02841 3.10079 D53 0.45832 0.00000 0.00000 -0.03443 -0.03510 0.42322 D54 0.01564 0.00000 0.00000 -0.00825 -0.00847 0.00717 D55 -3.12352 0.00000 0.00000 0.00662 0.00619 -3.11733 D56 -0.00048 0.00000 0.00000 0.02297 0.02299 0.02251 D57 -2.63832 0.00000 0.00000 0.01742 0.01741 -2.62091 D58 2.63685 0.00000 0.00000 0.01625 0.01636 2.65320 D59 -0.00099 0.00000 0.00000 0.01070 0.01077 0.00978 D60 -1.76144 0.00001 0.00000 -0.04286 -0.04354 -1.80498 D61 1.94566 0.00000 0.00000 -0.04025 -0.04126 1.90440 D62 0.01012 0.00000 0.00000 -0.02892 -0.02910 -0.01898 D63 -3.12875 0.00001 0.00000 -0.04370 -0.04405 3.11039 D64 2.68164 0.00000 0.00000 -0.03990 -0.03910 2.64254 D65 -0.45723 0.00001 0.00000 -0.05467 -0.05404 -0.51128 D66 -1.94491 -0.00001 0.00000 -0.04279 -0.04163 -1.98654 D67 1.76153 -0.00002 0.00000 -0.04246 -0.04156 1.71997 D68 -0.01594 0.00000 0.00000 0.02266 0.02285 0.00691 D69 3.12350 -0.00001 0.00000 0.03432 0.03466 -3.12503 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.217113 0.001800 NO RMS Displacement 0.062308 0.001200 NO Predicted change in Energy=-4.078908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870457 -1.340375 -0.231769 2 6 0 -1.580804 -1.535599 0.264670 3 6 0 -2.570939 0.978041 0.267911 4 6 0 -3.379972 -0.045028 -0.224644 5 1 0 -3.407551 -2.140758 -0.759896 6 1 0 -4.323748 0.171870 -0.745200 7 1 0 -2.878346 2.030025 0.139699 8 1 0 -1.060562 -2.495504 0.114404 9 6 0 -1.604236 0.726339 1.373542 10 1 0 -0.721222 1.416479 1.281255 11 1 0 -2.101601 0.997941 2.345505 12 6 0 -1.123798 -0.715750 1.423168 13 1 0 -0.003196 -0.743870 1.503053 14 1 0 -1.528447 -1.212213 2.349574 15 6 0 -0.013383 1.680532 -0.890743 16 6 0 -1.153468 0.862567 -1.389353 17 6 0 -0.707911 -0.475135 -1.426901 18 6 0 0.692345 -0.488418 -0.923193 19 8 0 1.078847 0.830769 -0.615066 20 1 0 -1.905903 1.325051 -2.030614 21 1 0 -1.068923 -1.228265 -2.130495 22 8 0 0.174598 2.865624 -0.698573 23 8 0 1.521925 -1.351343 -0.722812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395624 0.000000 3 C 2.390490 2.701622 0.000000 4 C 1.391970 2.387097 1.394207 0.000000 5 H 1.099091 2.180127 3.388689 2.163178 0.000000 6 H 2.159294 3.385119 2.179139 1.099426 2.487545 7 H 3.390818 3.796433 1.103453 2.165692 4.299391 8 H 2.174829 1.102112 3.790820 3.391084 2.529546 9 C 2.907172 2.519228 1.490063 2.510467 4.002968 10 H 3.809028 3.238378 2.154193 3.387136 4.902713 11 H 3.563875 3.319628 2.130040 3.054126 4.604395 12 C 2.485918 1.491014 2.509534 2.873234 3.465825 13 H 3.403911 2.156218 3.329243 3.856933 4.319938 14 H 2.912172 2.110485 3.196454 3.378915 3.749938 15 C 4.209868 3.759692 2.894316 3.841245 5.112705 16 C 3.023410 2.944420 2.183823 2.671627 3.807502 17 C 2.617935 2.178977 2.907745 2.961472 3.241489 18 C 3.727929 2.770346 3.770711 4.155518 4.423352 19 O 4.523028 3.667067 3.757962 4.560758 5.383189 20 H 3.357187 3.682029 2.417831 2.703983 3.985161 21 H 2.619781 2.468459 3.588340 3.220754 2.860133 22 O 5.213511 4.835291 3.469155 4.618601 6.156250 23 O 4.419758 3.261288 4.812390 5.097374 4.992423 6 7 8 9 10 6 H 0.000000 7 H 2.514950 0.000000 8 H 4.301417 4.877027 0.000000 9 C 3.491741 2.201209 3.501612 0.000000 10 H 4.316685 2.516501 4.096377 1.124511 0.000000 11 H 3.895226 2.556191 4.273843 1.125100 1.792554 12 C 3.966027 3.502144 2.210065 1.520824 2.174536 13 H 4.955844 4.221341 2.472769 2.177526 2.287327 14 H 4.393976 4.149444 2.619492 2.171720 2.950075 15 C 4.569080 3.064632 4.421106 2.927163 2.299638 16 C 3.307971 2.583827 3.680565 2.802738 2.761485 17 C 3.735988 3.666176 2.565517 3.176385 3.303405 18 C 5.062495 4.496903 2.859665 3.467696 3.238271 19 O 5.444182 4.203244 4.021603 3.341318 2.679428 20 H 2.971211 2.480502 4.462325 3.469544 3.518565 21 H 3.804380 4.363971 2.577894 4.047878 4.330774 22 O 5.243435 3.274354 5.561317 3.469071 2.611940 23 O 6.040909 5.616045 2.946061 4.299343 4.087644 11 12 13 14 15 11 H 0.000000 12 C 2.177967 0.000000 13 H 2.854283 1.123798 0.000000 14 H 2.283266 1.126252 1.806193 0.000000 15 C 3.911506 3.511321 3.407065 4.600331 0.000000 16 C 3.855703 3.225250 3.502824 4.292423 1.489117 17 C 4.282916 2.890285 3.025470 3.934250 2.327387 18 C 4.549702 2.975814 2.536869 4.020796 2.281107 19 O 4.348353 3.376058 2.852496 4.445318 1.411050 20 H 4.392688 4.087195 4.515255 5.076044 2.237700 21 H 5.104605 3.590850 3.817471 4.503603 3.333504 22 O 4.235060 4.360488 4.231692 5.368456 1.215199 23 O 5.297513 3.465409 2.765772 4.331707 3.402593 16 17 18 19 20 16 C 0.000000 17 C 1.410453 0.000000 18 C 2.334415 1.488159 0.000000 19 O 2.362999 2.357322 1.408752 0.000000 20 H 1.091451 2.245066 3.356478 3.340183 0.000000 21 H 2.219914 1.092053 2.259871 3.339022 2.688854 22 O 2.500634 3.531282 3.401193 2.228289 2.911388 23 O 3.536016 2.497129 1.213670 2.229247 4.541303 21 22 23 21 H 0.000000 22 O 4.511837 0.000000 23 O 2.951138 4.427041 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307803 0.674659 -0.652807 2 6 0 1.374235 1.311396 0.166207 3 6 0 1.369574 -1.389514 0.104396 4 6 0 2.306341 -0.717059 -0.679240 5 1 0 2.913859 1.238782 -1.375623 6 1 0 2.917643 -1.248315 -1.422755 7 1 0 1.234759 -2.478121 -0.015470 8 1 0 1.206219 2.397745 0.087036 9 6 0 0.920510 -0.831331 1.410942 10 1 0 -0.134970 -1.152944 1.627856 11 1 0 1.550094 -1.287298 2.224310 12 6 0 1.016088 0.685293 1.471139 13 1 0 0.052664 1.114968 1.858584 14 1 0 1.820730 0.979763 2.202087 15 6 0 -1.489998 -1.091756 -0.229155 16 6 0 -0.332883 -0.730063 -1.093872 17 6 0 -0.268467 0.678711 -1.117996 18 6 0 -1.362426 1.185720 -0.245750 19 8 0 -2.081514 0.088796 0.268304 20 1 0 -0.013476 -1.418140 -1.878597 21 1 0 0.113242 1.266628 -1.955392 22 8 0 -2.019023 -2.132780 0.107166 23 8 0 -1.737640 2.285309 0.105128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224007 0.8786985 0.6761597 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5962178019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.004336 -0.000670 0.018571 Ang= -2.19 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) = -0.490107097302E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 0.004261820 -0.005340646 -0.000247461 2 6 -0.003493081 -0.001627503 -0.000222556 3 6 -0.002814811 0.003440213 0.000920404 4 6 -0.000350955 0.006698478 0.001305102 5 1 0.000758557 -0.000920116 -0.000150647 6 1 -0.000127109 0.001627863 0.000513292 7 1 0.000801251 -0.000311396 -0.000708680 8 1 0.000246866 0.000250636 -0.000097997 9 6 -0.000436831 -0.001086827 -0.001312541 10 1 -0.000533563 0.000621725 0.001434534 11 1 -0.000965963 -0.001269257 -0.000161436 12 6 0.001380510 -0.000777649 -0.001163656 13 1 -0.000061281 0.000057945 -0.000623403 14 1 0.000571316 0.000229280 0.000395489 15 6 -0.000780342 -0.010265768 -0.002650441 16 6 0.001665448 -0.002237264 0.000488657 17 6 -0.001021121 0.003517396 -0.000715447 18 6 -0.010264084 0.009757130 -0.002689971 19 8 -0.000283880 0.000553712 0.000703432 20 1 -0.000918675 -0.001302460 -0.000674343 21 1 0.000528780 -0.002187425 0.001750283 22 8 0.001258247 0.011478060 0.001955914 23 8 0.010578901 -0.010906125 0.001951471 ------------------------------------------------------------------- Cartesian Forces: Max 0.011478060 RMS 0.003559972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015307496 RMS 0.001889160 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.16444 0.00237 0.00570 0.00841 0.00931 Eigenvalues --- 0.01110 0.01181 0.01601 0.01707 0.01961 Eigenvalues --- 0.02080 0.02631 0.03428 0.03513 0.03650 Eigenvalues --- 0.03751 0.03832 0.04195 0.04694 0.04799 Eigenvalues --- 0.05073 0.05187 0.05566 0.05769 0.06540 Eigenvalues --- 0.07009 0.07138 0.07448 0.07662 0.09018 Eigenvalues --- 0.09755 0.10168 0.11141 0.11794 0.13770 Eigenvalues --- 0.14309 0.15332 0.19495 0.22055 0.28323 Eigenvalues --- 0.28986 0.30510 0.31849 0.32086 0.32181 Eigenvalues --- 0.32213 0.32431 0.32954 0.35077 0.35163 Eigenvalues --- 0.36260 0.36782 0.37877 0.40666 0.41427 Eigenvalues --- 0.47202 0.50446 0.52736 0.55469 0.60695 Eigenvalues --- 0.76293 1.01744 1.14655 Eigenvectors required to have negative eigenvalues: R6 R10 A44 A45 D61 1 -0.32512 -0.32244 -0.30216 -0.30207 0.21635 R2 D66 R20 D58 D57 1 -0.21371 -0.21083 0.20942 -0.20008 0.18918 RFO step: Lambda0=1.062797982D-04 Lambda=-2.22165836D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04504725 RMS(Int)= 0.00108783 Iteration 2 RMS(Cart)= 0.00141979 RMS(Int)= 0.00043308 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00043307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63735 -0.00213 0.00000 -0.00136 -0.00148 2.63587 R2 2.63044 0.00758 0.00000 0.01011 0.00959 2.64003 R3 2.07698 0.00037 0.00000 0.00061 0.00061 2.07759 R4 2.08269 -0.00009 0.00000 0.00000 0.00000 2.08269 R5 2.81761 -0.00022 0.00000 -0.00154 -0.00149 2.81612 R6 4.66471 -0.00077 0.00000 -0.07973 -0.07972 4.58499 R7 2.63467 -0.00261 0.00000 0.00033 -0.00004 2.63463 R8 2.08522 -0.00044 0.00000 -0.00213 -0.00213 2.08309 R9 2.81581 -0.00031 0.00000 -0.00101 -0.00105 2.81476 R10 4.56904 0.00059 0.00000 0.00400 0.00400 4.57303 R11 2.07761 0.00019 0.00000 0.00018 0.00018 2.07780 R12 2.12502 -0.00016 0.00000 -0.00055 -0.00055 2.12447 R13 2.12613 -0.00002 0.00000 0.00140 0.00140 2.12753 R14 2.87394 0.00141 0.00000 0.00196 0.00198 2.87592 R15 2.12367 -0.00011 0.00000 -0.00023 -0.00023 2.12344 R16 2.12831 0.00002 0.00000 0.00020 0.00020 2.12850 R17 2.81402 0.00042 0.00000 -0.00193 -0.00190 2.81212 R18 2.66650 -0.00001 0.00000 -0.00218 -0.00223 2.66427 R19 2.29639 0.01170 0.00000 0.01072 0.01072 2.30711 R20 2.66537 -0.00119 0.00000 -0.00119 -0.00063 2.66474 R21 2.06254 0.00096 0.00000 0.00178 0.00202 2.06456 R22 2.81221 0.00026 0.00000 0.00013 0.00014 2.81235 R23 2.06368 0.00091 0.00000 0.00066 0.00101 2.06469 R24 2.66216 0.00097 0.00000 0.00124 0.00119 2.66334 R25 2.29350 0.01531 0.00000 0.01395 0.01395 2.30745 A1 2.05624 -0.00059 0.00000 0.00374 0.00337 2.05961 A2 2.11838 -0.00087 0.00000 -0.01019 -0.00998 2.10840 A3 2.09585 0.00147 0.00000 0.00674 0.00688 2.10273 A4 2.10544 0.00045 0.00000 0.00204 0.00198 2.10742 A5 2.07453 -0.00020 0.00000 0.00495 0.00543 2.07996 A6 1.39901 -0.00008 0.00000 0.03852 0.03870 1.43771 A7 2.02658 -0.00008 0.00000 -0.00326 -0.00368 2.02290 A8 1.44875 -0.00002 0.00000 -0.02704 -0.02684 1.42191 A9 2.24196 -0.00011 0.00000 -0.02059 -0.02181 2.22014 A10 2.09078 0.00011 0.00000 0.00927 0.00921 2.09999 A11 2.11140 -0.00073 0.00000 -0.01745 -0.01668 2.09472 A12 1.49981 -0.00097 0.00000 -0.04622 -0.04599 1.45381 A13 2.01307 0.00071 0.00000 0.00807 0.00746 2.02052 A14 1.39930 0.00042 0.00000 0.02001 0.02031 1.41961 A15 2.15458 0.00050 0.00000 0.03570 0.03417 2.18875 A16 2.06266 0.00033 0.00000 0.00238 0.00175 2.06440 A17 2.08907 0.00155 0.00000 0.01182 0.01213 2.10120 A18 2.11839 -0.00188 0.00000 -0.01391 -0.01362 2.10477 A19 1.92290 -0.00006 0.00000 0.00002 0.00024 1.92314 A20 1.88961 -0.00033 0.00000 -0.01106 -0.01066 1.87894 A21 1.97071 0.00082 0.00000 0.01054 0.00941 1.98012 A22 1.84406 0.00012 0.00000 0.00708 0.00693 1.85099 A23 1.91406 -0.00040 0.00000 0.00425 0.00422 1.91828 A24 1.91810 -0.00019 0.00000 -0.01136 -0.01068 1.90742 A25 1.98145 0.00057 0.00000 0.00241 0.00128 1.98273 A26 1.92528 -0.00018 0.00000 -0.00096 -0.00053 1.92476 A27 1.86148 -0.00007 0.00000 0.00644 0.00670 1.86818 A28 1.91883 -0.00017 0.00000 0.00237 0.00234 1.92117 A29 1.90851 -0.00024 0.00000 -0.00607 -0.00537 1.90314 A30 1.86373 0.00007 0.00000 -0.00466 -0.00484 1.85890 A31 1.90418 -0.00037 0.00000 -0.00086 -0.00081 1.90338 A32 2.35614 -0.00038 0.00000 -0.00262 -0.00268 2.35346 A33 2.02268 0.00076 0.00000 0.00371 0.00364 2.02633 A34 1.86296 0.00063 0.00000 0.00416 0.00405 1.86701 A35 2.08492 -0.00142 0.00000 0.01201 0.01153 2.09645 A36 2.21932 0.00083 0.00000 -0.01533 -0.01458 2.20474 A37 1.87202 -0.00002 0.00000 -0.00439 -0.00456 1.86746 A38 2.17341 0.00116 0.00000 0.01717 0.01803 2.19144 A39 2.12113 -0.00112 0.00000 -0.01594 -0.01647 2.10466 A40 1.90057 -0.00016 0.00000 0.00269 0.00273 1.90330 A41 2.35376 -0.00006 0.00000 -0.00044 -0.00048 2.35328 A42 2.02880 0.00022 0.00000 -0.00215 -0.00219 2.02661 A43 1.88476 -0.00008 0.00000 -0.00129 -0.00128 1.88348 A44 1.12660 0.00161 0.00000 -0.00965 -0.01100 1.11560 A45 1.08067 0.00223 0.00000 0.02381 0.02282 1.10349 D1 -2.94409 -0.00010 0.00000 -0.00647 -0.00641 -2.95050 D2 0.62384 -0.00055 0.00000 -0.01558 -0.01555 0.60829 D3 -1.62219 -0.00033 0.00000 -0.01457 -0.01409 -1.63629 D4 0.02687 0.00014 0.00000 -0.00386 -0.00389 0.02298 D5 -2.68838 -0.00030 0.00000 -0.01297 -0.01303 -2.70141 D6 1.34876 -0.00009 0.00000 -0.01196 -0.01157 1.33719 D7 0.00744 0.00022 0.00000 0.00081 0.00100 0.00844 D8 2.97849 -0.00001 0.00000 0.00124 0.00125 2.97973 D9 -2.96581 0.00022 0.00000 -0.00005 0.00020 -2.96560 D10 0.00524 -0.00001 0.00000 0.00038 0.00045 0.00569 D11 -0.67104 0.00038 0.00000 0.05123 0.05082 -0.62022 D12 -2.83357 0.00032 0.00000 0.04707 0.04720 -2.78636 D13 1.43198 0.00037 0.00000 0.04950 0.04948 1.48146 D14 2.87802 -0.00018 0.00000 0.04136 0.04089 2.91891 D15 0.71549 -0.00023 0.00000 0.03720 0.03727 0.75276 D16 -1.30215 -0.00018 0.00000 0.03963 0.03955 -1.26260 D17 1.08934 0.00000 0.00000 0.09741 0.09641 1.18575 D18 -1.07318 -0.00006 0.00000 0.09325 0.09279 -0.98040 D19 -3.09082 0.00000 0.00000 0.09569 0.09506 -2.99576 D20 1.99491 -0.00080 0.00000 -0.05717 -0.05706 1.93785 D21 -2.14431 -0.00030 0.00000 -0.05725 -0.05783 -2.20214 D22 -0.08548 -0.00045 0.00000 -0.08988 -0.08943 -0.17491 D23 2.97145 -0.00027 0.00000 -0.01688 -0.01715 2.95429 D24 0.00341 -0.00039 0.00000 -0.01998 -0.02005 -0.01664 D25 -0.57574 0.00018 0.00000 -0.01531 -0.01546 -0.59120 D26 2.73941 0.00006 0.00000 -0.01842 -0.01835 2.72106 D27 1.64081 -0.00015 0.00000 -0.01030 -0.01040 1.63041 D28 -1.32722 -0.00027 0.00000 -0.01341 -0.01329 -1.34052 D29 2.62438 0.00016 0.00000 0.06301 0.06262 2.68700 D30 -1.65011 0.00009 0.00000 0.06527 0.06505 -1.58506 D31 0.47769 0.00014 0.00000 0.04997 0.05013 0.52782 D32 -0.90579 0.00048 0.00000 0.06511 0.06496 -0.84083 D33 1.10291 0.00041 0.00000 0.06737 0.06738 1.17029 D34 -3.05247 0.00046 0.00000 0.05207 0.05247 -3.00000 D35 0.75164 0.00180 0.00000 0.11606 0.11670 0.86834 D36 2.76034 0.00172 0.00000 0.11831 0.11913 2.87947 D37 -1.39505 0.00178 0.00000 0.10302 0.10422 -1.29083 D38 -1.87082 -0.00012 0.00000 -0.05000 -0.04973 -1.92055 D39 2.29723 -0.00040 0.00000 -0.06715 -0.06645 2.23078 D40 0.30818 -0.00158 0.00000 -0.09349 -0.09403 0.21415 D41 0.12502 -0.00031 0.00000 -0.06412 -0.06424 0.06078 D42 2.29105 -0.00027 0.00000 -0.06179 -0.06218 2.22887 D43 -1.95123 -0.00042 0.00000 -0.06961 -0.06982 -2.02106 D44 -2.02657 -0.00051 0.00000 -0.07471 -0.07448 -2.10105 D45 0.13946 -0.00047 0.00000 -0.07238 -0.07242 0.06704 D46 2.18036 -0.00063 0.00000 -0.08021 -0.08005 2.10030 D47 2.23671 -0.00032 0.00000 -0.07921 -0.07913 2.15758 D48 -1.88045 -0.00027 0.00000 -0.07688 -0.07707 -1.95752 D49 0.16045 -0.00043 0.00000 -0.08471 -0.08471 0.07574 D50 -0.01906 -0.00009 0.00000 0.00227 0.00236 -0.01670 D51 -2.69662 -0.00047 0.00000 0.00566 0.00518 -2.69144 D52 3.10079 0.00034 0.00000 0.01643 0.01661 3.11740 D53 0.42322 -0.00004 0.00000 0.01982 0.01944 0.44266 D54 0.00717 0.00014 0.00000 0.00890 0.00876 0.01593 D55 -3.11733 -0.00018 0.00000 -0.00216 -0.00242 -3.11975 D56 0.02251 -0.00001 0.00000 -0.01195 -0.01194 0.01057 D57 -2.62091 0.00034 0.00000 0.00013 0.00015 -2.62076 D58 2.65320 -0.00038 0.00000 -0.00543 -0.00534 2.64786 D59 0.00978 -0.00003 0.00000 0.00665 0.00675 0.01653 D60 -1.80498 -0.00024 0.00000 0.03206 0.03154 -1.77344 D61 1.90440 -0.00045 0.00000 0.02816 0.02742 1.93181 D62 -0.01898 0.00010 0.00000 0.01791 0.01781 -0.00117 D63 3.11039 0.00017 0.00000 0.02866 0.02843 3.13882 D64 2.64254 0.00054 0.00000 0.01758 0.01815 2.66068 D65 -0.51128 0.00061 0.00000 0.02834 0.02876 -0.48251 D66 -1.98654 0.00108 0.00000 0.02674 0.02749 -1.95905 D67 1.71997 0.00105 0.00000 0.03549 0.03607 1.75604 D68 0.00691 -0.00016 0.00000 -0.01634 -0.01622 -0.00931 D69 -3.12503 -0.00020 0.00000 -0.02484 -0.02461 3.13355 Item Value Threshold Converged? Maximum Force 0.015307 0.000450 NO RMS Force 0.001889 0.000300 NO Maximum Displacement 0.155966 0.001800 NO RMS Displacement 0.044916 0.001200 NO Predicted change in Energy=-1.285307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893134 -1.314058 -0.236354 2 6 0 -1.608971 -1.544128 0.257181 3 6 0 -2.544719 1.001952 0.269489 4 6 0 -3.375408 -0.002952 -0.224346 5 1 0 -3.443616 -2.105888 -0.764263 6 1 0 -4.313916 0.249224 -0.738700 7 1 0 -2.813693 2.062464 0.134993 8 1 0 -1.114038 -2.517497 0.108027 9 6 0 -1.603977 0.709175 1.386592 10 1 0 -0.726029 1.410327 1.348320 11 1 0 -2.139334 0.932988 2.351380 12 6 0 -1.115722 -0.732128 1.405282 13 1 0 0.006857 -0.758562 1.447238 14 1 0 -1.482978 -1.232374 2.345258 15 6 0 -0.046311 1.685335 -0.913468 16 6 0 -1.161135 0.826853 -1.397876 17 6 0 -0.686340 -0.500924 -1.401927 18 6 0 0.716291 -0.462913 -0.905921 19 8 0 1.065134 0.871118 -0.614338 20 1 0 -1.926286 1.242518 -2.057699 21 1 0 -1.014528 -1.291013 -2.081487 22 8 0 0.102821 2.884039 -0.736289 23 8 0 1.582281 -1.300577 -0.707567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394842 0.000000 3 C 2.396075 2.712618 0.000000 4 C 1.397044 2.393197 1.394185 0.000000 5 H 1.099415 2.173671 3.396370 2.172211 0.000000 6 H 2.171364 3.394792 2.170969 1.099522 2.510901 7 H 3.397809 3.804443 1.102325 2.170390 4.310524 8 H 2.175327 1.102113 3.802557 3.398118 2.521358 9 C 2.896437 2.520509 1.489508 2.498043 3.991870 10 H 3.824893 3.270928 2.153666 3.389667 4.920574 11 H 3.509102 3.286800 2.122112 3.006365 4.543473 12 C 2.488534 1.490226 2.517755 2.879855 3.466011 13 H 3.398971 2.155052 3.316179 3.847709 4.314139 14 H 2.942776 2.114978 3.229291 3.419889 3.778393 15 C 4.190375 3.773825 2.847533 3.795799 5.092869 16 C 2.988721 2.925973 2.173723 2.639840 3.769901 17 C 2.624821 2.166140 2.916478 2.977543 3.253474 18 C 3.768384 2.815790 3.763191 4.173501 4.474848 19 O 4.537153 3.707263 3.718777 4.542522 5.404986 20 H 3.284535 3.636585 2.419946 2.648081 3.897061 21 H 2.633289 2.426272 3.623018 3.268307 2.880898 22 O 5.181669 4.850347 3.400486 4.549162 6.121876 23 O 4.500174 3.342775 4.825806 5.147428 5.090323 6 7 8 9 10 6 H 0.000000 7 H 2.510348 0.000000 8 H 4.314036 4.885242 0.000000 9 C 3.474506 2.204837 3.505164 0.000000 10 H 4.310074 2.501157 4.137230 1.124220 0.000000 11 H 3.839913 2.577372 4.241428 1.125840 1.797613 12 C 3.973431 3.508060 2.206901 1.521872 2.178352 13 H 4.946012 4.199485 2.478658 2.180072 2.291503 14 H 4.440736 4.184737 2.606312 2.168707 2.924162 15 C 4.506153 2.983270 4.455030 2.944400 2.377674 16 C 3.272338 2.570480 3.668056 2.821918 2.841012 17 C 3.763230 3.668612 2.555279 3.175254 3.349375 18 C 5.083117 4.463386 2.932492 3.465985 3.266637 19 O 5.416308 4.126270 4.093081 3.339776 2.711280 20 H 2.902959 2.503538 4.414502 3.500212 3.615210 21 H 3.880898 4.404042 2.511600 4.046699 4.375390 22 O 5.142939 3.152804 5.600911 3.485659 2.684104 23 O 6.096556 5.598619 3.068587 4.310086 4.111443 11 12 13 14 15 11 H 0.000000 12 C 2.171519 0.000000 13 H 2.878360 1.123674 0.000000 14 H 2.262661 1.126356 1.802928 0.000000 15 C 3.950444 3.516301 3.398293 4.603948 0.000000 16 C 3.876217 3.207831 3.460119 4.284280 1.488112 17 C 4.272541 2.849254 2.943576 3.900135 2.329798 18 C 4.551170 2.961488 2.475493 3.999878 2.279602 19 O 4.366684 3.377188 2.833003 4.435850 1.409871 20 H 4.425062 4.067982 4.475036 5.070271 2.244918 21 H 5.085437 3.532725 3.711957 4.451849 3.340712 22 O 4.285739 4.375824 4.248004 5.381035 1.220870 23 O 5.310027 3.473685 2.723770 4.326686 3.407400 16 17 18 19 20 16 C 0.000000 17 C 1.410120 0.000000 18 C 2.330288 1.488234 0.000000 19 O 2.360544 2.360182 1.409380 0.000000 20 H 1.092520 2.237653 3.349373 3.342128 0.000000 21 H 2.230285 1.092588 2.250208 3.339510 2.692702 22 O 2.503457 3.538901 3.406935 2.234450 2.925404 23 O 3.539607 2.503642 1.221050 2.234366 4.538747 21 22 23 21 H 0.000000 22 O 4.526486 0.000000 23 O 2.937884 4.438539 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310542 0.664158 -0.676875 2 6 0 1.386695 1.337682 0.122159 3 6 0 1.356295 -1.374678 0.143938 4 6 0 2.296914 -0.732721 -0.660351 5 1 0 2.918147 1.207192 -1.414875 6 1 0 2.898409 -1.303422 -1.382468 7 1 0 1.194887 -2.461284 0.052530 8 1 0 1.233506 2.423647 0.013225 9 6 0 0.943099 -0.765340 1.438777 10 1 0 -0.091714 -1.106629 1.715464 11 1 0 1.627171 -1.165754 2.238296 12 6 0 1.004846 0.755279 1.439645 13 1 0 0.023572 1.180947 1.783960 14 1 0 1.778857 1.091206 2.185794 15 6 0 -1.454742 -1.120381 -0.232689 16 6 0 -0.307618 -0.716681 -1.090365 17 6 0 -0.279286 0.693097 -1.103067 18 6 0 -1.399790 1.158542 -0.241282 19 8 0 -2.081694 0.037085 0.272226 20 1 0 0.040625 -1.378142 -1.887106 21 1 0 0.084803 1.313929 -1.925110 22 8 0 -1.945542 -2.186760 0.102686 23 8 0 -1.829013 2.250247 0.097706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197897 0.8793955 0.6745332 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4255943541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.007293 -0.000308 -0.009052 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502695445723E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258090 0.000449930 -0.000171558 2 6 -0.000437687 0.000590075 0.000106160 3 6 0.000236246 0.000052506 0.000233892 4 6 -0.000084965 -0.000287168 -0.000044870 5 1 -0.000061674 0.000087561 -0.000035239 6 1 -0.000103294 -0.000138535 0.000013748 7 1 0.000258551 0.000021182 -0.000260070 8 1 -0.000165174 -0.000024162 -0.000091631 9 6 0.000247212 -0.000082604 -0.000005138 10 1 -0.000096005 0.000216655 0.000373946 11 1 -0.000350537 -0.000318002 -0.000081221 12 6 0.000370848 -0.000195402 -0.000130959 13 1 0.000084224 0.000179856 -0.000453354 14 1 0.000377023 -0.000096288 0.000119556 15 6 0.000120876 0.000646798 0.000006250 16 6 -0.000395773 0.000598155 0.000252664 17 6 0.000228938 -0.000001579 -0.000092623 18 6 0.000710459 -0.000726087 0.000431013 19 8 -0.000075159 -0.000005974 0.000143429 20 1 0.000036986 -0.000437502 -0.000326321 21 1 0.000170713 -0.000518544 0.000296140 22 8 -0.000073477 -0.000807391 0.000003725 23 8 -0.000740241 0.000796521 -0.000287538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807391 RMS 0.000325045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001118129 RMS 0.000197730 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 16 23 24 27 28 29 30 31 32 33 34 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.16471 0.00194 0.00544 0.00765 0.00940 Eigenvalues --- 0.01117 0.01259 0.01592 0.01639 0.01951 Eigenvalues --- 0.02050 0.02658 0.03423 0.03504 0.03652 Eigenvalues --- 0.03759 0.03833 0.04218 0.04714 0.04822 Eigenvalues --- 0.05110 0.05220 0.05602 0.05836 0.06624 Eigenvalues --- 0.07017 0.07148 0.07459 0.07633 0.09038 Eigenvalues --- 0.09751 0.10168 0.11106 0.11799 0.13775 Eigenvalues --- 0.14312 0.15387 0.19990 0.22055 0.28360 Eigenvalues --- 0.29004 0.30517 0.31853 0.32086 0.32181 Eigenvalues --- 0.32216 0.32442 0.32952 0.35057 0.35201 Eigenvalues --- 0.36278 0.36811 0.37887 0.40728 0.41448 Eigenvalues --- 0.47247 0.50523 0.52774 0.55472 0.60843 Eigenvalues --- 0.76314 1.01879 1.14656 Eigenvectors required to have negative eigenvalues: R6 R10 A44 A45 D61 1 -0.32289 -0.31328 -0.31004 -0.29853 0.21926 D66 R2 R20 D58 D57 1 -0.21248 -0.21185 0.21120 -0.19653 0.19551 RFO step: Lambda0=3.143129085D-06 Lambda=-3.66201316D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02755816 RMS(Int)= 0.00051687 Iteration 2 RMS(Cart)= 0.00060674 RMS(Int)= 0.00014578 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63587 0.00019 0.00000 -0.00062 -0.00065 2.63522 R2 2.64003 -0.00056 0.00000 -0.00203 -0.00205 2.63798 R3 2.07759 -0.00002 0.00000 0.00001 0.00001 2.07761 R4 2.08269 -0.00004 0.00000 0.00028 0.00028 2.08297 R5 2.81612 -0.00014 0.00000 -0.00160 -0.00167 2.81445 R6 4.58499 -0.00041 0.00000 0.00318 0.00315 4.58814 R7 2.63463 0.00017 0.00000 0.00052 0.00053 2.63516 R8 2.08309 -0.00001 0.00000 -0.00022 -0.00022 2.08287 R9 2.81476 0.00007 0.00000 0.00098 0.00099 2.81576 R10 4.57303 -0.00005 0.00000 0.02148 0.02151 4.59454 R11 2.07780 0.00005 0.00000 -0.00014 -0.00014 2.07766 R12 2.12447 0.00005 0.00000 -0.00040 -0.00040 2.12407 R13 2.12753 0.00003 0.00000 0.00074 0.00074 2.12827 R14 2.87592 -0.00009 0.00000 0.00106 0.00099 2.87691 R15 2.12344 0.00006 0.00000 0.00073 0.00073 2.12416 R16 2.12850 0.00002 0.00000 -0.00033 -0.00033 2.12817 R17 2.81212 -0.00002 0.00000 -0.00016 -0.00015 2.81197 R18 2.66427 -0.00004 0.00000 -0.00019 -0.00021 2.66406 R19 2.30711 -0.00080 0.00000 -0.00291 -0.00291 2.30420 R20 2.66474 0.00028 0.00000 0.00089 0.00101 2.66575 R21 2.06456 -0.00002 0.00000 -0.00001 0.00004 2.06460 R22 2.81235 0.00000 0.00000 -0.00053 -0.00052 2.81183 R23 2.06469 0.00022 0.00000 0.00034 0.00041 2.06510 R24 2.66334 -0.00006 0.00000 0.00065 0.00063 2.66397 R25 2.30745 -0.00112 0.00000 -0.00372 -0.00372 2.30373 A1 2.05961 -0.00002 0.00000 0.00194 0.00170 2.06130 A2 2.10840 0.00012 0.00000 0.00169 0.00179 2.11019 A3 2.10273 -0.00010 0.00000 -0.00292 -0.00280 2.09994 A4 2.10742 -0.00012 0.00000 -0.00877 -0.00875 2.09866 A5 2.07996 0.00017 0.00000 0.01237 0.01233 2.09229 A6 1.43771 0.00021 0.00000 0.01380 0.01405 1.45176 A7 2.02290 -0.00001 0.00000 0.00246 0.00237 2.02527 A8 1.42191 -0.00017 0.00000 -0.01264 -0.01266 1.40925 A9 2.22014 -0.00020 0.00000 -0.02152 -0.02182 2.19832 A10 2.09999 -0.00011 0.00000 0.00225 0.00228 2.10227 A11 2.09472 0.00013 0.00000 -0.00408 -0.00422 2.09050 A12 1.45381 0.00002 0.00000 -0.00802 -0.00785 1.44596 A13 2.02052 0.00001 0.00000 0.00252 0.00264 2.02316 A14 1.41961 -0.00003 0.00000 -0.00663 -0.00658 1.41303 A15 2.18875 -0.00011 0.00000 0.01455 0.01438 2.20313 A16 2.06440 -0.00005 0.00000 -0.00427 -0.00446 2.05994 A17 2.10120 -0.00013 0.00000 -0.00211 -0.00201 2.09918 A18 2.10477 0.00018 0.00000 0.00717 0.00727 2.11204 A19 1.92314 0.00002 0.00000 0.00086 0.00111 1.92425 A20 1.87894 0.00002 0.00000 -0.00681 -0.00663 1.87232 A21 1.98012 -0.00012 0.00000 0.00074 0.00000 1.98012 A22 1.85099 -0.00001 0.00000 0.00464 0.00454 1.85553 A23 1.91828 0.00012 0.00000 0.00310 0.00325 1.92153 A24 1.90742 -0.00002 0.00000 -0.00251 -0.00223 1.90519 A25 1.98273 -0.00003 0.00000 -0.00187 -0.00269 1.98005 A26 1.92476 -0.00003 0.00000 0.00075 0.00099 1.92574 A27 1.86818 -0.00001 0.00000 0.00443 0.00468 1.87286 A28 1.92117 0.00007 0.00000 -0.00201 -0.00183 1.91935 A29 1.90314 -0.00001 0.00000 0.00368 0.00398 1.90712 A30 1.85890 0.00001 0.00000 -0.00497 -0.00509 1.85381 A31 1.90338 0.00007 0.00000 -0.00033 -0.00033 1.90305 A32 2.35346 0.00004 0.00000 0.00095 0.00094 2.35440 A33 2.02633 -0.00011 0.00000 -0.00057 -0.00059 2.02574 A34 1.86701 -0.00010 0.00000 0.00036 0.00032 1.86732 A35 2.09645 0.00030 0.00000 0.00780 0.00769 2.10414 A36 2.20474 -0.00020 0.00000 -0.00981 -0.00963 2.19511 A37 1.86746 -0.00001 0.00000 -0.00016 -0.00022 1.86724 A38 2.19144 -0.00025 0.00000 0.00686 0.00707 2.19850 A39 2.10466 0.00030 0.00000 -0.00263 -0.00280 2.10186 A40 1.90330 0.00001 0.00000 -0.00014 -0.00012 1.90317 A41 2.35328 0.00002 0.00000 0.00068 0.00066 2.35394 A42 2.02661 -0.00003 0.00000 -0.00053 -0.00054 2.02606 A43 1.88348 0.00003 0.00000 0.00042 0.00041 1.88390 A44 1.11560 -0.00056 0.00000 -0.01025 -0.01040 1.10520 A45 1.10349 -0.00042 0.00000 0.00518 0.00498 1.10847 D1 -2.95050 0.00004 0.00000 0.00782 0.00773 -2.94278 D2 0.60829 -0.00004 0.00000 -0.00936 -0.00946 0.59883 D3 -1.63629 0.00002 0.00000 0.00421 0.00414 -1.63215 D4 0.02298 0.00002 0.00000 0.01224 0.01219 0.03517 D5 -2.70141 -0.00006 0.00000 -0.00494 -0.00499 -2.70641 D6 1.33719 0.00000 0.00000 0.00863 0.00860 1.34579 D7 0.00844 -0.00001 0.00000 -0.01024 -0.01030 -0.00186 D8 2.97973 0.00001 0.00000 -0.00430 -0.00430 2.97543 D9 -2.96560 -0.00002 0.00000 -0.01511 -0.01519 -2.98080 D10 0.00569 0.00001 0.00000 -0.00916 -0.00919 -0.00351 D11 -0.62022 0.00014 0.00000 0.05305 0.05307 -0.56715 D12 -2.78636 0.00009 0.00000 0.05651 0.05670 -2.72966 D13 1.48146 0.00010 0.00000 0.05955 0.05962 1.54108 D14 2.91891 0.00009 0.00000 0.03947 0.03932 2.95823 D15 0.75276 0.00004 0.00000 0.04293 0.04295 0.79571 D16 -1.26260 0.00004 0.00000 0.04597 0.04587 -1.21672 D17 1.18575 0.00045 0.00000 0.06832 0.06804 1.25379 D18 -0.98040 0.00041 0.00000 0.07178 0.07168 -0.90872 D19 -2.99576 0.00041 0.00000 0.07482 0.07460 -2.92116 D20 1.93785 -0.00003 0.00000 -0.00957 -0.00962 1.92823 D21 -2.20214 -0.00017 0.00000 -0.01914 -0.01932 -2.22146 D22 -0.17491 -0.00035 0.00000 -0.03019 -0.02986 -0.20478 D23 2.95429 -0.00007 0.00000 -0.01179 -0.01169 2.94260 D24 -0.01664 -0.00006 0.00000 -0.01680 -0.01679 -0.03342 D25 -0.59120 0.00001 0.00000 -0.00926 -0.00913 -0.60033 D26 2.72106 0.00001 0.00000 -0.01427 -0.01423 2.70683 D27 1.63041 -0.00007 0.00000 0.00178 0.00178 1.63219 D28 -1.34052 -0.00007 0.00000 -0.00324 -0.00331 -1.34383 D29 2.68700 0.00015 0.00000 0.05769 0.05763 2.74463 D30 -1.58506 0.00016 0.00000 0.05987 0.05991 -1.52515 D31 0.52782 0.00007 0.00000 0.05242 0.05251 0.58034 D32 -0.84083 0.00019 0.00000 0.06013 0.06009 -0.78074 D33 1.17029 0.00021 0.00000 0.06231 0.06237 1.23266 D34 -3.00000 0.00011 0.00000 0.05486 0.05497 -2.94503 D35 0.86834 0.00009 0.00000 0.06163 0.06168 0.93003 D36 2.87947 0.00011 0.00000 0.06381 0.06396 2.94343 D37 -1.29083 0.00001 0.00000 0.05636 0.05656 -1.23427 D38 -1.92055 -0.00023 0.00000 -0.01432 -0.01425 -1.93480 D39 2.23078 -0.00012 0.00000 -0.02025 -0.02026 2.21052 D40 0.21415 -0.00009 0.00000 -0.02112 -0.02126 0.19289 D41 0.06078 -0.00014 0.00000 -0.06952 -0.06948 -0.00870 D42 2.22887 -0.00015 0.00000 -0.07148 -0.07157 2.15730 D43 -2.02106 -0.00010 0.00000 -0.07648 -0.07645 -2.09750 D44 -2.10105 -0.00017 0.00000 -0.07356 -0.07343 -2.17447 D45 0.06704 -0.00018 0.00000 -0.07552 -0.07552 -0.00848 D46 2.10030 -0.00013 0.00000 -0.08052 -0.08040 2.01991 D47 2.15758 -0.00022 0.00000 -0.07947 -0.07946 2.07812 D48 -1.95752 -0.00023 0.00000 -0.08143 -0.08155 -2.03907 D49 0.07574 -0.00018 0.00000 -0.08643 -0.08642 -0.01068 D50 -0.01670 -0.00005 0.00000 0.01081 0.01081 -0.00588 D51 -2.69144 0.00003 0.00000 0.01708 0.01700 -2.67444 D52 3.11740 0.00005 0.00000 0.01910 0.01913 3.13653 D53 0.44266 0.00013 0.00000 0.02537 0.02531 0.46797 D54 0.01593 0.00008 0.00000 -0.00425 -0.00427 0.01166 D55 -3.11975 0.00000 0.00000 -0.01080 -0.01083 -3.13058 D56 0.01057 0.00001 0.00000 -0.01255 -0.01254 -0.00197 D57 -2.62076 -0.00017 0.00000 -0.01932 -0.01932 -2.64008 D58 2.64786 0.00010 0.00000 -0.01294 -0.01291 2.63495 D59 0.01653 -0.00008 0.00000 -0.01971 -0.01969 -0.00316 D60 -1.77344 0.00033 0.00000 0.01457 0.01454 -1.75890 D61 1.93181 0.00035 0.00000 0.01781 0.01776 1.94957 D62 -0.00117 0.00004 0.00000 0.01041 0.01039 0.00922 D63 3.13882 0.00007 0.00000 0.01551 0.01548 -3.12889 D64 2.66068 0.00002 0.00000 0.02007 0.02013 2.68081 D65 -0.48251 0.00005 0.00000 0.02516 0.02522 -0.45730 D66 -1.95905 -0.00018 0.00000 0.01617 0.01629 -1.94276 D67 1.75604 -0.00028 0.00000 0.00738 0.00746 1.76350 D68 -0.00931 -0.00007 0.00000 -0.00361 -0.00358 -0.01289 D69 3.13355 -0.00009 0.00000 -0.00763 -0.00760 3.12595 Item Value Threshold Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.146031 0.001800 NO RMS Displacement 0.027610 0.001200 NO Predicted change in Energy=-2.049927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906744 -1.302557 -0.228936 2 6 0 -1.623163 -1.539984 0.261647 3 6 0 -2.537570 1.009051 0.263725 4 6 0 -3.378043 0.011436 -0.229123 5 1 0 -3.470100 -2.094291 -0.743248 6 1 0 -4.314549 0.264314 -0.746618 7 1 0 -2.785136 2.072563 0.113673 8 1 0 -1.143103 -2.520442 0.109258 9 6 0 -1.616465 0.708191 1.395648 10 1 0 -0.755809 1.431141 1.399601 11 1 0 -2.187424 0.890836 2.349087 12 6 0 -1.097393 -0.722970 1.390449 13 1 0 0.026640 -0.723642 1.382818 14 1 0 -1.405702 -1.233614 2.345683 15 6 0 -0.053395 1.676698 -0.902395 16 6 0 -1.157967 0.814538 -1.403228 17 6 0 -0.677904 -0.511919 -1.403224 18 6 0 0.723455 -0.467008 -0.905032 19 8 0 1.061792 0.867812 -0.603247 20 1 0 -1.916407 1.219218 -2.077502 21 1 0 -1.001400 -1.311530 -2.074185 22 8 0 0.083665 2.872219 -0.705639 23 8 0 1.595971 -1.297082 -0.715689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394498 0.000000 3 C 2.392182 2.708085 0.000000 4 C 1.395959 2.393192 1.394464 0.000000 5 H 1.099423 2.174454 3.393279 2.169536 0.000000 6 H 2.169099 3.393472 2.175565 1.099450 2.505219 7 H 3.394643 3.797706 1.102208 2.171932 4.308847 8 H 2.169805 1.102261 3.798121 3.394094 2.514615 9 C 2.889152 2.517995 1.490034 2.495698 3.983058 10 H 3.840802 3.297700 2.154773 3.397708 4.938406 11 H 3.460432 3.253411 2.117855 2.972892 4.485396 12 C 2.496414 1.489342 2.518633 2.892012 3.473172 13 H 3.396710 2.155293 3.290861 3.838042 4.315789 14 H 2.981031 2.117631 3.262701 3.474178 3.813660 15 C 4.179846 3.763803 2.824308 3.778846 5.091126 16 C 2.986515 2.920956 2.172527 2.636709 3.773966 17 C 2.640415 2.173069 2.924111 2.990513 3.276558 18 C 3.785974 2.831790 3.765505 4.184262 4.501126 19 O 4.538711 3.708707 3.704996 4.537123 5.415876 20 H 3.279834 3.629160 2.431328 2.647946 3.895323 21 H 2.652426 2.427940 3.634658 3.286780 2.911802 22 O 5.157378 4.828710 3.358859 4.516034 6.107118 23 O 4.528952 3.372982 4.833597 5.166215 5.128487 6 7 8 9 10 6 H 0.000000 7 H 2.519716 0.000000 8 H 4.306444 4.877704 0.000000 9 C 3.473613 2.206980 3.507556 0.000000 10 H 4.316523 2.486604 4.174925 1.124011 0.000000 11 H 3.807963 2.598233 4.212394 1.126232 1.800826 12 C 3.986462 3.506229 2.207815 1.522395 2.181046 13 H 4.935228 4.163602 2.493742 2.179474 2.292509 14 H 4.501945 4.220843 2.593547 2.172003 2.901440 15 C 4.491829 2.941346 4.452740 2.943161 2.419271 16 C 3.270763 2.555640 3.661956 2.838175 2.897893 17 C 3.776090 3.663462 2.556986 3.194253 3.411361 18 C 5.093271 4.449426 2.954558 3.485606 3.332045 19 O 5.412006 4.094418 4.104814 3.345762 2.762683 20 H 2.904165 2.506818 4.400565 3.523334 3.671804 21 H 3.901624 4.406872 2.499795 4.061689 4.432804 22 O 5.113427 3.088810 5.590153 3.462494 2.685788 23 O 6.113358 5.588957 3.111217 4.335736 4.177143 11 12 13 14 15 11 H 0.000000 12 C 2.170604 0.000000 13 H 2.905562 1.124060 0.000000 14 H 2.263711 1.126181 1.799663 0.000000 15 C 3.967845 3.479293 3.315153 4.566034 0.000000 16 C 3.891718 3.189394 3.395783 4.279092 1.488030 17 C 4.280912 2.832865 2.881534 3.886495 2.330426 18 C 4.572335 2.941129 2.405342 3.960826 2.280127 19 O 4.390240 3.341780 2.747493 4.381862 1.409762 20 H 4.447018 4.058271 4.418591 5.083480 2.249661 21 H 5.081575 3.515581 3.654224 4.439005 3.346836 22 O 4.291279 4.325953 4.158740 5.327912 1.219331 23 O 5.337968 3.466934 2.682417 4.287898 3.405677 16 17 18 19 20 16 C 0.000000 17 C 1.410655 0.000000 18 C 2.330301 1.487958 0.000000 19 O 2.360114 2.360119 1.409713 0.000000 20 H 1.092539 2.232795 3.344684 3.341644 0.000000 21 H 2.234918 1.092802 2.248391 3.342148 2.691083 22 O 2.502465 3.538220 3.405807 2.232680 2.935082 23 O 3.537770 2.501937 1.219081 2.232657 4.530242 21 22 23 21 H 0.000000 22 O 4.533656 0.000000 23 O 2.931221 4.435114 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307347 0.703183 -0.660214 2 6 0 1.368086 1.357586 0.136133 3 6 0 1.372898 -1.350494 0.134612 4 6 0 2.309405 -0.692773 -0.662186 5 1 0 2.921534 1.260089 -1.382268 6 1 0 2.922972 -1.245123 -1.388296 7 1 0 1.210540 -2.435252 0.025965 8 1 0 1.206725 2.442450 0.026541 9 6 0 0.966132 -0.758610 1.440144 10 1 0 -0.041401 -1.150460 1.747928 11 1 0 1.697572 -1.123185 2.215051 12 6 0 0.957149 0.763757 1.438684 13 1 0 -0.058348 1.141963 1.737408 14 1 0 1.675384 1.140412 2.220063 15 6 0 -1.418692 -1.143982 -0.241016 16 6 0 -0.289950 -0.702549 -1.104330 17 6 0 -0.295952 0.708090 -1.101348 18 6 0 -1.430069 1.136115 -0.238451 19 8 0 -2.077516 -0.007737 0.271163 20 1 0 0.068926 -1.337944 -1.917426 21 1 0 0.059247 1.353108 -1.908815 22 8 0 -1.870163 -2.224154 0.099818 23 8 0 -1.894981 2.210890 0.100479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205246 0.8812540 0.6760382 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6251435061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.002925 0.001333 -0.010852 Ang= -1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503881570543E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512472 -0.000834568 0.000607748 2 6 -0.000026766 -0.000670473 -0.000967271 3 6 -0.000170763 0.000440997 -0.000620205 4 6 0.000014894 0.000834907 0.000474561 5 1 0.000311831 -0.000146700 -0.000182989 6 1 0.000157323 0.000414149 -0.000052125 7 1 -0.000138410 0.000059011 0.000301209 8 1 0.000161707 -0.000048921 0.000451850 9 6 -0.000424743 -0.000265322 -0.000260559 10 1 0.000002876 -0.000121513 -0.000027174 11 1 0.000062391 0.000005924 -0.000029899 12 6 -0.000136932 0.000198666 0.000038492 13 1 -0.000027103 -0.000125800 0.000012740 14 1 -0.000121203 0.000177261 0.000017020 15 6 -0.000208380 -0.002419033 -0.000303064 16 6 0.000387833 -0.001109097 -0.000212528 17 6 -0.000660884 0.000810666 -0.000133673 18 6 -0.001991362 0.001985790 -0.000574736 19 8 -0.000037452 0.000063356 0.000110841 20 1 -0.000163854 0.000216926 0.000371840 21 1 -0.000036337 0.000098768 0.000281836 22 8 0.000247073 0.002681694 0.000240537 23 8 0.002285788 -0.002246691 0.000455550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002681694 RMS 0.000764035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003236505 RMS 0.000409373 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 16 24 26 27 29 30 31 32 33 34 36 37 38 39 40 41 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.16134 0.00241 0.00492 0.00741 0.00979 Eigenvalues --- 0.01114 0.01183 0.01598 0.01634 0.01954 Eigenvalues --- 0.02076 0.02647 0.03416 0.03496 0.03653 Eigenvalues --- 0.03751 0.03834 0.04200 0.04709 0.04801 Eigenvalues --- 0.05098 0.05220 0.05506 0.05783 0.06665 Eigenvalues --- 0.07034 0.07150 0.07480 0.07642 0.09045 Eigenvalues --- 0.09743 0.10168 0.11181 0.11804 0.13761 Eigenvalues --- 0.14311 0.15401 0.20029 0.22057 0.28348 Eigenvalues --- 0.29011 0.30519 0.31856 0.32088 0.32181 Eigenvalues --- 0.32218 0.32445 0.32956 0.35056 0.35194 Eigenvalues --- 0.36279 0.36819 0.37887 0.40732 0.41489 Eigenvalues --- 0.47398 0.50597 0.52777 0.55470 0.60956 Eigenvalues --- 0.76560 1.02440 1.14788 Eigenvectors required to have negative eigenvalues: R6 R10 A44 A45 D61 1 -0.32695 -0.32315 -0.31014 -0.29580 0.21596 D66 R2 R20 D58 D57 1 -0.21331 -0.21093 0.20958 -0.19352 0.19328 RFO step: Lambda0=2.815563814D-06 Lambda=-6.90453865D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00529139 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00002138 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63522 -0.00048 0.00000 -0.00024 -0.00024 2.63498 R2 2.63798 0.00127 0.00000 0.00179 0.00179 2.63977 R3 2.07761 0.00003 0.00000 0.00015 0.00015 2.07776 R4 2.08297 0.00005 0.00000 -0.00001 -0.00001 2.08296 R5 2.81445 -0.00001 0.00000 0.00086 0.00086 2.81530 R6 4.58814 -0.00012 0.00000 -0.01065 -0.01066 4.57749 R7 2.63516 -0.00054 0.00000 -0.00023 -0.00023 2.63492 R8 2.08287 0.00005 0.00000 0.00006 0.00006 2.08293 R9 2.81576 -0.00029 0.00000 -0.00057 -0.00057 2.81519 R10 4.59454 -0.00015 0.00000 -0.01394 -0.01394 4.58061 R11 2.07766 -0.00001 0.00000 0.00006 0.00006 2.07772 R12 2.12407 -0.00008 0.00000 0.00003 0.00003 2.12411 R13 2.12827 -0.00006 0.00000 -0.00012 -0.00012 2.12815 R14 2.87691 0.00000 0.00000 -0.00061 -0.00061 2.87630 R15 2.12416 -0.00003 0.00000 -0.00013 -0.00013 2.12403 R16 2.12817 -0.00003 0.00000 0.00000 0.00000 2.12817 R17 2.81197 0.00013 0.00000 0.00029 0.00029 2.81226 R18 2.66406 0.00004 0.00000 -0.00028 -0.00028 2.66379 R19 2.30420 0.00270 0.00000 0.00250 0.00250 2.30670 R20 2.66575 -0.00056 0.00000 -0.00106 -0.00105 2.66470 R21 2.06460 0.00013 0.00000 0.00026 0.00026 2.06486 R22 2.81183 0.00023 0.00000 0.00038 0.00038 2.81221 R23 2.06510 -0.00003 0.00000 -0.00032 -0.00032 2.06478 R24 2.66397 0.00013 0.00000 -0.00011 -0.00011 2.66386 R25 2.30373 0.00324 0.00000 0.00308 0.00308 2.30681 A1 2.06130 -0.00003 0.00000 0.00021 0.00021 2.06151 A2 2.11019 -0.00030 0.00000 -0.00267 -0.00267 2.10752 A3 2.09994 0.00032 0.00000 0.00168 0.00167 2.10161 A4 2.09866 0.00034 0.00000 0.00476 0.00475 2.10341 A5 2.09229 -0.00022 0.00000 -0.00353 -0.00352 2.08877 A6 1.45176 -0.00007 0.00000 -0.00245 -0.00245 1.44931 A7 2.02527 -0.00016 0.00000 -0.00338 -0.00340 2.02187 A8 1.40925 0.00029 0.00000 0.00655 0.00655 1.41581 A9 2.19832 0.00002 0.00000 0.00387 0.00386 2.20218 A10 2.10227 0.00020 0.00000 0.00088 0.00087 2.10314 A11 2.09050 -0.00024 0.00000 -0.00160 -0.00161 2.08890 A12 1.44596 -0.00004 0.00000 0.00121 0.00121 1.44717 A13 2.02316 0.00001 0.00000 -0.00110 -0.00111 2.02205 A14 1.41303 0.00016 0.00000 0.00435 0.00436 1.41738 A15 2.20313 0.00006 0.00000 -0.00048 -0.00048 2.20265 A16 2.05994 0.00006 0.00000 0.00163 0.00162 2.06156 A17 2.09918 0.00040 0.00000 0.00261 0.00261 2.10179 A18 2.11204 -0.00047 0.00000 -0.00486 -0.00487 2.10718 A19 1.92425 -0.00006 0.00000 -0.00014 -0.00013 1.92412 A20 1.87232 -0.00005 0.00000 0.00066 0.00066 1.87297 A21 1.98012 0.00028 0.00000 0.00127 0.00126 1.98138 A22 1.85553 0.00005 0.00000 -0.00043 -0.00043 1.85510 A23 1.92153 -0.00019 0.00000 -0.00120 -0.00121 1.92032 A24 1.90519 -0.00004 0.00000 -0.00021 -0.00021 1.90499 A25 1.98005 0.00010 0.00000 0.00122 0.00121 1.98125 A26 1.92574 -0.00009 0.00000 -0.00155 -0.00154 1.92420 A27 1.87286 0.00005 0.00000 0.00010 0.00011 1.87296 A28 1.91935 -0.00002 0.00000 0.00114 0.00115 1.92049 A29 1.90712 -0.00008 0.00000 -0.00225 -0.00224 1.90487 A30 1.85381 0.00003 0.00000 0.00129 0.00129 1.85509 A31 1.90305 -0.00004 0.00000 0.00025 0.00025 1.90330 A32 2.35440 -0.00012 0.00000 -0.00088 -0.00088 2.35351 A33 2.02574 0.00016 0.00000 0.00063 0.00063 2.02637 A34 1.86732 0.00011 0.00000 -0.00002 -0.00003 1.86730 A35 2.10414 -0.00038 0.00000 -0.00251 -0.00251 2.10164 A36 2.19511 0.00027 0.00000 0.00348 0.00348 2.19859 A37 1.86724 0.00007 0.00000 -0.00002 -0.00002 1.86723 A38 2.19850 0.00028 0.00000 0.00084 0.00084 2.19934 A39 2.10186 -0.00037 0.00000 -0.00089 -0.00089 2.10097 A40 1.90317 -0.00008 0.00000 0.00017 0.00017 1.90334 A41 2.35394 -0.00004 0.00000 -0.00046 -0.00046 2.35348 A42 2.02606 0.00011 0.00000 0.00030 0.00030 2.02636 A43 1.88390 -0.00007 0.00000 -0.00042 -0.00042 1.88348 A44 1.10520 0.00040 0.00000 0.00407 0.00406 1.10926 A45 1.10847 0.00041 0.00000 0.00208 0.00207 1.11054 D1 -2.94278 -0.00016 0.00000 -0.00581 -0.00582 -2.94860 D2 0.59883 -0.00004 0.00000 0.00111 0.00111 0.59995 D3 -1.63215 0.00004 0.00000 -0.00089 -0.00090 -1.63305 D4 0.03517 -0.00022 0.00000 -0.01103 -0.01104 0.02413 D5 -2.70641 -0.00009 0.00000 -0.00411 -0.00410 -2.71051 D6 1.34579 -0.00001 0.00000 -0.00611 -0.00611 1.33968 D7 -0.00186 0.00002 0.00000 0.00215 0.00214 0.00029 D8 2.97543 -0.00010 0.00000 -0.00256 -0.00257 2.97286 D9 -2.98080 0.00013 0.00000 0.00776 0.00776 -2.97304 D10 -0.00351 0.00002 0.00000 0.00305 0.00305 -0.00046 D11 -0.56715 -0.00003 0.00000 -0.00757 -0.00757 -0.57471 D12 -2.72966 -0.00001 0.00000 -0.00879 -0.00877 -2.73844 D13 1.54108 -0.00003 0.00000 -0.00957 -0.00956 1.53152 D14 2.95823 -0.00002 0.00000 -0.00275 -0.00277 2.95546 D15 0.79571 0.00000 0.00000 -0.00397 -0.00398 0.79174 D16 -1.21672 -0.00002 0.00000 -0.00475 -0.00476 -1.22149 D17 1.25379 -0.00031 0.00000 -0.01130 -0.01131 1.24248 D18 -0.90872 -0.00029 0.00000 -0.01252 -0.01252 -0.92124 D19 -2.92116 -0.00031 0.00000 -0.01330 -0.01331 -2.93447 D20 1.92823 -0.00018 0.00000 -0.00046 -0.00046 1.92777 D21 -2.22146 0.00013 0.00000 0.00356 0.00354 -2.21793 D22 -0.20478 0.00015 0.00000 0.00473 0.00475 -0.20003 D23 2.94260 0.00011 0.00000 0.00585 0.00586 2.94846 D24 -0.03342 0.00013 0.00000 0.00985 0.00985 -0.02357 D25 -0.60033 0.00002 0.00000 0.00040 0.00040 -0.59993 D26 2.70683 0.00005 0.00000 0.00440 0.00439 2.71123 D27 1.63219 0.00000 0.00000 0.00012 0.00013 1.63232 D28 -1.34383 0.00003 0.00000 0.00413 0.00412 -1.33971 D29 2.74463 -0.00008 0.00000 -0.00760 -0.00760 2.73703 D30 -1.52515 -0.00008 0.00000 -0.00782 -0.00781 -1.53297 D31 0.58034 0.00001 0.00000 -0.00685 -0.00684 0.57350 D32 -0.78074 -0.00011 0.00000 -0.01237 -0.01236 -0.79310 D33 1.23266 -0.00011 0.00000 -0.01258 -0.01257 1.22009 D34 -2.94503 -0.00002 0.00000 -0.01161 -0.01160 -2.95664 D35 0.93003 0.00015 0.00000 -0.00756 -0.00756 0.92247 D36 2.94343 0.00015 0.00000 -0.00777 -0.00777 2.93566 D37 -1.23427 0.00024 0.00000 -0.00680 -0.00679 -1.24106 D38 -1.93480 0.00022 0.00000 0.00392 0.00393 -1.93087 D39 2.21052 0.00004 0.00000 0.00441 0.00442 2.21494 D40 0.19289 -0.00010 0.00000 0.00267 0.00268 0.19557 D41 -0.00870 0.00000 0.00000 0.00954 0.00955 0.00085 D42 2.15730 -0.00005 0.00000 0.00929 0.00929 2.16658 D43 -2.09750 -0.00007 0.00000 0.01020 0.01020 -2.08731 D44 -2.17447 0.00002 0.00000 0.00972 0.00973 -2.16475 D45 -0.00848 -0.00003 0.00000 0.00947 0.00947 0.00099 D46 2.01991 -0.00005 0.00000 0.01038 0.01038 2.03029 D47 2.07812 0.00009 0.00000 0.01104 0.01105 2.08917 D48 -2.03907 0.00003 0.00000 0.01079 0.01079 -2.02828 D49 -0.01068 0.00002 0.00000 0.01170 0.01170 0.00102 D50 -0.00588 -0.00001 0.00000 -0.00379 -0.00379 -0.00967 D51 -2.67444 -0.00011 0.00000 -0.00670 -0.00670 -2.68114 D52 3.13653 -0.00006 0.00000 -0.00732 -0.00732 3.12921 D53 0.46797 -0.00017 0.00000 -0.01023 -0.01023 0.45774 D54 0.01166 0.00001 0.00000 0.00394 0.00394 0.01560 D55 -3.13058 0.00006 0.00000 0.00673 0.00673 -3.12385 D56 -0.00197 0.00000 0.00000 0.00209 0.00208 0.00011 D57 -2.64008 0.00016 0.00000 0.00254 0.00254 -2.63754 D58 2.63495 -0.00012 0.00000 0.00302 0.00303 2.63798 D59 -0.00316 0.00004 0.00000 0.00348 0.00349 0.00033 D60 -1.75890 -0.00011 0.00000 -0.00216 -0.00216 -1.76106 D61 1.94957 -0.00013 0.00000 -0.00418 -0.00418 1.94539 D62 0.00922 0.00001 0.00000 0.00026 0.00026 0.00948 D63 -3.12889 -0.00001 0.00000 -0.00026 -0.00026 -3.12916 D64 2.68081 0.00007 0.00000 0.00041 0.00042 2.68123 D65 -0.45730 0.00005 0.00000 -0.00011 -0.00011 -0.45741 D66 -1.94276 0.00006 0.00000 -0.00170 -0.00169 -1.94445 D67 1.76350 0.00010 0.00000 -0.00150 -0.00149 1.76201 D68 -0.01289 -0.00001 0.00000 -0.00264 -0.00264 -0.01553 D69 3.12595 0.00000 0.00000 -0.00222 -0.00222 3.12373 Item Value Threshold Converged? Maximum Force 0.003237 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.025415 0.001800 NO RMS Displacement 0.005290 0.001200 NO Predicted change in Energy=-3.324563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903871 -1.304652 -0.230442 2 6 0 -1.620519 -1.542011 0.260410 3 6 0 -2.538276 1.009088 0.263967 4 6 0 -3.376780 0.009766 -0.228431 5 1 0 -3.462156 -2.096256 -0.750620 6 1 0 -4.311670 0.265909 -0.747305 7 1 0 -2.790662 2.072352 0.120072 8 1 0 -1.137502 -2.521879 0.113701 9 6 0 -1.615748 0.707534 1.394150 10 1 0 -0.752099 1.426944 1.393802 11 1 0 -2.182804 0.895213 2.348863 12 6 0 -1.100976 -0.724846 1.392578 13 1 0 0.023002 -0.730115 1.392480 14 1 0 -1.419151 -1.232634 2.346095 15 6 0 -0.051701 1.678186 -0.905647 16 6 0 -1.159158 0.816162 -1.400772 17 6 0 -0.680220 -0.510108 -1.401275 18 6 0 0.722516 -0.465925 -0.906312 19 8 0 1.062564 0.868633 -0.605561 20 1 0 -1.920574 1.223819 -2.070103 21 1 0 -1.004926 -1.310152 -2.070863 22 8 0 0.088317 2.876009 -0.716932 23 8 0 1.595644 -1.298060 -0.718331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394370 0.000000 3 C 2.394054 2.711162 0.000000 4 C 1.396905 2.394041 1.394342 0.000000 5 H 1.099502 2.172786 3.395012 2.171474 0.000000 6 H 2.171569 3.395050 2.172536 1.099481 2.510281 7 H 3.397033 3.801651 1.102241 2.172383 4.311183 8 H 2.172587 1.102256 3.801641 3.397153 2.516391 9 C 2.889196 2.519096 1.489734 2.494170 3.983780 10 H 3.837956 3.294453 2.154428 3.395436 4.935169 11 H 3.465856 3.258507 2.118046 2.975238 4.493598 12 C 2.494153 1.489795 2.519151 2.889050 3.471201 13 H 3.395666 2.154511 3.295226 3.838397 4.313414 14 H 2.974579 2.118100 3.257762 3.464686 3.809114 15 C 4.181878 3.767034 2.828205 3.781323 5.089367 16 C 2.985222 2.921192 2.170379 2.634864 3.769440 17 C 2.635673 2.170295 2.921192 2.986180 3.267780 18 C 3.782981 2.830020 3.765366 4.182109 4.493741 19 O 4.538336 3.709454 3.707002 4.537363 5.411535 20 H 3.277864 3.629207 2.423953 2.643146 3.891068 21 H 2.644460 2.422301 3.630629 3.280614 2.898100 22 O 5.164086 4.836757 3.368464 4.523370 6.109862 23 O 4.525893 3.370630 4.834991 5.164824 5.120498 6 7 8 9 10 6 H 0.000000 7 H 2.515759 0.000000 8 H 4.311431 4.882616 0.000000 9 C 3.471147 2.205998 3.506762 0.000000 10 H 4.313106 2.488912 4.168980 1.124029 0.000000 11 H 3.809771 2.592809 4.214869 1.126167 1.800500 12 C 3.983623 3.506940 2.205944 1.522073 2.179889 13 H 4.935597 4.170078 2.488465 2.179986 2.292092 14 H 4.492374 4.214161 2.593272 2.170046 2.902615 15 C 4.490761 2.951165 4.456297 2.945756 2.416846 16 C 3.266210 2.559841 3.665599 2.834055 2.889359 17 C 3.770585 3.665728 2.559587 3.189400 3.401440 18 C 5.089587 4.454070 2.954157 3.483764 3.323847 19 O 5.409784 4.101565 4.105265 3.346365 2.757202 20 H 2.895639 2.504781 4.405957 3.515753 3.661315 21 H 3.894911 4.407990 2.501635 4.055919 4.422614 22 O 5.115997 3.104023 5.597301 3.473153 2.694677 23 O 6.110908 5.594844 3.108069 4.335669 4.171168 11 12 13 14 15 11 H 0.000000 12 C 2.170121 0.000000 13 H 2.902058 1.123990 0.000000 14 H 2.260732 1.126178 1.800475 0.000000 15 C 3.968184 3.486744 3.329697 4.573469 0.000000 16 C 3.887656 3.190752 3.404516 4.278338 1.488185 17 C 4.277409 2.833508 2.889289 3.887267 2.330089 18 C 4.570531 2.945685 2.417346 3.968971 2.279611 19 O 4.388821 3.348529 2.762038 4.391641 1.409615 20 H 4.438920 4.056994 4.425474 5.078227 2.248353 21 H 5.077894 3.513863 3.658937 4.437015 3.346122 22 O 4.298912 4.339425 4.178279 5.341867 1.220654 23 O 5.338052 3.472214 2.692821 4.299299 3.406887 16 17 18 19 20 16 C 0.000000 17 C 1.410097 0.000000 18 C 2.330008 1.488157 0.000000 19 O 2.360332 2.360378 1.409655 0.000000 20 H 1.092676 2.234348 3.345978 3.342178 0.000000 21 H 2.234730 1.092635 2.247878 3.341965 2.694331 22 O 2.503358 3.539034 3.406845 2.234081 2.931969 23 O 3.539011 2.503365 1.220712 2.234155 4.533316 21 22 23 21 H 0.000000 22 O 4.533459 0.000000 23 O 2.931288 4.437892 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307503 0.695866 -0.664825 2 6 0 1.372341 1.355226 0.132034 3 6 0 1.369252 -1.355931 0.135993 4 6 0 2.306006 -0.701036 -0.662628 5 1 0 2.916436 1.250675 -1.393036 6 1 0 2.913334 -1.259601 -1.389276 7 1 0 1.208656 -2.441636 0.034068 8 1 0 1.213882 2.440972 0.027079 9 6 0 0.965313 -0.759013 1.439767 10 1 0 -0.046063 -1.141995 1.746170 11 1 0 1.691746 -1.128513 2.216953 12 6 0 0.967645 0.763057 1.437808 13 1 0 -0.042151 1.150092 1.744190 14 1 0 1.696036 1.132212 2.213339 15 6 0 -1.425735 -1.139621 -0.238180 16 6 0 -0.292410 -0.705274 -1.099349 17 6 0 -0.292044 0.704824 -1.099624 18 6 0 -1.425049 1.139990 -0.238497 19 8 0 -2.077952 0.000427 0.273600 20 1 0 0.065826 -1.347322 -1.907670 21 1 0 0.066054 1.347009 -1.907841 22 8 0 -1.886669 -2.218561 0.098608 23 8 0 -1.885465 2.219331 0.097921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200621 0.8806819 0.6752573 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5417458378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000707 -0.000479 0.001998 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504193533469E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052524 0.000092856 -0.000010204 2 6 0.000058745 0.000077307 0.000066545 3 6 0.000063861 -0.000023896 0.000012362 4 6 0.000042461 -0.000121857 -0.000060302 5 1 -0.000017453 0.000043890 -0.000011013 6 1 -0.000021829 -0.000072180 -0.000005821 7 1 -0.000026422 -0.000003311 0.000001921 8 1 -0.000058602 -0.000010347 -0.000000780 9 6 0.000043524 0.000027188 0.000022460 10 1 -0.000001523 -0.000004550 -0.000002288 11 1 0.000002097 0.000012896 0.000002078 12 6 -0.000020252 -0.000011062 0.000004940 13 1 0.000007348 0.000012122 -0.000013920 14 1 0.000014253 -0.000016409 -0.000003308 15 6 0.000017498 0.000230576 0.000042957 16 6 -0.000039799 0.000014538 -0.000059870 17 6 -0.000017603 -0.000064146 -0.000038467 18 6 0.000276323 -0.000219858 0.000101697 19 8 -0.000005148 -0.000036319 0.000016005 20 1 0.000040617 -0.000011788 0.000055822 21 1 -0.000019755 0.000062952 -0.000018885 22 8 -0.000019703 -0.000258963 -0.000044364 23 8 -0.000266114 0.000280361 -0.000057568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280361 RMS 0.000085341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390322 RMS 0.000048756 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 16 24 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.16461 0.00040 0.00583 0.00829 0.00977 Eigenvalues --- 0.01086 0.01174 0.01550 0.01660 0.01955 Eigenvalues --- 0.02078 0.02741 0.03414 0.03492 0.03652 Eigenvalues --- 0.03748 0.03833 0.04189 0.04707 0.04793 Eigenvalues --- 0.05108 0.05227 0.05735 0.05855 0.06772 Eigenvalues --- 0.07042 0.07182 0.07483 0.07683 0.09057 Eigenvalues --- 0.09845 0.10194 0.11284 0.11812 0.13772 Eigenvalues --- 0.14323 0.15404 0.20288 0.22057 0.28387 Eigenvalues --- 0.29015 0.30529 0.31860 0.32087 0.32181 Eigenvalues --- 0.32222 0.32456 0.32955 0.35065 0.35223 Eigenvalues --- 0.36283 0.36843 0.37896 0.40783 0.41570 Eigenvalues --- 0.47667 0.50735 0.52815 0.55464 0.61183 Eigenvalues --- 0.76588 1.03061 1.14879 Eigenvectors required to have negative eigenvalues: R6 R10 A44 A45 D61 1 -0.33144 -0.32624 -0.30976 -0.29284 0.21523 D66 R2 R20 D58 D57 1 -0.21179 -0.21086 0.20723 -0.19710 0.19604 RFO step: Lambda0=4.207832958D-08 Lambda=-1.04525336D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158850 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00000 0.00000 -0.00002 -0.00002 2.63496 R2 2.63977 -0.00019 0.00000 -0.00025 -0.00025 2.63952 R3 2.07776 -0.00002 0.00000 -0.00003 -0.00003 2.07773 R4 2.08296 -0.00002 0.00000 -0.00001 -0.00001 2.08296 R5 2.81530 -0.00002 0.00000 -0.00006 -0.00006 2.81525 R6 4.57749 0.00001 0.00000 0.00253 0.00253 4.58002 R7 2.63492 0.00006 0.00000 0.00004 0.00004 2.63497 R8 2.08293 0.00000 0.00000 0.00002 0.00002 2.08295 R9 2.81519 0.00003 0.00000 0.00005 0.00005 2.81524 R10 4.58061 -0.00002 0.00000 -0.00113 -0.00113 4.57948 R11 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R12 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87630 -0.00001 0.00000 0.00001 0.00001 2.87631 R15 2.12403 0.00001 0.00000 0.00007 0.00007 2.12410 R16 2.12817 0.00000 0.00000 -0.00003 -0.00003 2.12814 R17 2.81226 -0.00001 0.00000 0.00003 0.00003 2.81230 R18 2.66379 -0.00001 0.00000 0.00003 0.00003 2.66382 R19 2.30670 -0.00026 0.00000 -0.00022 -0.00022 2.30648 R20 2.66470 -0.00002 0.00000 0.00001 0.00001 2.66470 R21 2.06486 -0.00007 0.00000 -0.00017 -0.00017 2.06468 R22 2.81221 0.00003 0.00000 0.00008 0.00008 2.81229 R23 2.06478 -0.00005 0.00000 -0.00011 -0.00011 2.06467 R24 2.66386 -0.00005 0.00000 -0.00004 -0.00004 2.66382 R25 2.30681 -0.00039 0.00000 -0.00032 -0.00032 2.30649 A1 2.06151 0.00001 0.00000 0.00003 0.00003 2.06154 A2 2.10752 0.00004 0.00000 0.00022 0.00022 2.10774 A3 2.10161 -0.00005 0.00000 -0.00027 -0.00027 2.10134 A4 2.10341 -0.00005 0.00000 -0.00053 -0.00053 2.10288 A5 2.08877 0.00004 0.00000 0.00039 0.00039 2.08916 A6 1.44931 -0.00002 0.00000 -0.00147 -0.00147 1.44784 A7 2.02187 0.00001 0.00000 0.00010 0.00010 2.02197 A8 1.41581 0.00000 0.00000 0.00143 0.00143 1.41723 A9 2.20218 0.00000 0.00000 0.00000 0.00000 2.20218 A10 2.10314 -0.00002 0.00000 -0.00024 -0.00024 2.10290 A11 2.08890 0.00002 0.00000 0.00009 0.00009 2.08899 A12 1.44717 0.00000 0.00000 0.00096 0.00096 1.44813 A13 2.02205 0.00000 0.00000 -0.00002 -0.00002 2.02203 A14 1.41738 0.00000 0.00000 -0.00048 -0.00048 1.41690 A15 2.20265 -0.00001 0.00000 -0.00022 -0.00022 2.20243 A16 2.06156 -0.00001 0.00000 -0.00003 -0.00003 2.06153 A17 2.10179 -0.00007 0.00000 -0.00044 -0.00044 2.10136 A18 2.10718 0.00008 0.00000 0.00056 0.00056 2.10773 A19 1.92412 0.00001 0.00000 0.00004 0.00004 1.92415 A20 1.87297 0.00001 0.00000 -0.00002 -0.00002 1.87295 A21 1.98138 -0.00003 0.00000 -0.00011 -0.00011 1.98127 A22 1.85510 -0.00001 0.00000 -0.00003 -0.00003 1.85507 A23 1.92032 0.00002 0.00000 -0.00004 -0.00004 1.92028 A24 1.90499 0.00000 0.00000 0.00017 0.00017 1.90516 A25 1.98125 -0.00002 0.00000 0.00001 0.00001 1.98126 A26 1.92420 0.00001 0.00000 -0.00009 -0.00009 1.92411 A27 1.87296 0.00000 0.00000 0.00010 0.00010 1.87307 A28 1.92049 0.00001 0.00000 -0.00021 -0.00021 1.92029 A29 1.90487 0.00001 0.00000 0.00029 0.00029 1.90517 A30 1.85509 0.00000 0.00000 -0.00011 -0.00011 1.85499 A31 1.90330 0.00001 0.00000 0.00001 0.00001 1.90330 A32 2.35351 0.00000 0.00000 0.00005 0.00005 2.35356 A33 2.02637 -0.00002 0.00000 -0.00006 -0.00006 2.02632 A34 1.86730 0.00000 0.00000 -0.00004 -0.00004 1.86725 A35 2.10164 0.00004 0.00000 -0.00016 -0.00016 2.10147 A36 2.19859 -0.00003 0.00000 0.00023 0.00023 2.19883 A37 1.86723 -0.00001 0.00000 0.00004 0.00004 1.86727 A38 2.19934 -0.00005 0.00000 -0.00051 -0.00051 2.19883 A39 2.10097 0.00006 0.00000 0.00053 0.00053 2.10150 A40 1.90334 0.00001 0.00000 -0.00005 -0.00005 1.90329 A41 2.35348 0.00002 0.00000 0.00009 0.00009 2.35357 A42 2.02636 -0.00003 0.00000 -0.00004 -0.00004 2.02632 A43 1.88348 -0.00001 0.00000 0.00003 0.00003 1.88351 A44 1.10926 -0.00005 0.00000 0.00044 0.00044 1.10971 A45 1.11054 -0.00006 0.00000 -0.00093 -0.00093 1.10961 D1 -2.94860 0.00001 0.00000 -0.00049 -0.00049 -2.94909 D2 0.59995 0.00000 0.00000 -0.00038 -0.00038 0.59956 D3 -1.63305 0.00001 0.00000 0.00042 0.00042 -1.63263 D4 0.02413 0.00000 0.00000 -0.00069 -0.00069 0.02344 D5 -2.71051 -0.00001 0.00000 -0.00059 -0.00059 -2.71110 D6 1.33968 0.00000 0.00000 0.00022 0.00022 1.33990 D7 0.00029 0.00000 0.00000 -0.00047 -0.00047 -0.00018 D8 2.97286 0.00001 0.00000 0.00017 0.00017 2.97303 D9 -2.97304 0.00000 0.00000 -0.00031 -0.00031 -2.97335 D10 -0.00046 0.00001 0.00000 0.00033 0.00033 -0.00013 D11 -0.57471 0.00001 0.00000 0.00149 0.00149 -0.57323 D12 -2.73844 0.00001 0.00000 0.00182 0.00182 -2.73662 D13 1.53152 0.00001 0.00000 0.00194 0.00194 1.53346 D14 2.95546 0.00002 0.00000 0.00174 0.00174 2.95720 D15 0.79174 0.00002 0.00000 0.00207 0.00207 0.79381 D16 -1.22149 0.00002 0.00000 0.00219 0.00219 -1.21930 D17 1.24248 0.00001 0.00000 -0.00030 -0.00031 1.24218 D18 -0.92124 0.00001 0.00000 0.00003 0.00003 -0.92122 D19 -2.93447 0.00001 0.00000 0.00014 0.00014 -2.93432 D20 1.92777 0.00003 0.00000 0.00181 0.00181 1.92958 D21 -2.21793 -0.00002 0.00000 0.00129 0.00129 -2.21664 D22 -0.20003 0.00000 0.00000 0.00246 0.00246 -0.19757 D23 2.94846 0.00000 0.00000 0.00072 0.00072 2.94918 D24 -0.02357 0.00000 0.00000 0.00018 0.00017 -0.02340 D25 -0.59993 0.00001 0.00000 0.00025 0.00025 -0.59968 D26 2.71123 0.00001 0.00000 -0.00029 -0.00029 2.71093 D27 1.63232 0.00000 0.00000 0.00061 0.00061 1.63293 D28 -1.33971 0.00000 0.00000 0.00007 0.00007 -1.33964 D29 2.73703 -0.00001 0.00000 0.00076 0.00076 2.73779 D30 -1.53297 -0.00001 0.00000 0.00073 0.00073 -1.53224 D31 0.57350 -0.00001 0.00000 0.00086 0.00086 0.57436 D32 -0.79310 -0.00001 0.00000 0.00026 0.00026 -0.79284 D33 1.22009 0.00000 0.00000 0.00023 0.00023 1.22032 D34 -2.95664 -0.00001 0.00000 0.00036 0.00037 -2.95627 D35 0.92247 -0.00002 0.00000 -0.00055 -0.00055 0.92192 D36 2.93566 -0.00002 0.00000 -0.00057 -0.00057 2.93509 D37 -1.24106 -0.00002 0.00000 -0.00044 -0.00044 -1.24150 D38 -1.93087 0.00001 0.00000 0.00176 0.00176 -1.92911 D39 2.21494 0.00002 0.00000 0.00214 0.00214 2.21708 D40 0.19557 0.00003 0.00000 0.00256 0.00256 0.19813 D41 0.00085 0.00000 0.00000 -0.00162 -0.00161 -0.00077 D42 2.16658 0.00000 0.00000 -0.00188 -0.00188 2.16470 D43 -2.08731 0.00000 0.00000 -0.00196 -0.00196 -2.08927 D44 -2.16475 0.00000 0.00000 -0.00155 -0.00155 -2.16630 D45 0.00099 0.00000 0.00000 -0.00182 -0.00182 -0.00083 D46 2.03029 0.00000 0.00000 -0.00190 -0.00190 2.02839 D47 2.08917 -0.00001 0.00000 -0.00160 -0.00160 2.08758 D48 -2.02828 -0.00001 0.00000 -0.00186 -0.00186 -2.03014 D49 0.00102 0.00000 0.00000 -0.00194 -0.00194 -0.00092 D50 -0.00967 -0.00001 0.00000 -0.00011 -0.00010 -0.00977 D51 -2.68114 -0.00001 0.00000 -0.00023 -0.00023 -2.68137 D52 3.12921 -0.00001 0.00000 -0.00032 -0.00032 3.12889 D53 0.45774 0.00000 0.00000 -0.00044 -0.00044 0.45730 D54 0.01560 0.00001 0.00000 0.00041 0.00041 0.01601 D55 -3.12385 0.00001 0.00000 0.00058 0.00058 -3.12327 D56 0.00011 0.00001 0.00000 -0.00022 -0.00022 -0.00011 D57 -2.63754 -0.00002 0.00000 -0.00056 -0.00056 -2.63810 D58 2.63798 0.00003 0.00000 -0.00024 -0.00024 2.63774 D59 0.00033 0.00000 0.00000 -0.00057 -0.00057 -0.00024 D60 -1.76106 0.00004 0.00000 -0.00022 -0.00022 -1.76129 D61 1.94539 0.00003 0.00000 -0.00026 -0.00026 1.94513 D62 0.00948 0.00000 0.00000 0.00048 0.00048 0.00997 D63 -3.12916 0.00000 0.00000 0.00042 0.00042 -3.12874 D64 2.68123 -0.00001 0.00000 0.00044 0.00044 2.68167 D65 -0.45741 -0.00001 0.00000 0.00038 0.00038 -0.45703 D66 -1.94445 -0.00004 0.00000 -0.00063 -0.00063 -1.94508 D67 1.76201 -0.00005 0.00000 -0.00082 -0.00082 1.76119 D68 -0.01553 -0.00001 0.00000 -0.00055 -0.00055 -0.01608 D69 3.12373 -0.00001 0.00000 -0.00050 -0.00050 3.12323 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005504 0.001800 NO RMS Displacement 0.001589 0.001200 NO Predicted change in Energy=-5.015671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903227 -1.304986 -0.230267 2 6 0 -1.619858 -1.541504 0.260915 3 6 0 -2.538962 1.008967 0.263544 4 6 0 -3.376729 0.009079 -0.229020 5 1 0 -3.461166 -2.096894 -0.750325 6 1 0 -4.311795 0.264013 -0.748184 7 1 0 -2.792305 2.072003 0.119585 8 1 0 -1.137026 -2.521564 0.114903 9 6 0 -1.616689 0.708260 1.394195 10 1 0 -0.753879 1.428662 1.394506 11 1 0 -2.184506 0.895109 2.348618 12 6 0 -1.100207 -0.723507 1.392392 13 1 0 0.023811 -0.727202 1.390914 14 1 0 -1.416378 -1.231652 2.346365 15 6 0 -0.050711 1.677257 -0.904187 16 6 0 -1.158838 0.816673 -1.400372 17 6 0 -0.681000 -0.509996 -1.402058 18 6 0 0.721823 -0.467481 -0.907069 19 8 0 1.062762 0.866425 -0.604543 20 1 0 -1.919689 1.225801 -2.069297 21 1 0 -1.006924 -1.308859 -2.072370 22 8 0 0.090449 2.874680 -0.714535 23 8 0 1.594293 -1.300306 -0.720188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394359 0.000000 3 C 2.393933 2.711026 0.000000 4 C 1.396772 2.393938 1.394364 0.000000 5 H 1.099488 2.172897 3.394814 2.171177 0.000000 6 H 2.171188 3.394804 2.172898 1.099487 2.509472 7 H 3.396874 3.801584 1.102249 2.172265 4.310896 8 H 2.172250 1.102253 3.801600 3.396867 2.516067 9 C 2.889155 2.519082 1.489759 2.494278 3.983711 10 H 3.838283 3.294971 2.154470 3.395643 4.935509 11 H 3.465202 3.257978 2.118050 2.975006 4.492816 12 C 2.494398 1.489764 2.519083 2.889327 3.471535 13 H 3.395529 2.154445 3.294397 3.837964 4.313471 14 H 2.975757 2.118140 3.258637 3.466265 3.810420 15 C 4.181482 3.765649 2.828709 3.781675 5.089115 16 C 2.985544 2.921200 2.170330 2.635017 3.769900 17 C 2.635033 2.170471 2.921216 2.985366 3.266852 18 C 3.781595 2.828636 3.766025 4.181505 4.491876 19 O 4.536979 3.707235 3.707601 4.537085 5.410031 20 H 3.279369 3.630119 2.423357 2.643861 3.893088 21 H 2.643733 2.423640 3.629870 3.278853 2.896913 22 O 5.163934 4.835218 3.369172 4.524237 6.109975 23 O 4.524127 3.369199 4.835728 5.163990 5.117922 6 7 8 9 10 6 H 0.000000 7 H 2.516088 0.000000 8 H 4.310860 4.882707 0.000000 9 C 3.471417 2.206014 3.506912 0.000000 10 H 4.313501 2.488874 4.169948 1.124020 0.000000 11 H 3.809701 2.592892 4.214303 1.126166 1.800472 12 C 3.983912 3.506866 2.205979 1.522076 2.179857 13 H 4.935152 4.169213 2.489072 2.179864 2.291848 14 H 4.494072 4.214957 2.592554 2.170256 2.902105 15 C 4.492040 2.953010 4.455191 2.945132 2.416658 16 C 3.266790 2.560144 3.666109 2.833899 2.889613 17 C 3.769524 3.666023 2.560378 3.190407 3.403598 18 C 5.088971 4.455568 2.952796 3.485230 3.327206 19 O 5.410120 4.103574 4.103065 3.346555 2.759075 20 H 2.896989 2.503741 4.407497 3.515030 3.660354 21 H 3.892244 4.407095 2.504345 4.056805 4.424623 22 O 5.118248 3.106495 5.595901 3.471950 2.692937 23 O 6.109807 5.596421 3.106276 4.337668 4.175297 11 12 13 14 15 11 H 0.000000 12 C 2.170251 0.000000 13 H 2.902715 1.124025 0.000000 14 H 2.261225 1.126162 1.800417 0.000000 15 C 3.968070 3.484162 3.324826 4.570874 0.000000 16 C 3.887553 3.189846 3.401983 4.277850 1.488204 17 C 4.278133 2.833774 2.888708 3.887447 2.330068 18 C 4.571969 2.944973 2.415658 3.967455 2.279631 19 O 4.389389 3.345754 2.756976 4.388157 1.409631 20 H 4.438181 4.056432 4.423175 5.078432 2.248193 21 H 5.078318 3.515098 3.659929 4.438337 3.346026 22 O 4.298491 4.336329 4.172639 5.338689 1.220539 23 O 5.340107 3.472178 2.692882 4.297976 3.406725 16 17 18 19 20 16 C 0.000000 17 C 1.410100 0.000000 18 C 2.330082 1.488198 0.000000 19 O 2.360366 2.360354 1.409634 0.000000 20 H 1.092584 2.234401 3.345976 3.342105 0.000000 21 H 2.234401 1.092578 2.248202 3.342152 2.694003 22 O 2.503295 3.538906 3.406720 2.233961 2.931695 23 O 3.538923 2.503296 1.220544 2.233970 4.533142 21 22 23 21 H 0.000000 22 O 4.533205 0.000000 23 O 2.931689 4.437577 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306409 0.699172 -0.663208 2 6 0 1.370230 1.355728 0.134752 3 6 0 1.371037 -1.355298 0.133756 4 6 0 2.306755 -0.697600 -0.663812 5 1 0 2.914743 1.255978 -1.390375 6 1 0 2.915258 -1.253495 -1.391532 7 1 0 1.212479 -2.441137 0.029999 8 1 0 1.211120 2.441569 0.031819 9 6 0 0.966328 -0.761423 1.438711 10 1 0 -0.044094 -1.147060 1.744899 11 1 0 1.693853 -1.130704 2.214978 12 6 0 0.965310 0.760652 1.439099 13 1 0 -0.045884 1.144787 1.744645 14 1 0 1.691618 1.130520 2.216219 15 6 0 -1.424794 -1.139996 -0.238496 16 6 0 -0.291913 -0.704925 -1.099915 17 6 0 -0.292201 0.705175 -1.099771 18 6 0 -1.425346 1.139635 -0.238399 19 8 0 -2.077268 -0.000362 0.273920 20 1 0 0.066265 -1.346718 -1.908340 21 1 0 0.065907 1.347285 -1.907967 22 8 0 -1.885326 -2.219092 0.097924 23 8 0 -1.886426 2.218485 0.098075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200723 0.8808814 0.6754263 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5613835829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000508 0.000066 -0.000356 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198297510E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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 -0.000008759 0.000001223 -0.000000033 2 6 0.000011266 0.000001202 0.000011284 3 6 0.000007665 0.000002516 0.000010994 4 6 -0.000013644 -0.000007745 0.000000127 5 1 -0.000003244 0.000005530 -0.000004362 6 1 -0.000000626 -0.000008636 -0.000003866 7 1 -0.000004897 -0.000002678 -0.000005719 8 1 -0.000005326 0.000001434 -0.000010230 9 6 0.000011426 0.000002666 0.000002275 10 1 -0.000000715 -0.000000152 -0.000001876 11 1 0.000002688 0.000000465 0.000002075 12 6 0.000001819 0.000002722 0.000000927 13 1 -0.000001034 -0.000001191 0.000007486 14 1 -0.000005793 0.000000025 -0.000001770 15 6 -0.000000290 0.000006774 0.000001201 16 6 0.000007539 0.000012751 -0.000005219 17 6 0.000015804 -0.000006162 -0.000002866 18 6 0.000006523 -0.000010473 -0.000001074 19 8 -0.000001620 -0.000001125 0.000002516 20 1 -0.000000999 -0.000005767 0.000000813 21 1 -0.000005065 0.000001678 0.000003725 22 8 -0.000000455 -0.000008840 -0.000001900 23 8 -0.000012263 0.000013786 -0.000004507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015804 RMS 0.000006202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018863 RMS 0.000004073 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 16 24 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.16730 0.00160 0.00539 0.00791 0.00964 Eigenvalues --- 0.01075 0.01200 0.01541 0.01625 0.01959 Eigenvalues --- 0.02071 0.02742 0.03408 0.03487 0.03650 Eigenvalues --- 0.03745 0.03832 0.04179 0.04705 0.04789 Eigenvalues --- 0.05088 0.05243 0.05844 0.05888 0.06784 Eigenvalues --- 0.07044 0.07182 0.07481 0.07711 0.09069 Eigenvalues --- 0.09860 0.10209 0.11336 0.11805 0.13794 Eigenvalues --- 0.14324 0.15400 0.20362 0.22053 0.28389 Eigenvalues --- 0.29018 0.30532 0.31859 0.32086 0.32181 Eigenvalues --- 0.32224 0.32463 0.32956 0.35071 0.35234 Eigenvalues --- 0.36282 0.36860 0.37895 0.40784 0.41626 Eigenvalues --- 0.47832 0.50868 0.52861 0.55463 0.61285 Eigenvalues --- 0.76695 1.03007 1.14907 Eigenvectors required to have negative eigenvalues: R6 R10 A44 A45 D66 1 -0.33435 -0.33231 -0.30574 -0.29145 -0.21216 R2 D61 R20 D57 D58 1 -0.21113 0.21050 0.20559 0.19760 -0.19329 RFO step: Lambda0=1.997083471D-10 Lambda=-7.42556753D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062156 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63496 0.00001 0.00000 0.00006 0.00006 2.63502 R2 2.63952 -0.00001 0.00000 -0.00003 -0.00003 2.63949 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.08296 0.00000 0.00000 -0.00002 -0.00002 2.08294 R5 2.81525 0.00001 0.00000 -0.00001 -0.00001 2.81523 R6 4.58002 0.00000 0.00000 -0.00048 -0.00048 4.57954 R7 2.63497 0.00001 0.00000 0.00004 0.00004 2.63501 R8 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R9 2.81524 0.00001 0.00000 0.00002 0.00002 2.81525 R10 4.57948 0.00001 0.00000 0.00021 0.00021 4.57969 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12408 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12814 R14 2.87631 0.00000 0.00000 0.00003 0.00003 2.87634 R15 2.12410 0.00000 0.00000 -0.00002 -0.00002 2.12408 R16 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R17 2.81230 0.00000 0.00000 -0.00003 -0.00003 2.81227 R18 2.66382 0.00000 0.00000 0.00001 0.00001 2.66383 R19 2.30648 -0.00001 0.00000 -0.00004 -0.00004 2.30644 R20 2.66470 0.00000 0.00000 0.00000 0.00000 2.66470 R21 2.06468 0.00000 0.00000 -0.00002 -0.00002 2.06466 R22 2.81229 -0.00001 0.00000 0.00001 0.00001 2.81229 R23 2.06467 0.00000 0.00000 -0.00002 -0.00002 2.06466 R24 2.66382 0.00000 0.00000 -0.00001 -0.00001 2.66381 R25 2.30649 -0.00002 0.00000 -0.00006 -0.00006 2.30643 A1 2.06154 0.00000 0.00000 -0.00003 -0.00003 2.06151 A2 2.10774 0.00001 0.00000 0.00011 0.00011 2.10785 A3 2.10134 -0.00001 0.00000 -0.00010 -0.00010 2.10124 A4 2.10288 -0.00001 0.00000 -0.00013 -0.00013 2.10275 A5 2.08916 0.00000 0.00000 -0.00016 -0.00016 2.08900 A6 1.44784 0.00000 0.00000 0.00025 0.00025 1.44809 A7 2.02197 0.00001 0.00000 0.00020 0.00020 2.02217 A8 1.41723 -0.00001 0.00000 -0.00035 -0.00035 1.41689 A9 2.20218 0.00000 0.00000 0.00025 0.00025 2.20243 A10 2.10290 -0.00001 0.00000 -0.00019 -0.00019 2.10272 A11 2.08899 0.00000 0.00000 0.00010 0.00010 2.08909 A12 1.44813 0.00000 0.00000 -0.00018 -0.00018 1.44795 A13 2.02203 0.00001 0.00000 0.00012 0.00012 2.02216 A14 1.41690 0.00000 0.00000 0.00016 0.00016 1.41706 A15 2.20243 0.00000 0.00000 -0.00014 -0.00014 2.20229 A16 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10136 -0.00001 0.00000 -0.00016 -0.00016 2.10120 A18 2.10773 0.00001 0.00000 0.00014 0.00014 2.10787 A19 1.92415 0.00000 0.00000 0.00000 0.00000 1.92416 A20 1.87295 0.00000 0.00000 0.00007 0.00007 1.87302 A21 1.98127 0.00000 0.00000 -0.00002 -0.00002 1.98125 A22 1.85507 0.00000 0.00000 -0.00005 -0.00005 1.85501 A23 1.92028 0.00000 0.00000 0.00002 0.00002 1.92031 A24 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A25 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A26 1.92411 0.00000 0.00000 0.00006 0.00006 1.92417 A27 1.87307 0.00000 0.00000 -0.00011 -0.00011 1.87296 A28 1.92029 0.00000 0.00000 0.00003 0.00003 1.92032 A29 1.90517 0.00000 0.00000 -0.00005 -0.00005 1.90512 A30 1.85499 0.00000 0.00000 0.00008 0.00008 1.85506 A31 1.90330 0.00000 0.00000 -0.00002 -0.00002 1.90328 A32 2.35356 0.00000 0.00000 0.00002 0.00002 2.35358 A33 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 A34 1.86725 0.00000 0.00000 0.00003 0.00003 1.86728 A35 2.10147 0.00000 0.00000 0.00012 0.00012 2.10159 A36 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A37 1.86727 0.00000 0.00000 -0.00002 -0.00002 1.86725 A38 2.19883 0.00000 0.00000 -0.00010 -0.00010 2.19874 A39 2.10150 0.00000 0.00000 0.00008 0.00008 2.10158 A40 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A41 2.35357 0.00000 0.00000 0.00001 0.00001 2.35358 A42 2.02632 0.00000 0.00000 -0.00002 -0.00002 2.02630 A43 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A44 1.10971 0.00001 0.00000 0.00005 0.00005 1.10976 A45 1.10961 0.00001 0.00000 0.00013 0.00013 1.10973 D1 -2.94909 0.00000 0.00000 0.00000 0.00000 -2.94909 D2 0.59956 0.00000 0.00000 0.00018 0.00018 0.59975 D3 -1.63263 0.00000 0.00000 -0.00022 -0.00022 -1.63284 D4 0.02344 0.00000 0.00000 -0.00013 -0.00013 0.02331 D5 -2.71110 0.00000 0.00000 0.00006 0.00006 -2.71104 D6 1.33990 0.00000 0.00000 -0.00034 -0.00034 1.33956 D7 -0.00018 0.00000 0.00000 0.00035 0.00035 0.00017 D8 2.97303 0.00000 0.00000 0.00020 0.00020 2.97324 D9 -2.97335 0.00000 0.00000 0.00045 0.00045 -2.97290 D10 -0.00013 0.00000 0.00000 0.00030 0.00030 0.00017 D11 -0.57323 0.00000 0.00000 -0.00105 -0.00105 -0.57428 D12 -2.73662 0.00000 0.00000 -0.00113 -0.00113 -2.73775 D13 1.53346 0.00000 0.00000 -0.00119 -0.00119 1.53227 D14 2.95720 0.00000 0.00000 -0.00080 -0.00080 2.95640 D15 0.79381 0.00000 0.00000 -0.00088 -0.00088 0.79293 D16 -1.21930 0.00000 0.00000 -0.00094 -0.00094 -1.22024 D17 1.24218 0.00000 0.00000 -0.00064 -0.00064 1.24154 D18 -0.92122 0.00000 0.00000 -0.00071 -0.00071 -0.92193 D19 -2.93432 0.00000 0.00000 -0.00078 -0.00078 -2.93510 D20 1.92958 0.00000 0.00000 -0.00025 -0.00025 1.92933 D21 -2.21664 0.00000 0.00000 -0.00037 -0.00037 -2.21701 D22 -0.19757 0.00000 0.00000 -0.00032 -0.00032 -0.19789 D23 2.94918 0.00000 0.00000 -0.00018 -0.00018 2.94899 D24 -0.02340 0.00000 0.00000 -0.00001 -0.00001 -0.02340 D25 -0.59968 0.00000 0.00000 -0.00005 -0.00005 -0.59973 D26 2.71093 0.00000 0.00000 0.00012 0.00012 2.71105 D27 1.63293 0.00000 0.00000 -0.00030 -0.00030 1.63263 D28 -1.33964 0.00000 0.00000 -0.00013 -0.00013 -1.33977 D29 2.73779 0.00000 0.00000 -0.00081 -0.00081 2.73698 D30 -1.53224 0.00000 0.00000 -0.00083 -0.00083 -1.53307 D31 0.57436 0.00000 0.00000 -0.00082 -0.00082 0.57354 D32 -0.79284 0.00000 0.00000 -0.00076 -0.00076 -0.79360 D33 1.22032 0.00000 0.00000 -0.00078 -0.00078 1.21954 D34 -2.95627 0.00000 0.00000 -0.00077 -0.00077 -2.95704 D35 0.92192 0.00000 0.00000 -0.00052 -0.00052 0.92140 D36 2.93509 0.00000 0.00000 -0.00055 -0.00055 2.93454 D37 -1.24150 0.00000 0.00000 -0.00054 -0.00054 -1.24204 D38 -1.92911 -0.00001 0.00000 -0.00050 -0.00050 -1.92961 D39 2.21708 0.00000 0.00000 -0.00031 -0.00031 2.21676 D40 0.19813 0.00000 0.00000 -0.00056 -0.00056 0.19757 D41 -0.00077 0.00000 0.00000 0.00128 0.00128 0.00051 D42 2.16470 0.00000 0.00000 0.00138 0.00138 2.16608 D43 -2.08927 0.00000 0.00000 0.00146 0.00146 -2.08781 D44 -2.16630 0.00000 0.00000 0.00128 0.00128 -2.16502 D45 -0.00083 0.00000 0.00000 0.00138 0.00138 0.00055 D46 2.02839 0.00000 0.00000 0.00145 0.00145 2.02984 D47 2.08758 0.00000 0.00000 0.00134 0.00134 2.08892 D48 -2.03014 0.00000 0.00000 0.00144 0.00144 -2.02870 D49 -0.00092 0.00000 0.00000 0.00152 0.00152 0.00060 D50 -0.00977 0.00000 0.00000 -0.00027 -0.00027 -0.01005 D51 -2.68137 0.00000 0.00000 -0.00049 -0.00049 -2.68186 D52 3.12889 0.00000 0.00000 -0.00031 -0.00031 3.12858 D53 0.45730 0.00000 0.00000 -0.00053 -0.00053 0.45677 D54 0.01601 0.00000 0.00000 0.00021 0.00021 0.01622 D55 -3.12327 0.00000 0.00000 0.00024 0.00024 -3.12303 D56 -0.00011 0.00000 0.00000 0.00022 0.00022 0.00010 D57 -2.63810 0.00000 0.00000 0.00027 0.00027 -2.63782 D58 2.63774 0.00000 0.00000 0.00050 0.00050 2.63824 D59 -0.00024 0.00000 0.00000 0.00056 0.00056 0.00032 D60 -1.76129 0.00000 0.00000 0.00007 0.00007 -1.76122 D61 1.94513 -0.00001 0.00000 -0.00022 -0.00022 1.94490 D62 0.00997 0.00000 0.00000 -0.00009 -0.00009 0.00987 D63 -3.12874 0.00000 0.00000 -0.00002 -0.00002 -3.12876 D64 2.68167 0.00000 0.00000 -0.00021 -0.00021 2.68147 D65 -0.45703 0.00000 0.00000 -0.00013 -0.00013 -0.45716 D66 -1.94508 0.00001 0.00000 0.00000 0.00000 -1.94508 D67 1.76119 0.00001 0.00000 0.00010 0.00010 1.76129 D68 -0.01608 0.00000 0.00000 -0.00008 -0.00008 -0.01616 D69 3.12323 0.00000 0.00000 -0.00013 -0.00013 3.12310 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002853 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-3.702803D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903287 -1.304956 -0.230385 2 6 0 -1.619885 -1.541603 0.260738 3 6 0 -2.538811 1.008899 0.263747 4 6 0 -3.376770 0.009100 -0.228736 5 1 0 -3.461261 -2.096608 -0.750792 6 1 0 -4.311952 0.264004 -0.747707 7 1 0 -2.792270 2.071910 0.119822 8 1 0 -1.137156 -2.521651 0.114373 9 6 0 -1.616162 0.708124 1.394085 10 1 0 -0.752934 1.428021 1.393683 11 1 0 -2.183337 0.895702 2.348745 12 6 0 -1.100542 -0.723970 1.392610 13 1 0 0.023464 -0.728378 1.392039 14 1 0 -1.417888 -1.231963 2.346281 15 6 0 -0.050929 1.677610 -0.904668 16 6 0 -1.158887 0.816652 -1.400541 17 6 0 -0.680799 -0.509928 -1.401891 18 6 0 0.721945 -0.467013 -0.906704 19 8 0 1.062608 0.867038 -0.604523 20 1 0 -1.920027 1.225356 -2.069374 21 1 0 -1.006504 -1.308903 -2.072163 22 8 0 0.090092 2.875122 -0.715612 23 8 0 1.594542 -1.299588 -0.719503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394391 0.000000 3 C 2.393937 2.710995 0.000000 4 C 1.396758 2.393932 1.394385 0.000000 5 H 1.099487 2.172991 3.394757 2.171103 0.000000 6 H 2.171081 3.394761 2.173001 1.099487 2.509217 7 H 3.396792 3.801555 1.102247 2.172169 4.310691 8 H 2.172194 1.102245 3.801543 3.396807 2.516076 9 C 2.889306 2.519080 1.489769 2.494378 3.983894 10 H 3.838070 3.294516 2.154478 3.395599 4.935263 11 H 3.465998 3.258483 2.118111 2.975526 4.493789 12 C 2.494304 1.489757 2.519084 2.889181 3.471499 13 H 3.395670 2.154477 3.294909 3.838277 4.313594 14 H 2.975055 2.118059 3.258049 3.465281 3.809836 15 C 4.181663 3.766049 2.828767 3.781802 5.089083 16 C 2.985535 2.921255 2.170485 2.635198 3.769640 17 C 2.635137 2.170384 2.921197 2.985622 3.266872 18 C 3.781780 2.828750 3.765740 4.181600 4.492115 19 O 4.537165 3.707559 3.707322 4.537108 5.410174 20 H 3.278896 3.629817 2.423469 2.643734 3.892237 21 H 2.643851 2.423388 3.629964 3.279255 2.896952 22 O 5.164186 4.835776 3.369431 4.524407 6.109946 23 O 4.524349 3.369270 4.835339 5.164054 5.118337 6 7 8 9 10 6 H 0.000000 7 H 2.516061 0.000000 8 H 4.310729 4.882646 0.000000 9 C 3.471569 2.206102 3.506930 0.000000 10 H 4.313594 2.489218 4.169433 1.124017 0.000000 11 H 3.810257 2.592752 4.214880 1.126165 1.800433 12 C 3.983742 3.506976 2.206102 1.522091 2.179884 13 H 4.935500 4.169953 2.489036 2.179889 2.291910 14 H 4.492915 4.214454 2.592975 2.170237 2.902606 15 C 4.492130 2.952965 4.455572 2.945186 2.416097 16 C 3.267022 2.560297 3.666020 2.833869 2.888989 17 C 3.769907 3.666034 2.560146 3.189990 3.402364 18 C 5.089182 4.455288 2.953030 3.484440 3.325388 19 O 5.410180 4.103228 4.103533 3.345967 2.757485 20 H 2.896948 2.504005 4.407006 3.515027 3.660047 21 H 3.892840 4.407227 2.503751 4.056471 4.423476 22 O 5.118296 3.106624 5.596443 3.472463 2.693310 23 O 6.110015 5.596033 3.106600 4.336679 4.173254 11 12 13 14 15 11 H 0.000000 12 C 2.170248 0.000000 13 H 2.902221 1.124014 0.000000 14 H 2.261167 1.126168 1.800464 0.000000 15 C 3.967775 3.485220 3.327037 4.571965 0.000000 16 C 3.887530 3.190393 3.403465 4.278152 1.488190 17 C 4.277930 2.833942 2.889594 3.887599 2.330084 18 C 4.571170 2.945220 2.416693 3.968116 2.279637 19 O 4.388482 3.346499 2.758882 4.389295 1.409638 20 H 4.438219 4.056694 4.424434 5.078245 2.248244 21 H 5.078351 3.515059 3.660402 4.438221 3.345957 22 O 4.298472 4.337703 4.175146 5.340163 1.220518 23 O 5.339083 3.472151 2.693173 4.298644 3.406695 16 17 18 19 20 16 C 0.000000 17 C 1.410101 0.000000 18 C 2.330064 1.488201 0.000000 19 O 2.360344 2.360360 1.409630 0.000000 20 H 1.092571 2.234375 3.346032 3.342199 0.000000 21 H 2.234341 1.092570 2.248246 3.342141 2.693882 22 O 2.503273 3.538900 3.406702 2.233950 2.931719 23 O 3.538878 2.503277 1.220513 2.233929 4.533177 21 22 23 21 H 0.000000 22 O 4.533080 0.000000 23 O 2.931761 4.437520 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306791 0.697758 -0.663774 2 6 0 1.370979 1.355311 0.133850 3 6 0 1.370343 -1.355684 0.134585 4 6 0 2.306527 -0.699000 -0.663311 5 1 0 2.915223 1.253648 -1.391556 6 1 0 2.914884 -1.255569 -1.390638 7 1 0 1.211349 -2.441508 0.031360 8 1 0 1.212405 2.441138 0.030034 9 6 0 0.965589 -0.760778 1.439066 10 1 0 -0.045435 -1.145134 1.744870 11 1 0 1.692214 -1.130522 2.215954 12 6 0 0.966325 0.761313 1.438763 13 1 0 -0.044154 1.146776 1.744964 14 1 0 1.693778 1.130645 2.215076 15 6 0 -1.425398 -1.139656 -0.238359 16 6 0 -0.292275 -0.705172 -1.099732 17 6 0 -0.291999 0.704928 -1.099873 18 6 0 -1.424884 1.139982 -0.238453 19 8 0 -2.077264 0.000336 0.274056 20 1 0 0.065964 -1.347240 -1.907895 21 1 0 0.066250 1.346642 -1.908309 22 8 0 -1.886542 -2.218484 0.098005 23 8 0 -1.885502 2.219037 0.097884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200891 0.8808154 0.6753932 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5572672478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000182 -0.000014 0.000215 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198365863E-01 A.U. after 9 cycles NFock= 8 Conv=0.81D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019485 -0.000002718 0.000001752 2 6 -0.000028497 -0.000004852 -0.000006323 3 6 -0.000021842 -0.000011771 0.000003367 4 6 0.000014191 0.000009719 -0.000001544 5 1 0.000002666 -0.000004554 0.000004312 6 1 0.000001558 0.000009665 0.000001390 7 1 0.000008643 0.000002901 0.000002944 8 1 0.000006684 0.000001292 0.000003598 9 6 -0.000002101 -0.000002215 -0.000007972 10 1 0.000000116 0.000000768 0.000000204 11 1 -0.000001314 -0.000001114 -0.000001228 12 6 0.000002620 0.000005732 -0.000000901 13 1 0.000000877 0.000001481 -0.000004739 14 1 0.000003152 -0.000000179 0.000000764 15 6 -0.000006520 -0.000034940 -0.000004326 16 6 -0.000004630 -0.000001285 0.000006412 17 6 0.000004058 0.000008551 0.000001314 18 6 -0.000032456 0.000025467 -0.000006647 19 8 -0.000002650 0.000004128 -0.000001315 20 1 0.000001168 0.000002773 -0.000004362 21 1 0.000000380 -0.000007606 -0.000002161 22 8 0.000002563 0.000033745 0.000007192 23 8 0.000031850 -0.000034990 0.000008270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034990 RMS 0.000011700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047908 RMS 0.000006466 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 16 24 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.16662 0.00196 0.00531 0.00790 0.00927 Eigenvalues --- 0.01045 0.01150 0.01542 0.01626 0.01965 Eigenvalues --- 0.02073 0.02744 0.03404 0.03491 0.03648 Eigenvalues --- 0.03741 0.03834 0.04158 0.04692 0.04797 Eigenvalues --- 0.05069 0.05251 0.05856 0.05868 0.06902 Eigenvalues --- 0.07052 0.07235 0.07484 0.07778 0.09083 Eigenvalues --- 0.09864 0.10211 0.11350 0.11799 0.13808 Eigenvalues --- 0.14314 0.15397 0.20387 0.22054 0.28392 Eigenvalues --- 0.29022 0.30539 0.31862 0.32086 0.32181 Eigenvalues --- 0.32226 0.32468 0.32956 0.35072 0.35239 Eigenvalues --- 0.36282 0.36881 0.37899 0.40788 0.41674 Eigenvalues --- 0.47961 0.51009 0.52908 0.55463 0.61441 Eigenvalues --- 0.76796 1.03009 1.14919 Eigenvectors required to have negative eigenvalues: R6 R10 A44 A45 D66 1 0.33494 0.33042 0.30760 0.29001 0.21200 D61 R2 R20 D57 D58 1 -0.21114 0.21023 -0.20513 -0.19806 0.19655 RFO step: Lambda0=5.428019145D-12 Lambda=-3.00856926D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025017 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63502 -0.00002 0.00000 -0.00004 -0.00004 2.63498 R2 2.63949 0.00001 0.00000 0.00001 0.00001 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R5 2.81523 0.00000 0.00000 0.00001 0.00001 2.81524 R6 4.57954 0.00000 0.00000 0.00018 0.00018 4.57972 R7 2.63501 -0.00002 0.00000 -0.00003 -0.00003 2.63498 R8 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R9 2.81525 -0.00001 0.00000 -0.00001 -0.00001 2.81525 R10 4.57969 0.00000 0.00000 0.00002 0.00002 4.57971 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R14 2.87634 -0.00001 0.00000 -0.00002 -0.00002 2.87632 R15 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.81227 0.00000 0.00000 0.00001 0.00001 2.81228 R18 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R19 2.30644 0.00003 0.00000 0.00004 0.00004 2.30648 R20 2.66470 0.00000 0.00000 0.00001 0.00001 2.66472 R21 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R22 2.81229 0.00000 0.00000 -0.00002 -0.00002 2.81227 R23 2.06466 0.00001 0.00000 0.00001 0.00001 2.06467 R24 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R25 2.30643 0.00005 0.00000 0.00005 0.00005 2.30648 A1 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A2 2.10785 -0.00001 0.00000 -0.00005 -0.00005 2.10780 A3 2.10124 0.00001 0.00000 0.00005 0.00005 2.10129 A4 2.10275 0.00001 0.00000 0.00005 0.00005 2.10281 A5 2.08900 0.00000 0.00000 0.00007 0.00007 2.08907 A6 1.44809 0.00000 0.00000 -0.00011 -0.00011 1.44799 A7 2.02217 -0.00001 0.00000 -0.00007 -0.00007 2.02210 A8 1.41689 0.00000 0.00000 0.00010 0.00010 1.41699 A9 2.20243 0.00000 0.00000 -0.00010 -0.00010 2.20233 A10 2.10272 0.00001 0.00000 0.00010 0.00010 2.10282 A11 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08907 A12 1.44795 0.00000 0.00000 0.00005 0.00005 1.44800 A13 2.02216 -0.00001 0.00000 -0.00008 -0.00008 2.02208 A14 1.41706 0.00000 0.00000 -0.00006 -0.00006 1.41700 A15 2.20229 0.00000 0.00000 0.00004 0.00004 2.20233 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10120 0.00001 0.00000 0.00008 0.00008 2.10128 A18 2.10787 -0.00001 0.00000 -0.00007 -0.00007 2.10780 A19 1.92416 0.00000 0.00000 -0.00001 -0.00001 1.92415 A20 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A21 1.98125 0.00000 0.00000 0.00001 0.00001 1.98126 A22 1.85501 0.00000 0.00000 0.00001 0.00001 1.85503 A23 1.92031 0.00000 0.00000 0.00000 0.00000 1.92030 A24 1.90514 0.00000 0.00000 0.00001 0.00001 1.90514 A25 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A27 1.87296 0.00000 0.00000 0.00003 0.00003 1.87299 A28 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A29 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A30 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85503 A31 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A32 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A33 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A34 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A35 2.10159 0.00000 0.00000 -0.00004 -0.00004 2.10155 A36 2.19880 0.00000 0.00000 -0.00003 -0.00003 2.19877 A37 1.86725 0.00000 0.00000 0.00002 0.00002 1.86727 A38 2.19874 0.00000 0.00000 0.00004 0.00004 2.19877 A39 2.10158 0.00000 0.00000 -0.00002 -0.00002 2.10157 A40 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90329 A41 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A42 2.02630 0.00001 0.00000 0.00001 0.00001 2.02632 A43 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A44 1.10976 -0.00001 0.00000 -0.00009 -0.00009 1.10966 A45 1.10973 -0.00001 0.00000 -0.00004 -0.00004 1.10969 D1 -2.94909 0.00000 0.00000 0.00006 0.00006 -2.94903 D2 0.59975 0.00000 0.00000 -0.00006 -0.00006 0.59969 D3 -1.63284 0.00000 0.00000 0.00010 0.00010 -1.63274 D4 0.02331 0.00000 0.00000 0.00014 0.00014 0.02345 D5 -2.71104 0.00000 0.00000 0.00002 0.00002 -2.71102 D6 1.33956 0.00000 0.00000 0.00019 0.00019 1.33974 D7 0.00017 0.00000 0.00000 -0.00018 -0.00018 -0.00001 D8 2.97324 0.00000 0.00000 -0.00012 -0.00012 2.97312 D9 -2.97290 0.00000 0.00000 -0.00025 -0.00025 -2.97315 D10 0.00017 0.00000 0.00000 -0.00019 -0.00019 -0.00002 D11 -0.57428 0.00000 0.00000 0.00042 0.00042 -0.57386 D12 -2.73775 0.00000 0.00000 0.00044 0.00044 -2.73730 D13 1.53227 0.00000 0.00000 0.00047 0.00047 1.53274 D14 2.95640 0.00000 0.00000 0.00027 0.00027 2.95667 D15 0.79293 0.00000 0.00000 0.00030 0.00030 0.79323 D16 -1.22024 0.00000 0.00000 0.00032 0.00032 -1.21992 D17 1.24154 0.00000 0.00000 0.00025 0.00025 1.24179 D18 -0.92193 0.00000 0.00000 0.00027 0.00027 -0.92166 D19 -2.93510 0.00000 0.00000 0.00030 0.00030 -2.93480 D20 1.92933 0.00000 0.00000 0.00011 0.00011 1.92943 D21 -2.21701 0.00000 0.00000 0.00016 0.00016 -2.21684 D22 -0.19789 0.00000 0.00000 0.00013 0.00013 -0.19776 D23 2.94899 0.00000 0.00000 0.00008 0.00008 2.94907 D24 -0.02340 0.00000 0.00000 0.00000 0.00000 -0.02340 D25 -0.59973 0.00000 0.00000 0.00007 0.00007 -0.59966 D26 2.71105 0.00000 0.00000 0.00000 0.00000 2.71105 D27 1.63263 0.00000 0.00000 0.00015 0.00015 1.63277 D28 -1.33977 0.00000 0.00000 0.00007 0.00007 -1.33970 D29 2.73698 0.00000 0.00000 0.00029 0.00029 2.73727 D30 -1.53307 0.00000 0.00000 0.00029 0.00029 -1.53278 D31 0.57354 0.00000 0.00000 0.00029 0.00029 0.57383 D32 -0.79360 0.00000 0.00000 0.00032 0.00032 -0.79327 D33 1.21954 0.00000 0.00000 0.00033 0.00033 1.21987 D34 -2.95704 0.00000 0.00000 0.00033 0.00033 -2.95671 D35 0.92140 0.00000 0.00000 0.00020 0.00020 0.92160 D36 2.93454 0.00000 0.00000 0.00020 0.00020 2.93474 D37 -1.24204 0.00000 0.00000 0.00020 0.00020 -1.24184 D38 -1.92961 0.00000 0.00000 0.00019 0.00019 -1.92942 D39 2.21676 0.00000 0.00000 0.00008 0.00008 2.21684 D40 0.19757 0.00000 0.00000 0.00022 0.00022 0.19779 D41 0.00051 0.00000 0.00000 -0.00050 -0.00050 0.00001 D42 2.16608 0.00000 0.00000 -0.00053 -0.00053 2.16555 D43 -2.08781 0.00000 0.00000 -0.00055 -0.00055 -2.08836 D44 -2.16502 0.00000 0.00000 -0.00049 -0.00049 -2.16551 D45 0.00055 0.00000 0.00000 -0.00052 -0.00052 0.00003 D46 2.02984 0.00000 0.00000 -0.00054 -0.00054 2.02930 D47 2.08892 0.00000 0.00000 -0.00051 -0.00051 2.08841 D48 -2.02870 0.00000 0.00000 -0.00054 -0.00054 -2.02924 D49 0.00060 0.00000 0.00000 -0.00056 -0.00056 0.00003 D50 -0.01005 0.00000 0.00000 0.00011 0.00011 -0.00994 D51 -2.68186 0.00000 0.00000 0.00028 0.00028 -2.68157 D52 3.12858 0.00000 0.00000 0.00015 0.00015 3.12873 D53 0.45677 0.00000 0.00000 0.00032 0.00032 0.45709 D54 0.01622 0.00000 0.00000 -0.00008 -0.00008 0.01614 D55 -3.12303 0.00000 0.00000 -0.00012 -0.00012 -3.12315 D56 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D57 -2.63782 0.00000 0.00000 -0.00016 -0.00016 -2.63798 D58 2.63824 0.00000 0.00000 -0.00028 -0.00028 2.63796 D59 0.00032 0.00000 0.00000 -0.00035 -0.00035 -0.00004 D60 -1.76122 0.00001 0.00000 -0.00005 -0.00005 -1.76127 D61 1.94490 0.00001 0.00000 0.00016 0.00016 1.94507 D62 0.00987 0.00000 0.00000 0.00004 0.00004 0.00991 D63 -3.12876 0.00000 0.00000 0.00001 0.00001 -3.12875 D64 2.68147 0.00000 0.00000 0.00012 0.00012 2.68159 D65 -0.45716 0.00000 0.00000 0.00009 0.00009 -0.45707 D66 -1.94508 -0.00001 0.00000 0.00003 0.00003 -1.94505 D67 1.76129 -0.00001 0.00000 -0.00006 -0.00006 1.76123 D68 -0.01616 0.00000 0.00000 0.00003 0.00003 -0.01613 D69 3.12310 0.00000 0.00000 0.00006 0.00006 3.12315 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.504017D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,21) 2.4234 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1022 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4898 -DE/DX = 0.0 ! ! R10 R(3,20) 2.4235 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.124 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2205 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R25 R(18,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1157 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7707 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3921 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4789 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6907 -DE/DX = 0.0 ! ! A6 A(1,2,21) 82.9696 -DE/DX = 0.0 ! ! A7 A(8,2,12) 115.8621 -DE/DX = 0.0 ! ! A8 A(8,2,21) 81.1817 -DE/DX = 0.0 ! ! A9 A(12,2,21) 126.1899 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.4768 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.6961 -DE/DX = 0.0 ! ! A12 A(4,3,20) 82.9613 -DE/DX = 0.0 ! ! A13 A(7,3,9) 115.861 -DE/DX = 0.0 ! ! A14 A(7,3,20) 81.1916 -DE/DX = 0.0 ! ! A15 A(9,3,20) 126.1818 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1165 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.39 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7721 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.2461 -DE/DX = 0.0 ! ! A20 A(3,9,11) 107.3163 -DE/DX = 0.0 ! ! A21 A(3,9,12) 113.517 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2845 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0254 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1563 -DE/DX = 0.0 ! ! A25 A(2,12,9) 113.5174 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.2471 -DE/DX = 0.0 ! ! A27 A(2,12,14) 107.3129 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.0259 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1553 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2872 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.0502 -DE/DX = 0.0 ! ! A32 A(16,15,22) 134.8502 -DE/DX = 0.0 ! ! A33 A(19,15,22) 116.0994 -DE/DX = 0.0 ! ! A34 A(15,16,17) 106.9873 -DE/DX = 0.0 ! ! A35 A(15,16,20) 120.4124 -DE/DX = 0.0 ! ! A36 A(17,16,20) 125.9818 -DE/DX = 0.0 ! ! A37 A(16,17,18) 106.9854 -DE/DX = 0.0 ! ! A38 A(16,17,21) 125.9784 -DE/DX = 0.0 ! ! A39 A(18,17,21) 120.4117 -DE/DX = 0.0 ! ! A40 A(17,18,19) 109.0511 -DE/DX = 0.0 ! ! A41 A(17,18,23) 134.8501 -DE/DX = 0.0 ! ! A42 A(19,18,23) 116.0986 -DE/DX = 0.0 ! ! A43 A(15,19,18) 107.9172 -DE/DX = 0.0 ! ! A44 A(3,20,16) 63.5844 -DE/DX = 0.0 ! ! A45 A(2,21,17) 63.5829 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -168.9704 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 34.363 -DE/DX = 0.0 ! ! D3 D(4,1,2,21) -93.5551 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.3356 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -155.331 -DE/DX = 0.0 ! ! D6 D(5,1,2,21) 76.7509 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0095 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3539 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3347 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0097 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -32.9036 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -156.8613 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 87.7925 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 169.3892 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 45.4315 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.9147 -DE/DX = 0.0 ! ! D17 D(21,2,12,9) 71.135 -DE/DX = 0.0 ! ! D18 D(21,2,12,13) -52.8228 -DE/DX = 0.0 ! ! D19 D(21,2,12,14) -168.1689 -DE/DX = 0.0 ! ! D20 D(1,2,21,17) 110.5423 -DE/DX = 0.0 ! ! D21 D(8,2,21,17) -127.025 -DE/DX = 0.0 ! ! D22 D(12,2,21,17) -11.3383 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 168.9649 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.341 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -34.3622 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 155.3319 -DE/DX = 0.0 ! ! D27 D(20,3,4,1) 93.5425 -DE/DX = 0.0 ! ! D28 D(20,3,4,6) -76.7633 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 156.8174 -DE/DX = 0.0 ! ! D30 D(4,3,9,11) -87.8382 -DE/DX = 0.0 ! ! D31 D(4,3,9,12) 32.8613 -DE/DX = 0.0 ! ! D32 D(7,3,9,10) -45.4698 -DE/DX = 0.0 ! ! D33 D(7,3,9,11) 69.8746 -DE/DX = 0.0 ! ! D34 D(7,3,9,12) -169.4259 -DE/DX = 0.0 ! ! D35 D(20,3,9,10) 52.7923 -DE/DX = 0.0 ! ! D36 D(20,3,9,11) 168.1367 -DE/DX = 0.0 ! ! D37 D(20,3,9,12) -71.1638 -DE/DX = 0.0 ! ! D38 D(4,3,20,16) -110.5586 -DE/DX = 0.0 ! ! D39 D(7,3,20,16) 127.0112 -DE/DX = 0.0 ! ! D40 D(9,3,20,16) 11.3199 -DE/DX = 0.0 ! ! D41 D(3,9,12,2) 0.0295 -DE/DX = 0.0 ! ! D42 D(3,9,12,13) 124.1073 -DE/DX = 0.0 ! ! D43 D(3,9,12,14) -119.6226 -DE/DX = 0.0 ! ! D44 D(10,9,12,2) -124.0465 -DE/DX = 0.0 ! ! D45 D(10,9,12,13) 0.0313 -DE/DX = 0.0 ! ! D46 D(10,9,12,14) 116.3014 -DE/DX = 0.0 ! ! D47 D(11,9,12,2) 119.6863 -DE/DX = 0.0 ! ! D48 D(11,9,12,13) -116.2359 -DE/DX = 0.0 ! ! D49 D(11,9,12,14) 0.0342 -DE/DX = 0.0 ! ! D50 D(19,15,16,17) -0.5756 -DE/DX = 0.0 ! ! D51 D(19,15,16,20) -153.6591 -DE/DX = 0.0 ! ! D52 D(22,15,16,17) 179.2544 -DE/DX = 0.0 ! ! D53 D(22,15,16,20) 26.1709 -DE/DX = 0.0 ! ! D54 D(16,15,19,18) 0.9293 -DE/DX = 0.0 ! ! D55 D(22,15,19,18) -178.9365 -DE/DX = 0.0 ! ! D56 D(15,16,17,18) 0.0059 -DE/DX = 0.0 ! ! D57 D(15,16,17,21) -151.1362 -DE/DX = 0.0 ! ! D58 D(20,16,17,18) 151.1601 -DE/DX = 0.0 ! ! D59 D(20,16,17,21) 0.0181 -DE/DX = 0.0 ! ! D60 D(15,16,20,3) -100.9105 -DE/DX = 0.0 ! ! D61 D(17,16,20,3) 111.4348 -DE/DX = 0.0 ! ! D62 D(16,17,18,19) 0.5656 -DE/DX = 0.0 ! ! D63 D(16,17,18,23) -179.2647 -DE/DX = 0.0 ! ! D64 D(21,17,18,19) 153.6368 -DE/DX = 0.0 ! ! D65 D(21,17,18,23) -26.1934 -DE/DX = 0.0 ! ! D66 D(16,17,21,2) -111.445 -DE/DX = 0.0 ! ! D67 D(18,17,21,2) 100.9144 -DE/DX = 0.0 ! ! D68 D(17,18,19,15) -0.9256 -DE/DX = 0.0 ! ! D69 D(23,18,19,15) 178.9404 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903287 -1.304956 -0.230385 2 6 0 -1.619885 -1.541603 0.260738 3 6 0 -2.538811 1.008899 0.263747 4 6 0 -3.376770 0.009100 -0.228736 5 1 0 -3.461261 -2.096608 -0.750792 6 1 0 -4.311952 0.264004 -0.747707 7 1 0 -2.792270 2.071910 0.119822 8 1 0 -1.137156 -2.521651 0.114373 9 6 0 -1.616162 0.708124 1.394085 10 1 0 -0.752934 1.428021 1.393683 11 1 0 -2.183337 0.895702 2.348745 12 6 0 -1.100542 -0.723970 1.392610 13 1 0 0.023464 -0.728378 1.392039 14 1 0 -1.417888 -1.231963 2.346281 15 6 0 -0.050929 1.677610 -0.904668 16 6 0 -1.158887 0.816652 -1.400541 17 6 0 -0.680799 -0.509928 -1.401891 18 6 0 0.721945 -0.467013 -0.906704 19 8 0 1.062608 0.867038 -0.604523 20 1 0 -1.920027 1.225356 -2.069374 21 1 0 -1.006504 -1.308903 -2.072163 22 8 0 0.090092 2.875122 -0.715612 23 8 0 1.594542 -1.299588 -0.719503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394391 0.000000 3 C 2.393937 2.710995 0.000000 4 C 1.396758 2.393932 1.394385 0.000000 5 H 1.099487 2.172991 3.394757 2.171103 0.000000 6 H 2.171081 3.394761 2.173001 1.099487 2.509217 7 H 3.396792 3.801555 1.102247 2.172169 4.310691 8 H 2.172194 1.102245 3.801543 3.396807 2.516076 9 C 2.889306 2.519080 1.489769 2.494378 3.983894 10 H 3.838070 3.294516 2.154478 3.395599 4.935263 11 H 3.465998 3.258483 2.118111 2.975526 4.493789 12 C 2.494304 1.489757 2.519084 2.889181 3.471499 13 H 3.395670 2.154477 3.294909 3.838277 4.313594 14 H 2.975055 2.118059 3.258049 3.465281 3.809836 15 C 4.181663 3.766049 2.828767 3.781802 5.089083 16 C 2.985535 2.921255 2.170485 2.635198 3.769640 17 C 2.635137 2.170384 2.921197 2.985622 3.266872 18 C 3.781780 2.828750 3.765740 4.181600 4.492115 19 O 4.537165 3.707559 3.707322 4.537108 5.410174 20 H 3.278896 3.629817 2.423469 2.643734 3.892237 21 H 2.643851 2.423388 3.629964 3.279255 2.896952 22 O 5.164186 4.835776 3.369431 4.524407 6.109946 23 O 4.524349 3.369270 4.835339 5.164054 5.118337 6 7 8 9 10 6 H 0.000000 7 H 2.516061 0.000000 8 H 4.310729 4.882646 0.000000 9 C 3.471569 2.206102 3.506930 0.000000 10 H 4.313594 2.489218 4.169433 1.124017 0.000000 11 H 3.810257 2.592752 4.214880 1.126165 1.800433 12 C 3.983742 3.506976 2.206102 1.522091 2.179884 13 H 4.935500 4.169953 2.489036 2.179889 2.291910 14 H 4.492915 4.214454 2.592975 2.170237 2.902606 15 C 4.492130 2.952965 4.455572 2.945186 2.416097 16 C 3.267022 2.560297 3.666020 2.833869 2.888989 17 C 3.769907 3.666034 2.560146 3.189990 3.402364 18 C 5.089182 4.455288 2.953030 3.484440 3.325388 19 O 5.410180 4.103228 4.103533 3.345967 2.757485 20 H 2.896948 2.504005 4.407006 3.515027 3.660047 21 H 3.892840 4.407227 2.503751 4.056471 4.423476 22 O 5.118296 3.106624 5.596443 3.472463 2.693310 23 O 6.110015 5.596033 3.106600 4.336679 4.173254 11 12 13 14 15 11 H 0.000000 12 C 2.170248 0.000000 13 H 2.902221 1.124014 0.000000 14 H 2.261167 1.126168 1.800464 0.000000 15 C 3.967775 3.485220 3.327037 4.571965 0.000000 16 C 3.887530 3.190393 3.403465 4.278152 1.488190 17 C 4.277930 2.833942 2.889594 3.887599 2.330084 18 C 4.571170 2.945220 2.416693 3.968116 2.279637 19 O 4.388482 3.346499 2.758882 4.389295 1.409638 20 H 4.438219 4.056694 4.424434 5.078245 2.248244 21 H 5.078351 3.515059 3.660402 4.438221 3.345957 22 O 4.298472 4.337703 4.175146 5.340163 1.220518 23 O 5.339083 3.472151 2.693173 4.298644 3.406695 16 17 18 19 20 16 C 0.000000 17 C 1.410101 0.000000 18 C 2.330064 1.488201 0.000000 19 O 2.360344 2.360360 1.409630 0.000000 20 H 1.092571 2.234375 3.346032 3.342199 0.000000 21 H 2.234341 1.092570 2.248246 3.342141 2.693882 22 O 2.503273 3.538900 3.406702 2.233950 2.931719 23 O 3.538878 2.503277 1.220513 2.233929 4.533177 21 22 23 21 H 0.000000 22 O 4.533080 0.000000 23 O 2.931761 4.437520 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306791 0.697758 -0.663774 2 6 0 1.370979 1.355311 0.133850 3 6 0 1.370343 -1.355684 0.134585 4 6 0 2.306527 -0.699000 -0.663311 5 1 0 2.915223 1.253648 -1.391556 6 1 0 2.914884 -1.255569 -1.390638 7 1 0 1.211349 -2.441508 0.031360 8 1 0 1.212405 2.441138 0.030034 9 6 0 0.965589 -0.760778 1.439066 10 1 0 -0.045435 -1.145134 1.744870 11 1 0 1.692214 -1.130522 2.215954 12 6 0 0.966325 0.761313 1.438763 13 1 0 -0.044154 1.146776 1.744964 14 1 0 1.693778 1.130645 2.215076 15 6 0 -1.425398 -1.139656 -0.238359 16 6 0 -0.292275 -0.705172 -1.099732 17 6 0 -0.291999 0.704928 -1.099873 18 6 0 -1.424884 1.139982 -0.238453 19 8 0 -2.077264 0.000336 0.274056 20 1 0 0.065964 -1.347240 -1.907895 21 1 0 0.066250 1.346642 -1.908309 22 8 0 -1.886542 -2.218484 0.098005 23 8 0 -1.885502 2.219037 0.097884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200891 0.8808154 0.6753932 ********************************************************************** 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 -- -1.55556 -1.45667 -1.44459 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18107 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59051 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13249 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148971 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080729 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080726 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148979 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859926 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859926 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.861892 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861890 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151500 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892513 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897097 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151504 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892501 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897107 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677291 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205205 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205157 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677295 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264546 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829374 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829381 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263244 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263246 Mulliken charges: 1 1 C -0.148971 2 C -0.080729 3 C -0.080726 4 C -0.148979 5 H 0.140074 6 H 0.140074 7 H 0.138108 8 H 0.138110 9 C -0.151500 10 H 0.107487 11 H 0.102903 12 C -0.151504 13 H 0.107499 14 H 0.102893 15 C 0.322709 16 C -0.205205 17 C -0.205157 18 C 0.322705 19 O -0.264546 20 H 0.170626 21 H 0.170619 22 O -0.263244 23 O -0.263246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008897 2 C 0.057380 3 C 0.057383 4 C -0.008905 9 C 0.058890 12 C 0.058889 15 C 0.322709 16 C -0.034579 17 C -0.034538 18 C 0.322705 19 O -0.264546 22 O -0.263244 23 O -0.263246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= -0.0009 Z= -1.7788 Tot= 5.5639 N-N= 4.705572672478D+02 E-N=-8.432659832431D+02 KE=-4.715045561196D+01 1|1| IMPERIAL COLLEGE-CHWS-126|FTS|RAM1|ZDO|C10H10O3|HD1311|13-Feb-201 4|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-2.9032874648,-1.3049559726,-0.2303852798|C,-1.6198846 95,-1.5416027058,0.2607376102|C,-2.5388111882,1.0088988507,0.263746518 4|C,-3.3767696521,0.0091003043,-0.2287358289|H,-3.4612613531,-2.096607 8653,-0.7507924033|H,-4.3119517104,0.2640037645,-0.7477066237|H,-2.792 270313,2.0719100948,0.1198219358|H,-1.1371560852,-2.5216509691,0.11437 31716|C,-1.6161623979,0.7081244365,1.3940847755|H,-0.7529344149,1.4280 21053,1.3936830758|H,-2.1833365913,0.8957021506,2.3487451593|C,-1.1005 415342,-0.7239697808,1.3926096848|H,0.0234637602,-0.7283775476,1.39203 93538|H,-1.4178878184,-1.2319629239,2.3462813803|C,-0.0509290029,1.677 6098099,-0.9046679592|C,-1.158886838,0.816651869,-1.4005409744|C,-0.68 07992888,-0.5099281627,-1.401890674|C,0.7219445465,-0.467013316,-0.906 703612|O,1.0626080519,0.8670375352,-0.6045228571|H,-1.9200272678,1.225 3560165,-2.0693744973|H,-1.0065044804,-1.308902709,-2.0721628371|O,0.0 900917377,2.8751218123,-0.7156123339|O,1.5945422102,-1.2995879446,-0.7 195027447||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=8.126 e-009|RMSF=1.170e-005|Dipole=-2.0583573,-0.741878,-0.067799|PG=C01 [X( C10H10O3)]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 15:00:54 2014. 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: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9032874648,-1.3049559726,-0.2303852798 C,0,-1.619884695,-1.5416027058,0.2607376102 C,0,-2.5388111882,1.0088988507,0.2637465184 C,0,-3.3767696521,0.0091003043,-0.2287358289 H,0,-3.4612613531,-2.0966078653,-0.7507924033 H,0,-4.3119517104,0.2640037645,-0.7477066237 H,0,-2.792270313,2.0719100948,0.1198219358 H,0,-1.1371560852,-2.5216509691,0.1143731716 C,0,-1.6161623979,0.7081244365,1.3940847755 H,0,-0.7529344149,1.428021053,1.3936830758 H,0,-2.1833365913,0.8957021506,2.3487451593 C,0,-1.1005415342,-0.7239697808,1.3926096848 H,0,0.0234637602,-0.7283775476,1.3920393538 H,0,-1.4178878184,-1.2319629239,2.3462813803 C,0,-0.0509290029,1.6776098099,-0.9046679592 C,0,-1.158886838,0.816651869,-1.4005409744 C,0,-0.6807992888,-0.5099281627,-1.401890674 C,0,0.7219445465,-0.467013316,-0.906703612 O,0,1.0626080519,0.8670375352,-0.6045228571 H,0,-1.9200272678,1.2253560165,-2.0693744973 H,0,-1.0065044804,-1.308902709,-2.0721628371 O,0,0.0900917377,2.8751218123,-0.7156123339 O,0,1.5945422102,-1.2995879446,-0.7195027447 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1022 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4898 calculate D2E/DX2 analytically ! ! R6 R(2,21) 2.4234 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(3,20) 2.4235 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.124 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1157 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7707 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3921 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4789 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.6907 calculate D2E/DX2 analytically ! ! A6 A(1,2,21) 82.9696 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 115.8621 calculate D2E/DX2 analytically ! ! A8 A(8,2,21) 81.1817 calculate D2E/DX2 analytically ! ! A9 A(12,2,21) 126.1899 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.4768 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.6961 calculate D2E/DX2 analytically ! ! A12 A(4,3,20) 82.9613 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 115.861 calculate D2E/DX2 analytically ! ! A14 A(7,3,20) 81.1916 calculate D2E/DX2 analytically ! ! A15 A(9,3,20) 126.1818 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1165 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.39 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7721 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.2461 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 107.3163 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 113.517 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2845 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0254 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1563 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 113.5174 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 110.2471 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 107.3129 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.0259 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1553 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2872 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.0502 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 134.8502 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 116.0994 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 106.9873 calculate D2E/DX2 analytically ! ! A35 A(15,16,20) 120.4124 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 125.9818 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 106.9854 calculate D2E/DX2 analytically ! ! A38 A(16,17,21) 125.9784 calculate D2E/DX2 analytically ! ! A39 A(18,17,21) 120.4117 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 109.0511 calculate D2E/DX2 analytically ! ! A41 A(17,18,23) 134.8501 calculate D2E/DX2 analytically ! ! A42 A(19,18,23) 116.0986 calculate D2E/DX2 analytically ! ! A43 A(15,19,18) 107.9172 calculate D2E/DX2 analytically ! ! A44 A(3,20,16) 63.5844 calculate D2E/DX2 analytically ! ! A45 A(2,21,17) 63.5829 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -168.9704 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 34.363 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,21) -93.5551 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 1.3356 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -155.331 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,21) 76.7509 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0095 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3539 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3347 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0097 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -32.9036 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -156.8613 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 87.7925 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 169.3892 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 45.4315 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -69.9147 calculate D2E/DX2 analytically ! ! D17 D(21,2,12,9) 71.135 calculate D2E/DX2 analytically ! ! D18 D(21,2,12,13) -52.8228 calculate D2E/DX2 analytically ! ! D19 D(21,2,12,14) -168.1689 calculate D2E/DX2 analytically ! ! D20 D(1,2,21,17) 110.5423 calculate D2E/DX2 analytically ! ! D21 D(8,2,21,17) -127.025 calculate D2E/DX2 analytically ! ! D22 D(12,2,21,17) -11.3383 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 168.9649 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) -1.341 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -34.3622 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 155.3319 calculate D2E/DX2 analytically ! ! D27 D(20,3,4,1) 93.5425 calculate D2E/DX2 analytically ! ! D28 D(20,3,4,6) -76.7633 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,10) 156.8174 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,11) -87.8382 calculate D2E/DX2 analytically ! ! D31 D(4,3,9,12) 32.8613 calculate D2E/DX2 analytically ! ! D32 D(7,3,9,10) -45.4698 calculate D2E/DX2 analytically ! ! D33 D(7,3,9,11) 69.8746 calculate D2E/DX2 analytically ! ! D34 D(7,3,9,12) -169.4259 calculate D2E/DX2 analytically ! ! D35 D(20,3,9,10) 52.7923 calculate D2E/DX2 analytically ! ! D36 D(20,3,9,11) 168.1367 calculate D2E/DX2 analytically ! ! D37 D(20,3,9,12) -71.1638 calculate D2E/DX2 analytically ! ! D38 D(4,3,20,16) -110.5586 calculate D2E/DX2 analytically ! ! D39 D(7,3,20,16) 127.0112 calculate D2E/DX2 analytically ! ! D40 D(9,3,20,16) 11.3199 calculate D2E/DX2 analytically ! ! D41 D(3,9,12,2) 0.0295 calculate D2E/DX2 analytically ! ! D42 D(3,9,12,13) 124.1073 calculate D2E/DX2 analytically ! ! D43 D(3,9,12,14) -119.6226 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,2) -124.0465 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,13) 0.0313 calculate D2E/DX2 analytically ! ! D46 D(10,9,12,14) 116.3014 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,2) 119.6863 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,13) -116.2359 calculate D2E/DX2 analytically ! ! D49 D(11,9,12,14) 0.0342 calculate D2E/DX2 analytically ! ! D50 D(19,15,16,17) -0.5756 calculate D2E/DX2 analytically ! ! D51 D(19,15,16,20) -153.6591 calculate D2E/DX2 analytically ! ! D52 D(22,15,16,17) 179.2544 calculate D2E/DX2 analytically ! ! D53 D(22,15,16,20) 26.1709 calculate D2E/DX2 analytically ! ! D54 D(16,15,19,18) 0.9293 calculate D2E/DX2 analytically ! ! D55 D(22,15,19,18) -178.9365 calculate D2E/DX2 analytically ! ! D56 D(15,16,17,18) 0.0059 calculate D2E/DX2 analytically ! ! D57 D(15,16,17,21) -151.1362 calculate D2E/DX2 analytically ! ! D58 D(20,16,17,18) 151.1601 calculate D2E/DX2 analytically ! ! D59 D(20,16,17,21) 0.0181 calculate D2E/DX2 analytically ! ! D60 D(15,16,20,3) -100.9105 calculate D2E/DX2 analytically ! ! D61 D(17,16,20,3) 111.4348 calculate D2E/DX2 analytically ! ! D62 D(16,17,18,19) 0.5656 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,23) -179.2647 calculate D2E/DX2 analytically ! ! D64 D(21,17,18,19) 153.6368 calculate D2E/DX2 analytically ! ! D65 D(21,17,18,23) -26.1934 calculate D2E/DX2 analytically ! ! D66 D(16,17,21,2) -111.445 calculate D2E/DX2 analytically ! ! D67 D(18,17,21,2) 100.9144 calculate D2E/DX2 analytically ! ! D68 D(17,18,19,15) -0.9256 calculate D2E/DX2 analytically ! ! D69 D(23,18,19,15) 178.9404 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 -2.903287 -1.304956 -0.230385 2 6 0 -1.619885 -1.541603 0.260738 3 6 0 -2.538811 1.008899 0.263747 4 6 0 -3.376770 0.009100 -0.228736 5 1 0 -3.461261 -2.096608 -0.750792 6 1 0 -4.311952 0.264004 -0.747707 7 1 0 -2.792270 2.071910 0.119822 8 1 0 -1.137156 -2.521651 0.114373 9 6 0 -1.616162 0.708124 1.394085 10 1 0 -0.752934 1.428021 1.393683 11 1 0 -2.183337 0.895702 2.348745 12 6 0 -1.100542 -0.723970 1.392610 13 1 0 0.023464 -0.728378 1.392039 14 1 0 -1.417888 -1.231963 2.346281 15 6 0 -0.050929 1.677610 -0.904668 16 6 0 -1.158887 0.816652 -1.400541 17 6 0 -0.680799 -0.509928 -1.401891 18 6 0 0.721945 -0.467013 -0.906704 19 8 0 1.062608 0.867038 -0.604523 20 1 0 -1.920027 1.225356 -2.069374 21 1 0 -1.006504 -1.308903 -2.072163 22 8 0 0.090092 2.875122 -0.715612 23 8 0 1.594542 -1.299588 -0.719503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394391 0.000000 3 C 2.393937 2.710995 0.000000 4 C 1.396758 2.393932 1.394385 0.000000 5 H 1.099487 2.172991 3.394757 2.171103 0.000000 6 H 2.171081 3.394761 2.173001 1.099487 2.509217 7 H 3.396792 3.801555 1.102247 2.172169 4.310691 8 H 2.172194 1.102245 3.801543 3.396807 2.516076 9 C 2.889306 2.519080 1.489769 2.494378 3.983894 10 H 3.838070 3.294516 2.154478 3.395599 4.935263 11 H 3.465998 3.258483 2.118111 2.975526 4.493789 12 C 2.494304 1.489757 2.519084 2.889181 3.471499 13 H 3.395670 2.154477 3.294909 3.838277 4.313594 14 H 2.975055 2.118059 3.258049 3.465281 3.809836 15 C 4.181663 3.766049 2.828767 3.781802 5.089083 16 C 2.985535 2.921255 2.170485 2.635198 3.769640 17 C 2.635137 2.170384 2.921197 2.985622 3.266872 18 C 3.781780 2.828750 3.765740 4.181600 4.492115 19 O 4.537165 3.707559 3.707322 4.537108 5.410174 20 H 3.278896 3.629817 2.423469 2.643734 3.892237 21 H 2.643851 2.423388 3.629964 3.279255 2.896952 22 O 5.164186 4.835776 3.369431 4.524407 6.109946 23 O 4.524349 3.369270 4.835339 5.164054 5.118337 6 7 8 9 10 6 H 0.000000 7 H 2.516061 0.000000 8 H 4.310729 4.882646 0.000000 9 C 3.471569 2.206102 3.506930 0.000000 10 H 4.313594 2.489218 4.169433 1.124017 0.000000 11 H 3.810257 2.592752 4.214880 1.126165 1.800433 12 C 3.983742 3.506976 2.206102 1.522091 2.179884 13 H 4.935500 4.169953 2.489036 2.179889 2.291910 14 H 4.492915 4.214454 2.592975 2.170237 2.902606 15 C 4.492130 2.952965 4.455572 2.945186 2.416097 16 C 3.267022 2.560297 3.666020 2.833869 2.888989 17 C 3.769907 3.666034 2.560146 3.189990 3.402364 18 C 5.089182 4.455288 2.953030 3.484440 3.325388 19 O 5.410180 4.103228 4.103533 3.345967 2.757485 20 H 2.896948 2.504005 4.407006 3.515027 3.660047 21 H 3.892840 4.407227 2.503751 4.056471 4.423476 22 O 5.118296 3.106624 5.596443 3.472463 2.693310 23 O 6.110015 5.596033 3.106600 4.336679 4.173254 11 12 13 14 15 11 H 0.000000 12 C 2.170248 0.000000 13 H 2.902221 1.124014 0.000000 14 H 2.261167 1.126168 1.800464 0.000000 15 C 3.967775 3.485220 3.327037 4.571965 0.000000 16 C 3.887530 3.190393 3.403465 4.278152 1.488190 17 C 4.277930 2.833942 2.889594 3.887599 2.330084 18 C 4.571170 2.945220 2.416693 3.968116 2.279637 19 O 4.388482 3.346499 2.758882 4.389295 1.409638 20 H 4.438219 4.056694 4.424434 5.078245 2.248244 21 H 5.078351 3.515059 3.660402 4.438221 3.345957 22 O 4.298472 4.337703 4.175146 5.340163 1.220518 23 O 5.339083 3.472151 2.693173 4.298644 3.406695 16 17 18 19 20 16 C 0.000000 17 C 1.410101 0.000000 18 C 2.330064 1.488201 0.000000 19 O 2.360344 2.360360 1.409630 0.000000 20 H 1.092571 2.234375 3.346032 3.342199 0.000000 21 H 2.234341 1.092570 2.248246 3.342141 2.693882 22 O 2.503273 3.538900 3.406702 2.233950 2.931719 23 O 3.538878 2.503277 1.220513 2.233929 4.533177 21 22 23 21 H 0.000000 22 O 4.533080 0.000000 23 O 2.931761 4.437520 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306791 0.697758 -0.663774 2 6 0 1.370979 1.355311 0.133850 3 6 0 1.370343 -1.355684 0.134585 4 6 0 2.306527 -0.699000 -0.663311 5 1 0 2.915223 1.253648 -1.391556 6 1 0 2.914884 -1.255569 -1.390638 7 1 0 1.211349 -2.441508 0.031360 8 1 0 1.212405 2.441138 0.030034 9 6 0 0.965589 -0.760778 1.439066 10 1 0 -0.045435 -1.145134 1.744870 11 1 0 1.692214 -1.130522 2.215954 12 6 0 0.966325 0.761313 1.438763 13 1 0 -0.044154 1.146776 1.744964 14 1 0 1.693778 1.130645 2.215076 15 6 0 -1.425398 -1.139656 -0.238359 16 6 0 -0.292275 -0.705172 -1.099732 17 6 0 -0.291999 0.704928 -1.099873 18 6 0 -1.424884 1.139982 -0.238453 19 8 0 -2.077264 0.000336 0.274056 20 1 0 0.065964 -1.347240 -1.907895 21 1 0 0.066250 1.346642 -1.908309 22 8 0 -1.886542 -2.218484 0.098005 23 8 0 -1.885502 2.219037 0.097884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200891 0.8808154 0.6753932 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5572672478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\exots.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) = -0.504198365909E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.44D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.44D-09 Max=9.03D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44459 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18107 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59051 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13249 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148971 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080729 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080726 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148979 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859926 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859926 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.861892 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861890 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151500 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892513 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897097 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151504 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892501 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897107 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677291 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205205 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205157 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677295 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264546 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829374 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829381 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263244 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263246 Mulliken charges: 1 1 C -0.148971 2 C -0.080729 3 C -0.080726 4 C -0.148979 5 H 0.140074 6 H 0.140074 7 H 0.138108 8 H 0.138110 9 C -0.151500 10 H 0.107487 11 H 0.102903 12 C -0.151504 13 H 0.107499 14 H 0.102893 15 C 0.322709 16 C -0.205205 17 C -0.205157 18 C 0.322705 19 O -0.264546 20 H 0.170626 21 H 0.170619 22 O -0.263244 23 O -0.263246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008897 2 C 0.057380 3 C 0.057383 4 C -0.008905 9 C 0.058890 12 C 0.058889 15 C 0.322709 16 C -0.034579 17 C -0.034538 18 C 0.322705 19 O -0.264546 22 O -0.263244 23 O -0.263246 APT charges: 1 1 C -0.157060 2 C -0.119526 3 C -0.119447 4 C -0.157094 5 H 0.140653 6 H 0.140651 7 H 0.098354 8 H 0.098371 9 C -0.063174 10 H 0.057102 11 H 0.058148 12 C -0.063151 13 H 0.057116 14 H 0.058128 15 C 1.155083 16 C -0.136142 17 C -0.135948 18 C 1.154976 19 O -0.819618 20 H 0.094459 21 H 0.094432 22 O -0.718183 23 O -0.718147 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016407 2 C -0.021155 3 C -0.021093 4 C -0.016443 9 C 0.052075 12 C 0.052093 15 C 1.155083 16 C -0.041683 17 C -0.041516 18 C 1.154976 19 O -0.819618 22 O -0.718183 23 O -0.718147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= -0.0009 Z= -1.7788 Tot= 5.5639 N-N= 4.705572672478D+02 E-N=-8.432659832594D+02 KE=-4.715045561162D+01 Exact polarizability: 112.812 0.006 122.736 -7.072 -0.005 70.264 Approx polarizability: 87.614 0.010 117.865 -8.110 -0.007 51.675 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1643 -2.0467 -0.9798 -0.1144 -0.0046 1.4168 Low frequencies --- 1.6963 60.8415 123.8192 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3396974 16.5326442 8.9874106 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1643 60.8415 123.8192 Red. masses -- 7.0429 4.4900 7.1632 Frc consts -- 2.7371 0.0098 0.0647 IR Inten -- 96.9328 0.5531 0.0415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 5 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 6 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 7 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 8 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 9 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 10 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 11 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 12 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 13 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 14 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 15 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 16 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 17 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 18 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 19 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 21 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 22 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.1626 167.4495 218.9153 Red. masses -- 8.3690 14.3879 4.4309 Frc consts -- 0.0955 0.2377 0.1251 IR Inten -- 4.1540 0.3639 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 5 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 6 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 7 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 8 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 9 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 10 1 0.24 0.01 0.05 -0.10 0.00 0.01 -0.22 0.20 -0.16 11 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 12 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 13 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 14 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 15 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 16 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 17 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 18 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 19 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 20 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 21 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 22 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 23 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 7 8 9 A A A Frequencies -- 234.7330 257.7815 359.4280 Red. masses -- 3.8324 1.9113 3.0033 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3464 0.1319 2.8132 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 2 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 3 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 4 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 5 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 6 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 7 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 8 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 9 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 10 1 -0.15 -0.01 -0.26 0.27 -0.11 0.29 0.20 0.00 0.24 11 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 12 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 13 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 14 1 -0.23 -0.01 -0.05 -0.40 0.21 0.14 0.33 0.01 -0.12 15 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 16 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 17 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 18 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 19 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 20 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 21 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 22 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 23 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.5949 446.5731 500.8149 Red. masses -- 11.0299 7.0465 2.1239 Frc consts -- 0.9915 0.8280 0.3139 IR Inten -- 19.5833 0.0297 0.0482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 2 6 0.04 0.01 0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 3 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 4 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 5 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 6 1 -0.15 0.00 -0.14 0.14 -0.04 0.18 -0.42 0.06 -0.40 7 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 8 1 0.12 0.03 0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 9 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 10 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 11 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 12 6 -0.03 0.00 0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 13 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 14 1 -0.10 0.01 0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 15 6 0.13 -0.01 -0.12 0.14 0.07 0.26 0.01 0.02 0.04 16 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 17 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 18 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 19 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 0.02 0.00 20 1 0.20 0.02 -0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 21 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 22 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 23 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 13 14 15 A A A Frequencies -- 554.8936 581.9161 601.5129 Red. masses -- 6.2301 5.5738 5.5632 Frc consts -- 1.1302 1.1121 1.1859 IR Inten -- 17.4647 0.4696 1.3397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 2 6 -0.01 0.00 0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 3 6 0.01 0.00 -0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 4 6 0.05 -0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 5 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 6 1 0.15 0.00 0.08 -0.19 0.03 0.21 0.03 0.19 0.13 7 1 0.01 -0.01 0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 8 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 9 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 10 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 11 1 0.05 0.05 -0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 12 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 13 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 14 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 15 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 16 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 0.04 0.01 0.04 17 6 0.19 -0.14 -0.01 0.05 -0.01 0.02 0.04 -0.01 0.04 18 6 0.23 0.13 -0.06 0.07 0.01 0.03 0.09 0.00 0.09 19 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 20 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 21 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 0.04 22 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 23 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 674.2191 698.0996 734.5386 Red. masses -- 6.7828 12.1759 6.0654 Frc consts -- 1.8166 3.4961 1.9281 IR Inten -- 9.2642 0.8739 4.8164 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.02 -0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 3 6 -0.02 0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 4 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 5 1 -0.07 0.06 -0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 6 1 -0.07 -0.06 -0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 7 1 -0.23 0.17 -0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 8 1 -0.23 -0.17 -0.13 -0.01 0.02 0.01 0.12 0.04 0.10 9 6 -0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 10 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 11 1 0.05 0.02 -0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 12 6 -0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 13 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 14 1 0.05 -0.02 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 15 6 0.27 0.03 0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 16 6 -0.05 0.03 -0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 17 6 -0.05 -0.03 -0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 18 6 0.27 -0.03 0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 19 8 -0.13 0.00 -0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 20 1 -0.29 -0.08 -0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 21 1 -0.29 0.08 -0.12 -0.01 0.25 0.13 0.42 0.22 0.16 22 8 -0.05 0.05 -0.08 0.13 0.37 -0.07 -0.09 -0.11 -0.02 23 8 -0.05 -0.05 -0.08 0.13 -0.38 -0.07 0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.5429 802.3254 819.7563 Red. masses -- 5.8260 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5760 72.0909 0.3782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 2 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 4 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 5 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.02 -0.04 6 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 7 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 8 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 9 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 10 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 11 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 12 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 13 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 14 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 15 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 16 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 17 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 18 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 21 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 22 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5644 891.9218 971.0699 Red. masses -- 1.5090 1.1532 1.4848 Frc consts -- 0.6847 0.5405 0.8250 IR Inten -- 1.2839 13.6440 1.0162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 2 6 -0.03 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 3 6 0.03 0.08 0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 4 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 0.03 0.09 5 1 0.05 -0.01 0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 6 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 7 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 8 1 0.51 0.18 0.28 0.24 0.06 0.09 0.18 -0.01 0.15 9 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 10 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 0.02 0.02 0.05 11 1 -0.14 -0.03 0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 12 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 0.02 0.02 0.07 13 1 0.03 -0.03 0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 14 1 0.14 -0.03 -0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 15 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 16 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 0.01 0.02 18 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.02 -0.07 0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 21 1 -0.02 -0.07 -0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 22 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.7457 984.8474 996.8536 Red. masses -- 1.3221 1.4604 2.0546 Frc consts -- 0.7432 0.8346 1.2029 IR Inten -- 0.0541 2.7343 0.1074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 2 6 0.07 0.04 0.03 0.01 0.01 0.01 0.02 0.14 0.01 3 6 0.07 -0.04 0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 4 6 -0.02 0.00 -0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 5 1 0.20 0.00 0.14 0.41 0.04 0.39 0.02 -0.11 0.11 6 1 0.20 0.00 0.13 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 7 1 -0.37 0.05 -0.28 0.15 -0.03 0.07 0.34 0.05 0.28 8 1 -0.37 -0.05 -0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 9 6 -0.03 -0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 10 1 0.04 -0.17 0.05 0.00 0.00 0.04 0.02 -0.11 0.18 11 1 0.03 0.15 0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 12 6 -0.03 0.03 0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 13 1 0.04 0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 14 1 0.03 -0.15 0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 15 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 16 6 0.01 0.00 0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 17 6 0.01 0.00 0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 18 6 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 19 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.26 0.17 -0.23 -0.24 0.13 -0.22 0.28 -0.11 0.22 21 1 -0.26 -0.17 -0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 22 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1267 1063.8454 1068.9871 Red. masses -- 1.6383 2.0732 2.1178 Frc consts -- 1.0828 1.3824 1.4258 IR Inten -- 0.0567 1.9138 19.0132 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 2 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 3 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 4 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 5 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 6 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 7 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 8 1 -0.16 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 9 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 10 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 11 1 -0.21 -0.05 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 12 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 13 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 14 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 15 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 16 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 17 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 18 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 19 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 20 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 21 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 22 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9622 1099.5817 1101.8388 Red. masses -- 1.1730 5.1464 1.6995 Frc consts -- 0.8301 3.6662 1.2156 IR Inten -- 3.2146 2.8569 9.3817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 2 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.06 -0.08 0.08 3 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 4 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 5 1 -0.01 0.00 -0.01 0.01 0.03 0.02 -0.15 0.36 0.20 6 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 7 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 8 1 0.13 0.01 -0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 9 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 0.01 0.10 10 1 -0.02 0.03 0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 11 1 0.01 -0.11 -0.04 0.00 0.10 0.04 -0.12 0.17 0.27 12 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 13 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 14 1 0.01 0.11 -0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 15 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 16 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 17 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 0.04 0.02 0.01 18 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 19 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 20 1 0.32 0.56 -0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 21 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 22 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 23 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6116 1167.4989 1182.3601 Red. masses -- 1.1603 1.1565 1.2252 Frc consts -- 0.9208 0.9287 1.0091 IR Inten -- 1.3475 3.2304 0.6749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 3 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 4 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 5 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 6 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 7 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 8 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.06 -0.38 9 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 10 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 11 1 -0.09 0.39 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 12 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 13 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 14 1 -0.09 -0.38 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 15 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 21 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.6913 1203.0947 1208.2580 Red. masses -- 1.4774 1.5009 2.0279 Frc consts -- 1.2507 1.2799 1.7442 IR Inten -- 92.0267 0.8589 162.7404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.01 -0.01 -0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 3 6 -0.01 -0.01 0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 4 6 0.00 0.02 0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 5 1 -0.11 0.27 0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 6 1 0.11 0.27 -0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 7 1 -0.31 -0.01 0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 8 1 0.31 -0.01 -0.47 -0.11 0.10 0.21 0.25 -0.02 -0.42 9 6 -0.01 -0.01 -0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 10 1 0.03 -0.18 -0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 11 1 0.01 -0.04 -0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 12 6 0.01 -0.01 0.01 0.00 0.04 0.03 0.01 -0.01 0.01 13 1 -0.03 -0.18 0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 14 1 -0.01 -0.04 0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 15 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 16 6 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 17 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 18 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 19 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 20 1 0.11 0.12 -0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 21 1 -0.11 0.12 0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 22 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7426 1303.9814 1335.8873 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2034 0.0539 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 2 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 5 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 6 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 7 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 8 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 9 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 10 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 11 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 12 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 13 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 14 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 15 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 17 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 21 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5206 1401.5212 1409.3975 Red. masses -- 8.1499 1.1166 3.5017 Frc consts -- 9.2978 1.2923 4.0983 IR Inten -- 220.4204 5.3811 1.5312 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 2 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 3 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 5 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 6 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 7 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 8 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 9 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 10 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 11 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.08 -0.19 -0.19 12 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 13 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.40 0.05 0.27 -0.27 14 1 0.10 -0.08 -0.05 0.35 -0.26 -0.19 0.07 0.19 -0.19 15 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 21 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 22 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1764 1442.3913 1470.7457 Red. masses -- 1.1212 2.2879 6.0532 Frc consts -- 1.3230 2.8044 7.7145 IR Inten -- 3.2325 2.8773 95.6832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 2 6 0.00 -0.01 0.00 -0.02 -0.08 0.08 0.02 -0.06 -0.18 3 6 0.00 0.01 0.00 0.02 -0.08 -0.08 0.02 0.06 -0.18 4 6 -0.01 0.01 0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 5 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 6 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 7 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 8 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 0.13 -0.01 0.11 9 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 10 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 -0.02 0.11 0.08 11 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 12 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 0.01 0.06 13 1 0.23 0.23 0.40 0.02 -0.33 0.32 -0.02 -0.11 0.08 14 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 15 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.02 -0.01 0.01 0.02 0.00 0.01 -0.37 0.07 0.07 21 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.1293 1665.6891 1691.7210 Red. masses -- 4.5787 9.5867 8.3906 Frc consts -- 6.4323 15.6714 14.1482 IR Inten -- 1.9005 14.3271 17.1312 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 2 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 4 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 5 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 6 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 7 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 8 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 9 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 10 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 11 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 12 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 13 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 14 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 15 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 16 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 17 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 21 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.7388 2176.1117 2980.7366 Red. masses -- 13.1567 12.8710 1.0869 Frc consts -- 34.1438 35.9109 5.6898 IR Inten -- 632.3680 202.3476 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 10 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 11 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 13 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 14 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 15 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 18 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 22 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 23 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4105 3071.9486 3073.1850 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0963 11.7103 4.7067 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 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 10 1 0.38 0.16 -0.14 0.50 0.18 -0.13 0.49 0.18 -0.13 11 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 -0.31 0.14 -0.31 12 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 13 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 -0.49 0.18 0.13 14 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.30 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2228 3166.3905 3186.6608 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3682 6.4458 IR Inten -- 57.6818 4.6789 32.5302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 3 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 5 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 -0.39 -0.35 0.46 6 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 7 1 0.10 0.69 0.07 0.10 0.67 0.07 -0.02 -0.11 -0.01 8 1 -0.10 0.68 -0.07 0.10 -0.68 0.07 0.02 -0.11 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8635 3224.5557 3230.6519 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6199 6.6849 IR Inten -- 59.2475 46.3254 82.8170 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.38 -0.35 0.45 0.00 0.00 0.00 0.01 0.01 -0.01 6 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 7 1 0.02 0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 8 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 -0.02 -0.24 0.41 0.52 0.23 -0.41 -0.52 21 1 0.01 0.02 -0.02 0.24 0.41 -0.52 0.23 0.41 -0.52 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.188042048.943792672.13412 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00001 Z 0.00255 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22009 0.88082 0.67539 1 imaginary frequencies ignored. Zero-point vibrational energy 486504.2 (Joules/Mol) 116.27730 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.54 178.15 200.22 240.92 314.97 (Kelvin) 337.73 370.89 517.14 561.98 642.52 720.56 798.37 837.25 865.44 970.05 1004.41 1056.84 1110.08 1154.37 1179.45 1262.62 1283.27 1397.15 1405.32 1416.97 1434.25 1523.85 1530.63 1538.03 1576.84 1582.05 1585.30 1669.86 1679.77 1701.15 1724.65 1730.98 1738.41 1788.03 1876.14 1922.04 2002.09 2016.47 2027.81 2036.12 2075.28 2116.07 2221.65 2396.55 2434.01 3019.61 3130.94 4288.61 4321.23 4419.84 4421.62 4554.04 4555.72 4584.89 4599.57 4639.41 4648.18 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149535 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.309 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.281 26.399 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165454D-68 -68.781322 -158.374848 Total V=0 0.282118D+17 16.450431 37.878517 Vib (Bot) 0.173904D-82 -82.759690 -190.561229 Vib (Bot) 1 0.339378D+01 0.530683 1.221944 Vib (Bot) 2 0.164897D+01 0.217212 0.500150 Vib (Bot) 3 0.146147D+01 0.164789 0.379440 Vib (Bot) 4 0.120450D+01 0.080806 0.186063 Vib (Bot) 5 0.903973D+00 -0.043845 -0.100956 Vib (Bot) 6 0.837322D+00 -0.077108 -0.177547 Vib (Bot) 7 0.754294D+00 -0.122460 -0.281974 Vib (Bot) 8 0.510145D+00 -0.292306 -0.673060 Vib (Bot) 9 0.459439D+00 -0.337772 -0.777748 Vib (Bot) 10 0.385073D+00 -0.414457 -0.954322 Vib (Bot) 11 0.327934D+00 -0.484214 -1.114943 Vib (Bot) 12 0.281485D+00 -0.550544 -1.267674 Vib (Bot) 13 0.261360D+00 -0.582761 -1.341856 Vib (Bot) 14 0.247854D+00 -0.605804 -1.394915 Vib (V=0) 0.296526D+03 2.472063 5.692135 Vib (V=0) 1 0.393041D+01 0.594438 1.368744 Vib (V=0) 2 0.222311D+01 0.346960 0.798906 Vib (V=0) 3 0.204463D+01 0.310615 0.715217 Vib (V=0) 4 0.180415D+01 0.256273 0.590091 Vib (V=0) 5 0.153304D+01 0.185553 0.427251 Vib (V=0) 6 0.147525D+01 0.168865 0.388826 Vib (V=0) 7 0.140496D+01 0.147665 0.340011 Vib (V=0) 8 0.121432D+01 0.084332 0.194181 Vib (V=0) 9 0.117903D+01 0.071526 0.164694 Vib (V=0) 10 0.113110D+01 0.053499 0.123187 Vib (V=0) 11 0.109795D+01 0.040581 0.093442 Vib (V=0) 12 0.107379D+01 0.030919 0.071194 Vib (V=0) 13 0.106419D+01 0.027019 0.062213 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101871D+07 6.008052 13.834052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019490 -0.000002722 0.000001754 2 6 -0.000028500 -0.000004853 -0.000006323 3 6 -0.000021849 -0.000011774 0.000003370 4 6 0.000014192 0.000009725 -0.000001544 5 1 0.000002666 -0.000004554 0.000004311 6 1 0.000001558 0.000009665 0.000001390 7 1 0.000008644 0.000002902 0.000002944 8 1 0.000006684 0.000001292 0.000003599 9 6 -0.000002100 -0.000002215 -0.000007973 10 1 0.000000116 0.000000768 0.000000203 11 1 -0.000001314 -0.000001114 -0.000001228 12 6 0.000002621 0.000005732 -0.000000901 13 1 0.000000877 0.000001481 -0.000004738 14 1 0.000003151 -0.000000179 0.000000764 15 6 -0.000006524 -0.000034938 -0.000004326 16 6 -0.000004625 -0.000001287 0.000006408 17 6 0.000004057 0.000008556 0.000001310 18 6 -0.000032453 0.000025469 -0.000006644 19 8 -0.000002649 0.000004126 -0.000001316 20 1 0.000001167 0.000002773 -0.000004361 21 1 0.000000380 -0.000007606 -0.000002160 22 8 0.000002565 0.000033744 0.000007194 23 8 0.000031848 -0.000034992 0.000008268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034992 RMS 0.000011700 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047907 RMS 0.000006466 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 --- -0.13532 0.00246 0.00600 0.00991 0.01044 Eigenvalues --- 0.01136 0.01274 0.01352 0.01774 0.01858 Eigenvalues --- 0.01995 0.02434 0.02513 0.02943 0.03385 Eigenvalues --- 0.03680 0.03754 0.03954 0.04211 0.04505 Eigenvalues --- 0.05355 0.05659 0.06374 0.07004 0.07662 Eigenvalues --- 0.07821 0.08155 0.08283 0.08381 0.09650 Eigenvalues --- 0.10614 0.11133 0.11625 0.12769 0.15493 Eigenvalues --- 0.17144 0.17606 0.19886 0.24022 0.28487 Eigenvalues --- 0.31428 0.31457 0.31858 0.32138 0.33201 Eigenvalues --- 0.33944 0.35163 0.35362 0.36242 0.36305 Eigenvalues --- 0.36940 0.39619 0.39836 0.40351 0.41348 Eigenvalues --- 0.43056 0.45037 0.53548 0.55754 0.62624 Eigenvalues --- 0.70345 1.17556 1.18740 Eigenvectors required to have negative eigenvalues: R6 R10 A45 A44 R20 1 0.33313 0.33306 0.28472 0.28469 -0.21736 D57 D58 D61 D66 R2 1 -0.19929 0.19924 -0.19613 0.19613 0.17619 Angle between quadratic step and forces= 80.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025594 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63502 -0.00002 0.00000 -0.00003 -0.00003 2.63499 R2 2.63949 0.00001 0.00000 0.00001 0.00001 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R5 2.81523 0.00000 0.00000 0.00001 0.00001 2.81524 R6 4.57954 0.00000 0.00000 0.00015 0.00015 4.57969 R7 2.63501 -0.00002 0.00000 -0.00002 -0.00002 2.63499 R8 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R9 2.81525 -0.00001 0.00000 -0.00001 -0.00001 2.81524 R10 4.57969 0.00000 0.00000 0.00000 0.00000 4.57969 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87634 -0.00001 0.00000 -0.00002 -0.00002 2.87632 R15 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R18 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R19 2.30644 0.00003 0.00000 0.00003 0.00003 2.30648 R20 2.66470 0.00000 0.00000 0.00002 0.00002 2.66472 R21 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R22 2.81229 0.00000 0.00000 -0.00002 -0.00002 2.81227 R23 2.06466 0.00001 0.00000 0.00002 0.00002 2.06467 R24 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R25 2.30643 0.00005 0.00000 0.00004 0.00004 2.30648 A1 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A2 2.10785 -0.00001 0.00000 -0.00005 -0.00005 2.10780 A3 2.10124 0.00001 0.00000 0.00005 0.00005 2.10129 A4 2.10275 0.00001 0.00000 0.00006 0.00006 2.10281 A5 2.08900 0.00000 0.00000 0.00007 0.00007 2.08907 A6 1.44809 0.00000 0.00000 -0.00009 -0.00009 1.44800 A7 2.02217 -0.00001 0.00000 -0.00008 -0.00008 2.02209 A8 1.41689 0.00000 0.00000 0.00010 0.00010 1.41699 A9 2.20243 0.00000 0.00000 -0.00010 -0.00010 2.20233 A10 2.10272 0.00001 0.00000 0.00010 0.00010 2.10281 A11 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08907 A12 1.44795 0.00000 0.00000 0.00005 0.00005 1.44800 A13 2.02216 -0.00001 0.00000 -0.00007 -0.00007 2.02209 A14 1.41706 0.00000 0.00000 -0.00007 -0.00007 1.41699 A15 2.20229 0.00000 0.00000 0.00004 0.00004 2.20233 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10120 0.00001 0.00000 0.00009 0.00009 2.10129 A18 2.10787 -0.00001 0.00000 -0.00007 -0.00007 2.10780 A19 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A20 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A21 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A22 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A23 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A24 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A25 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92416 A27 1.87296 0.00000 0.00000 0.00003 0.00003 1.87300 A28 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A29 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A30 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85503 A31 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A32 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A33 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A34 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A35 2.10159 0.00000 0.00000 -0.00004 -0.00004 2.10155 A36 2.19880 0.00000 0.00000 -0.00002 -0.00002 2.19878 A37 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A38 2.19874 0.00000 0.00000 0.00004 0.00004 2.19878 A39 2.10158 0.00000 0.00000 -0.00003 -0.00003 2.10155 A40 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A41 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A42 2.02630 0.00001 0.00000 0.00001 0.00001 2.02631 A43 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A44 1.10976 -0.00001 0.00000 -0.00008 -0.00008 1.10968 A45 1.10973 -0.00001 0.00000 -0.00005 -0.00005 1.10968 D1 -2.94909 0.00000 0.00000 0.00005 0.00005 -2.94904 D2 0.59975 0.00000 0.00000 -0.00007 -0.00007 0.59968 D3 -1.63284 0.00000 0.00000 0.00009 0.00009 -1.63276 D4 0.02331 0.00000 0.00000 0.00011 0.00011 0.02342 D5 -2.71104 0.00000 0.00000 -0.00001 -0.00001 -2.71104 D6 1.33956 0.00000 0.00000 0.00015 0.00015 1.33971 D7 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D8 2.97324 0.00000 0.00000 -0.00012 -0.00012 2.97312 D9 -2.97290 0.00000 0.00000 -0.00022 -0.00022 -2.97312 D10 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D11 -0.57428 0.00000 0.00000 0.00043 0.00043 -0.57385 D12 -2.73775 0.00000 0.00000 0.00045 0.00045 -2.73730 D13 1.53227 0.00000 0.00000 0.00048 0.00048 1.53274 D14 2.95640 0.00000 0.00000 0.00029 0.00029 2.95669 D15 0.79293 0.00000 0.00000 0.00031 0.00031 0.79324 D16 -1.22024 0.00000 0.00000 0.00034 0.00034 -1.21990 D17 1.24154 0.00000 0.00000 0.00028 0.00028 1.24182 D18 -0.92193 0.00000 0.00000 0.00030 0.00030 -0.92163 D19 -2.93510 0.00000 0.00000 0.00033 0.00033 -2.93477 D20 1.92933 0.00000 0.00000 0.00010 0.00010 1.92942 D21 -2.21701 0.00000 0.00000 0.00016 0.00016 -2.21684 D22 -0.19789 0.00000 0.00000 0.00011 0.00011 -0.19778 D23 2.94899 0.00000 0.00000 0.00005 0.00005 2.94904 D24 -0.02340 0.00000 0.00000 -0.00002 -0.00002 -0.02342 D25 -0.59973 0.00000 0.00000 0.00005 0.00005 -0.59968 D26 2.71105 0.00000 0.00000 -0.00001 -0.00001 2.71104 D27 1.63263 0.00000 0.00000 0.00013 0.00013 1.63276 D28 -1.33977 0.00000 0.00000 0.00006 0.00006 -1.33971 D29 2.73698 0.00000 0.00000 0.00032 0.00032 2.73730 D30 -1.53307 0.00000 0.00000 0.00032 0.00032 -1.53274 D31 0.57354 0.00000 0.00000 0.00031 0.00031 0.57385 D32 -0.79360 0.00000 0.00000 0.00036 0.00036 -0.79324 D33 1.21954 0.00000 0.00000 0.00036 0.00036 1.21991 D34 -2.95704 0.00000 0.00000 0.00035 0.00035 -2.95669 D35 0.92140 0.00000 0.00000 0.00023 0.00023 0.92163 D36 2.93454 0.00000 0.00000 0.00023 0.00023 2.93477 D37 -1.24204 0.00000 0.00000 0.00022 0.00022 -1.24182 D38 -1.92961 0.00000 0.00000 0.00019 0.00019 -1.92943 D39 2.21676 0.00000 0.00000 0.00008 0.00008 2.21684 D40 0.19757 0.00000 0.00000 0.00021 0.00021 0.19778 D41 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D42 2.16608 0.00000 0.00000 -0.00054 -0.00054 2.16554 D43 -2.08781 0.00000 0.00000 -0.00057 -0.00057 -2.08838 D44 -2.16502 0.00000 0.00000 -0.00052 -0.00052 -2.16554 D45 0.00055 0.00000 0.00000 -0.00055 -0.00055 0.00000 D46 2.02984 0.00000 0.00000 -0.00058 -0.00058 2.02927 D47 2.08892 0.00000 0.00000 -0.00054 -0.00054 2.08838 D48 -2.02870 0.00000 0.00000 -0.00057 -0.00057 -2.02927 D49 0.00060 0.00000 0.00000 -0.00060 -0.00060 0.00000 D50 -0.01005 0.00000 0.00000 0.00012 0.00012 -0.00992 D51 -2.68186 0.00000 0.00000 0.00027 0.00027 -2.68159 D52 3.12858 0.00000 0.00000 0.00017 0.00017 3.12875 D53 0.45677 0.00000 0.00000 0.00032 0.00032 0.45709 D54 0.01622 0.00000 0.00000 -0.00009 -0.00009 0.01613 D55 -3.12303 0.00000 0.00000 -0.00013 -0.00013 -3.12316 D56 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D57 -2.63782 0.00000 0.00000 -0.00015 -0.00015 -2.63797 D58 2.63824 0.00000 0.00000 -0.00027 -0.00027 2.63797 D59 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D60 -1.76122 0.00001 0.00000 -0.00003 -0.00003 -1.76125 D61 1.94490 0.00001 0.00000 0.00015 0.00015 1.94506 D62 0.00987 0.00000 0.00000 0.00005 0.00005 0.00992 D63 -3.12876 0.00000 0.00000 0.00001 0.00001 -3.12875 D64 2.68147 0.00000 0.00000 0.00012 0.00012 2.68159 D65 -0.45716 0.00000 0.00000 0.00008 0.00008 -0.45709 D66 -1.94508 -0.00001 0.00000 0.00003 0.00003 -1.94506 D67 1.76129 -0.00001 0.00000 -0.00004 -0.00004 1.76125 D68 -0.01616 0.00000 0.00000 0.00002 0.00002 -0.01613 D69 3.12310 0.00000 0.00000 0.00006 0.00006 3.12316 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001182 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.480741D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,21) 2.4234 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1022 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4898 -DE/DX = 0.0 ! ! R10 R(3,20) 2.4235 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.124 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2205 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R25 R(18,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1157 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7707 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3921 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4789 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6907 -DE/DX = 0.0 ! ! A6 A(1,2,21) 82.9696 -DE/DX = 0.0 ! ! A7 A(8,2,12) 115.8621 -DE/DX = 0.0 ! ! A8 A(8,2,21) 81.1817 -DE/DX = 0.0 ! ! A9 A(12,2,21) 126.1899 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.4768 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.6961 -DE/DX = 0.0 ! ! A12 A(4,3,20) 82.9613 -DE/DX = 0.0 ! ! A13 A(7,3,9) 115.861 -DE/DX = 0.0 ! ! A14 A(7,3,20) 81.1916 -DE/DX = 0.0 ! ! A15 A(9,3,20) 126.1818 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1165 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.39 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7721 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.2461 -DE/DX = 0.0 ! ! A20 A(3,9,11) 107.3163 -DE/DX = 0.0 ! ! A21 A(3,9,12) 113.517 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2845 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0254 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1563 -DE/DX = 0.0 ! ! A25 A(2,12,9) 113.5174 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.2471 -DE/DX = 0.0 ! ! A27 A(2,12,14) 107.3129 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.0259 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1553 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2872 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.0502 -DE/DX = 0.0 ! ! A32 A(16,15,22) 134.8502 -DE/DX = 0.0 ! ! A33 A(19,15,22) 116.0994 -DE/DX = 0.0 ! ! A34 A(15,16,17) 106.9873 -DE/DX = 0.0 ! ! A35 A(15,16,20) 120.4124 -DE/DX = 0.0 ! ! A36 A(17,16,20) 125.9818 -DE/DX = 0.0 ! ! A37 A(16,17,18) 106.9854 -DE/DX = 0.0 ! ! A38 A(16,17,21) 125.9784 -DE/DX = 0.0 ! ! A39 A(18,17,21) 120.4117 -DE/DX = 0.0 ! ! A40 A(17,18,19) 109.0511 -DE/DX = 0.0 ! ! A41 A(17,18,23) 134.8501 -DE/DX = 0.0 ! ! A42 A(19,18,23) 116.0986 -DE/DX = 0.0 ! ! A43 A(15,19,18) 107.9172 -DE/DX = 0.0 ! ! A44 A(3,20,16) 63.5844 -DE/DX = 0.0 ! ! A45 A(2,21,17) 63.5829 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -168.9704 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 34.363 -DE/DX = 0.0 ! ! D3 D(4,1,2,21) -93.5551 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.3356 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -155.331 -DE/DX = 0.0 ! ! D6 D(5,1,2,21) 76.7509 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0095 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3539 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3347 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0097 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -32.9036 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -156.8613 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 87.7925 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 169.3892 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 45.4315 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.9147 -DE/DX = 0.0 ! ! D17 D(21,2,12,9) 71.135 -DE/DX = 0.0 ! ! D18 D(21,2,12,13) -52.8228 -DE/DX = 0.0 ! ! D19 D(21,2,12,14) -168.1689 -DE/DX = 0.0 ! ! D20 D(1,2,21,17) 110.5423 -DE/DX = 0.0 ! ! D21 D(8,2,21,17) -127.025 -DE/DX = 0.0 ! ! D22 D(12,2,21,17) -11.3383 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 168.9649 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.341 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -34.3622 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 155.3319 -DE/DX = 0.0 ! ! D27 D(20,3,4,1) 93.5425 -DE/DX = 0.0 ! ! D28 D(20,3,4,6) -76.7633 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 156.8174 -DE/DX = 0.0 ! ! D30 D(4,3,9,11) -87.8382 -DE/DX = 0.0 ! ! D31 D(4,3,9,12) 32.8613 -DE/DX = 0.0 ! ! D32 D(7,3,9,10) -45.4698 -DE/DX = 0.0 ! ! D33 D(7,3,9,11) 69.8746 -DE/DX = 0.0 ! ! D34 D(7,3,9,12) -169.4259 -DE/DX = 0.0 ! ! D35 D(20,3,9,10) 52.7923 -DE/DX = 0.0 ! ! D36 D(20,3,9,11) 168.1367 -DE/DX = 0.0 ! ! D37 D(20,3,9,12) -71.1638 -DE/DX = 0.0 ! ! D38 D(4,3,20,16) -110.5586 -DE/DX = 0.0 ! ! D39 D(7,3,20,16) 127.0112 -DE/DX = 0.0 ! ! D40 D(9,3,20,16) 11.3199 -DE/DX = 0.0 ! ! D41 D(3,9,12,2) 0.0295 -DE/DX = 0.0 ! ! D42 D(3,9,12,13) 124.1073 -DE/DX = 0.0 ! ! D43 D(3,9,12,14) -119.6226 -DE/DX = 0.0 ! ! D44 D(10,9,12,2) -124.0465 -DE/DX = 0.0 ! ! D45 D(10,9,12,13) 0.0313 -DE/DX = 0.0 ! ! D46 D(10,9,12,14) 116.3014 -DE/DX = 0.0 ! ! D47 D(11,9,12,2) 119.6863 -DE/DX = 0.0 ! ! D48 D(11,9,12,13) -116.2359 -DE/DX = 0.0 ! ! D49 D(11,9,12,14) 0.0342 -DE/DX = 0.0 ! ! D50 D(19,15,16,17) -0.5756 -DE/DX = 0.0 ! ! D51 D(19,15,16,20) -153.6591 -DE/DX = 0.0 ! ! D52 D(22,15,16,17) 179.2544 -DE/DX = 0.0 ! ! D53 D(22,15,16,20) 26.1709 -DE/DX = 0.0 ! ! D54 D(16,15,19,18) 0.9293 -DE/DX = 0.0 ! ! D55 D(22,15,19,18) -178.9365 -DE/DX = 0.0 ! ! D56 D(15,16,17,18) 0.0059 -DE/DX = 0.0 ! ! D57 D(15,16,17,21) -151.1362 -DE/DX = 0.0 ! ! D58 D(20,16,17,18) 151.1601 -DE/DX = 0.0 ! ! D59 D(20,16,17,21) 0.0181 -DE/DX = 0.0 ! ! D60 D(15,16,20,3) -100.9105 -DE/DX = 0.0 ! ! D61 D(17,16,20,3) 111.4348 -DE/DX = 0.0 ! ! D62 D(16,17,18,19) 0.5656 -DE/DX = 0.0 ! ! D63 D(16,17,18,23) -179.2647 -DE/DX = 0.0 ! ! D64 D(21,17,18,19) 153.6368 -DE/DX = 0.0 ! ! D65 D(21,17,18,23) -26.1934 -DE/DX = 0.0 ! ! D66 D(16,17,21,2) -111.445 -DE/DX = 0.0 ! ! D67 D(18,17,21,2) 100.9144 -DE/DX = 0.0 ! ! D68 D(17,18,19,15) -0.9256 -DE/DX = 0.0 ! ! D69 D(23,18,19,15) 178.9404 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-126|Freq|RAM1|ZDO|C10H10O3|HD1311|13-Feb-20 14|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,-2.9032874648,-1.3049559726,-0.2303852798|C, -1.619884695,-1.5416027058,0.2607376102|C,-2.5388111882,1.0088988507,0 .2637465184|C,-3.3767696521,0.0091003043,-0.2287358289|H,-3.4612613531 ,-2.0966078653,-0.7507924033|H,-4.3119517104,0.2640037645,-0.747706623 7|H,-2.792270313,2.0719100948,0.1198219358|H,-1.1371560852,-2.52165096 91,0.1143731716|C,-1.6161623979,0.7081244365,1.3940847755|H,-0.7529344 149,1.428021053,1.3936830758|H,-2.1833365913,0.8957021506,2.3487451593 |C,-1.1005415342,-0.7239697808,1.3926096848|H,0.0234637602,-0.72837754 76,1.3920393538|H,-1.4178878184,-1.2319629239,2.3462813803|C,-0.050929 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