Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4756. 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 20-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Di els-Alder\iii_exo_HF_opt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.34717 -0.94565 0.21022 C 1.68496 -0.28329 -0.10755 C -0.02375 1.49394 0.58429 C -0.66888 0.11128 0.62244 H -0.01674 -1.50287 -0.69038 H -1.55055 0.09151 -0.06767 C 1.4885 0.71741 -1.24306 H 2.46898 1.19851 -1.49045 C 0.47167 1.77398 -0.83187 H 0.93411 2.7931 -0.87094 H -0.77179 2.27199 0.8872 H 2.433 -1.06135 -0.41042 C 1.16459 1.51619 1.54175 H 1.63552 2.53209 1.52868 H 0.80672 1.32501 2.58548 C 2.18054 0.45873 1.13066 H 3.169 0.9361 0.90913 H 2.33934 -0.27135 1.96478 C 1.00649 -0.02446 -2.50358 C -0.72301 1.77092 -1.80364 O -0.38434 0.57794 -2.7684 O 1.76548 -0.84112 -3.08714 O -1.66776 2.58763 -1.64871 Add virtual bond connecting atoms O21 and C19 Dist= 2.91D+00. Add virtual bond connecting atoms O21 and C20 Dist= 2.97D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,9) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.5229 estimate D2E/DX2 ! ! R14 R(7,19) 1.54 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,20) 1.54 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 1.5386 estimate D2E/DX2 ! ! R23 R(19,22) 1.2584 estimate D2E/DX2 ! ! R24 R(20,21) 1.5712 estimate D2E/DX2 ! ! R25 R(20,23) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.0651 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4746 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4716 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A21 A(2,7,19) 109.4757 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.2543 estimate D2E/DX2 ! ! A23 A(8,7,19) 107.4686 estimate D2E/DX2 ! ! A24 A(9,7,19) 110.2569 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.4759 estimate D2E/DX2 ! ! A27 A(3,9,20) 109.4711 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.2576 estimate D2E/DX2 ! ! A29 A(7,9,20) 110.2551 estimate D2E/DX2 ! ! A30 A(10,9,20) 107.4672 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(7,19,21) 103.6036 estimate D2E/DX2 ! ! A44 A(7,19,22) 120.2269 estimate D2E/DX2 ! ! A45 A(21,19,22) 136.0103 estimate D2E/DX2 ! ! A46 A(9,20,21) 102.8125 estimate D2E/DX2 ! ! A47 A(9,20,23) 120.2269 estimate D2E/DX2 ! ! A48 A(21,20,23) 136.9032 estimate D2E/DX2 ! ! A49 A(19,21,20) 112.7321 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 61.6752 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -58.8141 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -179.3064 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -179.3055 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 59.4798 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -61.7407 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -58.817 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 58.7478 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 61.6732 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 179.2379 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 61.6849 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.2968 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -61.7392 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(11,3,4,6) 58.7519 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 179.24 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 179.2366 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 61.6739 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 58.7461 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -58.8166 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -61.744 estimate D2E/DX2 ! ! D43 D(13,3,9,20) -179.3067 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 59.4837 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.6822 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.2441 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5352 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 120.8031 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.692 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -120.6921 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0593 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 118.5642 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.8021 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -118.4465 estimate D2E/DX2 ! ! D61 D(19,7,9,20) 0.0584 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 117.4705 estimate D2E/DX2 ! ! D63 D(2,7,19,22) -66.4114 estimate D2E/DX2 ! ! D64 D(8,7,19,21) -123.7164 estimate D2E/DX2 ! ! D65 D(8,7,19,22) 52.4017 estimate D2E/DX2 ! ! D66 D(9,7,19,21) -3.5181 estimate D2E/DX2 ! ! D67 D(9,7,19,22) 172.6 estimate D2E/DX2 ! ! D68 D(3,9,20,21) -117.6388 estimate D2E/DX2 ! ! D69 D(3,9,20,23) 60.0533 estimate D2E/DX2 ! ! D70 D(7,9,20,21) 3.3461 estimate D2E/DX2 ! ! D71 D(7,9,20,23) -178.9618 estimate D2E/DX2 ! ! D72 D(10,9,20,21) 123.5464 estimate D2E/DX2 ! ! D73 D(10,9,20,23) -58.7615 estimate D2E/DX2 ! ! D74 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 120.794 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D78 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D83 D(7,19,21,20) 5.8455 estimate D2E/DX2 ! ! D84 D(22,19,21,20) -169.3231 estimate D2E/DX2 ! ! D85 D(9,20,21,19) -5.7936 estimate D2E/DX2 ! ! D86 D(23,20,21,19) 177.1255 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347169 -0.945646 0.210219 2 6 0 1.684963 -0.283289 -0.107550 3 6 0 -0.023750 1.493937 0.584291 4 6 0 -0.668877 0.111281 0.622440 5 1 0 -0.016739 -1.502867 -0.690379 6 1 0 -1.550548 0.091515 -0.067675 7 6 0 1.488498 0.717412 -1.243064 8 1 0 2.468981 1.198506 -1.490454 9 6 0 0.471670 1.773984 -0.831872 10 1 0 0.934110 2.793104 -0.870940 11 1 0 -0.771789 2.271989 0.887201 12 1 0 2.432999 -1.061346 -0.410424 13 6 0 1.164591 1.516189 1.541747 14 1 0 1.635524 2.532094 1.528679 15 1 0 0.806720 1.325014 2.585476 16 6 0 2.180545 0.458731 1.130656 17 1 0 3.169004 0.936100 0.909127 18 1 0 2.339338 -0.271349 1.964782 19 6 0 1.006486 -0.024457 -2.503577 20 6 0 -0.723008 1.770916 -1.803642 21 8 0 -0.384336 0.577937 -2.768405 22 8 0 1.765483 -0.841123 -3.087145 23 8 0 -1.667756 2.587627 -1.648713 --------------------------------------------------------------------- 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 C 2.486046 1.526235 2.495819 2.915779 2.738766 8 H 3.462913 2.173206 3.256618 3.936056 3.757172 9 C 2.915105 2.495815 1.526232 2.486051 3.316069 10 H 3.935944 3.257413 2.173253 3.462936 4.403644 11 H 3.473261 3.681658 1.121018 2.179300 4.160336 12 H 2.179283 1.121010 3.681650 3.473255 2.504901 13 C 2.915781 2.495815 1.526228 2.486061 3.936067 14 H 3.936098 3.256696 2.173207 3.462928 4.892351 15 H 3.317970 3.257351 2.173236 2.739351 4.405249 16 C 2.486110 1.526220 2.495813 2.915169 3.462959 17 H 3.462974 2.173228 3.257357 3.935968 4.319251 18 H 2.738960 2.173226 3.256712 3.316270 3.757341 19 C 2.940744 2.503652 3.591913 3.549260 2.553502 20 C 3.546917 3.590934 2.503578 2.939930 3.529281 21 O 3.424705 3.479060 3.494231 3.434612 2.963624 22 O 3.590981 3.032432 4.704604 4.538083 3.059200 23 O 4.472088 4.675261 2.980809 3.505450 4.514023 6 7 8 9 10 6 H 0.000000 7 C 3.317994 0.000000 8 H 4.405263 1.119822 0.000000 9 C 2.739354 1.522945 2.180404 0.000000 10 H 3.757306 2.180440 2.298341 1.119814 0.000000 11 H 2.504540 3.473274 4.160313 2.179314 2.504538 12 H 4.161155 2.179301 2.504934 3.473259 4.161194 13 C 3.462935 2.915156 3.316112 2.486094 2.739469 14 H 4.319239 3.316209 3.404155 2.738884 2.513619 15 H 3.757318 3.935952 4.403671 3.462961 3.757436 16 C 3.935975 2.486039 2.738737 2.915761 3.318025 17 H 4.893019 2.739316 2.513340 3.317942 3.407617 18 H 4.403834 3.462925 3.757118 3.936095 4.405322 19 C 3.533482 1.540000 2.158923 2.512970 3.257207 20 C 2.553193 2.512941 3.257995 1.540000 2.158898 21 O 2.981711 2.419427 3.187426 2.431755 3.200881 22 O 4.580728 2.430306 2.684105 3.687681 4.337090 23 O 2.957025 3.691097 4.366612 2.430306 2.723391 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 C 4.464672 2.737037 4.331655 4.815676 5.268723 20 C 2.737533 4.463535 3.849616 4.152882 4.669395 21 O 4.047639 4.023022 4.675137 5.134539 5.535411 22 O 5.650189 2.767474 5.229209 5.718506 6.147357 23 O 2.707996 5.627127 4.398773 4.583728 5.064146 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 C 3.849615 4.152795 4.669442 0.000000 20 C 4.331576 4.817031 5.267810 2.589289 0.000000 21 O 4.668565 5.126280 5.526549 1.538635 1.571198 22 O 4.433028 4.593319 5.116240 1.258400 3.829192 23 O 5.202549 5.715272 6.106381 3.834755 1.258400 21 22 23 21 O 0.000000 22 O 2.595582 0.000000 23 O 2.634337 5.060884 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866191 -0.756909 1.535649 2 6 0 0.991985 -1.304490 0.116594 3 6 0 1.061126 1.254817 0.071397 4 6 0 0.908089 0.765227 1.508847 5 1 0 -0.095139 -1.110379 1.988313 6 1 0 -0.031474 1.186742 1.948776 7 6 0 -0.160806 -0.769152 -0.728319 8 1 0 -0.082242 -1.177051 -1.768245 9 6 0 -0.120130 0.753024 -0.754572 10 1 0 -0.021942 1.120156 -1.807927 11 1 0 1.091427 2.375250 0.051604 12 1 0 0.961716 -2.424917 0.136400 13 6 0 2.353367 0.690477 -0.512559 14 1 0 2.478949 1.056036 -1.563562 15 1 0 3.226098 1.065692 0.080351 16 6 0 2.312514 -0.831676 -0.485069 17 1 0 2.418180 -1.241175 -1.521965 18 1 0 3.163975 -1.231462 0.122535 19 6 0 -1.497996 -1.256742 -0.140289 20 6 0 -1.428263 1.331247 -0.183568 21 8 0 -2.211262 0.044984 0.264878 22 8 0 -1.789400 -2.480797 -0.158811 23 8 0 -1.602589 2.576584 -0.135435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1364444 0.9577689 0.6482867 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.0857024933 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.518070569 A.U. after 16 cycles NFock= 16 Conv=0.79D-08 -V/T= 2.0047 ********************************************************************** 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) (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) (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) (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 -- -20.53932 -20.52210 -20.51409 -11.40169 -11.39501 Alpha occ. eigenvalues -- -11.23753 -11.23528 -11.22681 -11.22637 -11.21938 Alpha occ. eigenvalues -- -11.21806 -11.19444 -11.19386 -1.44121 -1.42624 Alpha occ. eigenvalues -- -1.35838 -1.21326 -1.07807 -1.07654 -1.02521 Alpha occ. eigenvalues -- -0.93893 -0.85750 -0.83755 -0.80616 -0.79145 Alpha occ. eigenvalues -- -0.72050 -0.69139 -0.69070 -0.68707 -0.65731 Alpha occ. eigenvalues -- -0.62748 -0.61460 -0.61185 -0.58837 -0.58660 Alpha occ. eigenvalues -- -0.56378 -0.55818 -0.53923 -0.53336 -0.51971 Alpha occ. eigenvalues -- -0.49055 -0.48268 -0.46674 -0.45159 -0.44627 Alpha occ. eigenvalues -- -0.43453 -0.34362 Alpha virt. eigenvalues -- 0.05206 0.10206 0.11816 0.17128 0.21937 Alpha virt. eigenvalues -- 0.24743 0.25590 0.28407 0.30143 0.31861 Alpha virt. eigenvalues -- 0.32566 0.33167 0.34512 0.35061 0.35684 Alpha virt. eigenvalues -- 0.36447 0.37809 0.38679 0.40819 0.41337 Alpha virt. eigenvalues -- 0.41912 0.44266 0.49627 0.54333 0.57191 Alpha virt. eigenvalues -- 0.57621 0.58885 0.65207 0.86961 0.89989 Alpha virt. eigenvalues -- 0.92967 0.93384 0.95862 0.96081 0.98068 Alpha virt. eigenvalues -- 0.98747 0.99641 0.99855 1.00813 1.02747 Alpha virt. eigenvalues -- 1.02925 1.05250 1.05400 1.06701 1.07020 Alpha virt. eigenvalues -- 1.08844 1.13553 1.14529 1.18109 1.18982 Alpha virt. eigenvalues -- 1.23987 1.24037 1.27120 1.28270 1.28348 Alpha virt. eigenvalues -- 1.29730 1.30684 1.31471 1.33531 1.35288 Alpha virt. eigenvalues -- 1.36023 1.38311 1.39337 1.45306 1.55020 Alpha virt. eigenvalues -- 1.59842 1.60906 1.72814 1.77009 1.80435 Alpha virt. eigenvalues -- 1.81805 1.86306 1.90933 1.91548 1.92217 Alpha virt. eigenvalues -- 1.93355 1.96001 1.99923 2.08536 2.14794 Alpha virt. eigenvalues -- 2.26419 2.29091 2.42976 2.43663 2.74118 Alpha virt. eigenvalues -- 2.90920 3.27174 3.35239 3.68334 3.69857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457956 0.246548 -0.078562 0.455042 0.382725 -0.047576 2 C 0.246548 5.817635 -0.085928 -0.078602 -0.062028 0.005869 3 C -0.078562 -0.085928 5.818320 0.246637 0.005882 -0.061781 4 C 0.455042 -0.078602 0.246637 5.458973 -0.047665 0.382469 5 H 0.382725 -0.062028 0.005882 -0.047665 0.479338 -0.001891 6 H -0.047576 0.005869 -0.061781 0.382469 -0.001891 0.477458 7 C -0.105743 0.158693 -0.049250 -0.011703 0.004204 -0.000675 8 H 0.003391 -0.025884 0.002381 0.000447 -0.000099 0.000007 9 C -0.011815 -0.048733 0.157952 -0.104804 -0.000671 0.003804 10 H 0.000453 0.002334 -0.025882 0.003389 0.000007 -0.000097 11 H 0.003460 -0.000370 0.401680 -0.034264 -0.000070 -0.002782 12 H -0.034464 0.402376 -0.000397 0.003467 -0.002805 -0.000070 13 C 0.005357 -0.067016 0.222019 -0.098356 -0.000240 0.003587 14 H -0.000348 0.003625 -0.048292 0.003852 0.000003 -0.000048 15 H 0.000645 0.003316 -0.042230 -0.000786 0.000001 0.000055 16 C -0.098385 0.222761 -0.066639 0.005258 0.003566 -0.000241 17 H 0.003852 -0.048168 0.003626 -0.000347 -0.000049 0.000003 18 H -0.000795 -0.042386 0.003314 0.000659 0.000058 0.000001 19 C -0.006009 -0.065609 0.004755 0.000694 0.002354 0.000084 20 C 0.000732 0.004903 -0.065835 -0.006833 0.000073 0.003161 21 O -0.000048 0.000968 0.000869 0.000016 0.000410 0.000256 22 O -0.000842 0.002281 -0.000022 0.000013 -0.000051 -0.000001 23 O 0.000017 -0.000023 0.002862 -0.001271 -0.000001 0.000319 7 8 9 10 11 12 1 C -0.105743 0.003391 -0.011815 0.000453 0.003460 -0.034464 2 C 0.158693 -0.025884 -0.048733 0.002334 -0.000370 0.402376 3 C -0.049250 0.002381 0.157952 -0.025882 0.401680 -0.000397 4 C -0.011703 0.000447 -0.104804 0.003389 -0.034264 0.003467 5 H 0.004204 -0.000099 -0.000671 0.000007 -0.000070 -0.002805 6 H -0.000675 0.000007 0.003804 -0.000097 -0.002782 -0.000070 7 C 6.206170 0.383697 0.015983 -0.035970 0.003223 -0.051324 8 H 0.383697 0.410612 -0.036585 -0.000006 -0.000025 -0.000508 9 C 0.015983 -0.036585 6.209528 0.382212 -0.051152 0.003278 10 H -0.035970 -0.000006 0.382212 0.410530 -0.000448 -0.000024 11 H 0.003223 -0.000025 -0.051152 -0.000448 0.446093 0.000012 12 H -0.051324 -0.000508 0.003278 -0.000024 0.000012 0.447446 13 C 0.004062 0.000173 -0.097663 -0.003267 -0.028593 0.002862 14 H 0.000700 -0.000154 -0.000738 0.002085 -0.002547 -0.000062 15 H -0.000102 -0.000003 0.004153 0.000021 -0.002499 -0.000055 16 C -0.097525 -0.003317 0.003500 0.000167 0.002836 -0.028947 17 H -0.000749 0.002086 0.000686 -0.000154 -0.000062 -0.002560 18 H 0.004163 0.000022 -0.000098 -0.000003 -0.000055 -0.002471 19 C 0.141002 -0.030212 -0.049465 0.002082 -0.000080 -0.001391 20 C -0.049797 0.002029 0.138419 -0.029786 -0.001592 -0.000078 21 O -0.081360 0.001072 -0.078004 0.001032 0.000044 0.000048 22 O -0.082675 -0.000414 0.002358 -0.000002 0.000000 0.004586 23 O 0.002425 -0.000004 -0.083504 -0.000239 0.005220 0.000000 13 14 15 16 17 18 1 C 0.005357 -0.000348 0.000645 -0.098385 0.003852 -0.000795 2 C -0.067016 0.003625 0.003316 0.222761 -0.048168 -0.042386 3 C 0.222019 -0.048292 -0.042230 -0.066639 0.003626 0.003314 4 C -0.098356 0.003852 -0.000786 0.005258 -0.000347 0.000659 5 H -0.000240 0.000003 0.000001 0.003566 -0.000049 0.000058 6 H 0.003587 -0.000048 0.000055 -0.000241 0.000003 0.000001 7 C 0.004062 0.000700 -0.000102 -0.097525 -0.000749 0.004163 8 H 0.000173 -0.000154 -0.000003 -0.003317 0.002086 0.000022 9 C -0.097663 -0.000738 0.004153 0.003500 0.000686 -0.000098 10 H -0.003267 0.002085 0.000021 0.000167 -0.000154 -0.000003 11 H -0.028593 -0.002547 -0.002499 0.002836 -0.000062 -0.000055 12 H 0.002862 -0.000062 -0.000055 -0.028947 -0.002560 -0.002471 13 C 5.513214 0.394218 0.398255 0.196246 -0.045069 -0.041844 14 H 0.394218 0.506595 -0.019057 -0.045055 -0.005199 0.001962 15 H 0.398255 -0.019057 0.469233 -0.041770 0.001958 -0.004736 16 C 0.196246 -0.045055 -0.041770 5.512716 0.394283 0.398316 17 H -0.045069 -0.005199 0.001958 0.394283 0.506294 -0.019075 18 H -0.041844 0.001962 -0.004736 0.398316 -0.019075 0.469942 19 C -0.000445 0.000006 0.000003 0.003962 -0.000014 -0.000051 20 C 0.004150 -0.000013 -0.000052 -0.000460 0.000006 0.000004 21 O -0.000026 0.000000 0.000000 -0.000029 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000005 0.000000 0.000000 23 O 0.000028 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.006009 0.000732 -0.000048 -0.000842 0.000017 2 C -0.065609 0.004903 0.000968 0.002281 -0.000023 3 C 0.004755 -0.065835 0.000869 -0.000022 0.002862 4 C 0.000694 -0.006833 0.000016 0.000013 -0.001271 5 H 0.002354 0.000073 0.000410 -0.000051 -0.000001 6 H 0.000084 0.003161 0.000256 -0.000001 0.000319 7 C 0.141002 -0.049797 -0.081360 -0.082675 0.002425 8 H -0.030212 0.002029 0.001072 -0.000414 -0.000004 9 C -0.049465 0.138419 -0.078004 0.002358 -0.083504 10 H 0.002082 -0.029786 0.001032 -0.000002 -0.000239 11 H -0.000080 -0.001592 0.000044 0.000000 0.005220 12 H -0.001391 -0.000078 0.000048 0.004586 0.000000 13 C -0.000445 0.004150 -0.000026 0.000000 0.000028 14 H 0.000006 -0.000013 0.000000 0.000000 0.000000 15 H 0.000003 -0.000052 0.000000 0.000000 0.000000 16 C 0.003962 -0.000460 -0.000029 0.000005 0.000000 17 H -0.000014 0.000006 0.000000 0.000000 0.000000 18 H -0.000051 0.000004 0.000000 0.000000 0.000000 19 C 4.487036 -0.046145 0.208783 0.482520 -0.000088 20 C -0.046145 4.501321 0.209404 -0.000050 0.478876 21 O 0.208783 0.209404 8.369196 -0.014010 -0.012010 22 O 0.482520 -0.000050 -0.014010 8.158050 0.000000 23 O -0.000088 0.478876 -0.012010 0.000000 8.154714 Mulliken charges: 1 1 C -0.175590 2 C -0.346564 3 C -0.345478 4 C -0.176284 5 H 0.236949 6 H 0.238087 7 C -0.357451 8 H 0.291293 9 C -0.358643 10 H 0.291567 11 H 0.261972 12 H 0.261082 13 C -0.361653 14 H 0.208467 15 H 0.233651 16 C -0.361249 17 H 0.208652 18 H 0.233073 19 C 0.866229 20 C 0.857564 21 O -0.606612 22 O -0.551744 23 O -0.547318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061359 2 C -0.085482 3 C -0.083505 4 C 0.061803 7 C -0.066159 9 C -0.067076 13 C 0.080465 16 C 0.080477 19 C 0.866229 20 C 0.857564 21 O -0.606612 22 O -0.551744 23 O -0.547318 Electronic spatial extent (au): = 1887.2516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7000 Y= 0.0133 Z= -2.4772 Tot= 4.4528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.1326 YY= -90.5998 ZZ= -75.1819 XY= -0.6516 XZ= -1.0540 YZ= -0.3012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1612 YY= -6.6284 ZZ= 8.7896 XY= -0.6516 XZ= -1.0540 YZ= -0.3012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5121 YYY= -1.6318 ZZZ= -17.6119 XYY= 25.2244 XXY= 2.5105 XXZ= -8.8191 XZZ= -16.0827 YZZ= 0.3074 YYZ= -0.6267 XYZ= 0.6054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1210.6771 YYYY= -1034.1458 ZZZZ= -366.3484 XXXY= -5.6212 XXXZ= 8.0942 YYYX= -0.9961 YYYZ= -0.5540 ZZZX= -25.6754 ZZZY= 0.7159 XXYY= -398.5513 XXZZ= -261.8470 YYZZ= -204.7096 XXYZ= -1.7183 YYXZ= -7.7699 ZZXY= 0.2441 N-N= 8.190857024933D+02 E-N=-3.053309347162D+03 KE= 6.026629353980D+02 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 -0.098561299 0.117680258 -0.034648040 2 6 0.031843366 -0.049703257 0.028674230 3 6 -0.033640435 0.017239827 0.054333935 4 6 0.085224320 -0.074326105 -0.109561854 5 1 0.001977359 -0.017512135 0.041301476 6 1 -0.000996594 -0.014131729 0.042817536 7 6 0.009160162 0.010774258 -0.018735060 8 1 -0.019283179 -0.014566796 0.004530998 9 6 0.007068342 0.017138620 -0.020058479 10 1 -0.013138025 -0.019913401 0.002743918 11 1 0.018315422 -0.014909343 -0.009866677 12 1 -0.015142220 0.020093604 0.003652912 13 6 0.001017359 0.030753477 0.029284418 14 1 -0.010617581 -0.019541770 0.001997427 15 1 0.005913237 0.006189806 -0.023542580 16 6 0.039347823 -0.009424052 0.014274003 17 1 -0.018594438 -0.011302715 0.005146044 18 1 -0.002032911 0.014626440 -0.020156953 19 6 0.031147056 0.011013854 -0.002723645 20 6 0.000338067 0.017232184 0.020563098 21 8 0.011664006 0.012528844 0.010586124 22 8 -0.101647300 0.066082371 0.028703416 23 8 0.070637465 -0.096022239 -0.049316248 ------------------------------------------------------------------- Cartesian Forces: Max 0.117680258 RMS 0.039260777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121422154 RMS 0.022808856 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00240 0.00241 0.00279 0.00423 0.00680 Eigenvalues --- 0.00832 0.02085 0.02171 0.02881 0.02903 Eigenvalues --- 0.03310 0.03796 0.04384 0.04556 0.04627 Eigenvalues --- 0.04748 0.04843 0.05079 0.05265 0.05360 Eigenvalues --- 0.05483 0.06262 0.07636 0.07785 0.07900 Eigenvalues --- 0.07901 0.07945 0.08292 0.08968 0.09527 Eigenvalues --- 0.10523 0.11210 0.12644 0.15944 0.19033 Eigenvalues --- 0.21825 0.24849 0.24943 0.25346 0.25510 Eigenvalues --- 0.25666 0.26231 0.27474 0.27672 0.28019 Eigenvalues --- 0.28102 0.28548 0.29703 0.29774 0.29836 Eigenvalues --- 0.29965 0.31461 0.31462 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.80209 0.80209 RFO step: Lambda=-1.68031474D-01 EMin= 2.39787424D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.03612667 RMS(Int)= 0.00108764 Iteration 2 RMS(Cart)= 0.00115828 RMS(Int)= 0.00030343 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00030342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.00473 0.00000 0.00256 0.00265 2.88681 R2 2.87795 -0.11196 0.00000 -0.13753 -0.13731 2.74064 R3 2.11616 -0.02514 0.00000 -0.02807 -0.02807 2.08809 R4 2.88417 0.01161 0.00000 0.01558 0.01558 2.89974 R5 2.11840 -0.02504 0.00000 -0.02802 -0.02802 2.09038 R6 2.88414 0.00693 0.00000 0.00899 0.00895 2.89309 R7 2.88416 0.00459 0.00000 0.00239 0.00245 2.88661 R8 2.88416 0.01155 0.00000 0.01531 0.01526 2.89942 R9 2.11842 -0.02524 0.00000 -0.02824 -0.02824 2.09018 R10 2.88415 0.00706 0.00000 0.00905 0.00900 2.89315 R11 2.11615 -0.02535 0.00000 -0.02830 -0.02830 2.08785 R12 2.11616 -0.02414 0.00000 -0.02695 -0.02695 2.08921 R13 2.87795 -0.02216 0.00000 -0.01635 -0.01645 2.86149 R14 2.91018 -0.01569 0.00000 -0.01773 -0.01773 2.89245 R15 2.11614 -0.02364 0.00000 -0.02639 -0.02639 2.08975 R16 2.91018 -0.01554 0.00000 -0.01715 -0.01715 2.89302 R17 2.11617 -0.02222 0.00000 -0.02480 -0.02480 2.09137 R18 2.11615 -0.02489 0.00000 -0.02778 -0.02778 2.08836 R19 2.87796 0.01358 0.00000 0.01830 0.01818 2.89614 R20 2.11616 -0.02225 0.00000 -0.02484 -0.02484 2.09133 R21 2.11615 -0.02484 0.00000 -0.02773 -0.02773 2.08843 R22 2.90760 -0.07389 0.00000 -0.09081 -0.09081 2.81678 R23 2.37803 -0.11750 0.00000 -0.06542 -0.06542 2.31261 R24 2.96913 -0.07827 0.00000 -0.10173 -0.10171 2.86743 R25 2.37803 -0.12142 0.00000 -0.06760 -0.06760 2.31043 A1 1.91767 0.01580 0.00000 0.02264 0.02259 1.94026 A2 1.91065 0.01984 0.00000 0.04878 0.04792 1.95857 A3 1.92433 -0.00564 0.00000 0.00252 0.00061 1.92494 A4 1.90352 -0.01273 0.00000 -0.01960 -0.01956 1.88396 A5 1.91765 0.00802 0.00000 0.01190 0.01185 1.92950 A6 1.90361 0.00300 0.00000 0.00763 0.00763 1.91123 A7 1.91767 0.00181 0.00000 0.00527 0.00534 1.92301 A8 1.90352 0.00385 0.00000 -0.00148 -0.00149 1.90204 A9 1.91767 -0.00404 0.00000 -0.00391 -0.00400 1.91367 A10 1.90353 -0.01247 0.00000 -0.01951 -0.01951 1.88402 A11 1.91767 0.00791 0.00000 0.01178 0.01175 1.92941 A12 1.90355 0.00304 0.00000 0.00778 0.00779 1.91134 A13 1.91768 0.00195 0.00000 0.00569 0.00577 1.92346 A14 1.90358 0.00346 0.00000 -0.00211 -0.00212 1.90146 A15 1.91763 -0.00397 0.00000 -0.00383 -0.00392 1.91371 A16 1.91766 0.01534 0.00000 0.02200 0.02193 1.93958 A17 1.92433 -0.00533 0.00000 0.00297 0.00109 1.92542 A18 1.91069 0.01984 0.00000 0.04872 0.04787 1.95856 A19 1.91064 -0.00511 0.00000 -0.00592 -0.00598 1.90466 A20 1.91766 -0.00195 0.00000 -0.00214 -0.00224 1.91542 A21 1.91071 0.01849 0.00000 0.02405 0.02405 1.93477 A22 1.92430 0.01017 0.00000 0.01440 0.01447 1.93877 A23 1.87568 0.00132 0.00000 0.00206 0.00203 1.87772 A24 1.92435 -0.02266 0.00000 -0.03211 -0.03195 1.89240 A25 1.91767 -0.00175 0.00000 -0.00115 -0.00115 1.91651 A26 1.91071 -0.00516 0.00000 -0.00587 -0.00592 1.90479 A27 1.91063 0.01743 0.00000 0.02075 0.02070 1.93133 A28 1.92436 0.01007 0.00000 0.01332 0.01331 1.93766 A29 1.92431 -0.02220 0.00000 -0.03084 -0.03070 1.89361 A30 1.87566 0.00186 0.00000 0.00410 0.00413 1.87978 A31 1.91065 0.00225 0.00000 0.00320 0.00322 1.91387 A32 1.91069 0.00060 0.00000 -0.00304 -0.00307 1.90762 A33 1.91766 -0.00764 0.00000 -0.00695 -0.00698 1.91068 A34 1.87565 -0.00205 0.00000 -0.00254 -0.00254 1.87311 A35 1.92434 0.00886 0.00000 0.01164 0.01167 1.93601 A36 1.92436 -0.00185 0.00000 -0.00220 -0.00225 1.92211 A37 1.91767 -0.00810 0.00000 -0.00750 -0.00752 1.91015 A38 1.91068 0.00229 0.00000 0.00312 0.00313 1.91382 A39 1.91069 0.00091 0.00000 -0.00250 -0.00253 1.90816 A40 1.92436 0.00902 0.00000 0.01183 0.01186 1.93622 A41 1.92433 -0.00181 0.00000 -0.00222 -0.00228 1.92206 A42 1.87561 -0.00213 0.00000 -0.00261 -0.00260 1.87300 A43 1.80822 0.03127 0.00000 0.04333 0.04320 1.85142 A44 2.09836 0.03307 0.00000 0.04191 0.04197 2.14032 A45 2.37383 -0.06391 0.00000 -0.08404 -0.08411 2.28972 A46 1.79442 0.03133 0.00000 0.04408 0.04405 1.83847 A47 2.09836 0.03612 0.00000 0.04491 0.04494 2.14330 A48 2.38941 -0.06743 0.00000 -0.08895 -0.08895 2.30046 A49 1.96755 -0.01766 0.00000 -0.02454 -0.02465 1.94290 D1 -1.03920 -0.00065 0.00000 -0.00075 -0.00113 -1.04033 D2 3.14105 0.00013 0.00000 -0.00232 -0.00263 3.13842 D3 1.03806 -0.00170 0.00000 -0.00957 -0.00995 1.02811 D4 1.07643 0.01500 0.00000 0.04776 0.04827 1.12470 D5 -1.02650 0.01578 0.00000 0.04619 0.04677 -0.97973 D6 -3.12949 0.01395 0.00000 0.03894 0.03945 -3.09004 D7 0.00091 0.00006 0.00000 0.00010 0.00010 0.00101 D8 2.10837 0.03120 0.00000 0.07676 0.07651 2.18488 D9 -2.10650 -0.03118 0.00000 -0.07675 -0.07649 -2.18299 D10 0.00096 -0.00004 0.00000 -0.00009 -0.00009 0.00087 D11 -3.12947 -0.00197 0.00000 -0.00152 -0.00143 -3.13090 D12 1.03812 -0.01006 0.00000 -0.01422 -0.01411 1.02401 D13 -1.07758 0.00743 0.00000 0.01154 0.01167 -1.06591 D14 -1.02655 0.00106 0.00000 0.00411 0.00414 -1.02241 D15 3.14104 -0.00703 0.00000 -0.00859 -0.00854 3.13250 D16 1.02534 0.01046 0.00000 0.01717 0.01724 1.04259 D17 1.07640 -0.00038 0.00000 0.00162 0.00157 1.07797 D18 -1.03920 -0.00847 0.00000 -0.01107 -0.01111 -1.05030 D19 3.12829 0.00902 0.00000 0.01469 0.01467 -3.14022 D20 -1.03907 0.01619 0.00000 0.02773 0.02772 -1.01134 D21 3.12841 0.00869 0.00000 0.01585 0.01583 -3.13894 D22 1.07660 0.00941 0.00000 0.01865 0.01864 1.09524 D23 1.03819 0.00480 0.00000 0.00762 0.00764 1.04584 D24 -1.07751 -0.00270 0.00000 -0.00426 -0.00425 -1.08176 D25 -3.12932 -0.00198 0.00000 -0.00146 -0.00144 -3.13076 D26 3.14114 0.00695 0.00000 0.01077 0.01082 -3.13122 D27 1.02544 -0.00055 0.00000 -0.00111 -0.00107 1.02437 D28 -1.02637 0.00017 0.00000 0.00169 0.00173 -1.02464 D29 1.03811 0.00049 0.00000 0.00025 0.00060 1.03871 D30 -1.07755 -0.01526 0.00000 -0.04838 -0.04889 -1.12644 D31 3.14108 -0.00003 0.00000 0.00231 0.00261 -3.13950 D32 1.02541 -0.01578 0.00000 -0.04632 -0.04689 0.97853 D33 -1.03919 0.00185 0.00000 0.00969 0.01006 -1.02913 D34 3.12833 -0.01390 0.00000 -0.03894 -0.03943 3.08890 D35 -1.03920 0.01019 0.00000 0.01421 0.01407 -1.02513 D36 3.12827 0.00213 0.00000 0.00219 0.00212 3.13039 D37 1.07641 -0.00728 0.00000 -0.01146 -0.01158 1.06483 D38 3.14103 0.00705 0.00000 0.00841 0.00833 -3.13382 D39 1.02531 -0.00101 0.00000 -0.00362 -0.00362 1.02169 D40 -1.02654 -0.01042 0.00000 -0.01726 -0.01732 -1.04386 D41 1.03808 0.00857 0.00000 0.01093 0.01094 1.04902 D42 -1.07764 0.00051 0.00000 -0.00109 -0.00101 -1.07865 D43 -3.12949 -0.00890 0.00000 -0.01474 -0.01471 3.13898 D44 -3.12936 -0.00858 0.00000 -0.01576 -0.01576 3.13807 D45 -1.07751 -0.00940 0.00000 -0.01875 -0.01875 -1.09627 D46 1.03819 -0.01614 0.00000 -0.02781 -0.02782 1.01037 D47 1.07656 0.00271 0.00000 0.00452 0.00453 1.08109 D48 3.12840 0.00189 0.00000 0.00153 0.00153 3.12993 D49 -1.03909 -0.00485 0.00000 -0.00753 -0.00753 -1.04662 D50 -1.02642 0.00060 0.00000 0.00120 0.00117 -1.02525 D51 1.02542 -0.00022 0.00000 -0.00179 -0.00183 1.02360 D52 3.14112 -0.00696 0.00000 -0.01085 -0.01089 3.13023 D53 0.00090 -0.00027 0.00000 -0.00016 -0.00015 0.00075 D54 2.10841 -0.00137 0.00000 0.00033 0.00028 2.10869 D55 -2.10647 -0.00661 0.00000 -0.00548 -0.00560 -2.11207 D56 -2.10647 0.00084 0.00000 -0.00064 -0.00055 -2.10702 D57 0.00104 -0.00026 0.00000 -0.00015 -0.00012 0.00092 D58 2.06934 -0.00550 0.00000 -0.00596 -0.00599 2.06334 D59 2.10839 0.00696 0.00000 0.00781 0.00797 2.11636 D60 -2.06728 0.00586 0.00000 0.00830 0.00840 -2.05888 D61 0.00102 0.00062 0.00000 0.00249 0.00252 0.00354 D62 2.05025 -0.00535 0.00000 -0.01031 -0.01074 2.03951 D63 -1.15910 -0.00319 0.00000 0.00016 0.00042 -1.15867 D64 -2.15926 -0.00047 0.00000 -0.00289 -0.00315 -2.16240 D65 0.91458 0.00169 0.00000 0.00758 0.00802 0.92260 D66 -0.06140 -0.00045 0.00000 -0.00276 -0.00273 -0.06414 D67 3.01244 0.00171 0.00000 0.00771 0.00843 3.02087 D68 -2.05318 0.00452 0.00000 0.00667 0.00674 -2.04645 D69 1.04813 0.00286 0.00000 0.00473 0.00504 1.05317 D70 0.05840 -0.00052 0.00000 -0.00097 -0.00119 0.05721 D71 -3.12347 -0.00218 0.00000 -0.00292 -0.00289 -3.12636 D72 2.15629 -0.00003 0.00000 -0.00016 -0.00027 2.15602 D73 -1.02558 -0.00169 0.00000 -0.00210 -0.00197 -1.02755 D74 0.00078 0.00010 0.00000 0.00027 0.00027 0.00105 D75 2.10825 0.00350 0.00000 0.00688 0.00688 2.11514 D76 -2.10668 0.00534 0.00000 0.00962 0.00962 -2.09705 D77 -2.10662 -0.00345 0.00000 -0.00669 -0.00668 -2.11330 D78 0.00085 -0.00005 0.00000 -0.00007 -0.00007 0.00078 D79 2.06910 0.00180 0.00000 0.00267 0.00267 2.07178 D80 2.10826 -0.00527 0.00000 -0.00941 -0.00940 2.09886 D81 -2.06745 -0.00186 0.00000 -0.00279 -0.00279 -2.07024 D82 0.00080 -0.00002 0.00000 -0.00005 -0.00005 0.00075 D83 0.10202 -0.00036 0.00000 0.00158 0.00137 0.10339 D84 -2.95525 -0.01027 0.00000 -0.02088 -0.01962 -2.97486 D85 -0.10112 0.00079 0.00000 -0.00005 0.00026 -0.10086 D86 3.09142 -0.00186 0.00000 -0.00377 -0.00335 3.08807 Item Value Threshold Converged? Maximum Force 0.121422 0.000450 NO RMS Force 0.022809 0.000300 NO Maximum Displacement 0.206953 0.001800 NO RMS Displacement 0.036229 0.001200 NO Predicted change in Energy=-7.634956D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327909 -0.910353 0.206891 2 6 0 1.686010 -0.280564 -0.097399 3 6 0 -0.017568 1.490935 0.592037 4 6 0 -0.639889 0.095941 0.599405 5 1 0 -0.057907 -1.502299 -0.642640 6 1 0 -1.537612 0.035582 -0.041786 7 6 0 1.494708 0.727209 -1.238633 8 1 0 2.469780 1.187580 -1.482679 9 6 0 0.483595 1.777534 -0.829507 10 1 0 0.928458 2.789499 -0.859926 11 1 0 -0.762861 2.250109 0.894682 12 1 0 2.416749 -1.056890 -0.392325 13 6 0 1.172247 1.525158 1.554900 14 1 0 1.627261 2.533977 1.548708 15 1 0 0.815910 1.331244 2.582859 16 6 0 2.194738 0.460983 1.141608 17 1 0 3.177443 0.920580 0.922964 18 1 0 2.345249 -0.261515 1.964224 19 6 0 0.983635 0.029657 -2.501572 20 6 0 -0.677093 1.749049 -1.827362 21 8 0 -0.362669 0.607459 -2.776225 22 8 0 1.655968 -0.779872 -3.126292 23 8 0 -1.634780 2.505255 -1.751158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527634 0.000000 3 C 2.456395 2.552589 0.000000 4 C 1.450286 2.457051 1.527529 0.000000 5 H 1.104969 2.197992 3.238132 2.106122 0.000000 6 H 2.106371 3.239564 2.197798 1.104842 2.217121 7 C 2.476403 1.534477 2.494316 2.886761 2.781461 8 H 3.441450 2.165351 3.253210 3.898306 3.785540 9 C 2.884978 2.493502 1.534305 2.476239 3.329482 10 H 3.897135 3.252786 2.165510 3.441600 4.409042 11 H 3.413408 3.658620 1.106074 2.177785 4.115930 12 H 2.178023 1.106184 3.658727 3.414027 2.526849 13 C 2.908908 2.500935 1.530991 2.497892 3.938014 14 H 3.918188 3.261098 2.169935 3.461959 4.892169 15 H 3.302745 3.246348 2.164153 2.753073 4.381365 16 C 2.497860 1.530958 2.501425 2.909012 3.480290 17 H 3.461925 2.169853 3.262348 3.918769 4.334622 18 H 2.752974 2.164543 3.246056 3.301750 3.756386 19 C 2.940981 2.523810 3.564851 3.500898 2.624372 20 C 3.495802 3.563195 2.520931 2.936554 3.515426 21 O 3.417547 3.487374 3.499259 3.425402 3.015981 22 O 3.590386 3.069919 4.667254 4.463051 3.102869 23 O 4.399146 4.639327 3.022381 3.509950 4.447002 6 7 8 9 10 6 H 0.000000 7 C 3.332530 0.000000 8 H 4.411628 1.105561 0.000000 9 C 2.782118 1.514238 2.172466 0.000000 10 H 3.786147 2.171888 2.308601 1.105848 0.000000 11 H 2.526132 3.459317 4.150998 2.179405 2.496027 12 H 4.117443 2.179313 2.495862 3.458637 4.150707 13 C 3.480169 2.923103 3.320307 2.494660 2.736672 14 H 4.334520 3.324342 3.422270 2.745193 2.520939 15 H 3.755871 3.928031 4.391415 3.457434 3.740580 16 C 3.938505 2.495289 2.736873 2.923459 3.321384 17 H 4.893435 2.746178 2.521744 3.326010 3.424834 18 H 4.380519 3.458220 3.741193 3.927901 4.392244 19 C 3.522395 1.530618 2.141858 2.470004 3.211662 20 C 2.620065 2.471332 3.215100 1.530923 2.143890 21 O 3.030624 2.414203 3.167423 2.423830 3.178130 22 O 4.514210 2.420858 2.689725 3.631804 4.290232 23 O 3.005109 3.635633 4.319232 2.422092 2.728604 11 12 13 14 15 11 H 0.000000 12 H 4.764719 0.000000 13 C 2.169351 3.465176 0.000000 14 H 2.494196 4.157550 1.106703 0.000000 15 H 2.487322 4.137341 1.105115 1.781664 0.000000 16 C 3.465449 2.169372 1.532569 2.187480 2.176172 17 H 4.158659 2.493798 2.187618 2.323289 2.915602 18 H 4.136728 2.488183 2.176162 2.915980 2.293135 19 C 4.417601 2.771881 4.327478 4.805272 5.251067 20 C 2.769105 4.416388 3.861332 4.162212 4.674791 21 O 4.041536 4.022213 4.685806 5.135790 5.534681 22 O 5.585674 2.851333 5.240296 5.730448 6.144665 23 O 2.797466 5.563289 4.446348 4.640135 5.115456 16 17 18 19 20 16 C 0.000000 17 H 1.106682 0.000000 18 H 1.105148 1.781606 0.000000 19 C 3.863363 4.163411 4.677831 0.000000 20 C 4.326813 4.807089 5.249099 2.483724 0.000000 21 O 4.680940 5.129760 5.528090 1.490578 1.517376 22 O 4.477160 4.647892 5.163056 1.223782 3.677748 23 O 5.216546 5.728841 6.107349 3.680734 1.222628 21 22 23 21 O 0.000000 22 O 2.474293 0.000000 23 O 2.504128 4.848925 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874454 -0.711166 1.527596 2 6 0 1.025427 -1.290865 0.122313 3 6 0 1.068436 1.260941 0.076031 4 6 0 0.899688 0.738666 1.501548 5 1 0 -0.041485 -1.069484 2.031203 6 1 0 -0.002206 1.146943 1.992029 7 6 0 -0.136816 -0.767787 -0.732204 8 1 0 -0.052718 -1.185005 -1.752558 9 6 0 -0.111330 0.746002 -0.758883 10 1 0 -0.014746 1.122912 -1.794021 11 1 0 1.088575 2.366800 0.067584 12 1 0 1.008106 -2.396449 0.154372 13 6 0 2.371382 0.717815 -0.516657 14 1 0 2.494255 1.091882 -1.550952 15 1 0 3.226224 1.095110 0.073405 16 6 0 2.346069 -0.814279 -0.488099 17 1 0 2.456671 -1.230696 -1.507466 18 1 0 3.187939 -1.197295 0.116804 19 6 0 -1.481792 -1.218970 -0.157518 20 6 0 -1.437700 1.264054 -0.196666 21 8 0 -2.201830 0.025974 0.234254 22 8 0 -1.828705 -2.392295 -0.133009 23 8 0 -1.701655 2.454924 -0.113141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962959 0.9393443 0.6575435 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.6368985110 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_exo_HF_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000242 0.000286 -0.005027 Ang= 0.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.597017184 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0037 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 -0.076079143 0.097104935 -0.031124123 2 6 0.022861019 -0.043345538 0.022771220 3 6 -0.030200028 0.011311767 0.043800789 4 6 0.070218225 -0.055492173 -0.090591891 5 1 0.006723676 -0.020216892 0.032828157 6 1 -0.006072679 -0.006723817 0.038185639 7 6 0.008876791 0.006783837 -0.011978695 8 1 -0.012468526 -0.009586932 0.002490666 9 6 0.005205348 0.014859190 -0.012351900 10 1 -0.008859648 -0.012759598 0.001526219 11 1 0.011879278 -0.009123070 -0.007934081 12 1 -0.009916077 0.013656125 0.000914327 13 6 0.000792162 0.020609781 0.019104834 14 1 -0.006419748 -0.013159085 0.000512719 15 1 0.003207254 0.004125677 -0.015256336 16 6 0.026089186 -0.005951671 0.009086532 17 1 -0.012745309 -0.006588446 0.003023275 18 1 -0.001299598 0.008883904 -0.013380811 19 6 0.009303020 0.013089964 -0.001924354 20 6 0.004566289 -0.003291300 0.007230826 21 8 0.015340629 0.015760890 0.017978799 22 8 -0.064515582 0.040140668 0.017344587 23 8 0.043513458 -0.060088215 -0.032256395 ------------------------------------------------------------------- Cartesian Forces: Max 0.097104935 RMS 0.029341080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079457619 RMS 0.015928455 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.89D-02 DEPred=-7.63D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0396D+00 Trust test= 1.03D+00 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.533 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.78054. Iteration 1 RMS(Cart)= 0.06281443 RMS(Int)= 0.00490659 Iteration 2 RMS(Cart)= 0.00576532 RMS(Int)= 0.00147285 Iteration 3 RMS(Cart)= 0.00001893 RMS(Int)= 0.00147278 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00147278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88681 0.00172 0.00471 0.00000 0.00528 2.89209 R2 2.74064 -0.07946 -0.24449 0.00000 -0.24322 2.49742 R3 2.08809 -0.01676 -0.04998 0.00000 -0.04998 2.03811 R4 2.89974 0.00735 0.02773 0.00000 0.02759 2.92733 R5 2.09038 -0.01638 -0.04989 0.00000 -0.04989 2.04050 R6 2.89309 0.00437 0.01594 0.00000 0.01575 2.90884 R7 2.88661 0.00168 0.00437 0.00000 0.00480 2.89141 R8 2.89942 0.00724 0.02716 0.00000 0.02687 2.92629 R9 2.09018 -0.01644 -0.05028 0.00000 -0.05028 2.03990 R10 2.89315 0.00443 0.01603 0.00000 0.01582 2.90897 R11 2.08785 -0.01686 -0.05039 0.00000 -0.05039 2.03746 R12 2.08921 -0.01554 -0.04798 0.00000 -0.04798 2.04122 R13 2.86149 -0.01048 -0.02930 0.00000 -0.03003 2.83147 R14 2.89245 -0.01090 -0.03157 0.00000 -0.03159 2.86085 R15 2.08975 -0.01528 -0.04699 0.00000 -0.04699 2.04276 R16 2.89302 -0.01100 -0.03054 0.00000 -0.03055 2.86247 R17 2.09137 -0.01464 -0.04416 0.00000 -0.04416 2.04721 R18 2.08836 -0.01595 -0.04947 0.00000 -0.04947 2.03890 R19 2.89614 0.00972 0.03237 0.00000 0.03174 2.92788 R20 2.09133 -0.01465 -0.04422 0.00000 -0.04422 2.04710 R21 2.08843 -0.01594 -0.04937 0.00000 -0.04937 2.03906 R22 2.81678 -0.05821 -0.16170 0.00000 -0.16171 2.65508 R23 2.31261 -0.07085 -0.11648 0.00000 -0.11648 2.19613 R24 2.86743 -0.06420 -0.18110 0.00000 -0.18096 2.68646 R25 2.31043 -0.07326 -0.12036 0.00000 -0.12036 2.19007 A1 1.94026 0.01219 0.04022 0.00000 0.03990 1.98016 A2 1.95857 0.01247 0.08532 0.00000 0.08093 2.03950 A3 1.92494 -0.00078 0.00109 0.00000 -0.00832 1.91661 A4 1.88396 -0.00963 -0.03484 0.00000 -0.03467 1.84929 A5 1.92950 0.00620 0.02110 0.00000 0.02085 1.95035 A6 1.91123 0.00223 0.01358 0.00000 0.01365 1.92488 A7 1.92301 0.00213 0.00951 0.00000 0.00984 1.93286 A8 1.90204 0.00134 -0.00265 0.00000 -0.00268 1.89936 A9 1.91367 -0.00237 -0.00713 0.00000 -0.00759 1.90608 A10 1.88402 -0.00957 -0.03473 0.00000 -0.03468 1.84934 A11 1.92941 0.00618 0.02092 0.00000 0.02072 1.95013 A12 1.91134 0.00226 0.01387 0.00000 0.01395 1.92529 A13 1.92346 0.00222 0.01028 0.00000 0.01067 1.93413 A14 1.90146 0.00114 -0.00378 0.00000 -0.00382 1.89764 A15 1.91371 -0.00235 -0.00699 0.00000 -0.00747 1.90624 A16 1.93958 0.01198 0.03904 0.00000 0.03862 1.97820 A17 1.92542 -0.00063 0.00195 0.00000 -0.00731 1.91811 A18 1.95856 0.01247 0.08524 0.00000 0.08088 2.03944 A19 1.90466 -0.00328 -0.01064 0.00000 -0.01088 1.89378 A20 1.91542 -0.00153 -0.00398 0.00000 -0.00435 1.91107 A21 1.93477 0.01271 0.04283 0.00000 0.04271 1.97748 A22 1.93877 0.00760 0.02577 0.00000 0.02599 1.96477 A23 1.87772 0.00147 0.00362 0.00000 0.00361 1.88133 A24 1.89240 -0.01671 -0.05688 0.00000 -0.05603 1.83638 A25 1.91651 -0.00126 -0.00205 0.00000 -0.00214 1.91437 A26 1.90479 -0.00334 -0.01054 0.00000 -0.01079 1.89400 A27 1.93133 0.01177 0.03686 0.00000 0.03680 1.96813 A28 1.93766 0.00745 0.02369 0.00000 0.02364 1.96131 A29 1.89361 -0.01645 -0.05466 0.00000 -0.05399 1.83962 A30 1.87978 0.00208 0.00735 0.00000 0.00737 1.88715 A31 1.91387 0.00146 0.00573 0.00000 0.00583 1.91969 A32 1.90762 -0.00008 -0.00547 0.00000 -0.00560 1.90202 A33 1.91068 -0.00467 -0.01243 0.00000 -0.01259 1.89809 A34 1.87311 -0.00100 -0.00453 0.00000 -0.00451 1.86860 A35 1.93601 0.00636 0.02078 0.00000 0.02090 1.95690 A36 1.92211 -0.00202 -0.00401 0.00000 -0.00423 1.91787 A37 1.91015 -0.00480 -0.01338 0.00000 -0.01351 1.89664 A38 1.91382 0.00146 0.00558 0.00000 0.00566 1.91948 A39 1.90816 0.00003 -0.00450 0.00000 -0.00464 1.90352 A40 1.93622 0.00641 0.02111 0.00000 0.02125 1.95747 A41 1.92206 -0.00203 -0.00405 0.00000 -0.00430 1.91776 A42 1.87300 -0.00102 -0.00464 0.00000 -0.00462 1.86838 A43 1.85142 0.01844 0.07692 0.00000 0.07618 1.92761 A44 2.14032 0.02789 0.07472 0.00000 0.07487 2.21520 A45 2.28972 -0.04607 -0.14976 0.00000 -0.14985 2.13987 A46 1.83847 0.01944 0.07843 0.00000 0.07825 1.91671 A47 2.14330 0.02993 0.08002 0.00000 0.08019 2.22348 A48 2.30046 -0.04933 -0.15838 0.00000 -0.15833 2.14213 A49 1.94290 -0.00456 -0.04389 0.00000 -0.04435 1.89855 D1 -1.04033 -0.00064 -0.00201 0.00000 -0.00387 -1.04420 D2 3.13842 -0.00091 -0.00468 0.00000 -0.00621 3.13221 D3 1.02811 -0.00335 -0.01771 0.00000 -0.01957 1.00854 D4 1.12470 0.01681 0.08594 0.00000 0.08840 1.21311 D5 -0.97973 0.01654 0.08327 0.00000 0.08607 -0.89366 D6 -3.09004 0.01410 0.07024 0.00000 0.07271 -3.01733 D7 0.00101 0.00001 0.00018 0.00000 0.00018 0.00119 D8 2.18488 0.02437 0.13622 0.00000 0.13405 2.31893 D9 -2.18299 -0.02439 -0.13620 0.00000 -0.13400 -2.31699 D10 0.00087 -0.00003 -0.00016 0.00000 -0.00012 0.00075 D11 -3.13090 -0.00157 -0.00255 0.00000 -0.00213 -3.13304 D12 1.02401 -0.00790 -0.02512 0.00000 -0.02453 0.99949 D13 -1.06591 0.00582 0.02078 0.00000 0.02150 -1.04441 D14 -1.02241 0.00128 0.00737 0.00000 0.00745 -1.01496 D15 3.13250 -0.00505 -0.01520 0.00000 -0.01495 3.11756 D16 1.04259 0.00867 0.03070 0.00000 0.03108 1.07366 D17 1.07797 0.00051 0.00279 0.00000 0.00245 1.08042 D18 -1.05030 -0.00582 -0.01977 0.00000 -0.01994 -1.07024 D19 -3.14022 0.00791 0.02613 0.00000 0.02609 -3.11413 D20 -1.01134 0.01337 0.04936 0.00000 0.04930 -0.96204 D21 -3.13894 0.00757 0.02818 0.00000 0.02807 -3.11087 D22 1.09524 0.00794 0.03318 0.00000 0.03310 1.12834 D23 1.04584 0.00381 0.01361 0.00000 0.01371 1.05955 D24 -1.08176 -0.00199 -0.00757 0.00000 -0.00752 -1.08928 D25 -3.13076 -0.00163 -0.00257 0.00000 -0.00249 -3.13325 D26 -3.13122 0.00580 0.01926 0.00000 0.01948 -3.11174 D27 1.02437 0.00000 -0.00191 0.00000 -0.00175 1.02261 D28 -1.02464 0.00036 0.00308 0.00000 0.00328 -1.02136 D29 1.03871 0.00051 0.00107 0.00000 0.00286 1.04158 D30 -1.12644 -0.01697 -0.08705 0.00000 -0.08949 -1.21593 D31 -3.13950 0.00092 0.00464 0.00000 0.00612 -3.13338 D32 0.97853 -0.01656 -0.08348 0.00000 -0.08623 0.89230 D33 -1.02913 0.00341 0.01791 0.00000 0.01976 -1.00937 D34 3.08890 -0.01407 -0.07021 0.00000 -0.07259 3.01631 D35 -1.02513 0.00802 0.02505 0.00000 0.02436 -1.00077 D36 3.13039 0.00175 0.00377 0.00000 0.00342 3.13380 D37 1.06483 -0.00578 -0.02062 0.00000 -0.02124 1.04359 D38 -3.13382 0.00510 0.01484 0.00000 0.01449 -3.11933 D39 1.02169 -0.00118 -0.00644 0.00000 -0.00645 1.01524 D40 -1.04386 -0.00870 -0.03084 0.00000 -0.03111 -1.07497 D41 1.04902 0.00591 0.01948 0.00000 0.01956 1.06858 D42 -1.07865 -0.00037 -0.00180 0.00000 -0.00138 -1.08003 D43 3.13898 -0.00789 -0.02620 0.00000 -0.02604 3.11294 D44 3.13807 -0.00755 -0.02806 0.00000 -0.02801 3.11006 D45 -1.09627 -0.00796 -0.03339 0.00000 -0.03337 -1.12964 D46 1.01037 -0.01337 -0.04953 0.00000 -0.04951 0.96085 D47 1.08109 0.00204 0.00806 0.00000 0.00809 1.08918 D48 3.12993 0.00163 0.00273 0.00000 0.00272 3.13265 D49 -1.04662 -0.00379 -0.01341 0.00000 -0.01342 -1.06003 D50 -1.02525 0.00005 0.00208 0.00000 0.00193 -1.02332 D51 1.02360 -0.00037 -0.00325 0.00000 -0.00344 1.02016 D52 3.13023 -0.00578 -0.01939 0.00000 -0.01958 3.11066 D53 0.00075 -0.00014 -0.00026 0.00000 -0.00022 0.00053 D54 2.10869 -0.00033 0.00050 0.00000 0.00021 2.10891 D55 -2.11207 -0.00355 -0.00996 0.00000 -0.01074 -2.12281 D56 -2.10702 0.00006 -0.00097 0.00000 -0.00055 -2.10757 D57 0.00092 -0.00012 -0.00021 0.00000 -0.00011 0.00081 D58 2.06334 -0.00334 -0.01067 0.00000 -0.01107 2.05227 D59 2.11636 0.00410 0.01419 0.00000 0.01495 2.13131 D60 -2.05888 0.00391 0.01496 0.00000 0.01539 -2.04349 D61 0.00354 0.00069 0.00449 0.00000 0.00443 0.00797 D62 2.03951 -0.00465 -0.01913 0.00000 -0.02110 2.01840 D63 -1.15867 -0.00217 0.00075 0.00000 0.00139 -1.15728 D64 -2.16240 -0.00040 -0.00560 0.00000 -0.00664 -2.16905 D65 0.92260 0.00208 0.01428 0.00000 0.01586 0.93846 D66 -0.06414 0.00014 -0.00487 0.00000 -0.00464 -0.06878 D67 3.02087 0.00262 0.01501 0.00000 0.01785 3.03872 D68 -2.04645 0.00358 0.01199 0.00000 0.01244 -2.03401 D69 1.05317 0.00294 0.00897 0.00000 0.01042 1.06359 D70 0.05721 -0.00124 -0.00212 0.00000 -0.00311 0.05409 D71 -3.12636 -0.00187 -0.00514 0.00000 -0.00513 -3.13149 D72 2.15602 -0.00043 -0.00049 0.00000 -0.00100 2.15501 D73 -1.02755 -0.00106 -0.00351 0.00000 -0.00302 -1.03057 D74 0.00105 0.00005 0.00049 0.00000 0.00050 0.00155 D75 2.11514 0.00283 0.01226 0.00000 0.01224 2.12738 D76 -2.09705 0.00429 0.01714 0.00000 0.01712 -2.07994 D77 -2.11330 -0.00280 -0.01189 0.00000 -0.01186 -2.12516 D78 0.00078 -0.00001 -0.00012 0.00000 -0.00012 0.00066 D79 2.07178 0.00145 0.00476 0.00000 0.00475 2.07653 D80 2.09886 -0.00425 -0.01673 0.00000 -0.01670 2.08216 D81 -2.07024 -0.00147 -0.00496 0.00000 -0.00496 -2.07520 D82 0.00075 -0.00001 -0.00008 0.00000 -0.00008 0.00067 D83 0.10339 -0.00070 0.00244 0.00000 0.00139 0.10478 D84 -2.97486 -0.00717 -0.03493 0.00000 -0.02960 -3.00446 D85 -0.10086 0.00118 0.00046 0.00000 0.00190 -0.09896 D86 3.08807 -0.00111 -0.00597 0.00000 -0.00389 3.08419 Item Value Threshold Converged? Maximum Force 0.079458 0.000450 NO RMS Force 0.015928 0.000300 NO Maximum Displacement 0.362647 0.001800 NO RMS Displacement 0.064341 0.001200 NO Predicted change in Energy=-7.787663D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293384 -0.848042 0.200670 2 6 0 1.685093 -0.276879 -0.080636 3 6 0 -0.008512 1.483510 0.604210 4 6 0 -0.588955 0.068556 0.558296 5 1 0 -0.131775 -1.489643 -0.554843 6 1 0 -1.502891 -0.065093 0.002126 7 6 0 1.502224 0.742332 -1.232767 8 1 0 2.466512 1.166438 -1.471613 9 6 0 0.501493 1.781169 -0.827302 10 1 0 0.915300 2.779676 -0.843643 11 1 0 -0.748083 2.209332 0.906640 12 1 0 2.385431 -1.049446 -0.361001 13 6 0 1.184273 1.540485 1.575628 14 1 0 1.610955 2.536246 1.580189 15 1 0 0.831853 1.342493 2.575981 16 6 0 2.218187 0.464581 1.158505 17 1 0 3.189697 0.893087 0.943913 18 1 0 2.355007 -0.243493 1.961129 19 6 0 0.943099 0.123795 -2.496365 20 6 0 -0.597075 1.709248 -1.867714 21 8 0 -0.323066 0.659378 -2.786234 22 8 0 1.464064 -0.657763 -3.180719 23 8 0 -1.556936 2.356292 -1.923674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530430 0.000000 3 C 2.385397 2.536983 0.000000 4 C 1.321579 2.387228 1.530071 0.000000 5 H 1.078523 2.235325 3.193468 1.968775 0.000000 6 H 1.969526 3.196083 2.234691 1.078177 2.054146 7 C 2.458724 1.549076 2.491216 2.834592 2.848025 8 H 3.402520 2.151417 3.245817 3.829067 3.827052 9 C 2.830686 2.488771 1.548527 2.458048 3.342674 10 H 3.825925 3.243036 2.151687 3.402703 4.405321 11 H 3.306143 3.616118 1.079466 2.174762 4.024697 12 H 2.175476 1.079785 3.616415 3.307870 2.562747 13 C 2.896421 2.509351 1.539362 2.519102 3.930975 14 H 3.884903 3.267646 2.164131 3.460255 4.878857 15 H 3.275743 3.226143 2.148017 2.777168 4.330315 16 C 2.518987 1.539293 2.510707 2.897781 3.503837 17 H 3.460140 2.163875 3.269945 3.886742 4.353831 18 H 2.777586 2.149117 3.226452 3.276008 3.750612 19 C 2.939489 2.558680 3.516811 3.417777 2.743728 20 C 3.407472 3.513779 2.551034 2.928730 3.488988 21 O 3.402047 3.497076 3.503320 3.406707 3.103867 22 O 3.583362 3.131204 4.591211 4.326969 3.183386 23 O 4.266647 4.565208 3.090237 3.511538 4.323886 6 7 8 9 10 6 H 0.000000 7 C 3.347778 0.000000 8 H 4.409619 1.080168 0.000000 9 C 2.848542 1.498348 2.157390 0.000000 10 H 3.828274 2.155613 2.324466 1.080981 0.000000 11 H 2.561424 3.434100 4.132474 2.179753 2.481054 12 H 4.027388 2.179564 2.479954 3.432060 4.129939 13 C 3.503518 2.936873 3.327120 2.509620 2.731449 14 H 4.353537 3.338065 3.452803 2.756277 2.533408 15 H 3.749274 3.913586 4.368767 3.447305 3.710294 16 C 3.932453 2.511560 2.733458 2.936643 3.326526 17 H 4.881132 2.758302 2.536234 3.339511 3.453615 18 H 4.330461 3.449647 3.712689 3.912815 4.367957 19 C 3.501572 1.513899 2.111400 2.393256 3.128253 20 C 2.732232 2.396903 3.136416 1.514755 2.117030 21 O 3.113166 2.398297 3.125234 2.403274 3.130954 22 O 4.391421 2.399216 2.693261 3.523280 4.192738 23 O 3.094307 3.527135 4.219982 2.402067 2.730874 11 12 13 14 15 11 H 0.000000 12 H 4.695259 0.000000 13 C 2.151489 3.449790 0.000000 14 H 2.474996 4.150327 1.083336 0.000000 15 H 2.456483 4.094000 1.078938 1.738863 0.000000 16 C 3.450558 2.151545 1.549367 2.199623 2.168383 17 H 4.152108 2.474485 2.199980 2.365849 2.902591 18 H 4.093589 2.458205 2.168365 2.902701 2.283285 19 C 4.334744 2.831360 4.318137 4.783748 5.217882 20 C 2.823106 4.333119 3.880501 4.177004 4.682176 21 O 4.027446 4.017187 4.698326 5.131153 5.527553 22 O 5.460800 2.992180 5.247229 5.734938 6.127014 23 O 2.947290 5.439048 4.519389 4.727047 5.194324 16 17 18 19 20 16 C 0.000000 17 H 1.083281 0.000000 18 H 1.079025 1.738749 0.000000 19 C 3.885880 4.180255 4.690164 0.000000 20 C 4.316584 4.786545 5.214214 2.298042 0.000000 21 O 4.696476 5.129145 5.524917 1.405008 1.421614 22 O 4.545022 4.732392 5.234883 1.162144 3.402208 23 O 5.227805 5.735377 6.095398 3.400321 1.158934 21 22 23 21 O 0.000000 22 O 2.254842 0.000000 23 O 2.268470 4.448722 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880478 -0.637993 1.512984 2 6 0 1.068625 -1.274676 0.134053 3 6 0 1.089571 1.261759 0.085628 4 6 0 0.892190 0.683304 1.488321 5 1 0 0.045066 -0.985291 2.100080 6 1 0 0.064421 1.068408 2.061869 7 6 0 -0.107136 -0.763164 -0.735188 8 1 0 -0.018946 -1.196714 -1.720592 9 6 0 -0.093970 0.734874 -0.762641 10 1 0 0.000875 1.127235 -1.765426 11 1 0 1.103150 2.341083 0.096613 12 1 0 1.063943 -2.353135 0.187343 13 6 0 2.404399 0.744627 -0.525467 14 1 0 2.523336 1.131892 -1.530204 15 1 0 3.232513 1.116916 0.057401 16 6 0 2.392554 -0.804391 -0.494809 17 1 0 2.505872 -1.233422 -1.483035 18 1 0 3.214763 -1.165841 0.103205 19 6 0 -1.466483 -1.138559 -0.184603 20 6 0 -1.441478 1.159132 -0.216098 21 8 0 -2.182284 0.013251 0.182837 22 8 0 -1.911536 -2.208202 -0.093125 23 8 0 -1.837117 2.239877 -0.079755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3178979 0.9109717 0.6757211 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.3141102508 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.62D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_exo_HF_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000482 0.000315 -0.004199 Ang= 0.49 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.658455284 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003316777 0.023841983 -0.039904181 2 6 0.007306692 -0.029938976 0.014155003 3 6 -0.021393875 0.000563301 0.026068751 4 6 0.008501618 0.018792294 -0.041711268 5 1 0.014188486 -0.030534490 0.016249905 6 1 -0.020865122 0.005872736 0.030403990 7 6 0.008806068 -0.002047996 0.000200005 8 1 0.001742929 -0.000402463 -0.001387588 9 6 0.000305492 0.011133457 0.002382734 10 1 -0.000886237 0.001934930 -0.000301349 11 1 -0.001187216 0.002152834 -0.003871705 12 1 0.000333068 0.000486630 -0.004407112 13 6 0.000731161 0.002048225 -0.000725375 14 1 0.001327540 -0.000005856 -0.001916358 15 1 -0.002417799 -0.000188729 0.001346104 16 6 0.001488847 0.001143101 -0.001308435 17 1 -0.000555617 0.002035933 -0.001142333 18 1 -0.000027039 -0.002792308 0.000216892 19 6 -0.024234125 0.032173828 0.023910829 20 6 0.039221248 -0.042444645 0.001164292 21 8 0.015676553 0.015738397 0.024162530 22 8 0.020510542 -0.041619206 -0.034991608 23 8 -0.051889991 0.032057020 -0.008593724 ------------------------------------------------------------------- Cartesian Forces: Max 0.051889991 RMS 0.018454793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061289355 RMS 0.009004517 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00258 0.00419 0.00671 Eigenvalues --- 0.00741 0.01538 0.02142 0.02263 0.02911 Eigenvalues --- 0.03079 0.03704 0.04303 0.04510 0.04608 Eigenvalues --- 0.04852 0.04986 0.05106 0.05187 0.05498 Eigenvalues --- 0.05571 0.06329 0.07425 0.07733 0.07746 Eigenvalues --- 0.07775 0.07986 0.08724 0.09500 0.09825 Eigenvalues --- 0.10322 0.11896 0.12737 0.16375 0.19194 Eigenvalues --- 0.21952 0.23741 0.24974 0.25239 0.25373 Eigenvalues --- 0.25519 0.27226 0.27320 0.27451 0.27738 Eigenvalues --- 0.28094 0.28431 0.29698 0.29747 0.29855 Eigenvalues --- 0.31083 0.31461 0.31493 0.31580 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31583 Eigenvalues --- 0.36582 0.80206 0.90263 RFO step: Lambda=-5.27786913D-02 EMin= 2.36854717D-03 Quartic linear search produced a step of -0.03629. Iteration 1 RMS(Cart)= 0.04102755 RMS(Int)= 0.00958689 Iteration 2 RMS(Cart)= 0.00855214 RMS(Int)= 0.00244810 Iteration 3 RMS(Cart)= 0.00016090 RMS(Int)= 0.00244152 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00244152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89209 -0.00580 -0.00019 -0.01784 -0.01696 2.87513 R2 2.49742 0.03049 0.00883 0.04030 0.05173 2.54915 R3 2.03811 0.00119 0.00181 -0.00234 -0.00052 2.03759 R4 2.92733 0.00248 -0.00100 0.01203 0.01057 2.93790 R5 2.04050 0.00101 0.00181 -0.00263 -0.00082 2.03968 R6 2.90884 0.00086 -0.00057 0.00322 0.00227 2.91111 R7 2.89141 -0.00553 -0.00017 -0.01660 -0.01570 2.87571 R8 2.92629 0.00238 -0.00098 0.01193 0.01043 2.93672 R9 2.03990 0.00118 0.00182 -0.00225 -0.00043 2.03947 R10 2.90897 0.00080 -0.00057 0.00263 0.00166 2.91063 R11 2.03746 0.00128 0.00183 -0.00216 -0.00033 2.03713 R12 2.04122 0.00170 0.00174 -0.00070 0.00104 2.04226 R13 2.83147 0.02362 0.00109 0.07194 0.07115 2.90262 R14 2.86085 -0.00019 0.00115 -0.00268 -0.00154 2.85932 R15 2.04276 0.00145 0.00171 -0.00123 0.00048 2.04324 R16 2.86247 -0.00050 0.00111 -0.00322 -0.00232 2.86015 R17 2.04721 0.00051 0.00160 -0.00328 -0.00168 2.04553 R18 2.03890 0.00207 0.00180 0.00005 0.00184 2.04074 R19 2.92788 0.00621 -0.00115 0.01680 0.01449 2.94237 R20 2.04710 0.00053 0.00160 -0.00323 -0.00162 2.04548 R21 2.03906 0.00199 0.00179 -0.00015 0.00164 2.04070 R22 2.65508 -0.00665 0.00587 -0.04272 -0.03646 2.61862 R23 2.19613 0.05779 0.00423 0.05069 0.05492 2.25105 R24 2.68646 -0.01384 0.00657 -0.06895 -0.06207 2.62439 R25 2.19007 0.06129 0.00437 0.05398 0.05835 2.24841 A1 1.98016 0.00036 -0.00145 0.01875 0.01630 1.99646 A2 2.03950 0.00033 -0.00294 0.06374 0.04552 2.08502 A3 1.91661 0.01339 0.00030 0.12615 0.11321 2.02982 A4 1.84929 -0.00216 0.00126 -0.02839 -0.02668 1.82261 A5 1.95035 0.00054 -0.00076 0.01882 0.01748 1.96782 A6 1.92488 0.00231 -0.00050 0.00870 0.00781 1.93269 A7 1.93286 0.00322 -0.00036 0.02388 0.02333 1.95618 A8 1.89936 -0.00578 0.00010 -0.03246 -0.03229 1.86707 A9 1.90608 0.00160 0.00028 0.00737 0.00749 1.91357 A10 1.84934 -0.00242 0.00126 -0.03024 -0.02853 1.82081 A11 1.95013 0.00067 -0.00075 0.01889 0.01755 1.96768 A12 1.92529 0.00232 -0.00051 0.00870 0.00781 1.93309 A13 1.93413 0.00325 -0.00039 0.02385 0.02331 1.95744 A14 1.89764 -0.00562 0.00014 -0.03119 -0.03102 1.86662 A15 1.90624 0.00153 0.00027 0.00786 0.00797 1.91421 A16 1.97820 0.00068 -0.00140 0.02034 0.01793 1.99613 A17 1.91811 0.01316 0.00027 0.12506 0.11206 2.03017 A18 2.03944 0.00033 -0.00294 0.06328 0.04502 2.08447 A19 1.89378 0.00012 0.00039 0.00111 0.00138 1.89516 A20 1.91107 0.00052 0.00016 0.00854 0.00853 1.91960 A21 1.97748 -0.00115 -0.00155 -0.01097 -0.01220 1.96528 A22 1.96477 0.00012 -0.00094 0.00905 0.00797 1.97273 A23 1.88133 0.00117 -0.00013 0.00421 0.00414 1.88546 A24 1.83638 -0.00081 0.00203 -0.01224 -0.01028 1.82610 A25 1.91437 0.00075 0.00008 0.00974 0.00977 1.92415 A26 1.89400 0.00006 0.00039 0.00210 0.00238 1.89638 A27 1.96813 -0.00178 -0.00134 -0.01816 -0.01920 1.94893 A28 1.96131 -0.00003 -0.00086 0.00698 0.00588 1.96719 A29 1.83962 -0.00083 0.00196 -0.01163 -0.00987 1.82975 A30 1.88715 0.00179 -0.00027 0.01048 0.01037 1.89752 A31 1.91969 -0.00101 -0.00021 -0.00378 -0.00393 1.91576 A32 1.90202 -0.00224 0.00020 -0.01436 -0.01410 1.88792 A33 1.89809 0.00380 0.00046 0.01935 0.01961 1.91770 A34 1.86860 0.00134 0.00016 0.00530 0.00538 1.87398 A35 1.95690 -0.00050 -0.00076 -0.00453 -0.00518 1.95172 A36 1.91787 -0.00155 0.00015 -0.00287 -0.00263 1.91525 A37 1.89664 0.00419 0.00049 0.02119 0.02152 1.91816 A38 1.91948 -0.00108 -0.00021 -0.00415 -0.00433 1.91515 A39 1.90352 -0.00244 0.00017 -0.01515 -0.01491 1.88861 A40 1.95747 -0.00067 -0.00077 -0.00542 -0.00606 1.95141 A41 1.91776 -0.00162 0.00016 -0.00297 -0.00275 1.91501 A42 1.86838 0.00144 0.00017 0.00556 0.00564 1.87402 A43 1.92761 -0.01171 -0.00276 -0.02176 -0.02463 1.90297 A44 2.21520 0.01122 -0.00272 0.04134 0.03847 2.25366 A45 2.13987 0.00052 0.00544 -0.01861 -0.01332 2.12654 A46 1.91671 -0.00945 -0.00284 -0.01429 -0.01742 1.89929 A47 2.22348 0.01132 -0.00291 0.04221 0.03934 2.26282 A48 2.14213 -0.00181 0.00575 -0.02700 -0.02124 2.12089 A49 1.89855 0.02290 0.00161 0.06142 0.06354 1.96208 D1 -1.04420 -0.00046 0.00014 0.00272 0.00218 -1.04203 D2 3.13221 -0.00332 0.00023 -0.01909 -0.01901 3.11320 D3 1.00854 -0.00734 0.00071 -0.04734 -0.04661 0.96193 D4 1.21311 0.02013 -0.00321 0.27135 0.26817 1.48128 D5 -0.89366 0.01727 -0.00312 0.24954 0.24698 -0.64668 D6 -3.01733 0.01326 -0.00264 0.22129 0.21938 -2.79795 D7 0.00119 -0.00005 -0.00001 0.00038 0.00039 0.00158 D8 2.31893 0.01318 -0.00486 0.22313 0.22527 2.54420 D9 -2.31699 -0.01323 0.00486 -0.22295 -0.22506 -2.54206 D10 0.00075 -0.00001 0.00000 -0.00020 -0.00019 0.00056 D11 -3.13304 0.00100 0.00008 0.00553 0.00655 -3.12648 D12 0.99949 0.00045 0.00089 -0.01176 -0.00972 0.98977 D13 -1.04441 0.00183 -0.00078 0.00467 0.00503 -1.03938 D14 -1.01496 0.00214 -0.00027 0.02425 0.02408 -0.99089 D15 3.11756 0.00159 0.00054 0.00697 0.00780 3.12536 D16 1.07366 0.00297 -0.00113 0.02339 0.02255 1.09622 D17 1.08042 0.00241 -0.00009 0.02736 0.02662 1.10704 D18 -1.07024 0.00187 0.00072 0.01008 0.01035 -1.05989 D19 -3.11413 0.00324 -0.00095 0.02650 0.02509 -3.08904 D20 -0.96204 0.00491 -0.00179 0.04396 0.04180 -0.92024 D21 -3.11087 0.00368 -0.00102 0.03948 0.03799 -3.07288 D22 1.12834 0.00399 -0.00120 0.04401 0.04225 1.17059 D23 1.05955 0.00027 -0.00050 -0.00404 -0.00388 1.05567 D24 -1.08928 -0.00095 0.00027 -0.00852 -0.00769 -1.09697 D25 -3.13325 -0.00064 0.00009 -0.00399 -0.00343 -3.13668 D26 -3.11174 0.00164 -0.00071 0.00974 0.00921 -3.10253 D27 1.02261 0.00042 0.00006 0.00525 0.00540 1.02801 D28 -1.02136 0.00073 -0.00012 0.00978 0.00966 -1.01170 D29 1.04158 0.00041 -0.00010 -0.00353 -0.00296 1.03862 D30 -1.21593 -0.02013 0.00325 -0.27125 -0.26804 -1.48397 D31 -3.13338 0.00322 -0.00022 0.01711 0.01705 -3.11633 D32 0.89230 -0.01732 0.00313 -0.25060 -0.24803 0.64426 D33 -1.00937 0.00724 -0.00072 0.04605 0.04534 -0.96403 D34 3.01631 -0.01330 0.00263 -0.22167 -0.21974 2.79657 D35 -1.00077 -0.00035 -0.00088 0.01013 0.00810 -0.99267 D36 3.13380 -0.00082 -0.00012 -0.00603 -0.00708 3.12672 D37 1.04359 -0.00199 0.00077 -0.00921 -0.00964 1.03395 D38 -3.11933 -0.00150 -0.00053 -0.00752 -0.00830 -3.12763 D39 1.01524 -0.00197 0.00023 -0.02367 -0.02348 0.99176 D40 -1.07497 -0.00314 0.00113 -0.02685 -0.02604 -1.10102 D41 1.06858 -0.00180 -0.00071 -0.01197 -0.01220 1.05639 D42 -1.08003 -0.00227 0.00005 -0.02812 -0.02738 -1.10741 D43 3.11294 -0.00344 0.00095 -0.03130 -0.02994 3.08300 D44 3.11006 -0.00380 0.00102 -0.04020 -0.03872 3.07135 D45 -1.12964 -0.00406 0.00121 -0.04434 -0.04259 -1.17223 D46 0.96085 -0.00501 0.00180 -0.04483 -0.04265 0.91821 D47 1.08918 0.00105 -0.00029 0.00926 0.00844 1.09761 D48 3.13265 0.00078 -0.00010 0.00511 0.00457 3.13722 D49 -1.06003 -0.00016 0.00049 0.00463 0.00451 -1.05553 D50 -1.02332 -0.00040 -0.00007 -0.00553 -0.00567 -1.02899 D51 1.02016 -0.00067 0.00012 -0.00968 -0.00954 1.01062 D52 3.11066 -0.00162 0.00071 -0.01017 -0.00960 3.10105 D53 0.00053 0.00010 0.00001 0.00203 0.00205 0.00258 D54 2.10891 0.00067 -0.00001 0.01606 0.01596 2.12487 D55 -2.12281 0.00231 0.00039 0.02526 0.02548 -2.09733 D56 -2.10757 -0.00049 0.00002 -0.01128 -0.01111 -2.11868 D57 0.00081 0.00008 0.00000 0.00275 0.00279 0.00360 D58 2.05227 0.00172 0.00040 0.01195 0.01232 2.06459 D59 2.13131 -0.00147 -0.00054 -0.01360 -0.01392 2.11739 D60 -2.04349 -0.00089 -0.00056 0.00042 -0.00002 -2.04351 D61 0.00797 0.00074 -0.00016 0.00963 0.00950 0.01747 D62 2.01840 0.00021 0.00077 -0.00146 -0.00077 2.01763 D63 -1.15728 0.00141 -0.00005 0.02968 0.02987 -1.12741 D64 -2.16905 0.00044 0.00024 -0.00400 -0.00379 -2.17284 D65 0.93846 0.00164 -0.00058 0.02714 0.02685 0.96531 D66 -0.06878 0.00074 0.00017 0.00215 0.00208 -0.06670 D67 3.03872 0.00194 -0.00065 0.03330 0.03272 3.07144 D68 -2.03401 -0.00107 -0.00045 -0.01203 -0.01260 -2.04661 D69 1.06359 0.00052 -0.00038 0.01070 0.01045 1.07404 D70 0.05409 -0.00167 0.00011 -0.01769 -0.01733 0.03676 D71 -3.13149 -0.00008 0.00019 0.00503 0.00572 -3.12578 D72 2.15501 -0.00124 0.00004 -0.01045 -0.01054 2.14447 D73 -1.03057 0.00035 0.00011 0.01227 0.01251 -1.01807 D74 0.00155 -0.00004 -0.00002 0.00014 0.00015 0.00170 D75 2.12738 0.00105 -0.00044 0.00598 0.00557 2.13294 D76 -2.07994 0.00136 -0.00062 0.00752 0.00696 -2.07298 D77 -2.12516 -0.00105 0.00043 -0.00548 -0.00505 -2.13021 D78 0.00066 0.00004 0.00000 0.00036 0.00037 0.00103 D79 2.07653 0.00034 -0.00017 0.00190 0.00176 2.07829 D80 2.08216 -0.00138 0.00061 -0.00733 -0.00675 2.07541 D81 -2.07520 -0.00029 0.00018 -0.00149 -0.00133 -2.07654 D82 0.00067 0.00001 0.00000 0.00005 0.00005 0.00072 D83 0.10478 -0.00015 -0.00005 -0.00867 -0.00870 0.09609 D84 -3.00446 -0.00155 0.00107 -0.03962 -0.03790 -3.04235 D85 -0.09896 0.00054 -0.00007 0.01488 0.01495 -0.08401 D86 3.08419 -0.00137 0.00014 -0.00865 -0.00768 3.07651 Item Value Threshold Converged? Maximum Force 0.061289 0.000450 NO RMS Force 0.009005 0.000300 NO Maximum Displacement 0.287310 0.001800 NO RMS Displacement 0.046471 0.001200 NO Predicted change in Energy=-4.172184D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300010 -0.837713 0.136564 2 6 0 1.704250 -0.301022 -0.097736 3 6 0 -0.034216 1.506839 0.606524 4 6 0 -0.600109 0.098056 0.502337 5 1 0 -0.070092 -1.641681 -0.479289 6 1 0 -1.607779 -0.043027 0.146274 7 6 0 1.534111 0.746165 -1.234152 8 1 0 2.503841 1.162684 -1.466717 9 6 0 0.507240 1.810045 -0.818237 10 1 0 0.916184 2.810922 -0.827051 11 1 0 -0.769984 2.229498 0.924593 12 1 0 2.408369 -1.075355 -0.361606 13 6 0 1.173091 1.540865 1.562341 14 1 0 1.606034 2.532931 1.570029 15 1 0 0.817552 1.336495 2.561358 16 6 0 2.211478 0.459353 1.142292 17 1 0 3.181307 0.892538 0.933914 18 1 0 2.341615 -0.251878 1.944404 19 6 0 0.967567 0.142851 -2.500827 20 6 0 -0.585650 1.722643 -1.861654 21 8 0 -0.275025 0.702631 -2.751468 22 8 0 1.444707 -0.676553 -3.221857 23 8 0 -1.585225 2.358974 -1.969264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521454 0.000000 3 C 2.414435 2.605112 0.000000 4 C 1.348951 2.414419 1.521762 0.000000 5 H 1.078245 2.256377 3.330683 2.066686 0.000000 6 H 2.066708 3.331012 2.256106 1.078000 2.304670 7 C 2.431159 1.554667 2.535027 2.826718 2.974070 8 H 3.380675 2.157751 3.295224 3.826893 3.932506 9 C 2.822271 2.531514 1.554044 2.429207 3.516050 10 H 3.823710 3.291982 2.158478 3.380246 4.573767 11 H 3.342703 3.683819 1.079240 2.179496 4.176931 12 H 2.179409 1.079352 3.683914 3.342788 2.545062 13 C 2.907361 2.535850 1.540238 2.519830 3.980245 14 H 3.888671 3.289738 2.161394 3.454801 4.943327 15 H 3.297675 3.246302 2.139135 2.789814 4.347755 16 C 2.519440 1.540494 2.535235 2.906045 3.499918 17 H 3.454187 2.161154 3.290005 3.888002 4.357866 18 H 2.789201 2.139857 3.244623 3.294807 3.690822 19 C 2.891880 2.552366 3.538313 3.388010 2.889274 20 C 3.366406 3.528494 2.538219 2.868440 3.673610 21 O 3.323259 3.459356 3.461336 3.325423 3.271176 22 O 3.551801 3.157296 4.648754 4.318670 3.278378 23 O 4.267017 4.625888 3.125132 3.491564 4.529999 6 7 8 9 10 6 H 0.000000 7 C 3.521345 0.000000 8 H 4.578307 1.080717 0.000000 9 C 2.972787 1.535998 2.196820 0.000000 10 H 3.932273 2.193351 2.376240 1.081234 0.000000 11 H 2.544022 3.488454 4.192181 2.201068 2.499894 12 H 4.177689 2.200818 2.497839 3.485447 4.188843 13 C 3.499600 2.929549 3.330031 2.486558 2.718132 14 H 4.357893 3.325829 3.450429 2.726487 2.509814 15 H 3.690250 3.907409 4.370259 3.426691 3.696617 16 C 3.978839 2.487684 2.717918 2.927879 3.329561 17 H 4.942772 2.726754 2.508977 3.326032 3.451373 18 H 4.344491 3.428028 3.696356 3.904952 4.369618 19 C 3.697851 1.513085 2.114138 2.412995 3.150042 20 C 2.862536 2.416744 3.164566 1.513527 2.123737 21 O 3.275537 2.361592 3.095857 2.361289 3.093097 22 O 4.589480 2.446036 2.754101 3.583211 4.263439 23 O 3.200878 3.587729 4.290003 2.450427 2.786746 11 12 13 14 15 11 H 0.000000 12 H 4.762173 0.000000 13 C 2.157888 3.474491 0.000000 14 H 2.480750 4.170693 1.082448 0.000000 15 H 2.448821 4.109919 1.079912 1.742382 0.000000 16 C 3.474179 2.157731 1.557034 2.202100 2.173973 17 H 4.171360 2.479598 2.201857 2.361570 2.903964 18 H 4.108441 2.449542 2.173786 2.904547 2.286117 19 C 4.371119 2.852403 4.301862 4.763611 5.203173 20 C 2.837966 4.363838 3.853564 4.151685 4.656299 21 O 4.011200 4.009149 4.626946 5.056057 5.460918 22 O 5.526575 3.044458 5.280082 5.769661 6.155588 23 O 3.009284 5.507084 4.555200 4.768752 5.229277 16 17 18 19 20 16 C 0.000000 17 H 1.082422 0.000000 18 H 1.079893 1.742372 0.000000 19 C 3.862616 4.154530 4.669465 0.000000 20 C 4.294592 4.763847 5.191695 2.305811 0.000000 21 O 4.626364 5.056119 5.459772 1.385716 1.388769 22 O 4.574278 4.769513 5.260708 1.191205 3.424711 23 O 5.263582 5.770503 6.128085 3.422061 1.189810 21 22 23 21 O 0.000000 22 O 2.254084 0.000000 23 O 2.252096 4.468098 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837412 -0.653786 1.494133 2 6 0 1.072483 -1.307727 0.140646 3 6 0 1.091833 1.296900 0.094281 4 6 0 0.848504 0.694913 1.470567 5 1 0 0.159067 -1.113800 2.194739 6 1 0 0.178678 1.190437 2.154579 7 6 0 -0.087881 -0.781833 -0.750411 8 1 0 0.006386 -1.221058 -1.733337 9 6 0 -0.076394 0.753927 -0.774902 10 1 0 0.020852 1.154783 -1.774364 11 1 0 1.120213 2.375655 0.109874 12 1 0 1.086111 -2.385641 0.194651 13 6 0 2.396722 0.752569 -0.516704 14 1 0 2.517860 1.135474 -1.521892 15 1 0 3.223718 1.122463 0.071059 16 6 0 2.385788 -0.804156 -0.487659 17 1 0 2.502314 -1.225633 -1.477819 18 1 0 3.207290 -1.163184 0.114339 19 6 0 -1.451279 -1.145087 -0.203951 20 6 0 -1.423482 1.160518 -0.217403 21 8 0 -2.123505 0.016208 0.142048 22 8 0 -1.942843 -2.221122 -0.064370 23 8 0 -1.881742 2.246550 -0.055604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2988243 0.9168863 0.6732728 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.7959182845 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.71D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_exo_HF_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000506 0.001284 -0.000671 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.693731160 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0019 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 -0.024094642 0.034825735 -0.016540485 2 6 -0.004540592 -0.009271198 0.009156276 3 6 -0.004555510 -0.008170074 0.010264514 4 6 0.023723851 -0.014835683 -0.035723748 5 1 0.008668691 -0.013529709 0.015934588 6 1 -0.005914756 0.001542339 0.021776585 7 6 0.006036675 0.003755991 -0.000539758 8 1 0.000430736 0.002306842 -0.000506970 9 6 0.003243191 0.007522829 0.000924636 10 1 0.000968750 0.000755544 -0.001595829 11 1 -0.001277999 0.001480005 -0.005323726 12 1 -0.000670127 0.000811184 -0.005411731 13 6 -0.000457328 -0.002868387 0.002641907 14 1 0.001402023 0.000403993 -0.001513706 15 1 -0.000179261 0.000028995 0.001766510 16 6 -0.001690050 -0.001158516 0.002874543 17 1 0.000017432 0.001874449 -0.000892834 18 1 0.000594790 -0.000943837 0.001310762 19 6 -0.002146491 -0.004350360 -0.003629431 20 6 -0.004112379 -0.004980401 -0.003176170 21 8 0.004586498 0.004067374 0.002486587 22 8 -0.001518555 0.000818565 0.003491429 23 8 0.001485053 -0.000085681 0.002226050 ------------------------------------------------------------------- Cartesian Forces: Max 0.035723748 RMS 0.009263893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019274625 RMS 0.003009984 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.53D-02 DEPred=-4.17D-02 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 7.48D-01 DXNew= 8.4853D-01 2.2446D+00 Trust test= 8.46D-01 RLast= 7.48D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00248 0.00419 0.00636 Eigenvalues --- 0.00702 0.01558 0.01579 0.02087 0.02964 Eigenvalues --- 0.03134 0.03672 0.04294 0.04405 0.04569 Eigenvalues --- 0.04846 0.05006 0.05096 0.05156 0.05466 Eigenvalues --- 0.05619 0.06497 0.07530 0.07908 0.07922 Eigenvalues --- 0.08186 0.08264 0.08544 0.09897 0.10636 Eigenvalues --- 0.11524 0.11966 0.13447 0.16220 0.19187 Eigenvalues --- 0.21853 0.22993 0.25000 0.25334 0.25383 Eigenvalues --- 0.25840 0.27150 0.27276 0.27539 0.27744 Eigenvalues --- 0.28097 0.28481 0.29698 0.29748 0.29876 Eigenvalues --- 0.31143 0.31461 0.31495 0.31580 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31583 0.31592 Eigenvalues --- 0.39243 0.80192 0.85780 RFO step: Lambda=-2.95173281D-02 EMin= 2.35820161D-03 Quartic linear search produced a step of 0.70270. Iteration 1 RMS(Cart)= 0.03951219 RMS(Int)= 0.03616614 Iteration 2 RMS(Cart)= 0.02918186 RMS(Int)= 0.00681522 Iteration 3 RMS(Cart)= 0.00189906 RMS(Int)= 0.00649108 Iteration 4 RMS(Cart)= 0.00000640 RMS(Int)= 0.00649107 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00649107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87513 -0.00145 -0.01192 -0.00225 -0.01108 2.86405 R2 2.54915 -0.01927 0.03635 -0.13422 -0.09061 2.45854 R3 2.03759 -0.00199 -0.00037 -0.00729 -0.00766 2.02993 R4 2.93790 0.00238 0.00742 0.00549 0.01151 2.94941 R5 2.03968 0.00030 -0.00057 0.00225 0.00168 2.04136 R6 2.91111 0.00048 0.00159 0.00420 0.00478 2.91589 R7 2.87571 -0.00119 -0.01103 -0.00244 -0.01040 2.86532 R8 2.93672 0.00272 0.00733 0.00753 0.01342 2.95014 R9 2.03947 0.00029 -0.00030 0.00193 0.00162 2.04109 R10 2.91063 0.00041 0.00116 0.00469 0.00482 2.91545 R11 2.03713 -0.00187 -0.00023 -0.00692 -0.00716 2.02997 R12 2.04226 0.00138 0.00073 0.00531 0.00604 2.04830 R13 2.90262 0.00024 0.05000 -0.03833 0.00748 2.91010 R14 2.85932 0.00052 -0.00108 0.00429 0.00327 2.86259 R15 2.04324 0.00108 0.00034 0.00445 0.00479 2.04803 R16 2.86015 0.00007 -0.00163 0.00347 0.00179 2.86195 R17 2.04553 0.00092 -0.00118 0.00535 0.00417 2.04970 R18 2.04074 0.00169 0.00129 0.00599 0.00729 2.04802 R19 2.94237 -0.00535 0.01018 -0.02190 -0.01476 2.92761 R20 2.04548 0.00094 -0.00114 0.00538 0.00424 2.04972 R21 2.04070 0.00167 0.00115 0.00605 0.00721 2.04791 R22 2.61862 -0.00165 -0.02562 0.02068 -0.00494 2.61368 R23 2.25105 -0.00328 0.03859 -0.04696 -0.00837 2.24268 R24 2.62439 -0.00223 -0.04361 0.03684 -0.00683 2.61756 R25 2.24841 -0.00149 0.04100 -0.04642 -0.00542 2.24299 A1 1.99646 0.00212 0.01145 0.00453 0.01284 2.00929 A2 2.08502 -0.00115 0.03199 0.03788 0.02933 2.11435 A3 2.02982 0.00459 0.07955 0.05733 0.09980 2.12963 A4 1.82261 0.00084 -0.01875 0.03608 0.01954 1.84216 A5 1.96782 0.00133 0.01228 -0.00224 0.00801 1.97584 A6 1.93269 -0.00156 0.00549 -0.02198 -0.01558 1.91712 A7 1.95618 -0.00137 0.01639 -0.02930 -0.01409 1.94209 A8 1.86707 0.00100 -0.02269 0.01570 -0.00684 1.86024 A9 1.91357 -0.00025 0.00526 0.00310 0.00799 1.92156 A10 1.82081 0.00068 -0.02005 0.03659 0.01874 1.83955 A11 1.96768 0.00130 0.01233 -0.00349 0.00685 1.97453 A12 1.93309 -0.00159 0.00549 -0.02265 -0.01627 1.91682 A13 1.95744 -0.00148 0.01638 -0.03111 -0.01587 1.94157 A14 1.86662 0.00128 -0.02180 0.01798 -0.00365 1.86296 A15 1.91421 -0.00019 0.00560 0.00418 0.00941 1.92362 A16 1.99613 0.00237 0.01260 0.00416 0.01379 2.00993 A17 2.03017 0.00445 0.07875 0.05754 0.09941 2.12958 A18 2.08447 -0.00125 0.03164 0.03742 0.02867 2.11314 A19 1.89516 0.00193 0.00097 0.01910 0.02013 1.91529 A20 1.91960 -0.00174 0.00599 -0.01214 -0.00652 1.91308 A21 1.96528 -0.00125 -0.00857 -0.01959 -0.02801 1.93727 A22 1.97273 0.00042 0.00560 -0.00488 0.00035 1.97308 A23 1.88546 0.00032 0.00291 0.00699 0.01004 1.89551 A24 1.82610 0.00023 -0.00722 0.00944 0.00228 1.82837 A25 1.92415 -0.00211 0.00687 -0.01671 -0.01016 1.91398 A26 1.89638 0.00204 0.00167 0.02048 0.02222 1.91860 A27 1.94893 -0.00058 -0.01349 -0.00653 -0.01996 1.92898 A28 1.96719 0.00070 0.00413 0.00017 0.00391 1.97110 A29 1.82975 -0.00022 -0.00694 0.00432 -0.00259 1.82716 A30 1.89752 0.00009 0.00729 -0.00268 0.00476 1.90228 A31 1.91576 0.00015 -0.00276 -0.00014 -0.00280 1.91296 A32 1.88792 0.00075 -0.00991 0.01992 0.01017 1.89808 A33 1.91770 -0.00081 0.01378 -0.01725 -0.00407 1.91363 A34 1.87398 0.00021 0.00378 0.00211 0.00577 1.87974 A35 1.95172 0.00045 -0.00364 -0.00754 -0.01164 1.94007 A36 1.91525 -0.00073 -0.00185 0.00442 0.00339 1.91864 A37 1.91816 -0.00050 0.01512 -0.01728 -0.00274 1.91542 A38 1.91515 0.00012 -0.00304 0.00030 -0.00263 1.91252 A39 1.88861 0.00051 -0.01048 0.01858 0.00824 1.89685 A40 1.95141 0.00033 -0.00426 -0.00702 -0.01175 1.93966 A41 1.91501 -0.00071 -0.00193 0.00494 0.00383 1.91884 A42 1.87402 0.00027 0.00396 0.00192 0.00576 1.87978 A43 1.90297 -0.00148 -0.01731 0.01168 -0.00610 1.89688 A44 2.25366 -0.00014 0.02703 -0.03164 -0.00456 2.24910 A45 2.12654 0.00163 -0.00936 0.01994 0.01062 2.13717 A46 1.89929 -0.00085 -0.01224 0.01078 -0.00208 1.89721 A47 2.26282 -0.00196 0.02764 -0.04217 -0.01438 2.24844 A48 2.12089 0.00280 -0.01492 0.03141 0.01664 2.13753 A49 1.96208 0.00249 0.04465 -0.03179 0.01219 1.97427 D1 -1.04203 -0.00057 0.00153 0.00951 0.01072 -1.03131 D2 3.11320 -0.00019 -0.01336 0.02298 0.01039 3.12360 D3 0.96193 0.00034 -0.03275 0.03704 0.00589 0.96782 D4 1.48128 0.00999 0.18844 0.18833 0.37369 1.85497 D5 -0.64668 0.01037 0.17356 0.20180 0.37337 -0.27331 D6 -2.79795 0.01090 0.15416 0.21586 0.36886 -2.42909 D7 0.00158 0.00002 0.00027 0.00127 0.00158 0.00316 D8 2.54420 0.00809 0.15830 0.16642 0.33996 2.88416 D9 -2.54206 -0.00810 -0.15815 -0.16523 -0.33860 -2.88066 D10 0.00056 -0.00003 -0.00013 -0.00009 -0.00022 0.00034 D11 -3.12648 -0.00146 0.00460 -0.02255 -0.01596 3.14074 D12 0.98977 -0.00214 -0.00683 -0.02128 -0.02562 0.96414 D13 -1.03938 -0.00055 0.00353 -0.01324 -0.00779 -1.04717 D14 -0.99089 -0.00007 0.01692 -0.01852 -0.00167 -0.99256 D15 3.12536 -0.00076 0.00548 -0.01724 -0.01133 3.11403 D16 1.09622 0.00084 0.01585 -0.00920 0.00650 1.10272 D17 1.10704 -0.00054 0.01871 -0.02181 -0.00440 1.10264 D18 -1.05989 -0.00122 0.00727 -0.02054 -0.01406 -1.07395 D19 -3.08904 0.00037 0.01763 -0.01250 0.00377 -3.08527 D20 -0.92024 0.00124 0.02938 -0.02332 0.00331 -0.91693 D21 -3.07288 0.00108 0.02670 -0.00317 0.02152 -3.05135 D22 1.17059 0.00040 0.02969 -0.01620 0.01136 1.18195 D23 1.05567 0.00201 -0.00273 0.01684 0.01495 1.07062 D24 -1.09697 0.00184 -0.00540 0.03699 0.03317 -1.06380 D25 -3.13668 0.00116 -0.00241 0.02396 0.02301 -3.11368 D26 -3.10253 0.00081 0.00647 -0.00725 -0.00163 -3.10416 D27 1.02801 0.00065 0.00379 0.01290 0.01659 1.04460 D28 -1.01170 -0.00003 0.00679 -0.00013 0.00642 -1.00528 D29 1.03862 0.00063 -0.00208 -0.00890 -0.01065 1.02797 D30 -1.48397 -0.00987 -0.18835 -0.18648 -0.37174 -1.85571 D31 -3.11633 -0.00001 0.01198 -0.02496 -0.01379 -3.13013 D32 0.64426 -0.01051 -0.17429 -0.20255 -0.37488 0.26938 D33 -0.96403 -0.00050 0.03186 -0.03905 -0.00880 -0.97283 D34 2.79657 -0.01100 -0.15441 -0.21663 -0.36989 2.42668 D35 -0.99267 0.00204 0.00569 0.01738 0.02056 -0.97210 D36 3.12672 0.00118 -0.00497 0.01435 0.00739 3.13411 D37 1.03395 0.00010 -0.00677 0.00835 -0.00041 1.03354 D38 -3.12763 0.00086 -0.00583 0.01549 0.00923 -3.11840 D39 0.99176 -0.00001 -0.01650 0.01247 -0.00394 0.98781 D40 -1.10102 -0.00109 -0.01830 0.00646 -0.01175 -1.11276 D41 1.05639 0.00113 -0.00857 0.01705 0.00929 1.06568 D42 -1.10741 0.00027 -0.01924 0.01403 -0.00388 -1.11129 D43 3.08300 -0.00081 -0.02104 0.00802 -0.01169 3.07131 D44 3.07135 -0.00115 -0.02721 0.00345 -0.02178 3.04957 D45 -1.17223 -0.00038 -0.02992 0.01723 -0.01060 -1.18282 D46 0.91821 -0.00128 -0.02997 0.02454 -0.00271 0.91550 D47 1.09761 -0.00186 0.00593 -0.03821 -0.03384 1.06377 D48 3.13722 -0.00109 0.00321 -0.02443 -0.02266 3.11457 D49 -1.05553 -0.00199 0.00317 -0.01712 -0.01477 -1.07030 D50 -1.02899 -0.00074 -0.00399 -0.01395 -0.01784 -1.04683 D51 1.01062 0.00003 -0.00670 -0.00017 -0.00665 1.00397 D52 3.10105 -0.00087 -0.00675 0.00714 0.00124 3.10229 D53 0.00258 0.00019 0.00144 0.00240 0.00385 0.00644 D54 2.12487 0.00178 0.01121 0.01684 0.02781 2.15268 D55 -2.09733 0.00211 0.01790 0.01637 0.03400 -2.06333 D56 -2.11868 -0.00133 -0.00781 -0.01003 -0.01757 -2.13625 D57 0.00360 0.00026 0.00196 0.00441 0.00639 0.00999 D58 2.06459 0.00060 0.00865 0.00393 0.01258 2.07717 D59 2.11739 -0.00208 -0.00978 -0.02171 -0.03125 2.08614 D60 -2.04351 -0.00049 -0.00001 -0.00727 -0.00729 -2.05080 D61 0.01747 -0.00015 0.00668 -0.00775 -0.00110 0.01638 D62 2.01763 -0.00142 -0.00054 0.01143 0.01078 2.02841 D63 -1.12741 -0.00101 0.02099 0.00283 0.02399 -1.10342 D64 -2.17284 0.00043 -0.00266 0.02784 0.02507 -2.14777 D65 0.96531 0.00084 0.01887 0.01923 0.03827 1.00358 D66 -0.06670 0.00120 0.00146 0.03066 0.03176 -0.03494 D67 3.07144 0.00162 0.02299 0.02206 0.04497 3.11641 D68 -2.04661 0.00207 -0.00886 0.00300 -0.00588 -2.05249 D69 1.07404 0.00192 0.00734 0.00507 0.01246 1.08649 D70 0.03676 -0.00090 -0.01218 -0.01786 -0.02967 0.00709 D71 -3.12578 -0.00106 0.00402 -0.01578 -0.01133 -3.13711 D72 2.14447 -0.00016 -0.00741 -0.01664 -0.02409 2.12038 D73 -1.01807 -0.00031 0.00879 -0.01457 -0.00575 -1.02382 D74 0.00170 -0.00007 0.00010 -0.00051 -0.00041 0.00129 D75 2.13294 -0.00004 0.00391 -0.01698 -0.01345 2.11950 D76 -2.07298 0.00004 0.00489 -0.01578 -0.01119 -2.08418 D77 -2.13021 0.00000 -0.00355 0.01686 0.01368 -2.11653 D78 0.00103 0.00003 0.00026 0.00039 0.00064 0.00167 D79 2.07829 0.00011 0.00123 0.00160 0.00290 2.08119 D80 2.07541 -0.00008 -0.00475 0.01609 0.01164 2.08705 D81 -2.07654 -0.00005 -0.00094 -0.00038 -0.00140 -2.07793 D82 0.00072 0.00003 0.00004 0.00083 0.00086 0.00158 D83 0.09609 -0.00174 -0.00611 -0.04743 -0.05364 0.04245 D84 -3.04235 -0.00212 -0.02663 -0.03945 -0.06579 -3.10815 D85 -0.08401 0.00160 0.01051 0.04187 0.05269 -0.03132 D86 3.07651 0.00180 -0.00540 0.04102 0.03618 3.11269 Item Value Threshold Converged? Maximum Force 0.019275 0.000450 NO RMS Force 0.003010 0.000300 NO Maximum Displacement 0.512931 0.001800 NO RMS Displacement 0.066779 0.001200 NO Predicted change in Energy=-2.468981D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276766 -0.810343 0.095559 2 6 0 1.683734 -0.295179 -0.132616 3 6 0 -0.043588 1.500523 0.571255 4 6 0 -0.590782 0.091536 0.451341 5 1 0 -0.021658 -1.782725 -0.249850 6 1 0 -1.648773 -0.091383 0.417705 7 6 0 1.558309 0.780236 -1.256768 8 1 0 2.534661 1.197452 -1.474801 9 6 0 0.526830 1.845234 -0.840472 10 1 0 0.933864 2.849663 -0.839230 11 1 0 -0.788030 2.220071 0.878942 12 1 0 2.381766 -1.071793 -0.409280 13 6 0 1.149815 1.516941 1.548863 14 1 0 1.596586 2.505231 1.561203 15 1 0 0.784890 1.307784 2.547681 16 6 0 2.182598 0.441608 1.128019 17 1 0 3.151624 0.886610 0.929376 18 1 0 2.309176 -0.281355 1.925341 19 6 0 0.996839 0.174913 -2.526809 20 6 0 -0.561992 1.755945 -1.889345 21 8 0 -0.224546 0.765164 -2.796613 22 8 0 1.462237 -0.670147 -3.217979 23 8 0 -1.561044 2.390271 -1.980747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515591 0.000000 3 C 2.380969 2.589135 0.000000 4 C 1.301001 2.379911 1.516260 0.000000 5 H 1.074194 2.266032 3.384436 2.080486 0.000000 6 H 2.080476 3.383783 2.265913 1.074214 2.440034 7 C 2.449710 1.560758 2.535065 2.830289 3.174736 8 H 3.405196 2.180249 3.305385 3.834250 4.112995 9 C 2.826795 2.533940 1.561146 2.448121 3.716417 10 H 3.834220 3.309326 2.182901 3.405493 4.766488 11 H 3.306189 3.668699 1.080100 2.180003 4.228933 12 H 2.180423 1.080241 3.668869 3.306061 2.511432 13 C 2.879333 2.529075 1.542789 2.503201 3.936435 14 H 3.857858 3.273975 2.163239 3.441264 4.928001 15 H 3.279871 3.249831 2.151692 2.786821 4.245933 16 C 2.503108 1.543023 2.527288 2.876122 3.421246 17 H 3.440888 2.163135 3.273304 3.855679 4.311107 18 H 2.785430 2.150943 3.247173 3.274367 3.523969 19 C 2.892412 2.534753 3.526717 3.375925 3.170840 20 C 3.350999 3.512334 2.527556 2.872264 3.937269 21 O 3.331395 3.444233 3.451961 3.337230 3.608171 22 O 3.522007 3.115948 4.619265 4.273050 3.499938 23 O 4.234681 4.599545 3.099523 3.484343 4.772799 6 7 8 9 10 6 H 0.000000 7 C 3.721418 0.000000 8 H 4.769046 1.083915 0.000000 9 C 3.172813 1.539958 2.203039 0.000000 10 H 4.110918 2.201544 2.386693 1.083769 0.000000 11 H 2.509270 3.484206 4.198350 2.196758 2.512652 12 H 4.229698 2.196890 2.511610 3.483641 4.202272 13 C 3.420281 2.929363 3.341021 2.490946 2.743314 14 H 4.310724 3.304244 3.436218 2.710722 2.513943 15 H 3.523802 3.917947 4.387965 3.440207 3.724345 16 C 3.932941 2.488295 2.733116 2.930305 3.350841 17 H 4.925656 2.707248 2.501467 3.307698 3.449638 18 H 4.239624 3.437527 3.714658 3.917762 4.397455 19 C 3.967410 1.514817 2.125371 2.419631 3.163254 20 C 3.148999 2.418231 3.173803 1.514477 2.129916 21 O 3.618554 2.355828 3.089868 2.357457 3.085190 22 O 4.819912 2.441146 2.770684 3.585340 4.280968 23 O 3.452373 3.584233 4.295766 2.440597 2.781846 11 12 13 14 15 11 H 0.000000 12 H 4.747999 0.000000 13 C 2.167587 3.471826 0.000000 14 H 2.496636 4.158655 1.084653 0.000000 15 H 2.468002 4.117768 1.083768 1.750962 0.000000 16 C 3.471254 2.166412 1.549223 2.188515 2.172392 17 H 4.159512 2.493997 2.188223 2.331799 2.897883 18 H 4.116403 2.465871 2.172493 2.899215 2.288256 19 C 4.355177 2.820679 4.293664 4.743619 5.203726 20 C 2.816011 4.341936 3.848205 4.138498 4.658555 21 O 3.992990 3.983294 4.619221 5.033379 5.465791 22 O 5.495619 2.982557 5.253927 5.739482 6.133013 23 O 2.967211 5.477330 4.535374 4.746499 5.213621 16 17 18 19 20 16 C 0.000000 17 H 1.084665 0.000000 18 H 1.083707 1.750945 0.000000 19 C 3.851613 4.134589 4.663910 0.000000 20 C 4.285410 4.742560 5.190957 2.309973 0.000000 21 O 4.615383 5.029539 5.460018 1.383102 1.385154 22 O 4.543415 4.741105 5.227065 1.186776 3.427637 23 O 5.241810 5.739256 6.113405 3.427647 1.186941 21 22 23 21 O 0.000000 22 O 2.254530 0.000000 23 O 2.256732 4.476286 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845711 -0.636202 1.474385 2 6 0 1.052820 -1.298901 0.127183 3 6 0 1.074488 1.289925 0.093549 4 6 0 0.858735 0.664629 1.457917 5 1 0 0.473603 -1.191439 2.315301 6 1 0 0.498299 1.248277 2.284583 7 6 0 -0.106275 -0.776976 -0.778388 8 1 0 -0.022111 -1.211863 -1.767661 9 6 0 -0.096768 0.762874 -0.793894 10 1 0 -0.017256 1.174689 -1.793215 11 1 0 1.090723 2.369594 0.119376 12 1 0 1.054047 -2.377886 0.179248 13 6 0 2.379935 0.751845 -0.528124 14 1 0 2.483474 1.128606 -1.539956 15 1 0 3.219176 1.122292 0.048933 16 6 0 2.367072 -0.797177 -0.506801 17 1 0 2.465813 -1.202905 -1.507867 18 1 0 3.199149 -1.165642 0.081673 19 6 0 -1.456198 -1.148725 -0.200304 20 6 0 -1.432480 1.161126 -0.201517 21 8 0 -2.132103 0.012207 0.128880 22 8 0 -1.917974 -2.227136 -0.020776 23 8 0 -1.870817 2.248901 -0.018659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958986 0.9212676 0.6771645 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.6238429351 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.28D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_exo_HF_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.001433 -0.006776 -0.000510 Ang= -0.80 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.715317268 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0017 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 0.014470977 -0.016380845 -0.017179376 2 6 -0.000564229 -0.000711119 0.000153504 3 6 -0.000401214 -0.000949893 0.000425094 4 6 -0.020062869 0.019383839 -0.003221120 5 1 0.004722544 -0.002894343 0.007936087 6 1 0.000756408 0.001251931 0.009494412 7 6 0.004889310 0.001676230 0.001919002 8 1 -0.001489387 0.000051945 0.000675276 9 6 0.002329108 0.002366888 0.003603440 10 1 -0.000314572 -0.001379231 -0.000215822 11 1 -0.001137831 -0.000196132 -0.004010513 12 1 -0.001864544 0.000439071 -0.003828400 13 6 -0.001649123 0.000921411 0.004783687 14 1 -0.000233503 -0.000446258 -0.000278648 15 1 0.000032282 0.001054548 -0.001023657 16 6 0.002582825 -0.003383827 0.003342462 17 1 -0.000536358 -0.000190842 -0.000157610 18 1 0.000617049 0.000484852 -0.001142738 19 6 -0.003524923 0.004239704 0.004812855 20 6 0.005984418 -0.003602272 -0.000879803 21 8 -0.000803819 0.001701960 -0.001660983 22 8 0.000759210 -0.004158673 -0.002970093 23 8 -0.004561762 0.000721057 -0.000577057 ------------------------------------------------------------------- Cartesian Forces: Max 0.020062869 RMS 0.005467567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024804043 RMS 0.002517226 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.16D-02 DEPred=-2.47D-02 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.4270D+00 3.1887D+00 Trust test= 8.74D-01 RLast= 1.06D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00236 0.00238 0.00419 0.00495 Eigenvalues --- 0.00695 0.01099 0.01456 0.02128 0.02920 Eigenvalues --- 0.03158 0.03684 0.04280 0.04429 0.04615 Eigenvalues --- 0.04913 0.04996 0.05102 0.05133 0.05465 Eigenvalues --- 0.05604 0.06579 0.07510 0.07869 0.07885 Eigenvalues --- 0.08246 0.08350 0.08771 0.09513 0.10694 Eigenvalues --- 0.12077 0.14328 0.14581 0.16136 0.18972 Eigenvalues --- 0.21708 0.23122 0.25003 0.25162 0.25382 Eigenvalues --- 0.26716 0.27096 0.27140 0.27604 0.27753 Eigenvalues --- 0.28149 0.28553 0.29728 0.29766 0.29868 Eigenvalues --- 0.31402 0.31461 0.31534 0.31572 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31657 Eigenvalues --- 0.44555 0.80185 0.87882 RFO step: Lambda=-8.44420299D-03 EMin= 2.34867761D-03 Quartic linear search produced a step of 0.44821. Iteration 1 RMS(Cart)= 0.04669813 RMS(Int)= 0.01263265 Iteration 2 RMS(Cart)= 0.01014606 RMS(Int)= 0.00406414 Iteration 3 RMS(Cart)= 0.00023469 RMS(Int)= 0.00405563 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00405563 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00405563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86405 -0.00209 -0.00497 -0.00175 -0.00483 2.85923 R2 2.45854 0.02480 -0.04061 0.10275 0.06681 2.52534 R3 2.02993 -0.00124 -0.00343 -0.00606 -0.00950 2.02044 R4 2.94941 -0.00048 0.00516 -0.00779 -0.00378 2.94562 R5 2.04136 -0.00054 0.00075 -0.00359 -0.00284 2.03852 R6 2.91589 0.00236 0.00214 0.01130 0.01301 2.92890 R7 2.86532 -0.00220 -0.00466 -0.00313 -0.00582 2.85950 R8 2.95014 -0.00040 0.00601 -0.00846 -0.00359 2.94655 R9 2.04109 -0.00049 0.00073 -0.00345 -0.00272 2.03837 R10 2.91545 0.00225 0.00216 0.01144 0.01319 2.92864 R11 2.02997 -0.00126 -0.00321 -0.00619 -0.00939 2.02058 R12 2.04830 -0.00146 0.00271 -0.00795 -0.00524 2.04307 R13 2.91010 0.00179 0.00335 -0.01507 -0.01467 2.89543 R14 2.86259 0.00070 0.00147 0.00335 0.00472 2.86731 R15 2.04803 -0.00140 0.00215 -0.00749 -0.00534 2.04268 R16 2.86195 0.00111 0.00080 0.00511 0.00623 2.86818 R17 2.04970 -0.00051 0.00187 -0.00329 -0.00142 2.04828 R18 2.04802 -0.00116 0.00327 -0.00696 -0.00369 2.04433 R19 2.92761 0.00410 -0.00662 0.02136 0.01347 2.94108 R20 2.04972 -0.00053 0.00190 -0.00340 -0.00150 2.04822 R21 2.04791 -0.00109 0.00323 -0.00664 -0.00341 2.04450 R22 2.61368 -0.00041 -0.00221 -0.00463 -0.00733 2.60635 R23 2.24268 0.00499 -0.00375 -0.00194 -0.00569 2.23699 R24 2.61756 -0.00179 -0.00306 -0.00904 -0.01236 2.60520 R25 2.24299 0.00427 -0.00243 -0.00397 -0.00640 2.23660 A1 2.00929 -0.00253 0.00575 -0.01621 -0.01266 1.99663 A2 2.11435 -0.00072 0.01315 0.00308 -0.00749 2.10687 A3 2.12963 0.00381 0.04473 0.02821 0.04964 2.17926 A4 1.84216 0.00257 0.00876 0.02872 0.03967 1.88183 A5 1.97584 -0.00197 0.00359 -0.01521 -0.01242 1.96342 A6 1.91712 0.00007 -0.00698 -0.01705 -0.02412 1.89300 A7 1.94209 0.00001 -0.00632 -0.02117 -0.02876 1.91333 A8 1.86024 -0.00225 -0.00306 0.00502 0.00249 1.86272 A9 1.92156 0.00155 0.00358 0.02050 0.02417 1.94573 A10 1.83955 0.00262 0.00840 0.02982 0.04039 1.87994 A11 1.97453 -0.00199 0.00307 -0.01390 -0.01165 1.96288 A12 1.91682 0.00007 -0.00729 -0.01575 -0.02304 1.89378 A13 1.94157 -0.00005 -0.00711 -0.02079 -0.02915 1.91243 A14 1.86296 -0.00224 -0.00164 0.00225 0.00111 1.86407 A15 1.92362 0.00157 0.00422 0.01904 0.02333 1.94695 A16 2.00993 -0.00262 0.00618 -0.01758 -0.01365 1.99627 A17 2.12958 0.00384 0.04455 0.02931 0.05040 2.17998 A18 2.11314 -0.00066 0.01285 0.00440 -0.00662 2.10652 A19 1.91529 -0.00055 0.00902 -0.00103 0.00814 1.92343 A20 1.91308 0.00154 -0.00292 0.00606 0.00281 1.91589 A21 1.93727 -0.00062 -0.01256 -0.00566 -0.01825 1.91902 A22 1.97308 -0.00050 0.00015 -0.00334 -0.00308 1.97000 A23 1.89551 0.00110 0.00450 0.00989 0.01440 1.90991 A24 1.82837 -0.00101 0.00102 -0.00625 -0.00532 1.82306 A25 1.91398 0.00139 -0.00456 0.00603 0.00121 1.91519 A26 1.91860 -0.00047 0.00996 -0.00330 0.00680 1.92540 A27 1.92898 -0.00026 -0.00895 0.00492 -0.00434 1.92464 A28 1.97110 -0.00046 0.00175 -0.00193 -0.00017 1.97093 A29 1.82716 -0.00086 -0.00116 -0.00377 -0.00469 1.82246 A30 1.90228 0.00066 0.00214 -0.00175 0.00039 1.90267 A31 1.91296 -0.00036 -0.00126 -0.00502 -0.00616 1.90680 A32 1.89808 -0.00049 0.00456 0.00132 0.00600 1.90408 A33 1.91363 0.00083 -0.00183 -0.00164 -0.00415 1.90948 A34 1.87974 0.00002 0.00259 -0.00424 -0.00170 1.87805 A35 1.94007 -0.00126 -0.00522 -0.00261 -0.00831 1.93176 A36 1.91864 0.00126 0.00152 0.01223 0.01451 1.93315 A37 1.91542 0.00063 -0.00123 -0.00419 -0.00612 1.90930 A38 1.91252 -0.00035 -0.00118 -0.00478 -0.00586 1.90667 A39 1.89685 -0.00035 0.00369 0.00296 0.00683 1.90368 A40 1.93966 -0.00118 -0.00527 -0.00144 -0.00716 1.93249 A41 1.91884 0.00128 0.00172 0.01182 0.01429 1.93313 A42 1.87978 -0.00003 0.00258 -0.00427 -0.00174 1.87804 A43 1.89688 0.00131 -0.00273 0.01686 0.01355 1.91042 A44 2.24910 0.00041 -0.00204 -0.00233 -0.00412 2.24499 A45 2.13717 -0.00172 0.00476 -0.01442 -0.00940 2.12777 A46 1.89721 0.00137 -0.00093 0.01513 0.01352 1.91074 A47 2.24844 0.00070 -0.00644 0.00009 -0.00712 2.24132 A48 2.13753 -0.00207 0.00746 -0.01540 -0.00869 2.12884 A49 1.97427 -0.00078 0.00546 -0.02067 -0.01624 1.95803 D1 -1.03131 0.00219 0.00480 0.02108 0.02609 -1.00522 D2 3.12360 0.00161 0.00466 0.03690 0.04258 -3.11701 D3 0.96782 0.00095 0.00264 0.03394 0.03785 1.00567 D4 1.85497 0.00507 0.16749 0.08820 0.25165 2.10662 D5 -0.27331 0.00449 0.16735 0.10402 0.26814 -0.00517 D6 -2.42909 0.00383 0.16533 0.10105 0.26341 -2.16568 D7 0.00316 0.00000 0.00071 -0.00457 -0.00384 -0.00068 D8 2.88416 0.00218 0.15237 0.06302 0.22593 3.11009 D9 -2.88066 -0.00217 -0.15176 -0.06821 -0.23044 -3.11109 D10 0.00034 0.00001 -0.00010 -0.00062 -0.00067 -0.00032 D11 3.14074 0.00060 -0.00716 0.00016 -0.00619 3.13455 D12 0.96414 0.00054 -0.01148 0.00093 -0.00983 0.95431 D13 -1.04717 0.00122 -0.00349 0.00820 0.00532 -1.04186 D14 -0.99256 -0.00015 -0.00075 -0.01229 -0.01327 -1.00583 D15 3.11403 -0.00020 -0.00508 -0.01152 -0.01692 3.09711 D16 1.10272 0.00047 0.00291 -0.00425 -0.00177 1.10095 D17 1.10264 0.00034 -0.00197 0.00369 0.00115 1.10379 D18 -1.07395 0.00029 -0.00630 0.00446 -0.00249 -1.07645 D19 -3.08527 0.00096 0.00169 0.01173 0.01266 -3.07261 D20 -0.91693 -0.00274 0.00148 -0.03609 -0.03681 -0.95374 D21 -3.05135 -0.00144 0.00965 -0.02849 -0.02033 -3.07169 D22 1.18195 -0.00101 0.00509 -0.02236 -0.01884 1.16312 D23 1.07062 -0.00089 0.00670 -0.00816 -0.00106 1.06956 D24 -1.06380 0.00040 0.01487 -0.00056 0.01542 -1.04839 D25 -3.11368 0.00084 0.01031 0.00557 0.01691 -3.09677 D26 -3.10416 -0.00136 -0.00073 -0.01907 -0.02065 -3.12481 D27 1.04460 -0.00007 0.00743 -0.01146 -0.00417 1.04043 D28 -1.00528 0.00037 0.00288 -0.00533 -0.00267 -1.00795 D29 1.02797 -0.00210 -0.00477 -0.01545 -0.02042 1.00754 D30 -1.85571 -0.00499 -0.16662 -0.08645 -0.24895 -2.10466 D31 -3.13013 -0.00156 -0.00618 -0.02927 -0.03647 3.11659 D32 0.26938 -0.00446 -0.16802 -0.10026 -0.26499 0.00439 D33 -0.97283 -0.00089 -0.00394 -0.02628 -0.03151 -1.00433 D34 2.42668 -0.00379 -0.16579 -0.09728 -0.26003 2.16665 D35 -0.97210 -0.00074 0.00922 0.00354 0.01190 -0.96020 D36 3.13411 -0.00079 0.00331 0.00409 0.00657 3.14068 D37 1.03354 -0.00113 -0.00019 0.00525 0.00448 1.03801 D38 -3.11840 0.00003 0.00414 0.01341 0.01781 -3.10060 D39 0.98781 -0.00002 -0.00177 0.01396 0.01247 1.00028 D40 -1.11276 -0.00036 -0.00526 0.01512 0.01038 -1.10238 D41 1.06568 -0.00045 0.00416 0.00078 0.00553 1.07121 D42 -1.11129 -0.00049 -0.00174 0.00133 0.00020 -1.11110 D43 3.07131 -0.00084 -0.00524 0.00250 -0.00189 3.06942 D44 3.04957 0.00146 -0.00976 0.02805 0.01979 3.06935 D45 -1.18282 0.00099 -0.00475 0.02086 0.01769 -1.16514 D46 0.91550 0.00273 -0.00121 0.03560 0.03662 0.95211 D47 1.06377 -0.00046 -0.01517 -0.00033 -0.01660 1.04717 D48 3.11457 -0.00092 -0.01015 -0.00752 -0.01870 3.09587 D49 -1.07030 0.00081 -0.00662 0.00722 0.00023 -1.07007 D50 -1.04683 0.00007 -0.00799 0.01256 0.00474 -1.04208 D51 1.00397 -0.00040 -0.00298 0.00537 0.00264 1.00661 D52 3.10229 0.00134 0.00055 0.02011 0.02157 3.12386 D53 0.00644 0.00009 0.00173 -0.00445 -0.00271 0.00372 D54 2.15268 0.00018 0.01247 -0.00562 0.00687 2.15955 D55 -2.06333 0.00019 0.01524 -0.01110 0.00434 -2.05899 D56 -2.13625 0.00001 -0.00788 -0.00525 -0.01315 -2.14940 D57 0.00999 0.00009 0.00286 -0.00642 -0.00357 0.00643 D58 2.07717 0.00010 0.00564 -0.01191 -0.00610 2.07107 D59 2.08614 -0.00043 -0.01401 -0.01153 -0.02560 2.06054 D60 -2.05080 -0.00034 -0.00327 -0.01271 -0.01602 -2.06682 D61 0.01638 -0.00033 -0.00049 -0.01819 -0.01855 -0.00218 D62 2.02841 0.00125 0.00483 0.02931 0.03435 2.06276 D63 -1.10342 0.00099 0.01075 0.01743 0.02826 -1.07517 D64 -2.14777 0.00090 0.01124 0.03092 0.04225 -2.10552 D65 1.00358 0.00064 0.01716 0.01904 0.03616 1.03974 D66 -0.03494 0.00032 0.01423 0.02860 0.04303 0.00809 D67 3.11641 0.00006 0.02015 0.01672 0.03694 -3.12983 D68 -2.05249 -0.00081 -0.00263 -0.00546 -0.00810 -2.06059 D69 1.08649 -0.00116 0.00558 -0.08356 -0.07801 1.00848 D70 0.00709 0.00022 -0.01330 0.00195 -0.01144 -0.00434 D71 -3.13711 -0.00013 -0.00508 -0.07615 -0.08135 3.06473 D72 2.12038 -0.00048 -0.01080 -0.00333 -0.01405 2.10633 D73 -1.02382 -0.00083 -0.00258 -0.08143 -0.08396 -1.10778 D74 0.00129 0.00004 -0.00018 -0.00012 -0.00028 0.00101 D75 2.11950 -0.00075 -0.00603 -0.00987 -0.01624 2.10326 D76 -2.08418 -0.00071 -0.00502 -0.00847 -0.01376 -2.09793 D77 -2.11653 0.00077 0.00613 0.00899 0.01547 -2.10106 D78 0.00167 -0.00002 0.00029 -0.00077 -0.00048 0.00119 D79 2.08119 0.00002 0.00130 0.00064 0.00200 2.08319 D80 2.08705 0.00073 0.00522 0.00801 0.01353 2.10058 D81 -2.07793 -0.00006 -0.00063 -0.00174 -0.00242 -2.08035 D82 0.00158 -0.00002 0.00038 -0.00034 0.00006 0.00164 D83 0.04245 -0.00020 -0.02404 -0.03001 -0.05399 -0.01154 D84 -3.10815 0.00005 -0.02949 -0.01898 -0.04836 3.12668 D85 -0.03132 0.00000 0.02362 0.01780 0.04136 0.01004 D86 3.11269 0.00032 0.01622 0.08989 0.10592 -3.06458 Item Value Threshold Converged? Maximum Force 0.024804 0.000450 NO RMS Force 0.002517 0.000300 NO Maximum Displacement 0.405534 0.001800 NO RMS Displacement 0.055369 0.001200 NO Predicted change in Energy=-6.640200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279892 -0.828549 0.081147 2 6 0 1.672546 -0.291304 -0.166170 3 6 0 -0.054380 1.500922 0.535778 4 6 0 -0.612785 0.097579 0.443442 5 1 0 0.061293 -1.865399 -0.061264 6 1 0 -1.648109 -0.091412 0.632305 7 6 0 1.572052 0.804435 -1.270244 8 1 0 2.548916 1.221027 -1.472874 9 6 0 0.546570 1.864900 -0.856209 10 1 0 0.958323 2.864175 -0.837579 11 1 0 -0.805453 2.226430 0.806029 12 1 0 2.361658 -1.059656 -0.479912 13 6 0 1.122171 1.496776 1.544490 14 1 0 1.578350 2.479782 1.565519 15 1 0 0.738291 1.292963 2.535156 16 6 0 2.161174 0.417551 1.122619 17 1 0 3.129041 0.868763 0.937103 18 1 0 2.288083 -0.319055 1.904806 19 6 0 1.004599 0.205740 -2.543745 20 6 0 -0.526114 1.791945 -1.927498 21 8 0 -0.186221 0.828839 -2.853496 22 8 0 1.451165 -0.660170 -3.216110 23 8 0 -1.551784 2.379976 -1.982517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513038 0.000000 3 C 2.396845 2.585939 0.000000 4 C 1.336355 2.396997 1.513181 0.000000 5 H 1.069169 2.254975 3.420812 2.135975 0.000000 6 H 2.136430 3.421150 2.254954 1.069243 2.559321 7 C 2.482453 1.558757 2.528259 2.865289 3.297277 8 H 3.429900 2.182349 3.300027 3.864034 4.207961 9 C 2.864337 2.528476 1.559246 2.481254 3.844810 10 H 3.865299 3.304232 2.184063 3.429788 4.876083 11 H 3.322097 3.663964 1.078660 2.168086 4.271593 12 H 2.168398 1.078738 3.664073 3.322513 2.473089 13 C 2.873664 2.535054 1.549771 2.485988 3.874032 14 H 3.851547 3.269027 2.164333 3.425642 4.881442 15 H 3.276142 3.268011 2.160807 2.762176 4.144270 16 C 2.485287 1.549906 2.535104 2.873763 3.320081 17 H 3.425082 2.164335 3.270300 3.852232 4.228883 18 H 2.760099 2.160693 3.267061 3.274783 3.348910 19 C 2.912904 2.519141 3.504625 3.398664 3.367812 20 C 3.398719 3.503756 2.524867 2.915432 4.147775 21 O 3.402400 3.454194 3.457783 3.403895 3.888025 22 O 3.503161 3.080131 4.584065 4.269238 3.652037 23 O 4.231829 4.564116 3.058883 3.460684 4.931170 6 7 8 9 10 6 H 0.000000 7 C 3.845994 0.000000 8 H 4.875376 1.081143 0.000000 9 C 3.295367 1.532196 2.191857 0.000000 10 H 4.205893 2.192348 2.373504 1.080942 0.000000 11 H 2.472376 3.462009 4.178041 2.172948 2.493806 12 H 4.272324 2.173232 2.494504 3.462538 4.182550 13 C 3.320975 2.933336 3.349048 2.496034 2.751523 14 H 4.229889 3.293688 3.429037 2.703222 2.511388 15 H 3.351454 3.926180 4.398619 3.444594 3.727259 16 C 3.874285 2.494502 2.744540 2.935562 3.357855 17 H 4.882213 2.701987 2.503722 3.298092 3.441392 18 H 4.143029 3.443236 3.721372 3.927560 4.407027 19 C 4.148789 1.517315 2.135998 2.410474 3.159180 20 C 3.370237 2.410282 3.160450 1.517773 2.130998 21 O 3.890345 2.366180 3.088835 2.366340 3.084882 22 O 4.973860 2.438458 2.789772 3.572591 4.280340 23 O 3.599212 3.570436 4.291695 2.436589 2.801066 11 12 13 14 15 11 H 0.000000 12 H 4.741582 0.000000 13 C 2.189396 3.488535 0.000000 14 H 2.514662 4.162329 1.083901 0.000000 15 H 2.498877 4.154609 1.081815 1.747695 0.000000 16 C 3.489003 2.188708 1.556351 2.188296 2.187739 17 H 4.164215 2.513087 2.188801 2.322700 2.906787 18 H 4.154127 2.498156 2.187789 2.907289 2.323317 19 C 4.310506 2.775291 4.288853 4.731438 5.200790 20 C 2.781901 4.308870 3.854694 4.135583 4.665081 21 O 3.965959 3.961313 4.636843 5.036568 5.487049 22 O 5.440807 2.911248 5.236790 5.721840 6.115552 23 O 2.890774 5.422538 4.513298 4.732468 5.180291 16 17 18 19 20 16 C 0.000000 17 H 1.083871 0.000000 18 H 1.081902 1.747734 0.000000 19 C 3.850293 4.131484 4.659651 0.000000 20 C 4.291117 4.734803 5.202170 2.288862 0.000000 21 O 4.635613 5.035990 5.484640 1.379221 1.378613 22 O 4.526606 4.733084 5.200055 1.183763 3.403384 23 O 5.222934 5.719971 6.094311 3.402554 1.183557 21 22 23 21 O 0.000000 22 O 2.242692 0.000000 23 O 2.242632 4.447690 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883121 -0.656585 1.470739 2 6 0 1.035007 -1.296677 0.108206 3 6 0 1.051001 1.289070 0.081096 4 6 0 0.890884 0.679675 1.456856 5 1 0 0.753432 -1.257939 2.345198 6 1 0 0.768074 1.301198 2.318198 7 6 0 -0.120676 -0.772146 -0.796773 8 1 0 -0.044597 -1.201660 -1.786015 9 6 0 -0.113569 0.759972 -0.810576 10 1 0 -0.040011 1.171744 -1.807305 11 1 0 1.028428 2.367277 0.102722 12 1 0 1.000374 -2.373964 0.152101 13 6 0 2.367886 0.759584 -0.541196 14 1 0 2.458388 1.130772 -1.555529 15 1 0 3.206202 1.144372 0.024036 16 6 0 2.358760 -0.796646 -0.524135 17 1 0 2.445946 -1.191750 -1.529654 18 1 0 3.191718 -1.178743 0.050925 19 6 0 -1.461587 -1.139178 -0.188917 20 6 0 -1.452892 1.149549 -0.212179 21 8 0 -2.161944 0.011362 0.107744 22 8 0 -1.903978 -2.215093 0.030159 23 8 0 -1.858523 2.232353 0.040422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2978641 0.9179404 0.6782318 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.9065315466 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.19D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_exo_HF_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000679 -0.007277 -0.000616 Ang= -0.84 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.720302263 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013144437 0.016037097 0.003983290 2 6 0.000038496 0.002085880 -0.001865577 3 6 0.000107810 0.001064825 -0.003666028 4 6 0.014981477 -0.012971510 -0.007048778 5 1 -0.001573810 -0.001046919 0.001300517 6 1 -0.000553905 -0.002014003 0.000890676 7 6 -0.001341965 -0.002190629 0.002654138 8 1 0.000386751 -0.000938329 -0.000503223 9 6 0.000556657 -0.000337775 0.000940704 10 1 0.000086523 0.000529903 0.001005999 11 1 -0.000709979 0.000446253 0.000040202 12 1 0.000336441 -0.000605800 -0.000522981 13 6 -0.000241795 0.001833808 0.000502560 14 1 0.000320670 0.000158066 0.000149640 15 1 -0.000175095 -0.000576929 -0.000335782 16 6 0.001869625 -0.000774236 -0.000029348 17 1 0.000225276 0.000319946 0.000194474 18 1 -0.000638494 0.000044567 -0.000087670 19 6 0.000290193 0.005412079 0.002412026 20 6 0.001033179 -0.008468335 0.006934597 21 8 0.002896387 0.002441236 0.000777667 22 8 0.004857663 -0.009793683 -0.005763683 23 8 -0.009607668 0.009344486 -0.001963419 ------------------------------------------------------------------- Cartesian Forces: Max 0.016037097 RMS 0.004594088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018020233 RMS 0.002332440 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.98D-03 DEPred=-6.64D-03 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-01 DXNew= 2.4000D+00 2.3108D+00 Trust test= 7.51D-01 RLast= 7.70D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00262 0.00418 0.00442 Eigenvalues --- 0.00693 0.01075 0.01388 0.02144 0.02920 Eigenvalues --- 0.03158 0.03714 0.04264 0.04461 0.04652 Eigenvalues --- 0.04941 0.04989 0.05092 0.05111 0.05473 Eigenvalues --- 0.05611 0.06636 0.07508 0.07826 0.07843 Eigenvalues --- 0.08195 0.08377 0.09011 0.09199 0.10585 Eigenvalues --- 0.12232 0.14615 0.15776 0.16012 0.18650 Eigenvalues --- 0.21776 0.23485 0.24975 0.25144 0.25392 Eigenvalues --- 0.27056 0.27093 0.27162 0.27586 0.27779 Eigenvalues --- 0.28158 0.28626 0.29744 0.29811 0.30500 Eigenvalues --- 0.31461 0.31470 0.31568 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31597 0.32071 Eigenvalues --- 0.55403 0.80202 0.85507 RFO step: Lambda=-3.20896937D-03 EMin= 2.31063703D-03 Quartic linear search produced a step of -0.13060. Iteration 1 RMS(Cart)= 0.03021751 RMS(Int)= 0.00365426 Iteration 2 RMS(Cart)= 0.00261553 RMS(Int)= 0.00212263 Iteration 3 RMS(Cart)= 0.00002304 RMS(Int)= 0.00212249 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00212249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85923 0.00171 0.00063 -0.00009 0.00062 2.85985 R2 2.52534 -0.01802 -0.00873 -0.01356 -0.02244 2.50290 R3 2.02044 0.00116 0.00124 -0.00058 0.00066 2.02110 R4 2.94562 -0.00375 0.00049 -0.01263 -0.01234 2.93328 R5 2.03852 0.00080 0.00037 0.00084 0.00121 2.03973 R6 2.92890 0.00008 -0.00170 0.00780 0.00588 2.93478 R7 2.85950 0.00144 0.00076 -0.00065 -0.00009 2.85941 R8 2.94655 -0.00470 0.00047 -0.01494 -0.01410 2.93245 R9 2.03837 0.00080 0.00036 0.00093 0.00128 2.03966 R10 2.92864 0.00008 -0.00172 0.00717 0.00561 2.93425 R11 2.02058 0.00105 0.00123 -0.00087 0.00036 2.02094 R12 2.04307 0.00008 0.00068 -0.00263 -0.00194 2.04112 R13 2.89543 0.00218 0.00192 -0.00100 0.00097 2.89641 R14 2.86731 0.00017 -0.00062 0.00305 -0.00023 2.86708 R15 2.04268 0.00054 0.00070 -0.00137 -0.00068 2.04201 R16 2.86818 0.00021 -0.00081 0.00190 0.00365 2.87183 R17 2.04828 0.00028 0.00019 -0.00009 0.00009 2.04837 R18 2.04433 -0.00014 0.00048 -0.00255 -0.00206 2.04227 R19 2.94108 -0.00046 -0.00176 0.01082 0.00897 2.95005 R20 2.04822 0.00030 0.00020 -0.00009 0.00011 2.04833 R21 2.04450 -0.00017 0.00045 -0.00249 -0.00204 2.04246 R22 2.60635 0.00256 0.00096 0.00775 0.00735 2.61369 R23 2.23699 0.01227 0.00074 0.01164 0.01238 2.24937 R24 2.60520 0.00270 0.00161 0.00545 0.00873 2.61393 R25 2.23660 0.01306 0.00084 0.01187 0.01270 2.24930 A1 1.99663 0.00220 0.00165 0.00097 0.00269 1.99933 A2 2.10687 0.00059 0.00098 -0.00198 -0.00017 2.10670 A3 2.17926 -0.00277 -0.00648 0.00329 -0.00233 2.17694 A4 1.88183 -0.00118 -0.00518 0.01700 0.01149 1.89332 A5 1.96342 0.00135 0.00162 -0.00482 -0.00321 1.96021 A6 1.89300 -0.00071 0.00315 -0.01058 -0.00722 1.88578 A7 1.91333 -0.00046 0.00376 -0.01118 -0.00717 1.90616 A8 1.86272 0.00172 -0.00032 -0.00197 -0.00240 1.86033 A9 1.94573 -0.00071 -0.00316 0.01195 0.00875 1.95447 A10 1.87994 -0.00106 -0.00527 0.01462 0.00921 1.88915 A11 1.96288 0.00137 0.00152 -0.00522 -0.00355 1.95932 A12 1.89378 -0.00069 0.00301 -0.01126 -0.00826 1.88552 A13 1.91243 -0.00029 0.00381 -0.00996 -0.00617 1.90626 A14 1.86407 0.00140 -0.00014 -0.00012 -0.00012 1.86395 A15 1.94695 -0.00075 -0.00305 0.01234 0.00916 1.95610 A16 1.99627 0.00204 0.00178 0.00053 0.00234 1.99861 A17 2.17998 -0.00274 -0.00658 0.00306 -0.00233 2.17764 A18 2.10652 0.00072 0.00086 -0.00168 0.00037 2.10689 A19 1.92343 0.00048 -0.00106 -0.00389 -0.00503 1.91840 A20 1.91589 -0.00135 -0.00037 -0.00185 -0.00168 1.91421 A21 1.91902 -0.00009 0.00238 0.00285 0.00542 1.92444 A22 1.97000 0.00095 0.00040 0.00623 0.00667 1.97667 A23 1.90991 -0.00124 -0.00188 -0.00622 -0.00774 1.90217 A24 1.82306 0.00125 0.00069 0.00326 0.00287 1.82592 A25 1.91519 -0.00045 -0.00016 0.00195 0.00120 1.91639 A26 1.92540 0.00024 -0.00089 -0.00140 -0.00204 1.92336 A27 1.92464 -0.00148 0.00057 -0.01254 -0.01238 1.91226 A28 1.97093 0.00043 0.00002 0.00144 0.00118 1.97211 A29 1.82246 0.00133 0.00061 0.00146 0.00364 1.82610 A30 1.90267 -0.00009 -0.00005 0.00880 0.00821 1.91088 A31 1.90680 0.00056 0.00080 0.00335 0.00407 1.91086 A32 1.90408 0.00000 -0.00078 -0.00291 -0.00374 1.90035 A33 1.90948 -0.00081 0.00054 -0.00411 -0.00333 1.90615 A34 1.87805 0.00003 0.00022 0.00116 0.00142 1.87947 A35 1.93176 0.00071 0.00109 0.00061 0.00167 1.93343 A36 1.93315 -0.00048 -0.00190 0.00198 -0.00004 1.93311 A37 1.90930 -0.00110 0.00080 -0.00522 -0.00458 1.90472 A38 1.90667 0.00062 0.00076 0.00182 0.00268 1.90934 A39 1.90368 0.00022 -0.00089 0.00030 -0.00057 1.90310 A40 1.93249 0.00079 0.00094 -0.00083 0.00017 1.93266 A41 1.93313 -0.00047 -0.00187 0.00299 0.00116 1.93429 A42 1.87804 -0.00002 0.00023 0.00108 0.00127 1.87931 A43 1.91042 -0.00300 -0.00177 -0.00511 -0.01000 1.90042 A44 2.24499 0.00039 0.00054 0.00051 0.00260 2.24759 A45 2.12777 0.00260 0.00123 0.00458 0.00735 2.13512 A46 1.91074 -0.00311 -0.00177 -0.00280 -0.01423 1.89650 A47 2.24132 0.00104 0.00093 0.01060 -0.00520 2.23612 A48 2.12884 0.00224 0.00114 0.01165 -0.00420 2.12463 A49 1.95803 0.00350 0.00212 0.00155 0.00504 1.96307 D1 -1.00522 -0.00068 -0.00341 0.00717 0.00392 -1.00130 D2 -3.11701 -0.00015 -0.00556 0.01265 0.00713 -3.10987 D3 1.00567 0.00036 -0.00494 0.00829 0.00334 1.00900 D4 2.10662 -0.00011 -0.03287 0.08779 0.05543 2.16204 D5 -0.00517 0.00042 -0.03502 0.09327 0.05864 0.05347 D6 -2.16568 0.00093 -0.03440 0.08891 0.05484 -2.11084 D7 -0.00068 0.00003 0.00050 0.00903 0.00969 0.00901 D8 3.11009 0.00067 -0.02951 0.08024 0.05004 -3.12305 D9 -3.11109 -0.00064 0.03010 -0.07534 -0.04424 3.12785 D10 -0.00032 0.00000 0.00009 -0.00412 -0.00389 -0.00421 D11 3.13455 -0.00058 0.00081 -0.01538 -0.01451 3.12004 D12 0.95431 -0.00117 0.00128 -0.01930 -0.01832 0.93599 D13 -1.04186 -0.00187 -0.00069 -0.02377 -0.02387 -1.06572 D14 -1.00583 0.00004 0.00173 -0.01739 -0.01563 -1.02146 D15 3.09711 -0.00055 0.00221 -0.02132 -0.01944 3.07767 D16 1.10095 -0.00125 0.00023 -0.02579 -0.02499 1.07596 D17 1.10379 -0.00005 -0.00015 -0.01050 -0.01058 1.09322 D18 -1.07645 -0.00064 0.00033 -0.01442 -0.01439 -1.09084 D19 -3.07261 -0.00134 -0.00165 -0.01889 -0.01994 -3.09255 D20 -0.95374 0.00155 0.00481 -0.01287 -0.00791 -0.96165 D21 -3.07169 0.00089 0.00266 -0.00974 -0.00694 -3.07862 D22 1.16312 0.00043 0.00246 -0.01224 -0.00967 1.15345 D23 1.06956 0.00071 0.00014 0.00066 0.00066 1.07021 D24 -1.04839 0.00005 -0.00201 0.00380 0.00163 -1.04675 D25 -3.09677 -0.00041 -0.00221 0.00129 -0.00110 -3.09787 D26 -3.12481 0.00082 0.00270 -0.00735 -0.00460 -3.12941 D27 1.04043 0.00015 0.00054 -0.00422 -0.00362 1.03681 D28 -1.00795 -0.00030 0.00035 -0.00672 -0.00635 -1.01430 D29 1.00754 0.00047 0.00267 -0.01739 -0.01455 0.99299 D30 -2.10466 -0.00007 0.03251 -0.08540 -0.05305 -2.15770 D31 3.11659 0.00025 0.00476 -0.02321 -0.01827 3.09832 D32 0.00439 -0.00029 0.03461 -0.09122 -0.05677 -0.05238 D33 -1.00433 -0.00027 0.00411 -0.01912 -0.01493 -1.01927 D34 2.16665 -0.00081 0.03396 -0.08713 -0.05343 2.11322 D35 -0.96020 0.00144 -0.00155 0.00367 0.00168 -0.95852 D36 3.14068 0.00104 -0.00086 0.00144 0.00075 3.14143 D37 1.03801 0.00195 -0.00058 -0.00052 -0.00020 1.03782 D38 -3.10060 0.00059 -0.00233 0.00693 0.00403 -3.09656 D39 1.00028 0.00019 -0.00163 0.00470 0.00310 1.00339 D40 -1.10238 0.00111 -0.00136 0.00274 0.00216 -1.10022 D41 1.07121 0.00082 -0.00072 -0.00221 -0.00341 1.06780 D42 -1.11110 0.00042 -0.00003 -0.00444 -0.00434 -1.11544 D43 3.06942 0.00133 0.00025 -0.00640 -0.00528 3.06414 D44 3.06935 -0.00081 -0.00258 0.00632 0.00368 3.07304 D45 -1.16514 -0.00045 -0.00231 0.00797 0.00557 -1.15957 D46 0.95211 -0.00154 -0.00478 0.00604 0.00117 0.95328 D47 1.04717 0.00004 0.00217 -0.00507 -0.00287 1.04430 D48 3.09587 0.00040 0.00244 -0.00342 -0.00099 3.09488 D49 -1.07007 -0.00069 -0.00003 -0.00535 -0.00539 -1.07546 D50 -1.04208 -0.00006 -0.00062 0.00007 -0.00053 -1.04262 D51 1.00661 0.00030 -0.00035 0.00172 0.00135 1.00796 D52 3.12386 -0.00079 -0.00282 -0.00021 -0.00305 3.12082 D53 0.00372 -0.00025 0.00035 0.01191 0.01264 0.01636 D54 2.15955 0.00004 -0.00090 0.01257 0.01173 2.17128 D55 -2.05899 0.00097 -0.00057 0.02482 0.02453 -2.03447 D56 -2.14940 -0.00053 0.00172 0.01391 0.01569 -2.13371 D57 0.00643 -0.00025 0.00047 0.01457 0.01477 0.02120 D58 2.07107 0.00069 0.00080 0.02682 0.02758 2.09864 D59 2.06054 -0.00033 0.00334 0.01611 0.01972 2.08026 D60 -2.06682 -0.00004 0.00209 0.01677 0.01881 -2.04801 D61 -0.00218 0.00090 0.00242 0.02901 0.03161 0.02943 D62 2.06276 -0.00094 -0.00449 0.05994 0.05508 2.11783 D63 -1.07517 -0.00014 -0.00369 0.06598 0.06218 -1.01299 D64 -2.10552 -0.00120 -0.00552 0.05296 0.04734 -2.05818 D65 1.03974 -0.00040 -0.00472 0.05900 0.05444 1.09418 D66 0.00809 0.00000 -0.00562 0.05895 0.05283 0.06092 D67 -3.12983 0.00080 -0.00482 0.06499 0.05993 -3.06991 D68 -2.06059 -0.00104 0.00106 -0.10598 -0.10416 -2.16475 D69 1.00848 0.00172 0.01019 0.20199 0.21122 1.21970 D70 -0.00434 -0.00155 0.00149 -0.10898 -0.10675 -0.11109 D71 3.06473 0.00121 0.01062 0.19898 0.20863 -3.00983 D72 2.10633 -0.00036 0.00184 -0.10202 -0.09908 2.00725 D73 -1.10778 0.00241 0.01097 0.20594 0.21629 -0.89149 D74 0.00101 0.00007 0.00004 0.00630 0.00629 0.00729 D75 2.10326 0.00062 0.00212 0.00468 0.00676 2.11002 D76 -2.09793 0.00081 0.00180 0.00742 0.00921 -2.08872 D77 -2.10106 -0.00056 -0.00202 0.00442 0.00233 -2.09872 D78 0.00119 -0.00001 0.00006 0.00279 0.00281 0.00400 D79 2.08319 0.00018 -0.00026 0.00553 0.00526 2.08845 D80 2.10058 -0.00075 -0.00177 0.00129 -0.00050 2.10008 D81 -2.08035 -0.00020 0.00032 -0.00034 -0.00002 -2.08038 D82 0.00164 -0.00001 -0.00001 0.00241 0.00243 0.00407 D83 -0.01154 -0.00106 0.00705 -0.13579 -0.12871 -0.14025 D84 3.12668 -0.00180 0.00632 -0.14136 -0.13527 2.99141 D85 0.01004 0.00168 -0.00540 0.15577 0.14997 0.16001 D86 -3.06458 -0.00083 -0.01383 -0.12863 -0.14131 3.07729 Item Value Threshold Converged? Maximum Force 0.018020 0.000450 NO RMS Force 0.002332 0.000300 NO Maximum Displacement 0.172701 0.001800 NO RMS Displacement 0.030893 0.001200 NO Predicted change in Energy=-2.244987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278046 -0.832242 0.091716 2 6 0 1.665914 -0.290935 -0.174898 3 6 0 -0.061702 1.490340 0.535510 4 6 0 -0.606983 0.080769 0.462359 5 1 0 0.072314 -1.877616 -0.001780 6 1 0 -1.627990 -0.123308 0.706459 7 6 0 1.564545 0.805721 -1.268735 8 1 0 2.541437 1.224021 -1.462015 9 6 0 0.528278 1.855537 -0.852508 10 1 0 0.927715 2.859445 -0.835745 11 1 0 -0.822037 2.209725 0.798849 12 1 0 2.349069 -1.059016 -0.504160 13 6 0 1.121050 1.496562 1.541520 14 1 0 1.574428 2.480959 1.560442 15 1 0 0.739154 1.291898 2.531586 16 6 0 2.163201 0.414973 1.115942 17 1 0 3.130658 0.866737 0.929292 18 1 0 2.290582 -0.323417 1.894871 19 6 0 1.016843 0.215993 -2.554859 20 6 0 -0.559970 1.760537 -1.909010 21 8 0 -0.141319 0.889425 -2.898568 22 8 0 1.448943 -0.681212 -3.206902 23 8 0 -1.502896 2.471365 -2.058591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513365 0.000000 3 C 2.388884 2.581138 0.000000 4 C 1.324478 2.389628 1.513133 0.000000 5 H 1.069520 2.255457 3.413175 2.124180 0.000000 6 H 2.124492 3.413897 2.255292 1.069433 2.543665 7 C 2.487736 1.552227 2.523624 2.870153 3.321479 8 H 3.430050 2.172166 3.292015 3.863003 4.224808 9 C 2.859778 2.522045 1.551786 2.483444 3.855913 10 H 3.861452 3.302507 2.175715 3.429492 4.885382 11 H 3.311161 3.659424 1.079339 2.166086 4.259956 12 H 2.166941 1.079380 3.659500 3.312327 2.471053 13 C 2.869828 2.537344 1.552738 2.480959 3.855735 14 H 3.849034 3.271570 2.169962 3.424216 4.867654 15 H 3.267653 3.269449 2.159877 2.749657 4.111986 16 C 2.481611 1.553019 2.538407 2.865795 3.298041 17 H 3.424246 2.169082 3.276448 3.847822 4.213293 18 H 2.749650 2.162223 3.266621 3.257505 3.306589 19 C 2.940914 2.518428 3.512491 3.429096 3.434173 20 C 3.380485 3.488587 2.509373 2.906411 4.156136 21 O 3.475889 3.475301 3.487166 3.488065 4.011675 22 O 3.503525 3.064708 4.582939 4.274450 3.687722 23 O 4.325436 4.606512 3.125510 3.587869 5.062153 6 7 8 9 10 6 H 0.000000 7 C 3.867398 0.000000 8 H 4.888936 1.080116 0.000000 9 C 3.315976 1.532712 2.196160 0.000000 10 H 4.219815 2.193357 2.381371 1.080585 0.000000 11 H 2.470049 3.455706 4.170860 2.162356 2.481061 12 H 4.261237 2.162706 2.483294 3.454163 4.181451 13 C 3.298261 2.927709 3.333617 2.492311 2.747038 14 H 4.215089 3.287972 3.413246 2.703315 2.510618 15 H 3.307153 3.919193 4.381972 3.437186 3.719096 16 C 3.851045 2.489529 2.728275 2.936493 3.363176 17 H 4.865653 2.699585 2.488611 3.305287 3.455316 18 H 4.099704 3.436638 3.704885 3.924493 4.409567 19 C 4.212655 1.517192 2.129511 2.413462 3.154543 20 C 3.395618 2.415613 3.179053 1.519706 2.138388 21 O 4.028901 2.360791 3.061506 2.359681 3.046154 22 O 5.009308 2.445573 2.805011 3.581325 4.293055 23 O 3.793874 3.578748 4.274154 2.441219 2.748423 11 12 13 14 15 11 H 0.000000 12 H 4.736920 0.000000 13 C 2.199034 3.496258 0.000000 14 H 2.529158 4.170620 1.083950 0.000000 15 H 2.506412 4.163457 1.080723 1.747761 0.000000 16 C 3.497618 2.198163 1.561100 2.193748 2.191108 17 H 4.176654 2.524716 2.193178 2.329359 2.909880 18 H 4.160104 2.509956 2.192027 2.913630 2.328428 19 C 4.313213 2.757868 4.293138 4.730399 5.206400 20 C 2.757345 4.287888 3.847294 4.136637 4.650402 21 O 3.984653 3.966314 4.655811 5.035826 5.515776 22 O 5.436995 2.873634 5.234283 5.722118 6.109599 23 O 2.949066 5.451374 4.560278 4.750518 5.242867 16 17 18 19 20 16 C 0.000000 17 H 1.083929 0.000000 18 H 1.080821 1.747723 0.000000 19 C 3.850780 4.126863 4.659771 0.000000 20 C 4.286786 4.740841 5.190185 2.299799 0.000000 21 O 4.653194 5.035759 5.510189 1.383108 1.383231 22 O 4.516499 4.725718 5.183093 1.190314 3.417951 23 O 5.267512 5.742134 6.150702 3.417904 1.190278 21 22 23 21 O 0.000000 22 O 2.256304 0.000000 23 O 2.249886 4.468861 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934562 -0.669200 1.456052 2 6 0 1.050135 -1.281708 0.077011 3 6 0 1.039419 1.299239 0.106600 4 6 0 0.935398 0.655183 1.471863 5 1 0 0.880069 -1.288902 2.326036 6 1 0 0.878013 1.254589 2.355665 7 6 0 -0.119475 -0.752912 -0.795799 8 1 0 -0.046889 -1.159579 -1.793798 9 6 0 -0.133575 0.779451 -0.766294 10 1 0 -0.089682 1.221032 -1.751557 11 1 0 0.993847 2.376385 0.158099 12 1 0 1.014360 -2.360174 0.103324 13 6 0 2.350156 0.801831 -0.560896 14 1 0 2.414158 1.194778 -1.569084 15 1 0 3.193444 1.185851 -0.004699 16 6 0 2.360082 -0.759188 -0.573281 17 1 0 2.433035 -1.134431 -1.587565 18 1 0 3.205693 -1.142494 -0.019933 19 6 0 -1.450845 -1.159753 -0.192635 20 6 0 -1.455562 1.138495 -0.108310 21 8 0 -2.188224 -0.020460 0.074332 22 8 0 -1.856744 -2.252147 0.049787 23 8 0 -1.947262 2.215646 0.013086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2939191 0.9093619 0.6719623 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.2381999251 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_exo_HF_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.005951 -0.005515 -0.007910 Ang= -1.30 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.717455227 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003231422 0.005501138 0.002100527 2 6 0.001714229 0.000378036 -0.001691833 3 6 0.002772660 0.001545902 0.000792437 4 6 0.005408097 -0.003255654 -0.003111589 5 1 -0.001323135 -0.000736769 -0.000260041 6 1 -0.000974853 -0.001358228 -0.000116154 7 6 -0.002976153 -0.003317681 0.001909534 8 1 0.000889178 0.000700432 -0.000191363 9 6 -0.007754329 -0.011016200 0.007880663 10 1 -0.002113502 0.000876859 -0.001829334 11 1 0.000169049 0.000511606 0.001384264 12 1 0.000598125 -0.000445017 0.000903344 13 6 -0.000823504 0.000566507 0.000477916 14 1 0.000270580 0.000038995 -0.000171092 15 1 0.000342846 -0.000656245 0.000759062 16 6 0.000120231 0.000055313 -0.001023583 17 1 0.000032247 0.000304752 0.000052794 18 1 -0.000619275 -0.000173999 0.000652583 19 6 0.000450488 -0.000919578 -0.001792233 20 6 0.020780650 0.029989971 -0.021139800 21 8 -0.004757211 -0.010068811 0.005756180 22 8 -0.000392751 0.001805210 0.000712983 23 8 -0.008582244 -0.010326538 0.007944737 ------------------------------------------------------------------- Cartesian Forces: Max 0.029989971 RMS 0.006124749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007403313 RMS 0.001738461 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 2.85D-03 DEPred=-2.24D-03 R=-1.27D+00 Trust test=-1.27D+00 RLast= 5.45D-01 DXMaxT set to 1.16D+00 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00273 0.00406 0.00442 0.00678 Eigenvalues --- 0.01065 0.01337 0.02157 0.02261 0.02915 Eigenvalues --- 0.03553 0.03881 0.04462 0.04634 0.04707 Eigenvalues --- 0.04974 0.05029 0.05093 0.05309 0.05512 Eigenvalues --- 0.05682 0.06343 0.07601 0.07785 0.07819 Eigenvalues --- 0.08305 0.08424 0.09129 0.09194 0.10569 Eigenvalues --- 0.12227 0.14269 0.15886 0.16014 0.18681 Eigenvalues --- 0.20230 0.21834 0.24527 0.24640 0.25208 Eigenvalues --- 0.25373 0.27000 0.27147 0.27560 0.27671 Eigenvalues --- 0.27934 0.28163 0.28728 0.29748 0.29859 Eigenvalues --- 0.31301 0.31461 0.31511 0.31570 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31592 0.31651 Eigenvalues --- 0.39938 0.80057 0.82627 RFO step: Lambda=-3.26958692D-03 EMin= 2.30320972D-03 Quartic linear search produced a step of -0.72399. Iteration 1 RMS(Cart)= 0.02959522 RMS(Int)= 0.00389763 Iteration 2 RMS(Cart)= 0.00350076 RMS(Int)= 0.00075162 Iteration 3 RMS(Cart)= 0.00003058 RMS(Int)= 0.00075081 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00075081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85985 -0.00011 -0.00045 0.00213 0.00157 2.86142 R2 2.50290 -0.00599 0.01625 -0.07865 -0.06261 2.44029 R3 2.02110 0.00100 -0.00048 0.00673 0.00625 2.02735 R4 2.93328 -0.00148 0.00893 -0.02381 -0.01488 2.91841 R5 2.03973 0.00042 -0.00088 0.00476 0.00388 2.04362 R6 2.93478 0.00002 -0.00426 0.00634 0.00203 2.93682 R7 2.85941 0.00079 0.00006 0.00216 0.00216 2.86157 R8 2.93245 0.00047 0.01021 -0.02695 -0.01658 2.91587 R9 2.03966 0.00056 -0.00093 0.00500 0.00407 2.04373 R10 2.93425 0.00003 -0.00406 0.00578 0.00175 2.93600 R11 2.02094 0.00116 -0.00026 0.00625 0.00599 2.02692 R12 2.04112 0.00111 0.00141 0.00018 0.00158 2.04271 R13 2.89641 0.00131 -0.00071 0.01289 0.01245 2.90885 R14 2.86708 0.00017 0.00017 0.00138 0.00096 2.86803 R15 2.04201 0.00001 0.00049 0.00171 0.00219 2.04420 R16 2.87183 0.00002 -0.00264 0.00160 -0.00046 2.87137 R17 2.04837 0.00015 -0.00007 0.00157 0.00150 2.04987 R18 2.04227 0.00070 0.00149 -0.00103 0.00046 2.04273 R19 2.95005 -0.00023 -0.00650 0.01161 0.00508 2.95513 R20 2.04833 0.00015 -0.00008 0.00164 0.00156 2.04989 R21 2.04246 0.00052 0.00148 -0.00129 0.00019 2.04265 R22 2.61369 -0.00106 -0.00532 0.02003 0.01437 2.62806 R23 2.24937 -0.00189 -0.00896 0.03049 0.02153 2.27090 R24 2.61393 0.00050 -0.00632 0.02218 0.01619 2.63012 R25 2.24930 -0.00037 -0.00919 0.03233 0.02313 2.27243 A1 1.99933 0.00049 -0.00195 0.01244 0.01056 2.00989 A2 2.10670 0.00084 0.00012 0.00675 0.00725 2.11394 A3 2.17694 -0.00133 0.00168 -0.01967 -0.01762 2.15932 A4 1.89332 -0.00099 -0.00832 0.00069 -0.00764 1.88568 A5 1.96021 0.00057 0.00233 -0.00015 0.00215 1.96236 A6 1.88578 -0.00012 0.00522 -0.00635 -0.00111 1.88467 A7 1.90616 0.00037 0.00519 -0.00006 0.00507 1.91123 A8 1.86033 0.00063 0.00174 -0.00164 0.00012 1.86044 A9 1.95447 -0.00048 -0.00633 0.00726 0.00093 1.95540 A10 1.88915 -0.00130 -0.00667 0.00130 -0.00517 1.88397 A11 1.95932 0.00068 0.00257 0.00068 0.00321 1.96254 A12 1.88552 -0.00020 0.00598 -0.00606 -0.00022 1.88530 A13 1.90626 -0.00002 0.00447 0.00229 0.00662 1.91288 A14 1.86395 0.00162 0.00009 -0.00426 -0.00414 1.85981 A15 1.95610 -0.00077 -0.00663 0.00566 -0.00094 1.95516 A16 1.99861 0.00119 -0.00169 0.01321 0.01154 2.01016 A17 2.17764 -0.00181 0.00169 -0.02071 -0.01877 2.15887 A18 2.10689 0.00061 -0.00027 0.00725 0.00723 2.11412 A19 1.91840 -0.00048 0.00364 -0.01113 -0.00763 1.91077 A20 1.91421 0.00074 0.00122 -0.00296 -0.00164 1.91257 A21 1.92444 -0.00080 -0.00393 0.00606 0.00181 1.92625 A22 1.97667 -0.00024 -0.00483 0.01214 0.00751 1.98418 A23 1.90217 0.00059 0.00560 -0.01610 -0.01035 1.89182 A24 1.82592 0.00019 -0.00208 0.01316 0.01099 1.83692 A25 1.91639 -0.00158 -0.00087 0.00087 -0.00030 1.91609 A26 1.92336 -0.00019 0.00148 -0.00951 -0.00809 1.91527 A27 1.91226 0.00351 0.00896 -0.00891 -0.00024 1.91202 A28 1.97211 0.00150 -0.00086 0.00823 0.00761 1.97973 A29 1.82610 -0.00046 -0.00263 0.00809 0.00600 1.83210 A30 1.91088 -0.00267 -0.00594 0.00161 -0.00449 1.90639 A31 1.91086 0.00015 -0.00294 0.00919 0.00623 1.91709 A32 1.90035 0.00077 0.00270 -0.00704 -0.00438 1.89596 A33 1.90615 -0.00073 0.00241 -0.00444 -0.00200 1.90415 A34 1.87947 0.00002 -0.00103 0.00458 0.00358 1.88305 A35 1.93343 0.00045 -0.00121 0.00434 0.00313 1.93656 A36 1.93311 -0.00062 0.00003 -0.00652 -0.00654 1.92658 A37 1.90472 0.00032 0.00332 -0.00486 -0.00160 1.90312 A38 1.90934 0.00012 -0.00194 0.00956 0.00762 1.91697 A39 1.90310 -0.00002 0.00041 -0.00567 -0.00527 1.89783 A40 1.93266 -0.00003 -0.00012 0.00325 0.00314 1.93580 A41 1.93429 -0.00064 -0.00084 -0.00669 -0.00755 1.92673 A42 1.87931 0.00026 -0.00092 0.00460 0.00370 1.88301 A43 1.90042 0.00011 0.00724 -0.02114 -0.01650 1.88393 A44 2.24759 -0.00005 -0.00189 0.00323 -0.00069 2.24690 A45 2.13512 -0.00007 -0.00532 0.01671 0.00942 2.14454 A46 1.89650 0.00043 0.01030 -0.01853 -0.01136 1.88515 A47 2.23612 0.00231 0.00377 0.01813 0.01662 2.25274 A48 2.12463 0.00005 0.00304 0.02012 0.01802 2.14265 A49 1.96307 0.00063 -0.00365 0.02632 0.02339 1.98645 D1 -1.00130 -0.00049 -0.00284 0.00812 0.00519 -0.99610 D2 -3.10987 -0.00065 -0.00517 0.00783 0.00267 -3.10721 D3 1.00900 -0.00033 -0.00242 0.00323 0.00084 1.00984 D4 2.16204 -0.00032 -0.04013 0.03200 -0.00829 2.15375 D5 0.05347 -0.00047 -0.04245 0.03171 -0.01082 0.04265 D6 -2.11084 -0.00016 -0.03970 0.02712 -0.01265 -2.12349 D7 0.00901 -0.00010 -0.00702 -0.00164 -0.00866 0.00035 D8 -3.12305 0.00029 -0.03623 0.02741 -0.00869 -3.13174 D9 3.12785 -0.00025 0.03203 -0.02623 0.00559 3.13344 D10 -0.00421 0.00014 0.00282 0.00283 0.00556 0.00135 D11 3.12004 -0.00032 0.01050 -0.00656 0.00408 3.12412 D12 0.93599 -0.00020 0.01327 -0.01220 0.00097 0.93696 D13 -1.06572 -0.00040 0.01728 -0.02979 -0.01239 -1.07811 D14 -1.02146 -0.00002 0.01132 -0.00635 0.00504 -1.01642 D15 3.07767 0.00010 0.01408 -0.01199 0.00193 3.07960 D16 1.07596 -0.00010 0.01809 -0.02958 -0.01143 1.06453 D17 1.09322 -0.00002 0.00766 0.00134 0.00907 1.10229 D18 -1.09084 0.00010 0.01042 -0.00430 0.00596 -1.08488 D19 -3.09255 -0.00010 0.01443 -0.02188 -0.00740 -3.09995 D20 -0.96165 0.00076 0.00573 0.00875 0.01449 -0.94717 D21 -3.07862 0.00052 0.00502 0.00186 0.00687 -3.07175 D22 1.15345 0.00016 0.00700 -0.00589 0.00111 1.15456 D23 1.07021 -0.00013 -0.00048 0.00558 0.00513 1.07534 D24 -1.04675 -0.00037 -0.00118 -0.00132 -0.00248 -1.04924 D25 -3.09787 -0.00073 0.00080 -0.00907 -0.00824 -3.10611 D26 -3.12941 0.00045 0.00333 0.00860 0.01192 -3.11749 D27 1.03681 0.00021 0.00262 0.00170 0.00431 1.04112 D28 -1.01430 -0.00015 0.00460 -0.00605 -0.00145 -1.01576 D29 0.99299 0.00116 0.01053 -0.00827 0.00242 0.99541 D30 -2.15770 0.00078 0.03841 -0.03619 0.00229 -2.15541 D31 3.09832 0.00069 0.01323 -0.00411 0.00922 3.10754 D32 -0.05238 0.00031 0.04110 -0.03204 0.00909 -0.04329 D33 -1.01927 0.00003 0.01081 -0.00080 0.01002 -1.00924 D34 2.11322 -0.00035 0.03868 -0.02873 0.00989 2.12311 D35 -0.95852 -0.00019 -0.00122 0.01984 0.01855 -0.93997 D36 3.14143 -0.00085 -0.00054 0.01539 0.01472 -3.12704 D37 1.03782 0.00034 0.00014 0.02505 0.02544 1.06325 D38 -3.09656 -0.00020 -0.00292 0.01680 0.01380 -3.08277 D39 1.00339 -0.00087 -0.00225 0.01235 0.00996 1.01335 D40 -1.10022 0.00033 -0.00156 0.02201 0.02068 -1.07954 D41 1.06780 -0.00023 0.00247 0.01123 0.01364 1.08144 D42 -1.11544 -0.00090 0.00314 0.00678 0.00981 -1.10563 D43 3.06414 0.00030 0.00383 0.01645 0.02053 3.08467 D44 3.07304 -0.00067 -0.00267 -0.00061 -0.00317 3.06986 D45 -1.15957 -0.00012 -0.00403 0.00608 0.00214 -1.15743 D46 0.95328 -0.00085 -0.00085 -0.00890 -0.00967 0.94361 D47 1.04430 0.00011 0.00208 0.00307 0.00505 1.04934 D48 3.09488 0.00065 0.00072 0.00977 0.01036 3.10524 D49 -1.07546 -0.00008 0.00390 -0.00522 -0.00146 -1.07691 D50 -1.04262 -0.00045 0.00038 -0.00027 0.00013 -1.04249 D51 1.00796 0.00009 -0.00098 0.00642 0.00544 1.01341 D52 3.12082 -0.00064 0.00221 -0.00857 -0.00638 3.11444 D53 0.01636 0.00053 -0.00915 -0.00490 -0.01400 0.00237 D54 2.17128 0.00017 -0.00849 -0.01075 -0.01932 2.15196 D55 -2.03447 -0.00255 -0.01776 0.00069 -0.01683 -2.05129 D56 -2.13371 0.00077 -0.01136 0.00317 -0.00816 -2.14187 D57 0.02120 0.00041 -0.01070 -0.00268 -0.01348 0.00772 D58 2.09864 -0.00231 -0.01996 0.00876 -0.01099 2.08765 D59 2.08026 0.00006 -0.01428 0.00792 -0.00664 2.07362 D60 -2.04801 -0.00030 -0.01362 0.00207 -0.01197 -2.05997 D61 0.02943 -0.00302 -0.02288 0.01351 -0.00947 0.01996 D62 2.11783 0.00040 -0.03988 -0.03453 -0.07367 2.04416 D63 -1.01299 0.00107 -0.04501 0.09345 0.04856 -0.96443 D64 -2.05818 -0.00031 -0.03428 -0.05471 -0.08843 -2.14661 D65 1.09418 0.00036 -0.03941 0.07327 0.03380 1.12798 D66 0.06092 -0.00018 -0.03825 -0.04133 -0.07882 -0.01790 D67 -3.06991 0.00049 -0.04339 0.08665 0.04341 -3.02649 D68 -2.16475 0.00577 0.07541 0.01813 0.09265 -2.07210 D69 1.21970 -0.00700 -0.15292 -0.07452 -0.22779 0.99191 D70 -0.11109 0.00537 0.07728 0.01921 0.09542 -0.01567 D71 -3.00983 -0.00740 -0.15104 -0.07344 -0.22502 3.04833 D72 2.00725 0.00549 0.07173 0.03442 0.10552 2.11277 D73 -0.89149 -0.00729 -0.15659 -0.05824 -0.21492 -1.10641 D74 0.00729 -0.00026 -0.00455 -0.00051 -0.00505 0.00225 D75 2.11002 0.00007 -0.00489 0.01024 0.00535 2.11537 D76 -2.08872 -0.00005 -0.00667 0.01377 0.00709 -2.08162 D77 -2.09872 -0.00025 -0.00169 -0.01178 -0.01347 -2.11219 D78 0.00400 0.00008 -0.00203 -0.00103 -0.00307 0.00093 D79 2.08845 -0.00004 -0.00381 0.00250 -0.00132 2.08712 D80 2.10008 -0.00016 0.00036 -0.01609 -0.01571 2.08437 D81 -2.08038 0.00017 0.00002 -0.00534 -0.00531 -2.08569 D82 0.00407 0.00005 -0.00176 -0.00181 -0.00357 0.00050 D83 -0.14025 0.00378 0.09318 0.05506 0.14887 0.00862 D84 2.99141 0.00317 0.09793 -0.06309 0.03533 3.02674 D85 0.16001 -0.00579 -0.10858 -0.04593 -0.15526 0.00476 D86 3.07729 0.00639 0.10231 0.03980 0.14067 -3.06522 Item Value Threshold Converged? Maximum Force 0.007403 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.179582 0.001800 NO RMS Displacement 0.031378 0.001200 NO Predicted change in Energy=-2.309879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269527 -0.805311 0.077880 2 6 0 1.667650 -0.284739 -0.181047 3 6 0 -0.055233 1.501825 0.520377 4 6 0 -0.593000 0.089189 0.429299 5 1 0 0.038767 -1.848220 -0.022378 6 1 0 -1.618760 -0.129235 0.654202 7 6 0 1.577727 0.806065 -1.270586 8 1 0 2.563255 1.207042 -1.461404 9 6 0 0.547669 1.870328 -0.851340 10 1 0 0.954765 2.871863 -0.814281 11 1 0 -0.820590 2.218765 0.784677 12 1 0 2.344630 -1.063470 -0.504740 13 6 0 1.120627 1.503923 1.535866 14 1 0 1.575665 2.488011 1.570237 15 1 0 0.728240 1.284985 2.519018 16 6 0 2.164597 0.419482 1.112139 17 1 0 3.137580 0.866083 0.937351 18 1 0 2.274677 -0.321998 1.890907 19 6 0 1.041219 0.218655 -2.563070 20 6 0 -0.535110 1.809346 -1.915597 21 8 0 -0.167085 0.844934 -2.849175 22 8 0 1.457019 -0.715764 -3.194001 23 8 0 -1.584558 2.394501 -1.963560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514196 0.000000 3 C 2.371529 2.579173 0.000000 4 C 1.291347 2.371262 1.514275 0.000000 5 H 1.072828 2.263385 3.395029 2.087270 0.000000 6 H 2.086828 3.394454 2.263379 1.072602 2.481948 7 C 2.475133 1.544355 2.521545 2.848785 3.312348 8 H 3.417624 2.160285 3.297095 3.845296 4.216451 9 C 2.846025 2.519516 1.543014 2.472573 3.843664 10 H 3.845402 3.297473 2.162964 3.418383 4.872920 11 H 3.291345 3.659439 1.081494 2.170987 4.234407 12 H 2.170748 1.081435 3.659364 3.291006 2.483045 13 C 2.860535 2.538964 1.553663 2.482435 3.851676 14 H 3.844359 3.280792 2.175913 3.429168 4.868406 15 H 3.246369 3.261423 2.157641 2.746367 4.092803 16 C 2.482157 1.554096 2.539546 2.860019 3.308890 17 H 3.428991 2.176212 3.282086 3.844334 4.229794 18 H 2.746141 2.159367 3.260854 3.244834 3.315012 19 C 2.935751 2.513932 3.515165 3.411994 3.425200 20 C 3.384940 3.499429 2.501763 2.908750 4.158292 21 O 3.388450 3.429478 3.434807 3.391304 3.909761 22 O 3.481862 3.050907 4.582708 4.240144 3.654187 23 O 4.224205 4.575209 3.050517 3.467481 4.940046 6 7 8 9 10 6 H 0.000000 7 C 3.846703 0.000000 8 H 4.873467 1.080954 0.000000 9 C 3.310336 1.539299 2.207876 0.000000 10 H 4.217353 2.205407 2.403672 1.081746 0.000000 11 H 2.483385 3.460022 4.185555 2.161039 2.476911 12 H 4.233722 2.160977 2.473505 3.457798 4.185019 13 C 3.308894 2.927818 3.339602 2.482194 2.724328 14 H 4.230065 3.301397 3.436140 2.702284 2.493749 15 H 3.314508 3.913067 4.383733 3.425572 3.698700 16 C 3.850271 2.484199 2.720717 2.928252 3.344991 17 H 4.867607 2.704021 2.490005 3.303870 3.443261 18 H 4.089676 3.428310 3.695840 3.912643 4.388732 19 C 4.188957 1.517698 2.123011 2.429329 3.178877 20 C 3.396507 2.426250 3.188876 1.519464 2.135783 21 O 3.915357 2.353257 3.084119 2.356618 3.083469 22 O 4.961159 2.455617 2.814753 3.605946 4.334328 23 O 3.636357 3.606021 4.343567 2.461338 2.827876 11 12 13 14 15 11 H 0.000000 12 H 4.738595 0.000000 13 C 2.200820 3.500537 0.000000 14 H 2.536067 4.184477 1.084744 0.000000 15 H 2.505745 4.155848 1.080967 1.750882 0.000000 16 C 3.500856 2.201330 1.563787 2.198979 2.188955 17 H 4.185710 2.536054 2.198444 2.338968 2.912399 18 H 4.154504 2.508744 2.189035 2.913349 2.316978 19 C 4.321364 2.753080 4.296452 4.745507 5.202176 20 C 2.746015 4.305402 3.840227 4.131222 4.640777 21 O 3.939462 3.930279 4.617473 5.026736 5.460105 22 O 5.443238 2.853222 5.235629 5.742492 6.096942 23 O 2.857856 5.433621 4.511889 4.741675 5.164646 16 17 18 19 20 16 C 0.000000 17 H 1.084757 0.000000 18 H 1.080921 1.750831 0.000000 19 C 3.848308 4.131203 4.653133 0.000000 20 C 4.288044 4.745282 5.189124 2.331165 0.000000 21 O 4.616250 5.025836 5.458234 1.390712 1.391798 22 O 4.509134 4.732292 5.165260 1.201708 3.461080 23 O 5.236105 5.748907 6.093438 3.462430 1.202518 21 22 23 21 O 0.000000 22 O 2.278683 0.000000 23 O 2.279189 4.520943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874281 -0.635882 1.462716 2 6 0 1.021600 -1.290897 0.105498 3 6 0 1.033012 1.288172 0.085410 4 6 0 0.880238 0.655412 1.452635 5 1 0 0.781230 -1.224073 2.355090 6 1 0 0.793869 1.257769 2.335914 7 6 0 -0.116414 -0.773556 -0.801319 8 1 0 -0.022829 -1.214114 -1.783974 9 6 0 -0.109428 0.765700 -0.810551 10 1 0 -0.019293 1.189490 -1.801738 11 1 0 0.998563 2.368422 0.124184 12 1 0 0.976856 -2.369981 0.160976 13 6 0 2.357850 0.769578 -0.538874 14 1 0 2.461382 1.148309 -1.550069 15 1 0 3.185715 1.148303 0.043961 16 6 0 2.352298 -0.794139 -0.525128 17 1 0 2.454049 -1.190559 -1.529715 18 1 0 3.177113 -1.168566 0.064682 19 6 0 -1.466773 -1.163142 -0.228467 20 6 0 -1.447836 1.167903 -0.214172 21 8 0 -2.153318 0.005521 0.082920 22 8 0 -1.872444 -2.255710 0.064495 23 8 0 -1.856692 2.265202 0.059360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2793663 0.9263548 0.6775819 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.2078365948 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.10D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_exo_HF_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000672 0.000439 -0.001366 Ang= -0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.005221 0.005957 0.006580 Ang= 1.18 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.718034813 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0019 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 0.024988711 -0.028726818 -0.010083969 2 6 0.002096954 -0.003157034 0.000359362 3 6 -0.000868340 0.001361813 0.003412092 4 6 -0.027477921 0.025604224 0.011709739 5 1 0.001584019 0.000825608 -0.000547124 6 1 0.000531963 0.001730448 -0.000208186 7 6 0.003689692 0.004854914 -0.005012004 8 1 0.000308098 0.002517683 0.001390440 9 6 0.000349915 0.003005640 -0.005167193 10 1 0.001045345 -0.000329349 -0.000644155 11 1 0.001244715 -0.000766111 0.000320521 12 1 -0.000398151 0.000871215 0.001163354 13 6 -0.000799801 -0.000980322 0.000145726 14 1 -0.000231409 -0.000631243 -0.000425892 15 1 0.000431106 0.000020786 0.000782812 16 6 -0.001082401 -0.000079521 -0.000560206 17 1 -0.000747996 -0.000133140 -0.000201680 18 1 0.000206099 -0.000088652 0.000590988 19 6 -0.009734588 -0.019663126 0.003400120 20 6 -0.014250528 -0.002516698 -0.000087005 21 8 0.001620849 0.004362014 -0.005604872 22 8 -0.006928486 0.023588518 0.007504845 23 8 0.024422152 -0.011670850 -0.002237714 ------------------------------------------------------------------- Cartesian Forces: Max 0.028726818 RMS 0.008852009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034003873 RMS 0.004529217 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 6 DE= 2.27D-03 DEPred=-2.31D-03 R=-9.82D-01 Trust test=-9.82D-01 RLast= 3.01D-01 DXMaxT set to 5.78D-01 ITU= -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66864. Iteration 1 RMS(Cart)= 0.01385830 RMS(Int)= 0.00025998 Iteration 2 RMS(Cart)= 0.00023931 RMS(Int)= 0.00008839 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86142 -0.00241 -0.00146 0.00000 -0.00147 2.85994 R2 2.44029 0.03400 0.05687 0.00000 0.05685 2.49714 R3 2.02735 -0.00109 -0.00462 0.00000 -0.00462 2.02273 R4 2.91841 0.00437 0.01820 0.00000 0.01817 2.93658 R5 2.04362 -0.00122 -0.00341 0.00000 -0.00341 2.04021 R6 2.93682 0.00029 -0.00529 0.00000 -0.00529 2.93153 R7 2.86157 -0.00205 -0.00138 0.00000 -0.00139 2.86017 R8 2.91587 0.00572 0.02051 0.00000 0.02053 2.93641 R9 2.04373 -0.00131 -0.00358 0.00000 -0.00358 2.04015 R10 2.93600 0.00058 -0.00492 0.00000 -0.00490 2.93110 R11 2.02692 -0.00090 -0.00424 0.00000 -0.00424 2.02268 R12 2.04271 0.00097 0.00024 0.00000 0.00024 2.04295 R13 2.90885 -0.00381 -0.00898 0.00000 -0.00897 2.89988 R14 2.86803 -0.00079 -0.00048 0.00000 -0.00059 2.86744 R15 2.04420 0.00007 -0.00102 0.00000 -0.00102 2.04319 R16 2.87137 -0.00139 -0.00214 0.00000 -0.00202 2.86935 R17 2.04987 -0.00068 -0.00107 0.00000 -0.00107 2.04880 R18 2.04273 0.00055 0.00107 0.00000 0.00107 2.04380 R19 2.95513 0.00275 -0.00940 0.00000 -0.00936 2.94577 R20 2.04989 -0.00069 -0.00112 0.00000 -0.00112 2.04877 R21 2.04265 0.00051 0.00124 0.00000 0.00124 2.04388 R22 2.62806 -0.00738 -0.01452 0.00000 -0.01460 2.61347 R23 2.27090 -0.02468 -0.02267 0.00000 -0.02267 2.24822 R24 2.63012 -0.00793 -0.01666 0.00000 -0.01661 2.61350 R25 2.27243 -0.02690 -0.02396 0.00000 -0.02396 2.24847 A1 2.00989 -0.00380 -0.00886 0.00000 -0.00885 2.00104 A2 2.11394 0.00039 -0.00473 0.00000 -0.00466 2.10928 A3 2.15932 0.00341 0.01334 0.00000 0.01341 2.17273 A4 1.88568 0.00159 -0.00257 0.00000 -0.00256 1.88312 A5 1.96236 -0.00224 0.00071 0.00000 0.00070 1.96306 A6 1.88467 0.00102 0.00557 0.00000 0.00555 1.89023 A7 1.91123 0.00169 0.00140 0.00000 0.00140 1.91263 A8 1.86044 -0.00342 0.00152 0.00000 0.00151 1.86195 A9 1.95540 0.00130 -0.00647 0.00000 -0.00645 1.94895 A10 1.88397 0.00149 -0.00270 0.00000 -0.00266 1.88131 A11 1.96254 -0.00226 0.00023 0.00000 0.00023 1.96276 A12 1.88530 0.00091 0.00567 0.00000 0.00563 1.89093 A13 1.91288 0.00140 -0.00030 0.00000 -0.00033 1.91255 A14 1.85981 -0.00285 0.00285 0.00000 0.00285 1.86266 A15 1.95516 0.00128 -0.00549 0.00000 -0.00547 1.94969 A16 2.01016 -0.00357 -0.00928 0.00000 -0.00927 2.00089 A17 2.15887 0.00336 0.01411 0.00000 0.01419 2.17306 A18 2.11412 0.00022 -0.00508 0.00000 -0.00501 2.10911 A19 1.91077 -0.00115 0.00846 0.00000 0.00845 1.91921 A20 1.91257 0.00318 0.00222 0.00000 0.00228 1.91484 A21 1.92625 0.00057 -0.00484 0.00000 -0.00483 1.92142 A22 1.98418 -0.00205 -0.00948 0.00000 -0.00948 1.97470 A23 1.89182 0.00277 0.01210 0.00000 0.01217 1.90399 A24 1.83692 -0.00331 -0.00927 0.00000 -0.00935 1.82756 A25 1.91609 0.00171 -0.00060 0.00000 -0.00063 1.91546 A26 1.91527 -0.00083 0.00677 0.00000 0.00677 1.92204 A27 1.91202 0.00221 0.00844 0.00000 0.00848 1.92050 A28 1.97973 -0.00143 -0.00588 0.00000 -0.00586 1.97387 A29 1.83210 -0.00273 -0.00644 0.00000 -0.00643 1.82567 A30 1.90639 0.00115 -0.00249 0.00000 -0.00248 1.90391 A31 1.91709 -0.00074 -0.00688 0.00000 -0.00689 1.91020 A32 1.89596 0.00012 0.00543 0.00000 0.00545 1.90141 A33 1.90415 0.00153 0.00356 0.00000 0.00357 1.90772 A34 1.88305 0.00024 -0.00334 0.00000 -0.00335 1.87970 A35 1.93656 -0.00177 -0.00321 0.00000 -0.00321 1.93335 A36 1.92658 0.00063 0.00440 0.00000 0.00442 1.93099 A37 1.90312 0.00207 0.00413 0.00000 0.00412 1.90724 A38 1.91697 -0.00082 -0.00689 0.00000 -0.00688 1.91008 A39 1.89783 -0.00032 0.00391 0.00000 0.00393 1.90176 A40 1.93580 -0.00193 -0.00221 0.00000 -0.00222 1.93358 A41 1.92673 0.00062 0.00428 0.00000 0.00430 1.93104 A42 1.88301 0.00037 -0.00332 0.00000 -0.00333 1.87968 A43 1.88393 0.00593 0.01772 0.00000 0.01800 1.90192 A44 2.24690 0.00055 -0.00128 0.00000 -0.00060 2.24630 A45 2.14454 -0.00568 -0.01121 0.00000 -0.01053 2.13401 A46 1.88515 0.00593 0.01711 0.00000 0.01717 1.90232 A47 2.25274 -0.00059 -0.00764 0.00000 -0.00766 2.24508 A48 2.14265 -0.00511 -0.00924 0.00000 -0.00927 2.13339 A49 1.98645 -0.00579 -0.01900 0.00000 -0.01919 1.96727 D1 -0.99610 0.00194 -0.00609 0.00000 -0.00608 -1.00219 D2 -3.10721 0.00016 -0.00655 0.00000 -0.00655 -3.11376 D3 1.00984 -0.00073 -0.00279 0.00000 -0.00280 1.00704 D4 2.15375 0.00151 -0.03152 0.00000 -0.03154 2.12221 D5 0.04265 -0.00028 -0.03197 0.00000 -0.03201 0.01064 D6 -2.12349 -0.00116 -0.02821 0.00000 -0.02826 -2.15175 D7 0.00035 0.00011 -0.00069 0.00000 -0.00068 -0.00033 D8 -3.13174 -0.00046 -0.02765 0.00000 -0.02752 3.12393 D9 3.13344 0.00054 0.02584 0.00000 0.02573 -3.12401 D10 0.00135 -0.00003 -0.00112 0.00000 -0.00110 0.00025 D11 3.12412 0.00046 0.00697 0.00000 0.00696 3.13108 D12 0.93696 0.00166 0.01160 0.00000 0.01157 0.94853 D13 -1.07811 0.00350 0.02424 0.00000 0.02429 -1.05382 D14 -1.01642 -0.00025 0.00708 0.00000 0.00707 -1.00935 D15 3.07960 0.00095 0.01171 0.00000 0.01168 3.09128 D16 1.06453 0.00279 0.02435 0.00000 0.02440 1.08892 D17 1.10229 0.00023 0.00101 0.00000 0.00101 1.10330 D18 -1.08488 0.00143 0.00564 0.00000 0.00562 -1.07926 D19 -3.09995 0.00327 0.01828 0.00000 0.01834 -3.08161 D20 -0.94717 -0.00273 -0.00440 0.00000 -0.00440 -0.95157 D21 -3.07175 -0.00115 0.00004 0.00000 0.00004 -3.07170 D22 1.15456 -0.00094 0.00572 0.00000 0.00572 1.16028 D23 1.07534 -0.00212 -0.00387 0.00000 -0.00388 1.07147 D24 -1.04924 -0.00054 0.00057 0.00000 0.00057 -1.04867 D25 -3.10611 -0.00033 0.00625 0.00000 0.00624 -3.09987 D26 -3.11749 -0.00149 -0.00490 0.00000 -0.00491 -3.12239 D27 1.04112 0.00009 -0.00046 0.00000 -0.00046 1.04065 D28 -1.01576 0.00031 0.00522 0.00000 0.00521 -1.01055 D29 0.99541 -0.00171 0.00811 0.00000 0.00812 1.00354 D30 -2.15541 -0.00114 0.03394 0.00000 0.03399 -2.12142 D31 3.10754 -0.00036 0.00605 0.00000 0.00606 3.11360 D32 -0.04329 0.00021 0.03188 0.00000 0.03193 -0.01136 D33 -1.00924 0.00041 0.00328 0.00000 0.00329 -1.00595 D34 2.12311 0.00098 0.02911 0.00000 0.02916 2.15228 D35 -0.93997 -0.00222 -0.01353 0.00000 -0.01352 -0.95349 D36 -3.12704 -0.00103 -0.01034 0.00000 -0.01034 -3.13738 D37 1.06325 -0.00330 -0.01688 0.00000 -0.01684 1.04641 D38 -3.08277 -0.00126 -0.01192 0.00000 -0.01192 -3.09469 D39 1.01335 -0.00006 -0.00874 0.00000 -0.00875 1.00460 D40 -1.07954 -0.00233 -0.01527 0.00000 -0.01525 -1.09479 D41 1.08144 -0.00188 -0.00684 0.00000 -0.00685 1.07459 D42 -1.10563 -0.00069 -0.00366 0.00000 -0.00368 -1.10931 D43 3.08467 -0.00296 -0.01020 0.00000 -0.01018 3.07449 D44 3.06986 0.00112 -0.00034 0.00000 -0.00034 3.06953 D45 -1.15743 0.00106 -0.00516 0.00000 -0.00514 -1.16257 D46 0.94361 0.00280 0.00569 0.00000 0.00570 0.94930 D47 1.04934 0.00040 -0.00145 0.00000 -0.00146 1.04788 D48 3.10524 0.00033 -0.00627 0.00000 -0.00627 3.09897 D49 -1.07691 0.00207 0.00458 0.00000 0.00457 -1.07234 D50 -1.04249 -0.00023 0.00027 0.00000 0.00027 -1.04222 D51 1.01341 -0.00030 -0.00454 0.00000 -0.00453 1.00887 D52 3.11444 0.00144 0.00630 0.00000 0.00631 3.12075 D53 0.00237 0.00048 0.00091 0.00000 0.00092 0.00329 D54 2.15196 -0.00032 0.00508 0.00000 0.00509 2.15704 D55 -2.05129 -0.00146 -0.00515 0.00000 -0.00518 -2.05647 D56 -2.14187 0.00104 -0.00503 0.00000 -0.00505 -2.14692 D57 0.00772 0.00023 -0.00086 0.00000 -0.00089 0.00683 D58 2.08765 -0.00091 -0.01109 0.00000 -0.01115 2.07650 D59 2.07362 0.00092 -0.00874 0.00000 -0.00876 2.06486 D60 -2.05997 0.00011 -0.00457 0.00000 -0.00459 -2.06457 D61 0.01996 -0.00103 -0.01480 0.00000 -0.01486 0.00510 D62 2.04416 0.00403 0.01243 0.00000 0.01235 2.05651 D63 -0.96443 -0.00230 -0.07404 0.00000 -0.07400 -1.03844 D64 -2.14661 0.00468 0.02747 0.00000 0.02739 -2.11922 D65 1.12798 -0.00165 -0.05900 0.00000 -0.05896 1.06902 D66 -0.01790 0.00187 0.01738 0.00000 0.01732 -0.00058 D67 -3.02649 -0.00446 -0.06910 0.00000 -0.06904 -3.09553 D68 -2.07210 -0.00194 0.00769 0.00000 0.00764 -2.06446 D69 0.99191 0.00129 0.01108 0.00000 0.01108 1.00299 D70 -0.01567 -0.00033 0.00757 0.00000 0.00753 -0.00814 D71 3.04833 0.00290 0.01096 0.00000 0.01097 3.05931 D72 2.11277 -0.00299 -0.00430 0.00000 -0.00436 2.10841 D73 -1.10641 0.00024 -0.00092 0.00000 -0.00092 -1.10733 D74 0.00225 -0.00014 -0.00083 0.00000 -0.00083 0.00142 D75 2.11537 -0.00102 -0.00810 0.00000 -0.00810 2.10727 D76 -2.08162 -0.00140 -0.01090 0.00000 -0.01090 -2.09253 D77 -2.11219 0.00091 0.00744 0.00000 0.00744 -2.10475 D78 0.00093 0.00003 0.00017 0.00000 0.00017 0.00110 D79 2.08712 -0.00036 -0.00263 0.00000 -0.00263 2.08450 D80 2.08437 0.00134 0.01084 0.00000 0.01083 2.09520 D81 -2.08569 0.00046 0.00357 0.00000 0.00356 -2.08213 D82 0.00050 0.00007 0.00076 0.00000 0.00076 0.00126 D83 0.00862 -0.00225 -0.01348 0.00000 -0.01349 -0.00487 D84 3.02674 0.00413 0.06682 0.00000 0.06694 3.09368 D85 0.00476 0.00165 0.00353 0.00000 0.00359 0.00835 D86 -3.06522 -0.00153 0.00043 0.00000 0.00044 -3.06478 Item Value Threshold Converged? Maximum Force 0.034004 0.000450 NO RMS Force 0.004529 0.000300 NO Maximum Displacement 0.069386 0.001800 NO RMS Displacement 0.013904 0.001200 NO Predicted change in Energy=-7.697347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276399 -0.820833 0.080177 2 6 0 1.670905 -0.289157 -0.171030 3 6 0 -0.054666 1.501292 0.530669 4 6 0 -0.606259 0.094840 0.438837 5 1 0 0.053672 -1.859875 -0.048278 6 1 0 -1.638646 -0.103925 0.639664 7 6 0 1.573946 0.804938 -1.270291 8 1 0 2.553738 1.216345 -1.469007 9 6 0 0.546973 1.866726 -0.854622 10 1 0 0.957212 2.866778 -0.829924 11 1 0 -0.810476 2.224014 0.798918 12 1 0 2.355993 -1.061005 -0.488060 13 6 0 1.121674 1.499221 1.541629 14 1 0 1.577513 2.482589 1.567034 15 1 0 0.734952 1.290451 2.529848 16 6 0 2.162314 0.418214 1.119189 17 1 0 3.131896 0.867888 0.937207 18 1 0 2.283646 -0.320004 1.900291 19 6 0 1.016626 0.209980 -2.550088 20 6 0 -0.529068 1.797754 -1.923686 21 8 0 -0.179944 0.834131 -2.852260 22 8 0 1.453458 -0.679046 -3.209041 23 8 0 -1.562580 2.384944 -1.976401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513417 0.000000 3 C 2.388475 2.583734 0.000000 4 C 1.321430 2.388486 1.513538 0.000000 5 H 1.070381 2.257801 3.412384 2.119835 0.000000 6 H 2.119995 3.412428 2.257786 1.070356 2.533884 7 C 2.480025 1.553969 2.526013 2.859835 3.302390 8 H 3.425834 2.175011 3.299040 3.857878 4.210930 9 C 2.858327 2.525540 1.553879 2.478419 3.844618 10 H 3.858791 3.302033 2.177076 3.426053 4.875306 11 H 3.311945 3.662523 1.079599 2.169043 4.259418 12 H 2.169168 1.079631 3.662574 3.312107 2.476346 13 C 2.869318 2.536365 1.551071 2.484792 3.866777 14 H 3.849187 3.272944 2.168180 3.426811 4.877327 15 H 3.266294 3.265870 2.159784 2.756929 4.127400 16 C 2.484243 1.551297 2.536615 2.869224 3.316481 17 H 3.426389 2.168280 3.274241 3.849647 4.229342 18 H 2.755483 2.160271 3.265071 3.264887 3.337800 19 C 2.920413 2.517367 3.508022 3.403041 3.386833 20 C 3.394296 3.502411 2.517301 2.913314 4.151505 21 O 3.397991 3.446217 3.450364 3.399944 3.895454 22 O 3.496359 3.070637 4.584075 4.260088 3.652969 23 O 4.229464 4.567889 3.056149 3.463020 4.934412 6 7 8 9 10 6 H 0.000000 7 C 3.846389 0.000000 8 H 4.875006 1.081081 0.000000 9 C 3.300497 1.534552 2.197173 0.000000 10 H 4.209899 2.196695 2.383537 1.081208 0.000000 11 H 2.475990 3.461340 4.180528 2.168990 2.488171 12 H 4.259684 2.169153 2.487505 3.461001 4.183412 13 C 3.317075 2.931463 3.345856 2.491457 2.742540 14 H 4.230101 3.296201 3.431316 2.702909 2.505550 15 H 3.339319 3.921823 4.393667 3.438323 3.717832 16 C 3.866507 2.491053 2.736601 2.933162 3.353621 17 H 4.877605 2.702632 2.499111 3.300024 3.442029 18 H 4.125560 3.438278 3.712881 3.922673 4.401032 19 C 4.162154 1.517386 2.131717 2.416607 3.165607 20 C 3.379099 2.415633 3.169931 1.518394 2.132641 21 O 3.898884 2.362120 3.087474 2.363307 3.084578 22 O 4.970352 2.444479 2.798364 3.584126 4.298759 23 O 3.611654 3.582291 4.308961 2.444822 2.809969 11 12 13 14 15 11 H 0.000000 12 H 4.740695 0.000000 13 C 2.193206 3.492554 0.000000 14 H 2.521777 4.169712 1.084181 0.000000 15 H 2.501201 4.155104 1.081534 1.748746 0.000000 16 C 3.492988 2.192909 1.558833 2.191849 2.188177 17 H 4.171391 2.520721 2.192008 2.328100 2.908678 18 H 4.154352 2.501707 2.188240 2.909332 2.321284 19 C 4.313986 2.767899 4.291308 4.736036 5.201203 20 C 2.770101 4.307796 3.849998 4.134224 4.657153 21 O 3.957329 3.951197 4.630639 5.033511 5.478353 22 O 5.442140 2.892093 5.236773 5.729068 6.109830 23 O 2.879922 5.426319 4.512900 4.735573 5.175215 16 17 18 19 20 16 C 0.000000 17 H 1.084165 0.000000 18 H 1.081577 1.748756 0.000000 19 C 3.849618 4.131396 4.657478 0.000000 20 C 4.290193 4.738356 5.197986 2.302733 0.000000 21 O 4.629424 5.032841 5.476134 1.382987 1.383007 22 O 4.521066 4.733026 5.188776 1.189709 3.423023 23 O 5.227384 5.729632 6.094173 3.422264 1.189840 21 22 23 21 O 0.000000 22 O 2.254994 0.000000 23 O 2.254737 4.472575 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880214 -0.649831 1.468088 2 6 0 1.030471 -1.294862 0.107283 3 6 0 1.045230 1.288712 0.082579 4 6 0 0.887519 0.671520 1.455532 5 1 0 0.762563 -1.246937 2.348621 6 1 0 0.776815 1.286790 2.324352 7 6 0 -0.119277 -0.772532 -0.798294 8 1 0 -0.037439 -1.205702 -1.785412 9 6 0 -0.112077 0.761954 -0.810564 10 1 0 -0.032987 1.177746 -1.805488 11 1 0 1.018847 2.367642 0.109921 12 1 0 0.992352 -2.372764 0.154994 13 6 0 2.364691 0.762680 -0.540425 14 1 0 2.459540 1.136381 -1.553736 15 1 0 3.199628 1.145383 0.030658 16 6 0 2.356573 -0.796051 -0.524509 17 1 0 2.448520 -1.191570 -1.529758 18 1 0 3.186831 -1.175734 0.055422 19 6 0 -1.463438 -1.146822 -0.201973 20 6 0 -1.451143 1.155852 -0.212845 21 8 0 -2.159274 0.009700 0.099557 22 8 0 -1.893926 -2.228873 0.041449 23 8 0 -1.857705 2.243552 0.046644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2915973 0.9206688 0.6779598 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.6421798335 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_exo_HF_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000233 0.000146 -0.000403 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000438 -0.000294 0.000964 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721019487 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001676332 0.002364745 -0.000226425 2 6 0.000727916 0.000404896 -0.001149729 3 6 -0.000174989 0.001202504 -0.001399300 4 6 0.002023020 -0.001375128 -0.001341697 5 1 -0.000546194 -0.000377443 0.000730779 6 1 -0.000132728 -0.000806049 0.000536454 7 6 0.000238602 0.000142351 0.000055426 8 1 0.000347209 0.000201245 0.000111857 9 6 0.000452360 0.000711306 -0.001057494 10 1 0.000402361 0.000233931 0.000463017 11 1 -0.000060447 0.000036440 0.000132304 12 1 0.000087391 -0.000111561 0.000032631 13 6 -0.000417525 0.000898947 0.000374950 14 1 0.000138479 -0.000105525 -0.000040703 15 1 0.000027786 -0.000378913 0.000028530 16 6 0.000881067 -0.000532999 -0.000202114 17 1 -0.000098412 0.000169572 0.000063276 18 1 -0.000359607 0.000004772 0.000134586 19 6 -0.002652623 -0.003048020 0.002178774 20 6 -0.004370292 -0.006303614 0.004517325 21 8 0.002667044 0.003139908 -0.001238569 22 8 0.000372494 0.001563585 -0.000700640 23 8 0.002123420 0.001965048 -0.002003238 ------------------------------------------------------------------- Cartesian Forces: Max 0.006303614 RMS 0.001537196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002287361 RMS 0.000512194 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 6 9 ITU= 0 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00289 0.00416 0.00442 0.00689 Eigenvalues --- 0.01061 0.01372 0.02149 0.02738 0.02919 Eigenvalues --- 0.03610 0.03955 0.04457 0.04635 0.04819 Eigenvalues --- 0.04979 0.05068 0.05115 0.05317 0.05496 Eigenvalues --- 0.05719 0.06588 0.07620 0.07805 0.07820 Eigenvalues --- 0.08308 0.08667 0.09182 0.09272 0.10618 Eigenvalues --- 0.12244 0.14422 0.15850 0.16008 0.18725 Eigenvalues --- 0.21898 0.23044 0.24932 0.25190 0.25425 Eigenvalues --- 0.26871 0.27128 0.27200 0.27591 0.27829 Eigenvalues --- 0.28084 0.28638 0.29702 0.29846 0.30801 Eigenvalues --- 0.31461 0.31501 0.31505 0.31578 0.31581 Eigenvalues --- 0.31582 0.31582 0.31590 0.31626 0.31843 Eigenvalues --- 0.54481 0.80232 0.93136 RFO step: Lambda=-1.30417911D-03 EMin= 2.39459596D-03 Quartic linear search produced a step of -0.00046. Iteration 1 RMS(Cart)= 0.02452524 RMS(Int)= 0.00231124 Iteration 2 RMS(Cart)= 0.00158737 RMS(Int)= 0.00142599 Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00142598 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85994 0.00049 0.00000 0.00188 0.00184 2.86178 R2 2.49714 -0.00229 0.00001 -0.03073 -0.03062 2.46652 R3 2.02273 0.00039 0.00000 0.00369 0.00369 2.02642 R4 2.93658 -0.00116 0.00000 -0.01217 -0.01196 2.92461 R5 2.04021 0.00013 0.00000 0.00179 0.00179 2.04200 R6 2.93153 0.00011 0.00000 0.00288 0.00297 2.93449 R7 2.86017 0.00042 0.00000 0.00216 0.00228 2.86246 R8 2.93641 -0.00140 0.00000 -0.01302 -0.01321 2.92319 R9 2.04015 0.00010 0.00000 0.00189 0.00189 2.04203 R10 2.93110 0.00021 0.00000 0.00300 0.00283 2.93393 R11 2.02268 0.00038 0.00000 0.00357 0.00357 2.02625 R12 2.04295 0.00037 0.00000 0.00113 0.00113 2.04408 R13 2.89988 -0.00002 0.00000 0.00558 0.00549 2.90538 R14 2.86744 -0.00019 0.00000 -0.00090 0.00086 2.86830 R15 2.04319 0.00038 0.00000 0.00107 0.00107 2.04426 R16 2.86935 -0.00038 0.00000 0.00016 -0.00164 2.86771 R17 2.04880 -0.00004 0.00000 0.00008 0.00008 2.04889 R18 2.04380 0.00009 0.00000 -0.00026 -0.00026 2.04355 R19 2.94577 0.00046 0.00000 0.00690 0.00680 2.95256 R20 2.04877 -0.00003 0.00000 0.00013 0.00013 2.04891 R21 2.04388 0.00005 0.00000 -0.00053 -0.00053 2.04335 R22 2.61347 -0.00096 0.00000 0.00175 0.00283 2.61629 R23 2.24822 -0.00064 -0.00001 0.00937 0.00937 2.25759 R24 2.61350 -0.00101 0.00000 0.00350 0.00256 2.61606 R25 2.24847 -0.00079 -0.00001 0.01009 0.01008 2.25855 A1 2.00104 0.00036 0.00000 0.00649 0.00640 2.00744 A2 2.10928 0.00047 0.00000 0.00591 0.00590 2.11518 A3 2.17273 -0.00083 0.00000 -0.01215 -0.01216 2.16056 A4 1.88312 -0.00032 0.00000 -0.00478 -0.00482 1.87830 A5 1.96306 0.00024 0.00000 0.00143 0.00153 1.96459 A6 1.89023 -0.00016 0.00000 -0.00461 -0.00464 1.88559 A7 1.91263 0.00021 0.00000 0.00440 0.00434 1.91697 A8 1.86195 0.00011 0.00000 0.00073 0.00085 1.86280 A9 1.94895 -0.00009 0.00000 0.00248 0.00237 1.95133 A10 1.88131 -0.00028 0.00000 -0.00152 -0.00169 1.87963 A11 1.96276 0.00025 0.00000 0.00263 0.00262 1.96538 A12 1.89093 -0.00019 0.00000 -0.00414 -0.00405 1.88689 A13 1.91255 0.00024 0.00000 0.00532 0.00544 1.91799 A14 1.86266 0.00008 0.00000 -0.00284 -0.00288 1.85978 A15 1.94969 -0.00012 0.00000 0.00013 0.00010 1.94979 A16 2.00089 0.00033 0.00000 0.00710 0.00710 2.00799 A17 2.17306 -0.00083 0.00000 -0.01288 -0.01303 2.16003 A18 2.10911 0.00051 0.00000 0.00618 0.00602 2.11513 A19 1.91921 -0.00002 0.00000 -0.00361 -0.00341 1.91580 A20 1.91484 0.00006 0.00000 0.00188 0.00150 1.91634 A21 1.92142 0.00018 0.00000 0.00013 -0.00019 1.92123 A22 1.97470 0.00002 0.00000 0.00205 0.00181 1.97650 A23 1.90399 0.00004 0.00000 -0.00146 -0.00187 1.90211 A24 1.82756 -0.00027 0.00000 0.00123 0.00240 1.82996 A25 1.91546 0.00022 0.00000 0.00147 0.00183 1.91729 A26 1.92204 -0.00009 0.00000 -0.00685 -0.00683 1.91521 A27 1.92050 -0.00024 0.00000 0.00464 0.00469 1.92519 A28 1.97387 -0.00014 0.00000 0.00295 0.00290 1.97677 A29 1.82567 -0.00005 0.00000 0.00301 0.00237 1.82803 A30 1.90391 0.00030 0.00000 -0.00457 -0.00435 1.89956 A31 1.91020 0.00015 0.00000 0.00416 0.00420 1.91441 A32 1.90141 0.00006 0.00000 -0.00185 -0.00184 1.89957 A33 1.90772 -0.00011 0.00000 -0.00074 -0.00087 1.90686 A34 1.87970 0.00009 0.00000 0.00323 0.00321 1.88291 A35 1.93335 -0.00003 0.00000 0.00077 0.00078 1.93413 A36 1.93099 -0.00015 0.00000 -0.00548 -0.00543 1.92556 A37 1.90724 -0.00013 0.00000 -0.00018 -0.00004 1.90720 A38 1.91008 0.00016 0.00000 0.00565 0.00559 1.91567 A39 1.90176 0.00006 0.00000 -0.00349 -0.00355 1.89821 A40 1.93358 -0.00003 0.00000 0.00113 0.00105 1.93463 A41 1.93104 -0.00015 0.00000 -0.00649 -0.00652 1.92452 A42 1.87968 0.00010 0.00000 0.00346 0.00349 1.88317 A43 1.90192 -0.00002 0.00000 -0.00568 -0.01193 1.89000 A44 2.24630 0.00040 0.00000 0.00809 -0.00333 2.24297 A45 2.13401 -0.00030 0.00000 0.00812 -0.00335 2.13067 A46 1.90232 -0.00007 0.00000 -0.00794 -0.01013 1.89219 A47 2.24508 0.00052 0.00000 0.00846 0.00917 2.25425 A48 2.13339 -0.00026 0.00000 0.00221 0.00290 2.13629 A49 1.96727 0.00041 0.00000 0.00870 0.00981 1.97708 D1 -1.00219 0.00015 0.00000 0.00743 0.00725 -0.99494 D2 -3.11376 -0.00004 0.00000 0.00427 0.00415 -3.10961 D3 1.00704 0.00003 0.00000 0.00345 0.00342 1.01047 D4 2.12221 0.00040 -0.00001 0.02237 0.02224 2.14445 D5 0.01064 0.00020 -0.00001 0.01921 0.01913 0.02977 D6 -2.15175 0.00028 -0.00001 0.01840 0.01841 -2.13333 D7 -0.00033 0.00005 0.00000 -0.00693 -0.00705 -0.00739 D8 3.12393 0.00026 -0.00001 0.01999 0.01967 -3.13959 D9 -3.12401 -0.00022 0.00001 -0.02271 -0.02269 3.13648 D10 0.00025 -0.00001 0.00000 0.00422 0.00403 0.00428 D11 3.13108 -0.00028 0.00000 0.00289 0.00278 3.13386 D12 0.94853 -0.00032 0.00000 0.00149 0.00182 0.95034 D13 -1.05382 -0.00013 0.00001 -0.00113 -0.00181 -1.05564 D14 -1.00935 -0.00006 0.00000 0.00432 0.00426 -1.00509 D15 3.09128 -0.00010 0.00000 0.00292 0.00329 3.09457 D16 1.08892 0.00009 0.00001 0.00030 -0.00034 1.08859 D17 1.10330 0.00001 0.00000 0.01023 0.01009 1.11339 D18 -1.07926 -0.00003 0.00000 0.00882 0.00912 -1.07013 D19 -3.08161 0.00016 0.00000 0.00620 0.00549 -3.07612 D20 -0.95157 0.00025 0.00000 0.00777 0.00773 -0.94384 D21 -3.07170 0.00027 0.00000 0.00296 0.00294 -3.06877 D22 1.16028 0.00002 0.00000 -0.00242 -0.00241 1.15787 D23 1.07147 -0.00015 0.00000 0.00030 0.00028 1.07175 D24 -1.04867 -0.00013 0.00000 -0.00450 -0.00451 -1.05318 D25 -3.09987 -0.00038 0.00000 -0.00989 -0.00986 -3.10973 D26 -3.12239 0.00012 0.00000 0.00754 0.00748 -3.11492 D27 1.04065 0.00014 0.00000 0.00274 0.00269 1.04334 D28 -1.01055 -0.00010 0.00000 -0.00265 -0.00266 -1.01321 D29 1.00354 -0.00022 0.00000 -0.00128 -0.00135 1.00219 D30 -2.12142 -0.00041 0.00001 -0.02692 -0.02711 -2.14853 D31 3.11360 0.00004 0.00000 0.00597 0.00595 3.11954 D32 -0.01136 -0.00014 0.00001 -0.01966 -0.01982 -0.03118 D33 -1.00595 -0.00008 0.00000 0.00494 0.00492 -1.00103 D34 2.15228 -0.00026 0.00001 -0.02070 -0.02084 2.13144 D35 -0.95349 0.00031 0.00000 0.01635 0.01651 -0.93698 D36 -3.13738 0.00040 0.00000 0.01634 0.01631 -3.12108 D37 1.04641 0.00024 0.00000 0.02341 0.02307 1.06948 D38 -3.09469 0.00004 0.00000 0.01084 0.01104 -3.08365 D39 1.00460 0.00012 0.00000 0.01083 0.01083 1.01544 D40 -1.09479 -0.00004 0.00000 0.01790 0.01759 -1.07719 D41 1.07459 0.00000 0.00000 0.00937 0.00956 1.08415 D42 -1.10931 0.00009 0.00000 0.00935 0.00935 -1.09995 D43 3.07449 -0.00007 0.00000 0.01642 0.01612 3.09060 D44 3.06953 -0.00023 0.00000 0.00037 0.00031 3.06984 D45 -1.16257 0.00000 0.00000 0.00556 0.00553 -1.15704 D46 0.94930 -0.00022 0.00000 -0.00273 -0.00275 0.94655 D47 1.04788 0.00014 0.00000 0.00564 0.00572 1.05360 D48 3.09897 0.00038 0.00000 0.01084 0.01093 3.10990 D49 -1.07234 0.00016 0.00000 0.00255 0.00266 -1.06969 D50 -1.04222 -0.00013 0.00000 0.00086 0.00084 -1.04138 D51 1.00887 0.00010 0.00000 0.00606 0.00605 1.01492 D52 3.12075 -0.00011 0.00000 -0.00223 -0.00223 3.11852 D53 0.00329 -0.00001 0.00000 -0.01288 -0.01315 -0.00986 D54 2.15704 -0.00006 0.00000 -0.01858 -0.01860 2.13844 D55 -2.05647 0.00019 0.00000 -0.02066 -0.02085 -2.07731 D56 -2.14692 -0.00003 0.00000 -0.01104 -0.01112 -2.15804 D57 0.00683 -0.00008 0.00000 -0.01674 -0.01657 -0.00974 D58 2.07650 0.00017 0.00000 -0.01881 -0.01881 2.05769 D59 2.06486 0.00008 0.00000 -0.01114 -0.01133 2.05354 D60 -2.06457 0.00003 0.00000 -0.01684 -0.01678 -2.08135 D61 0.00510 0.00028 0.00000 -0.01891 -0.01902 -0.01391 D62 2.05651 0.00066 0.00000 0.08241 0.08186 2.13837 D63 -1.03844 -0.00096 -0.00002 -0.17618 -0.17572 -1.21415 D64 -2.11922 0.00077 0.00001 0.07712 0.07636 -2.04286 D65 1.06902 -0.00085 -0.00001 -0.18148 -0.18121 0.88780 D66 -0.00058 0.00065 0.00000 0.07947 0.07887 0.07829 D67 -3.09553 -0.00097 -0.00002 -0.17913 -0.17870 3.00895 D68 -2.06446 -0.00126 0.00000 -0.05274 -0.05237 -2.11683 D69 1.00299 0.00162 0.00000 -0.01051 -0.01037 0.99262 D70 -0.00814 -0.00114 0.00000 -0.04711 -0.04660 -0.05475 D71 3.05931 0.00174 0.00000 -0.00488 -0.00460 3.05471 D72 2.10841 -0.00119 0.00000 -0.04429 -0.04411 2.06430 D73 -1.10733 0.00169 0.00000 -0.00206 -0.00210 -1.10943 D74 0.00142 0.00001 0.00000 -0.00473 -0.00471 -0.00330 D75 2.10727 0.00010 0.00000 0.00288 0.00288 2.11015 D76 -2.09253 0.00011 0.00000 0.00372 0.00370 -2.08883 D77 -2.10475 -0.00009 0.00000 -0.00991 -0.00987 -2.11462 D78 0.00110 0.00000 0.00000 -0.00230 -0.00228 -0.00117 D79 2.08450 0.00001 0.00000 -0.00145 -0.00146 2.08303 D80 2.09520 -0.00009 0.00000 -0.01090 -0.01087 2.08433 D81 -2.08213 0.00001 0.00000 -0.00329 -0.00328 -2.08541 D82 0.00126 0.00001 0.00000 -0.00244 -0.00247 -0.00120 D83 -0.00487 -0.00147 0.00000 -0.11699 -0.11691 -0.12177 D84 3.09368 0.00004 0.00002 0.12170 0.12071 -3.06880 D85 0.00835 0.00167 0.00000 0.10410 0.10413 0.11248 D86 -3.06478 -0.00103 0.00000 0.06475 0.06518 -2.99960 Item Value Threshold Converged? Maximum Force 0.002287 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.138451 0.001800 NO RMS Displacement 0.024349 0.001200 NO Predicted change in Energy=-7.619498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271327 -0.819106 0.100562 2 6 0 1.667877 -0.297327 -0.165463 3 6 0 -0.058230 1.500614 0.527828 4 6 0 -0.600729 0.088749 0.445428 5 1 0 0.040266 -1.861779 0.003902 6 1 0 -1.627652 -0.125342 0.667476 7 6 0 1.562225 0.782197 -1.269387 8 1 0 2.543206 1.185393 -1.481854 9 6 0 0.542487 1.854808 -0.852949 10 1 0 0.959425 2.852610 -0.824797 11 1 0 -0.816958 2.222253 0.794774 12 1 0 2.348842 -1.075940 -0.478031 13 6 0 1.120797 1.506416 1.537944 14 1 0 1.575645 2.490305 1.562803 15 1 0 0.735395 1.293704 2.525689 16 6 0 2.164704 0.422539 1.117640 17 1 0 3.134370 0.871495 0.933923 18 1 0 2.281386 -0.310063 1.904327 19 6 0 0.992255 0.175541 -2.538615 20 6 0 -0.531679 1.802667 -1.923617 21 8 0 -0.150078 0.878708 -2.881287 22 8 0 1.501725 -0.608419 -3.282306 23 8 0 -1.567326 2.396236 -1.983213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514390 0.000000 3 C 2.381652 2.587024 0.000000 4 C 1.305226 2.380928 1.514747 0.000000 5 H 1.072333 2.263915 3.404392 2.100090 0.000000 6 H 2.099719 3.403510 2.264138 1.072245 2.497498 7 C 2.471305 1.547638 2.524278 2.846021 3.305787 8 H 3.418112 2.167381 3.302371 3.847255 4.213957 9 C 2.851758 2.524049 1.546886 2.472183 3.847003 10 H 3.848541 3.295258 2.166358 3.418550 4.874121 11 H 3.303961 3.666708 1.080598 2.172702 4.247308 12 H 2.171820 1.080578 3.666657 3.302915 2.485824 13 C 2.862816 2.540547 1.552570 2.483349 3.855588 14 H 3.845985 3.281205 2.172605 3.428207 4.871159 15 H 3.249702 3.262392 2.159653 2.750386 4.098741 16 C 2.482137 1.552867 2.539992 2.865468 3.312363 17 H 3.427775 2.173797 3.279237 3.847374 4.231926 18 H 2.748278 2.158839 3.262990 3.254847 3.322958 19 C 2.911067 2.512353 3.501772 3.383732 3.394311 20 C 3.408197 3.512709 2.514949 2.924834 4.179786 21 O 3.457105 3.473286 3.466593 3.448790 3.983819 22 O 3.605837 3.136733 4.625862 4.336169 3.808666 23 O 4.249845 4.585416 3.063468 3.486704 4.966253 6 7 8 9 10 6 H 0.000000 7 C 3.840622 0.000000 8 H 4.871724 1.081680 0.000000 9 C 3.307897 1.537460 2.201480 0.000000 10 H 4.217587 2.201735 2.391588 1.081776 0.000000 11 H 2.486892 3.463385 4.189130 2.167509 2.485136 12 H 4.245977 2.167414 2.481746 3.463057 4.181414 13 C 3.312751 2.932654 3.353428 2.484389 2.724119 14 H 4.231351 3.307434 3.450928 2.703171 2.492314 15 H 3.324250 3.917638 4.397762 3.430342 3.702180 16 C 3.858080 2.488018 2.735430 2.926808 3.336316 17 H 4.872528 2.708171 2.506788 3.298132 3.427579 18 H 4.104205 3.432592 3.710951 3.913184 4.381575 19 C 4.151320 1.517839 2.131196 2.421508 3.178828 20 C 3.410591 2.419464 3.167190 1.517524 2.129126 21 O 3.973041 2.353618 3.050614 2.355116 3.058829 22 O 5.062325 2.447308 2.746648 3.590181 4.279271 23 O 3.658981 3.592877 4.314392 2.453967 2.816856 11 12 13 14 15 11 H 0.000000 12 H 4.745566 0.000000 13 C 2.195364 3.498686 0.000000 14 H 2.527108 4.181022 1.084225 0.000000 15 H 2.503612 4.152199 1.081398 1.750721 0.000000 16 C 3.497646 2.196704 1.562430 2.195636 2.187340 17 H 4.178146 2.530449 2.196005 2.333594 2.909821 18 H 4.152526 2.503348 2.186504 2.908053 2.312628 19 C 4.309729 2.766322 4.290231 4.745536 5.192633 20 C 2.765336 4.321283 3.847186 4.131439 4.654121 21 O 3.970298 3.980061 4.640985 5.032426 5.494695 22 O 5.478282 2.966503 5.277541 5.751751 6.159394 23 O 2.882799 5.445911 4.518444 4.739341 5.181534 16 17 18 19 20 16 C 0.000000 17 H 1.084235 0.000000 18 H 1.081294 1.750812 0.000000 19 C 3.847576 4.139026 4.651602 0.000000 20 C 4.292374 4.740520 5.199049 2.312603 0.000000 21 O 4.643029 5.034231 5.497936 1.384483 1.384359 22 O 4.567487 4.757338 5.253385 1.194667 3.434254 23 O 5.238208 5.739379 6.103246 3.433863 1.195175 21 22 23 21 O 0.000000 22 O 2.258499 0.000000 23 O 2.262304 4.487167 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917828 -0.629953 1.476175 2 6 0 1.031161 -1.304802 0.125208 3 6 0 1.058910 1.281304 0.062154 4 6 0 0.926737 0.674843 1.443890 5 1 0 0.835302 -1.203660 2.378366 6 1 0 0.856127 1.293001 2.317162 7 6 0 -0.132246 -0.788694 -0.755303 8 1 0 -0.079765 -1.244544 -1.734833 9 6 0 -0.110075 0.747979 -0.799180 10 1 0 -0.035625 1.145681 -1.802439 11 1 0 1.040104 2.361605 0.079112 12 1 0 0.988054 -2.382259 0.195045 13 6 0 2.364596 0.739523 -0.579820 14 1 0 2.447940 1.100892 -1.598647 15 1 0 3.210712 1.118174 -0.022924 16 6 0 2.346586 -0.822401 -0.544374 17 1 0 2.419840 -1.231930 -1.545616 18 1 0 3.184980 -1.193734 0.028692 19 6 0 -1.464012 -1.140454 -0.117731 20 6 0 -1.439666 1.170483 -0.202055 21 8 0 -2.174474 0.031422 0.079099 22 8 0 -1.967848 -2.216454 0.007179 23 8 0 -1.841001 2.268758 0.045260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2902304 0.9120466 0.6716683 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.3478339454 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_exo_HF_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.003945 -0.004028 0.005169 Ang= 0.88 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.718006658 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012230990 -0.014464466 -0.005706375 2 6 0.000855207 0.000982179 0.002679762 3 6 -0.000236292 0.000328850 0.000782830 4 6 -0.013977180 0.012724255 0.006507756 5 1 0.001029265 0.000464348 0.000011401 6 1 0.000500031 0.001154264 -0.000104364 7 6 -0.004236927 -0.007250950 0.005573192 8 1 -0.000927615 0.000003060 -0.001987965 9 6 -0.000832867 0.000751499 -0.000662622 10 1 0.001079952 -0.000196927 -0.000507671 11 1 0.000412902 -0.000520004 -0.000227901 12 1 -0.000079812 0.000482683 0.000384082 13 6 -0.000328863 -0.001014303 0.000113285 14 1 -0.000141945 -0.000195929 -0.000210474 15 1 0.000164886 0.000121580 0.000298847 16 6 -0.000564571 -0.000970218 0.000735570 17 1 -0.000286070 -0.000060412 -0.000245691 18 1 0.000468328 0.000099362 0.000465535 19 6 0.019046226 0.022635216 -0.021607461 20 6 -0.006909908 -0.000458931 -0.000643414 21 8 -0.007366765 -0.006268291 0.002540213 22 8 -0.011024726 -0.003637660 0.012071739 23 8 0.011125756 -0.004709203 -0.000260275 ------------------------------------------------------------------- Cartesian Forces: Max 0.022635216 RMS 0.006409514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016518003 RMS 0.002425172 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 6 10 9 DE= 3.01D-03 DEPred=-7.62D-04 R=-3.95D+00 Trust test=-3.95D+00 RLast= 4.21D-01 DXMaxT set to 2.89D-01 ITU= -1 0 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00393 0.00441 0.00658 0.01041 Eigenvalues --- 0.01287 0.01766 0.02152 0.02894 0.03473 Eigenvalues --- 0.03781 0.04061 0.04462 0.04667 0.04786 Eigenvalues --- 0.04989 0.05077 0.05169 0.05368 0.05528 Eigenvalues --- 0.05713 0.06589 0.07625 0.07785 0.07818 Eigenvalues --- 0.08457 0.08812 0.09108 0.09255 0.10624 Eigenvalues --- 0.12221 0.14385 0.15970 0.16007 0.18786 Eigenvalues --- 0.21748 0.23042 0.24696 0.25222 0.25342 Eigenvalues --- 0.26841 0.27109 0.27203 0.27577 0.27776 Eigenvalues --- 0.28041 0.28573 0.29715 0.29844 0.30854 Eigenvalues --- 0.31461 0.31494 0.31533 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31595 0.31623 0.31934 Eigenvalues --- 0.58637 0.80273 0.95297 RFO step: Lambda=-6.53533199D-04 EMin= 2.54245008D-03 Quartic linear search produced a step of -0.84851. Iteration 1 RMS(Cart)= 0.02209047 RMS(Int)= 0.00155545 Iteration 2 RMS(Cart)= 0.00136124 RMS(Int)= 0.00016891 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00016890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86178 -0.00106 -0.00156 0.00191 0.00036 2.86214 R2 2.46652 0.01652 0.02598 -0.00042 0.02554 2.49206 R3 2.02642 -0.00067 -0.00313 0.00170 -0.00143 2.02498 R4 2.92461 0.00377 0.01015 -0.00584 0.00433 2.92895 R5 2.04200 -0.00051 -0.00152 0.00057 -0.00095 2.04105 R6 2.93449 0.00025 -0.00252 0.00200 -0.00053 2.93396 R7 2.86246 -0.00182 -0.00194 0.00179 -0.00018 2.86228 R8 2.92319 0.00231 0.01121 -0.00619 0.00506 2.92825 R9 2.04203 -0.00069 -0.00160 0.00049 -0.00111 2.04093 R10 2.93393 0.00050 -0.00240 0.00215 -0.00027 2.93366 R11 2.02625 -0.00073 -0.00303 0.00172 -0.00131 2.02494 R12 2.04408 -0.00045 -0.00096 0.00158 0.00062 2.04470 R13 2.90538 -0.00073 -0.00466 -0.00196 -0.00657 2.89881 R14 2.86830 0.00041 -0.00073 0.00037 -0.00045 2.86785 R15 2.04426 0.00022 -0.00091 0.00119 0.00028 2.04454 R16 2.86771 -0.00017 0.00139 -0.00125 0.00023 2.86794 R17 2.04889 -0.00024 -0.00007 -0.00019 -0.00026 2.04862 R18 2.04355 0.00019 0.00022 0.00054 0.00076 2.04431 R19 2.95256 0.00093 -0.00577 0.00395 -0.00187 2.95069 R20 2.04891 -0.00024 -0.00011 -0.00016 -0.00027 2.04864 R21 2.04335 0.00032 0.00045 0.00035 0.00080 2.04415 R22 2.61629 -0.00143 -0.00240 -0.00396 -0.00639 2.60991 R23 2.25759 -0.00983 -0.00795 -0.00378 -0.01173 2.24586 R24 2.61606 -0.00249 -0.00217 -0.00386 -0.00595 2.61011 R25 2.25855 -0.01197 -0.00855 -0.00405 -0.01260 2.24595 A1 2.00744 -0.00165 -0.00543 0.00148 -0.00401 2.00343 A2 2.11518 -0.00008 -0.00501 0.00424 -0.00074 2.11444 A3 2.16056 0.00172 0.01032 -0.00566 0.00468 2.16525 A4 1.87830 0.00100 0.00409 -0.00110 0.00300 1.88130 A5 1.96459 -0.00117 -0.00130 0.00123 -0.00007 1.96452 A6 1.88559 0.00030 0.00393 -0.00543 -0.00151 1.88408 A7 1.91697 0.00010 -0.00368 0.00335 -0.00036 1.91661 A8 1.86280 -0.00056 -0.00072 0.00148 0.00083 1.86363 A9 1.95133 0.00038 -0.00201 0.00034 -0.00168 1.94965 A10 1.87963 0.00119 0.00143 -0.00015 0.00131 1.88094 A11 1.96538 -0.00129 -0.00222 0.00132 -0.00087 1.96451 A12 1.88689 0.00035 0.00344 -0.00652 -0.00313 1.88376 A13 1.91799 0.00040 -0.00462 0.00356 -0.00111 1.91689 A14 1.85978 -0.00130 0.00244 0.00226 0.00477 1.86455 A15 1.94979 0.00067 -0.00009 -0.00050 -0.00061 1.94918 A16 2.00799 -0.00220 -0.00603 0.00142 -0.00462 2.00337 A17 2.16003 0.00214 0.01106 -0.00596 0.00523 2.16525 A18 2.11513 0.00007 -0.00511 0.00438 -0.00059 2.11454 A19 1.91580 -0.00040 0.00290 -0.00009 0.00285 1.91865 A20 1.91634 -0.00018 -0.00127 0.00257 0.00126 1.91760 A21 1.92123 0.00327 0.00016 0.00434 0.00430 1.92553 A22 1.97650 0.00039 -0.00153 -0.00203 -0.00356 1.97294 A23 1.90211 -0.00139 0.00159 -0.00158 -0.00005 1.90207 A24 1.82996 -0.00159 -0.00203 -0.00314 -0.00493 1.82503 A25 1.91729 0.00163 -0.00155 0.00277 0.00115 1.91844 A26 1.91521 -0.00063 0.00580 -0.00247 0.00335 1.91856 A27 1.92519 -0.00048 -0.00398 0.00464 0.00046 1.92566 A28 1.97677 -0.00106 -0.00246 -0.00240 -0.00486 1.97190 A29 1.82803 -0.00085 -0.00201 0.00013 -0.00155 1.82648 A30 1.89956 0.00138 0.00369 -0.00234 0.00127 1.90083 A31 1.91441 -0.00044 -0.00357 0.00201 -0.00155 1.91286 A32 1.89957 -0.00016 0.00156 0.00128 0.00286 1.90243 A33 1.90686 0.00108 0.00073 0.00016 0.00088 1.90774 A34 1.88291 0.00015 -0.00272 0.00244 -0.00029 1.88261 A35 1.93413 -0.00101 -0.00067 -0.00127 -0.00194 1.93219 A36 1.92556 0.00036 0.00461 -0.00453 0.00010 1.92566 A37 1.90720 0.00041 0.00003 0.00102 0.00104 1.90825 A38 1.91567 -0.00047 -0.00474 0.00199 -0.00275 1.91292 A39 1.89821 0.00034 0.00301 0.00053 0.00356 1.90177 A40 1.93463 -0.00063 -0.00089 -0.00170 -0.00259 1.93205 A41 1.92452 0.00036 0.00553 -0.00445 0.00109 1.92561 A42 1.88317 0.00000 -0.00296 0.00267 -0.00030 1.88287 A43 1.89000 0.00302 0.01012 0.00182 0.01296 1.90296 A44 2.24297 0.00117 0.00283 0.00186 0.00491 2.24788 A45 2.13067 -0.00217 0.00284 -0.00154 0.00153 2.13219 A46 1.89219 0.00292 0.00859 0.00046 0.00966 1.90185 A47 2.25425 -0.00149 -0.00778 0.00311 -0.00527 2.24898 A48 2.13629 -0.00141 -0.00246 -0.00107 -0.00414 2.13215 A49 1.97708 -0.00294 -0.00833 -0.00278 -0.01004 1.96704 D1 -0.99494 0.00016 -0.00615 0.00037 -0.00582 -1.00076 D2 -3.10961 0.00008 -0.00352 -0.00383 -0.00736 -3.11698 D3 1.01047 0.00016 -0.00291 -0.00118 -0.00409 1.00638 D4 2.14445 0.00013 -0.01887 0.02725 0.00831 2.15275 D5 0.02977 0.00006 -0.01623 0.02304 0.00677 0.03654 D6 -2.13333 0.00014 -0.01562 0.02569 0.01004 -2.12329 D7 -0.00739 0.00014 0.00599 0.00553 0.01152 0.00413 D8 -3.13959 -0.00018 -0.01669 0.02514 0.00867 -3.13092 D9 3.13648 0.00016 0.01925 -0.02215 -0.00307 3.13341 D10 0.00428 -0.00015 -0.00342 -0.00254 -0.00592 -0.00164 D11 3.13386 0.00138 -0.00236 -0.00531 -0.00764 3.12623 D12 0.95034 0.00129 -0.00154 -0.00446 -0.00597 0.94438 D13 -1.05564 0.00145 0.00154 -0.00460 -0.00318 -1.05882 D14 -1.00509 0.00064 -0.00361 -0.00246 -0.00604 -1.01113 D15 3.09457 0.00055 -0.00280 -0.00160 -0.00437 3.09020 D16 1.08859 0.00072 0.00029 -0.00174 -0.00158 1.08701 D17 1.11339 0.00083 -0.00856 0.00077 -0.00777 1.10561 D18 -1.07013 0.00073 -0.00774 0.00162 -0.00610 -1.07624 D19 -3.07612 0.00090 -0.00466 0.00148 -0.00331 -3.07943 D20 -0.94384 -0.00163 -0.00656 -0.00221 -0.00878 -0.95262 D21 -3.06877 -0.00082 -0.00249 -0.00201 -0.00452 -3.07328 D22 1.15787 -0.00074 0.00205 -0.00669 -0.00466 1.15321 D23 1.07175 -0.00061 -0.00024 -0.00538 -0.00562 1.06613 D24 -1.05318 0.00020 0.00382 -0.00519 -0.00135 -1.05453 D25 -3.10973 0.00028 0.00836 -0.00987 -0.00149 -3.11122 D26 -3.11492 -0.00062 -0.00634 -0.00015 -0.00651 -3.12143 D27 1.04334 0.00019 -0.00228 0.00004 -0.00224 1.04110 D28 -1.01321 0.00027 0.00226 -0.00463 -0.00238 -1.01559 D29 1.00219 -0.00077 0.00114 -0.00751 -0.00630 0.99589 D30 -2.14853 -0.00045 0.02300 -0.02663 -0.00351 -2.15204 D31 3.11954 -0.00027 -0.00505 -0.00233 -0.00734 3.11220 D32 -0.03118 0.00006 0.01681 -0.02145 -0.00455 -0.03572 D33 -1.00103 -0.00003 -0.00418 -0.00679 -0.01096 -1.01198 D34 2.13144 0.00029 0.01768 -0.02591 -0.00816 2.12328 D35 -0.93698 -0.00109 -0.01401 0.00175 -0.01229 -0.94926 D36 -3.12108 -0.00044 -0.01384 0.00459 -0.00924 -3.13031 D37 1.06948 -0.00145 -0.01958 0.00615 -0.01324 1.05624 D38 -3.08365 -0.00050 -0.00937 -0.00197 -0.01137 -3.09502 D39 1.01544 0.00015 -0.00919 0.00088 -0.00832 1.00711 D40 -1.07719 -0.00087 -0.01493 0.00243 -0.01232 -1.08951 D41 1.08415 -0.00075 -0.00811 -0.00474 -0.01288 1.07126 D42 -1.09995 -0.00010 -0.00794 -0.00190 -0.00983 -1.10979 D43 3.09060 -0.00111 -0.01367 -0.00034 -0.01383 3.07677 D44 3.06984 0.00092 -0.00027 0.00123 0.00097 3.07081 D45 -1.15704 0.00075 -0.00469 0.00607 0.00139 -1.15565 D46 0.94655 0.00175 0.00233 0.00143 0.00379 0.95034 D47 1.05360 0.00002 -0.00485 0.00343 -0.00143 1.05217 D48 3.10990 -0.00014 -0.00928 0.00828 -0.00101 3.10889 D49 -1.06969 0.00086 -0.00225 0.00363 0.00139 -1.06830 D50 -1.04138 -0.00003 -0.00071 -0.00205 -0.00275 -1.04413 D51 1.01492 -0.00019 -0.00513 0.00279 -0.00232 1.01260 D52 3.11852 0.00081 0.00189 -0.00185 0.00007 3.11859 D53 -0.00986 -0.00036 0.01116 0.00268 0.01389 0.00402 D54 2.13844 -0.00071 0.01579 -0.00017 0.01564 2.15408 D55 -2.07731 -0.00014 0.01769 -0.00420 0.01363 -2.06368 D56 -2.15804 0.00002 0.00943 0.00232 0.01177 -2.14626 D57 -0.00974 -0.00033 0.01406 -0.00053 0.01353 0.00379 D58 2.05769 0.00024 0.01596 -0.00456 0.01152 2.06922 D59 2.05354 0.00251 0.00961 0.00731 0.01683 2.07036 D60 -2.08135 0.00216 0.01424 0.00446 0.01858 -2.06277 D61 -0.01391 0.00274 0.01614 0.00043 0.01657 0.00266 D62 2.13837 -0.00403 -0.06946 0.01890 -0.05045 2.08792 D63 -1.21415 0.00648 0.14910 0.03006 0.17932 -1.03483 D64 -2.04286 -0.00339 -0.06479 0.02047 -0.04432 -2.08717 D65 0.88780 0.00712 0.15376 0.03163 0.18545 1.07326 D66 0.07829 -0.00455 -0.06692 0.01548 -0.05131 0.02698 D67 3.00895 0.00596 0.15163 0.02664 0.17846 -3.09577 D68 -2.11683 -0.00125 0.04444 -0.02177 0.02251 -2.09432 D69 0.99262 -0.00065 0.00880 0.06777 0.07645 1.06907 D70 -0.05475 -0.00005 0.03954 -0.01613 0.02323 -0.03152 D71 3.05471 0.00056 0.00390 0.07340 0.07716 3.13187 D72 2.06430 -0.00106 0.03743 -0.02009 0.01730 2.08160 D73 -1.10943 -0.00045 0.00179 0.06945 0.07124 -1.03819 D74 -0.00330 0.00018 0.00400 0.00158 0.00558 0.00229 D75 2.11015 -0.00054 -0.00244 0.00364 0.00120 2.11135 D76 -2.08883 -0.00071 -0.00314 0.00302 -0.00012 -2.08894 D77 -2.11462 0.00066 0.00838 -0.00021 0.00817 -2.10645 D78 -0.00117 -0.00005 0.00193 0.00185 0.00378 0.00261 D79 2.08303 -0.00023 0.00124 0.00122 0.00247 2.08550 D80 2.08433 0.00088 0.00923 0.00049 0.00971 2.09404 D81 -2.08541 0.00017 0.00278 0.00255 0.00533 -2.08008 D82 -0.00120 -0.00001 0.00209 0.00192 0.00401 0.00281 D83 -0.12177 0.00510 0.09920 -0.02763 0.07157 -0.05021 D84 -3.06880 -0.00503 -0.10242 -0.03839 -0.14035 3.07404 D85 0.11248 -0.00329 -0.08836 0.02783 -0.06049 0.05199 D86 -2.99960 -0.00384 -0.05531 -0.05449 -0.11006 -3.10965 Item Value Threshold Converged? Maximum Force 0.016518 0.000450 NO RMS Force 0.002425 0.000300 NO Maximum Displacement 0.128598 0.001800 NO RMS Displacement 0.022192 0.001200 NO Predicted change in Energy=-4.484920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279914 -0.822757 0.083726 2 6 0 1.673904 -0.289995 -0.174952 3 6 0 -0.058593 1.499878 0.529502 4 6 0 -0.602003 0.088567 0.445369 5 1 0 0.058076 -1.866385 -0.015785 6 1 0 -1.626872 -0.125377 0.673613 7 6 0 1.568065 0.801312 -1.270458 8 1 0 2.546173 1.217818 -1.471879 9 6 0 0.538856 1.859874 -0.854188 10 1 0 0.948700 2.860870 -0.829707 11 1 0 -0.816475 2.220221 0.799961 12 1 0 2.360152 -1.061495 -0.491833 13 6 0 1.118957 1.499126 1.541138 14 1 0 1.574973 2.482238 1.569086 15 1 0 0.734467 1.283414 2.529029 16 6 0 2.162944 0.418132 1.117300 17 1 0 3.132113 0.870280 0.939732 18 1 0 2.278963 -0.319515 1.899944 19 6 0 1.010144 0.209617 -2.551760 20 6 0 -0.534312 1.793867 -1.925266 21 8 0 -0.167499 0.856599 -2.871161 22 8 0 1.445350 -0.675895 -3.214255 23 8 0 -1.536718 2.425868 -2.016382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514581 0.000000 3 C 2.389129 2.588716 0.000000 4 C 1.318741 2.389113 1.514652 0.000000 5 H 1.071576 2.263016 3.412137 2.114287 0.000000 6 H 2.114271 3.412079 2.263122 1.071552 2.519014 7 C 2.476034 1.549931 2.524652 2.856793 3.312231 8 H 3.423416 2.171721 3.296952 3.855134 4.221747 9 C 2.853637 2.524209 1.549562 2.475467 3.849555 10 H 3.853666 3.298875 2.171264 3.422888 4.878793 11 H 3.312820 3.667918 1.080012 2.171562 4.258008 12 H 2.171556 1.080075 3.667982 3.312908 2.484759 13 C 2.866912 2.540450 1.552428 2.480340 3.856960 14 H 3.847917 3.276695 2.171245 3.425146 4.870659 15 H 3.259154 3.266446 2.161923 2.748718 4.105463 16 C 2.480702 1.552584 2.539864 2.864443 3.306565 17 H 3.425515 2.171435 3.278001 3.846959 4.225169 18 H 2.747380 2.161518 3.263812 3.253042 3.315896 19 C 2.923152 2.517818 3.507299 3.405357 3.412827 20 C 3.397901 3.504611 2.517663 2.921051 4.170670 21 O 3.428086 3.460490 3.462684 3.431915 3.952050 22 O 3.500926 3.072217 4.583836 4.262500 3.684020 23 O 4.273660 4.590737 3.086071 3.520921 4.996918 6 7 8 9 10 6 H 0.000000 7 C 3.853023 0.000000 8 H 4.880739 1.082009 0.000000 9 C 3.311461 1.533983 2.196155 0.000000 10 H 4.220333 2.195371 2.379900 1.081926 0.000000 11 H 2.484861 3.462076 4.180128 2.168636 2.486381 12 H 4.258045 2.168804 2.488044 3.461621 4.182261 13 C 3.306234 2.931504 3.345796 2.490832 2.739387 14 H 4.225321 3.299784 3.433577 2.707976 2.507945 15 H 3.317105 3.919619 4.392476 3.437547 3.716903 16 C 3.854214 2.490401 2.736824 2.933094 3.351446 17 H 4.869300 2.708495 2.505988 3.304909 3.443930 18 H 4.098429 3.437016 3.715371 3.919560 4.397208 19 C 4.179606 1.517600 2.131196 2.413961 3.162021 20 C 3.410477 2.415353 3.166510 1.517648 2.130275 21 O 3.957205 2.361671 3.074490 2.360864 3.070918 22 O 4.985693 2.444492 2.798899 3.580750 4.294349 23 O 3.708511 3.582633 4.292536 2.445210 2.788319 11 12 13 14 15 11 H 0.000000 12 H 4.746510 0.000000 13 C 2.194360 3.497187 0.000000 14 H 2.525714 4.173959 1.084085 0.000000 15 H 2.504537 4.155365 1.081801 1.750748 0.000000 16 C 3.496450 2.194880 1.561440 2.193251 2.186833 17 H 4.175311 2.525283 2.193156 2.327912 2.906071 18 H 4.152343 2.505538 2.186735 2.907729 2.313136 19 C 4.314290 2.771560 4.292608 4.739747 5.200332 20 C 2.772771 4.311119 3.851770 4.139256 4.659519 21 O 3.969606 3.966020 4.640711 5.039317 5.491610 22 O 5.442175 2.897781 5.239371 5.733320 6.109792 23 O 2.914246 5.447160 4.535130 4.747777 5.208094 16 17 18 19 20 16 C 0.000000 17 H 1.084092 0.000000 18 H 1.081719 1.750852 0.000000 19 C 3.851548 4.138809 4.659136 0.000000 20 C 4.292440 4.743828 5.197416 2.299497 0.000000 21 O 4.640155 5.040886 5.489250 1.381104 1.381210 22 O 4.524843 4.742513 5.193934 1.188459 3.417642 23 O 5.247710 5.740770 6.118346 3.418319 1.188505 21 22 23 21 O 0.000000 22 O 2.251118 0.000000 23 O 2.251224 4.466381 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906006 -0.661109 1.457946 2 6 0 1.042500 -1.292309 0.087941 3 6 0 1.038731 1.296395 0.094677 4 6 0 0.906961 0.657626 1.461711 5 1 0 0.828037 -1.263714 2.340590 6 1 0 0.828411 1.255290 2.347629 7 6 0 -0.117322 -0.764438 -0.794357 8 1 0 -0.043890 -1.183176 -1.789349 9 6 0 -0.121285 0.769524 -0.787317 10 1 0 -0.053779 1.196681 -1.779054 11 1 0 1.006347 2.375109 0.136548 12 1 0 1.013117 -2.371380 0.124096 13 6 0 2.357763 0.786676 -0.545927 14 1 0 2.444075 1.171584 -1.555698 15 1 0 3.195454 1.163414 0.025593 16 6 0 2.360856 -0.774759 -0.548139 17 1 0 2.451328 -1.156315 -1.558825 18 1 0 3.198381 -1.149720 0.024637 19 6 0 -1.455663 -1.152344 -0.193122 20 6 0 -1.459533 1.147108 -0.179220 21 8 0 -2.169861 -0.005573 0.093729 22 8 0 -1.880368 -2.237374 0.040909 23 8 0 -1.902467 2.228948 0.035196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2944765 0.9151246 0.6749155 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.1905124725 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_exo_HF_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003366 -0.002528 -0.003914 Ang= -0.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.007337 0.001496 -0.009046 Ang= -1.35 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721233235 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000765937 -0.001357127 0.000423923 2 6 -0.000363932 -0.000147612 0.000016162 3 6 0.000017828 -0.000642933 0.000567257 4 6 -0.001190500 0.000636767 0.000368429 5 1 0.000219535 0.000423854 -0.000280985 6 1 0.000291449 0.000299557 -0.000241161 7 6 0.000400303 -0.000158550 -0.000222246 8 1 -0.000231090 0.000127958 -0.000118769 9 6 -0.000865618 -0.000125665 0.001082867 10 1 -0.000198205 -0.000029983 -0.000390733 11 1 0.000112340 -0.000124930 -0.000098243 12 1 -0.000194282 0.000183662 0.000056609 13 6 0.000121948 -0.000087288 0.000020088 14 1 -0.000061698 0.000003650 -0.000024757 15 1 -0.000092951 0.000210243 -0.000172762 16 6 -0.000072275 0.000057944 0.000023543 17 1 -0.000020900 -0.000082141 -0.000045621 18 1 0.000151636 -0.000036945 -0.000205869 19 6 -0.000627827 0.000025090 0.000821829 20 6 0.003458411 0.003322133 -0.002864419 21 8 -0.000357988 -0.000796833 0.000931949 22 8 0.001193311 -0.001287886 -0.001055826 23 8 -0.002455433 -0.000412966 0.001408734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003458411 RMS 0.000893120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001985137 RMS 0.000352966 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 6 10 9 11 DE= -2.14D-04 DEPred=-4.48D-04 R= 4.77D-01 Trust test= 4.77D-01 RLast= 1.84D-01 DXMaxT set to 2.89D-01 ITU= 0 -1 0 -1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00391 0.00441 0.00663 0.01059 Eigenvalues --- 0.01341 0.02041 0.02152 0.02882 0.03557 Eigenvalues --- 0.03899 0.04456 0.04468 0.04700 0.04801 Eigenvalues --- 0.04984 0.05073 0.05147 0.05380 0.05483 Eigenvalues --- 0.05765 0.06561 0.07688 0.07790 0.07814 Eigenvalues --- 0.08649 0.08865 0.09099 0.09248 0.10674 Eigenvalues --- 0.12220 0.14303 0.15916 0.16008 0.18790 Eigenvalues --- 0.21525 0.23098 0.25045 0.25240 0.25386 Eigenvalues --- 0.26871 0.27137 0.27226 0.27589 0.27841 Eigenvalues --- 0.27970 0.28457 0.29715 0.29828 0.30775 Eigenvalues --- 0.31462 0.31488 0.31536 0.31581 0.31582 Eigenvalues --- 0.31582 0.31587 0.31592 0.31623 0.31845 Eigenvalues --- 0.62077 0.80307 0.91175 RFO step: Lambda=-3.44381320D-05 EMin= 2.42776162D-03 Quartic linear search produced a step of -0.33355. Iteration 1 RMS(Cart)= 0.00485316 RMS(Int)= 0.00007185 Iteration 2 RMS(Cart)= 0.00005204 RMS(Int)= 0.00003942 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86214 -0.00014 -0.00073 0.00011 -0.00063 2.86152 R2 2.49206 0.00105 0.00170 -0.00011 0.00158 2.49364 R3 2.02498 -0.00043 -0.00075 -0.00047 -0.00123 2.02376 R4 2.92895 0.00011 0.00254 -0.00075 0.00180 2.93074 R5 2.04105 -0.00027 -0.00028 -0.00043 -0.00071 2.04034 R6 2.93396 -0.00016 -0.00081 -0.00016 -0.00097 2.93299 R7 2.86228 -0.00009 -0.00070 0.00007 -0.00063 2.86165 R8 2.92825 0.00046 0.00272 -0.00082 0.00189 2.93014 R9 2.04093 -0.00019 -0.00026 -0.00032 -0.00058 2.04035 R10 2.93366 -0.00015 -0.00086 0.00029 -0.00057 2.93310 R11 2.02494 -0.00039 -0.00075 -0.00043 -0.00118 2.02376 R12 2.04470 -0.00014 -0.00059 0.00003 -0.00056 2.04414 R13 2.89881 0.00062 0.00036 0.00117 0.00153 2.90034 R14 2.86785 0.00002 -0.00014 -0.00018 -0.00026 2.86759 R15 2.04454 -0.00011 -0.00045 0.00023 -0.00022 2.04432 R16 2.86794 -0.00013 0.00047 -0.00070 -0.00028 2.86766 R17 2.04862 -0.00002 0.00006 -0.00012 -0.00006 2.04856 R18 2.04431 -0.00017 -0.00017 -0.00024 -0.00041 2.04390 R19 2.95069 0.00005 -0.00164 0.00100 -0.00063 2.95006 R20 2.04864 -0.00005 0.00005 -0.00015 -0.00011 2.04853 R21 2.04415 -0.00011 -0.00009 -0.00015 -0.00024 2.04392 R22 2.60991 0.00054 0.00119 -0.00017 0.00105 2.61096 R23 2.24586 0.00199 0.00079 0.00113 0.00191 2.24778 R24 2.61011 0.00063 0.00113 -0.00019 0.00091 2.61102 R25 2.24595 0.00174 0.00084 0.00079 0.00163 2.24758 A1 2.00343 -0.00016 -0.00080 0.00011 -0.00070 2.00273 A2 2.11444 -0.00013 -0.00172 0.00048 -0.00121 2.11324 A3 2.16525 0.00029 0.00250 -0.00056 0.00197 2.16722 A4 1.88130 0.00024 0.00061 0.00097 0.00158 1.88288 A5 1.96452 -0.00008 -0.00049 -0.00008 -0.00056 1.96396 A6 1.88408 0.00004 0.00205 -0.00085 0.00119 1.88528 A7 1.91661 -0.00010 -0.00132 0.00023 -0.00110 1.91550 A8 1.86363 -0.00010 -0.00056 -0.00010 -0.00065 1.86298 A9 1.94965 0.00001 -0.00023 -0.00014 -0.00037 1.94928 A10 1.88094 0.00020 0.00012 0.00052 0.00064 1.88158 A11 1.96451 -0.00010 -0.00058 -0.00009 -0.00067 1.96384 A12 1.88376 0.00007 0.00239 0.00022 0.00261 1.88637 A13 1.91689 -0.00014 -0.00145 0.00017 -0.00128 1.91561 A14 1.86455 -0.00007 -0.00063 -0.00083 -0.00146 1.86309 A15 1.94918 0.00006 0.00017 0.00000 0.00018 1.94935 A16 2.00337 -0.00011 -0.00083 0.00012 -0.00070 2.00267 A17 2.16525 0.00026 0.00260 -0.00064 0.00201 2.16726 A18 2.11454 -0.00014 -0.00181 0.00048 -0.00129 2.11325 A19 1.91865 0.00013 0.00019 0.00089 0.00108 1.91973 A20 1.91760 0.00004 -0.00092 0.00031 -0.00062 1.91698 A21 1.92553 -0.00037 -0.00137 0.00056 -0.00082 1.92471 A22 1.97294 -0.00017 0.00059 -0.00109 -0.00050 1.97244 A23 1.90207 0.00002 0.00064 -0.00111 -0.00047 1.90159 A24 1.82503 0.00035 0.00084 0.00041 0.00129 1.82632 A25 1.91844 -0.00024 -0.00100 -0.00034 -0.00132 1.91712 A26 1.91856 0.00017 0.00116 0.00069 0.00185 1.92040 A27 1.92566 0.00023 -0.00172 0.00064 -0.00107 1.92458 A28 1.97190 0.00013 0.00066 -0.00022 0.00045 1.97235 A29 1.82648 0.00005 -0.00027 -0.00020 -0.00049 1.82600 A30 1.90083 -0.00034 0.00103 -0.00061 0.00042 1.90125 A31 1.91286 -0.00005 -0.00088 -0.00011 -0.00099 1.91186 A32 1.90243 -0.00010 -0.00034 -0.00047 -0.00081 1.90162 A33 1.90774 0.00003 -0.00001 0.00017 0.00016 1.90789 A34 1.88261 -0.00002 -0.00097 0.00041 -0.00056 1.88205 A35 1.93219 0.00003 0.00039 -0.00030 0.00009 1.93227 A36 1.92566 0.00011 0.00178 0.00030 0.00208 1.92774 A37 1.90825 0.00008 -0.00034 -0.00035 -0.00068 1.90757 A38 1.91292 -0.00006 -0.00095 0.00022 -0.00073 1.91219 A39 1.90177 -0.00013 0.00000 -0.00050 -0.00051 1.90126 A40 1.93205 0.00001 0.00051 0.00001 0.00053 1.93257 A41 1.92561 0.00012 0.00181 0.00023 0.00204 1.92765 A42 1.88287 -0.00002 -0.00107 0.00039 -0.00068 1.88220 A43 1.90296 -0.00056 -0.00035 -0.00155 -0.00177 1.90118 A44 2.24788 -0.00014 -0.00053 0.00068 0.00014 2.24802 A45 2.13219 0.00070 0.00061 0.00108 0.00168 2.13388 A46 1.90185 -0.00032 0.00016 -0.00087 -0.00052 1.90133 A47 2.24898 -0.00032 -0.00130 -0.00013 -0.00114 2.24784 A48 2.13215 0.00067 0.00041 0.00107 0.00178 2.13393 A49 1.96704 0.00051 0.00007 0.00128 0.00137 1.96841 D1 -1.00076 0.00002 -0.00048 0.00425 0.00378 -0.99698 D2 -3.11698 0.00003 0.00107 0.00336 0.00444 -3.11254 D3 1.00638 0.00005 0.00022 0.00420 0.00443 1.01080 D4 2.15275 -0.00014 -0.01019 0.00096 -0.00925 2.14351 D5 0.03654 -0.00012 -0.00864 0.00007 -0.00859 0.02795 D6 -2.12329 -0.00011 -0.00949 0.00091 -0.00860 -2.13189 D7 0.00413 -0.00010 -0.00149 -0.00549 -0.00698 -0.00285 D8 -3.13092 -0.00011 -0.00945 -0.00018 -0.00960 -3.14051 D9 3.13341 0.00006 0.00859 -0.00207 0.00648 3.13989 D10 -0.00164 0.00005 0.00063 0.00323 0.00386 0.00222 D11 3.12623 0.00000 0.00162 0.00045 0.00207 3.12829 D12 0.94438 0.00010 0.00138 0.00100 0.00238 0.94676 D13 -1.05882 -0.00013 0.00166 0.00000 0.00165 -1.05717 D14 -1.01113 -0.00001 0.00059 0.00111 0.00170 -1.00943 D15 3.09020 0.00009 0.00036 0.00166 0.00202 3.09222 D16 1.08701 -0.00014 0.00064 0.00066 0.00129 1.08830 D17 1.10561 -0.00011 -0.00077 0.00101 0.00024 1.10585 D18 -1.07624 -0.00001 -0.00101 0.00155 0.00055 -1.07568 D19 -3.07943 -0.00024 -0.00073 0.00056 -0.00018 -3.07961 D20 -0.95262 -0.00012 0.00035 0.00040 0.00075 -0.95187 D21 -3.07328 -0.00014 0.00053 0.00047 0.00099 -3.07229 D22 1.15321 0.00000 0.00236 0.00017 0.00252 1.15573 D23 1.06613 0.00013 0.00178 0.00106 0.00284 1.06897 D24 -1.05453 0.00010 0.00195 0.00112 0.00308 -1.05145 D25 -3.11122 0.00024 0.00379 0.00082 0.00461 -3.10661 D26 -3.12143 -0.00005 -0.00032 0.00119 0.00087 -3.12056 D27 1.04110 -0.00007 -0.00015 0.00125 0.00110 1.04221 D28 -1.01559 0.00007 0.00168 0.00095 0.00263 -1.01296 D29 0.99589 0.00014 0.00255 0.00304 0.00558 1.00147 D30 -2.15204 0.00015 0.01021 -0.00210 0.00813 -2.14391 D31 3.11220 0.00003 0.00047 0.00355 0.00401 3.11621 D32 -0.03572 0.00004 0.00813 -0.00159 0.00655 -0.02918 D33 -1.01198 0.00009 0.00201 0.00364 0.00565 -1.00634 D34 2.12328 0.00010 0.00967 -0.00150 0.00819 2.13147 D35 -0.94926 -0.00007 -0.00141 0.00224 0.00085 -0.94841 D36 -3.13031 -0.00019 -0.00236 0.00227 -0.00008 -3.13040 D37 1.05624 -0.00002 -0.00328 0.00218 -0.00111 1.05513 D38 -3.09502 0.00001 0.00011 0.00192 0.00205 -3.09297 D39 1.00711 -0.00010 -0.00084 0.00195 0.00112 1.00823 D40 -1.08951 0.00007 -0.00176 0.00186 0.00009 -1.08942 D41 1.07126 0.00007 0.00111 0.00233 0.00345 1.07471 D42 -1.10979 -0.00004 0.00016 0.00236 0.00252 -1.10727 D43 3.07677 0.00013 -0.00076 0.00227 0.00149 3.07826 D44 3.07081 0.00010 -0.00043 0.00033 -0.00010 3.07071 D45 -1.15565 -0.00002 -0.00231 0.00049 -0.00182 -1.15747 D46 0.95034 0.00007 -0.00035 0.00067 0.00032 0.95066 D47 1.05217 -0.00013 -0.00143 0.00005 -0.00138 1.05079 D48 3.10889 -0.00025 -0.00331 0.00021 -0.00310 3.10579 D49 -1.06830 -0.00016 -0.00135 0.00039 -0.00096 -1.06926 D50 -1.04413 0.00006 0.00064 0.00037 0.00100 -1.04312 D51 1.01260 -0.00006 -0.00124 0.00053 -0.00072 1.01188 D52 3.11859 0.00003 0.00072 0.00070 0.00142 3.12001 D53 0.00402 -0.00002 -0.00024 -0.00319 -0.00344 0.00058 D54 2.15408 0.00011 0.00099 -0.00270 -0.00171 2.15237 D55 -2.06368 -0.00020 0.00241 -0.00366 -0.00126 -2.06494 D56 -2.14626 -0.00009 -0.00022 -0.00380 -0.00403 -2.15029 D57 0.00379 0.00004 0.00101 -0.00331 -0.00229 0.00150 D58 2.06922 -0.00027 0.00243 -0.00428 -0.00185 2.06737 D59 2.07036 -0.00024 -0.00183 -0.00215 -0.00400 2.06636 D60 -2.06277 -0.00011 -0.00060 -0.00166 -0.00227 -2.06503 D61 0.00266 -0.00042 0.00082 -0.00263 -0.00182 0.00084 D62 2.08792 0.00014 -0.01048 0.01277 0.00230 2.09022 D63 -1.03483 -0.00002 -0.00120 -0.00008 -0.00127 -1.03611 D64 -2.08717 0.00008 -0.01069 0.01351 0.00282 -2.08435 D65 1.07326 -0.00008 -0.00141 0.00066 -0.00075 1.07251 D66 0.02698 0.00008 -0.00919 0.01190 0.00271 0.02970 D67 -3.09577 -0.00007 0.00008 -0.00095 -0.00086 -3.09662 D68 -2.09432 0.00079 0.00996 -0.00721 0.00275 -2.09157 D69 1.06907 -0.00092 -0.02204 -0.01090 -0.03295 1.03612 D70 -0.03152 0.00065 0.00780 -0.00740 0.00039 -0.03113 D71 3.13187 -0.00106 -0.02421 -0.01109 -0.03530 3.09657 D72 2.08160 0.00065 0.00894 -0.00808 0.00086 2.08246 D73 -1.03819 -0.00105 -0.02306 -0.01176 -0.03483 -1.07302 D74 0.00229 -0.00001 -0.00029 -0.00174 -0.00203 0.00026 D75 2.11135 -0.00003 -0.00136 -0.00168 -0.00304 2.10830 D76 -2.08894 0.00002 -0.00119 -0.00104 -0.00224 -2.09118 D77 -2.10645 0.00002 0.00057 -0.00152 -0.00095 -2.10740 D78 0.00261 0.00000 -0.00050 -0.00146 -0.00196 0.00065 D79 2.08550 0.00005 -0.00034 -0.00082 -0.00116 2.08435 D80 2.09404 -0.00005 0.00039 -0.00203 -0.00164 2.09240 D81 -2.08008 -0.00007 -0.00068 -0.00198 -0.00266 -2.08274 D82 0.00281 -0.00002 -0.00052 -0.00134 -0.00185 0.00096 D83 -0.05021 0.00034 0.01512 -0.01781 -0.00269 -0.05289 D84 3.07404 0.00047 0.00655 -0.00598 0.00059 3.07463 D85 0.05199 -0.00062 -0.01456 0.01602 0.00148 0.05347 D86 -3.10965 0.00093 0.01497 0.01940 0.03434 -3.07532 Item Value Threshold Converged? Maximum Force 0.001985 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.032898 0.001800 NO RMS Displacement 0.004858 0.001200 NO Predicted change in Energy=-8.874884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279526 -0.823249 0.085715 2 6 0 1.673029 -0.290258 -0.173174 3 6 0 -0.058079 1.499831 0.529098 4 6 0 -0.603865 0.089978 0.441969 5 1 0 0.057562 -1.865460 -0.021115 6 1 0 -1.630754 -0.119896 0.661828 7 6 0 1.569301 0.800808 -1.270467 8 1 0 2.547530 1.215631 -1.473187 9 6 0 0.542018 1.862300 -0.853922 10 1 0 0.953900 2.862310 -0.828557 11 1 0 -0.815515 2.220569 0.798518 12 1 0 2.358858 -1.061824 -0.489523 13 6 0 1.118849 1.499088 1.540999 14 1 0 1.574086 2.482538 1.568436 15 1 0 0.733011 1.285015 2.528486 16 6 0 2.163265 0.418875 1.117456 17 1 0 3.131752 0.871371 0.937420 18 1 0 2.282327 -0.318695 1.899543 19 6 0 1.010484 0.207784 -2.550598 20 6 0 -0.530618 1.798604 -1.925466 21 8 0 -0.164832 0.859731 -2.870874 22 8 0 1.445148 -0.679545 -3.212836 23 8 0 -1.547704 2.410755 -1.998973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 C 2.388988 2.587342 0.000000 4 C 1.319575 2.388980 1.514318 0.000000 5 H 1.070927 2.261441 3.411933 2.115578 0.000000 6 H 2.115604 3.411925 2.261513 1.070928 2.522660 7 C 2.477965 1.550883 2.524962 2.856635 3.309867 8 H 3.425062 2.173129 3.298350 3.855671 4.219191 9 C 2.857270 2.525096 1.550563 2.476591 3.850254 10 H 3.856685 3.299297 2.173402 3.424426 4.879262 11 H 3.312406 3.666237 1.079704 2.170563 4.257898 12 H 2.170585 1.079700 3.666231 3.312409 2.482177 13 C 2.866280 2.539147 1.552129 2.482177 3.858331 14 H 3.847411 3.275881 2.170230 3.425893 4.871509 15 H 3.258459 3.265591 2.160907 2.751164 4.108794 16 C 2.481095 1.552072 2.539487 2.867309 3.308854 17 H 3.425249 2.170409 3.276691 3.848490 4.226071 18 H 2.748774 2.160604 3.265372 3.259085 3.321293 19 C 2.923607 2.517768 3.506528 3.402272 3.406565 20 C 3.402249 3.505700 2.517428 2.920534 4.171076 21 O 3.430932 3.460894 3.461348 3.429314 3.949335 22 O 3.501395 3.072949 4.583824 4.260072 3.676802 23 O 4.259516 4.582809 3.072444 3.497862 4.977431 6 7 8 9 10 6 H 0.000000 7 C 3.849911 0.000000 8 H 4.878522 1.081714 0.000000 9 C 3.308707 1.534791 2.196303 0.000000 10 H 4.218440 2.196314 2.380495 1.081809 0.000000 11 H 2.482152 3.461758 4.180983 2.168366 2.487978 12 H 4.257915 2.168564 2.487969 3.461819 4.181827 13 C 3.309738 2.931697 3.347655 2.490041 2.738682 14 H 4.226772 3.299638 3.435713 2.705121 2.504882 15 H 3.323488 3.919934 4.394392 3.436629 3.715694 16 C 3.859073 2.490149 2.737500 2.932276 3.349612 17 H 4.872373 2.705735 2.504168 3.301146 3.438830 18 H 4.108973 3.436664 3.714808 3.920075 4.396139 19 C 4.171714 1.517461 2.130512 2.415697 3.164671 20 C 3.403680 2.415425 3.165344 1.517502 2.130370 21 O 3.948238 2.360506 3.071986 2.360693 3.071309 22 O 4.978695 2.445333 2.798806 3.583447 4.297773 23 O 3.673004 3.583067 4.298339 2.445176 2.798536 11 12 13 14 15 11 H 0.000000 12 H 4.744449 0.000000 13 C 2.193987 3.495556 0.000000 14 H 2.524202 4.172956 1.084051 0.000000 15 H 2.503194 4.154444 1.081586 1.750189 0.000000 16 C 3.495848 2.193879 1.561106 2.192993 2.187882 17 H 4.173792 2.524039 2.193197 2.328167 2.908014 18 H 4.154124 2.503144 2.187823 2.908289 2.316859 19 C 4.313022 2.770929 4.291897 4.739050 5.199472 20 C 2.771157 4.311966 3.850563 4.135807 4.658135 21 O 3.967330 3.966386 4.639099 5.036349 5.489997 22 O 5.441711 2.897833 5.239452 5.733756 6.109780 23 O 2.897970 5.440448 4.524716 4.741006 5.192961 16 17 18 19 20 16 C 0.000000 17 H 1.084035 0.000000 18 H 1.081595 1.750274 0.000000 19 C 3.850725 4.135988 4.658167 0.000000 20 C 4.291856 4.740130 5.198683 2.301411 0.000000 21 O 4.639090 5.036933 5.489458 1.381658 1.381693 22 O 4.524781 4.740738 5.193024 1.189472 3.420847 23 O 5.239371 5.734930 6.108802 3.420775 1.189369 21 22 23 21 O 0.000000 22 O 2.253519 0.000000 23 O 2.253491 4.469965 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902350 -0.658738 1.461237 2 6 0 1.039434 -1.293596 0.093349 3 6 0 1.039932 1.293746 0.091512 4 6 0 0.900613 0.660836 1.460152 5 1 0 0.814350 -1.259651 2.343305 6 1 0 0.812988 1.263008 2.341399 7 6 0 -0.118656 -0.767566 -0.793983 8 1 0 -0.045503 -1.190809 -1.786766 9 6 0 -0.118490 0.767225 -0.794536 10 1 0 -0.046723 1.189686 -1.787857 11 1 0 1.009070 2.372336 0.129608 12 1 0 1.007892 -2.372112 0.132836 13 6 0 2.358975 0.779738 -0.544903 14 1 0 2.447196 1.162280 -1.555371 15 1 0 3.195601 1.158055 0.026727 16 6 0 2.358836 -0.781368 -0.543618 17 1 0 2.447630 -1.165886 -1.553268 18 1 0 3.194882 -1.158803 0.029459 19 6 0 -1.457996 -1.150748 -0.192295 20 6 0 -1.457392 1.150663 -0.191936 21 8 0 -2.170569 0.000081 0.084857 22 8 0 -1.885382 -2.234976 0.045684 23 8 0 -1.884427 2.234988 0.045715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929547 0.9167242 0.6756544 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.2322760668 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_exo_HF_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000920 0.000545 0.001333 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721317460 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125995 0.000166502 -0.000495818 2 6 0.000074602 0.000175667 0.000031615 3 6 0.000092358 0.000025811 -0.000231857 4 6 0.000170507 -0.000042588 0.000325504 5 1 0.000009952 -0.000049457 0.000065338 6 1 -0.000035990 -0.000006734 -0.000007888 7 6 -0.000008699 -0.000415837 0.000238601 8 1 0.000025668 0.000063121 -0.000025710 9 6 -0.000229708 -0.000020664 0.000129972 10 1 0.000046693 -0.000017723 -0.000015668 11 1 -0.000027296 0.000013639 0.000006015 12 1 0.000007397 -0.000035864 -0.000014690 13 6 -0.000018764 0.000010053 0.000054707 14 1 0.000000615 0.000003211 -0.000002449 15 1 0.000004922 -0.000017709 0.000003881 16 6 0.000015555 -0.000043061 0.000044537 17 1 -0.000000432 0.000027204 0.000008075 18 1 0.000014153 0.000023698 0.000021796 19 6 0.000006908 -0.000055059 -0.000096564 20 6 0.000135608 0.000132764 -0.000143954 21 8 -0.000207461 -0.000193571 0.000021368 22 8 0.000000544 0.000245176 0.000092453 23 8 0.000048862 0.000011421 -0.000009266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495818 RMS 0.000124921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234172 RMS 0.000046072 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 6 10 9 11 12 DE= -8.42D-05 DEPred=-8.87D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 7.63D-02 DXNew= 4.8579D-01 2.2898D-01 Trust test= 9.49D-01 RLast= 7.63D-02 DXMaxT set to 2.89D-01 ITU= 1 0 -1 0 -1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00277 0.00392 0.00442 0.00667 0.01096 Eigenvalues --- 0.01341 0.02027 0.02153 0.02866 0.03563 Eigenvalues --- 0.03870 0.04414 0.04479 0.04710 0.04786 Eigenvalues --- 0.04976 0.05075 0.05090 0.05385 0.05434 Eigenvalues --- 0.05776 0.06603 0.07685 0.07814 0.07819 Eigenvalues --- 0.08625 0.08833 0.09220 0.09317 0.10651 Eigenvalues --- 0.12217 0.14312 0.15927 0.16000 0.18814 Eigenvalues --- 0.21493 0.23116 0.25043 0.25241 0.25302 Eigenvalues --- 0.26971 0.27126 0.27280 0.27591 0.27868 Eigenvalues --- 0.28163 0.28424 0.29711 0.29838 0.30793 Eigenvalues --- 0.31462 0.31490 0.31546 0.31580 0.31582 Eigenvalues --- 0.31582 0.31584 0.31608 0.31649 0.31865 Eigenvalues --- 0.61223 0.80341 0.93883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.63188262D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95196 0.04804 Iteration 1 RMS(Cart)= 0.00359830 RMS(Int)= 0.00002974 Iteration 2 RMS(Cart)= 0.00003685 RMS(Int)= 0.00001232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 -0.00003 0.00003 -0.00013 -0.00010 2.86142 R2 2.49364 -0.00004 -0.00008 -0.00015 -0.00023 2.49341 R3 2.02376 0.00004 0.00006 -0.00010 -0.00004 2.02372 R4 2.93074 -0.00023 -0.00009 -0.00097 -0.00106 2.92968 R5 2.04034 0.00003 0.00003 -0.00001 0.00003 2.04037 R6 2.93299 0.00007 0.00005 0.00042 0.00047 2.93346 R7 2.86165 -0.00004 0.00003 -0.00014 -0.00011 2.86154 R8 2.93014 -0.00012 -0.00009 -0.00006 -0.00016 2.92998 R9 2.04035 0.00003 0.00003 0.00001 0.00004 2.04038 R10 2.93310 0.00004 0.00003 -0.00017 -0.00014 2.93296 R11 2.02376 0.00003 0.00006 -0.00011 -0.00005 2.02371 R12 2.04414 0.00005 0.00003 0.00005 0.00007 2.04422 R13 2.90034 0.00003 -0.00007 0.00011 0.00004 2.90037 R14 2.86759 0.00001 0.00001 0.00004 0.00005 2.86764 R15 2.04432 0.00000 0.00001 -0.00001 0.00000 2.04433 R16 2.86766 0.00004 0.00001 0.00004 0.00005 2.86771 R17 2.04856 0.00000 0.00000 0.00002 0.00002 2.04858 R18 2.04390 0.00001 0.00002 -0.00008 -0.00006 2.04384 R19 2.95006 0.00001 0.00003 0.00007 0.00010 2.95017 R20 2.04853 0.00001 0.00001 0.00003 0.00003 2.04856 R21 2.04392 0.00000 0.00001 -0.00006 -0.00005 2.04387 R22 2.61096 0.00003 -0.00005 0.00065 0.00059 2.61155 R23 2.24778 -0.00023 -0.00009 0.00018 0.00009 2.24786 R24 2.61102 0.00000 -0.00004 0.00060 0.00055 2.61158 R25 2.24758 -0.00004 -0.00008 0.00033 0.00025 2.24783 A1 2.00273 0.00001 0.00003 -0.00009 -0.00007 2.00266 A2 2.11324 -0.00001 0.00006 -0.00013 -0.00009 2.11315 A3 2.16722 0.00000 -0.00009 0.00023 0.00012 2.16734 A4 1.88288 -0.00009 -0.00008 -0.00134 -0.00142 1.88146 A5 1.96396 0.00001 0.00003 -0.00026 -0.00024 1.96373 A6 1.88528 0.00004 -0.00006 0.00130 0.00125 1.88652 A7 1.91550 0.00001 0.00005 -0.00028 -0.00022 1.91528 A8 1.86298 0.00004 0.00003 0.00033 0.00036 1.86334 A9 1.94928 -0.00001 0.00002 0.00023 0.00026 1.94953 A10 1.88158 -0.00003 -0.00003 0.00141 0.00138 1.88297 A11 1.96384 0.00001 0.00003 -0.00020 -0.00017 1.96367 A12 1.88637 -0.00001 -0.00013 -0.00102 -0.00115 1.88522 A13 1.91561 0.00001 0.00006 -0.00028 -0.00022 1.91540 A14 1.86309 0.00004 0.00007 -0.00003 0.00004 1.86313 A15 1.94935 -0.00002 -0.00001 0.00017 0.00017 1.94952 A16 2.00267 0.00001 0.00003 -0.00005 -0.00002 2.00265 A17 2.16726 -0.00001 -0.00010 0.00020 0.00010 2.16736 A18 2.11325 0.00000 0.00006 -0.00013 -0.00007 2.11318 A19 1.91973 -0.00001 -0.00005 0.00079 0.00073 1.92046 A20 1.91698 0.00006 0.00003 -0.00017 -0.00014 1.91684 A21 1.92471 0.00004 0.00004 0.00018 0.00023 1.92494 A22 1.97244 -0.00004 0.00002 -0.00069 -0.00066 1.97178 A23 1.90159 0.00001 0.00002 -0.00034 -0.00031 1.90129 A24 1.82632 -0.00006 -0.00006 0.00020 0.00012 1.82644 A25 1.91712 -0.00004 0.00006 0.00001 0.00008 1.91720 A26 1.92040 0.00002 -0.00009 0.00022 0.00013 1.92053 A27 1.92458 0.00006 0.00005 0.00058 0.00065 1.92523 A28 1.97235 -0.00003 -0.00002 -0.00098 -0.00099 1.97136 A29 1.82600 0.00001 0.00002 0.00032 0.00032 1.82631 A30 1.90125 -0.00002 -0.00002 -0.00012 -0.00014 1.90112 A31 1.91186 -0.00001 0.00005 0.00014 0.00019 1.91206 A32 1.90162 0.00000 0.00004 -0.00023 -0.00019 1.90143 A33 1.90789 0.00001 -0.00001 -0.00044 -0.00045 1.90744 A34 1.88205 0.00001 0.00003 0.00007 0.00009 1.88215 A35 1.93227 0.00000 0.00000 0.00025 0.00025 1.93252 A36 1.92774 -0.00001 -0.00010 0.00022 0.00012 1.92786 A37 1.90757 -0.00003 0.00003 0.00015 0.00018 1.90775 A38 1.91219 0.00002 0.00003 -0.00029 -0.00026 1.91194 A39 1.90126 0.00003 0.00002 0.00036 0.00038 1.90164 A40 1.93257 -0.00001 -0.00003 -0.00041 -0.00043 1.93214 A41 1.92765 0.00000 -0.00010 0.00040 0.00031 1.92796 A42 1.88220 -0.00001 0.00003 -0.00020 -0.00017 1.88202 A43 1.90118 0.00010 0.00009 0.00020 0.00023 1.90141 A44 2.24802 -0.00009 -0.00001 -0.00056 -0.00054 2.24748 A45 2.13388 -0.00001 -0.00008 0.00039 0.00033 2.13421 A46 1.90133 0.00005 0.00002 0.00014 0.00011 1.90145 A47 2.24784 -0.00004 0.00005 -0.00061 -0.00051 2.24733 A48 2.13393 -0.00002 -0.00009 0.00041 0.00036 2.13428 A49 1.96841 -0.00009 -0.00007 0.00038 0.00022 1.96863 D1 -0.99698 -0.00010 -0.00018 -0.00652 -0.00669 -1.00368 D2 -3.11254 -0.00006 -0.00021 -0.00509 -0.00530 -3.11784 D3 1.01080 -0.00008 -0.00021 -0.00615 -0.00636 1.00444 D4 2.14351 0.00000 0.00044 0.00297 0.00341 2.14692 D5 0.02795 0.00005 0.00041 0.00439 0.00480 0.03276 D6 -2.13189 0.00003 0.00041 0.00333 0.00374 -2.12815 D7 -0.00285 0.00012 0.00034 0.00862 0.00896 0.00611 D8 -3.14051 0.00005 0.00046 0.00154 0.00200 -3.13852 D9 3.13989 0.00001 -0.00031 -0.00119 -0.00151 3.13838 D10 0.00222 -0.00006 -0.00019 -0.00828 -0.00847 -0.00625 D11 3.12829 0.00001 -0.00010 0.00034 0.00024 3.12853 D12 0.94676 0.00003 -0.00011 0.00079 0.00067 0.94743 D13 -1.05717 0.00004 -0.00008 0.00054 0.00047 -1.05669 D14 -1.00943 -0.00003 -0.00008 -0.00100 -0.00109 -1.01052 D15 3.09222 -0.00002 -0.00010 -0.00056 -0.00066 3.09156 D16 1.08830 0.00000 -0.00006 -0.00081 -0.00086 1.08744 D17 1.10585 -0.00001 -0.00001 -0.00068 -0.00069 1.10516 D18 -1.07568 0.00000 -0.00003 -0.00023 -0.00026 -1.07595 D19 -3.07961 0.00002 0.00001 -0.00048 -0.00046 -3.08007 D20 -0.95187 0.00002 -0.00004 -0.00009 -0.00013 -0.95200 D21 -3.07229 0.00004 -0.00005 0.00050 0.00046 -3.07183 D22 1.15573 0.00002 -0.00012 0.00071 0.00059 1.15632 D23 1.06897 -0.00004 -0.00014 -0.00084 -0.00098 1.06799 D24 -1.05145 -0.00002 -0.00015 -0.00025 -0.00039 -1.05185 D25 -3.10661 -0.00004 -0.00022 -0.00004 -0.00026 -3.10687 D26 -3.12056 -0.00001 -0.00004 -0.00083 -0.00087 -3.12143 D27 1.04221 0.00001 -0.00005 -0.00024 -0.00029 1.04191 D28 -1.01296 -0.00001 -0.00013 -0.00003 -0.00016 -1.01311 D29 1.00147 -0.00005 -0.00027 -0.00626 -0.00653 0.99494 D30 -2.14391 0.00001 -0.00039 0.00059 0.00019 -2.14372 D31 3.11621 -0.00005 -0.00019 -0.00578 -0.00597 3.11023 D32 -0.02918 0.00002 -0.00031 0.00107 0.00075 -0.02842 D33 -1.00634 -0.00008 -0.00027 -0.00643 -0.00670 -1.01304 D34 2.13147 -0.00001 -0.00039 0.00042 0.00003 2.13149 D35 -0.94841 -0.00002 -0.00004 0.00053 0.00050 -0.94792 D36 -3.13040 0.00003 0.00000 0.00161 0.00162 -3.12878 D37 1.05513 0.00000 0.00005 0.00125 0.00129 1.05643 D38 -3.09297 -0.00002 -0.00010 0.00006 -0.00004 -3.09301 D39 1.00823 0.00003 -0.00005 0.00114 0.00108 1.00931 D40 -1.08942 0.00000 0.00000 0.00078 0.00076 -1.08866 D41 1.07471 -0.00003 -0.00017 0.00003 -0.00014 1.07458 D42 -1.10727 0.00002 -0.00012 0.00111 0.00098 -1.10629 D43 3.07826 -0.00001 -0.00007 0.00075 0.00066 3.07892 D44 3.07071 0.00000 0.00000 0.00023 0.00023 3.07095 D45 -1.15747 0.00000 0.00009 0.00026 0.00034 -1.15712 D46 0.95066 0.00000 -0.00002 0.00011 0.00009 0.95076 D47 1.05079 0.00002 0.00007 -0.00090 -0.00083 1.04996 D48 3.10579 0.00003 0.00015 -0.00087 -0.00072 3.10507 D49 -1.06926 0.00002 0.00005 -0.00101 -0.00097 -1.07023 D50 -1.04312 -0.00001 -0.00005 -0.00063 -0.00068 -1.04381 D51 1.01188 -0.00001 0.00003 -0.00061 -0.00057 1.01131 D52 3.12001 -0.00001 -0.00007 -0.00075 -0.00082 3.11919 D53 0.00058 0.00001 0.00017 0.00072 0.00089 0.00147 D54 2.15237 -0.00001 0.00008 0.00033 0.00041 2.15278 D55 -2.06494 -0.00004 0.00006 -0.00014 -0.00008 -2.06503 D56 -2.15029 0.00000 0.00019 0.00032 0.00051 -2.14978 D57 0.00150 -0.00002 0.00011 -0.00008 0.00003 0.00153 D58 2.06737 -0.00005 0.00009 -0.00055 -0.00046 2.06691 D59 2.06636 0.00005 0.00019 0.00096 0.00116 2.06752 D60 -2.06503 0.00003 0.00011 0.00056 0.00068 -2.06436 D61 0.00084 0.00000 0.00009 0.00010 0.00018 0.00102 D62 2.09022 0.00001 -0.00011 -0.01241 -0.01253 2.07769 D63 -1.03611 -0.00002 0.00006 -0.01462 -0.01456 -1.05067 D64 -2.08435 0.00003 -0.00014 -0.01155 -0.01168 -2.09604 D65 1.07251 0.00000 0.00004 -0.01375 -0.01371 1.05880 D66 0.02970 -0.00005 -0.00013 -0.01242 -0.01255 0.01715 D67 -3.09662 -0.00008 0.00004 -0.01462 -0.01458 -3.11120 D68 -2.09157 0.00007 -0.00013 0.01178 0.01165 -2.07992 D69 1.03612 0.00003 0.00158 0.00688 0.00847 1.04460 D70 -0.03113 0.00005 -0.00002 0.01225 0.01224 -0.01889 D71 3.09657 0.00001 0.00170 0.00736 0.00906 3.10563 D72 2.08246 0.00002 -0.00004 0.01122 0.01118 2.09364 D73 -1.07302 -0.00003 0.00167 0.00633 0.00800 -1.06502 D74 0.00026 0.00000 0.00010 0.00156 0.00166 0.00192 D75 2.10830 0.00000 0.00015 0.00104 0.00118 2.10949 D76 -2.09118 -0.00002 0.00011 0.00078 0.00089 -2.09029 D77 -2.10740 0.00001 0.00005 0.00152 0.00156 -2.10584 D78 0.00065 0.00000 0.00009 0.00099 0.00108 0.00173 D79 2.08435 -0.00001 0.00006 0.00073 0.00079 2.08514 D80 2.09240 0.00001 0.00008 0.00114 0.00121 2.09361 D81 -2.08274 0.00000 0.00013 0.00061 0.00074 -2.08201 D82 0.00096 -0.00001 0.00009 0.00035 0.00044 0.00140 D83 -0.05289 0.00009 0.00013 0.02160 0.02173 -0.03116 D84 3.07463 0.00011 -0.00003 0.02362 0.02359 3.09822 D85 0.05347 -0.00010 -0.00007 -0.02154 -0.02161 0.03186 D86 -3.07532 -0.00006 -0.00165 -0.01702 -0.01867 -3.09399 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.021869 0.001800 NO RMS Displacement 0.003597 0.001200 NO Predicted change in Energy=-8.370710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278242 -0.822812 0.082871 2 6 0 1.672421 -0.290428 -0.173309 3 6 0 -0.058077 1.499699 0.529308 4 6 0 -0.603362 0.089522 0.445339 5 1 0 0.056817 -1.865354 -0.021602 6 1 0 -1.630061 -0.120193 0.666099 7 6 0 1.569100 0.800207 -1.270277 8 1 0 2.547038 1.215884 -1.472857 9 6 0 0.541530 1.861551 -0.853993 10 1 0 0.954127 2.861281 -0.829114 11 1 0 -0.815640 2.220488 0.798316 12 1 0 2.357969 -1.062183 -0.489856 13 6 0 1.119035 1.499726 1.540881 14 1 0 1.574747 2.482998 1.567223 15 1 0 0.733200 1.286797 2.528579 16 6 0 2.162526 0.418331 1.117872 17 1 0 3.131352 0.870245 0.938095 18 1 0 2.281077 -0.319146 1.900091 19 6 0 1.011108 0.207353 -2.550880 20 6 0 -0.530944 1.798228 -1.925757 21 8 0 -0.172789 0.848159 -2.863297 22 8 0 1.453850 -0.670923 -3.219881 23 8 0 -1.543989 2.416831 -2.003074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514198 0.000000 3 C 2.388823 2.587054 0.000000 4 C 1.319456 2.388781 1.514261 0.000000 5 H 1.070905 2.261323 3.411787 2.115517 0.000000 6 H 2.115526 3.411740 2.261393 1.070900 2.522712 7 C 2.476190 1.550322 2.524976 2.857972 3.309291 8 H 3.424034 2.173190 3.297854 3.856577 4.219167 9 C 2.855317 2.524531 1.550479 2.477726 3.849369 10 H 3.855007 3.298377 2.173424 3.425295 4.878352 11 H 3.312116 3.665951 1.079723 2.170407 4.257646 12 H 2.170387 1.079715 3.665954 3.312174 2.481863 13 C 2.868260 2.539555 1.552054 2.481035 3.859200 14 H 3.848715 3.275803 2.170313 3.425129 4.872027 15 H 3.261737 3.266493 2.160679 2.749500 4.110594 16 C 2.482376 1.552318 2.539063 2.865405 3.308720 17 H 3.426089 2.170451 3.276549 3.847131 4.225787 18 H 2.750876 2.161082 3.264795 3.256271 3.321294 19 C 2.921468 2.517531 3.507260 3.405543 3.406469 20 C 3.399885 3.505478 2.517949 2.923528 4.170504 21 O 3.416940 3.455028 3.456506 3.421695 3.935874 22 O 3.509030 3.078011 4.588458 4.271327 3.688815 23 O 4.262274 4.585039 3.076040 3.506547 4.982562 6 7 8 9 10 6 H 0.000000 7 C 3.851145 0.000000 8 H 4.879384 1.081753 0.000000 9 C 3.309652 1.534811 2.195892 0.000000 10 H 4.219345 2.195642 2.378886 1.081811 0.000000 11 H 2.481844 3.461684 4.180317 2.168149 2.488215 12 H 4.257694 2.167918 2.488299 3.461252 4.180842 13 C 3.308611 2.931638 3.346996 2.489950 2.738230 14 H 4.226041 3.298973 3.434096 2.704814 2.504136 15 H 3.321664 3.920053 4.393920 3.436404 3.715092 16 C 3.857177 2.490229 2.737850 2.932364 3.349475 17 H 4.870934 2.706001 2.504711 3.301733 3.439122 18 H 4.106009 3.436728 3.715351 3.920005 4.395961 19 C 4.175166 1.517489 2.130340 2.415843 3.164026 20 C 3.406775 2.415757 3.165156 1.517527 2.130292 21 O 3.939288 2.360972 3.076687 2.361042 3.075793 22 O 4.991458 2.445089 2.794136 3.583738 4.294410 23 O 3.683529 3.583544 4.296499 2.445018 2.795765 11 12 13 14 15 11 H 0.000000 12 H 4.744166 0.000000 13 C 2.194052 3.496031 0.000000 14 H 2.524694 4.172927 1.084063 0.000000 15 H 2.502897 4.155543 1.081552 1.750230 0.000000 16 C 3.495619 2.194291 1.561161 2.193228 2.187990 17 H 4.173899 2.524171 2.192947 2.328045 2.907626 18 H 4.153709 2.503970 2.188074 2.908903 2.317321 19 C 4.313563 2.770122 4.292364 4.738673 5.200321 20 C 2.771268 4.311564 3.850859 4.135669 4.658405 21 O 3.962821 3.960728 4.635746 5.035483 5.485030 22 O 5.445801 2.902336 5.242965 5.733952 6.115293 23 O 2.901177 5.442302 4.526853 4.741088 5.196003 16 17 18 19 20 16 C 0.000000 17 H 1.084052 0.000000 18 H 1.081570 1.750159 0.000000 19 C 3.850976 4.136158 4.658451 0.000000 20 C 4.292152 4.740802 5.198831 2.302082 0.000000 21 O 4.635532 5.036707 5.483970 1.381972 1.381987 22 O 4.528223 4.741094 5.198285 1.189518 3.422114 23 O 5.241427 5.735958 6.111579 3.422047 1.189500 21 22 23 21 O 0.000000 22 O 2.254044 0.000000 23 O 2.254087 4.472347 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899190 -0.657832 1.461899 2 6 0 1.037727 -1.294415 0.095017 3 6 0 1.041976 1.292631 0.090118 4 6 0 0.905621 0.661607 1.459863 5 1 0 0.813237 -1.257675 2.344870 6 1 0 0.820022 1.265025 2.340423 7 6 0 -0.119612 -0.768335 -0.792285 8 1 0 -0.047430 -1.191872 -1.785056 9 6 0 -0.117845 0.766474 -0.794166 10 1 0 -0.046192 1.187012 -1.788313 11 1 0 1.012048 2.371306 0.127095 12 1 0 1.004591 -2.372846 0.135929 13 6 0 2.359791 0.776632 -0.547049 14 1 0 2.447182 1.157280 -1.558316 15 1 0 3.197245 1.155336 0.023046 16 6 0 2.358014 -0.784522 -0.542589 17 1 0 2.446293 -1.170755 -1.551648 18 1 0 3.193791 -1.161969 0.030827 19 6 0 -1.459389 -1.149777 -0.190393 20 6 0 -1.456201 1.152302 -0.191813 21 8 0 -2.164682 0.002413 0.100927 22 8 0 -1.892704 -2.234216 0.035844 23 8 0 -1.884667 2.238124 0.036920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2923580 0.9165308 0.6753969 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.1783159854 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_exo_HF_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000332 -0.000126 0.000629 Ang= 0.08 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721311369 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254046 -0.000155438 0.000929282 2 6 -0.000032260 0.000020151 -0.000262902 3 6 -0.000041182 0.000027720 0.000151819 4 6 -0.000171190 0.000196168 -0.000816192 5 1 -0.000072522 -0.000025496 -0.000177496 6 1 -0.000029087 -0.000038344 0.000120279 7 6 0.000078628 0.000118684 -0.000112242 8 1 0.000016866 -0.000031398 -0.000006463 9 6 0.000088196 0.000098386 -0.000162664 10 1 -0.000043537 -0.000010561 0.000091520 11 1 -0.000001640 0.000026939 0.000052674 12 1 0.000053785 -0.000036062 0.000049813 13 6 0.000032897 0.000026176 0.000016997 14 1 0.000024623 -0.000021537 0.000004185 15 1 0.000019872 -0.000019767 0.000034235 16 6 -0.000010293 0.000003223 -0.000063679 17 1 -0.000004569 -0.000011612 -0.000025404 18 1 -0.000041584 -0.000010973 0.000009827 19 6 -0.000059195 0.000039581 -0.000081514 20 6 -0.000294219 -0.000501687 0.000262451 21 8 0.000279527 0.000353858 -0.000118834 22 8 -0.000307524 0.000125692 0.000226406 23 8 0.000260361 -0.000173703 -0.000122097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929282 RMS 0.000203520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334599 RMS 0.000077839 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 6 10 9 11 12 13 DE= 6.09D-06 DEPred=-8.37D-06 R=-7.28D-01 Trust test=-7.28D-01 RLast= 6.35D-02 DXMaxT set to 1.44D-01 ITU= -1 1 0 -1 0 -1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00332 0.00412 0.00517 0.00675 0.01323 Eigenvalues --- 0.01797 0.01925 0.02155 0.02936 0.03526 Eigenvalues --- 0.03840 0.04262 0.04479 0.04654 0.04832 Eigenvalues --- 0.04930 0.05047 0.05085 0.05312 0.05439 Eigenvalues --- 0.05770 0.06621 0.07673 0.07815 0.07831 Eigenvalues --- 0.08629 0.08794 0.09233 0.09401 0.10667 Eigenvalues --- 0.12215 0.14296 0.15958 0.16003 0.18793 Eigenvalues --- 0.21604 0.23123 0.25056 0.25169 0.25277 Eigenvalues --- 0.26890 0.27149 0.27298 0.27633 0.27790 Eigenvalues --- 0.28312 0.28387 0.29694 0.29845 0.31187 Eigenvalues --- 0.31462 0.31487 0.31546 0.31580 0.31582 Eigenvalues --- 0.31582 0.31583 0.31608 0.31854 0.31982 Eigenvalues --- 0.60934 0.80303 0.96347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-3.30552356D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.36182 0.61384 0.02434 Iteration 1 RMS(Cart)= 0.00217444 RMS(Int)= 0.00000984 Iteration 2 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86142 0.00003 0.00008 0.00001 0.00009 2.86151 R2 2.49341 0.00004 0.00011 -0.00003 0.00008 2.49349 R3 2.02372 0.00006 0.00006 0.00010 0.00016 2.02388 R4 2.92968 0.00010 0.00063 -0.00040 0.00023 2.92992 R5 2.04037 0.00005 0.00000 0.00009 0.00009 2.04046 R6 2.93346 -0.00006 -0.00027 0.00001 -0.00026 2.93319 R7 2.86154 -0.00001 0.00008 -0.00007 0.00002 2.86155 R8 2.92998 -0.00002 0.00005 -0.00031 -0.00025 2.92973 R9 2.04038 0.00003 -0.00001 0.00008 0.00007 2.04045 R10 2.93296 0.00007 0.00010 0.00016 0.00027 2.93322 R11 2.02371 0.00006 0.00006 0.00010 0.00016 2.02387 R12 2.04422 0.00000 -0.00003 0.00010 0.00007 2.04429 R13 2.90037 -0.00002 -0.00006 0.00021 0.00015 2.90052 R14 2.86764 -0.00005 -0.00003 -0.00001 -0.00004 2.86760 R15 2.04433 -0.00002 0.00000 -0.00002 -0.00001 2.04431 R16 2.86771 -0.00004 -0.00002 0.00000 -0.00003 2.86768 R17 2.04858 -0.00001 -0.00001 0.00000 -0.00001 2.04857 R18 2.04384 0.00003 0.00005 0.00002 0.00007 2.04391 R19 2.95017 0.00002 -0.00005 0.00002 -0.00003 2.95014 R20 2.04856 0.00000 -0.00002 0.00001 -0.00001 2.04856 R21 2.04387 0.00001 0.00004 0.00000 0.00004 2.04391 R22 2.61155 -0.00027 -0.00040 -0.00017 -0.00057 2.61098 R23 2.24786 -0.00033 -0.00010 -0.00018 -0.00028 2.24758 R24 2.61158 -0.00029 -0.00038 -0.00027 -0.00065 2.61093 R25 2.24783 -0.00030 -0.00020 -0.00003 -0.00023 2.24760 A1 2.00266 0.00000 0.00006 0.00003 0.00010 2.00276 A2 2.11315 0.00002 0.00008 0.00004 0.00012 2.11327 A3 2.16734 -0.00002 -0.00013 -0.00006 -0.00018 2.16715 A4 1.88146 0.00006 0.00087 -0.00023 0.00063 1.88209 A5 1.96373 -0.00001 0.00016 -0.00003 0.00014 1.96387 A6 1.88652 -0.00005 -0.00082 -0.00003 -0.00086 1.88567 A7 1.91528 0.00003 0.00017 0.00018 0.00035 1.91562 A8 1.86334 -0.00004 -0.00021 0.00014 -0.00007 1.86327 A9 1.94953 0.00000 -0.00015 -0.00003 -0.00019 1.94935 A10 1.88297 -0.00002 -0.00090 -0.00027 -0.00117 1.88179 A11 1.96367 -0.00001 0.00013 0.00002 0.00014 1.96381 A12 1.88522 0.00004 0.00067 0.00008 0.00075 1.88596 A13 1.91540 0.00002 0.00017 0.00015 0.00032 1.91572 A14 1.86313 -0.00004 0.00001 0.00014 0.00015 1.86327 A15 1.94952 0.00002 -0.00011 -0.00010 -0.00022 1.94930 A16 2.00265 0.00001 0.00003 0.00006 0.00009 2.00273 A17 2.16736 -0.00002 -0.00011 -0.00007 -0.00019 2.16717 A18 2.11318 0.00000 0.00008 0.00002 0.00009 2.11327 A19 1.92046 -0.00003 -0.00049 0.00018 -0.00031 1.92015 A20 1.91684 -0.00005 0.00010 0.00017 0.00027 1.91711 A21 1.92494 0.00007 -0.00013 0.00026 0.00013 1.92507 A22 1.97178 0.00007 0.00043 -0.00025 0.00018 1.97196 A23 1.90129 0.00001 0.00021 -0.00014 0.00007 1.90136 A24 1.82644 -0.00008 -0.00011 -0.00023 -0.00033 1.82611 A25 1.91720 0.00007 -0.00002 -0.00009 -0.00011 1.91709 A26 1.92053 -0.00008 -0.00013 -0.00004 -0.00016 1.92037 A27 1.92523 -0.00001 -0.00039 0.00024 -0.00015 1.92508 A28 1.97136 0.00004 0.00062 -0.00014 0.00048 1.97184 A29 1.82631 -0.00009 -0.00019 -0.00003 -0.00022 1.82610 A30 1.90112 0.00008 0.00008 0.00007 0.00015 1.90127 A31 1.91206 0.00003 -0.00010 0.00001 -0.00009 1.91196 A32 1.90143 0.00004 0.00014 0.00010 0.00024 1.90167 A33 1.90744 -0.00004 0.00029 0.00004 0.00032 1.90776 A34 1.88215 -0.00001 -0.00005 0.00005 0.00001 1.88215 A35 1.93252 0.00000 -0.00016 -0.00011 -0.00027 1.93225 A36 1.92786 -0.00001 -0.00012 -0.00008 -0.00021 1.92765 A37 1.90775 0.00006 -0.00010 0.00000 -0.00010 1.90765 A38 1.91194 -0.00003 0.00018 0.00002 0.00020 1.91214 A39 1.90164 -0.00002 -0.00023 0.00009 -0.00014 1.90150 A40 1.93214 0.00001 0.00026 -0.00007 0.00019 1.93234 A41 1.92796 -0.00004 -0.00024 -0.00010 -0.00034 1.92762 A42 1.88202 0.00002 0.00013 0.00006 0.00019 1.88221 A43 1.90141 0.00009 -0.00010 0.00026 0.00017 1.90159 A44 2.24748 0.00008 0.00034 -0.00017 0.00017 2.24765 A45 2.13421 -0.00016 -0.00025 -0.00009 -0.00035 2.13386 A46 1.90145 0.00009 -0.00006 0.00016 0.00012 1.90157 A47 2.24733 0.00010 0.00036 -0.00003 0.00032 2.24765 A48 2.13428 -0.00019 -0.00027 -0.00014 -0.00041 2.13387 A49 1.96863 -0.00002 -0.00017 -0.00011 -0.00025 1.96838 D1 -1.00368 0.00018 0.00418 0.00059 0.00476 -0.99891 D2 -3.11784 0.00010 0.00328 0.00054 0.00382 -3.11402 D3 1.00444 0.00014 0.00395 0.00062 0.00457 1.00901 D4 2.14692 -0.00002 -0.00195 -0.00166 -0.00362 2.14330 D5 0.03276 -0.00010 -0.00286 -0.00171 -0.00457 0.02819 D6 -2.12815 -0.00006 -0.00218 -0.00163 -0.00381 -2.13196 D7 0.00611 -0.00022 -0.00555 -0.00103 -0.00657 -0.00046 D8 -3.13852 -0.00005 -0.00104 0.00145 0.00041 -3.13811 D9 3.13838 -0.00001 0.00080 0.00130 0.00211 3.14049 D10 -0.00625 0.00015 0.00531 0.00378 0.00909 0.00284 D11 3.12853 -0.00001 -0.00020 0.00031 0.00011 3.12864 D12 0.94743 -0.00005 -0.00048 0.00040 -0.00009 0.94734 D13 -1.05669 0.00003 -0.00034 0.00043 0.00008 -1.05661 D14 -1.01052 0.00004 0.00065 0.00024 0.00090 -1.00962 D15 3.09156 0.00000 0.00037 0.00033 0.00070 3.09226 D16 1.08744 0.00008 0.00051 0.00036 0.00087 1.08831 D17 1.10516 0.00003 0.00043 0.00039 0.00083 1.10599 D18 -1.07595 0.00000 0.00016 0.00047 0.00063 -1.07532 D19 -3.08007 0.00008 0.00030 0.00050 0.00080 -3.07927 D20 -0.95200 -0.00001 0.00006 0.00036 0.00042 -0.95157 D21 -3.07183 -0.00003 -0.00031 0.00043 0.00012 -3.07171 D22 1.15632 -0.00003 -0.00044 0.00030 -0.00014 1.15619 D23 1.06799 0.00002 0.00055 0.00015 0.00070 1.06870 D24 -1.05185 0.00000 0.00018 0.00022 0.00040 -1.05145 D25 -3.10687 0.00000 0.00005 0.00009 0.00014 -3.10673 D26 -3.12143 0.00004 0.00054 0.00044 0.00097 -3.12046 D27 1.04191 0.00001 0.00016 0.00051 0.00067 1.04258 D28 -1.01311 0.00002 0.00004 0.00038 0.00041 -1.01270 D29 0.99494 0.00012 0.00403 0.00081 0.00485 0.99978 D30 -2.14372 -0.00004 -0.00032 -0.00158 -0.00190 -2.14562 D31 3.11023 0.00011 0.00371 0.00082 0.00454 3.11477 D32 -0.02842 -0.00004 -0.00064 -0.00157 -0.00221 -0.03063 D33 -1.01304 0.00016 0.00414 0.00075 0.00489 -1.00814 D34 2.13149 0.00000 -0.00022 -0.00163 -0.00185 2.12964 D35 -0.94792 0.00000 -0.00034 0.00021 -0.00013 -0.94804 D36 -3.12878 -0.00004 -0.00103 0.00048 -0.00055 -3.12933 D37 1.05643 -0.00007 -0.00080 0.00026 -0.00054 1.05589 D38 -3.09301 0.00002 -0.00003 0.00027 0.00025 -3.09276 D39 1.00931 -0.00002 -0.00072 0.00054 -0.00018 1.00913 D40 -1.08866 -0.00005 -0.00049 0.00032 -0.00016 -1.08883 D41 1.07458 0.00001 0.00000 0.00023 0.00023 1.07481 D42 -1.10629 -0.00003 -0.00069 0.00050 -0.00019 -1.10648 D43 3.07892 -0.00006 -0.00046 0.00028 -0.00018 3.07875 D44 3.07095 -0.00003 -0.00015 0.00010 -0.00005 3.07090 D45 -1.15712 -0.00001 -0.00018 0.00022 0.00005 -1.15708 D46 0.95076 -0.00002 -0.00007 0.00020 0.00014 0.95090 D47 1.04996 0.00000 0.00056 0.00031 0.00087 1.05083 D48 3.10507 0.00003 0.00053 0.00043 0.00097 3.10604 D49 -1.07023 0.00001 0.00064 0.00042 0.00106 -1.06917 D50 -1.04381 -0.00001 0.00041 0.00010 0.00051 -1.04329 D51 1.01131 0.00002 0.00038 0.00023 0.00061 1.01192 D52 3.11919 0.00001 0.00049 0.00021 0.00070 3.11989 D53 0.00147 -0.00001 -0.00048 -0.00061 -0.00110 0.00037 D54 2.15278 -0.00004 -0.00022 -0.00083 -0.00105 2.15173 D55 -2.06503 0.00002 0.00008 -0.00084 -0.00075 -2.06578 D56 -2.14978 0.00001 -0.00023 -0.00079 -0.00102 -2.15080 D57 0.00153 -0.00002 0.00004 -0.00101 -0.00097 0.00055 D58 2.06691 0.00004 0.00034 -0.00102 -0.00067 2.06623 D59 2.06752 0.00001 -0.00064 -0.00035 -0.00100 2.06652 D60 -2.06436 -0.00002 -0.00038 -0.00057 -0.00095 -2.06531 D61 0.00102 0.00004 -0.00007 -0.00058 -0.00065 0.00037 D62 2.07769 -0.00001 0.00794 -0.00021 0.00773 2.08542 D63 -1.05067 0.00003 0.00932 -0.00044 0.00888 -1.04178 D64 -2.09604 0.00001 0.00739 0.00009 0.00748 -2.08856 D65 1.05880 0.00005 0.00877 -0.00014 0.00863 1.06742 D66 0.01715 0.00006 0.00794 -0.00041 0.00754 0.02469 D67 -3.11120 0.00009 0.00932 -0.00064 0.00869 -3.10252 D68 -2.07992 -0.00015 -0.00750 0.00139 -0.00611 -2.08604 D69 1.04460 0.00001 -0.00461 0.00087 -0.00374 1.04086 D70 -0.01889 -0.00012 -0.00782 0.00139 -0.00643 -0.02532 D71 3.10563 0.00004 -0.00492 0.00087 -0.00405 3.10157 D72 2.09364 -0.00009 -0.00715 0.00124 -0.00591 2.08773 D73 -1.06502 0.00008 -0.00426 0.00072 -0.00354 -1.06856 D74 0.00192 -0.00001 -0.00101 -0.00056 -0.00157 0.00035 D75 2.10949 -0.00001 -0.00068 -0.00057 -0.00126 2.10823 D76 -2.09029 0.00000 -0.00051 -0.00061 -0.00112 -2.09141 D77 -2.10584 -0.00001 -0.00097 -0.00052 -0.00149 -2.10733 D78 0.00173 -0.00001 -0.00064 -0.00054 -0.00118 0.00055 D79 2.08514 0.00000 -0.00048 -0.00057 -0.00104 2.08409 D80 2.09361 0.00000 -0.00073 -0.00046 -0.00119 2.09242 D81 -2.08201 0.00000 -0.00041 -0.00048 -0.00088 -2.08289 D82 0.00140 0.00001 -0.00024 -0.00051 -0.00075 0.00065 D83 -0.03116 -0.00014 -0.01380 0.00137 -0.01243 -0.04359 D84 3.09822 -0.00018 -0.01507 0.00159 -0.01349 3.08474 D85 0.03186 0.00017 0.01376 -0.00177 0.01199 0.04385 D86 -3.09399 0.00002 0.01108 -0.00129 0.00979 -3.08420 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.012564 0.001800 NO RMS Displacement 0.002175 0.001200 NO Predicted change in Energy=-9.535673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279408 -0.823138 0.084865 2 6 0 1.673126 -0.290273 -0.173106 3 6 0 -0.058152 1.499744 0.529010 4 6 0 -0.603594 0.089765 0.442619 5 1 0 0.057350 -1.865369 -0.022198 6 1 0 -1.630103 -0.120509 0.664144 7 6 0 1.569069 0.800215 -1.270325 8 1 0 2.547068 1.215525 -1.473558 9 6 0 0.541790 1.861903 -0.853916 10 1 0 0.954320 2.861640 -0.828509 11 1 0 -0.815753 2.220419 0.798364 12 1 0 2.358977 -1.061957 -0.489335 13 6 0 1.118681 1.499209 1.541123 14 1 0 1.573938 2.482654 1.568551 15 1 0 0.732791 1.285062 2.528577 16 6 0 2.163153 0.418955 1.117681 17 1 0 3.131544 0.871695 0.937660 18 1 0 2.282322 -0.318426 1.899923 19 6 0 1.010032 0.207320 -2.550430 20 6 0 -0.530526 1.798788 -1.925828 21 8 0 -0.168611 0.854807 -2.867558 22 8 0 1.447644 -0.676445 -3.215301 23 8 0 -1.545197 2.414674 -2.001679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514247 0.000000 3 C 2.388931 2.587364 0.000000 4 C 1.319497 2.388933 1.514269 0.000000 5 H 1.070989 2.261511 3.411914 2.115526 0.000000 6 H 2.115534 3.411910 2.261529 1.070986 2.522518 7 C 2.476901 1.550446 2.524835 2.856463 3.308845 8 H 3.424487 2.173103 3.298216 3.855611 4.218655 9 C 2.856501 2.524933 1.550346 2.476566 3.849545 10 H 3.855820 3.298605 2.173181 3.424347 4.878453 11 H 3.312355 3.666312 1.079760 2.170541 4.257850 12 H 2.170564 1.079763 3.666313 3.312375 2.482172 13 C 2.866769 2.539338 1.552194 2.481828 3.858857 14 H 3.847777 3.276023 2.170363 3.425680 4.871942 15 H 3.259109 3.265731 2.161007 2.750615 4.109487 16 C 2.481531 1.552179 2.539455 2.866873 3.309360 17 H 3.425551 2.170473 3.276523 3.848082 4.226525 18 H 2.749698 2.160871 3.265420 3.258661 3.322361 19 C 2.922402 2.517729 3.506326 3.402344 3.405231 20 C 3.401967 3.506038 2.517696 2.921582 4.170786 21 O 3.425350 3.458797 3.459020 3.425167 3.942904 22 O 3.503910 3.074886 4.585093 4.263218 3.679995 23 O 4.262191 4.584542 3.074538 3.502343 4.980489 6 7 8 9 10 6 H 0.000000 7 C 3.850274 0.000000 8 H 4.878885 1.081789 0.000000 9 C 3.309318 1.534888 2.196111 0.000000 10 H 4.219060 2.196040 2.379628 1.081804 0.000000 11 H 2.482161 3.461766 4.180909 2.168290 2.488179 12 H 4.257887 2.168314 2.488171 3.461798 4.181234 13 C 3.308835 2.931839 3.347994 2.490092 2.738318 14 H 4.226143 3.299975 3.436135 2.705366 2.504687 15 H 3.321899 3.919961 4.394715 3.436639 3.715468 16 C 3.858174 2.490153 2.737961 2.932253 3.348976 17 H 4.871608 2.705852 2.504756 3.301073 3.437956 18 H 4.107724 3.436650 3.715302 3.920066 4.395538 19 C 4.172681 1.517470 2.130401 2.415586 3.164416 20 C 3.405984 2.415603 3.164859 1.517512 2.130383 21 O 3.944632 2.360862 3.073803 2.360861 3.073446 22 O 4.983140 2.445036 2.796775 3.583283 4.296299 23 O 3.679806 3.583296 4.296918 2.445083 2.797086 11 12 13 14 15 11 H 0.000000 12 H 4.744583 0.000000 13 C 2.194052 3.495807 0.000000 14 H 2.524396 4.173182 1.084055 0.000000 15 H 2.503302 4.154609 1.081590 1.750259 0.000000 16 C 3.495870 2.194071 1.561145 2.193014 2.187854 17 H 4.173681 2.524319 2.193071 2.327949 2.907904 18 H 4.154183 2.503452 2.187829 2.908206 2.316770 19 C 4.312827 2.771070 4.292037 4.739318 5.199490 20 C 2.771344 4.312379 3.850893 4.136076 4.658499 21 O 3.965182 3.964673 4.637762 5.036410 5.487797 22 O 5.442820 2.900007 5.240730 5.734203 6.111518 23 O 2.900011 5.442125 4.526120 4.741325 5.195043 16 17 18 19 20 16 C 0.000000 17 H 1.084049 0.000000 18 H 1.081590 1.750290 0.000000 19 C 3.850910 4.136300 4.658409 0.000000 20 C 4.292178 4.740235 5.199143 2.301352 0.000000 21 O 4.637803 5.036963 5.487479 1.381669 1.381643 22 O 4.526210 4.741239 5.195227 1.189368 3.420917 23 O 5.240721 5.735190 6.110830 3.420927 1.189380 21 22 23 21 O 0.000000 22 O 2.253428 0.000000 23 O 2.253424 4.470458 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901770 -0.659120 1.460982 2 6 0 1.039592 -1.293723 0.093053 3 6 0 1.040036 1.293641 0.091822 4 6 0 0.901673 0.660377 1.460341 5 1 0 0.813603 -1.260200 2.342995 6 1 0 0.815921 1.262317 2.342001 7 6 0 -0.118567 -0.767630 -0.793387 8 1 0 -0.046159 -1.190348 -1.786531 9 6 0 -0.118461 0.767257 -0.793829 10 1 0 -0.046541 1.189280 -1.787321 11 1 0 1.009130 2.372274 0.130262 12 1 0 1.008126 -2.372308 0.132440 13 6 0 2.359126 0.779940 -0.544905 14 1 0 2.447236 1.162639 -1.555327 15 1 0 3.195805 1.158083 0.026770 16 6 0 2.359019 -0.781204 -0.543892 17 1 0 2.447629 -1.165310 -1.553731 18 1 0 3.195283 -1.158686 0.028826 19 6 0 -1.457904 -1.150603 -0.191536 20 6 0 -1.457563 1.150748 -0.191682 21 8 0 -2.168057 0.000211 0.091870 22 8 0 -1.887198 -2.235074 0.041330 23 8 0 -1.886289 2.235383 0.041527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929123 0.9166024 0.6755401 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.2278954979 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_exo_HF_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000392 0.000095 -0.000609 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721320577 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036724 -0.000020047 -0.000194605 2 6 0.000011424 0.000024478 -0.000018825 3 6 -0.000012465 0.000003863 -0.000022296 4 6 0.000014843 -0.000015709 0.000229472 5 1 0.000023422 -0.000008316 0.000081386 6 1 -0.000016811 0.000016747 -0.000091171 7 6 0.000033034 -0.000035879 0.000016639 8 1 -0.000006014 0.000006263 -0.000010373 9 6 0.000003449 0.000057421 -0.000006157 10 1 0.000000423 -0.000005262 0.000002702 11 1 0.000003726 -0.000002450 0.000004507 12 1 -0.000001950 -0.000000513 0.000011394 13 6 0.000008324 0.000009133 0.000000976 14 1 -0.000004452 0.000000416 0.000002014 15 1 -0.000008205 -0.000002995 -0.000006553 16 6 -0.000009573 -0.000005652 -0.000000973 17 1 -0.000002651 -0.000000690 -0.000004559 18 1 0.000004960 0.000002197 -0.000000995 19 6 -0.000007241 -0.000004032 -0.000006439 20 6 -0.000045299 -0.000029421 0.000039375 21 8 0.000031595 0.000025136 -0.000028056 22 8 -0.000011962 -0.000008221 0.000007593 23 8 0.000028146 -0.000006465 -0.000005054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229472 RMS 0.000042667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064719 RMS 0.000010637 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 6 10 9 11 12 13 14 DE= -9.21D-06 DEPred=-9.54D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 2.4289D-01 1.1575D-01 Trust test= 9.66D-01 RLast= 3.86D-02 DXMaxT set to 1.44D-01 ITU= 1 -1 1 0 -1 0 -1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00351 0.00396 0.00602 0.00681 0.01326 Eigenvalues --- 0.02013 0.02133 0.02166 0.02939 0.03573 Eigenvalues --- 0.03885 0.04432 0.04482 0.04737 0.04835 Eigenvalues --- 0.04932 0.05076 0.05153 0.05374 0.05430 Eigenvalues --- 0.05804 0.06631 0.07695 0.07818 0.07848 Eigenvalues --- 0.08679 0.08930 0.09237 0.09477 0.10692 Eigenvalues --- 0.12207 0.14283 0.15979 0.16006 0.18817 Eigenvalues --- 0.21393 0.23096 0.25050 0.25094 0.25295 Eigenvalues --- 0.26884 0.27157 0.27285 0.27549 0.27713 Eigenvalues --- 0.28246 0.28390 0.29677 0.29831 0.31268 Eigenvalues --- 0.31462 0.31481 0.31546 0.31577 0.31582 Eigenvalues --- 0.31582 0.31583 0.31607 0.31890 0.32153 Eigenvalues --- 0.61282 0.80379 0.96589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.38264895D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.30407 0.24183 0.43066 0.02344 Iteration 1 RMS(Cart)= 0.00039527 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86151 0.00002 -0.00001 0.00003 0.00002 2.86154 R2 2.49349 0.00004 0.00001 0.00003 0.00004 2.49353 R3 2.02388 0.00000 -0.00006 0.00007 0.00001 2.02388 R4 2.92992 -0.00002 0.00028 -0.00035 -0.00007 2.92985 R5 2.04046 0.00000 -0.00006 0.00006 0.00000 2.04046 R6 2.93319 0.00000 -0.00001 0.00002 0.00002 2.93321 R7 2.86155 0.00001 0.00005 -0.00004 0.00001 2.86157 R8 2.92973 0.00001 0.00020 -0.00018 0.00002 2.92975 R9 2.04045 0.00000 -0.00005 0.00005 0.00000 2.04045 R10 2.93322 -0.00001 -0.00011 0.00008 -0.00003 2.93319 R11 2.02387 -0.00001 -0.00006 0.00007 0.00001 2.02388 R12 2.04429 0.00000 -0.00007 0.00008 0.00001 2.04429 R13 2.90052 0.00003 -0.00015 0.00022 0.00007 2.90058 R14 2.86760 0.00001 0.00001 0.00000 0.00001 2.86761 R15 2.04431 0.00000 0.00001 -0.00002 -0.00001 2.04431 R16 2.86768 -0.00001 0.00000 -0.00002 -0.00001 2.86767 R17 2.04857 0.00000 0.00000 -0.00001 0.00000 2.04856 R18 2.04391 0.00000 -0.00001 0.00001 0.00000 2.04391 R19 2.95014 0.00001 -0.00001 0.00002 0.00000 2.95014 R20 2.04856 0.00000 -0.00001 0.00001 0.00000 2.04855 R21 2.04391 0.00000 0.00000 0.00000 0.00000 2.04391 R22 2.61098 -0.00001 0.00010 -0.00017 -0.00006 2.61092 R23 2.24758 0.00000 0.00011 -0.00014 -0.00003 2.24755 R24 2.61093 0.00001 0.00018 -0.00023 -0.00005 2.61088 R25 2.24760 -0.00003 0.00001 -0.00003 -0.00003 2.24758 A1 2.00276 -0.00001 -0.00002 0.00001 -0.00001 2.00275 A2 2.11327 0.00000 -0.00002 0.00003 0.00001 2.11328 A3 2.16715 0.00001 0.00003 -0.00004 -0.00001 2.16715 A4 1.88209 0.00001 0.00017 -0.00025 -0.00008 1.88201 A5 1.96387 -0.00001 0.00002 -0.00003 -0.00001 1.96386 A6 1.88567 0.00000 0.00000 0.00006 0.00007 1.88573 A7 1.91562 0.00000 -0.00011 0.00020 0.00008 1.91571 A8 1.86327 -0.00001 -0.00010 0.00010 0.00000 1.86327 A9 1.94935 0.00000 0.00002 -0.00009 -0.00006 1.94928 A10 1.88179 0.00001 0.00017 -0.00010 0.00007 1.88187 A11 1.96381 0.00000 0.00000 0.00002 0.00001 1.96382 A12 1.88596 0.00000 -0.00006 -0.00002 -0.00008 1.88588 A13 1.91572 0.00000 -0.00009 0.00011 0.00002 1.91573 A14 1.86327 -0.00001 -0.00009 0.00008 -0.00001 1.86327 A15 1.94930 0.00000 0.00007 -0.00009 -0.00002 1.94929 A16 2.00273 0.00000 -0.00003 0.00004 0.00001 2.00274 A17 2.16717 0.00000 0.00004 -0.00005 -0.00001 2.16716 A18 2.11327 0.00000 0.00000 0.00001 0.00001 2.11328 A19 1.92015 0.00000 -0.00014 0.00020 0.00006 1.92021 A20 1.91711 0.00000 -0.00011 0.00007 -0.00004 1.91707 A21 1.92507 0.00000 -0.00017 0.00019 0.00001 1.92508 A22 1.97196 0.00000 0.00019 -0.00018 0.00001 1.97197 A23 1.90136 0.00000 0.00010 -0.00011 0.00000 1.90135 A24 1.82611 0.00000 0.00014 -0.00019 -0.00004 1.82607 A25 1.91709 0.00000 0.00007 -0.00003 0.00004 1.91713 A26 1.92037 0.00000 0.00001 -0.00005 -0.00004 1.92033 A27 1.92508 0.00000 -0.00017 0.00019 0.00003 1.92511 A28 1.97184 0.00000 0.00011 -0.00009 0.00001 1.97185 A29 1.82610 -0.00001 0.00002 -0.00005 -0.00003 1.82606 A30 1.90127 0.00000 -0.00005 0.00005 0.00000 1.90126 A31 1.91196 0.00000 0.00000 0.00002 0.00003 1.91199 A32 1.90167 -0.00001 -0.00006 0.00004 -0.00002 1.90165 A33 1.90776 0.00000 -0.00002 -0.00002 -0.00005 1.90772 A34 1.88215 0.00000 -0.00003 0.00006 0.00002 1.88218 A35 1.93225 0.00000 0.00007 -0.00005 0.00003 1.93228 A36 1.92765 0.00001 0.00004 -0.00005 -0.00001 1.92764 A37 1.90765 0.00001 0.00000 0.00006 0.00007 1.90772 A38 1.91214 -0.00001 -0.00001 -0.00003 -0.00004 1.91210 A39 1.90150 0.00000 -0.00006 0.00007 0.00001 1.90151 A40 1.93234 0.00000 0.00005 -0.00007 -0.00002 1.93231 A41 1.92762 0.00000 0.00005 -0.00007 -0.00002 1.92760 A42 1.88221 0.00000 -0.00003 0.00003 0.00000 1.88221 A43 1.90159 0.00000 -0.00018 0.00019 0.00001 1.90160 A44 2.24765 0.00001 0.00013 -0.00011 0.00001 2.24766 A45 2.13386 0.00000 0.00005 -0.00008 -0.00003 2.13383 A46 1.90157 0.00000 -0.00013 0.00013 0.00001 1.90158 A47 2.24765 0.00000 0.00004 -0.00002 0.00002 2.24767 A48 2.13387 0.00000 0.00008 -0.00012 -0.00003 2.13384 A49 1.96838 0.00000 0.00004 -0.00009 -0.00003 1.96835 D1 -0.99891 -0.00001 -0.00036 -0.00005 -0.00042 -0.99933 D2 -3.11402 -0.00002 -0.00035 -0.00011 -0.00046 -3.11449 D3 1.00901 -0.00002 -0.00040 -0.00003 -0.00043 1.00858 D4 2.14330 0.00002 0.00118 0.00043 0.00162 2.14492 D5 0.02819 0.00002 0.00120 0.00038 0.00157 0.02976 D6 -2.13196 0.00002 0.00115 0.00046 0.00161 -2.13035 D7 -0.00046 0.00002 0.00067 -0.00015 0.00052 0.00006 D8 -3.13811 -0.00003 -0.00097 -0.00089 -0.00186 -3.13997 D9 3.14049 -0.00002 -0.00093 -0.00065 -0.00159 3.13890 D10 0.00284 -0.00006 -0.00257 -0.00140 -0.00397 -0.00113 D11 3.12864 0.00000 -0.00023 0.00035 0.00011 3.12875 D12 0.94734 0.00000 -0.00030 0.00038 0.00008 0.94742 D13 -1.05661 0.00000 -0.00031 0.00046 0.00015 -1.05646 D14 -1.00962 0.00000 -0.00017 0.00027 0.00010 -1.00952 D15 3.09226 0.00000 -0.00023 0.00031 0.00007 3.09234 D16 1.08831 0.00000 -0.00024 0.00039 0.00014 1.08845 D17 1.10599 0.00000 -0.00027 0.00034 0.00007 1.10606 D18 -1.07532 0.00000 -0.00033 0.00038 0.00005 -1.07527 D19 -3.07927 0.00000 -0.00034 0.00046 0.00011 -3.07916 D20 -0.95157 0.00000 -0.00026 0.00032 0.00006 -0.95151 D21 -3.07171 -0.00001 -0.00031 0.00039 0.00007 -3.07164 D22 1.15619 0.00000 -0.00023 0.00032 0.00009 1.15628 D23 1.06870 0.00001 -0.00011 0.00012 0.00000 1.06870 D24 -1.05145 0.00000 -0.00017 0.00018 0.00001 -1.05143 D25 -3.10673 0.00001 -0.00009 0.00012 0.00003 -3.10670 D26 -3.12046 0.00000 -0.00030 0.00037 0.00007 -3.12039 D27 1.04258 0.00000 -0.00036 0.00044 0.00008 1.04266 D28 -1.01270 0.00001 -0.00028 0.00037 0.00009 -1.01261 D29 0.99978 -0.00003 -0.00054 0.00012 -0.00042 0.99937 D30 -2.14562 0.00002 0.00104 0.00084 0.00188 -2.14373 D31 3.11477 -0.00002 -0.00054 0.00020 -0.00034 3.11444 D32 -0.03063 0.00003 0.00104 0.00092 0.00196 -0.02867 D33 -1.00814 -0.00002 -0.00050 0.00009 -0.00041 -1.00855 D34 2.12964 0.00002 0.00108 0.00081 0.00189 2.13154 D35 -0.94804 0.00001 -0.00016 0.00024 0.00008 -0.94796 D36 -3.12933 0.00000 -0.00035 0.00042 0.00007 -3.12927 D37 1.05589 0.00000 -0.00019 0.00026 0.00008 1.05597 D38 -3.09276 0.00000 -0.00020 0.00021 0.00001 -3.09275 D39 1.00913 0.00000 -0.00039 0.00039 0.00000 1.00913 D40 -1.08883 -0.00001 -0.00023 0.00024 0.00001 -1.08882 D41 1.07481 0.00000 -0.00018 0.00020 0.00002 1.07483 D42 -1.10648 0.00000 -0.00037 0.00038 0.00001 -1.10647 D43 3.07875 0.00000 -0.00021 0.00023 0.00002 3.07876 D44 3.07090 0.00001 -0.00007 0.00014 0.00008 3.07097 D45 -1.15708 0.00001 -0.00015 0.00026 0.00011 -1.15697 D46 0.95090 0.00001 -0.00015 0.00020 0.00006 0.95095 D47 1.05083 0.00000 -0.00020 0.00023 0.00003 1.05086 D48 3.10604 0.00000 -0.00027 0.00034 0.00007 3.10611 D49 -1.06917 0.00000 -0.00027 0.00029 0.00001 -1.06916 D50 -1.04329 0.00000 -0.00007 0.00009 0.00002 -1.04327 D51 1.01192 0.00000 -0.00015 0.00020 0.00006 1.01198 D52 3.11989 0.00000 -0.00015 0.00015 0.00000 3.11990 D53 0.00037 0.00000 0.00044 -0.00044 0.00000 0.00037 D54 2.15173 0.00000 0.00058 -0.00060 -0.00002 2.15171 D55 -2.06578 0.00000 0.00059 -0.00062 -0.00003 -2.06581 D56 -2.15080 0.00000 0.00057 -0.00063 -0.00006 -2.15086 D57 0.00055 0.00000 0.00072 -0.00079 -0.00007 0.00049 D58 2.06623 0.00000 0.00072 -0.00081 -0.00009 2.06614 D59 2.06652 0.00000 0.00026 -0.00029 -0.00003 2.06649 D60 -2.06531 0.00000 0.00040 -0.00045 -0.00004 -2.06535 D61 0.00037 0.00000 0.00041 -0.00047 -0.00006 0.00031 D62 2.08542 0.00000 0.00025 0.00073 0.00098 2.08641 D63 -1.04178 0.00000 0.00046 0.00059 0.00105 -1.04074 D64 -2.08856 0.00001 0.00004 0.00102 0.00106 -2.08750 D65 1.06742 0.00001 0.00024 0.00088 0.00112 1.06854 D66 0.02469 0.00001 0.00039 0.00065 0.00104 0.02573 D67 -3.10252 0.00000 0.00059 0.00051 0.00111 -3.10141 D68 -2.08604 -0.00001 -0.00110 0.00012 -0.00098 -2.08701 D69 1.04086 0.00001 -0.00048 -0.00025 -0.00073 1.04013 D70 -0.02532 -0.00001 -0.00109 0.00015 -0.00094 -0.02626 D71 3.10157 0.00001 -0.00046 -0.00023 -0.00069 3.10088 D72 2.08773 -0.00001 -0.00098 0.00003 -0.00095 2.08678 D73 -1.06856 0.00001 -0.00036 -0.00034 -0.00070 -1.06926 D74 0.00035 0.00000 0.00038 -0.00036 0.00002 0.00038 D75 2.10823 0.00000 0.00041 -0.00040 0.00001 2.10824 D76 -2.09141 0.00000 0.00043 -0.00045 -0.00002 -2.09143 D77 -2.10733 0.00000 0.00035 -0.00035 0.00000 -2.10732 D78 0.00055 0.00000 0.00038 -0.00039 -0.00001 0.00054 D79 2.08409 0.00000 0.00039 -0.00043 -0.00004 2.08405 D80 2.09242 0.00000 0.00032 -0.00035 -0.00004 2.09238 D81 -2.08289 0.00000 0.00034 -0.00039 -0.00005 -2.08294 D82 0.00065 -0.00001 0.00036 -0.00044 -0.00008 0.00058 D83 -0.04359 -0.00001 -0.00115 -0.00060 -0.00175 -0.04535 D84 3.08474 -0.00001 -0.00134 -0.00047 -0.00181 3.08292 D85 0.04385 0.00002 0.00144 0.00028 0.00171 0.04556 D86 -3.08420 0.00000 0.00086 0.00062 0.00148 -3.08272 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002671 0.001800 NO RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-5.736451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279414 -0.823127 0.084629 2 6 0 1.673170 -0.290252 -0.173194 3 6 0 -0.058127 1.499728 0.529087 4 6 0 -0.603509 0.089712 0.442821 5 1 0 0.057699 -1.865575 -0.021063 6 1 0 -1.630414 -0.120344 0.662731 7 6 0 1.569094 0.800231 -1.270364 8 1 0 2.547074 1.215561 -1.473674 9 6 0 0.541794 1.861912 -0.853856 10 1 0 0.954305 2.861651 -0.828404 11 1 0 -0.815729 2.220388 0.798483 12 1 0 2.359055 -1.061940 -0.489345 13 6 0 1.118715 1.499202 1.541165 14 1 0 1.573955 2.482651 1.568636 15 1 0 0.732840 1.284971 2.528608 16 6 0 2.163165 0.418964 1.117623 17 1 0 3.131538 0.871732 0.937584 18 1 0 2.282378 -0.318430 1.899847 19 6 0 1.009939 0.207394 -2.550450 20 6 0 -0.530512 1.798829 -1.925771 21 8 0 -0.168005 0.855791 -2.868178 22 8 0 1.446932 -0.677008 -3.214853 23 8 0 -1.545492 2.414219 -2.001288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514260 0.000000 3 C 2.388961 2.587395 0.000000 4 C 1.319519 2.388956 1.514275 0.000000 5 H 1.070993 2.261533 3.411942 2.115545 0.000000 6 H 2.115550 3.411936 2.261544 1.070989 2.522525 7 C 2.476806 1.550409 2.524909 2.856579 3.309318 8 H 3.424447 2.173115 3.298314 3.855731 4.219060 9 C 2.856402 2.524900 1.550359 2.476648 3.849942 10 H 3.855736 3.298570 2.173163 3.424390 4.878768 11 H 3.312387 3.666345 1.079762 2.170556 4.257890 12 H 2.170572 1.079765 3.666349 3.312404 2.482208 13 C 2.866904 2.539408 1.552179 2.481750 3.858502 14 H 3.847893 3.276097 2.170367 3.425634 4.871678 15 H 3.259250 3.265775 2.160981 2.750452 4.108842 16 C 2.481609 1.552189 2.539403 2.866750 3.308884 17 H 3.425594 2.170455 3.276464 3.847977 4.226150 18 H 2.749836 2.160886 3.265371 3.258504 3.321558 19 C 2.922205 2.517712 3.506342 3.402460 3.406135 20 C 3.401814 3.505994 2.517724 2.921752 4.171542 21 O 3.426079 3.459231 3.459499 3.426259 3.944976 22 O 3.503003 3.074485 4.584809 4.262716 3.680075 23 O 4.261659 4.584308 3.074304 3.502047 4.980778 6 7 8 9 10 6 H 0.000000 7 C 3.849827 0.000000 8 H 4.878552 1.081794 0.000000 9 C 3.308756 1.534923 2.196153 0.000000 10 H 4.218596 2.196076 2.379685 1.081801 0.000000 11 H 2.482169 3.461843 4.181007 2.168317 2.488173 12 H 4.257904 2.168343 2.488226 3.461822 4.181250 13 C 3.309424 2.931910 3.348121 2.490084 2.738276 14 H 4.226610 3.300073 3.436296 2.705391 2.504677 15 H 3.322858 3.920011 4.394829 3.436630 3.715441 16 C 3.858630 2.490134 2.738023 2.932178 3.348893 17 H 4.871956 2.705805 2.504792 3.300983 3.437853 18 H 4.108483 3.436629 3.715352 3.920000 4.395458 19 C 4.171739 1.517474 2.130406 2.415578 3.164430 20 C 3.404901 2.415595 3.164826 1.517505 2.130373 21 O 3.944464 2.360849 3.073390 2.360845 3.073066 22 O 4.981525 2.445035 2.797112 3.583252 4.296502 23 O 3.678072 3.583274 4.297005 2.445078 2.797291 11 12 13 14 15 11 H 0.000000 12 H 4.744621 0.000000 13 C 2.194029 3.495835 0.000000 14 H 2.524383 4.173224 1.084053 0.000000 15 H 2.503279 4.154589 1.081591 1.750274 0.000000 16 C 3.495825 2.194036 1.561147 2.193032 2.187848 17 H 4.173625 2.524271 2.193054 2.327951 2.907899 18 H 4.154139 2.503382 2.187819 2.908199 2.316744 19 C 4.312836 2.771187 4.292075 4.739385 5.199499 20 C 2.771393 4.312414 3.850892 4.136094 4.658498 21 O 3.965611 3.965170 4.638095 5.036508 5.488262 22 O 5.442555 2.899748 5.240546 5.734226 6.111190 23 O 2.899800 5.441980 4.525950 4.741306 5.194801 16 17 18 19 20 16 C 0.000000 17 H 1.084048 0.000000 18 H 1.081590 1.750289 0.000000 19 C 3.850902 4.136291 4.658405 0.000000 20 C 4.292105 4.740139 5.199085 2.301277 0.000000 21 O 4.638079 5.036969 5.487917 1.381637 1.381616 22 O 4.525980 4.741227 5.194873 1.189354 3.420788 23 O 5.240495 5.735054 6.110549 3.420801 1.189367 21 22 23 21 O 0.000000 22 O 2.253370 0.000000 23 O 2.253368 4.470238 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901542 -0.659256 1.460891 2 6 0 1.039580 -1.293732 0.092911 3 6 0 1.040037 1.293663 0.091928 4 6 0 0.901818 0.660263 1.460405 5 1 0 0.814810 -1.260411 2.343000 6 1 0 0.814343 1.262114 2.341961 7 6 0 -0.118548 -0.767618 -0.793493 8 1 0 -0.046176 -1.190255 -1.786679 9 6 0 -0.118436 0.767306 -0.793793 10 1 0 -0.046480 1.189429 -1.787235 11 1 0 1.009112 2.372294 0.130462 12 1 0 1.008256 -2.372327 0.132214 13 6 0 2.359138 0.780069 -0.544825 14 1 0 2.447285 1.162871 -1.555202 15 1 0 3.195785 1.158147 0.026943 16 6 0 2.359013 -0.781077 -0.543934 17 1 0 2.447641 -1.165080 -1.553809 18 1 0 3.195281 -1.158596 0.028753 19 6 0 -1.457899 -1.150581 -0.191658 20 6 0 -1.457574 1.150696 -0.191678 21 8 0 -2.168548 0.000173 0.090592 22 8 0 -1.886835 -2.234992 0.042074 23 8 0 -1.886103 2.235246 0.042217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929687 0.9166066 0.6755549 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.2314630092 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_exo_HF_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000007 -0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721320821 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008276 -0.000038490 0.000048109 2 6 0.000009937 0.000022651 -0.000003228 3 6 -0.000002649 0.000002049 -0.000020812 4 6 -0.000034073 0.000008268 -0.000034039 5 1 -0.000003263 0.000014744 -0.000035814 6 1 0.000015710 -0.000001601 0.000036009 7 6 0.000014117 -0.000036806 0.000025823 8 1 -0.000008090 0.000009626 -0.000008435 9 6 -0.000007025 0.000033322 0.000012429 10 1 0.000003782 -0.000001115 -0.000003095 11 1 0.000002517 -0.000004165 -0.000001369 12 1 -0.000006299 0.000002345 0.000003507 13 6 0.000003968 -0.000002659 -0.000003088 14 1 -0.000002620 0.000000049 0.000002601 15 1 -0.000005008 -0.000000006 -0.000005977 16 6 -0.000002875 -0.000003295 0.000005471 17 1 0.000000702 -0.000001344 -0.000003594 18 1 0.000005693 0.000000690 -0.000002056 19 6 0.000010989 -0.000001044 -0.000004258 20 6 -0.000014863 0.000016635 0.000013778 21 8 -0.000008737 -0.000014376 -0.000010895 22 8 0.000016855 -0.000017761 -0.000014264 23 8 0.000002957 0.000012284 0.000003196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048109 RMS 0.000015538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032091 RMS 0.000006683 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 6 10 9 11 12 13 14 15 DE= -2.44D-07 DEPred=-5.74D-07 R= 4.25D-01 Trust test= 4.25D-01 RLast= 8.03D-03 DXMaxT set to 1.44D-01 ITU= 0 1 -1 1 0 -1 0 -1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00363 0.00445 0.00672 0.01194 0.01387 Eigenvalues --- 0.01999 0.02152 0.02546 0.02932 0.03570 Eigenvalues --- 0.03878 0.04374 0.04486 0.04719 0.04848 Eigenvalues --- 0.04897 0.05072 0.05110 0.05352 0.05427 Eigenvalues --- 0.05766 0.06622 0.07694 0.07819 0.07847 Eigenvalues --- 0.08692 0.08884 0.09237 0.09423 0.10711 Eigenvalues --- 0.12205 0.14272 0.15982 0.16005 0.18856 Eigenvalues --- 0.21488 0.23059 0.25000 0.25078 0.25296 Eigenvalues --- 0.26727 0.27150 0.27263 0.27464 0.27690 Eigenvalues --- 0.28214 0.28386 0.29649 0.29821 0.31328 Eigenvalues --- 0.31461 0.31471 0.31545 0.31575 0.31582 Eigenvalues --- 0.31582 0.31583 0.31606 0.31868 0.32542 Eigenvalues --- 0.60981 0.80288 0.97423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.25068659D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63790 0.26104 0.03940 0.05652 0.00512 Iteration 1 RMS(Cart)= 0.00017982 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86154 0.00001 -0.00001 0.00004 0.00004 2.86157 R2 2.49353 0.00002 -0.00002 0.00005 0.00003 2.49356 R3 2.02388 -0.00001 -0.00001 -0.00001 -0.00002 2.02386 R4 2.92985 -0.00001 0.00006 -0.00012 -0.00006 2.92979 R5 2.04046 -0.00001 -0.00001 -0.00001 -0.00002 2.04044 R6 2.93321 -0.00001 0.00000 0.00000 0.00000 2.93321 R7 2.86157 0.00001 0.00000 0.00002 0.00002 2.86159 R8 2.92975 0.00000 0.00002 -0.00001 0.00000 2.92976 R9 2.04045 0.00000 -0.00001 0.00000 -0.00001 2.04044 R10 2.93319 0.00000 0.00000 -0.00001 -0.00001 2.93318 R11 2.02388 -0.00001 -0.00001 -0.00001 -0.00002 2.02386 R12 2.04429 0.00000 -0.00001 0.00001 0.00000 2.04429 R13 2.90058 0.00002 -0.00005 0.00010 0.00005 2.90064 R14 2.86761 0.00001 0.00000 0.00003 0.00003 2.86764 R15 2.04431 0.00000 0.00000 -0.00001 0.00000 2.04430 R16 2.86767 0.00000 0.00001 -0.00001 -0.00001 2.86766 R17 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R18 2.04391 0.00000 0.00000 -0.00001 -0.00001 2.04390 R19 2.95014 0.00000 0.00000 0.00001 0.00001 2.95015 R20 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R21 2.04391 0.00000 0.00000 0.00000 0.00000 2.04390 R22 2.61092 0.00002 0.00004 0.00000 0.00004 2.61096 R23 2.24755 0.00003 0.00002 -0.00001 0.00002 2.24757 R24 2.61088 0.00003 0.00005 0.00004 0.00008 2.61096 R25 2.24758 0.00000 0.00001 -0.00002 -0.00001 2.24757 A1 2.00275 0.00000 0.00000 -0.00002 -0.00002 2.00273 A2 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A3 2.16715 0.00001 0.00000 0.00002 0.00002 2.16717 A4 1.88201 0.00000 0.00005 -0.00006 -0.00001 1.88200 A5 1.96386 0.00000 0.00001 -0.00004 -0.00003 1.96383 A6 1.88573 0.00000 -0.00002 0.00006 0.00004 1.88578 A7 1.91571 0.00000 -0.00005 0.00005 0.00000 1.91571 A8 1.86327 0.00000 -0.00001 0.00002 0.00000 1.86327 A9 1.94928 0.00000 0.00003 -0.00004 -0.00001 1.94927 A10 1.88187 0.00001 0.00000 0.00013 0.00013 1.88200 A11 1.96382 0.00000 0.00000 -0.00001 -0.00001 1.96381 A12 1.88588 0.00000 0.00001 -0.00010 -0.00009 1.88580 A13 1.91573 0.00000 -0.00002 0.00004 0.00002 1.91575 A14 1.86327 0.00000 -0.00001 -0.00001 -0.00002 1.86325 A15 1.94929 0.00000 0.00002 -0.00004 -0.00003 1.94926 A16 2.00274 0.00000 -0.00001 0.00000 -0.00001 2.00273 A17 2.16716 0.00000 0.00001 0.00000 0.00001 2.16717 A18 2.11328 0.00000 0.00000 0.00000 0.00000 2.11328 A19 1.92021 0.00000 -0.00004 0.00012 0.00008 1.92029 A20 1.91707 0.00000 0.00000 0.00000 0.00000 1.91707 A21 1.92508 0.00000 -0.00003 0.00005 0.00002 1.92510 A22 1.97197 -0.00001 0.00002 -0.00010 -0.00007 1.97189 A23 1.90135 0.00000 0.00002 -0.00007 -0.00005 1.90130 A24 1.82607 0.00000 0.00003 -0.00001 0.00002 1.82609 A25 1.91713 -0.00001 0.00000 -0.00002 -0.00002 1.91711 A26 1.92033 0.00001 0.00001 0.00001 0.00003 1.92036 A27 1.92511 0.00000 -0.00003 0.00006 0.00003 1.92513 A28 1.97185 0.00000 0.00001 -0.00003 -0.00002 1.97183 A29 1.82606 0.00001 0.00002 -0.00002 0.00000 1.82606 A30 1.90126 0.00000 -0.00001 0.00000 -0.00001 1.90125 A31 1.91199 0.00000 -0.00001 0.00002 0.00001 1.91200 A32 1.90165 -0.00001 0.00000 -0.00005 -0.00006 1.90160 A33 1.90772 0.00001 0.00001 -0.00002 -0.00001 1.90771 A34 1.88218 0.00000 -0.00001 0.00002 0.00001 1.88219 A35 1.93228 0.00000 0.00000 0.00003 0.00003 1.93231 A36 1.92764 0.00000 0.00001 0.00000 0.00001 1.92765 A37 1.90772 0.00000 -0.00002 0.00002 0.00000 1.90771 A38 1.91210 0.00000 0.00001 -0.00005 -0.00004 1.91207 A39 1.90151 0.00000 -0.00001 0.00002 0.00001 1.90153 A40 1.93231 0.00000 0.00001 -0.00001 0.00000 1.93231 A41 1.92760 0.00000 0.00001 0.00003 0.00004 1.92764 A42 1.88221 0.00000 0.00000 -0.00001 -0.00001 1.88220 A43 1.90160 -0.00001 -0.00003 0.00000 -0.00002 1.90157 A44 2.24766 0.00000 0.00001 -0.00001 0.00000 2.24766 A45 2.13383 0.00001 0.00002 0.00001 0.00002 2.13386 A46 1.90158 -0.00001 -0.00002 0.00002 0.00000 1.90158 A47 2.24767 -0.00001 0.00000 -0.00002 -0.00002 2.24765 A48 2.13384 0.00001 0.00002 0.00000 0.00002 2.13387 A49 1.96835 0.00000 0.00002 -0.00001 0.00001 1.96836 D1 -0.99933 0.00000 0.00006 -0.00026 -0.00020 -0.99953 D2 -3.11449 0.00000 0.00009 -0.00027 -0.00018 -3.11467 D3 1.00858 0.00000 0.00006 -0.00024 -0.00018 1.00841 D4 2.14492 -0.00001 -0.00038 -0.00026 -0.00064 2.14428 D5 0.02976 -0.00001 -0.00036 -0.00026 -0.00062 0.02914 D6 -2.13035 -0.00001 -0.00039 -0.00023 -0.00062 -2.13097 D7 0.00006 0.00000 -0.00004 0.00031 0.00027 0.00033 D8 -3.13997 0.00001 0.00056 0.00024 0.00080 -3.13917 D9 3.13890 0.00001 0.00042 0.00031 0.00073 3.13963 D10 -0.00113 0.00002 0.00102 0.00024 0.00126 0.00013 D11 3.12875 0.00000 -0.00008 0.00013 0.00006 3.12881 D12 0.94742 0.00000 -0.00007 0.00017 0.00010 0.94752 D13 -1.05646 0.00000 -0.00010 0.00016 0.00006 -1.05640 D14 -1.00952 0.00000 -0.00007 0.00008 0.00001 -1.00950 D15 3.09234 0.00000 -0.00007 0.00012 0.00006 3.09239 D16 1.08845 -0.00001 -0.00009 0.00011 0.00002 1.08846 D17 1.10606 0.00000 -0.00007 0.00008 0.00001 1.10607 D18 -1.07527 0.00000 -0.00007 0.00012 0.00005 -1.07522 D19 -3.07916 -0.00001 -0.00009 0.00010 0.00001 -3.07915 D20 -0.95151 0.00000 -0.00006 0.00010 0.00004 -0.95147 D21 -3.07164 0.00000 -0.00007 0.00014 0.00007 -3.07157 D22 1.15628 0.00000 -0.00007 0.00016 0.00009 1.15637 D23 1.06870 0.00000 -0.00003 0.00008 0.00005 1.06875 D24 -1.05143 0.00000 -0.00004 0.00011 0.00008 -1.05136 D25 -3.10670 0.00000 -0.00003 0.00014 0.00010 -3.10660 D26 -3.12039 0.00000 -0.00007 0.00013 0.00006 -3.12034 D27 1.04266 0.00000 -0.00008 0.00017 0.00008 1.04274 D28 -1.01261 0.00000 -0.00008 0.00019 0.00011 -1.01250 D29 0.99937 0.00000 0.00004 -0.00028 -0.00024 0.99912 D30 -2.14373 -0.00001 -0.00054 -0.00021 -0.00075 -2.14449 D31 3.11444 0.00000 0.00001 -0.00015 -0.00014 3.11430 D32 -0.02867 -0.00001 -0.00057 -0.00008 -0.00065 -0.02931 D33 -1.00855 0.00000 0.00004 -0.00028 -0.00024 -1.00879 D34 2.13154 -0.00001 -0.00054 -0.00021 -0.00075 2.13078 D35 -0.94796 0.00000 -0.00005 0.00018 0.00013 -0.94784 D36 -3.12927 0.00000 -0.00007 0.00022 0.00015 -3.12912 D37 1.05597 0.00000 -0.00005 0.00018 0.00013 1.05610 D38 -3.09275 0.00000 -0.00004 0.00008 0.00005 -3.09270 D39 1.00913 0.00000 -0.00005 0.00012 0.00007 1.00920 D40 -1.08882 0.00000 -0.00003 0.00008 0.00005 -1.08877 D41 1.07483 0.00000 -0.00004 0.00012 0.00008 1.07492 D42 -1.10647 0.00000 -0.00006 0.00016 0.00011 -1.10636 D43 3.07876 0.00000 -0.00004 0.00012 0.00009 3.07885 D44 3.07097 0.00001 -0.00004 0.00019 0.00016 3.07113 D45 -1.15697 0.00000 -0.00006 0.00020 0.00014 -1.15683 D46 0.95095 0.00000 -0.00004 0.00016 0.00011 0.95107 D47 1.05086 0.00000 -0.00004 0.00010 0.00006 1.05092 D48 3.10611 0.00000 -0.00006 0.00010 0.00004 3.10615 D49 -1.06916 0.00000 -0.00005 0.00006 0.00001 -1.06915 D50 -1.04327 0.00000 -0.00002 0.00009 0.00006 -1.04321 D51 1.01198 0.00000 -0.00004 0.00009 0.00005 1.01202 D52 3.11990 0.00000 -0.00003 0.00005 0.00002 3.11991 D53 0.00037 0.00000 0.00007 -0.00018 -0.00010 0.00027 D54 2.15171 0.00000 0.00010 -0.00019 -0.00010 2.15162 D55 -2.06581 0.00000 0.00010 -0.00022 -0.00012 -2.06593 D56 -2.15086 -0.00001 0.00011 -0.00026 -0.00015 -2.15101 D57 0.00049 0.00000 0.00013 -0.00028 -0.00015 0.00034 D58 2.06614 0.00000 0.00014 -0.00031 -0.00017 2.06597 D59 2.06649 0.00000 0.00006 -0.00013 -0.00007 2.06643 D60 -2.06535 0.00000 0.00008 -0.00014 -0.00006 -2.06541 D61 0.00031 0.00000 0.00009 -0.00017 -0.00009 0.00022 D62 2.08641 0.00000 -0.00038 0.00038 0.00001 2.08641 D63 -1.04074 0.00000 -0.00037 0.00035 -0.00003 -1.04076 D64 -2.08750 0.00000 -0.00043 0.00052 0.00009 -2.08742 D65 1.06854 0.00000 -0.00043 0.00048 0.00005 1.06860 D66 0.02573 0.00000 -0.00038 0.00037 -0.00001 0.02572 D67 -3.10141 -0.00001 -0.00038 0.00033 -0.00005 -3.10145 D68 -2.08701 0.00001 0.00024 -0.00007 0.00017 -2.08684 D69 1.04013 0.00001 0.00029 -0.00004 0.00024 1.04037 D70 -0.02626 0.00000 0.00023 -0.00007 0.00016 -0.02610 D71 3.10088 0.00000 0.00028 -0.00005 0.00023 3.10112 D72 2.08678 0.00000 0.00025 -0.00012 0.00013 2.08691 D73 -1.06926 0.00000 0.00030 -0.00009 0.00020 -1.06906 D74 0.00038 0.00000 0.00006 -0.00011 -0.00006 0.00032 D75 2.10824 0.00000 0.00007 -0.00017 -0.00010 2.10814 D76 -2.09143 0.00000 0.00008 -0.00017 -0.00009 -2.09152 D77 -2.10732 0.00000 0.00006 -0.00014 -0.00009 -2.10741 D78 0.00054 0.00000 0.00007 -0.00020 -0.00013 0.00040 D79 2.08405 0.00000 0.00008 -0.00020 -0.00012 2.08393 D80 2.09238 0.00000 0.00007 -0.00019 -0.00012 2.09226 D81 -2.08294 0.00000 0.00008 -0.00025 -0.00017 -2.08311 D82 0.00058 0.00000 0.00009 -0.00025 -0.00016 0.00041 D83 -0.04535 0.00000 0.00057 -0.00044 0.00013 -0.04522 D84 3.08292 0.00001 0.00056 -0.00041 0.00015 3.08308 D85 0.04556 0.00000 -0.00051 0.00032 -0.00018 0.04538 D86 -3.08272 0.00000 -0.00055 0.00030 -0.00025 -3.08296 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001535 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-5.999049D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3195 -DE/DX = 0.0 ! ! R3 R(1,5) 1.071 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5504 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0798 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5522 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5143 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5504 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0798 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5522 -DE/DX = 0.0 ! ! R11 R(4,6) 1.071 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0818 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5349 -DE/DX = 0.0 ! ! R14 R(7,19) 1.5175 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0818 -DE/DX = 0.0 ! ! R16 R(9,20) 1.5175 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0841 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0816 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5611 -DE/DX = 0.0 ! ! R20 R(16,17) 1.084 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0816 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3816 -DE/DX = 0.0 ! ! R23 R(19,22) 1.1894 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3816 -DE/DX = 0.0 ! ! R25 R(20,23) 1.1894 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.7493 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.0821 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.1683 -DE/DX = 0.0 ! ! A4 A(1,2,7) 107.8313 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5209 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0445 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7619 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.7575 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.6856 -DE/DX = 0.0 ! ! A10 A(4,3,9) 107.823 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5186 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0532 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7635 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.7574 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.6859 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.7486 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.1692 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.0821 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.0199 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.8401 -DE/DX = 0.0 ! ! A21 A(2,7,19) 110.2987 -DE/DX = 0.0 ! ! A22 A(8,7,9) 112.9855 -DE/DX = 0.0 ! ! A23 A(8,7,19) 108.9395 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.6261 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.8434 -DE/DX = 0.0 ! ! A26 A(3,9,10) 110.0268 -DE/DX = 0.0 ! ! A27 A(3,9,20) 110.3006 -DE/DX = 0.0 ! ! A28 A(7,9,10) 112.9787 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.6257 -DE/DX = 0.0 ! ! A30 A(10,9,20) 108.9344 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5489 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9566 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3042 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.8409 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.7113 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.4456 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.304 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5554 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9486 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.7133 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.4433 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.8427 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.9536 -DE/DX = 0.0 ! ! A44 A(7,19,22) 128.7816 -DE/DX = 0.0 ! ! A45 A(21,19,22) 122.2596 -DE/DX = 0.0 ! ! A46 A(9,20,21) 108.9527 -DE/DX = 0.0 ! ! A47 A(9,20,23) 128.782 -DE/DX = 0.0 ! ! A48 A(21,20,23) 122.2601 -DE/DX = 0.0 ! ! A49 A(19,21,20) 112.7779 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.2574 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.447 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7877 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.895 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.7054 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.06 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0036 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.9069 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.8459 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0647 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 179.2644 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2834 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -60.5309 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -57.8412 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.1778 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 62.3635 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 63.3725 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.6085 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -176.4229 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.5174 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -175.9921 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.2497 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.2319 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -60.2428 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.001 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7853 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.74 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -58.0182 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.2595 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8269 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 178.444 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.6424 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7856 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.128 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.3143 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -179.2938 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 60.5024 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.2017 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 57.8189 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -62.3849 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.5835 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -63.396 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 176.4002 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 175.9538 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.2893 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.4856 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 60.21 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 177.9669 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.2582 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.7749 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.982 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7569 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0213 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 123.2842 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -118.3623 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -123.235 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0278 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 118.3814 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 118.4014 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -118.3358 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0178 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 119.5422 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) -59.6297 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) -119.6051 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) 61.223 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 1.4743 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) -177.6976 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) -119.5771 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) 59.5951 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) -1.5047 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 177.6675 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) 119.5638 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) -61.2639 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0216 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 120.7932 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.8302 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -120.7407 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0309 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 119.4075 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.8847 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -119.3437 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.033 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) -2.5982 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 176.6385 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) 2.6103 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -176.6266 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279414 -0.823127 0.084629 2 6 0 1.673170 -0.290252 -0.173194 3 6 0 -0.058127 1.499728 0.529087 4 6 0 -0.603509 0.089712 0.442821 5 1 0 0.057699 -1.865575 -0.021063 6 1 0 -1.630414 -0.120344 0.662731 7 6 0 1.569094 0.800231 -1.270364 8 1 0 2.547074 1.215561 -1.473674 9 6 0 0.541794 1.861912 -0.853856 10 1 0 0.954305 2.861651 -0.828404 11 1 0 -0.815729 2.220388 0.798483 12 1 0 2.359055 -1.061940 -0.489345 13 6 0 1.118715 1.499202 1.541165 14 1 0 1.573955 2.482651 1.568636 15 1 0 0.732840 1.284971 2.528608 16 6 0 2.163165 0.418964 1.117623 17 1 0 3.131538 0.871732 0.937584 18 1 0 2.282378 -0.318430 1.899847 19 6 0 1.009939 0.207394 -2.550450 20 6 0 -0.530512 1.798829 -1.925771 21 8 0 -0.168005 0.855791 -2.868178 22 8 0 1.446932 -0.677008 -3.214853 23 8 0 -1.545492 2.414219 -2.001288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514260 0.000000 3 C 2.388961 2.587395 0.000000 4 C 1.319519 2.388956 1.514275 0.000000 5 H 1.070993 2.261533 3.411942 2.115545 0.000000 6 H 2.115550 3.411936 2.261544 1.070989 2.522525 7 C 2.476806 1.550409 2.524909 2.856579 3.309318 8 H 3.424447 2.173115 3.298314 3.855731 4.219060 9 C 2.856402 2.524900 1.550359 2.476648 3.849942 10 H 3.855736 3.298570 2.173163 3.424390 4.878768 11 H 3.312387 3.666345 1.079762 2.170556 4.257890 12 H 2.170572 1.079765 3.666349 3.312404 2.482208 13 C 2.866904 2.539408 1.552179 2.481750 3.858502 14 H 3.847893 3.276097 2.170367 3.425634 4.871678 15 H 3.259250 3.265775 2.160981 2.750452 4.108842 16 C 2.481609 1.552189 2.539403 2.866750 3.308884 17 H 3.425594 2.170455 3.276464 3.847977 4.226150 18 H 2.749836 2.160886 3.265371 3.258504 3.321558 19 C 2.922205 2.517712 3.506342 3.402460 3.406135 20 C 3.401814 3.505994 2.517724 2.921752 4.171542 21 O 3.426079 3.459231 3.459499 3.426259 3.944976 22 O 3.503003 3.074485 4.584809 4.262716 3.680075 23 O 4.261659 4.584308 3.074304 3.502047 4.980778 6 7 8 9 10 6 H 0.000000 7 C 3.849827 0.000000 8 H 4.878552 1.081794 0.000000 9 C 3.308756 1.534923 2.196153 0.000000 10 H 4.218596 2.196076 2.379685 1.081801 0.000000 11 H 2.482169 3.461843 4.181007 2.168317 2.488173 12 H 4.257904 2.168343 2.488226 3.461822 4.181250 13 C 3.309424 2.931910 3.348121 2.490084 2.738276 14 H 4.226610 3.300073 3.436296 2.705391 2.504677 15 H 3.322858 3.920011 4.394829 3.436630 3.715441 16 C 3.858630 2.490134 2.738023 2.932178 3.348893 17 H 4.871956 2.705805 2.504792 3.300983 3.437853 18 H 4.108483 3.436629 3.715352 3.920000 4.395458 19 C 4.171739 1.517474 2.130406 2.415578 3.164430 20 C 3.404901 2.415595 3.164826 1.517505 2.130373 21 O 3.944464 2.360849 3.073390 2.360845 3.073066 22 O 4.981525 2.445035 2.797112 3.583252 4.296502 23 O 3.678072 3.583274 4.297005 2.445078 2.797291 11 12 13 14 15 11 H 0.000000 12 H 4.744621 0.000000 13 C 2.194029 3.495835 0.000000 14 H 2.524383 4.173224 1.084053 0.000000 15 H 2.503279 4.154589 1.081591 1.750274 0.000000 16 C 3.495825 2.194036 1.561147 2.193032 2.187848 17 H 4.173625 2.524271 2.193054 2.327951 2.907899 18 H 4.154139 2.503382 2.187819 2.908199 2.316744 19 C 4.312836 2.771187 4.292075 4.739385 5.199499 20 C 2.771393 4.312414 3.850892 4.136094 4.658498 21 O 3.965611 3.965170 4.638095 5.036508 5.488262 22 O 5.442555 2.899748 5.240546 5.734226 6.111190 23 O 2.899800 5.441980 4.525950 4.741306 5.194801 16 17 18 19 20 16 C 0.000000 17 H 1.084048 0.000000 18 H 1.081590 1.750289 0.000000 19 C 3.850902 4.136291 4.658405 0.000000 20 C 4.292105 4.740139 5.199085 2.301277 0.000000 21 O 4.638079 5.036969 5.487917 1.381637 1.381616 22 O 4.525980 4.741227 5.194873 1.189354 3.420788 23 O 5.240495 5.735054 6.110549 3.420801 1.189367 21 22 23 21 O 0.000000 22 O 2.253370 0.000000 23 O 2.253368 4.470238 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901542 -0.659256 1.460891 2 6 0 1.039580 -1.293732 0.092911 3 6 0 1.040037 1.293663 0.091928 4 6 0 0.901818 0.660263 1.460405 5 1 0 0.814810 -1.260411 2.343000 6 1 0 0.814343 1.262114 2.341961 7 6 0 -0.118548 -0.767618 -0.793493 8 1 0 -0.046176 -1.190255 -1.786679 9 6 0 -0.118436 0.767306 -0.793793 10 1 0 -0.046480 1.189429 -1.787235 11 1 0 1.009112 2.372294 0.130462 12 1 0 1.008256 -2.372327 0.132214 13 6 0 2.359138 0.780069 -0.544825 14 1 0 2.447285 1.162871 -1.555202 15 1 0 3.195785 1.158147 0.026943 16 6 0 2.359013 -0.781077 -0.543934 17 1 0 2.447641 -1.165080 -1.553809 18 1 0 3.195281 -1.158596 0.028753 19 6 0 -1.457899 -1.150581 -0.191658 20 6 0 -1.457574 1.150696 -0.191678 21 8 0 -2.168548 0.000173 0.090592 22 8 0 -1.886835 -2.234992 0.042074 23 8 0 -1.886103 2.235246 0.042217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929687 0.9166066 0.6755549 ********************************************************************** 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) (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) (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) (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 -- -20.53439 -20.47666 -20.47619 -11.35542 -11.35445 Alpha occ. eigenvalues -- -11.22288 -11.22245 -11.21092 -11.20975 -11.19124 Alpha occ. eigenvalues -- -11.19105 -11.19058 -11.19049 -1.51396 -1.44596 Alpha occ. eigenvalues -- -1.39478 -1.21179 -1.08593 -1.06772 -1.04143 Alpha occ. eigenvalues -- -0.94047 -0.87392 -0.86198 -0.83573 -0.78851 Alpha occ. eigenvalues -- -0.74391 -0.71289 -0.69445 -0.68502 -0.66061 Alpha occ. eigenvalues -- -0.64512 -0.62102 -0.61784 -0.60908 -0.58569 Alpha occ. eigenvalues -- -0.58445 -0.56730 -0.55533 -0.53432 -0.52827 Alpha occ. eigenvalues -- -0.48634 -0.47965 -0.46489 -0.45224 -0.44981 Alpha occ. eigenvalues -- -0.42719 -0.38031 Alpha virt. eigenvalues -- 0.14424 0.16292 0.16638 0.23060 0.26114 Alpha virt. eigenvalues -- 0.28240 0.30150 0.30163 0.32382 0.33132 Alpha virt. eigenvalues -- 0.33719 0.34264 0.36003 0.36625 0.37507 Alpha virt. eigenvalues -- 0.38159 0.39945 0.39974 0.41318 0.45958 Alpha virt. eigenvalues -- 0.47803 0.48263 0.53525 0.58577 0.59745 Alpha virt. eigenvalues -- 0.62574 0.67111 0.68082 0.85509 0.86719 Alpha virt. eigenvalues -- 0.90729 0.93100 0.95438 0.96588 0.98803 Alpha virt. eigenvalues -- 0.98976 0.99160 1.01797 1.02653 1.03947 Alpha virt. eigenvalues -- 1.04773 1.07885 1.08221 1.09608 1.11172 Alpha virt. eigenvalues -- 1.14950 1.15266 1.19383 1.20307 1.22394 Alpha virt. eigenvalues -- 1.26046 1.28376 1.29796 1.30782 1.31119 Alpha virt. eigenvalues -- 1.31841 1.33703 1.35788 1.36405 1.37975 Alpha virt. eigenvalues -- 1.39500 1.41784 1.46182 1.48678 1.54639 Alpha virt. eigenvalues -- 1.59699 1.66489 1.69447 1.77116 1.78844 Alpha virt. eigenvalues -- 1.82652 1.89582 1.90451 1.90634 1.96438 Alpha virt. eigenvalues -- 1.96614 2.03458 2.03674 2.11690 2.17315 Alpha virt. eigenvalues -- 2.20666 2.25656 2.47844 2.58879 2.76493 Alpha virt. eigenvalues -- 2.90482 3.37050 3.54505 3.68840 3.89452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.403771 0.276769 -0.103218 0.469400 0.403791 -0.032845 2 C 0.276769 5.691061 -0.079026 -0.103220 -0.026089 0.002690 3 C -0.103218 -0.079026 5.691075 0.276769 0.002690 -0.026087 4 C 0.469400 -0.103220 0.276769 5.403764 -0.032845 0.403787 5 H 0.403791 -0.026089 0.002690 -0.032845 0.398657 -0.001270 6 H -0.032845 0.002690 -0.026087 0.403787 -0.001270 0.398639 7 C -0.117114 0.191350 -0.047718 0.008819 0.001273 -0.000091 8 H 0.003834 -0.025780 0.001925 -0.000171 -0.000013 0.000002 9 C 0.008811 -0.047723 0.191304 -0.117139 -0.000091 0.001275 10 H -0.000171 0.001926 -0.025771 0.003835 0.000002 -0.000013 11 H 0.002934 -0.000365 0.410223 -0.031931 -0.000033 -0.001771 12 H -0.031928 0.410219 -0.000365 0.002934 -0.001772 -0.000033 13 C 0.009279 -0.061070 0.254183 -0.112444 0.000006 0.000801 14 H -0.000336 0.003213 -0.045591 0.004871 0.000001 -0.000010 15 H 0.000930 0.002904 -0.042996 -0.000960 -0.000005 0.000094 16 C -0.112498 0.254194 -0.061069 0.009273 0.000802 0.000006 17 H 0.004871 -0.045575 0.003215 -0.000336 -0.000010 0.000001 18 H -0.000963 -0.043017 0.002903 0.000931 0.000095 -0.000005 19 C -0.005513 -0.061455 0.005961 0.003023 0.000045 0.000019 20 C 0.003020 0.005965 -0.061449 -0.005533 0.000019 0.000046 21 O -0.000014 0.001319 0.001323 -0.000019 0.000001 0.000001 22 O -0.000708 0.002452 -0.000018 0.000008 -0.000035 0.000000 23 O 0.000008 -0.000018 0.002460 -0.000710 0.000000 -0.000034 7 8 9 10 11 12 1 C -0.117114 0.003834 0.008811 -0.000171 0.002934 -0.031928 2 C 0.191350 -0.025780 -0.047723 0.001926 -0.000365 0.410219 3 C -0.047718 0.001925 0.191304 -0.025771 0.410223 -0.000365 4 C 0.008819 -0.000171 -0.117139 0.003835 -0.031931 0.002934 5 H 0.001273 -0.000013 -0.000091 0.000002 -0.000033 -0.001772 6 H -0.000091 0.000002 0.001275 -0.000013 -0.001771 -0.000033 7 C 6.229811 0.390191 0.037059 -0.031861 0.003216 -0.041781 8 H 0.390191 0.403320 -0.031850 -0.000904 -0.000033 -0.001301 9 C 0.037059 -0.031850 6.229873 0.390175 -0.041772 0.003216 10 H -0.031861 -0.000904 0.390175 0.403340 -0.001302 -0.000033 11 H 0.003216 -0.000033 -0.041772 -0.001302 0.425198 0.000005 12 H -0.041781 -0.001301 0.003216 -0.000033 0.000005 0.425203 13 C 0.001116 0.000356 -0.106387 -0.002196 -0.026209 0.002471 14 H 0.000706 -0.000179 -0.001035 0.001784 -0.001658 -0.000042 15 H -0.000128 0.000000 0.004120 0.000031 -0.001698 -0.000037 16 C -0.106370 -0.002201 0.001131 0.000355 0.002470 -0.026208 17 H -0.001031 0.001784 0.000704 -0.000179 -0.000042 -0.001659 18 H 0.004122 0.000031 -0.000128 0.000000 -0.000037 -0.001698 19 C 0.094256 -0.030563 -0.056161 0.002620 -0.000095 0.000253 20 C -0.056171 0.002620 0.094276 -0.030567 0.000253 -0.000095 21 O -0.100430 0.001238 -0.100436 0.001237 0.000045 0.000046 22 O -0.085504 -0.000212 0.002406 -0.000006 0.000000 0.002730 23 O 0.002406 -0.000006 -0.085505 -0.000213 0.002729 0.000000 13 14 15 16 17 18 1 C 0.009279 -0.000336 0.000930 -0.112498 0.004871 -0.000963 2 C -0.061070 0.003213 0.002904 0.254194 -0.045575 -0.043017 3 C 0.254183 -0.045591 -0.042996 -0.061069 0.003215 0.002903 4 C -0.112444 0.004871 -0.000960 0.009273 -0.000336 0.000931 5 H 0.000006 0.000001 -0.000005 0.000802 -0.000010 0.000095 6 H 0.000801 -0.000010 0.000094 0.000006 0.000001 -0.000005 7 C 0.001116 0.000706 -0.000128 -0.106370 -0.001031 0.004122 8 H 0.000356 -0.000179 0.000000 -0.002201 0.001784 0.000031 9 C -0.106387 -0.001035 0.004120 0.001131 0.000704 -0.000128 10 H -0.002196 0.001784 0.000031 0.000355 -0.000179 0.000000 11 H -0.026209 -0.001658 -0.001698 0.002470 -0.000042 -0.000037 12 H 0.002471 -0.000042 -0.000037 -0.026208 -0.001659 -0.001698 13 C 5.460065 0.389904 0.396336 0.236818 -0.042027 -0.038564 14 H 0.389904 0.496908 -0.022313 -0.042034 -0.002757 0.001841 15 H 0.396336 -0.022313 0.470105 -0.038554 0.001839 -0.003990 16 C 0.236818 -0.042034 -0.038554 5.460085 0.389897 0.396334 17 H -0.042027 -0.002757 0.001839 0.389897 0.496879 -0.022310 18 H -0.038564 0.001841 -0.003990 0.396334 -0.022310 0.470134 19 C -0.000413 0.000003 0.000004 0.003857 -0.000014 -0.000060 20 C 0.003859 -0.000014 -0.000060 -0.000413 0.000003 0.000004 21 O -0.000036 0.000000 0.000000 -0.000036 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 23 O 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.005513 0.003020 -0.000014 -0.000708 0.000008 2 C -0.061455 0.005965 0.001319 0.002452 -0.000018 3 C 0.005961 -0.061449 0.001323 -0.000018 0.002460 4 C 0.003023 -0.005533 -0.000019 0.000008 -0.000710 5 H 0.000045 0.000019 0.000001 -0.000035 0.000000 6 H 0.000019 0.000046 0.000001 0.000000 -0.000034 7 C 0.094256 -0.056171 -0.100430 -0.085504 0.002406 8 H -0.030563 0.002620 0.001238 -0.000212 -0.000006 9 C -0.056161 0.094276 -0.100436 0.002406 -0.085505 10 H 0.002620 -0.030567 0.001237 -0.000006 -0.000213 11 H -0.000095 0.000253 0.000045 0.000000 0.002729 12 H 0.000253 -0.000095 0.000046 0.002730 0.000000 13 C -0.000413 0.003859 -0.000036 0.000000 0.000002 14 H 0.000003 -0.000014 0.000000 0.000000 0.000000 15 H 0.000004 -0.000060 0.000000 0.000000 0.000000 16 C 0.003857 -0.000413 -0.000036 0.000002 0.000000 17 H -0.000014 0.000003 0.000000 0.000000 0.000000 18 H -0.000060 0.000004 0.000000 0.000000 0.000000 19 C 4.419945 -0.080764 0.185871 0.575389 -0.001248 20 C -0.080764 4.419948 0.185867 -0.001249 0.575387 21 O 0.185871 0.185867 8.627374 -0.046868 -0.046867 22 O 0.575389 -0.001249 -0.046868 8.120735 -0.000002 23 O -0.001248 0.575387 -0.046867 -0.000002 8.120744 Mulliken charges: 1 1 C -0.182109 2 C -0.350726 3 C -0.350722 4 C -0.182105 5 H 0.254780 6 H 0.254799 7 C -0.376127 8 H 0.287914 9 C -0.376125 10 H 0.287912 11 H 0.259874 12 H 0.259874 13 C -0.365850 14 H 0.216739 15 H 0.234379 16 C -0.365841 17 H 0.216746 18 H 0.234376 19 C 0.945038 20 C 0.945047 21 O -0.709617 22 O -0.569123 23 O -0.569131 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072671 2 C -0.090852 3 C -0.090849 4 C 0.072694 7 C -0.088213 9 C -0.088213 13 C 0.085268 16 C 0.085280 19 C 0.945038 20 C 0.945047 21 O -0.709617 22 O -0.569123 23 O -0.569131 Electronic spatial extent (au): = 1835.2536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7461 Y= -0.0008 Z= -1.8753 Tot= 6.0443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5746 YY= -85.9706 ZZ= -69.7788 XY= -0.0018 XZ= 2.8689 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4666 YY= -4.8626 ZZ= 11.3292 XY= -0.0018 XZ= 2.8689 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.9921 YYY= -0.0046 ZZZ= 0.7995 XYY= 29.2520 XXY= 0.0081 XXZ= -7.9156 XZZ= -8.4405 YZZ= -0.0016 YYZ= -0.5471 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1268.4760 YYYY= -856.7542 ZZZZ= -320.4775 XXXY= -0.0199 XXXZ= 10.1663 YYYX= 0.0056 YYYZ= 0.0016 ZZZX= -1.3126 ZZZY= -0.0012 XXYY= -390.1408 XXZZ= -259.9285 YYZZ= -170.5297 XXYZ= -0.0087 YYXZ= 8.1336 ZZXY= -0.0108 N-N= 8.362314630092D+02 E-N=-3.089784807148D+03 KE= 6.046279987899D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RHF|3-21G|C10H10O3|KL1111|20-Mar-2 015|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0. 27941423,-0.8231270052,0.0846288709|C,1.6731695221,-0.2902522393,-0.17 31938046|C,-0.0581271078,1.4997280396,0.5290867759|C,-0.6035093355,0.0 897118191,0.4428205957|H,0.0576991626,-1.8655751557,-0.0210634162|H,-1 .6304143541,-0.1203437992,0.6627307743|C,1.5690938063,0.8002308712,-1. 2703641629|H,2.5470738103,1.2155609584,-1.4736739535|C,0.5417944705,1. 861911732,-0.853855796|H,0.9543054463,2.861651497,-0.8284039827|H,-0.8 157294498,2.2203876346,0.7984827444|H,2.3590548483,-1.0619401813,-0.48 93445151|C,1.1187151828,1.4992021016,1.5411650053|H,1.5739545546,2.482 6514525,1.5686359874|H,0.732840356,1.2849714829,2.5286084301|C,2.16316 53337,0.4189637237,1.1176228955|H,3.1315382563,0.8717319676,0.93758406 87|H,2.2823776159,-0.3184302143,1.899847237|C,1.0099389825,0.207394475 6,-2.550449586|C,-0.530511772,1.7988289231,-1.9257706948|O,-0.16800494 09,0.8557908543,-2.868177651|O,1.4469321004,-0.6770080962,-3.214853292 1|O,-1.5454920585,2.4142192782,-2.0012876001||Version=EM64W-G09RevD.01 |State=1-A|HF=-605.7213208|RMSD=8.776e-009|RMSF=1.554e-005|Dipole=1.18 83287,0.3537291,2.0292277|Quadrupole=0.9218833,2.8251622,-3.7470456,5. 5322428,-2.9052954,-2.7627581|PG=C01 [X(C10H10O3)]||@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 20 18:09:17 2015.