Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4468. 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 22-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Di els-Alder\iii_endo_HF_opt_frozen_opt+freq_berny_ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=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=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(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; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06953 -0.58293 1.58933 C 1.23949 -1.22538 0.24577 C 1.20803 1.36999 0.22037 C 1.06981 0.73659 1.58885 H 0.9828 -1.18408 2.47144 H 0.98234 1.33844 2.4704 C -0.31846 -0.83597 -0.94635 H -0.24608 -1.25861 -1.93954 C -0.28643 0.69098 -0.92223 H -0.21447 1.1131 -1.91568 H 1.1771 2.44862 0.2589 H 1.20816 -2.30398 0.28508 C 2.52713 0.8564 -0.41638 H 2.61528 1.2392 -1.42676 H 3.36378 1.23448 0.15538 C 2.52701 -0.70475 -0.41549 H 2.61563 -1.08875 -1.42537 H 3.36327 -1.08227 0.15719 C -1.62589 -1.22691 -0.3201 C -1.62557 1.07437 -0.32012 O -2.33654 -0.07616 -0.03785 O -2.05483 -2.31132 -0.08637 O -2.0541 2.15892 -0.08622 The following ModRedundant input section has been read: B 2 7 D B 3 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4989 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3195 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.071 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.0 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0798 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5382 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5143 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.0 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0798 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5522 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.071 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0818 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5275 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.5015 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0818 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.5175 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0841 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5611 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.084 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0816 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3816 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.1894 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3816 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.1894 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.3569 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4553 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.1684 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 111.2541 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 113.0932 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 109.5831 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 101.1626 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 109.2613 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 112.212 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 107.8231 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5185 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0532 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7635 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.7574 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.686 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.7486 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.1691 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.0822 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 114.7752 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 99.7235 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 112.2713 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 113.8061 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 109.8442 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 105.7805 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 111.3509 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 110.0268 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 110.3006 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 112.1456 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 103.9055 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 108.9344 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5489 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9566 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3042 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.8409 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.7113 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.4456 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.8027 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.4274 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.5426 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.7133 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.4434 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.8426 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.435 calculate D2E/DX2 analytically ! ! A44 A(7,19,22) 129.3017 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 122.2595 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 108.9527 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 128.782 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 122.2601 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 112.7778 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.4435 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -178.5019 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 55.4908 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 116.097 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 3.0385 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.9687 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 1.4508 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -178.4597 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.8459 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0647 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 178.9276 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.9136 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -54.6995 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -60.6931 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.2929 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 65.6798 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 57.8047 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.2094 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -175.8225 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -52.3363 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -174.6975 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 67.8735 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.7968 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -52.5645 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.9934 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.845 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 58.7937 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -58.6352 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.2595 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.8269 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 178.444 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.6424 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7856 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.128 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.3148 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -179.2937 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 60.5023 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.2021 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 57.819 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -62.3849 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 61.583 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -63.3959 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 176.4002 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 175.9539 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.2892 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.4856 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 60.21 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 177.9669 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.2583 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.7749 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.982 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7568 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0167 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 123.8015 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -118.7038 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -122.6877 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 1.0971 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 118.5918 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 116.6323 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -119.5829 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -2.0882 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 111.4624 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) -69.243 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) -119.5441 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) 59.7505 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 3.6804 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) -177.0249 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) -119.5771 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) 59.5952 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) -0.1382 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) 179.0341 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) 119.5638 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) -61.2639 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) -1.3982 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 120.7932 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -119.8301 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -122.1605 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0308 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 119.4075 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 118.4649 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -119.3437 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0329 calculate D2E/DX2 analytically ! ! D83 D(7,19,21,20) -4.0071 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) 176.6384 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) 2.6104 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) -176.6267 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069534 -0.582928 1.589331 2 6 0 1.239488 -1.225381 0.245773 3 6 0 1.208029 1.369991 0.220368 4 6 0 1.069810 0.736591 1.588845 5 1 0 0.982802 -1.184083 2.471440 6 1 0 0.982335 1.338442 2.470401 7 6 0 -0.318456 -0.835969 -0.946355 8 1 0 -0.246084 -1.258606 -1.939541 9 6 0 -0.286428 0.690978 -0.922233 10 1 0 -0.214472 1.113101 -1.915675 11 1 0 1.177104 2.448622 0.258902 12 1 0 1.208164 -2.303976 0.285076 13 6 0 2.527130 0.856397 -0.416385 14 1 0 2.615277 1.239199 -1.426762 15 1 0 3.363777 1.234475 0.155383 16 6 0 2.527005 -0.704749 -0.415494 17 1 0 2.615633 -1.088752 -1.425369 18 1 0 3.363273 -1.082268 0.157193 19 6 0 -1.625891 -1.226909 -0.320098 20 6 0 -1.625566 1.074368 -0.320118 21 8 0 -2.336540 -0.076155 -0.037848 22 8 0 -2.054827 -2.311320 -0.086366 23 8 0 -2.054095 2.158918 -0.086223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498926 0.000000 3 C 2.388961 2.595687 0.000000 4 C 1.319519 2.383688 1.514275 0.000000 5 H 1.070993 2.240801 3.411942 2.115546 0.000000 6 H 2.115550 3.404158 2.261544 1.070989 2.522525 7 C 2.901767 2.000000 2.925347 3.290511 3.673660 8 H 3.826268 2.642655 3.699888 4.261677 4.579571 9 C 3.125608 2.713870 2.000000 2.854291 4.079684 10 H 4.100031 3.500622 2.579183 3.751374 5.094831 11 H 3.312387 3.674556 1.079762 2.170555 4.257890 12 H 2.163864 1.079765 3.674537 3.311194 2.466807 13 C 2.866904 2.535799 1.552179 2.481750 3.858502 14 H 3.847894 3.280903 2.170366 3.425634 4.871678 15 H 3.259250 3.251410 2.160981 2.750452 4.108842 16 C 2.481609 1.538191 2.539402 2.866750 3.308884 17 H 3.425594 2.169138 3.276464 3.847978 4.226150 18 H 2.749836 2.130444 3.265370 3.258504 3.321558 19 C 3.365405 2.920721 3.881636 3.842682 3.820969 20 C 3.695429 3.717205 2.899790 3.320134 4.438129 21 O 3.808658 3.766848 3.836924 3.861336 4.306050 22 O 3.944228 3.484551 4.928729 4.675410 4.127981 23 O 4.481324 4.734068 3.370143 3.819379 5.190380 6 7 8 9 10 6 H 0.000000 7 C 4.253744 0.000000 8 H 5.263198 1.081794 0.000000 9 C 3.679530 1.527473 2.199413 0.000000 10 H 4.552010 2.179281 2.372037 1.081801 0.000000 11 H 2.482169 3.804981 4.538959 2.574164 2.906697 12 H 4.253688 2.449905 2.855968 3.558251 4.306230 13 C 3.309425 3.352959 3.805780 2.863452 3.135308 14 H 4.226610 3.625452 3.832670 2.995829 2.874443 15 H 3.322858 4.365708 4.861610 3.844561 4.136168 16 C 3.858630 2.897530 3.212398 3.181234 3.615359 17 H 4.871956 2.983661 2.912499 3.441300 3.619124 18 H 4.108483 3.851443 4.177900 4.198796 4.681527 19 C 4.601169 1.501472 2.127785 2.415578 3.164430 20 C 3.828562 2.397936 3.157256 1.517505 2.130373 21 O 4.394011 2.339950 3.063435 2.360845 3.073066 22 O 5.392790 2.435411 2.795356 3.583253 4.296503 23 O 4.053322 3.566737 4.287559 2.445078 2.797292 11 12 13 14 15 11 H 0.000000 12 H 4.752772 0.000000 13 C 2.194029 3.495666 0.000000 14 H 2.524383 4.179049 1.084052 0.000000 15 H 2.503279 4.145374 1.081591 1.750274 0.000000 16 C 3.495825 2.188074 1.561146 2.193032 2.187848 17 H 4.173625 2.526531 2.193054 2.327951 2.907900 18 H 4.154138 2.480609 2.187818 2.908199 2.316744 19 C 4.658493 3.091631 4.647260 5.029305 5.584021 20 C 3.174713 4.450786 4.159527 4.385953 5.014508 21 O 4.336849 4.199095 4.966713 5.308459 5.852240 22 O 5.763822 3.284073 5.580115 6.017701 6.480153 23 O 3.262467 5.540544 4.774222 4.944286 5.501483 16 17 18 19 20 16 C 0.000000 17 H 1.084048 0.000000 18 H 1.081589 1.750289 0.000000 19 C 4.186682 4.385344 5.014030 0.000000 20 C 4.518651 4.887580 5.455953 2.301277 0.000000 21 O 4.918518 5.241621 5.791216 1.381637 1.381616 22 O 4.866476 5.010070 5.561089 1.189354 3.420788 23 O 5.412531 5.843547 6.317628 3.420801 1.189367 21 22 23 21 O 0.000000 22 O 2.253371 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 1.193475 -0.651209 1.484839 2 6 0 1.165563 -1.318415 0.142887 3 6 0 1.345096 1.270119 0.073229 4 6 0 1.302201 0.663589 1.460065 5 1 0 1.152307 -1.234556 2.382079 6 1 0 1.359161 1.279028 2.334712 7 6 0 -0.473457 -0.811321 -0.884960 8 1 0 -0.542567 -1.247983 -1.872294 9 6 0 -0.313584 0.707743 -0.892437 10 1 0 -0.313669 1.112870 -1.895515 11 1 0 1.407265 2.347870 0.094975 12 1 0 1.050029 -2.390177 0.205105 13 6 0 2.541925 0.641846 -0.689748 14 1 0 2.552841 1.006274 -1.710651 15 1 0 3.463089 0.953986 -0.216605 16 6 0 2.413523 -0.913730 -0.660144 17 1 0 2.361915 -1.313414 -1.666498 18 1 0 3.272276 -1.354459 -0.172153 19 6 0 -1.734228 -1.085443 -0.117018 20 6 0 -1.544673 1.207623 -0.159387 21 8 0 -2.313622 0.123405 0.217513 22 8 0 -2.223459 -2.127858 0.180615 23 8 0 -1.855130 2.326422 0.098484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586809 0.7657481 0.5982157 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 801.0580229042 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= 4.34D-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) = -605.611455762 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0032 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-01 5.21D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-02 2.76D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.92D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.64D-06 1.98D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.95D-08 1.37D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-10 1.18D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 6.52D-13 9.40D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.18D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52700 -20.46823 -20.46614 -11.34907 -11.34727 Alpha occ. eigenvalues -- -11.24266 -11.24122 -11.23438 -11.23191 -11.20165 Alpha occ. eigenvalues -- -11.19854 -11.19792 -11.19760 -1.50679 -1.43694 Alpha occ. eigenvalues -- -1.38669 -1.17089 -1.08970 -1.04371 -1.02438 Alpha occ. eigenvalues -- -0.94178 -0.86036 -0.84799 -0.84003 -0.77024 Alpha occ. eigenvalues -- -0.72434 -0.70415 -0.68993 -0.67711 -0.65349 Alpha occ. eigenvalues -- -0.65153 -0.60765 -0.60552 -0.59679 -0.58796 Alpha occ. eigenvalues -- -0.57053 -0.56677 -0.55587 -0.53154 -0.50783 Alpha occ. eigenvalues -- -0.48033 -0.47298 -0.45580 -0.45406 -0.43503 Alpha occ. eigenvalues -- -0.37870 -0.37368 Alpha virt. eigenvalues -- 0.11071 0.12086 0.16324 0.22558 0.24708 Alpha virt. eigenvalues -- 0.26737 0.27885 0.29498 0.30697 0.31430 Alpha virt. eigenvalues -- 0.32641 0.33079 0.34364 0.36278 0.37088 Alpha virt. eigenvalues -- 0.37619 0.38467 0.39460 0.40907 0.42111 Alpha virt. eigenvalues -- 0.45256 0.49106 0.50423 0.57644 0.59113 Alpha virt. eigenvalues -- 0.61369 0.65747 0.68066 0.83740 0.86013 Alpha virt. eigenvalues -- 0.89807 0.90227 0.93602 0.96038 0.96677 Alpha virt. eigenvalues -- 0.98823 0.99833 1.00934 1.01351 1.02620 Alpha virt. eigenvalues -- 1.03296 1.03433 1.07771 1.08403 1.10601 Alpha virt. eigenvalues -- 1.13148 1.14362 1.16677 1.18934 1.22300 Alpha virt. eigenvalues -- 1.23346 1.28590 1.29478 1.29926 1.31292 Alpha virt. eigenvalues -- 1.31900 1.32988 1.35146 1.35369 1.37050 Alpha virt. eigenvalues -- 1.38076 1.41260 1.41817 1.47926 1.51752 Alpha virt. eigenvalues -- 1.54389 1.59369 1.63647 1.71300 1.77661 Alpha virt. eigenvalues -- 1.81897 1.84250 1.89748 1.90247 1.91879 Alpha virt. eigenvalues -- 1.96045 2.00189 2.02295 2.02518 2.08072 Alpha virt. eigenvalues -- 2.13682 2.19363 2.32688 2.42481 2.55159 Alpha virt. eigenvalues -- 2.65807 3.23204 3.53067 3.64875 3.87733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348863 0.325263 -0.112206 0.470600 0.400712 -0.033434 2 C 0.325263 5.376363 -0.057989 -0.114535 -0.025877 0.002302 3 C -0.112206 -0.057989 5.367921 0.317196 0.002243 -0.024341 4 C 0.470600 -0.114535 0.317196 5.352299 -0.033329 0.399387 5 H 0.400712 -0.025877 0.002243 -0.033329 0.398787 -0.000984 6 H -0.033434 0.002302 -0.024341 0.399387 -0.000984 0.398751 7 C -0.030365 0.251377 -0.019423 -0.003224 0.000870 -0.000059 8 H 0.000266 -0.003384 0.000809 -0.000014 0.000000 0.000000 9 C -0.007000 -0.039975 0.272240 -0.038729 -0.000073 0.000838 10 H 0.000025 0.001672 -0.007911 0.000414 0.000001 -0.000001 11 H 0.003740 0.000121 0.394926 -0.040293 -0.000033 -0.001952 12 H -0.039998 0.395064 0.000209 0.003833 -0.002334 -0.000033 13 C 0.005787 -0.065138 0.257797 -0.118714 -0.000022 0.001425 14 H -0.000152 0.002714 -0.041286 0.004659 0.000002 -0.000017 15 H 0.001246 0.002986 -0.044123 -0.001367 -0.000003 0.000036 16 C -0.118747 0.257934 -0.063466 0.005976 0.001559 -0.000018 17 H 0.004468 -0.040234 0.002609 -0.000139 -0.000018 0.000001 18 H -0.000524 -0.047733 0.002931 0.001097 0.000016 -0.000003 19 C -0.000169 -0.015726 0.001827 0.000766 -0.000049 0.000008 20 C 0.001124 0.003271 -0.019035 -0.000875 0.000010 -0.000062 21 O 0.000010 0.000397 0.000410 -0.000080 0.000001 0.000000 22 O -0.000095 -0.000505 -0.000003 0.000012 -0.000014 0.000000 23 O 0.000013 -0.000005 -0.000097 -0.000101 0.000000 -0.000015 7 8 9 10 11 12 1 C -0.030365 0.000266 -0.007000 0.000025 0.003740 -0.039998 2 C 0.251377 -0.003384 -0.039975 0.001672 0.000121 0.395064 3 C -0.019423 0.000809 0.272240 -0.007911 0.394926 0.000209 4 C -0.003224 -0.000014 -0.038729 0.000414 -0.040293 0.003833 5 H 0.000870 0.000000 -0.000073 0.000001 -0.000033 -0.002334 6 H -0.000059 0.000000 0.000838 -0.000001 -0.001952 -0.000033 7 C 5.917772 0.385111 0.116531 -0.041417 0.000438 -0.024247 8 H 0.385111 0.423268 -0.037331 -0.001268 -0.000009 -0.000143 9 C 0.116531 -0.037331 5.863571 0.378378 -0.014660 0.001200 10 H -0.041417 -0.001268 0.378378 0.438259 0.000148 -0.000023 11 H 0.000438 -0.000009 -0.014660 0.000148 0.444350 0.000000 12 H -0.024247 -0.000143 0.001200 -0.000023 0.000000 0.450420 13 C -0.001038 -0.000041 -0.037161 -0.000299 -0.035893 0.002947 14 H 0.000478 -0.000037 -0.000980 0.000593 -0.001567 -0.000048 15 H -0.000052 0.000002 0.001776 -0.000001 -0.000781 -0.000042 16 C -0.031515 -0.000351 -0.003555 -0.000058 0.002830 -0.036379 17 H -0.000988 0.000496 0.000678 -0.000072 -0.000041 -0.001323 18 H 0.001712 0.000008 -0.000024 0.000004 -0.000044 -0.001460 19 C 0.115512 -0.041698 -0.061154 0.004055 -0.000014 0.000500 20 C -0.068671 0.004112 0.121372 -0.039605 0.000502 -0.000045 21 O -0.100802 0.001749 -0.099232 0.001716 0.000005 0.000004 22 O -0.080006 0.000091 0.002401 -0.000011 0.000000 0.000688 23 O 0.002396 -0.000011 -0.078915 0.000094 0.000592 0.000000 13 14 15 16 17 18 1 C 0.005787 -0.000152 0.001246 -0.118747 0.004468 -0.000524 2 C -0.065138 0.002714 0.002986 0.257934 -0.040234 -0.047733 3 C 0.257797 -0.041286 -0.044123 -0.063466 0.002609 0.002931 4 C -0.118714 0.004659 -0.001367 0.005976 -0.000139 0.001097 5 H -0.000022 0.000002 -0.000003 0.001559 -0.000018 0.000016 6 H 0.001425 -0.000017 0.000036 -0.000018 0.000001 -0.000003 7 C -0.001038 0.000478 -0.000052 -0.031515 -0.000988 0.001712 8 H -0.000041 -0.000037 0.000002 -0.000351 0.000496 0.000008 9 C -0.037161 -0.000980 0.001776 -0.003555 0.000678 -0.000024 10 H -0.000299 0.000593 -0.000001 -0.000058 -0.000072 0.000004 11 H -0.035893 -0.001567 -0.000781 0.002830 -0.000041 -0.000044 12 H 0.002947 -0.000048 -0.000042 -0.036379 -0.001323 -0.001460 13 C 5.476422 0.387228 0.386872 0.224326 -0.038321 -0.040221 14 H 0.387228 0.483221 -0.023183 -0.038637 -0.002670 0.001825 15 H 0.386872 -0.023183 0.482258 -0.040503 0.001875 -0.003987 16 C 0.224326 -0.038637 -0.040503 5.478282 0.387314 0.387478 17 H -0.038321 -0.002670 0.001875 0.387314 0.478643 -0.022204 18 H -0.040221 0.001825 -0.003987 0.387478 -0.022204 0.479707 19 C -0.000048 0.000000 0.000001 0.000352 0.000011 -0.000010 20 C 0.000429 0.000013 -0.000011 -0.000066 0.000000 0.000001 21 O -0.000004 0.000000 0.000000 -0.000005 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 23 O 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.000169 0.001124 0.000010 -0.000095 0.000013 2 C -0.015726 0.003271 0.000397 -0.000505 -0.000005 3 C 0.001827 -0.019035 0.000410 -0.000003 -0.000097 4 C 0.000766 -0.000875 -0.000080 0.000012 -0.000101 5 H -0.000049 0.000010 0.000001 -0.000014 0.000000 6 H 0.000008 -0.000062 0.000000 0.000000 -0.000015 7 C 0.115512 -0.068671 -0.100802 -0.080006 0.002396 8 H -0.041698 0.004112 0.001749 0.000091 -0.000011 9 C -0.061154 0.121372 -0.099232 0.002401 -0.078915 10 H 0.004055 -0.039605 0.001716 -0.000011 0.000094 11 H -0.000014 0.000502 0.000005 0.000000 0.000592 12 H 0.000500 -0.000045 0.000004 0.000688 0.000000 13 C -0.000048 0.000429 -0.000004 0.000000 0.000008 14 H 0.000000 0.000013 0.000000 0.000000 0.000000 15 H 0.000001 -0.000011 0.000000 0.000000 0.000000 16 C 0.000352 -0.000066 -0.000005 0.000004 0.000000 17 H 0.000011 0.000000 0.000000 0.000000 0.000000 18 H -0.000010 0.000001 0.000000 0.000000 0.000000 19 C 4.436977 -0.083000 0.181144 0.570119 -0.001213 20 C -0.083000 4.445428 0.181675 -0.001311 0.566805 21 O 0.181144 0.181675 8.637218 -0.046746 -0.046681 22 O 0.570119 -0.001311 -0.046746 8.125020 -0.000002 23 O -0.001213 0.566805 -0.046681 -0.000002 8.128339 Mulliken charges: 1 1 C -0.219428 2 C -0.208363 3 C -0.231238 4 C -0.204837 5 H 0.258536 6 H 0.258171 7 C -0.390387 8 H 0.268373 9 C -0.340198 10 H 0.265307 11 H 0.247636 12 H 0.251207 13 C -0.406342 14 H 0.227846 15 H 0.237001 16 C -0.412755 17 H 0.229914 18 H 0.241430 19 C 0.891810 20 C 0.887937 21 O -0.710779 22 O -0.569640 23 O -0.571205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039109 2 C 0.042844 3 C 0.016399 4 C 0.053334 7 C -0.122014 9 C -0.074890 13 C 0.058505 16 C 0.058590 19 C 0.891810 20 C 0.887937 21 O -0.710779 22 O -0.569640 23 O -0.571205 APT charges: 1 1 C -0.567021 2 C -0.411223 3 C -0.446046 4 C -0.549886 5 H 0.668221 6 H 0.683100 7 C -0.505399 8 H 0.583248 9 C -0.496940 10 H 0.556441 11 H 0.608122 12 H 0.558148 13 C -1.304249 14 H 0.474524 15 H 0.620863 16 C -1.261904 17 H 0.473483 18 H 0.612232 19 C -0.194407 20 C -0.129559 21 O -0.509656 22 O 0.296630 23 O 0.241279 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.101200 2 C 0.146924 3 C 0.162076 4 C 0.133213 7 C 0.077848 9 C 0.059501 13 C -0.208862 16 C -0.176189 19 C -0.194407 20 C -0.129559 21 O -0.509656 22 O 0.296630 23 O 0.241279 Electronic spatial extent (au): = 2040.6436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6448 Y= -0.4023 Z= -1.9515 Tot= 6.9371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0953 YY= -86.5410 ZZ= -69.2534 XY= 0.1831 XZ= 5.5205 YZ= 0.3393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4654 YY= -5.9111 ZZ= 11.3765 XY= 0.1831 XZ= 5.5205 YZ= 0.3393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.6997 YYY= -4.2460 ZZZ= 2.7036 XYY= 33.3783 XXY= 4.4291 XXZ= -11.3351 XZZ= -6.8497 YZZ= 0.2029 YYZ= -1.0448 XYZ= -0.2001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1521.0286 YYYY= -859.3930 ZZZZ= -343.5901 XXXY= -11.2558 XXXZ= 13.1161 YYYX= 6.3219 YYYZ= 0.9059 ZZZX= 5.1588 ZZZY= 0.6386 XXYY= -433.8378 XXZZ= -302.4001 YYZZ= -176.2229 XXYZ= 3.4341 YYXZ= 14.8351 ZZXY= 1.8617 N-N= 8.010580229042D+02 E-N=-3.018783884186D+03 KE= 6.036543534524D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.778 4.721 105.491 5.569 0.514 77.562 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006984265 -0.005699621 -0.013486159 2 6 -0.046643983 -0.022970583 -0.026225284 3 6 -0.036555701 -0.017648811 -0.017832838 4 6 -0.006957448 0.007221663 -0.018788531 5 1 -0.002600015 -0.000743022 -0.000717764 6 1 -0.002439256 0.000969218 -0.000848864 7 6 0.064623207 0.021811854 0.045922237 8 1 0.012983903 -0.005485033 0.007223887 9 6 0.034613432 0.008854716 0.028034653 10 1 0.008842757 0.006614228 0.005708590 11 1 -0.008878875 -0.002316213 -0.006942655 12 1 0.001091820 0.001708296 0.000333010 13 6 -0.013686634 -0.003123130 -0.010803938 14 1 0.000589179 -0.000807392 0.000894210 15 1 -0.001504019 0.001486974 0.001985365 16 6 -0.010680295 0.005420972 -0.011441158 17 1 -0.000054576 0.000445594 0.001373274 18 1 -0.000303575 -0.000701846 0.001235454 19 6 0.009071496 -0.003388737 0.005501367 20 6 0.013313087 0.008224340 0.005729914 21 8 -0.000614430 0.000559690 0.003655876 22 8 -0.002999638 -0.001598896 -0.000259335 23 8 -0.004226173 0.001165738 -0.000251311 ------------------------------------------------------------------- Cartesian Forces: Max 0.064623207 RMS 0.015465493 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085753721 RMS 0.010609254 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00692 0.00074 0.00277 0.00718 0.00811 Eigenvalues --- 0.01303 0.01571 0.01825 0.01883 0.02248 Eigenvalues --- 0.02740 0.02963 0.03529 0.03729 0.04135 Eigenvalues --- 0.04308 0.04453 0.04590 0.04659 0.04833 Eigenvalues --- 0.04916 0.05162 0.05622 0.05695 0.07271 Eigenvalues --- 0.07352 0.08041 0.08236 0.08594 0.09482 Eigenvalues --- 0.10496 0.11849 0.12971 0.13145 0.13585 Eigenvalues --- 0.17538 0.17833 0.18817 0.20700 0.23267 Eigenvalues --- 0.24000 0.25056 0.25748 0.25912 0.26968 Eigenvalues --- 0.27029 0.30565 0.33619 0.36714 0.37070 Eigenvalues --- 0.37827 0.37843 0.38066 0.38152 0.38192 Eigenvalues --- 0.38362 0.38467 0.40287 0.40394 0.40708 Eigenvalues --- 0.62569 1.03482 1.04778 Eigenvectors required to have negative eigenvalues: R4 R8 D6 D34 D64 1 -0.62146 -0.58083 0.13750 -0.13030 0.11217 D65 D72 D4 D73 D58 1 0.10849 -0.10019 0.09942 -0.09686 -0.08681 RFO step: Lambda0=8.473268998D-02 Lambda=-7.41887675D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.04051092 RMS(Int)= 0.00182354 Iteration 2 RMS(Cart)= 0.00195920 RMS(Int)= 0.00087067 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00087067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83256 -0.01225 0.00000 -0.05312 -0.05240 2.78016 R2 2.49353 0.01025 0.00000 0.01366 0.01478 2.50831 R3 2.02388 0.00004 0.00000 0.00041 0.00041 2.02429 R4 3.77945 -0.08434 0.00000 0.15546 0.15533 3.93479 R5 2.04046 -0.00173 0.00000 -0.00572 -0.00572 2.03474 R6 2.90676 -0.00431 0.00000 -0.01683 -0.01650 2.89026 R7 2.86157 -0.01373 0.00000 -0.05409 -0.05383 2.80773 R8 3.77945 -0.08575 0.00000 0.11368 0.11315 3.89260 R9 2.04045 -0.00231 0.00000 -0.00424 -0.00424 2.03622 R10 2.93319 -0.00586 0.00000 -0.02051 -0.02077 2.91242 R11 2.02388 0.00005 0.00000 0.00081 0.00081 2.02469 R12 2.04429 -0.00362 0.00000 -0.00763 -0.00763 2.03666 R13 2.88651 -0.00410 0.00000 -0.05327 -0.05395 2.83256 R14 2.83737 0.00012 0.00000 -0.01155 -0.01150 2.82587 R15 2.04431 -0.00207 0.00000 -0.00590 -0.00590 2.03841 R16 2.86767 -0.00430 0.00000 -0.01754 -0.01730 2.85037 R17 2.04856 -0.00107 0.00000 -0.00228 -0.00228 2.04628 R18 2.04391 0.00041 0.00000 0.00187 0.00187 2.04578 R19 2.95014 0.00273 0.00000 0.00015 0.00025 2.95039 R20 2.04855 -0.00144 0.00000 -0.00297 -0.00297 2.04558 R21 2.04391 0.00066 0.00000 0.00257 0.00257 2.04648 R22 2.61092 0.00308 0.00000 0.00761 0.00710 2.61802 R23 2.24755 0.00249 0.00000 0.00217 0.00217 2.24972 R24 2.61088 0.00083 0.00000 0.00531 0.00492 2.61580 R25 2.24758 0.00254 0.00000 0.00187 0.00187 2.24945 A1 2.01336 -0.00176 0.00000 0.01276 0.01233 2.02569 A2 2.10234 0.00002 0.00000 0.00191 0.00126 2.10360 A3 2.16715 0.00174 0.00000 -0.01315 -0.01376 2.15339 A4 1.94175 -0.01169 0.00000 -0.05103 -0.04978 1.89197 A5 1.97385 0.00020 0.00000 0.03722 0.03445 2.00830 A6 1.91259 0.01097 0.00000 0.05557 0.05168 1.96427 A7 1.76562 0.00993 0.00000 -0.02684 -0.02625 1.73937 A8 1.90697 -0.01186 0.00000 -0.05834 -0.05686 1.85011 A9 1.95847 0.00095 0.00000 0.03073 0.02740 1.98586 A10 1.88187 -0.00633 0.00000 -0.03955 -0.03834 1.84353 A11 1.96382 0.00247 0.00000 0.02889 0.02703 1.99085 A12 1.88588 0.00786 0.00000 0.05043 0.04737 1.93325 A13 1.91573 -0.00159 0.00000 -0.03000 -0.02999 1.88574 A14 1.86327 -0.00654 0.00000 -0.04205 -0.04069 1.82258 A15 1.94929 0.00339 0.00000 0.02711 0.02497 1.97426 A16 2.00274 0.00267 0.00000 0.02176 0.02108 2.02382 A17 2.16716 -0.00019 0.00000 -0.01594 -0.01625 2.15091 A18 2.11328 -0.00248 0.00000 -0.00574 -0.00608 2.10721 A19 2.00321 -0.00859 0.00000 -0.05301 -0.05221 1.95100 A20 1.74050 0.01527 0.00000 0.00893 0.00846 1.74897 A21 1.95950 -0.00929 0.00000 -0.04818 -0.04815 1.91136 A22 1.98629 -0.00149 0.00000 0.03636 0.03575 2.02204 A23 1.91714 0.00810 0.00000 0.04992 0.04725 1.96439 A24 1.84622 -0.00380 0.00000 0.00549 0.00536 1.85158 A25 1.94344 -0.00142 0.00000 0.00225 0.00160 1.94504 A26 1.92033 -0.00250 0.00000 -0.04789 -0.04690 1.87343 A27 1.92511 -0.00902 0.00000 -0.05497 -0.05478 1.87033 A28 1.95731 0.00242 0.00000 0.04378 0.04290 2.00021 A29 1.81349 0.00707 0.00000 0.01782 0.01757 1.83106 A30 1.90126 0.00377 0.00000 0.04228 0.03922 1.94049 A31 1.91199 -0.00060 0.00000 0.00049 0.00082 1.91281 A32 1.90165 -0.00192 0.00000 -0.00683 -0.00666 1.89499 A33 1.90772 0.00230 0.00000 0.01369 0.01287 1.92059 A34 1.88218 0.00064 0.00000 -0.00082 -0.00097 1.88121 A35 1.93228 -0.00014 0.00000 -0.00166 -0.00128 1.93100 A36 1.92764 -0.00036 0.00000 -0.00521 -0.00515 1.92249 A37 1.91642 -0.00147 0.00000 0.01154 0.01132 1.92774 A38 1.92732 0.00184 0.00000 0.00198 0.00189 1.92921 A39 1.87697 -0.00164 0.00000 -0.00811 -0.00792 1.86905 A40 1.93231 -0.00016 0.00000 -0.00052 -0.00026 1.93205 A41 1.92760 0.00147 0.00000 -0.00394 -0.00411 1.92349 A42 1.88221 -0.00004 0.00000 -0.00144 -0.00148 1.88073 A43 1.89255 0.00065 0.00000 -0.00431 -0.00448 1.88807 A44 2.25674 0.00164 0.00000 0.00867 0.00875 2.26549 A45 2.13383 -0.00230 0.00000 -0.00431 -0.00422 2.12961 A46 1.90158 -0.00414 0.00000 -0.01042 -0.01034 1.89124 A47 2.24767 0.00544 0.00000 0.01245 0.01241 2.26008 A48 2.13384 -0.00130 0.00000 -0.00212 -0.00218 2.13166 A49 1.96834 0.00041 0.00000 -0.00518 -0.00604 1.96230 D1 -1.14220 0.00641 0.00000 -0.00303 -0.00346 -1.14567 D2 -3.11545 0.00130 0.00000 0.03995 0.04055 -3.07490 D3 0.96850 -0.00872 0.00000 -0.07217 -0.07358 0.89492 D4 2.02627 0.00620 0.00000 -0.06294 -0.06332 1.96295 D5 0.05303 0.00109 0.00000 -0.01995 -0.01931 0.03372 D6 -2.14621 -0.00892 0.00000 -0.13208 -0.13344 -2.27965 D7 0.02532 0.00154 0.00000 0.00050 0.00023 0.02555 D8 -3.11471 0.00097 0.00000 -0.05537 -0.05487 3.11361 D9 3.13890 0.00173 0.00000 0.06320 0.06225 -3.08203 D10 -0.00113 0.00116 0.00000 0.00732 0.00716 0.00603 D11 3.12288 0.00222 0.00000 0.02010 0.01948 -3.14083 D12 0.99333 -0.00171 0.00000 -0.00355 -0.00310 0.99023 D13 -0.95469 -0.00194 0.00000 0.00238 0.00313 -0.95156 D14 -1.05929 0.00273 0.00000 0.02499 0.02393 -1.03537 D15 3.09434 -0.00120 0.00000 0.00134 0.00134 3.09569 D16 1.14633 -0.00142 0.00000 0.00727 0.00757 1.15390 D17 1.00888 0.00391 0.00000 0.02222 0.02078 1.02966 D18 -1.12066 -0.00002 0.00000 -0.00143 -0.00181 -1.12247 D19 -3.06868 -0.00025 0.00000 0.00450 0.00442 -3.06426 D20 -0.91344 0.00774 0.00000 0.07225 0.07359 -0.83985 D21 -3.04905 0.00771 0.00000 0.06387 0.06498 -2.98407 D22 1.18462 0.00770 0.00000 0.06925 0.07032 1.25494 D23 1.21818 -0.00733 0.00000 0.00714 0.00732 1.22550 D24 -0.91742 -0.00737 0.00000 -0.00123 -0.00130 -0.91872 D25 -2.96695 -0.00738 0.00000 0.00414 0.00405 -2.96290 D26 -3.12143 -0.00168 0.00000 -0.04233 -0.04276 3.11899 D27 1.02614 -0.00172 0.00000 -0.05070 -0.05138 0.97477 D28 -1.02338 -0.00173 0.00000 -0.04533 -0.04603 -1.06941 D29 0.99937 0.00092 0.00000 0.02527 0.02571 1.02508 D30 -2.14373 0.00147 0.00000 0.07925 0.07931 -2.06442 D31 3.11444 -0.00381 0.00000 -0.02101 -0.02109 3.09335 D32 -0.02867 -0.00326 0.00000 0.03297 0.03251 0.00385 D33 -1.00855 0.00780 0.00000 0.06897 0.07008 -0.93847 D34 2.13154 0.00835 0.00000 0.12294 0.12368 2.25521 D35 -0.94797 -0.00226 0.00000 -0.00703 -0.00676 -0.95473 D36 -3.12927 -0.00253 0.00000 -0.03014 -0.02884 3.12508 D37 1.05597 0.00014 0.00000 -0.01697 -0.01674 1.03923 D38 -3.09276 -0.00030 0.00000 0.00110 0.00095 -3.09181 D39 1.00913 -0.00057 0.00000 -0.02201 -0.02112 0.98801 D40 -1.08882 0.00210 0.00000 -0.00885 -0.00903 -1.09785 D41 1.07483 0.00046 0.00000 0.01085 0.01038 1.08520 D42 -1.10647 0.00018 0.00000 -0.01226 -0.01170 -1.11817 D43 3.07876 0.00285 0.00000 0.00090 0.00040 3.07916 D44 3.07097 -0.00619 0.00000 -0.05577 -0.05655 3.01443 D45 -1.15697 -0.00688 0.00000 -0.06045 -0.06111 -1.21807 D46 0.95095 -0.00710 0.00000 -0.06267 -0.06370 0.88725 D47 1.05086 0.00061 0.00000 -0.01332 -0.01331 1.03755 D48 3.10611 -0.00008 0.00000 -0.01800 -0.01787 3.08824 D49 -1.06916 -0.00030 0.00000 -0.02022 -0.02047 -1.08962 D50 -1.04327 0.00473 0.00000 0.03428 0.03474 -1.00853 D51 1.01198 0.00404 0.00000 0.02960 0.03019 1.04216 D52 3.11990 0.00382 0.00000 0.02738 0.02759 -3.13570 D53 0.00029 0.00101 0.00000 0.00114 0.00120 0.00149 D54 2.16074 -0.00154 0.00000 -0.02742 -0.02747 2.13327 D55 -2.07177 0.00827 0.00000 0.05469 0.05503 -2.01674 D56 -2.14130 0.00233 0.00000 0.04119 0.04113 -2.10017 D57 0.01915 -0.00022 0.00000 0.01264 0.01246 0.03160 D58 2.06982 0.00960 0.00000 0.09474 0.09496 2.16478 D59 2.03562 -0.00426 0.00000 -0.04602 -0.04618 1.98944 D60 -2.08712 -0.00681 0.00000 -0.07458 -0.07485 -2.16197 D61 -0.03645 0.00300 0.00000 0.00753 0.00765 -0.02879 D62 1.94539 0.00859 0.00000 -0.04197 -0.04235 1.90304 D63 -1.20852 0.00789 0.00000 -0.03696 -0.03697 -1.24549 D64 -2.08644 -0.00370 0.00000 -0.11057 -0.11217 -2.19861 D65 1.04284 -0.00441 0.00000 -0.10556 -0.10680 0.93605 D66 0.06424 -0.00320 0.00000 -0.03458 -0.03448 0.02976 D67 -3.08967 -0.00390 0.00000 -0.02957 -0.02910 -3.11877 D68 -2.08701 0.00013 0.00000 0.03583 0.03642 -2.05060 D69 1.04013 -0.00015 0.00000 0.02882 0.02909 1.06922 D70 -0.00241 -0.00199 0.00000 0.02142 0.02119 0.01878 D71 3.12474 -0.00227 0.00000 0.01441 0.01387 3.13860 D72 2.08678 0.00642 0.00000 0.10214 0.10355 2.19033 D73 -1.06926 0.00614 0.00000 0.09513 0.09622 -0.97303 D74 -0.02440 -0.00132 0.00000 -0.00792 -0.00768 -0.03208 D75 2.10824 -0.00010 0.00000 0.00199 0.00224 2.11048 D76 -2.09143 0.00070 0.00000 -0.00267 -0.00240 -2.09383 D77 -2.13210 -0.00198 0.00000 -0.01636 -0.01631 -2.14841 D78 0.00054 -0.00076 0.00000 -0.00645 -0.00639 -0.00585 D79 2.08405 0.00004 0.00000 -0.01112 -0.01102 2.07303 D80 2.06760 -0.00246 0.00000 -0.01092 -0.01101 2.05660 D81 -2.08294 -0.00124 0.00000 -0.00101 -0.00109 -2.08403 D82 0.00057 -0.00044 0.00000 -0.00567 -0.00572 -0.00515 D83 -0.06994 0.00185 0.00000 0.05173 0.05117 -0.01877 D84 3.08292 0.00246 0.00000 0.04704 0.04618 3.12911 D85 0.04556 0.00008 0.00000 -0.04649 -0.04580 -0.00024 D86 -3.08272 0.00027 0.00000 -0.04018 -0.03927 -3.12199 Item Value Threshold Converged? Maximum Force 0.085754 0.000450 NO RMS Force 0.010609 0.000300 NO Maximum Displacement 0.248507 0.001800 NO RMS Displacement 0.040129 0.001200 NO Predicted change in Energy= 6.548794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046620 -0.590648 1.579003 2 6 0 1.284645 -1.245425 0.283225 3 6 0 1.236135 1.378128 0.243424 4 6 0 1.037831 0.736627 1.568837 5 1 0 0.862469 -1.174536 2.458008 6 1 0 0.850831 1.329366 2.441552 7 6 0 -0.321978 -0.822450 -0.971927 8 1 0 -0.203402 -1.278882 -1.941031 9 6 0 -0.291289 0.675954 -0.946957 10 1 0 -0.183235 1.139130 -1.915121 11 1 0 1.176805 2.453843 0.262598 12 1 0 1.224647 -2.320395 0.297449 13 6 0 2.519641 0.854835 -0.430400 14 1 0 2.578933 1.234344 -1.442828 15 1 0 3.374555 1.233449 0.115271 16 6 0 2.527571 -0.706418 -0.426603 17 1 0 2.584787 -1.091187 -1.436768 18 1 0 3.389057 -1.074811 0.116453 19 6 0 -1.597832 -1.222013 -0.302056 20 6 0 -1.588214 1.079874 -0.291248 21 8 0 -2.280728 -0.069116 0.049801 22 8 0 -2.032718 -2.306990 -0.076242 23 8 0 -2.008127 2.167310 -0.050194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471200 0.000000 3 C 2.386581 2.624304 0.000000 4 C 1.327343 2.375341 1.485789 0.000000 5 H 1.071208 2.216515 3.400015 2.115164 0.000000 6 H 2.113949 3.387642 2.232175 1.071420 2.503983 7 C 2.904142 2.082200 2.957590 3.276474 3.645728 8 H 3.798271 2.676326 3.728782 4.233452 4.527529 9 C 3.126461 2.772835 2.059874 2.845955 4.043421 10 H 4.088225 3.559987 2.594426 3.713621 5.056758 11 H 3.319457 3.700897 1.077520 2.162037 4.252501 12 H 2.160115 1.076736 3.698935 3.316128 2.472283 13 C 2.880436 2.538812 1.541188 2.491321 3.899675 14 H 3.848382 3.286898 2.160376 3.419480 4.895454 15 H 3.299867 3.246652 2.147136 2.796420 4.194923 16 C 2.495811 1.529461 2.542060 2.878104 3.363433 17 H 3.422188 2.161605 3.277106 3.842868 4.259414 18 H 2.803654 2.117894 3.266206 3.304389 3.446226 19 C 3.306075 2.941390 3.884541 3.779317 3.697741 20 C 3.637422 3.740368 2.889944 3.236333 4.318173 21 O 3.698878 3.761659 3.807930 3.737583 4.111095 22 O 3.894610 3.501576 4.936363 4.625814 4.010858 23 O 4.426296 4.753975 3.351755 3.734432 5.069451 6 7 8 9 10 6 H 0.000000 7 C 4.202098 0.000000 8 H 5.207821 1.077754 0.000000 9 C 3.635021 1.498926 2.194833 0.000000 10 H 4.481750 2.180977 2.418235 1.078680 0.000000 11 H 2.473570 3.808477 4.549086 2.603692 2.884552 12 H 4.249432 2.499441 2.852168 3.581161 4.341187 13 C 3.355326 3.343850 3.774880 2.863592 3.096895 14 H 4.252502 3.587121 3.782314 2.965782 2.803872 15 H 3.433652 4.367274 4.831352 3.857142 4.097470 16 C 3.896432 2.903580 3.174811 3.182404 3.601417 17 H 4.889483 2.955940 2.839631 3.410941 3.586793 18 H 4.198659 3.875570 4.144955 4.212003 4.667987 19 C 4.475810 1.495386 2.152652 2.392745 3.190308 20 C 3.671428 2.384431 3.194248 1.508350 2.148125 21 O 4.181254 2.334125 3.121255 2.346597 3.117732 22 O 5.279888 2.435722 2.807284 3.562116 4.321783 23 O 3.883888 3.554062 4.325337 2.444557 2.804521 11 12 13 14 15 11 H 0.000000 12 H 4.774604 0.000000 13 C 2.200064 3.505546 0.000000 14 H 2.522225 4.183159 1.082845 0.000000 15 H 2.518169 4.157535 1.082582 1.749483 0.000000 16 C 3.505255 2.196994 1.561277 2.191325 2.184969 17 H 4.175823 2.523577 2.191808 2.325546 2.904565 18 H 4.167351 2.503779 2.185970 2.901698 2.308305 19 C 4.639974 3.087432 4.613388 4.977994 5.561303 20 C 3.136856 4.452031 4.116367 4.326097 4.981759 21 O 4.285456 4.173397 4.912007 5.248166 5.803722 22 O 5.751641 3.278758 5.553966 5.972933 6.466064 23 O 3.213057 5.541767 4.729464 4.883747 5.465597 16 17 18 19 20 16 C 0.000000 17 H 1.082477 0.000000 18 H 1.082951 1.749176 0.000000 19 C 4.159363 4.335780 5.006584 0.000000 20 C 4.488746 4.841452 5.438944 2.301933 0.000000 21 O 4.873690 5.189195 5.758674 1.385396 1.384220 22 O 4.845701 4.964933 5.563366 1.190501 3.422668 23 O 5.382616 5.799591 6.298311 3.423345 1.190358 21 22 23 21 O 0.000000 22 O 2.255100 0.000000 23 O 2.255196 4.474443 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131362 -0.648333 1.490638 2 6 0 1.196160 -1.340281 0.193936 3 6 0 1.360416 1.277168 0.099326 4 6 0 1.230998 0.674681 1.451298 5 1 0 0.980245 -1.201344 2.395530 6 1 0 1.173362 1.294144 2.323585 7 6 0 -0.477377 -0.802781 -0.922273 8 1 0 -0.485169 -1.282140 -1.887524 9 6 0 -0.321283 0.687948 -0.934012 10 1 0 -0.263716 1.125739 -1.918175 11 1 0 1.391841 2.354230 0.099393 12 1 0 1.049396 -2.406068 0.237743 13 6 0 2.530057 0.637753 -0.674204 14 1 0 2.528325 0.995611 -1.696207 15 1 0 3.459197 0.951377 -0.215595 16 6 0 2.409726 -0.918407 -0.635842 17 1 0 2.343211 -1.321828 -1.638131 18 1 0 3.283646 -1.349654 -0.163537 19 6 0 -1.715766 -1.083556 -0.132501 20 6 0 -1.515713 1.209280 -0.174625 21 8 0 -2.266682 0.127831 0.252668 22 8 0 -2.216227 -2.124616 0.155639 23 8 0 -1.821067 2.331672 0.078253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2512401 0.7784755 0.6063238 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 802.9542916299 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= 4.13D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001771 0.005299 0.000753 Ang= 0.65 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) = -605.605430443 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0031 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 -0.004474431 -0.003199294 -0.008638914 2 6 -0.046353341 -0.015930027 -0.030589058 3 6 -0.037358541 -0.018613199 -0.022612996 4 6 -0.004867018 0.005236624 -0.012082662 5 1 -0.001931715 -0.000459981 -0.000689074 6 1 -0.002225752 0.000493085 -0.000772537 7 6 0.057602607 0.015668792 0.043135423 8 1 0.010042325 -0.005265822 0.006259604 9 6 0.033916391 0.013460448 0.026764341 10 1 0.006903166 0.005199250 0.004703175 11 1 -0.006750514 -0.001631527 -0.005552317 12 1 0.001867673 0.000646812 0.001029486 13 6 -0.009722524 -0.002571607 -0.007783146 14 1 0.000687433 -0.000423881 0.000486953 15 1 -0.000971544 0.000892093 0.001340699 16 6 -0.007445609 0.004427777 -0.007221957 17 1 -0.000190766 -0.000106923 0.000894095 18 1 0.000196429 0.000071513 0.000492575 19 6 0.005822487 -0.003162854 0.003473160 20 6 0.009312489 0.005292987 0.004466942 21 8 0.000658486 0.000261604 0.003683784 22 8 -0.001867177 -0.001034180 -0.000250807 23 8 -0.002850554 0.000748310 -0.000536771 ------------------------------------------------------------------- Cartesian Forces: Max 0.057602607 RMS 0.014364414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076971209 RMS 0.009206108 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01422 0.00075 0.00278 0.00743 0.00830 Eigenvalues --- 0.01302 0.01620 0.01825 0.01891 0.02247 Eigenvalues --- 0.02737 0.02962 0.03524 0.03729 0.04129 Eigenvalues --- 0.04305 0.04450 0.04589 0.04662 0.04829 Eigenvalues --- 0.04916 0.05156 0.05615 0.05691 0.07240 Eigenvalues --- 0.07331 0.08022 0.08235 0.08587 0.09477 Eigenvalues --- 0.10415 0.11848 0.12948 0.13119 0.13549 Eigenvalues --- 0.17522 0.17800 0.18786 0.20693 0.23261 Eigenvalues --- 0.23987 0.25049 0.25734 0.25903 0.26946 Eigenvalues --- 0.27013 0.30559 0.33611 0.36714 0.37069 Eigenvalues --- 0.37827 0.37842 0.38066 0.38148 0.38190 Eigenvalues --- 0.38362 0.38467 0.40286 0.40394 0.40701 Eigenvalues --- 0.62510 1.03482 1.04777 Eigenvectors required to have negative eigenvalues: R4 R8 D6 D34 D64 1 0.62047 0.57903 -0.13975 0.13287 -0.10741 D65 D72 D73 D58 D4 1 -0.10313 0.10265 0.09889 0.09276 -0.09104 RFO step: Lambda0=7.373924300D-02 Lambda=-5.96351452D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.04092734 RMS(Int)= 0.00185284 Iteration 2 RMS(Cart)= 0.00195413 RMS(Int)= 0.00091647 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00091647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78016 -0.00716 0.00000 -0.05019 -0.04942 2.73074 R2 2.50831 0.00705 0.00000 0.01632 0.01744 2.52575 R3 2.02429 0.00002 0.00000 0.00047 0.00047 2.02476 R4 3.93479 -0.07519 0.00000 0.15895 0.15883 4.09361 R5 2.03474 -0.00074 0.00000 -0.00456 -0.00456 2.03017 R6 2.89026 -0.00208 0.00000 -0.01382 -0.01347 2.87679 R7 2.80773 -0.00842 0.00000 -0.05188 -0.05163 2.75611 R8 3.89260 -0.07697 0.00000 0.11041 0.10987 4.00247 R9 2.03622 -0.00136 0.00000 -0.00337 -0.00337 2.03284 R10 2.91242 -0.00345 0.00000 -0.01734 -0.01764 2.89478 R11 2.02469 0.00003 0.00000 0.00078 0.00078 2.02547 R12 2.03666 -0.00229 0.00000 -0.00671 -0.00671 2.02996 R13 2.83256 -0.00213 0.00000 -0.05763 -0.05813 2.77443 R14 2.82587 0.00022 0.00000 -0.01265 -0.01254 2.81333 R15 2.03841 -0.00130 0.00000 -0.00580 -0.00580 2.03261 R16 2.85037 -0.00292 0.00000 -0.01610 -0.01582 2.83455 R17 2.04628 -0.00057 0.00000 -0.00175 -0.00175 2.04453 R18 2.04578 0.00022 0.00000 0.00162 0.00162 2.04741 R19 2.95039 0.00177 0.00000 -0.00021 -0.00014 2.95025 R20 2.04558 -0.00081 0.00000 -0.00224 -0.00224 2.04334 R21 2.04648 0.00038 0.00000 0.00225 0.00225 2.04873 R22 2.61802 0.00200 0.00000 0.00707 0.00644 2.62446 R23 2.24972 0.00158 0.00000 0.00184 0.00184 2.25156 R24 2.61580 0.00073 0.00000 0.00488 0.00434 2.62014 R25 2.24945 0.00158 0.00000 0.00162 0.00162 2.25107 A1 2.02569 -0.00134 0.00000 0.01340 0.01299 2.03868 A2 2.10360 0.00011 0.00000 0.00009 -0.00056 2.10304 A3 2.15339 0.00121 0.00000 -0.01530 -0.01583 2.13756 A4 1.89197 -0.00885 0.00000 -0.05250 -0.05125 1.84072 A5 2.00830 -0.00028 0.00000 0.03247 0.02972 2.03802 A6 1.96427 0.00696 0.00000 0.04935 0.04518 2.00945 A7 1.73937 0.00873 0.00000 -0.02453 -0.02408 1.71529 A8 1.85011 -0.00863 0.00000 -0.05844 -0.05692 1.79318 A9 1.98586 0.00023 0.00000 0.02668 0.02340 2.00926 A10 1.84353 -0.00432 0.00000 -0.03773 -0.03655 1.80698 A11 1.99085 0.00133 0.00000 0.02591 0.02409 2.01494 A12 1.93325 0.00516 0.00000 0.04667 0.04352 1.97677 A13 1.88574 -0.00129 0.00000 -0.03208 -0.03213 1.85361 A14 1.82258 -0.00428 0.00000 -0.04129 -0.03989 1.78269 A15 1.97426 0.00209 0.00000 0.02393 0.02173 1.99599 A16 2.02382 0.00149 0.00000 0.02026 0.01953 2.04335 A17 2.15091 0.00000 0.00000 -0.01714 -0.01735 2.13356 A18 2.10721 -0.00153 0.00000 -0.00563 -0.00587 2.10133 A19 1.95100 -0.00736 0.00000 -0.05910 -0.05817 1.89283 A20 1.74897 0.01278 0.00000 0.01118 0.01081 1.75977 A21 1.91136 -0.00746 0.00000 -0.05342 -0.05342 1.85793 A22 2.02204 -0.00083 0.00000 0.03920 0.03824 2.06028 A23 1.96439 0.00564 0.00000 0.04712 0.04350 2.00789 A24 1.85158 -0.00258 0.00000 0.00828 0.00818 1.85976 A25 1.94504 -0.00126 0.00000 -0.00010 -0.00084 1.94421 A26 1.87343 -0.00173 0.00000 -0.05214 -0.05085 1.82258 A27 1.87033 -0.00660 0.00000 -0.05483 -0.05461 1.81572 A28 2.00021 0.00188 0.00000 0.04540 0.04420 2.04441 A29 1.83106 0.00470 0.00000 0.01569 0.01534 1.84640 A30 1.94049 0.00253 0.00000 0.04202 0.03851 1.97899 A31 1.91281 -0.00036 0.00000 0.00119 0.00152 1.91433 A32 1.89499 -0.00106 0.00000 -0.00592 -0.00577 1.88922 A33 1.92059 0.00129 0.00000 0.01270 0.01185 1.93244 A34 1.88121 0.00033 0.00000 -0.00172 -0.00186 1.87936 A35 1.93100 -0.00013 0.00000 -0.00062 -0.00027 1.93073 A36 1.92249 -0.00012 0.00000 -0.00604 -0.00595 1.91654 A37 1.92774 -0.00102 0.00000 0.01182 0.01166 1.93940 A38 1.92921 0.00100 0.00000 0.00070 0.00058 1.92979 A39 1.86905 -0.00065 0.00000 -0.00572 -0.00553 1.86353 A40 1.93205 -0.00019 0.00000 0.00029 0.00052 1.93257 A41 1.92349 0.00096 0.00000 -0.00554 -0.00571 1.91778 A42 1.88073 -0.00007 0.00000 -0.00218 -0.00221 1.87852 A43 1.88807 0.00029 0.00000 -0.00663 -0.00659 1.88148 A44 2.26549 0.00096 0.00000 0.00933 0.00930 2.27479 A45 2.12961 -0.00125 0.00000 -0.00266 -0.00269 2.12692 A46 1.89124 -0.00276 0.00000 -0.01003 -0.00976 1.88148 A47 2.26008 0.00344 0.00000 0.01100 0.01086 2.27094 A48 2.13166 -0.00068 0.00000 -0.00113 -0.00130 2.13036 A49 1.96230 0.00045 0.00000 -0.00675 -0.00747 1.95483 D1 -1.14567 0.00596 0.00000 -0.00097 -0.00141 -1.14708 D2 -3.07490 0.00094 0.00000 0.04462 0.04508 -3.02982 D3 0.89492 -0.00620 0.00000 -0.07735 -0.07862 0.81630 D4 1.96295 0.00536 0.00000 -0.06065 -0.06104 1.90191 D5 0.03372 0.00034 0.00000 -0.01506 -0.01455 0.01917 D6 -2.27965 -0.00681 0.00000 -0.13703 -0.13824 -2.41789 D7 0.02555 0.00091 0.00000 -0.00102 -0.00131 0.02424 D8 3.11361 0.00016 0.00000 -0.05465 -0.05418 3.05943 D9 -3.08203 0.00156 0.00000 0.06020 0.05926 -3.02277 D10 0.00603 0.00081 0.00000 0.00657 0.00639 0.01242 D11 -3.14083 0.00187 0.00000 0.02175 0.02094 -3.11989 D12 0.99023 -0.00124 0.00000 -0.00285 -0.00234 0.98789 D13 -0.95156 -0.00166 0.00000 0.00060 0.00147 -0.95009 D14 -1.03537 0.00232 0.00000 0.02560 0.02438 -1.01098 D15 3.09569 -0.00079 0.00000 0.00100 0.00110 3.09679 D16 1.15390 -0.00121 0.00000 0.00445 0.00491 1.15882 D17 1.02966 0.00322 0.00000 0.02429 0.02257 1.05223 D18 -1.12247 0.00010 0.00000 -0.00031 -0.00071 -1.12318 D19 -3.06426 -0.00032 0.00000 0.00314 0.00310 -3.06116 D20 -0.83985 0.00552 0.00000 0.07768 0.07884 -0.76101 D21 -2.98407 0.00578 0.00000 0.06871 0.06966 -2.91441 D22 1.25494 0.00571 0.00000 0.07424 0.07516 1.33010 D23 1.22550 -0.00680 0.00000 0.00446 0.00462 1.23012 D24 -0.91872 -0.00654 0.00000 -0.00451 -0.00456 -0.92328 D25 -2.96290 -0.00662 0.00000 0.00102 0.00095 -2.96195 D26 3.11899 -0.00122 0.00000 -0.04530 -0.04563 3.07336 D27 0.97477 -0.00096 0.00000 -0.05426 -0.05481 0.91996 D28 -1.06941 -0.00104 0.00000 -0.04873 -0.04930 -1.11871 D29 1.02508 0.00058 0.00000 0.02878 0.02921 1.05429 D30 -2.06442 0.00127 0.00000 0.08137 0.08144 -1.98298 D31 3.09335 -0.00311 0.00000 -0.02108 -0.02112 3.07223 D32 0.00385 -0.00242 0.00000 0.03152 0.03112 0.03496 D33 -0.93847 0.00547 0.00000 0.07525 0.07621 -0.86226 D34 2.25521 0.00615 0.00000 0.12784 0.12845 2.38366 D35 -0.95473 -0.00171 0.00000 -0.00619 -0.00588 -0.96062 D36 3.12508 -0.00201 0.00000 -0.02640 -0.02509 3.10000 D37 1.03923 -0.00053 0.00000 -0.01879 -0.01843 1.02080 D38 -3.09181 -0.00015 0.00000 0.00174 0.00158 -3.09023 D39 0.98801 -0.00045 0.00000 -0.01847 -0.01762 0.97039 D40 -1.09785 0.00103 0.00000 -0.01086 -0.01096 -1.10881 D41 1.08520 0.00033 0.00000 0.01169 0.01116 1.09636 D42 -1.11817 0.00003 0.00000 -0.00851 -0.00804 -1.12621 D43 3.07916 0.00151 0.00000 -0.00091 -0.00138 3.07778 D44 3.01443 -0.00448 0.00000 -0.05969 -0.06037 2.95406 D45 -1.21807 -0.00490 0.00000 -0.06450 -0.06506 -1.28313 D46 0.88725 -0.00492 0.00000 -0.06790 -0.06881 0.81845 D47 1.03755 0.00047 0.00000 -0.01508 -0.01506 1.02249 D48 3.08824 0.00005 0.00000 -0.01988 -0.01974 3.06849 D49 -1.08962 0.00003 0.00000 -0.02328 -0.02349 -1.11312 D50 -1.00853 0.00357 0.00000 0.03655 0.03694 -0.97159 D51 1.04216 0.00316 0.00000 0.03175 0.03225 1.07442 D52 -3.13570 0.00313 0.00000 0.02835 0.02851 -3.10719 D53 0.00149 0.00073 0.00000 -0.00012 -0.00005 0.00144 D54 2.13327 -0.00116 0.00000 -0.03554 -0.03574 2.09753 D55 -2.01674 0.00647 0.00000 0.05569 0.05603 -1.96071 D56 -2.10017 0.00156 0.00000 0.04492 0.04494 -2.05524 D57 0.03160 -0.00033 0.00000 0.00951 0.00925 0.04085 D58 2.16478 0.00731 0.00000 0.10074 0.10102 2.26580 D59 1.98944 -0.00319 0.00000 -0.05126 -0.05143 1.93801 D60 -2.16197 -0.00509 0.00000 -0.08667 -0.08711 -2.24908 D61 -0.02879 0.00255 0.00000 0.00456 0.00466 -0.02414 D62 1.90304 0.00744 0.00000 -0.03263 -0.03302 1.87002 D63 -1.24549 0.00716 0.00000 -0.02521 -0.02520 -1.27069 D64 -2.19861 -0.00370 0.00000 -0.11583 -0.11760 -2.31621 D65 0.93605 -0.00398 0.00000 -0.10840 -0.10977 0.82627 D66 0.02976 -0.00284 0.00000 -0.02713 -0.02699 0.00276 D67 -3.11877 -0.00312 0.00000 -0.01971 -0.01917 -3.13794 D68 -2.05060 0.00070 0.00000 0.03728 0.03784 -2.01276 D69 1.06922 0.00027 0.00000 0.02885 0.02911 1.09833 D70 0.01878 -0.00153 0.00000 0.01911 0.01888 0.03766 D71 3.13860 -0.00196 0.00000 0.01068 0.01015 -3.13443 D72 2.19033 0.00533 0.00000 0.10959 0.11097 2.30130 D73 -0.97303 0.00490 0.00000 0.10117 0.10224 -0.87079 D74 -0.03208 -0.00082 0.00000 -0.00697 -0.00671 -0.03879 D75 2.11048 -0.00038 0.00000 0.00227 0.00254 2.11301 D76 -2.09383 0.00002 0.00000 -0.00378 -0.00349 -2.09732 D77 -2.14841 -0.00114 0.00000 -0.01645 -0.01638 -2.16480 D78 -0.00585 -0.00070 0.00000 -0.00721 -0.00714 -0.01299 D79 2.07303 -0.00030 0.00000 -0.01326 -0.01317 2.05986 D80 2.05660 -0.00139 0.00000 -0.01010 -0.01017 2.04643 D81 -2.08403 -0.00096 0.00000 -0.00086 -0.00093 -2.08495 D82 -0.00515 -0.00055 0.00000 -0.00691 -0.00695 -0.01210 D83 -0.01877 0.00189 0.00000 0.04174 0.04112 0.02235 D84 3.12911 0.00214 0.00000 0.03496 0.03404 -3.12004 D85 -0.00024 -0.00019 0.00000 -0.03832 -0.03764 -0.03787 D86 -3.12199 0.00014 0.00000 -0.03084 -0.02996 3.13124 Item Value Threshold Converged? Maximum Force 0.076971 0.000450 NO RMS Force 0.009206 0.000300 NO Maximum Displacement 0.249469 0.001800 NO RMS Displacement 0.040658 0.001200 NO Predicted change in Energy= 7.809687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.024474 -0.600418 1.567230 2 6 0 1.327591 -1.266080 0.320967 3 6 0 1.260740 1.384836 0.266841 4 6 0 1.005249 0.735872 1.547739 5 1 0 0.744679 -1.167217 2.432375 6 1 0 0.718817 1.316184 2.402148 7 6 0 -0.327049 -0.803390 -0.998394 8 1 0 -0.160382 -1.295941 -1.938359 9 6 0 -0.297661 0.664269 -0.973385 10 1 0 -0.147910 1.168024 -1.911862 11 1 0 1.173388 2.457019 0.266329 12 1 0 1.239260 -2.336712 0.310268 13 6 0 2.509525 0.852258 -0.442712 14 1 0 2.540984 1.228639 -1.456564 15 1 0 3.381961 1.231096 0.076115 16 6 0 2.525743 -0.708841 -0.434953 17 1 0 2.551958 -1.096317 -1.444093 18 1 0 3.412232 -1.065786 0.076989 19 6 0 -1.565427 -1.215179 -0.281995 20 6 0 -1.550754 1.085604 -0.264749 21 8 0 -2.219822 -0.062226 0.131822 22 8 0 -1.999625 -2.301061 -0.054092 23 8 0 -1.960966 2.175352 -0.013419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445046 0.000000 3 C 2.384967 2.652311 0.000000 4 C 1.336570 2.369955 1.458468 0.000000 5 H 1.071458 2.192626 3.386567 2.114764 0.000000 6 H 2.112789 3.371944 2.204071 1.071830 2.483720 7 C 2.906929 2.166247 2.985000 3.259929 3.612637 8 H 3.765208 2.705458 3.750874 4.199980 4.465313 9 C 3.130846 2.836024 2.118016 2.838796 4.004999 10 H 4.075041 3.617664 2.603469 3.672243 5.012232 11 H 3.326024 3.726691 1.075735 2.152354 4.243894 12 H 2.154252 1.074322 3.721863 3.320672 2.472988 13 C 2.890591 2.543134 1.531852 2.497656 3.931805 14 H 3.845593 3.294778 2.152568 3.409859 4.908227 15 H 3.337007 3.242881 2.135320 2.838958 4.273070 16 C 2.504856 1.522333 2.544844 2.886202 3.406445 17 H 3.412798 2.154839 3.278820 3.834095 4.277650 18 H 2.852854 2.108406 3.266575 3.347035 3.560053 19 C 3.241165 2.955623 3.879242 3.709838 3.564645 20 C 3.581985 3.762759 2.876913 3.152868 4.197463 21 O 3.588245 3.750890 3.771807 3.611490 3.911753 22 O 3.829628 3.504600 4.931412 4.562685 3.872897 23 O 4.372208 4.771779 3.329091 3.647978 4.947241 6 7 8 9 10 6 H 0.000000 7 C 4.141270 0.000000 8 H 5.141613 1.074206 0.000000 9 C 3.585030 1.468166 2.189165 0.000000 10 H 4.402710 2.180135 2.464139 1.075609 0.000000 11 H 2.463709 3.805404 4.552394 2.629606 2.855145 12 H 4.241517 2.552841 2.845790 3.607738 4.375531 13 C 3.393389 3.331082 3.739000 2.863084 3.052880 14 H 4.268210 3.544668 3.728673 2.934260 2.727842 15 H 3.536948 4.364683 4.795019 3.868121 4.051669 16 C 3.926174 2.909438 3.133716 3.185427 3.585011 17 H 4.896339 2.927992 2.764224 3.382537 3.554622 18 H 4.281895 3.899683 4.108305 4.226072 4.649737 19 C 4.339377 1.488750 2.173527 2.370142 3.216439 20 C 3.509482 2.367274 3.225812 1.499977 2.165120 21 O 3.961059 2.325791 3.170016 2.333234 3.159585 22 O 5.148544 2.435618 2.818430 3.540475 4.349105 23 O 3.708689 3.537338 4.358597 2.443663 2.811755 11 12 13 14 15 11 H 0.000000 12 H 4.794384 0.000000 13 C 2.205280 3.514268 0.000000 14 H 2.519444 4.186634 1.081919 0.000000 15 H 2.533153 4.168362 1.083440 1.748243 0.000000 16 C 3.513307 2.204621 1.561203 2.190376 2.181205 17 H 4.177582 2.517844 2.191235 2.325015 2.901170 18 H 4.178329 2.528137 2.182628 2.894001 2.297082 19 C 4.613762 3.078129 4.572238 4.920820 5.530746 20 C 3.095767 4.452760 4.070871 4.264177 4.946619 21 O 4.228304 4.143715 4.851092 5.182140 5.749413 22 O 5.728002 3.259510 5.516057 5.919700 6.438521 23 O 3.159393 5.541204 4.681897 4.821461 5.426463 16 17 18 19 20 16 C 0.000000 17 H 1.081290 0.000000 18 H 1.084140 1.747769 0.000000 19 C 4.125221 4.279890 4.992823 0.000000 20 C 4.457222 4.794151 5.420010 2.300895 0.000000 21 O 4.822834 5.130569 5.721029 1.388805 1.386519 22 O 4.812398 4.909218 5.552593 1.191473 3.422772 23 O 5.350403 5.754748 6.275700 3.424074 1.191214 21 22 23 21 O 0.000000 22 O 2.257307 0.000000 23 O 2.257179 4.476765 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070484 -0.650148 1.490975 2 6 0 1.226294 -1.359715 0.241816 3 6 0 1.366950 1.286547 0.131052 4 6 0 1.156353 0.682756 1.441859 5 1 0 0.811416 -1.177293 2.387091 6 1 0 0.981250 1.299120 2.301077 7 6 0 -0.479577 -0.787241 -0.964378 8 1 0 -0.422886 -1.307913 -1.902251 9 6 0 -0.331619 0.673406 -0.975705 10 1 0 -0.212285 1.147004 -1.934037 11 1 0 1.365471 2.362111 0.111948 12 1 0 1.052427 -2.419674 0.262457 13 6 0 2.513240 0.642181 -0.654685 14 1 0 2.499246 0.997134 -1.676625 15 1 0 3.449166 0.957920 -0.209496 16 6 0 2.405606 -0.914717 -0.611822 17 1 0 2.325914 -1.320479 -1.610919 18 1 0 3.296393 -1.333484 -0.157407 19 6 0 -1.690224 -1.084712 -0.150608 20 6 0 -1.491118 1.207247 -0.187983 21 8 0 -2.218195 0.124536 0.282687 22 8 0 -2.191411 -2.127670 0.133397 23 8 0 -1.793449 2.330878 0.067046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2447558 0.7934573 0.6157806 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 805.4244267418 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= 3.89D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000251 0.005326 -0.000793 Ang= 0.62 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) = -605.599031663 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0028 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 -0.002508812 -0.004960800 -0.006501971 2 6 -0.040327705 -0.009515242 -0.027102625 3 6 -0.032903155 -0.017079648 -0.020302949 4 6 -0.003272255 0.006909877 -0.008579940 5 1 -0.001595254 -0.000368150 -0.000741923 6 1 -0.002220711 0.000228277 -0.000892820 7 6 0.045933190 0.012933604 0.035437197 8 1 0.008397664 -0.005139056 0.005679784 9 6 0.027960938 0.012183702 0.021976914 10 1 0.006125100 0.004309998 0.004139822 11 1 -0.005010586 -0.001026226 -0.004374772 12 1 0.002089126 -0.000266088 0.001305995 13 6 -0.006834565 -0.002166708 -0.005987637 14 1 0.000817312 -0.000177467 0.000100783 15 1 -0.000722347 0.000515663 0.000863067 16 6 -0.004908002 0.003249153 -0.004699342 17 1 -0.000123720 -0.000456695 0.000453147 18 1 0.000337506 0.000469811 -0.000072370 19 6 0.003879723 -0.003078561 0.003083111 20 6 0.006462443 0.003451216 0.004520047 21 8 0.001667109 0.000160748 0.003396251 22 8 -0.001207055 -0.000727492 -0.000574869 23 8 -0.002035943 0.000550082 -0.001124900 ------------------------------------------------------------------- Cartesian Forces: Max 0.045933190 RMS 0.011996230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063585967 RMS 0.007530422 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03082 0.00076 0.00278 0.00754 0.00874 Eigenvalues --- 0.01301 0.01704 0.01823 0.01921 0.02246 Eigenvalues --- 0.02730 0.02958 0.03512 0.03729 0.04116 Eigenvalues --- 0.04297 0.04439 0.04586 0.04662 0.04813 Eigenvalues --- 0.04930 0.05138 0.05598 0.05678 0.07169 Eigenvalues --- 0.07308 0.07988 0.08230 0.08567 0.09461 Eigenvalues --- 0.10276 0.11844 0.12885 0.13037 0.13452 Eigenvalues --- 0.17472 0.17713 0.18703 0.20673 0.23233 Eigenvalues --- 0.23943 0.25027 0.25698 0.25877 0.26876 Eigenvalues --- 0.26964 0.30517 0.33594 0.36714 0.37068 Eigenvalues --- 0.37826 0.37839 0.38065 0.38137 0.38186 Eigenvalues --- 0.38361 0.38466 0.40282 0.40393 0.40678 Eigenvalues --- 0.62303 1.03481 1.04775 Eigenvectors required to have negative eigenvalues: R4 R8 D6 D34 D72 1 0.60632 0.57379 -0.14001 0.13451 0.10796 D60 D64 D73 D58 D65 1 -0.10758 -0.10652 0.10592 0.10492 -0.10398 RFO step: Lambda0=5.064827714D-02 Lambda=-4.65157885D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.04497795 RMS(Int)= 0.00199833 Iteration 2 RMS(Cart)= 0.00206265 RMS(Int)= 0.00108036 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00108036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73074 -0.00545 0.00000 -0.05668 -0.05583 2.67491 R2 2.52575 0.00724 0.00000 0.02582 0.02704 2.55279 R3 2.02476 0.00001 0.00000 0.00051 0.00051 2.02528 R4 4.09361 -0.06160 0.00000 0.13941 0.13933 4.23294 R5 2.03017 0.00008 0.00000 -0.00229 -0.00229 2.02789 R6 2.87679 -0.00042 0.00000 -0.00890 -0.00850 2.86829 R7 2.75611 -0.00633 0.00000 -0.06042 -0.06013 2.69597 R8 4.00247 -0.06359 0.00000 0.09620 0.09555 4.09802 R9 2.03284 -0.00061 0.00000 -0.00233 -0.00233 2.03052 R10 2.89478 -0.00146 0.00000 -0.01245 -0.01280 2.88198 R11 2.02547 0.00001 0.00000 0.00070 0.00070 2.02616 R12 2.02996 -0.00131 0.00000 -0.00605 -0.00605 2.02391 R13 2.77443 -0.00200 0.00000 -0.07171 -0.07206 2.70237 R14 2.81333 0.00037 0.00000 -0.01250 -0.01233 2.80100 R15 2.03261 -0.00074 0.00000 -0.00598 -0.00598 2.02662 R16 2.83455 -0.00167 0.00000 -0.01442 -0.01402 2.82052 R17 2.04453 -0.00013 0.00000 -0.00104 -0.00104 2.04349 R18 2.04741 0.00001 0.00000 0.00116 0.00116 2.04856 R19 2.95025 0.00133 0.00000 0.00074 0.00081 2.95105 R20 2.04334 -0.00026 0.00000 -0.00126 -0.00126 2.04209 R21 2.04873 0.00009 0.00000 0.00154 0.00154 2.05027 R22 2.62446 0.00132 0.00000 0.00704 0.00619 2.63065 R23 2.25156 0.00099 0.00000 0.00136 0.00136 2.25292 R24 2.62014 0.00059 0.00000 0.00481 0.00409 2.62423 R25 2.25107 0.00097 0.00000 0.00124 0.00124 2.25231 A1 2.03868 -0.00106 0.00000 0.01432 0.01393 2.05261 A2 2.10304 0.00004 0.00000 -0.00159 -0.00209 2.10095 A3 2.13756 0.00095 0.00000 -0.01718 -0.01748 2.12008 A4 1.84072 -0.00675 0.00000 -0.05656 -0.05520 1.78552 A5 2.03802 -0.00053 0.00000 0.02540 0.02292 2.06094 A6 2.00945 0.00456 0.00000 0.04569 0.04095 2.05040 A7 1.71529 0.00739 0.00000 -0.01557 -0.01541 1.69988 A8 1.79318 -0.00635 0.00000 -0.06191 -0.06025 1.73294 A9 2.00926 -0.00014 0.00000 0.02058 0.01755 2.02681 A10 1.80698 -0.00302 0.00000 -0.03881 -0.03757 1.76941 A11 2.01494 0.00055 0.00000 0.02399 0.02200 2.03694 A12 1.97677 0.00356 0.00000 0.04595 0.04239 2.01916 A13 1.85361 -0.00096 0.00000 -0.03413 -0.03419 1.81942 A14 1.78269 -0.00292 0.00000 -0.04437 -0.04285 1.73984 A15 1.99599 0.00126 0.00000 0.02106 0.01853 2.01452 A16 2.04335 0.00062 0.00000 0.01920 0.01841 2.06175 A17 2.13356 0.00025 0.00000 -0.01810 -0.01811 2.11545 A18 2.10133 -0.00095 0.00000 -0.00545 -0.00550 2.09583 A19 1.89283 -0.00638 0.00000 -0.07231 -0.07129 1.82154 A20 1.75977 0.01042 0.00000 0.01988 0.01961 1.77938 A21 1.85793 -0.00618 0.00000 -0.06451 -0.06455 1.79339 A22 2.06028 -0.00026 0.00000 0.04326 0.04194 2.10221 A23 2.00789 0.00382 0.00000 0.04446 0.03881 2.04670 A24 1.85976 -0.00144 0.00000 0.01243 0.01245 1.87221 A25 1.94421 -0.00098 0.00000 -0.00437 -0.00528 1.93892 A26 1.82258 -0.00141 0.00000 -0.06029 -0.05841 1.76417 A27 1.81572 -0.00501 0.00000 -0.05751 -0.05719 1.75853 A28 2.04441 0.00146 0.00000 0.04880 0.04691 2.09132 A29 1.84640 0.00313 0.00000 0.01605 0.01545 1.86185 A30 1.97899 0.00182 0.00000 0.04350 0.03886 2.01785 A31 1.91433 -0.00013 0.00000 0.00312 0.00346 1.91779 A32 1.88922 -0.00061 0.00000 -0.00696 -0.00678 1.88244 A33 1.93244 0.00074 0.00000 0.01177 0.01084 1.94328 A34 1.87936 0.00013 0.00000 -0.00239 -0.00253 1.87683 A35 1.93073 -0.00016 0.00000 0.00151 0.00185 1.93258 A36 1.91654 0.00000 0.00000 -0.00766 -0.00753 1.90901 A37 1.93940 -0.00068 0.00000 0.01098 0.01084 1.95024 A38 1.92979 0.00052 0.00000 0.00053 0.00039 1.93018 A39 1.86353 -0.00010 0.00000 -0.00381 -0.00362 1.85991 A40 1.93257 -0.00020 0.00000 0.00198 0.00220 1.93478 A41 1.91778 0.00062 0.00000 -0.00751 -0.00769 1.91008 A42 1.87852 -0.00013 0.00000 -0.00295 -0.00298 1.87555 A43 1.88148 -0.00012 0.00000 -0.00996 -0.00969 1.87179 A44 2.27479 0.00048 0.00000 0.01014 0.00999 2.28478 A45 2.12692 -0.00036 0.00000 -0.00018 -0.00034 2.12658 A46 1.88148 -0.00194 0.00000 -0.01120 -0.01060 1.87088 A47 2.27094 0.00200 0.00000 0.01028 0.00999 2.28093 A48 2.13036 -0.00006 0.00000 0.00073 0.00039 2.13075 A49 1.95483 0.00040 0.00000 -0.00808 -0.00869 1.94614 D1 -1.14708 0.00517 0.00000 0.00199 0.00150 -1.14558 D2 -3.02982 0.00065 0.00000 0.04431 0.04452 -2.98531 D3 0.81630 -0.00446 0.00000 -0.08555 -0.08675 0.72955 D4 1.90191 0.00434 0.00000 -0.05142 -0.05179 1.85013 D5 0.01917 -0.00017 0.00000 -0.00909 -0.00876 0.01041 D6 -2.41789 -0.00528 0.00000 -0.13896 -0.14003 -2.55792 D7 0.02424 0.00049 0.00000 -0.00199 -0.00231 0.02193 D8 3.05943 -0.00036 0.00000 -0.04884 -0.04843 3.01100 D9 -3.02277 0.00139 0.00000 0.05162 0.05068 -2.97209 D10 0.01242 0.00053 0.00000 0.00477 0.00456 0.01698 D11 -3.11989 0.00169 0.00000 0.02375 0.02249 -3.09740 D12 0.98789 -0.00066 0.00000 -0.00327 -0.00262 0.98527 D13 -0.95009 -0.00119 0.00000 -0.00403 -0.00267 -0.95276 D14 -1.01098 0.00188 0.00000 0.02615 0.02442 -0.98657 D15 3.09679 -0.00048 0.00000 -0.00087 -0.00069 3.09610 D16 1.15882 -0.00100 0.00000 -0.00163 -0.00074 1.15808 D17 1.05223 0.00238 0.00000 0.02511 0.02266 1.07488 D18 -1.12318 0.00003 0.00000 -0.00191 -0.00245 -1.12563 D19 -3.06116 -0.00050 0.00000 -0.00267 -0.00250 -3.06366 D20 -0.76101 0.00392 0.00000 0.08517 0.08619 -0.67482 D21 -2.91441 0.00429 0.00000 0.07452 0.07534 -2.83907 D22 1.33010 0.00423 0.00000 0.07994 0.08075 1.41085 D23 1.23012 -0.00596 0.00000 0.00038 0.00051 1.23063 D24 -0.92328 -0.00559 0.00000 -0.01027 -0.01034 -0.93362 D25 -2.96195 -0.00565 0.00000 -0.00485 -0.00493 -2.96688 D26 3.07336 -0.00090 0.00000 -0.04426 -0.04446 3.02889 D27 0.91996 -0.00053 0.00000 -0.05491 -0.05531 0.86465 D28 -1.11871 -0.00060 0.00000 -0.04949 -0.04990 -1.16862 D29 1.05429 0.00042 0.00000 0.03098 0.03138 1.08567 D30 -1.98298 0.00118 0.00000 0.07778 0.07780 -1.90517 D31 3.07223 -0.00242 0.00000 -0.02350 -0.02354 3.04869 D32 0.03496 -0.00166 0.00000 0.02329 0.02288 0.05784 D33 -0.86226 0.00399 0.00000 0.08482 0.08578 -0.77648 D34 2.38366 0.00475 0.00000 0.13162 0.13220 2.51586 D35 -0.96062 -0.00144 0.00000 -0.00631 -0.00597 -0.96659 D36 3.10000 -0.00167 0.00000 -0.02263 -0.02128 3.07872 D37 1.02080 -0.00093 0.00000 -0.02043 -0.01993 1.00087 D38 -3.09023 -0.00013 0.00000 0.00136 0.00119 -3.08904 D39 0.97039 -0.00036 0.00000 -0.01496 -0.01412 0.95627 D40 -1.10881 0.00038 0.00000 -0.01276 -0.01277 -1.12158 D41 1.09636 0.00020 0.00000 0.01243 0.01184 1.10820 D42 -1.12621 -0.00002 0.00000 -0.00389 -0.00347 -1.12968 D43 3.07778 0.00072 0.00000 -0.00169 -0.00212 3.07566 D44 2.95406 -0.00328 0.00000 -0.06575 -0.06643 2.88763 D45 -1.28313 -0.00354 0.00000 -0.07086 -0.07142 -1.35455 D46 0.81845 -0.00348 0.00000 -0.07756 -0.07846 0.73999 D47 1.02249 0.00040 0.00000 -0.01488 -0.01478 1.00771 D48 3.06849 0.00013 0.00000 -0.01999 -0.01977 3.04872 D49 -1.11312 0.00020 0.00000 -0.02669 -0.02681 -1.13993 D50 -0.97159 0.00272 0.00000 0.04255 0.04289 -0.92870 D51 1.07442 0.00245 0.00000 0.03744 0.03790 1.11232 D52 -3.10719 0.00251 0.00000 0.03074 0.03086 -3.07634 D53 0.00144 0.00051 0.00000 -0.00012 -0.00004 0.00140 D54 2.09753 -0.00111 0.00000 -0.04855 -0.04901 2.04852 D55 -1.96071 0.00514 0.00000 0.06061 0.06098 -1.89973 D56 -2.05524 0.00121 0.00000 0.05385 0.05392 -2.00131 D57 0.04085 -0.00041 0.00000 0.00543 0.00496 0.04581 D58 2.26580 0.00584 0.00000 0.11459 0.11494 2.38074 D59 1.93801 -0.00261 0.00000 -0.05874 -0.05891 1.87910 D60 -2.24908 -0.00423 0.00000 -0.10717 -0.10788 -2.35697 D61 -0.02414 0.00202 0.00000 0.00199 0.00210 -0.02203 D62 1.87002 0.00626 0.00000 -0.01512 -0.01562 1.85440 D63 -1.27069 0.00615 0.00000 -0.00726 -0.00729 -1.27798 D64 -2.31621 -0.00386 0.00000 -0.12508 -0.12714 -2.44335 D65 0.82627 -0.00397 0.00000 -0.11722 -0.11881 0.70746 D66 0.00276 -0.00233 0.00000 -0.01642 -0.01622 -0.01345 D67 -3.13794 -0.00244 0.00000 -0.00857 -0.00789 3.13736 D68 -2.01276 0.00091 0.00000 0.03661 0.03726 -1.97550 D69 1.09833 0.00056 0.00000 0.02910 0.02944 1.12778 D70 0.03766 -0.00110 0.00000 0.01277 0.01245 0.05011 D71 -3.13443 -0.00145 0.00000 0.00526 0.00464 -3.12980 D72 2.30130 0.00462 0.00000 0.12107 0.12250 2.42380 D73 -0.87079 0.00427 0.00000 0.11356 0.11468 -0.75611 D74 -0.03879 -0.00045 0.00000 -0.00432 -0.00405 -0.04284 D75 2.11301 -0.00041 0.00000 0.00553 0.00581 2.11882 D76 -2.09732 -0.00030 0.00000 -0.00163 -0.00134 -2.09866 D77 -2.16480 -0.00068 0.00000 -0.01726 -0.01719 -2.18199 D78 -0.01299 -0.00064 0.00000 -0.00742 -0.00734 -0.02033 D79 2.05986 -0.00053 0.00000 -0.01457 -0.01448 2.04538 D80 2.04643 -0.00074 0.00000 -0.01045 -0.01052 2.03591 D81 -2.08495 -0.00070 0.00000 -0.00060 -0.00066 -2.08561 D82 -0.01210 -0.00059 0.00000 -0.00776 -0.00781 -0.01991 D83 0.02235 0.00169 0.00000 0.02565 0.02494 0.04729 D84 -3.12004 0.00179 0.00000 0.01860 0.01754 -3.10250 D85 -0.03787 -0.00032 0.00000 -0.02382 -0.02309 -0.06097 D86 3.13124 -0.00005 0.00000 -0.01727 -0.01633 3.11491 Item Value Threshold Converged? Maximum Force 0.063586 0.000450 NO RMS Force 0.007530 0.000300 NO Maximum Displacement 0.256855 0.001800 NO RMS Displacement 0.044871 0.001200 NO Predicted change in Energy= 2.797634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994631 -0.614620 1.547723 2 6 0 1.361968 -1.287496 0.357786 3 6 0 1.278626 1.389953 0.291340 4 6 0 0.965461 0.735657 1.519814 5 1 0 0.623210 -1.165032 2.388971 6 1 0 0.582895 1.300273 2.347139 7 6 0 -0.326173 -0.773364 -1.021833 8 1 0 -0.103572 -1.305764 -1.924080 9 6 0 -0.302116 0.656290 -0.999290 10 1 0 -0.101112 1.200632 -1.901189 11 1 0 1.163123 2.458015 0.269923 12 1 0 1.247573 -2.353977 0.324604 13 6 0 2.492438 0.847556 -0.455875 14 1 0 2.497505 1.222286 -1.470226 15 1 0 3.381612 1.224959 0.036169 16 6 0 2.516506 -0.713839 -0.443329 17 1 0 2.512859 -1.106740 -1.449991 18 1 0 3.426875 -1.057093 0.036810 19 6 0 -1.518695 -1.205534 -0.254951 20 6 0 -1.508996 1.093004 -0.237420 21 8 0 -2.150049 -0.054999 0.209321 22 8 0 -1.939411 -2.294693 -0.014014 23 8 0 -1.908154 2.184511 0.026845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415502 0.000000 3 C 2.382742 2.679569 0.000000 4 C 1.350880 2.366574 1.426647 0.000000 5 H 1.071731 2.164826 3.370099 2.117826 0.000000 6 H 2.115515 3.355745 2.172186 1.072200 2.465989 7 C 2.893500 2.239978 2.996622 3.225745 3.562067 8 H 3.706365 2.712020 3.753059 4.143747 4.376120 9 C 3.127945 2.896400 2.168579 2.821159 3.956483 10 H 4.048553 3.665290 2.597442 3.613453 4.952422 11 H 3.332003 3.751814 1.074503 2.137245 4.231825 12 H 2.141346 1.073112 3.744206 3.324749 2.462729 13 C 2.897548 2.549206 1.525079 2.499505 3.954450 14 H 3.839384 3.306067 2.148696 3.394747 4.909753 15 H 3.371427 3.239572 2.124826 2.877222 4.342409 16 C 2.508034 1.517836 2.549123 2.891489 3.436578 17 H 3.396098 2.150647 3.284667 3.822121 4.279229 18 H 2.897318 2.102368 3.266159 3.387007 3.661264 19 C 3.148907 2.946249 3.854865 3.617878 3.402899 20 C 3.517223 3.776702 2.852823 3.055897 4.067303 21 O 3.463165 3.724964 3.721616 3.471158 3.697839 22 O 3.724281 3.471568 4.901594 4.469221 3.690189 23 O 4.309798 4.781009 3.294973 3.547647 4.817352 6 7 8 9 10 6 H 0.000000 7 C 4.059107 0.000000 8 H 5.050345 1.071005 0.000000 9 C 3.520872 1.430034 2.178145 0.000000 10 H 4.304194 2.172689 2.506502 1.072443 0.000000 11 H 2.447827 3.785293 4.536982 2.646514 2.809453 12 H 4.229183 2.605361 2.825053 3.635374 4.405491 13 C 3.421724 3.300341 3.678543 2.853317 2.989999 14 H 4.271310 3.486664 3.655492 2.894825 2.634199 15 H 3.630299 4.342848 4.732192 3.868516 3.985387 16 C 3.947431 2.901557 3.067215 3.182920 3.555627 17 H 4.892511 2.890426 2.666474 3.351939 3.515735 18 H 4.356950 3.909808 4.046107 4.232560 4.615177 19 C 4.179308 1.482224 2.190573 2.345313 3.241801 20 C 3.331504 2.344718 3.251788 1.492555 2.182166 21 O 3.725052 2.314803 3.209966 2.319812 3.198282 22 O 4.986066 2.435710 2.827833 3.515652 4.376994 23 O 3.517239 3.514458 4.386872 2.442901 2.819705 11 12 13 14 15 11 H 0.000000 12 H 4.813044 0.000000 13 C 2.210756 3.522591 0.000000 14 H 2.517086 4.192064 1.081368 0.000000 15 H 2.548875 4.176853 1.084053 1.746677 0.000000 16 C 3.521510 2.211326 1.561631 2.191680 2.176526 17 H 4.181790 2.511122 2.192705 2.329164 2.898314 18 H 4.187470 2.552271 2.177981 2.886253 2.282501 19 C 4.570473 3.050745 4.510513 4.847789 5.477687 20 C 3.043168 4.449294 4.014902 4.193873 4.900031 21 O 4.158849 4.103953 4.775958 5.104125 5.680453 22 O 5.682832 3.205471 5.450712 5.846017 6.379950 23 O 3.092997 5.535806 4.624465 4.751518 5.376100 16 17 18 19 20 16 C 0.000000 17 H 1.080626 0.000000 18 H 1.084955 1.745986 0.000000 19 C 4.069410 4.206103 4.956392 0.000000 20 C 4.417210 4.741784 5.390820 2.298625 0.000000 21 O 4.757811 5.059861 5.668866 1.392080 1.388682 22 O 4.747485 4.826590 5.507383 1.192192 3.422230 23 O 5.310284 5.706026 6.242646 3.423958 1.191869 21 22 23 21 O 0.000000 22 O 2.260637 0.000000 23 O 2.259915 4.479500 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 0.997951 -0.658094 1.481885 2 6 0 1.251082 -1.373827 0.287190 3 6 0 1.356027 1.301301 0.174211 4 6 0 1.063989 0.690166 1.429818 5 1 0 0.634308 -1.167294 2.351992 6 1 0 0.768265 1.293529 2.265351 7 6 0 -0.468330 -0.759742 -1.010508 8 1 0 -0.333687 -1.320525 -1.912974 9 6 0 -0.340864 0.664587 -1.016540 10 1 0 -0.150676 1.179161 -1.938047 11 1 0 1.316242 2.374477 0.138586 12 1 0 1.059048 -2.429596 0.280465 13 6 0 2.485576 0.661077 -0.625850 14 1 0 2.462381 1.018995 -1.646003 15 1 0 3.424863 0.980488 -0.188943 16 6 0 2.398519 -0.897586 -0.584824 17 1 0 2.312143 -1.304443 -1.582200 18 1 0 3.306710 -1.298571 -0.147185 19 6 0 -1.645333 -1.092654 -0.173357 20 6 0 -1.470274 1.199138 -0.200201 21 8 0 -2.166625 0.107531 0.301721 22 8 0 -2.129196 -2.144675 0.110281 23 8 0 -1.775386 2.320591 0.063999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2399655 0.8164179 0.6293740 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 809.6591735359 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= 3.59D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.001786 0.006610 -0.003816 Ang= -0.90 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) = -605.597827032 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476797 -0.008526121 -0.005229670 2 6 -0.028472499 -0.004721446 -0.017936851 3 6 -0.021858078 -0.012539567 -0.011928818 4 6 -0.001652442 0.010149341 -0.006138029 5 1 -0.001702473 -0.000239483 -0.000869893 6 1 -0.002485704 -0.000006056 -0.001159387 7 6 0.029290300 0.010621738 0.022044750 8 1 0.007872710 -0.004993743 0.005561195 9 6 0.015977872 0.007541593 0.012567015 10 1 0.006433887 0.003933455 0.004162200 11 1 -0.003678965 -0.000561182 -0.003574683 12 1 0.001800229 -0.000704084 0.001018796 13 6 -0.005167018 -0.002087762 -0.004810842 14 1 0.000888513 -0.000098186 -0.000234975 15 1 -0.000636654 0.000434088 0.000477588 16 6 -0.003249762 0.002244992 -0.003107860 17 1 0.000023788 -0.000537066 0.000069219 18 1 0.000268771 0.000474725 -0.000474761 19 6 0.002521597 -0.002885396 0.004175852 20 6 0.004400990 0.002422998 0.005681866 21 8 0.002319958 0.000104309 0.003016948 22 8 -0.000815638 -0.000223168 -0.001261761 23 8 -0.001602585 0.000196025 -0.002047899 ------------------------------------------------------------------- Cartesian Forces: Max 0.029290300 RMS 0.008104742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043904576 RMS 0.005329805 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04914 0.00076 0.00277 0.00750 0.00908 Eigenvalues --- 0.01300 0.01749 0.01820 0.01991 0.02245 Eigenvalues --- 0.02722 0.02948 0.03493 0.03737 0.04090 Eigenvalues --- 0.04280 0.04416 0.04576 0.04649 0.04783 Eigenvalues --- 0.04990 0.05110 0.05570 0.05654 0.07097 Eigenvalues --- 0.07283 0.07946 0.08224 0.08537 0.09431 Eigenvalues --- 0.10116 0.11835 0.12800 0.12908 0.13319 Eigenvalues --- 0.17402 0.17632 0.18566 0.20638 0.23186 Eigenvalues --- 0.23873 0.24991 0.25646 0.25845 0.26763 Eigenvalues --- 0.26909 0.30450 0.33575 0.36714 0.37066 Eigenvalues --- 0.37826 0.37836 0.38063 0.38122 0.38183 Eigenvalues --- 0.38360 0.38466 0.40273 0.40392 0.40637 Eigenvalues --- 0.61919 1.03479 1.04772 Eigenvectors required to have negative eigenvalues: R4 R8 D6 D34 D60 1 0.58222 0.57204 -0.13912 0.13645 -0.12302 D58 D73 D72 D3 R13 1 0.11778 0.11751 0.11605 -0.11397 -0.11332 RFO step: Lambda0=2.290355514D-02 Lambda=-3.11652112D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.05462131 RMS(Int)= 0.00240791 Iteration 2 RMS(Cart)= 0.00236389 RMS(Int)= 0.00140372 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00140372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67491 -0.00481 0.00000 -0.06456 -0.06372 2.61119 R2 2.55279 0.00909 0.00000 0.04275 0.04401 2.59680 R3 2.02528 0.00003 0.00000 0.00059 0.00059 2.02586 R4 4.23294 -0.04263 0.00000 0.07829 0.07846 4.31140 R5 2.02789 0.00048 0.00000 0.00055 0.00055 2.02844 R6 2.86829 0.00052 0.00000 -0.00246 -0.00210 2.86619 R7 2.69597 -0.00543 0.00000 -0.07278 -0.07241 2.62356 R8 4.09802 -0.04390 0.00000 0.07479 0.07390 4.17192 R9 2.03052 -0.00009 0.00000 -0.00114 -0.00114 2.02938 R10 2.88198 -0.00023 0.00000 -0.00874 -0.00913 2.87285 R11 2.02616 -0.00001 0.00000 0.00047 0.00047 2.02664 R12 2.02391 -0.00057 0.00000 -0.00577 -0.00577 2.01813 R13 2.70237 -0.00178 0.00000 -0.08388 -0.08378 2.61860 R14 2.80100 0.00090 0.00000 -0.00791 -0.00773 2.79327 R15 2.02662 -0.00030 0.00000 -0.00649 -0.00649 2.02013 R16 2.82052 -0.00034 0.00000 -0.01100 -0.01035 2.81017 R17 2.04349 0.00019 0.00000 0.00003 0.00003 2.04352 R18 2.04856 -0.00015 0.00000 0.00061 0.00061 2.04917 R19 2.95105 0.00117 0.00000 0.00109 0.00106 2.95211 R20 2.04209 0.00013 0.00000 0.00025 0.00025 2.04233 R21 2.05027 -0.00013 0.00000 0.00042 0.00042 2.05069 R22 2.63065 0.00088 0.00000 0.00478 0.00353 2.63418 R23 2.25292 0.00024 0.00000 0.00025 0.00025 2.25317 R24 2.62423 0.00049 0.00000 0.00426 0.00328 2.62751 R25 2.25231 0.00026 0.00000 0.00025 0.00025 2.25256 A1 2.05261 -0.00074 0.00000 0.01484 0.01440 2.06700 A2 2.10095 -0.00006 0.00000 -0.00208 -0.00249 2.09845 A3 2.12008 0.00067 0.00000 -0.01928 -0.01944 2.10064 A4 1.78552 -0.00463 0.00000 -0.05654 -0.05514 1.73038 A5 2.06094 -0.00056 0.00000 0.01787 0.01627 2.07721 A6 2.05040 0.00284 0.00000 0.03943 0.03451 2.08491 A7 1.69988 0.00549 0.00000 -0.00151 -0.00180 1.69808 A8 1.73294 -0.00458 0.00000 -0.06492 -0.06326 1.66968 A9 2.02681 -0.00018 0.00000 0.01138 0.00907 2.03588 A10 1.76941 -0.00191 0.00000 -0.03950 -0.03828 1.73113 A11 2.03694 0.00006 0.00000 0.02329 0.02087 2.05780 A12 2.01916 0.00249 0.00000 0.04611 0.04223 2.06139 A13 1.81942 -0.00078 0.00000 -0.03824 -0.03816 1.78126 A14 1.73984 -0.00229 0.00000 -0.05078 -0.04928 1.69056 A15 2.01452 0.00081 0.00000 0.01668 0.01336 2.02789 A16 2.06175 -0.00015 0.00000 0.01579 0.01495 2.07670 A17 2.11545 0.00048 0.00000 -0.01786 -0.01785 2.09761 A18 2.09583 -0.00046 0.00000 -0.00406 -0.00407 2.09176 A19 1.82154 -0.00555 0.00000 -0.09728 -0.09637 1.72517 A20 1.77938 0.00774 0.00000 0.03705 0.03704 1.81643 A21 1.79339 -0.00488 0.00000 -0.08124 -0.08140 1.71198 A22 2.10221 0.00042 0.00000 0.05268 0.05108 2.15329 A23 2.04670 0.00245 0.00000 0.03861 0.02893 2.07563 A24 1.87221 -0.00068 0.00000 0.01503 0.01530 1.88750 A25 1.93892 -0.00076 0.00000 -0.01529 -0.01633 1.92260 A26 1.76417 -0.00155 0.00000 -0.07177 -0.06893 1.69523 A27 1.75853 -0.00364 0.00000 -0.06124 -0.06089 1.69764 A28 2.09132 0.00125 0.00000 0.05638 0.05296 2.14427 A29 1.86185 0.00193 0.00000 0.01624 0.01494 1.87679 A30 2.01785 0.00141 0.00000 0.04491 0.03830 2.05615 A31 1.91779 0.00009 0.00000 0.00653 0.00681 1.92460 A32 1.88244 -0.00056 0.00000 -0.01002 -0.00980 1.87264 A33 1.94328 0.00064 0.00000 0.01086 0.00989 1.95317 A34 1.87683 0.00002 0.00000 -0.00372 -0.00383 1.87300 A35 1.93258 -0.00030 0.00000 0.00315 0.00342 1.93600 A36 1.90901 0.00009 0.00000 -0.00777 -0.00760 1.90141 A37 1.95024 -0.00030 0.00000 0.00944 0.00929 1.95953 A38 1.93018 0.00022 0.00000 -0.00003 -0.00012 1.93005 A39 1.85991 0.00014 0.00000 -0.00039 -0.00024 1.85966 A40 1.93478 -0.00020 0.00000 0.00336 0.00356 1.93833 A41 1.91008 0.00034 0.00000 -0.00871 -0.00886 1.90123 A42 1.87555 -0.00018 0.00000 -0.00457 -0.00459 1.87095 A43 1.87179 -0.00034 0.00000 -0.01204 -0.01161 1.86018 A44 2.28478 0.00004 0.00000 0.00817 0.00796 2.29274 A45 2.12658 0.00031 0.00000 0.00381 0.00357 2.13015 A46 1.87088 -0.00131 0.00000 -0.01154 -0.01040 1.86048 A47 2.28093 0.00085 0.00000 0.00825 0.00770 2.28863 A48 2.13075 0.00045 0.00000 0.00318 0.00258 2.13333 A49 1.94614 0.00039 0.00000 -0.00870 -0.00936 1.93678 D1 -1.14558 0.00392 0.00000 0.00528 0.00476 -1.14082 D2 -2.98531 0.00042 0.00000 0.03511 0.03513 -2.95018 D3 0.72955 -0.00328 0.00000 -0.09142 -0.09236 0.63720 D4 1.85013 0.00295 0.00000 -0.04578 -0.04617 1.80396 D5 0.01041 -0.00056 0.00000 -0.01595 -0.01581 -0.00540 D6 -2.55792 -0.00425 0.00000 -0.14249 -0.14329 -2.70121 D7 0.02193 0.00019 0.00000 -0.00407 -0.00430 0.01762 D8 3.01100 -0.00081 0.00000 -0.05013 -0.04979 2.96121 D9 -2.97209 0.00124 0.00000 0.04603 0.04519 -2.92690 D10 0.01698 0.00024 0.00000 -0.00004 -0.00030 0.01668 D11 -3.09740 0.00146 0.00000 0.02834 0.02604 -3.07136 D12 0.98527 -0.00017 0.00000 -0.00478 -0.00405 0.98121 D13 -0.95276 -0.00041 0.00000 -0.00740 -0.00503 -0.95778 D14 -0.98657 0.00138 0.00000 0.03086 0.02805 -0.95852 D15 3.09610 -0.00025 0.00000 -0.00226 -0.00204 3.09406 D16 1.15808 -0.00049 0.00000 -0.00488 -0.00301 1.15506 D17 1.07488 0.00152 0.00000 0.02708 0.02337 1.09826 D18 -1.12563 -0.00011 0.00000 -0.00604 -0.00672 -1.13235 D19 -3.06366 -0.00036 0.00000 -0.00865 -0.00769 -3.07135 D20 -0.67482 0.00276 0.00000 0.08833 0.08903 -0.58579 D21 -2.83907 0.00307 0.00000 0.07718 0.07770 -2.76137 D22 1.41085 0.00309 0.00000 0.08285 0.08336 1.49421 D23 1.23063 -0.00449 0.00000 -0.00394 -0.00385 1.22678 D24 -0.93362 -0.00417 0.00000 -0.01510 -0.01518 -0.94880 D25 -2.96688 -0.00416 0.00000 -0.00943 -0.00952 -2.97641 D26 3.02889 -0.00071 0.00000 -0.03762 -0.03760 2.99129 D27 0.86465 -0.00039 0.00000 -0.04877 -0.04893 0.81572 D28 -1.16862 -0.00038 0.00000 -0.04310 -0.04328 -1.21189 D29 1.08567 0.00026 0.00000 0.02976 0.02988 1.11555 D30 -1.90517 0.00116 0.00000 0.07657 0.07646 -1.82871 D31 3.04869 -0.00185 0.00000 -0.03091 -0.03121 3.01748 D32 0.05784 -0.00095 0.00000 0.01590 0.01537 0.07322 D33 -0.77648 0.00312 0.00000 0.09480 0.09574 -0.68075 D34 2.51586 0.00402 0.00000 0.14160 0.14232 2.65818 D35 -0.96659 -0.00129 0.00000 -0.00817 -0.00796 -0.97456 D36 3.07872 -0.00138 0.00000 -0.02141 -0.02034 3.05837 D37 1.00087 -0.00119 0.00000 -0.02587 -0.02528 0.97558 D38 -3.08904 -0.00024 0.00000 -0.00220 -0.00235 -3.09139 D39 0.95627 -0.00033 0.00000 -0.01544 -0.01473 0.94153 D40 -1.12158 -0.00014 0.00000 -0.01990 -0.01967 -1.14126 D41 1.10820 0.00003 0.00000 0.01240 0.01184 1.12004 D42 -1.12968 -0.00005 0.00000 -0.00084 -0.00054 -1.13021 D43 3.07566 0.00014 0.00000 -0.00530 -0.00548 3.07018 D44 2.88763 -0.00243 0.00000 -0.07249 -0.07328 2.81435 D45 -1.35455 -0.00268 0.00000 -0.07908 -0.07976 -1.43431 D46 0.73999 -0.00255 0.00000 -0.08853 -0.08948 0.65050 D47 1.00771 0.00024 0.00000 -0.01367 -0.01331 0.99440 D48 3.04872 -0.00001 0.00000 -0.02025 -0.01979 3.02893 D49 -1.13993 0.00012 0.00000 -0.02970 -0.02951 -1.16944 D50 -0.92870 0.00217 0.00000 0.05399 0.05423 -0.87447 D51 1.11232 0.00192 0.00000 0.04740 0.04774 1.16006 D52 -3.07634 0.00205 0.00000 0.03795 0.03802 -3.03831 D53 0.00140 0.00036 0.00000 0.00145 0.00154 0.00294 D54 2.04852 -0.00148 0.00000 -0.06823 -0.06929 1.97924 D55 -1.89973 0.00393 0.00000 0.07119 0.07166 -1.82807 D56 -2.00131 0.00140 0.00000 0.07033 0.07058 -1.93073 D57 0.04581 -0.00044 0.00000 0.00066 -0.00024 0.04557 D58 2.38074 0.00497 0.00000 0.14007 0.14071 2.52145 D59 1.87910 -0.00216 0.00000 -0.06814 -0.06832 1.81077 D60 -2.35697 -0.00400 0.00000 -0.13782 -0.13915 -2.49611 D61 -0.02203 0.00142 0.00000 0.00160 0.00180 -0.02024 D62 1.85440 0.00470 0.00000 0.00187 0.00130 1.85570 D63 -1.27798 0.00460 0.00000 0.00903 0.00896 -1.26901 D64 -2.44335 -0.00414 0.00000 -0.15244 -0.15448 -2.59783 D65 0.70746 -0.00424 0.00000 -0.14527 -0.14682 0.56065 D66 -0.01345 -0.00165 0.00000 -0.01178 -0.01164 -0.02509 D67 3.13736 -0.00174 0.00000 -0.00462 -0.00397 3.13339 D68 -1.97550 0.00096 0.00000 0.04605 0.04674 -1.92876 D69 1.12778 0.00085 0.00000 0.04275 0.04320 1.17098 D70 0.05011 -0.00073 0.00000 0.00888 0.00846 0.05857 D71 -3.12980 -0.00084 0.00000 0.00557 0.00492 -3.12488 D72 2.42380 0.00432 0.00000 0.14831 0.14956 2.57336 D73 -0.75611 0.00421 0.00000 0.14501 0.14602 -0.61009 D74 -0.04284 -0.00010 0.00000 0.00240 0.00256 -0.04028 D75 2.11882 -0.00018 0.00000 0.01169 0.01190 2.13072 D76 -2.09866 -0.00031 0.00000 0.00268 0.00290 -2.09576 D77 -2.18199 -0.00045 0.00000 -0.01577 -0.01574 -2.19772 D78 -0.02033 -0.00053 0.00000 -0.00647 -0.00639 -0.02672 D79 2.04538 -0.00066 0.00000 -0.01549 -0.01539 2.02999 D80 2.03591 -0.00035 0.00000 -0.00829 -0.00839 2.02752 D81 -2.08561 -0.00043 0.00000 0.00101 0.00095 -2.08467 D82 -0.01991 -0.00056 0.00000 -0.00801 -0.00805 -0.02796 D83 0.04729 0.00123 0.00000 0.01771 0.01704 0.06433 D84 -3.10250 0.00131 0.00000 0.01137 0.01030 -3.09221 D85 -0.06097 -0.00029 0.00000 -0.01619 -0.01549 -0.07646 D86 3.11491 -0.00020 0.00000 -0.01340 -0.01251 3.10240 Item Value Threshold Converged? Maximum Force 0.043905 0.000450 NO RMS Force 0.005330 0.000300 NO Maximum Displacement 0.271310 0.001800 NO RMS Displacement 0.054800 0.001200 NO Predicted change in Energy=-5.093757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950512 -0.635047 1.515925 2 6 0 1.376229 -1.309041 0.387288 3 6 0 1.288848 1.393549 0.317952 4 6 0 0.916505 0.738327 1.483927 5 1 0 0.487789 -1.169855 2.321617 6 1 0 0.439324 1.284435 2.273998 7 6 0 -0.308956 -0.730491 -1.037720 8 1 0 -0.014994 -1.311556 -1.884162 9 6 0 -0.300788 0.655122 -1.024305 10 1 0 -0.036768 1.241866 -1.878004 11 1 0 1.145806 2.456863 0.271395 12 1 0 1.240780 -2.372522 0.333854 13 6 0 2.464467 0.839536 -0.470810 14 1 0 2.445831 1.215301 -1.484638 15 1 0 3.369766 1.212686 -0.004908 16 6 0 2.492724 -0.722319 -0.455119 17 1 0 2.461178 -1.121391 -1.459002 18 1 0 3.424271 -1.053129 -0.007463 19 6 0 -1.445901 -1.192147 -0.213642 20 6 0 -1.459874 1.102044 -0.206880 21 8 0 -2.060492 -0.048092 0.292824 22 8 0 -1.836268 -2.288169 0.047096 23 8 0 -1.852986 2.194016 0.065023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381783 0.000000 3 C 2.380087 2.704891 0.000000 4 C 1.374167 2.367631 1.388328 0.000000 5 H 1.072041 2.133150 3.350733 2.127600 0.000000 6 H 2.126122 3.341194 2.135349 1.072449 2.455230 7 C 2.848943 2.281494 2.983684 3.165104 3.480373 8 H 3.598675 2.663643 3.723829 4.051387 4.238096 9 C 3.111761 2.943283 2.207684 2.789257 3.891991 10 H 4.002034 3.692591 2.569530 3.530561 4.871178 11 H 3.338697 3.774726 1.073901 2.115698 4.217757 12 H 2.121407 1.073403 3.766411 3.332447 2.442255 13 C 2.900616 2.556751 1.520249 2.495481 3.967689 14 H 3.829249 3.319708 2.149352 3.373236 4.900049 15 H 3.402916 3.238381 2.113568 2.908631 4.403977 16 C 2.504207 1.516724 2.554184 2.894452 3.454029 17 H 3.371770 2.149678 3.294973 3.808595 4.264938 18 H 2.935131 2.101380 3.263765 3.423807 3.749823 19 C 3.007417 2.887767 3.800956 3.491337 3.188604 20 C 3.434458 3.769594 2.813520 2.939098 3.917679 21 O 3.302519 3.661962 3.646510 3.301468 3.445009 22 O 3.557585 3.375583 4.836813 4.336118 3.438795 23 O 4.238905 4.775258 3.252052 3.435463 4.678362 6 7 8 9 10 6 H 0.000000 7 C 3.948079 0.000000 8 H 4.922994 1.067949 0.000000 9 C 3.438401 1.385702 2.165377 0.000000 10 H 4.179426 2.161100 2.553523 1.069007 0.000000 11 H 2.425721 3.740232 4.493870 2.649102 2.737630 12 H 4.216613 2.641811 2.760835 3.658915 4.425861 13 C 3.439929 3.237012 3.573862 2.826128 2.897971 14 H 4.261244 3.402160 3.549688 2.840708 2.513710 15 H 3.712957 4.286680 4.621687 3.850066 3.887648 16 C 3.961261 2.861626 2.945847 3.166232 3.504419 17 H 4.879670 2.829120 2.519593 3.312614 3.464142 18 H 4.424837 3.886195 3.926491 4.222340 4.554637 19 C 3.984455 1.478132 2.202815 2.319669 3.268054 20 C 3.129692 2.317993 3.275122 1.487079 2.199418 21 O 3.456842 2.303018 3.243405 2.307791 3.236038 22 O 4.785490 2.436364 2.828528 3.488347 4.405152 23 O 3.310830 3.486088 4.412095 2.442161 2.824994 11 12 13 14 15 11 H 0.000000 12 H 4.830722 0.000000 13 C 2.214832 3.530186 0.000000 14 H 2.513005 4.198992 1.081385 0.000000 15 H 2.563263 4.183426 1.084376 1.744495 0.000000 16 C 3.528343 2.216531 1.562189 2.194648 2.171667 17 H 4.186690 2.503804 2.195853 2.336883 2.896176 18 H 4.193949 2.573894 2.172118 2.878397 2.266472 19 C 4.501942 2.985179 4.414164 4.749402 5.386783 20 C 2.975542 4.433794 3.941956 4.110964 4.835127 21 O 4.068858 4.037704 4.673999 5.006244 5.582643 22 O 5.608779 3.091532 5.342947 5.740809 6.273872 23 O 3.017356 5.522403 4.556549 4.673239 5.314606 16 17 18 19 20 16 C 0.000000 17 H 1.080757 0.000000 18 H 1.085178 1.743323 0.000000 19 C 3.973892 4.101365 4.876517 0.000000 20 C 4.360384 4.678260 5.342229 2.294243 0.000000 21 O 4.663236 4.966524 5.584165 1.393948 1.390416 22 O 4.630796 4.700823 5.403848 1.192324 3.420485 23 O 5.259349 5.650362 6.196665 3.421910 1.192003 21 22 23 21 O 0.000000 22 O 2.264643 0.000000 23 O 2.263183 4.482252 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 0.903653 -0.673386 1.459343 2 6 0 1.261801 -1.377041 0.325357 3 6 0 1.317884 1.325792 0.236023 4 6 0 0.942620 0.699573 1.416904 5 1 0 0.434876 -1.176954 2.281498 6 1 0 0.517055 1.275996 2.214888 7 6 0 -0.427874 -0.718198 -1.058891 8 1 0 -0.188601 -1.320032 -1.908043 9 6 0 -0.344921 0.665017 -1.057162 10 1 0 -0.072998 1.230831 -1.922430 11 1 0 1.230961 2.394930 0.184507 12 1 0 1.068019 -2.432011 0.284358 13 6 0 2.440232 0.703822 -0.579234 14 1 0 2.414338 1.073119 -1.595277 15 1 0 3.376564 1.030782 -0.140770 16 6 0 2.384960 -0.857141 -0.551382 17 1 0 2.304823 -1.260772 -1.550730 18 1 0 3.309181 -1.234640 -0.126034 19 6 0 -1.565223 -1.112240 -0.200962 20 6 0 -1.455742 1.179358 -0.212808 21 8 0 -2.103514 0.066720 0.312250 22 8 0 -2.006695 -2.183814 0.079164 23 8 0 -1.782111 2.292770 0.060449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2377320 0.8537989 0.6502187 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 816.8706107560 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= 3.20D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.004465 0.009431 -0.009308 Ang= -1.60 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) = -605.603719754 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0021 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 -0.000239473 -0.007444815 -0.000814474 2 6 -0.011780223 -0.003515985 -0.009632306 3 6 -0.005349976 -0.003668813 -0.003780310 4 6 -0.001458817 0.008562577 -0.000238818 5 1 -0.001468156 0.000000248 -0.000765837 6 1 -0.002136748 -0.000335352 -0.001050552 7 6 0.009897165 0.002038822 0.005563638 8 1 0.007348192 -0.003816092 0.005120832 9 6 0.000267648 0.006053443 0.000313337 10 1 0.006798417 0.003453902 0.004313001 11 1 -0.002614936 -0.000264259 -0.002913017 12 1 0.001237628 -0.000425115 0.000550167 13 6 -0.003743739 -0.002153572 -0.003533328 14 1 0.000708976 -0.000117824 -0.000302980 15 1 -0.000393177 0.000484354 0.000099261 16 6 -0.001838064 0.001298181 -0.001736714 17 1 0.000179747 -0.000258396 -0.000112591 18 1 0.000157778 0.000079247 -0.000561750 19 6 0.001428554 -0.002384571 0.005315248 20 6 0.003012534 0.002257153 0.006580620 21 8 0.002173742 0.000049023 0.002369580 22 8 -0.000703227 0.000302738 -0.001945793 23 8 -0.001483844 -0.000194894 -0.002837215 ------------------------------------------------------------------- Cartesian Forces: Max 0.011780223 RMS 0.003726954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019426163 RMS 0.002641723 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05798 0.00075 0.00277 0.00730 0.00920 Eigenvalues --- 0.01300 0.01754 0.01816 0.02073 0.02246 Eigenvalues --- 0.02715 0.02928 0.03460 0.03703 0.04024 Eigenvalues --- 0.04242 0.04372 0.04547 0.04610 0.04744 Eigenvalues --- 0.05016 0.05110 0.05525 0.05622 0.07031 Eigenvalues --- 0.07234 0.07872 0.08216 0.08505 0.09384 Eigenvalues --- 0.09947 0.11820 0.12696 0.12725 0.13140 Eigenvalues --- 0.17338 0.17532 0.18362 0.20581 0.23158 Eigenvalues --- 0.23781 0.24938 0.25578 0.25816 0.26612 Eigenvalues --- 0.26862 0.30405 0.33552 0.36713 0.37065 Eigenvalues --- 0.37824 0.37832 0.38062 0.38103 0.38179 Eigenvalues --- 0.38359 0.38465 0.40254 0.40391 0.40560 Eigenvalues --- 0.61625 1.03479 1.04768 Eigenvectors required to have negative eigenvalues: R8 R4 D34 D6 D60 1 0.57046 0.56426 0.13959 -0.13865 -0.13708 D73 D58 D72 D65 D3 1 0.13201 0.13162 0.12610 -0.12242 -0.12011 RFO step: Lambda0=3.648413345D-03 Lambda=-1.27314723D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05365888 RMS(Int)= 0.00192882 Iteration 2 RMS(Cart)= 0.00168501 RMS(Int)= 0.00118418 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00118417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61119 -0.00020 0.00000 -0.02230 -0.02228 2.58891 R2 2.59680 0.00822 0.00000 0.04023 0.04050 2.63730 R3 2.02586 0.00006 0.00000 0.00047 0.00047 2.02633 R4 4.31140 -0.01943 0.00000 -0.08457 -0.08424 4.22716 R5 2.02844 0.00024 0.00000 0.00283 0.00283 2.03126 R6 2.86619 0.00090 0.00000 0.00330 0.00322 2.86942 R7 2.62356 -0.00030 0.00000 -0.03265 -0.03241 2.59115 R8 4.17192 -0.01902 0.00000 0.04268 0.04233 4.21424 R9 2.02938 0.00021 0.00000 0.00002 0.00002 2.02940 R10 2.87285 0.00076 0.00000 -0.00392 -0.00402 2.86884 R11 2.02664 0.00001 0.00000 -0.00014 -0.00014 2.02650 R12 2.01813 0.00004 0.00000 -0.00423 -0.00423 2.01391 R13 2.61860 0.00305 0.00000 -0.02605 -0.02510 2.59350 R14 2.79327 0.00147 0.00000 0.00270 0.00269 2.79595 R15 2.02013 0.00013 0.00000 -0.00583 -0.00583 2.01430 R16 2.81017 0.00071 0.00000 -0.00620 -0.00557 2.80461 R17 2.04352 0.00023 0.00000 0.00092 0.00092 2.04444 R18 2.04917 -0.00012 0.00000 0.00066 0.00066 2.04984 R19 2.95211 0.00137 0.00000 -0.00156 -0.00178 2.95033 R20 2.04233 0.00019 0.00000 0.00177 0.00177 2.04411 R21 2.05069 -0.00012 0.00000 -0.00064 -0.00064 2.05005 R22 2.63418 0.00124 0.00000 -0.00216 -0.00317 2.63101 R23 2.25317 -0.00047 0.00000 -0.00127 -0.00127 2.25190 R24 2.62751 0.00108 0.00000 0.00373 0.00309 2.63060 R25 2.25256 -0.00034 0.00000 -0.00116 -0.00116 2.25140 A1 2.06700 -0.00029 0.00000 0.00883 0.00836 2.07537 A2 2.09845 -0.00008 0.00000 -0.00223 -0.00221 2.09624 A3 2.10064 0.00024 0.00000 -0.01196 -0.01192 2.08872 A4 1.73038 -0.00186 0.00000 -0.02400 -0.02351 1.70688 A5 2.07721 -0.00047 0.00000 0.00237 0.00247 2.07968 A6 2.08491 0.00120 0.00000 0.01807 0.01676 2.10167 A7 1.69808 0.00275 0.00000 0.01566 0.01551 1.71359 A8 1.66968 -0.00279 0.00000 -0.03790 -0.03753 1.63215 A9 2.03588 0.00012 0.00000 -0.00025 -0.00039 2.03549 A10 1.73113 -0.00047 0.00000 -0.02428 -0.02382 1.70731 A11 2.05780 -0.00016 0.00000 0.01912 0.01728 2.07509 A12 2.06139 0.00124 0.00000 0.03196 0.03019 2.09158 A13 1.78126 -0.00085 0.00000 -0.03531 -0.03504 1.74622 A14 1.69056 -0.00197 0.00000 -0.04624 -0.04566 1.64490 A15 2.02789 0.00071 0.00000 0.00646 0.00366 2.03154 A16 2.07670 -0.00089 0.00000 0.00057 0.00024 2.07694 A17 2.09761 0.00046 0.00000 -0.00841 -0.00857 2.08903 A18 2.09176 0.00028 0.00000 0.00149 0.00135 2.09311 A19 1.72517 -0.00434 0.00000 -0.11220 -0.11193 1.61323 A20 1.81643 0.00415 0.00000 0.05343 0.05365 1.87007 A21 1.71198 -0.00248 0.00000 -0.07157 -0.07156 1.64042 A22 2.15329 0.00095 0.00000 0.05198 0.05121 2.20450 A23 2.07563 0.00148 0.00000 0.02268 0.01316 2.08879 A24 1.88750 -0.00072 0.00000 0.00505 0.00558 1.89308 A25 1.92260 -0.00089 0.00000 -0.03683 -0.03691 1.88569 A26 1.69523 -0.00180 0.00000 -0.06881 -0.06625 1.62898 A27 1.69764 -0.00167 0.00000 -0.03694 -0.03728 1.66036 A28 2.14427 0.00114 0.00000 0.05150 0.04685 2.19112 A29 1.87679 0.00073 0.00000 0.00512 0.00340 1.88020 A30 2.05615 0.00103 0.00000 0.03947 0.03439 2.09054 A31 1.92460 0.00011 0.00000 0.00644 0.00638 1.93098 A32 1.87264 -0.00070 0.00000 -0.01018 -0.01000 1.86264 A33 1.95317 0.00100 0.00000 0.00972 0.00941 1.96258 A34 1.87300 0.00001 0.00000 -0.00561 -0.00563 1.86736 A35 1.93600 -0.00046 0.00000 0.00141 0.00146 1.93746 A36 1.90141 -0.00002 0.00000 -0.00298 -0.00295 1.89847 A37 1.95953 0.00024 0.00000 0.00457 0.00431 1.96384 A38 1.93005 -0.00002 0.00000 -0.00092 -0.00076 1.92929 A39 1.85966 0.00010 0.00000 0.00566 0.00565 1.86532 A40 1.93833 -0.00020 0.00000 0.00079 0.00084 1.93917 A41 1.90123 0.00003 0.00000 -0.00410 -0.00403 1.89719 A42 1.87095 -0.00016 0.00000 -0.00643 -0.00647 1.86448 A43 1.86018 -0.00038 0.00000 -0.00678 -0.00663 1.85355 A44 2.29274 -0.00031 0.00000 -0.00080 -0.00088 2.29186 A45 2.13015 0.00069 0.00000 0.00754 0.00746 2.13761 A46 1.86048 -0.00085 0.00000 -0.00466 -0.00354 1.85694 A47 2.28863 0.00006 0.00000 0.00214 0.00155 2.29017 A48 2.13333 0.00080 0.00000 0.00296 0.00236 2.13569 A49 1.93678 0.00122 0.00000 -0.00088 -0.00137 1.93541 D1 -1.14082 0.00197 0.00000 0.00039 0.00048 -1.14034 D2 -2.95018 0.00000 0.00000 -0.00420 -0.00422 -2.95440 D3 0.63720 -0.00212 0.00000 -0.05398 -0.05400 0.58320 D4 1.80396 0.00128 0.00000 -0.03147 -0.03144 1.77251 D5 -0.00540 -0.00069 0.00000 -0.03607 -0.03614 -0.04154 D6 -2.70121 -0.00281 0.00000 -0.08585 -0.08592 -2.78713 D7 0.01762 0.00001 0.00000 -0.00634 -0.00626 0.01136 D8 2.96121 -0.00078 0.00000 -0.04245 -0.04243 2.91877 D9 -2.92690 0.00074 0.00000 0.02443 0.02440 -2.90250 D10 0.01668 -0.00005 0.00000 -0.01168 -0.01177 0.00491 D11 -3.07136 0.00089 0.00000 0.02659 0.02379 -3.04758 D12 0.98121 0.00011 0.00000 -0.00251 -0.00226 0.97895 D13 -0.95778 0.00064 0.00000 0.00198 0.00431 -0.95347 D14 -0.95852 0.00067 0.00000 0.02729 0.02448 -0.93403 D15 3.09406 -0.00011 0.00000 -0.00180 -0.00157 3.09249 D16 1.15506 0.00042 0.00000 0.00269 0.00501 1.16007 D17 1.09826 0.00073 0.00000 0.02239 0.01925 1.11751 D18 -1.13235 -0.00005 0.00000 -0.00671 -0.00680 -1.13915 D19 -3.07135 0.00049 0.00000 -0.00222 -0.00022 -3.07157 D20 -0.58579 0.00154 0.00000 0.04471 0.04475 -0.54104 D21 -2.76137 0.00163 0.00000 0.04100 0.04102 -2.72035 D22 1.49421 0.00177 0.00000 0.04590 0.04590 1.54011 D23 1.22678 -0.00204 0.00000 -0.00206 -0.00212 1.22466 D24 -0.94880 -0.00195 0.00000 -0.00577 -0.00585 -0.95464 D25 -2.97641 -0.00181 0.00000 -0.00087 -0.00097 -2.97737 D26 2.99129 -0.00038 0.00000 -0.00443 -0.00439 2.98690 D27 0.81572 -0.00029 0.00000 -0.00814 -0.00812 0.80760 D28 -1.21189 -0.00014 0.00000 -0.00323 -0.00324 -1.21513 D29 1.11555 0.00011 0.00000 0.00908 0.00866 1.12421 D30 -1.82871 0.00087 0.00000 0.04621 0.04607 -1.78264 D31 3.01748 -0.00124 0.00000 -0.04098 -0.04177 2.97570 D32 0.07322 -0.00048 0.00000 -0.00384 -0.00437 0.06885 D33 -0.68075 0.00233 0.00000 0.06816 0.06846 -0.61229 D34 2.65818 0.00309 0.00000 0.10529 0.10586 2.76404 D35 -0.97456 -0.00103 0.00000 -0.00851 -0.00863 -0.98318 D36 3.05837 -0.00091 0.00000 -0.01195 -0.01249 3.04588 D37 0.97558 -0.00122 0.00000 -0.02978 -0.02957 0.94601 D38 -3.09139 -0.00043 0.00000 -0.00927 -0.00906 -3.10045 D39 0.94153 -0.00030 0.00000 -0.01271 -0.01292 0.92862 D40 -1.14126 -0.00062 0.00000 -0.03054 -0.03000 -1.17125 D41 1.12004 -0.00035 0.00000 0.00721 0.00719 1.12723 D42 -1.13021 -0.00023 0.00000 0.00377 0.00333 -1.12689 D43 3.07018 -0.00055 0.00000 -0.01406 -0.01375 3.05643 D44 2.81435 -0.00151 0.00000 -0.05327 -0.05382 2.76052 D45 -1.43431 -0.00183 0.00000 -0.06231 -0.06284 -1.49715 D46 0.65050 -0.00171 0.00000 -0.06678 -0.06739 0.58311 D47 0.99440 -0.00014 0.00000 -0.00644 -0.00594 0.98846 D48 3.02893 -0.00046 0.00000 -0.01548 -0.01496 3.01397 D49 -1.16944 -0.00034 0.00000 -0.01995 -0.01950 -1.18895 D50 -0.87447 0.00173 0.00000 0.05783 0.05777 -0.81670 D51 1.16006 0.00140 0.00000 0.04879 0.04875 1.20881 D52 -3.03831 0.00152 0.00000 0.04432 0.04420 -2.99411 D53 0.00294 0.00018 0.00000 0.00152 0.00155 0.00449 D54 1.97924 -0.00229 0.00000 -0.08955 -0.09100 1.88823 D55 -1.82807 0.00214 0.00000 0.05714 0.05746 -1.77062 D56 -1.93073 0.00203 0.00000 0.07824 0.07874 -1.85199 D57 0.04557 -0.00044 0.00000 -0.01282 -0.01382 0.03175 D58 2.52145 0.00399 0.00000 0.13387 0.13464 2.65609 D59 1.81077 -0.00115 0.00000 -0.05462 -0.05472 1.75606 D60 -2.49611 -0.00362 0.00000 -0.14568 -0.14727 -2.64338 D61 -0.02024 0.00081 0.00000 0.00101 0.00119 -0.01905 D62 1.85570 0.00252 0.00000 0.01428 0.01440 1.87009 D63 -1.26901 0.00228 0.00000 0.01709 0.01735 -1.25167 D64 -2.59783 -0.00368 0.00000 -0.15503 -0.15566 -2.75349 D65 0.56065 -0.00391 0.00000 -0.15222 -0.15271 0.40794 D66 -0.02509 -0.00083 0.00000 -0.01697 -0.01709 -0.04218 D67 3.13339 -0.00106 0.00000 -0.01416 -0.01414 3.11925 D68 -1.92876 0.00092 0.00000 0.06855 0.06844 -1.86032 D69 1.17098 0.00124 0.00000 0.08067 0.08058 1.25155 D70 0.05857 -0.00052 0.00000 0.01517 0.01501 0.07358 D71 -3.12488 -0.00020 0.00000 0.02729 0.02714 -3.09774 D72 2.57336 0.00370 0.00000 0.15946 0.15977 2.73313 D73 -0.61009 0.00402 0.00000 0.17159 0.17190 -0.43818 D74 -0.04028 0.00022 0.00000 0.01666 0.01649 -0.02379 D75 2.13072 0.00022 0.00000 0.01946 0.01937 2.15009 D76 -2.09576 -0.00007 0.00000 0.00954 0.00949 -2.08627 D77 -2.19772 -0.00032 0.00000 0.00020 0.00010 -2.19763 D78 -0.02672 -0.00031 0.00000 0.00300 0.00297 -0.02375 D79 2.02999 -0.00060 0.00000 -0.00693 -0.00690 2.02308 D80 2.02752 -0.00005 0.00000 0.00805 0.00792 2.03544 D81 -2.08467 -0.00004 0.00000 0.01085 0.01080 -2.07387 D82 -0.02796 -0.00033 0.00000 0.00093 0.00092 -0.02704 D83 0.06433 0.00056 0.00000 0.02718 0.02709 0.09143 D84 -3.09221 0.00075 0.00000 0.02461 0.02438 -3.06783 D85 -0.07646 -0.00005 0.00000 -0.02654 -0.02648 -0.10294 D86 3.10240 -0.00033 0.00000 -0.03733 -0.03727 3.06512 Item Value Threshold Converged? Maximum Force 0.019426 0.000450 NO RMS Force 0.002642 0.000300 NO Maximum Displacement 0.225516 0.001800 NO RMS Displacement 0.053957 0.001200 NO Predicted change in Energy=-6.001692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895665 -0.653020 1.486237 2 6 0 1.348986 -1.322012 0.379971 3 6 0 1.295547 1.399892 0.342143 4 6 0 0.874776 0.742321 1.469388 5 1 0 0.372631 -1.182497 2.258179 6 1 0 0.339664 1.274806 2.231033 7 6 0 -0.268519 -0.700334 -1.034591 8 1 0 0.103988 -1.330600 -1.809025 9 6 0 -0.292150 0.671849 -1.044377 10 1 0 0.037263 1.291528 -1.846667 11 1 0 1.136293 2.459447 0.269597 12 1 0 1.207209 -2.385629 0.316537 13 6 0 2.435359 0.830562 -0.483320 14 1 0 2.402347 1.213818 -1.494492 15 1 0 3.355240 1.192740 -0.036916 16 6 0 2.454326 -0.730558 -0.476788 17 1 0 2.406837 -1.124895 -1.482922 18 1 0 3.394946 -1.065216 -0.052394 19 6 0 -1.360627 -1.181613 -0.160090 20 6 0 -1.424678 1.110407 -0.191324 21 8 0 -1.965866 -0.044088 0.367301 22 8 0 -1.716930 -2.283886 0.119339 23 8 0 -1.845303 2.196966 0.057427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369991 0.000000 3 C 2.383968 2.722691 0.000000 4 C 1.395599 2.381842 1.371177 0.000000 5 H 1.072289 2.121414 3.345399 2.139921 0.000000 6 H 2.140180 3.344940 2.120675 1.072375 2.457674 7 C 2.777073 2.236916 2.958487 3.107778 3.389083 8 H 3.456099 2.518293 3.674632 3.954630 4.078756 9 C 3.093572 2.949165 2.230081 2.772308 3.845439 10 H 3.953021 3.675477 2.527036 3.463997 4.804480 11 H 3.350458 3.789044 1.073910 2.111022 4.219170 12 H 2.113573 1.074899 3.786638 3.350171 2.431876 13 C 2.907031 2.561064 1.518124 2.501254 3.977822 14 H 3.826215 3.324698 2.152408 3.367546 4.893323 15 H 3.431667 3.243890 2.104503 2.936754 4.450299 16 C 2.507769 1.518430 2.559733 2.907223 3.466662 17 H 3.364850 2.151342 3.307624 3.814425 4.258773 18 H 2.963731 2.106855 3.261885 3.454601 3.806165 19 C 2.842650 2.766475 3.737869 3.369532 2.975267 20 C 3.362720 3.733130 2.787115 2.860235 3.806284 21 O 3.132280 3.552674 3.566864 3.146789 3.215581 22 O 3.369538 3.223813 4.763913 4.206839 3.186528 23 O 4.204382 4.763478 3.252895 3.392412 4.602533 6 7 8 9 10 6 H 0.000000 7 C 3.864630 0.000000 8 H 4.813081 1.065713 0.000000 9 C 3.389845 1.372421 2.179773 0.000000 10 H 4.088932 2.172668 2.623247 1.065920 0.000000 11 H 2.425948 3.695757 4.444184 2.638651 2.655273 12 H 4.220985 2.616016 2.616906 3.667197 4.423767 13 C 3.457890 3.155709 3.444329 2.789136 2.796796 14 H 4.258863 3.317983 3.443174 2.785076 2.392423 15 H 3.774125 4.208410 4.480876 3.819654 3.780732 16 C 3.978137 2.779558 2.767489 3.135607 3.436218 17 H 4.881110 2.745684 2.334903 3.271871 3.403865 18 H 4.474874 3.810358 3.739864 4.194771 4.477466 19 C 3.826546 1.479554 2.210493 2.314936 3.303796 20 C 3.001290 2.307940 3.303376 1.484134 2.215906 21 O 3.244757 2.297160 3.267385 2.303633 3.270788 22 O 4.620943 2.436613 2.818347 3.481465 4.441391 23 O 3.216990 3.474637 4.441520 2.439721 2.826561 11 12 13 14 15 11 H 0.000000 12 H 4.845823 0.000000 13 C 2.215339 3.534404 0.000000 14 H 2.503297 4.202880 1.081870 0.000000 15 H 2.573368 4.188519 1.084726 1.741545 0.000000 16 C 3.531350 2.218992 1.561249 2.195227 2.168919 17 H 4.187256 2.503320 2.196322 2.338746 2.891684 18 H 4.198625 2.581820 2.168059 2.873830 2.258358 19 C 4.435827 2.875867 4.308461 4.656038 5.281300 20 C 2.931029 4.405341 3.881168 4.044139 4.783120 21 O 3.987558 3.943830 4.567204 4.912218 5.477892 22 O 5.537388 2.932546 5.225369 5.639754 6.151280 23 O 3.000637 5.512273 4.525874 4.627911 5.297454 16 17 18 19 20 16 C 0.000000 17 H 1.081694 0.000000 18 H 1.084838 1.739635 0.000000 19 C 3.854558 3.993355 4.758217 0.000000 20 C 4.303175 4.620099 5.289747 2.293128 0.000000 21 O 4.552123 4.869497 5.473313 1.392271 1.392051 22 O 4.490832 4.573396 5.257939 1.191653 3.420986 23 O 5.229014 5.611429 6.173662 3.420091 1.191391 21 22 23 21 O 0.000000 22 O 2.267189 0.000000 23 O 2.265587 4.483118 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 0.810612 -0.692820 1.432317 2 6 0 1.248742 -1.360070 0.318901 3 6 0 1.262299 1.362579 0.312220 4 6 0 0.824063 0.702714 1.431440 5 1 0 0.273743 -1.218059 2.197627 6 1 0 0.301246 1.239460 2.198613 7 6 0 -0.351200 -0.682652 -1.090028 8 1 0 0.006673 -1.312996 -1.871269 9 6 0 -0.341069 0.689719 -1.084110 10 1 0 0.004494 1.310239 -1.878922 11 1 0 1.129239 2.426492 0.251666 12 1 0 1.080933 -2.419083 0.243142 13 6 0 2.388807 0.774853 -0.518597 14 1 0 2.366506 1.170342 -1.525341 15 1 0 3.316752 1.109163 -0.067168 16 6 0 2.369372 -0.786233 -0.529938 17 1 0 2.313471 -1.167753 -1.540572 18 1 0 3.300942 -1.148763 -0.108486 19 6 0 -1.455916 -1.146883 -0.222172 20 6 0 -1.463547 1.146227 -0.227198 21 8 0 -2.033665 -0.000916 0.317628 22 8 0 -1.839568 -2.243179 0.044255 23 8 0 -1.857639 2.239890 0.033578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2355351 0.8945510 0.6720573 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 824.1794636758 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= 2.95D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.007369 0.010798 -0.016148 Ang= -2.38 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) = -605.609417586 A.U. after 15 cycles NFock= 15 Conv=0.36D-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 0.001326280 0.002813189 0.002598318 2 6 -0.002378209 -0.001085151 -0.005764406 3 6 -0.000219957 -0.000298370 -0.003333388 4 6 -0.000923654 -0.002398805 0.002245799 5 1 -0.000351026 0.000143660 -0.000373006 6 1 -0.000705191 -0.000438314 -0.000347326 7 6 0.000675349 -0.001653380 0.000652429 8 1 0.003214728 -0.000580252 0.001769961 9 6 -0.004439015 -0.000140639 -0.001424261 10 1 0.003731626 0.001931956 0.002477263 11 1 -0.001216285 -0.000140202 -0.001113402 12 1 0.000308616 0.000709762 0.000148271 13 6 -0.000830946 -0.001066658 -0.000755167 14 1 0.000127069 0.000003070 0.000262969 15 1 0.000234981 0.000106089 -0.000220680 16 6 0.000451886 0.000374687 0.000455418 17 1 0.000175581 0.000061633 0.000310618 18 1 0.000233399 -0.000115109 -0.000012561 19 6 -0.000079276 0.000331111 0.000601598 20 6 0.002445264 0.001530663 0.002255665 21 8 0.000910197 0.000070743 0.002068138 22 8 -0.001240179 -0.000750920 -0.001038983 23 8 -0.001451240 0.000591238 -0.001463266 ------------------------------------------------------------------- Cartesian Forces: Max 0.005764406 RMS 0.001601324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004109665 RMS 0.000730914 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05501 0.00108 0.00283 0.00801 0.00945 Eigenvalues --- 0.01333 0.01733 0.01826 0.02103 0.02264 Eigenvalues --- 0.02712 0.02922 0.03377 0.03492 0.03935 Eigenvalues --- 0.04195 0.04317 0.04461 0.04593 0.04677 Eigenvalues --- 0.04902 0.05094 0.05476 0.05566 0.07026 Eigenvalues --- 0.07193 0.07769 0.08209 0.08482 0.09341 Eigenvalues --- 0.09898 0.11811 0.12563 0.12608 0.12988 Eigenvalues --- 0.17248 0.17402 0.18174 0.20538 0.23132 Eigenvalues --- 0.23708 0.24896 0.25513 0.25784 0.26494 Eigenvalues --- 0.26819 0.30402 0.33526 0.36713 0.37066 Eigenvalues --- 0.37819 0.37829 0.38060 0.38080 0.38179 Eigenvalues --- 0.38361 0.38464 0.40227 0.40389 0.40503 Eigenvalues --- 0.61570 1.03477 1.04774 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D6 D58 1 -0.59117 -0.55170 -0.13740 0.13710 -0.13374 D60 D73 D72 D65 D33 1 0.13313 -0.13073 -0.12202 0.11914 -0.11909 RFO step: Lambda0=1.606995489D-04 Lambda=-2.12843068D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02797239 RMS(Int)= 0.00068521 Iteration 2 RMS(Cart)= 0.00077232 RMS(Int)= 0.00021541 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00021541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58891 0.00222 0.00000 0.00774 0.00767 2.59658 R2 2.63730 -0.00194 0.00000 0.00124 0.00113 2.63843 R3 2.02633 -0.00017 0.00000 -0.00050 -0.00050 2.02584 R4 4.22716 -0.00298 0.00000 -0.00523 -0.00524 4.22191 R5 2.03126 -0.00075 0.00000 -0.00180 -0.00180 2.02947 R6 2.86942 -0.00012 0.00000 0.00086 0.00092 2.87034 R7 2.59115 0.00225 0.00000 0.00772 0.00768 2.59883 R8 4.21424 -0.00411 0.00000 -0.05053 -0.05055 4.16370 R9 2.02940 0.00012 0.00000 0.00092 0.00092 2.03032 R10 2.86884 0.00045 0.00000 0.00164 0.00169 2.87053 R11 2.02650 -0.00011 0.00000 -0.00060 -0.00060 2.02589 R12 2.01391 0.00018 0.00000 -0.00136 -0.00136 2.01255 R13 2.59350 0.00144 0.00000 0.00211 0.00211 2.59561 R14 2.79595 0.00103 0.00000 0.00359 0.00346 2.79941 R15 2.01430 0.00041 0.00000 -0.00057 -0.00057 2.01373 R16 2.80461 0.00019 0.00000 -0.00750 -0.00734 2.79727 R17 2.04444 -0.00025 0.00000 -0.00020 -0.00020 2.04424 R18 2.04984 0.00014 0.00000 0.00041 0.00041 2.05025 R19 2.95033 -0.00052 0.00000 -0.00121 -0.00105 2.94928 R20 2.04411 -0.00032 0.00000 -0.00047 -0.00047 2.04363 R21 2.05005 0.00023 0.00000 0.00050 0.00050 2.05055 R22 2.63101 0.00098 0.00000 0.00136 0.00124 2.63225 R23 2.25190 0.00082 0.00000 0.00067 0.00067 2.25257 R24 2.63060 0.00074 0.00000 0.00108 0.00112 2.63172 R25 2.25140 0.00075 0.00000 0.00055 0.00055 2.25195 A1 2.07537 0.00022 0.00000 -0.00001 0.00000 2.07537 A2 2.09624 -0.00015 0.00000 -0.00272 -0.00274 2.09350 A3 2.08872 -0.00018 0.00000 0.00093 0.00089 2.08962 A4 1.70688 -0.00023 0.00000 0.00614 0.00623 1.71311 A5 2.07968 -0.00004 0.00000 -0.00239 -0.00248 2.07720 A6 2.10167 -0.00001 0.00000 -0.00061 -0.00064 2.10103 A7 1.71359 0.00028 0.00000 0.00647 0.00648 1.72007 A8 1.63215 0.00017 0.00000 -0.00670 -0.00681 1.62534 A9 2.03549 -0.00003 0.00000 0.00071 0.00081 2.03629 A10 1.70731 0.00018 0.00000 0.01160 0.01170 1.71901 A11 2.07509 0.00018 0.00000 0.00351 0.00346 2.07854 A12 2.09158 -0.00003 0.00000 0.00639 0.00638 2.09795 A13 1.74622 -0.00085 0.00000 -0.02204 -0.02205 1.72417 A14 1.64490 0.00012 0.00000 -0.01014 -0.01029 1.63461 A15 2.03154 0.00009 0.00000 -0.00120 -0.00136 2.03018 A16 2.07694 -0.00042 0.00000 -0.00599 -0.00594 2.07101 A17 2.08903 -0.00010 0.00000 0.00047 0.00043 2.08947 A18 2.09311 0.00047 0.00000 0.00436 0.00432 2.09743 A19 1.61323 -0.00143 0.00000 -0.04745 -0.04755 1.56568 A20 1.87007 0.00027 0.00000 -0.00419 -0.00423 1.86584 A21 1.64042 0.00094 0.00000 0.02861 0.02877 1.66920 A22 2.20450 0.00033 0.00000 0.00639 0.00576 2.21027 A23 2.08879 0.00061 0.00000 0.01774 0.01816 2.10695 A24 1.89308 -0.00071 0.00000 -0.00933 -0.00964 1.88344 A25 1.88569 -0.00016 0.00000 0.00667 0.00671 1.89240 A26 1.62898 -0.00148 0.00000 -0.06120 -0.06099 1.56800 A27 1.66036 -0.00018 0.00000 -0.00297 -0.00285 1.65751 A28 2.19112 0.00057 0.00000 0.01976 0.01904 2.21016 A29 1.88020 0.00070 0.00000 0.00938 0.00892 1.88911 A30 2.09054 -0.00030 0.00000 0.00287 0.00181 2.09235 A31 1.93098 -0.00005 0.00000 -0.00107 -0.00105 1.92993 A32 1.86264 -0.00003 0.00000 0.00290 0.00293 1.86557 A33 1.96258 0.00028 0.00000 0.00020 0.00012 1.96270 A34 1.86736 -0.00008 0.00000 -0.00357 -0.00358 1.86378 A35 1.93746 -0.00015 0.00000 0.00065 0.00069 1.93816 A36 1.89847 0.00001 0.00000 0.00081 0.00081 1.89927 A37 1.96384 -0.00022 0.00000 -0.00180 -0.00186 1.96198 A38 1.92929 0.00005 0.00000 0.00334 0.00336 1.93266 A39 1.86532 0.00015 0.00000 -0.00206 -0.00204 1.86327 A40 1.93917 -0.00011 0.00000 -0.00032 -0.00028 1.93889 A41 1.89719 0.00026 0.00000 0.00254 0.00253 1.89972 A42 1.86448 -0.00011 0.00000 -0.00177 -0.00178 1.86270 A43 1.85355 0.00007 0.00000 -0.00031 -0.00124 1.85231 A44 2.29186 -0.00004 0.00000 0.00012 0.00055 2.29241 A45 2.13761 -0.00003 0.00000 0.00040 0.00083 2.13844 A46 1.85694 -0.00032 0.00000 -0.00631 -0.00678 1.85016 A47 2.29017 0.00008 0.00000 0.00258 0.00273 2.29291 A48 2.13569 0.00026 0.00000 0.00422 0.00437 2.14007 A49 1.93541 0.00024 0.00000 -0.00103 -0.00214 1.93326 D1 -1.14034 0.00047 0.00000 0.01543 0.01552 -1.12483 D2 -2.95440 0.00029 0.00000 0.00473 0.00478 -2.94962 D3 0.58320 0.00053 0.00000 0.01114 0.01115 0.59435 D4 1.77251 -0.00012 0.00000 0.00668 0.00675 1.77927 D5 -0.04154 -0.00030 0.00000 -0.00401 -0.00398 -0.04552 D6 -2.78713 -0.00007 0.00000 0.00240 0.00239 -2.78474 D7 0.01136 -0.00031 0.00000 -0.00714 -0.00711 0.00425 D8 2.91877 -0.00050 0.00000 -0.01207 -0.01208 2.90669 D9 -2.90250 0.00028 0.00000 0.00206 0.00212 -2.90038 D10 0.00491 0.00008 0.00000 -0.00288 -0.00285 0.00206 D11 -3.04758 -0.00017 0.00000 -0.01704 -0.01670 -3.06427 D12 0.97895 0.00001 0.00000 -0.00215 -0.00235 0.97659 D13 -0.95347 0.00038 0.00000 -0.00161 -0.00154 -0.95501 D14 -0.93403 -0.00020 0.00000 -0.01639 -0.01605 -0.95008 D15 3.09249 -0.00002 0.00000 -0.00150 -0.00171 3.09079 D16 1.16007 0.00035 0.00000 -0.00097 -0.00090 1.15918 D17 1.11751 -0.00016 0.00000 -0.01604 -0.01564 1.10187 D18 -1.13915 0.00002 0.00000 -0.00115 -0.00130 -1.14045 D19 -3.07157 0.00039 0.00000 -0.00062 -0.00049 -3.07206 D20 -0.54104 -0.00037 0.00000 -0.01487 -0.01485 -0.55590 D21 -2.72035 -0.00010 0.00000 -0.01566 -0.01567 -2.73602 D22 1.54011 -0.00008 0.00000 -0.01412 -0.01414 1.52597 D23 1.22466 -0.00053 0.00000 -0.01187 -0.01181 1.21285 D24 -0.95464 -0.00026 0.00000 -0.01266 -0.01262 -0.96727 D25 -2.97737 -0.00024 0.00000 -0.01113 -0.01110 -2.98847 D26 2.98690 -0.00014 0.00000 -0.00795 -0.00791 2.97899 D27 0.80760 0.00013 0.00000 -0.00874 -0.00873 0.79887 D28 -1.21513 0.00016 0.00000 -0.00720 -0.00720 -1.22233 D29 1.12421 0.00045 0.00000 0.00297 0.00289 1.12710 D30 -1.78264 0.00073 0.00000 0.00845 0.00842 -1.77422 D31 2.97570 -0.00039 0.00000 -0.01488 -0.01495 2.96076 D32 0.06885 -0.00011 0.00000 -0.00940 -0.00941 0.05944 D33 -0.61229 0.00020 0.00000 0.00638 0.00636 -0.60593 D34 2.76404 0.00048 0.00000 0.01186 0.01190 2.77594 D35 -0.98318 -0.00020 0.00000 0.00040 0.00047 -0.98272 D36 3.04588 -0.00008 0.00000 0.00489 0.00480 3.05069 D37 0.94601 0.00045 0.00000 0.01080 0.01043 0.95644 D38 -3.10045 -0.00021 0.00000 -0.00075 -0.00053 -3.10098 D39 0.92862 -0.00009 0.00000 0.00374 0.00381 0.93243 D40 -1.17125 0.00044 0.00000 0.00965 0.00944 -1.16181 D41 1.12723 -0.00017 0.00000 0.00682 0.00680 1.13403 D42 -1.12689 -0.00005 0.00000 0.01131 0.01114 -1.11575 D43 3.05643 0.00047 0.00000 0.01722 0.01677 3.07319 D44 2.76052 0.00000 0.00000 -0.00857 -0.00859 2.75193 D45 -1.49715 -0.00013 0.00000 -0.01172 -0.01174 -1.50889 D46 0.58311 0.00003 0.00000 -0.00875 -0.00879 0.57432 D47 0.98846 -0.00028 0.00000 -0.01728 -0.01729 0.97117 D48 3.01397 -0.00041 0.00000 -0.02043 -0.02043 2.99354 D49 -1.18895 -0.00025 0.00000 -0.01745 -0.01749 -1.20643 D50 -0.81670 0.00060 0.00000 0.01329 0.01327 -0.80343 D51 1.20881 0.00047 0.00000 0.01013 0.01013 1.21894 D52 -2.99411 0.00063 0.00000 0.01311 0.01308 -2.98104 D53 0.00449 -0.00013 0.00000 -0.00198 -0.00195 0.00253 D54 1.88823 -0.00195 0.00000 -0.06794 -0.06836 1.81987 D55 -1.77062 -0.00014 0.00000 -0.00502 -0.00504 -1.77565 D56 -1.85199 0.00139 0.00000 0.06234 0.06256 -1.78943 D57 0.03175 -0.00043 0.00000 -0.00362 -0.00385 0.02791 D58 2.65609 0.00138 0.00000 0.05931 0.05948 2.71557 D59 1.75606 0.00076 0.00000 0.02487 0.02491 1.78097 D60 -2.64338 -0.00106 0.00000 -0.04108 -0.04150 -2.68488 D61 -0.01905 0.00075 0.00000 0.02184 0.02183 0.00278 D62 1.87009 -0.00031 0.00000 -0.05664 -0.05673 1.81336 D63 -1.25167 -0.00023 0.00000 -0.06857 -0.06863 -1.32030 D64 -2.75349 -0.00135 0.00000 -0.09287 -0.09283 -2.84632 D65 0.40794 -0.00126 0.00000 -0.10480 -0.10473 0.30320 D66 -0.04218 -0.00082 0.00000 -0.06120 -0.06110 -0.10328 D67 3.11925 -0.00074 0.00000 -0.07313 -0.07301 3.04624 D68 -1.86032 -0.00034 0.00000 0.01710 0.01702 -1.84330 D69 1.25155 0.00033 0.00000 0.03595 0.03602 1.28757 D70 0.07358 -0.00042 0.00000 0.02518 0.02509 0.09867 D71 -3.09774 0.00024 0.00000 0.04403 0.04409 -3.05364 D72 2.73313 0.00154 0.00000 0.08958 0.08923 2.82236 D73 -0.43818 0.00221 0.00000 0.10842 0.10823 -0.32995 D74 -0.02379 0.00016 0.00000 0.01391 0.01390 -0.00988 D75 2.15009 -0.00003 0.00000 0.01671 0.01672 2.16681 D76 -2.08627 -0.00007 0.00000 0.01591 0.01592 -2.07034 D77 -2.19763 0.00013 0.00000 0.01468 0.01467 -2.18296 D78 -0.02375 -0.00005 0.00000 0.01748 0.01748 -0.00627 D79 2.02308 -0.00009 0.00000 0.01668 0.01669 2.03977 D80 2.03544 0.00031 0.00000 0.01816 0.01814 2.05357 D81 -2.07387 0.00012 0.00000 0.02096 0.02095 -2.05292 D82 -0.02704 0.00008 0.00000 0.02016 0.02016 -0.00689 D83 0.09143 0.00058 0.00000 0.07887 0.07903 0.17045 D84 -3.06783 0.00050 0.00000 0.08949 0.08962 -2.97820 D85 -0.10294 -0.00011 0.00000 -0.06572 -0.06562 -0.16856 D86 3.06512 -0.00069 0.00000 -0.08249 -0.08254 2.98258 Item Value Threshold Converged? Maximum Force 0.004110 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.149658 0.001800 NO RMS Displacement 0.028027 0.001200 NO Predicted change in Energy=-1.111011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910894 -0.655945 1.499975 2 6 0 1.356504 -1.325479 0.385895 3 6 0 1.282642 1.393181 0.340086 4 6 0 0.874721 0.739630 1.479278 5 1 0 0.398227 -1.189539 2.275663 6 1 0 0.336034 1.268639 2.240377 7 6 0 -0.261808 -0.706185 -1.024397 8 1 0 0.155962 -1.338351 -1.772762 9 6 0 -0.282920 0.667182 -1.029810 10 1 0 0.094457 1.305891 -1.794783 11 1 0 1.102619 2.448593 0.250485 12 1 0 1.220229 -2.389181 0.328195 13 6 0 2.415619 0.829460 -0.500153 14 1 0 2.360118 1.203890 -1.513532 15 1 0 3.340280 1.207324 -0.076687 16 6 0 2.453313 -0.730650 -0.480305 17 1 0 2.410309 -1.133734 -1.482899 18 1 0 3.397815 -1.053058 -0.054369 19 6 0 -1.381744 -1.175756 -0.176021 20 6 0 -1.411685 1.116494 -0.184143 21 8 0 -1.938215 -0.034489 0.396771 22 8 0 -1.796125 -2.271228 0.045596 23 8 0 -1.850240 2.203299 0.031784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374052 0.000000 3 C 2.383791 2.720049 0.000000 4 C 1.396197 2.385850 1.375240 0.000000 5 H 1.072026 2.123205 3.346504 2.140787 0.000000 6 H 2.140720 3.348121 2.126660 1.072057 2.459218 7 C 2.783920 2.234141 2.941850 3.106520 3.399952 8 H 3.427304 2.470075 3.632465 3.925606 4.058397 9 C 3.094458 2.943235 2.203333 2.764218 3.851951 10 H 3.920561 3.643107 2.444805 3.413054 4.784138 11 H 3.352035 3.785025 1.074398 2.117173 4.222975 12 H 2.114915 1.073947 3.782896 3.351690 2.430527 13 C 2.910522 2.559408 1.519020 2.510096 3.981379 14 H 3.826286 3.318550 2.152368 3.373255 4.892393 15 H 3.443770 3.250298 2.107633 2.952752 4.464770 16 C 2.511205 1.518918 2.560112 2.914385 3.468330 17 H 3.372546 2.153987 3.313639 3.826488 4.263610 18 H 2.959470 2.105943 3.257858 3.454245 3.800685 19 C 2.887102 2.799317 3.736945 3.391217 3.029727 20 C 3.372264 3.735111 2.758762 2.852480 3.826776 21 O 3.117802 3.538637 3.523546 3.111863 3.212995 22 O 3.471644 3.308975 4.795146 4.272485 3.310353 23 O 4.237301 4.781306 3.250583 3.415109 4.647789 6 7 8 9 10 6 H 0.000000 7 C 3.862137 0.000000 8 H 4.788958 1.064996 0.000000 9 C 3.382156 1.373540 2.183291 0.000000 10 H 4.042557 2.183774 2.645049 1.065620 0.000000 11 H 2.437132 3.666008 4.396662 2.594668 2.550545 12 H 4.221125 2.618857 2.578939 3.666741 4.407715 13 C 3.468149 3.130759 3.380087 2.754811 2.700156 14 H 4.265318 3.280570 3.374684 2.740017 2.285328 15 H 3.794475 4.187446 4.415542 3.785205 3.673817 16 C 3.985240 2.769209 2.705100 3.121356 3.382241 17 H 4.892524 2.744673 2.282098 3.271402 3.378196 18 H 4.475561 3.801857 3.680201 4.178340 4.416543 19 C 3.842501 1.481383 2.222738 2.309284 3.310307 20 C 2.992652 2.313095 3.317755 1.480252 2.213255 21 O 3.204565 2.298094 3.285196 2.295099 3.275864 22 O 4.679084 2.438928 2.826187 3.475707 4.444893 23 O 3.245191 3.479042 4.452474 2.437853 2.814877 11 12 13 14 15 11 H 0.000000 12 H 4.839827 0.000000 13 C 2.215630 3.531964 0.000000 14 H 2.498468 4.195410 1.081764 0.000000 15 H 2.579713 4.194448 1.084943 1.739325 0.000000 16 C 3.530725 2.219210 1.560692 2.195151 2.169184 17 H 4.189002 2.504496 2.195438 2.338363 2.884931 18 H 4.197907 2.583305 2.169633 2.880935 2.261224 19 C 4.414734 2.914944 4.306497 4.631758 5.290222 20 C 2.878387 4.413527 3.851040 4.000177 4.754048 21 O 3.928584 3.940183 4.528438 4.864002 5.443232 22 O 5.542689 3.031858 5.258412 5.637524 6.204670 23 O 2.971089 5.532315 4.513085 4.594990 5.286324 16 17 18 19 20 16 C 0.000000 17 H 1.081443 0.000000 18 H 1.085105 1.738497 0.000000 19 C 3.872773 4.011155 4.782682 0.000000 20 C 4.293934 4.621465 5.277793 2.292460 0.000000 21 O 4.532044 4.863246 5.451076 1.392925 1.392644 22 O 4.550569 4.617822 5.335817 1.192008 3.417197 23 O 5.233628 5.619816 6.176841 3.417702 1.191680 21 22 23 21 O 0.000000 22 O 2.268593 0.000000 23 O 2.269065 4.474876 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 0.833049 -0.689956 1.452016 2 6 0 1.255477 -1.368506 0.334365 3 6 0 1.261271 1.351290 0.297722 4 6 0 0.837774 0.706141 1.436018 5 1 0 0.307281 -1.210900 2.227532 6 1 0 0.317129 1.248149 2.200520 7 6 0 -0.348199 -0.697257 -1.068858 8 1 0 0.048595 -1.338873 -1.820590 9 6 0 -0.329025 0.676149 -1.069691 10 1 0 0.064629 1.306094 -1.833728 11 1 0 1.112021 2.411825 0.212149 12 1 0 1.087879 -2.427553 0.273591 13 6 0 2.374692 0.757423 -0.547876 14 1 0 2.327157 1.136740 -1.559842 15 1 0 3.311309 1.106574 -0.126041 16 6 0 2.366658 -0.803180 -0.533273 17 1 0 2.308835 -1.201441 -1.537048 18 1 0 3.302569 -1.154586 -0.111331 19 6 0 -1.478876 -1.136642 -0.218561 20 6 0 -1.441577 1.155515 -0.219055 21 8 0 -1.999901 0.018514 0.359703 22 8 0 -1.924551 -2.220231 0.000738 23 8 0 -1.847406 2.253980 0.001802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2357943 0.8905652 0.6709043 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 824.0031044257 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= 2.93D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002341 -0.001105 0.004420 Ang= 0.59 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) = -605.610231543 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0020 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 0.001033326 0.002180208 -0.000813185 2 6 -0.003961952 0.001519433 -0.002297979 3 6 -0.002008681 -0.001137146 -0.001487799 4 6 0.001628474 -0.002984863 -0.001128036 5 1 -0.000367242 0.000185777 -0.000017563 6 1 -0.000326787 -0.000021787 -0.000283826 7 6 0.000959541 0.000262004 0.002398006 8 1 -0.000523378 -0.000325328 0.000049879 9 6 0.000705554 0.002608103 -0.000786740 10 1 0.000400059 -0.000248123 0.000051784 11 1 -0.000173049 -0.000208056 0.000193142 12 1 0.000545018 -0.000138095 0.000004782 13 6 0.000635135 -0.000455618 0.000979434 14 1 0.000086341 0.000001545 0.000207456 15 1 0.000097476 -0.000138705 0.000039856 16 6 0.000512433 0.000119398 0.001484872 17 1 -0.000107211 -0.000161536 0.000123103 18 1 0.000180374 0.000304910 -0.000056197 19 6 0.002009711 -0.001658717 0.000057982 20 6 -0.000064295 -0.000439978 0.000034823 21 8 -0.001777083 0.000263354 0.000626175 22 8 0.000373323 0.000355708 0.000344009 23 8 0.000142911 0.000117511 0.000276024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003961952 RMS 0.001087574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003082750 RMS 0.000552200 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05283 0.00125 0.00255 0.00746 0.01075 Eigenvalues --- 0.01362 0.01764 0.01837 0.02136 0.02373 Eigenvalues --- 0.02743 0.02898 0.03227 0.03550 0.03938 Eigenvalues --- 0.04205 0.04344 0.04439 0.04592 0.04659 Eigenvalues --- 0.04881 0.05088 0.05457 0.05559 0.07022 Eigenvalues --- 0.07193 0.07737 0.08207 0.08470 0.09335 Eigenvalues --- 0.09919 0.11811 0.12544 0.12591 0.12996 Eigenvalues --- 0.17220 0.17364 0.18152 0.20556 0.23096 Eigenvalues --- 0.23723 0.24910 0.25474 0.25737 0.26453 Eigenvalues --- 0.26764 0.30499 0.33445 0.36713 0.37067 Eigenvalues --- 0.37791 0.37828 0.38027 0.38065 0.38178 Eigenvalues --- 0.38361 0.38465 0.40233 0.40389 0.40510 Eigenvalues --- 0.61668 1.03471 1.04774 Eigenvectors required to have negative eigenvalues: R4 R8 D6 D34 D60 1 0.59252 0.57004 -0.14194 0.13904 -0.12962 D58 D3 D33 D20 D46 1 0.12178 -0.12114 0.11930 0.11900 -0.11016 RFO step: Lambda0=1.291317391D-04 Lambda=-5.56121009D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03001181 RMS(Int)= 0.00045238 Iteration 2 RMS(Cart)= 0.00069559 RMS(Int)= 0.00010663 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00010663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59658 -0.00153 0.00000 -0.00468 -0.00483 2.59176 R2 2.63843 -0.00308 0.00000 -0.00097 -0.00121 2.63722 R3 2.02584 0.00007 0.00000 0.00009 0.00009 2.02592 R4 4.22191 -0.00255 0.00000 -0.04151 -0.04149 4.18043 R5 2.02947 0.00007 0.00000 0.00102 0.00102 2.03049 R6 2.87034 -0.00042 0.00000 -0.00202 -0.00195 2.86839 R7 2.59883 -0.00131 0.00000 -0.00804 -0.00814 2.59069 R8 4.16370 -0.00144 0.00000 0.07776 0.07778 4.24148 R9 2.03032 -0.00019 0.00000 -0.00085 -0.00085 2.02947 R10 2.87053 -0.00029 0.00000 -0.00203 -0.00197 2.86856 R11 2.02589 -0.00005 0.00000 0.00013 0.00013 2.02602 R12 2.01255 -0.00005 0.00000 0.00016 0.00016 2.01271 R13 2.59561 0.00035 0.00000 -0.00187 -0.00198 2.59364 R14 2.79941 -0.00050 0.00000 -0.00101 -0.00111 2.79830 R15 2.01373 -0.00004 0.00000 -0.00247 -0.00247 2.01126 R16 2.79727 0.00069 0.00000 -0.00125 -0.00126 2.79601 R17 2.04424 -0.00020 0.00000 -0.00071 -0.00071 2.04353 R18 2.05025 0.00005 0.00000 0.00042 0.00042 2.05066 R19 2.94928 -0.00066 0.00000 -0.00160 -0.00144 2.94784 R20 2.04363 -0.00005 0.00000 0.00009 0.00009 2.04373 R21 2.05055 0.00004 0.00000 -0.00020 -0.00020 2.05035 R22 2.63225 0.00108 0.00000 0.00146 0.00158 2.63383 R23 2.25257 -0.00039 0.00000 -0.00058 -0.00058 2.25199 R24 2.63172 0.00089 0.00000 0.00438 0.00456 2.63628 R25 2.25195 0.00010 0.00000 0.00022 0.00022 2.25217 A1 2.07537 0.00010 0.00000 -0.00227 -0.00227 2.07310 A2 2.09350 0.00014 0.00000 0.00266 0.00263 2.09613 A3 2.08962 -0.00026 0.00000 -0.00265 -0.00269 2.08692 A4 1.71311 -0.00075 0.00000 -0.00899 -0.00898 1.70413 A5 2.07720 0.00036 0.00000 -0.00412 -0.00428 2.07292 A6 2.10103 -0.00041 0.00000 -0.00044 -0.00041 2.10062 A7 1.72007 -0.00005 0.00000 -0.00197 -0.00193 1.71815 A8 1.62534 0.00138 0.00000 0.02576 0.02561 1.65095 A9 2.03629 -0.00017 0.00000 -0.00100 -0.00099 2.03531 A10 1.71901 -0.00087 0.00000 -0.01450 -0.01440 1.70462 A11 2.07854 0.00020 0.00000 -0.00213 -0.00243 2.07612 A12 2.09795 -0.00066 0.00000 0.00211 0.00211 2.10006 A13 1.72417 -0.00031 0.00000 -0.00594 -0.00587 1.71830 A14 1.63461 0.00159 0.00000 0.00097 0.00075 1.63537 A15 2.03018 0.00030 0.00000 0.00831 0.00839 2.03856 A16 2.07101 0.00090 0.00000 0.00307 0.00313 2.07413 A17 2.08947 -0.00039 0.00000 -0.00223 -0.00229 2.08717 A18 2.09743 -0.00055 0.00000 -0.00288 -0.00293 2.09451 A19 1.56568 0.00007 0.00000 -0.00871 -0.00890 1.55679 A20 1.86584 0.00043 0.00000 0.02108 0.02104 1.88688 A21 1.66920 -0.00104 0.00000 -0.03080 -0.03069 1.63851 A22 2.21027 -0.00008 0.00000 0.00592 0.00587 2.21614 A23 2.10695 -0.00039 0.00000 -0.00470 -0.00493 2.10202 A24 1.88344 0.00064 0.00000 0.00553 0.00563 1.88908 A25 1.89240 -0.00077 0.00000 -0.02479 -0.02485 1.86755 A26 1.56800 0.00048 0.00000 -0.00477 -0.00473 1.56326 A27 1.65751 0.00011 0.00000 -0.00240 -0.00242 1.65509 A28 2.21016 0.00006 0.00000 0.00460 0.00420 2.21437 A29 1.88911 -0.00046 0.00000 -0.00390 -0.00417 1.88494 A30 2.09235 0.00051 0.00000 0.01476 0.01476 2.10712 A31 1.92993 0.00008 0.00000 0.00192 0.00195 1.93188 A32 1.86557 0.00027 0.00000 -0.00212 -0.00208 1.86349 A33 1.96270 -0.00045 0.00000 0.00041 0.00030 1.96300 A34 1.86378 -0.00008 0.00000 -0.00070 -0.00071 1.86307 A35 1.93816 0.00012 0.00000 0.00053 0.00055 1.93871 A36 1.89927 0.00009 0.00000 -0.00026 -0.00022 1.89905 A37 1.96198 -0.00002 0.00000 -0.00115 -0.00125 1.96073 A38 1.93266 -0.00012 0.00000 0.00237 0.00241 1.93507 A39 1.86327 0.00020 0.00000 -0.00083 -0.00082 1.86246 A40 1.93889 -0.00002 0.00000 0.00152 0.00154 1.94043 A41 1.89972 -0.00004 0.00000 -0.00196 -0.00193 1.89779 A42 1.86270 0.00001 0.00000 -0.00009 -0.00011 1.86259 A43 1.85231 0.00011 0.00000 -0.00143 -0.00168 1.85063 A44 2.29241 0.00004 0.00000 0.00060 0.00073 2.29314 A45 2.13844 -0.00015 0.00000 0.00083 0.00096 2.13940 A46 1.85016 0.00028 0.00000 0.00173 0.00162 1.85178 A47 2.29291 -0.00012 0.00000 0.00097 0.00103 2.29393 A48 2.14007 -0.00017 0.00000 -0.00270 -0.00264 2.13743 A49 1.93326 -0.00050 0.00000 -0.00212 -0.00214 1.93113 D1 -1.12483 -0.00052 0.00000 -0.01908 -0.01887 -1.14370 D2 -2.94962 -0.00010 0.00000 -0.01006 -0.00996 -2.95958 D3 0.59435 0.00055 0.00000 0.00575 0.00579 0.60014 D4 1.77927 -0.00067 0.00000 -0.03014 -0.03003 1.74923 D5 -0.04552 -0.00025 0.00000 -0.02112 -0.02112 -0.06665 D6 -2.78474 0.00040 0.00000 -0.00532 -0.00537 -2.79011 D7 0.00425 0.00007 0.00000 -0.00452 -0.00452 -0.00027 D8 2.90669 -0.00019 0.00000 -0.01440 -0.01447 2.89222 D9 -2.90038 0.00016 0.00000 0.00578 0.00584 -2.89454 D10 0.00206 -0.00009 0.00000 -0.00410 -0.00411 -0.00205 D11 -3.06427 0.00005 0.00000 0.03530 0.03528 -3.02900 D12 0.97659 0.00001 0.00000 0.02735 0.02743 1.00403 D13 -0.95501 -0.00039 0.00000 0.02796 0.02835 -0.92667 D14 -0.95008 0.00022 0.00000 0.02813 0.02803 -0.92206 D15 3.09079 0.00018 0.00000 0.02019 0.02018 3.11097 D16 1.15918 -0.00022 0.00000 0.02079 0.02110 1.18027 D17 1.10187 0.00031 0.00000 0.03194 0.03195 1.13381 D18 -1.14045 0.00027 0.00000 0.02399 0.02410 -1.11635 D19 -3.07206 -0.00013 0.00000 0.02459 0.02502 -3.04704 D20 -0.55590 -0.00041 0.00000 -0.00994 -0.00996 -0.56585 D21 -2.73602 -0.00027 0.00000 -0.01290 -0.01290 -2.74891 D22 1.52597 -0.00033 0.00000 -0.01355 -0.01356 1.51241 D23 1.21285 -0.00052 0.00000 -0.00487 -0.00491 1.20794 D24 -0.96727 -0.00038 0.00000 -0.00784 -0.00785 -0.97512 D25 -2.98847 -0.00045 0.00000 -0.00848 -0.00851 -2.99698 D26 2.97899 0.00011 0.00000 0.00621 0.00621 2.98520 D27 0.79887 0.00025 0.00000 0.00325 0.00326 0.80213 D28 -1.22233 0.00018 0.00000 0.00260 0.00260 -1.21973 D29 1.12710 0.00057 0.00000 0.00109 0.00085 1.12796 D30 -1.77422 0.00080 0.00000 0.01092 0.01076 -1.76346 D31 2.96076 -0.00027 0.00000 -0.01552 -0.01556 2.94519 D32 0.05944 -0.00004 0.00000 -0.00570 -0.00566 0.05378 D33 -0.60593 -0.00061 0.00000 0.00833 0.00830 -0.59763 D34 2.77594 -0.00038 0.00000 0.01816 0.01820 2.79414 D35 -0.98272 0.00021 0.00000 0.01590 0.01574 -0.96698 D36 3.05069 0.00014 0.00000 0.01950 0.01934 3.07003 D37 0.95644 -0.00042 0.00000 0.00525 0.00507 0.96151 D38 -3.10098 0.00032 0.00000 0.02367 0.02357 -3.07741 D39 0.93243 0.00025 0.00000 0.02728 0.02717 0.95960 D40 -1.16181 -0.00031 0.00000 0.01303 0.01290 -1.14891 D41 1.13403 -0.00028 0.00000 0.01587 0.01573 1.14976 D42 -1.11575 -0.00034 0.00000 0.01947 0.01933 -1.09642 D43 3.07319 -0.00090 0.00000 0.00523 0.00506 3.07825 D44 2.75193 0.00007 0.00000 -0.01038 -0.01040 2.74152 D45 -1.50889 0.00018 0.00000 -0.01140 -0.01142 -1.52030 D46 0.57432 0.00019 0.00000 -0.01285 -0.01285 0.56147 D47 0.97117 0.00025 0.00000 0.00564 0.00563 0.97680 D48 2.99354 0.00036 0.00000 0.00461 0.00461 2.99816 D49 -1.20643 0.00038 0.00000 0.00316 0.00318 -1.20325 D50 -0.80343 -0.00028 0.00000 0.01044 0.01046 -0.79297 D51 1.21894 -0.00017 0.00000 0.00941 0.00945 1.22839 D52 -2.98104 -0.00015 0.00000 0.00797 0.00801 -2.97302 D53 0.00253 0.00012 0.00000 -0.02198 -0.02195 -0.01942 D54 1.81987 0.00015 0.00000 -0.04708 -0.04717 1.77270 D55 -1.77565 0.00050 0.00000 -0.00758 -0.00768 -1.78333 D56 -1.78943 -0.00029 0.00000 -0.03069 -0.03058 -1.82001 D57 0.02791 -0.00026 0.00000 -0.05579 -0.05580 -0.02789 D58 2.71557 0.00009 0.00000 -0.01629 -0.01631 2.69926 D59 1.78097 -0.00063 0.00000 -0.04598 -0.04585 1.73512 D60 -2.68488 -0.00059 0.00000 -0.07108 -0.07107 -2.75595 D61 0.00278 -0.00024 0.00000 -0.03158 -0.03158 -0.02880 D62 1.81336 0.00062 0.00000 0.03711 0.03709 1.85045 D63 -1.32030 0.00044 0.00000 0.03612 0.03606 -1.28424 D64 -2.84632 0.00002 0.00000 0.00781 0.00794 -2.83838 D65 0.30320 -0.00016 0.00000 0.00682 0.00692 0.31012 D66 -0.10328 0.00041 0.00000 0.02492 0.02496 -0.07832 D67 3.04624 0.00023 0.00000 0.02393 0.02393 3.07018 D68 -1.84330 0.00089 0.00000 0.05540 0.05537 -1.78793 D69 1.28757 0.00054 0.00000 0.05636 0.05634 1.34392 D70 0.09867 0.00000 0.00000 0.02693 0.02688 0.12554 D71 -3.05364 -0.00035 0.00000 0.02789 0.02785 -3.02580 D72 2.82236 0.00021 0.00000 0.06064 0.06066 2.88302 D73 -0.32995 -0.00014 0.00000 0.06159 0.06163 -0.26832 D74 -0.00988 -0.00001 0.00000 0.01223 0.01222 0.00233 D75 2.16681 -0.00021 0.00000 0.01566 0.01564 2.18245 D76 -2.07034 -0.00022 0.00000 0.01524 0.01523 -2.05511 D77 -2.18296 0.00014 0.00000 0.00898 0.00899 -2.17397 D78 -0.00627 -0.00006 0.00000 0.01242 0.01242 0.00615 D79 2.03977 -0.00008 0.00000 0.01199 0.01201 2.05177 D80 2.05357 0.00011 0.00000 0.00968 0.00967 2.06325 D81 -2.05292 -0.00009 0.00000 0.01311 0.01310 -2.03982 D82 -0.00689 -0.00011 0.00000 0.01269 0.01269 0.00580 D83 0.17045 -0.00049 0.00000 -0.00828 -0.00826 0.16219 D84 -2.97820 -0.00033 0.00000 -0.00739 -0.00735 -2.98555 D85 -0.16856 0.00033 0.00000 -0.01091 -0.01093 -0.17949 D86 2.98258 0.00065 0.00000 -0.01179 -0.01181 2.97077 Item Value Threshold Converged? Maximum Force 0.003083 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.195350 0.001800 NO RMS Displacement 0.029998 0.001200 NO Predicted change in Energy=-2.295473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894495 -0.670861 1.473362 2 6 0 1.344597 -1.324431 0.354764 3 6 0 1.296072 1.392269 0.353119 4 6 0 0.869638 0.724472 1.471896 5 1 0 0.361749 -1.208723 2.232457 6 1 0 0.316536 1.244841 2.228696 7 6 0 -0.271468 -0.700120 -1.020859 8 1 0 0.129965 -1.349765 -1.763297 9 6 0 -0.299064 0.671744 -1.051922 10 1 0 0.097851 1.301444 -1.812645 11 1 0 1.110481 2.447170 0.274988 12 1 0 1.207434 -2.387966 0.286916 13 6 0 2.428335 0.832315 -0.488713 14 1 0 2.381807 1.219138 -1.497476 15 1 0 3.352512 1.200304 -0.055051 16 6 0 2.457889 -0.727336 -0.486689 17 1 0 2.432352 -1.119914 -1.494091 18 1 0 3.393018 -1.057610 -0.046607 19 6 0 -1.352918 -1.165136 -0.122540 20 6 0 -1.424724 1.125673 -0.205746 21 8 0 -1.917535 -0.015609 0.427343 22 8 0 -1.735110 -2.260745 0.148971 23 8 0 -1.886908 2.208831 -0.022629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371498 0.000000 3 C 2.381746 2.717134 0.000000 4 C 1.395555 2.381506 1.370934 0.000000 5 H 1.072071 2.122523 3.342159 2.138608 0.000000 6 H 2.138804 3.342108 2.121088 1.072125 2.453983 7 C 2.753447 2.212187 2.953488 3.089565 3.353163 8 H 3.394316 2.441753 3.654829 3.913572 4.004955 9 C 3.099070 2.943655 2.244494 2.781780 3.841871 10 H 3.914393 3.625915 2.476796 3.422975 4.767958 11 H 3.347367 3.779702 1.073948 2.111464 4.214004 12 H 2.110459 1.074488 3.781854 3.347470 2.427123 13 C 2.908942 2.556852 1.517975 2.507021 3.980122 14 H 3.822313 3.313056 2.152556 3.368756 4.887488 15 H 3.446615 3.251763 2.105327 2.953413 4.469985 16 C 2.507826 1.517888 2.558871 2.909698 3.466884 17 H 3.372303 2.154832 3.318792 3.826344 4.264087 18 H 2.950000 2.104358 3.249442 3.442254 3.795465 19 C 2.800371 2.744045 3.712643 3.324545 2.913416 20 C 3.380195 3.739829 2.790364 2.870460 3.819126 21 O 3.070997 3.515649 3.509259 3.067106 3.142784 22 O 3.346128 3.225466 4.751237 4.176885 3.137592 23 O 4.273970 4.803019 3.307464 3.469217 4.671353 6 7 8 9 10 6 H 0.000000 7 C 3.832523 0.000000 8 H 4.764745 1.065083 0.000000 9 C 3.386718 1.372494 2.185548 0.000000 10 H 4.047649 2.183937 2.651863 1.064313 0.000000 11 H 2.427533 3.673478 4.419585 2.626717 2.587725 12 H 4.214439 2.597355 2.538144 3.663858 4.387605 13 C 3.466148 3.149679 3.415925 2.789569 2.721036 14 H 4.260324 3.309167 3.426472 2.772224 2.307067 15 H 3.799294 4.204478 4.450367 3.821929 3.700296 16 C 3.980979 2.781271 2.726971 3.142881 3.382881 17 H 4.891614 2.776836 2.329439 3.296390 3.378512 18 H 4.465762 3.808599 3.698634 4.199142 4.420651 19 C 3.758108 1.480794 2.219261 2.312680 3.323433 20 C 2.995446 2.308231 3.312222 1.479586 2.220642 21 O 3.134434 2.296820 3.281941 2.297853 3.288458 22 O 4.563293 2.438503 2.822261 3.479061 4.460591 23 O 3.294374 3.473918 4.445370 2.437894 2.822548 11 12 13 14 15 11 H 0.000000 12 H 4.836123 0.000000 13 C 2.219850 3.530214 0.000000 14 H 2.503190 4.192184 1.081388 0.000000 15 H 2.586562 4.194519 1.085165 1.738740 0.000000 16 C 3.531734 2.218061 1.559932 2.194593 2.168516 17 H 4.195362 2.506065 2.195905 2.339600 2.881136 18 H 4.194863 2.580283 2.167461 2.882907 2.258293 19 C 4.390344 2.866771 4.292059 4.639330 5.266967 20 C 2.899090 4.417763 3.874557 4.020818 4.780195 21 O 3.906069 3.925969 4.521584 4.869689 5.429968 22 O 5.502521 2.948522 5.225700 5.636433 6.156654 23 O 3.021543 5.549893 4.553389 4.623483 5.335701 16 17 18 19 20 16 C 0.000000 17 H 1.081493 0.000000 18 H 1.084998 1.738382 0.000000 19 C 3.853119 4.026347 4.747762 0.000000 20 C 4.311293 4.645376 5.291756 2.293444 0.000000 21 O 4.526184 4.881896 5.432529 1.393763 1.395059 22 O 4.509617 4.622649 5.271004 1.191700 3.419063 23 O 5.264379 5.648163 6.208690 3.417423 1.191796 21 22 23 21 O 0.000000 22 O 2.269671 0.000000 23 O 2.269702 4.475444 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 0.819240 -0.731485 1.405500 2 6 0 1.275769 -1.344172 0.266552 3 6 0 1.230630 1.370822 0.364452 4 6 0 0.796126 0.662995 1.455162 5 1 0 0.280918 -1.296089 2.140869 6 1 0 0.238778 1.156020 2.227005 7 6 0 -0.330571 -0.667342 -1.095558 8 1 0 0.074858 -1.289858 -1.858776 9 6 0 -0.356261 0.704777 -1.076352 10 1 0 0.046358 1.361418 -1.810847 11 1 0 1.046860 2.428155 0.323956 12 1 0 1.137728 -2.404292 0.158777 13 6 0 2.367629 0.840507 -0.490094 14 1 0 2.328119 1.264207 -1.484236 15 1 0 3.289433 1.190944 -0.037266 16 6 0 2.395231 -0.718207 -0.545210 17 1 0 2.375735 -1.073462 -1.566503 18 1 0 3.327078 -1.065813 -0.111560 19 6 0 -1.418397 -1.163454 -0.221911 20 6 0 -1.486815 1.128969 -0.221319 21 8 0 -1.985136 -0.034076 0.366211 22 8 0 -1.803701 -2.267734 0.006682 23 8 0 -1.948831 2.205349 -0.001487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2388427 0.8955455 0.6731362 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 825.0823726725 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= 2.91D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 -0.011589 0.002717 -0.015059 Ang= -2.20 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) = -605.610144610 A.U. after 14 cycles NFock= 14 Conv=0.65D-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 0.001676909 0.001452111 0.000779249 2 6 -0.000313234 -0.001535260 0.000011698 3 6 -0.001811896 -0.000058714 -0.000235397 4 6 0.000087263 -0.000068906 -0.000238824 5 1 0.000062164 -0.000131504 -0.000116312 6 1 -0.000056546 -0.000104610 0.000041712 7 6 0.001339948 0.000407207 0.000179217 8 1 0.000169509 0.000039976 -0.000245852 9 6 -0.000303013 -0.002528311 0.000517556 10 1 -0.000443978 0.000280270 -0.000623518 11 1 0.000609389 0.000185221 -0.000373860 12 1 0.000079891 0.000224894 -0.000454959 13 6 -0.000117106 0.000310972 0.000202725 14 1 -0.000099733 0.000145904 -0.000098388 15 1 -0.000033344 -0.000084622 -0.000085670 16 6 0.000143594 0.000392325 0.001324484 17 1 -0.000575880 -0.000060738 -0.000099963 18 1 0.000099063 0.000019813 -0.000107863 19 6 -0.001946811 0.000886233 -0.001577441 20 6 0.001699682 0.000946573 0.001280930 21 8 -0.000856524 -0.000454469 -0.000731029 22 8 0.000236863 -0.000290205 0.000288181 23 8 0.000353788 0.000025840 0.000363324 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528311 RMS 0.000748954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001576853 RMS 0.000373283 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05324 0.00174 0.00240 0.00904 0.01088 Eigenvalues --- 0.01505 0.01752 0.01835 0.02138 0.02375 Eigenvalues --- 0.02736 0.02896 0.03130 0.03577 0.03948 Eigenvalues --- 0.04229 0.04426 0.04513 0.04594 0.04664 Eigenvalues --- 0.04875 0.05123 0.05464 0.05645 0.07164 Eigenvalues --- 0.07321 0.07786 0.08207 0.08536 0.09330 Eigenvalues --- 0.09922 0.11822 0.12527 0.12584 0.13023 Eigenvalues --- 0.17206 0.17342 0.18128 0.20551 0.23090 Eigenvalues --- 0.23719 0.24935 0.25488 0.25755 0.26452 Eigenvalues --- 0.26758 0.30502 0.33441 0.36713 0.37068 Eigenvalues --- 0.37787 0.37828 0.38022 0.38065 0.38183 Eigenvalues --- 0.38361 0.38465 0.40226 0.40389 0.40497 Eigenvalues --- 0.61649 1.03473 1.04774 Eigenvectors required to have negative eigenvalues: R4 R8 D6 D34 D60 1 0.59302 0.56671 -0.14173 0.14038 -0.13250 D58 D33 D3 D20 D73 1 0.12359 0.11987 -0.11778 0.11592 0.11157 RFO step: Lambda0=8.670381400D-08 Lambda=-4.53465589D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02356070 RMS(Int)= 0.00030508 Iteration 2 RMS(Cart)= 0.00040919 RMS(Int)= 0.00008092 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59176 0.00060 0.00000 -0.00102 -0.00109 2.59066 R2 2.63722 -0.00016 0.00000 0.00162 0.00147 2.63869 R3 2.02592 -0.00005 0.00000 0.00007 0.00007 2.02599 R4 4.18043 0.00095 0.00000 0.03688 0.03689 4.21731 R5 2.03049 -0.00020 0.00000 -0.00072 -0.00072 2.02977 R6 2.86839 -0.00069 0.00000 -0.00053 -0.00046 2.86793 R7 2.59069 -0.00025 0.00000 0.00093 0.00086 2.59155 R8 4.24148 -0.00059 0.00000 -0.03392 -0.03392 4.20755 R9 2.02947 0.00010 0.00000 0.00025 0.00025 2.02971 R10 2.86856 -0.00047 0.00000 -0.00047 -0.00042 2.86814 R11 2.02602 0.00001 0.00000 -0.00003 -0.00003 2.02599 R12 2.01271 0.00021 0.00000 -0.00040 -0.00040 2.01232 R13 2.59364 -0.00081 0.00000 -0.00179 -0.00198 2.59166 R14 2.79830 0.00044 0.00000 -0.00141 -0.00142 2.79687 R15 2.01126 0.00045 0.00000 0.00136 0.00136 2.01262 R16 2.79601 -0.00020 0.00000 0.00282 0.00272 2.79873 R17 2.04353 0.00015 0.00000 0.00031 0.00031 2.04384 R18 2.05066 -0.00009 0.00000 -0.00024 -0.00024 2.05042 R19 2.94784 -0.00014 0.00000 -0.00099 -0.00084 2.94701 R20 2.04373 0.00013 0.00000 0.00006 0.00006 2.04379 R21 2.05035 0.00004 0.00000 0.00012 0.00012 2.05047 R22 2.63383 -0.00015 0.00000 0.00027 0.00045 2.63428 R23 2.25199 0.00026 0.00000 0.00017 0.00017 2.25215 R24 2.63628 0.00001 0.00000 -0.00201 -0.00188 2.63440 R25 2.25217 -0.00006 0.00000 -0.00016 -0.00016 2.25201 A1 2.07310 0.00021 0.00000 0.00120 0.00123 2.07433 A2 2.09613 -0.00030 0.00000 -0.00109 -0.00110 2.09503 A3 2.08692 0.00000 0.00000 -0.00035 -0.00038 2.08654 A4 1.70413 0.00052 0.00000 0.00076 0.00079 1.70493 A5 2.07292 0.00046 0.00000 0.00613 0.00604 2.07896 A6 2.10062 -0.00061 0.00000 -0.00085 -0.00086 2.09977 A7 1.71815 0.00003 0.00000 -0.00138 -0.00132 1.71682 A8 1.65095 -0.00049 0.00000 -0.01122 -0.01135 1.63960 A9 2.03531 0.00011 0.00000 -0.00058 -0.00054 2.03476 A10 1.70462 0.00059 0.00000 0.00003 0.00010 1.70472 A11 2.07612 0.00033 0.00000 0.00067 0.00057 2.07669 A12 2.10006 -0.00005 0.00000 -0.00186 -0.00186 2.09821 A13 1.71830 0.00012 0.00000 0.00062 0.00069 1.71899 A14 1.63537 -0.00055 0.00000 0.00811 0.00796 1.64333 A15 2.03856 -0.00035 0.00000 -0.00224 -0.00218 2.03639 A16 2.07413 -0.00012 0.00000 -0.00007 -0.00002 2.07411 A17 2.08717 -0.00008 0.00000 -0.00081 -0.00084 2.08633 A18 2.09451 0.00020 0.00000 0.00050 0.00047 2.09498 A19 1.55679 0.00021 0.00000 0.00239 0.00239 1.55918 A20 1.88688 -0.00049 0.00000 -0.01037 -0.01047 1.87641 A21 1.63851 0.00094 0.00000 0.00677 0.00691 1.64542 A22 2.21614 0.00008 0.00000 0.00162 0.00161 2.21775 A23 2.10202 0.00006 0.00000 -0.00078 -0.00067 2.10135 A24 1.88908 -0.00038 0.00000 -0.00022 -0.00033 1.88875 A25 1.86755 0.00072 0.00000 0.01200 0.01189 1.87944 A26 1.56326 -0.00038 0.00000 0.00504 0.00501 1.56827 A27 1.65509 -0.00074 0.00000 -0.00994 -0.00977 1.64532 A28 2.21437 -0.00003 0.00000 0.00025 0.00019 2.21456 A29 1.88494 0.00050 0.00000 0.00103 0.00090 1.88584 A30 2.10712 -0.00033 0.00000 -0.00508 -0.00494 2.10218 A31 1.93188 -0.00016 0.00000 -0.00023 -0.00021 1.93167 A32 1.86349 0.00012 0.00000 0.00033 0.00035 1.86383 A33 1.96300 0.00001 0.00000 0.00033 0.00028 1.96328 A34 1.86307 0.00000 0.00000 0.00011 0.00010 1.86317 A35 1.93871 0.00006 0.00000 -0.00010 -0.00008 1.93863 A36 1.89905 -0.00003 0.00000 -0.00044 -0.00043 1.89863 A37 1.96073 0.00030 0.00000 0.00175 0.00171 1.96244 A38 1.93507 -0.00043 0.00000 -0.00247 -0.00246 1.93261 A39 1.86246 0.00010 0.00000 0.00097 0.00097 1.86343 A40 1.94043 -0.00004 0.00000 -0.00090 -0.00089 1.93954 A41 1.89779 -0.00007 0.00000 0.00027 0.00028 1.89807 A42 1.86259 0.00014 0.00000 0.00046 0.00046 1.86305 A43 1.85063 0.00021 0.00000 0.00165 0.00147 1.85210 A44 2.29314 -0.00022 0.00000 -0.00042 -0.00033 2.29282 A45 2.13940 0.00000 0.00000 -0.00125 -0.00116 2.13823 A46 1.85178 -0.00001 0.00000 0.00182 0.00150 1.85328 A47 2.29393 -0.00001 0.00000 -0.00211 -0.00195 2.29198 A48 2.13743 0.00003 0.00000 0.00027 0.00044 2.13787 A49 1.93113 -0.00023 0.00000 0.00041 0.00032 1.93145 D1 -1.14370 0.00073 0.00000 0.00912 0.00927 -1.13442 D2 -2.95958 0.00026 0.00000 0.00859 0.00868 -2.95090 D3 0.60014 0.00033 0.00000 -0.00388 -0.00386 0.59628 D4 1.74923 0.00037 0.00000 0.00799 0.00808 1.75731 D5 -0.06665 -0.00010 0.00000 0.00746 0.00748 -0.05917 D6 -2.79011 -0.00003 0.00000 -0.00502 -0.00506 -2.79517 D7 -0.00027 -0.00031 0.00000 0.00259 0.00259 0.00232 D8 2.89222 -0.00027 0.00000 0.00098 0.00092 2.89314 D9 -2.89454 0.00009 0.00000 0.00383 0.00389 -2.89065 D10 -0.00205 0.00012 0.00000 0.00221 0.00221 0.00016 D11 -3.02900 -0.00047 0.00000 -0.02456 -0.02449 -3.05349 D12 1.00403 -0.00053 0.00000 -0.02474 -0.02465 0.97937 D13 -0.92667 -0.00038 0.00000 -0.02501 -0.02480 -0.95147 D14 -0.92206 0.00014 0.00000 -0.01833 -0.01833 -0.94039 D15 3.11097 0.00008 0.00000 -0.01850 -0.01849 3.09248 D16 1.18027 0.00023 0.00000 -0.01878 -0.01864 1.16164 D17 1.13381 0.00015 0.00000 -0.02151 -0.02144 1.11237 D18 -1.11635 0.00010 0.00000 -0.02168 -0.02160 -1.13795 D19 -3.04704 0.00025 0.00000 -0.02196 -0.02175 -3.06879 D20 -0.56585 -0.00017 0.00000 0.00419 0.00419 -0.56166 D21 -2.74891 -0.00001 0.00000 0.00596 0.00596 -2.74295 D22 1.51241 -0.00001 0.00000 0.00614 0.00614 1.51855 D23 1.20794 0.00003 0.00000 -0.00198 -0.00200 1.20595 D24 -0.97512 0.00019 0.00000 -0.00021 -0.00022 -0.97534 D25 -2.99698 0.00018 0.00000 -0.00003 -0.00005 -2.99703 D26 2.98520 -0.00018 0.00000 -0.00958 -0.00957 2.97563 D27 0.80213 -0.00002 0.00000 -0.00781 -0.00779 0.79434 D28 -1.21973 -0.00003 0.00000 -0.00763 -0.00762 -1.22735 D29 1.12796 -0.00033 0.00000 0.00689 0.00673 1.13468 D30 -1.76346 -0.00032 0.00000 0.00870 0.00860 -1.75486 D31 2.94519 0.00026 0.00000 0.00782 0.00776 2.95296 D32 0.05378 0.00027 0.00000 0.00964 0.00964 0.06341 D33 -0.59763 -0.00003 0.00000 -0.00228 -0.00230 -0.59993 D34 2.79414 -0.00002 0.00000 -0.00046 -0.00042 2.79371 D35 -0.96698 0.00020 0.00000 -0.02218 -0.02223 -0.98920 D36 3.07003 0.00021 0.00000 -0.02722 -0.02733 3.04270 D37 0.96151 0.00061 0.00000 -0.02218 -0.02242 0.93910 D38 -3.07741 -0.00033 0.00000 -0.02304 -0.02301 -3.10042 D39 0.95960 -0.00031 0.00000 -0.02808 -0.02812 0.93148 D40 -1.14891 0.00009 0.00000 -0.02304 -0.02321 -1.17212 D41 1.14976 0.00013 0.00000 -0.02248 -0.02252 1.12724 D42 -1.09642 0.00014 0.00000 -0.02752 -0.02763 -1.12405 D43 3.07825 0.00054 0.00000 -0.02248 -0.02271 3.05554 D44 2.74152 0.00018 0.00000 0.00280 0.00279 2.74431 D45 -1.52030 0.00017 0.00000 0.00300 0.00299 -1.51731 D46 0.56147 0.00021 0.00000 0.00285 0.00285 0.56432 D47 0.97680 -0.00017 0.00000 -0.00183 -0.00183 0.97497 D48 2.99816 -0.00018 0.00000 -0.00164 -0.00163 2.99653 D49 -1.20325 -0.00014 0.00000 -0.00178 -0.00177 -1.20502 D50 -0.79297 0.00005 0.00000 -0.00644 -0.00644 -0.79941 D51 1.22839 0.00004 0.00000 -0.00625 -0.00624 1.22215 D52 -2.97302 0.00008 0.00000 -0.00639 -0.00638 -2.97940 D53 -0.01942 -0.00007 0.00000 0.02502 0.02501 0.00559 D54 1.77270 0.00001 0.00000 0.04195 0.04187 1.81457 D55 -1.78333 0.00029 0.00000 0.03103 0.03094 -1.75240 D56 -1.82001 0.00002 0.00000 0.02977 0.02984 -1.79017 D57 -0.02789 0.00009 0.00000 0.04670 0.04670 0.01881 D58 2.69926 0.00037 0.00000 0.03579 0.03577 2.73503 D59 1.73512 0.00065 0.00000 0.02844 0.02850 1.76361 D60 -2.75595 0.00072 0.00000 0.04537 0.04536 -2.71059 D61 -0.02880 0.00100 0.00000 0.03445 0.03443 0.00563 D62 1.85045 -0.00092 0.00000 -0.02586 -0.02593 1.82452 D63 -1.28424 -0.00030 0.00000 -0.02340 -0.02347 -1.30770 D64 -2.83838 -0.00011 0.00000 -0.01916 -0.01913 -2.85751 D65 0.31012 0.00051 0.00000 -0.01670 -0.01667 0.29345 D66 -0.07832 -0.00067 0.00000 -0.01727 -0.01726 -0.09558 D67 3.07018 -0.00005 0.00000 -0.01480 -0.01480 3.05538 D68 -1.78793 -0.00158 0.00000 -0.04850 -0.04843 -1.83636 D69 1.34392 -0.00081 0.00000 -0.05016 -0.05009 1.29382 D70 0.12554 -0.00098 0.00000 -0.03915 -0.03918 0.08636 D71 -3.02580 -0.00022 0.00000 -0.04082 -0.04084 -3.06664 D72 2.88302 -0.00065 0.00000 -0.04789 -0.04795 2.83507 D73 -0.26832 0.00011 0.00000 -0.04956 -0.04960 -0.31793 D74 0.00233 0.00009 0.00000 -0.00356 -0.00356 -0.00122 D75 2.18245 -0.00028 0.00000 -0.00619 -0.00619 2.17626 D76 -2.05511 -0.00017 0.00000 -0.00598 -0.00598 -2.06109 D77 -2.17397 0.00024 0.00000 -0.00343 -0.00343 -2.17739 D78 0.00615 -0.00013 0.00000 -0.00606 -0.00606 0.00009 D79 2.05177 -0.00002 0.00000 -0.00585 -0.00585 2.04593 D80 2.06325 0.00023 0.00000 -0.00323 -0.00324 2.06001 D81 -2.03982 -0.00015 0.00000 -0.00586 -0.00587 -2.04569 D82 0.00580 -0.00004 0.00000 -0.00566 -0.00566 0.00014 D83 0.16219 0.00001 0.00000 -0.00818 -0.00821 0.15398 D84 -2.98555 -0.00055 0.00000 -0.01037 -0.01040 -2.99595 D85 -0.17949 0.00062 0.00000 0.02873 0.02874 -0.15075 D86 2.97077 -0.00007 0.00000 0.03023 0.03023 3.00100 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.156186 0.001800 NO RMS Displacement 0.023558 0.001200 NO Predicted change in Energy=-2.362319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895859 -0.655396 1.482480 2 6 0 1.348479 -1.322868 0.373861 3 6 0 1.291782 1.395582 0.335985 4 6 0 0.867974 0.740535 1.463821 5 1 0 0.362089 -1.184741 2.246872 6 1 0 0.313146 1.268183 2.214270 7 6 0 -0.269228 -0.699029 -1.031258 8 1 0 0.146498 -1.338664 -1.774218 9 6 0 -0.299097 0.672039 -1.043537 10 1 0 0.075572 1.312781 -1.807326 11 1 0 1.110481 2.450561 0.247707 12 1 0 1.208971 -2.386002 0.310703 13 6 0 2.426289 0.827143 -0.496686 14 1 0 2.380924 1.201722 -1.510287 15 1 0 3.349201 1.201370 -0.065998 16 6 0 2.458392 -0.731878 -0.475885 17 1 0 2.429164 -1.135808 -1.478724 18 1 0 3.395812 -1.055616 -0.035657 19 6 0 -1.364319 -1.177893 -0.158339 20 6 0 -1.411133 1.114668 -0.171246 21 8 0 -1.926904 -0.039386 0.416591 22 8 0 -1.757255 -2.277270 0.081096 23 8 0 -1.845692 2.199954 0.060022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370919 0.000000 3 C 2.382796 2.719304 0.000000 4 C 1.396334 2.382547 1.371391 0.000000 5 H 1.072106 2.121370 3.342736 2.139107 0.000000 6 H 2.138978 3.342538 2.121771 1.072110 2.453629 7 C 2.770958 2.231706 2.948474 3.096933 3.373516 8 H 3.410935 2.461555 3.638781 3.915162 4.029805 9 C 3.093665 2.950115 2.226542 2.766513 3.835569 10 H 3.920384 3.650276 2.465726 3.414055 4.770349 11 H 3.349282 3.783030 1.074078 2.112328 4.215705 12 H 2.113315 1.074107 3.782575 3.349805 2.430841 13 C 2.908133 2.557748 1.517752 2.505880 3.979411 14 H 3.822428 3.315043 2.152331 3.368535 4.887447 15 H 3.444452 3.250868 2.105298 2.951136 4.468303 16 C 2.506502 1.517644 2.558553 2.908589 3.465974 17 H 3.369057 2.152892 3.315831 3.823159 4.260898 18 H 2.952064 2.104923 3.251681 3.444497 3.798695 19 C 2.841424 2.768308 3.731220 3.360789 2.960670 20 C 3.345167 3.722120 2.764406 2.829796 3.778741 21 O 3.079541 3.518136 3.524992 3.084852 3.146625 22 O 3.410772 3.262236 4.780317 4.232128 3.221152 23 O 4.206247 4.765658 3.250679 3.385933 4.594864 6 7 8 9 10 6 H 0.000000 7 C 3.839601 0.000000 8 H 4.767752 1.064871 0.000000 9 C 3.368017 1.371449 2.185264 0.000000 10 H 4.028854 2.183700 2.652600 1.065035 0.000000 11 H 2.429223 3.668687 4.401780 2.611007 2.566855 12 H 4.216532 2.613773 2.563720 3.668767 4.410401 13 C 3.465426 3.143371 3.394150 2.784032 2.734866 14 H 4.260569 3.296305 3.393506 2.771450 2.327062 15 H 3.797593 4.199556 4.430248 3.813902 3.709620 16 C 3.979856 2.783779 2.720057 3.145943 3.410454 17 H 4.888242 2.769895 2.310634 3.301682 3.412178 18 H 4.468226 3.814563 3.696045 4.201544 4.446584 19 C 3.798217 1.480042 2.217991 2.310958 3.316007 20 C 2.947438 2.309342 3.318821 1.481025 2.219527 21 O 3.155822 2.297669 3.284321 2.299534 3.283911 22 O 4.626795 2.437705 2.819122 3.476989 4.451276 23 O 3.188975 3.475663 4.455904 2.438098 2.822290 11 12 13 14 15 11 H 0.000000 12 H 4.837976 0.000000 13 C 2.218323 3.529595 0.000000 14 H 2.502832 4.190613 1.081551 0.000000 15 H 2.582781 4.194249 1.085036 1.738829 0.000000 16 C 3.531057 2.217182 1.559490 2.194265 2.167717 17 H 4.193034 2.500780 2.194899 2.338241 2.881781 18 H 4.194796 2.583053 2.167327 2.880990 2.257671 19 C 4.410803 2.881207 4.301554 4.638662 5.280785 20 C 2.884210 4.399080 3.861915 4.022475 4.762286 21 O 3.931165 3.918103 4.531582 4.879609 5.441475 22 O 5.532093 2.977086 5.241494 5.635638 6.180491 23 O 2.972707 5.515868 4.521544 4.618075 5.291499 16 17 18 19 20 16 C 0.000000 17 H 1.081527 0.000000 18 H 1.085064 1.738759 0.000000 19 C 3.861721 4.016927 4.763282 0.000000 20 C 4.298343 4.639183 5.275910 2.293075 0.000000 21 O 4.528452 4.875416 5.437697 1.394003 1.394063 22 O 4.524395 4.611082 5.297185 1.191788 3.418877 23 O 5.235262 5.636439 6.171001 3.418955 1.191710 21 22 23 21 O 0.000000 22 O 2.269243 0.000000 23 O 2.269005 4.478147 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 0.802208 -0.687839 1.437160 2 6 0 1.245179 -1.361432 0.328346 3 6 0 1.259504 1.357725 0.303906 4 6 0 0.810787 0.708419 1.425409 5 1 0 0.249424 -1.206840 2.195104 6 1 0 0.264554 1.246657 2.174642 7 6 0 -0.345717 -0.688773 -1.084839 8 1 0 0.058498 -1.335372 -1.828123 9 6 0 -0.339814 0.682651 -1.090350 10 1 0 0.056821 1.317151 -1.848236 11 1 0 1.106346 2.417489 0.219733 12 1 0 1.078510 -2.420248 0.258807 13 6 0 2.384728 0.764011 -0.523708 14 1 0 2.356333 1.144611 -1.535681 15 1 0 3.313979 1.111948 -0.084690 16 6 0 2.376107 -0.795401 -0.510614 17 1 0 2.343510 -1.193509 -1.515675 18 1 0 3.301633 -1.145608 -0.065507 19 6 0 -1.459076 -1.143218 -0.222032 20 6 0 -1.446130 1.149819 -0.223601 21 8 0 -1.995920 0.006727 0.354742 22 8 0 -1.882176 -2.233145 0.009059 23 8 0 -1.853937 2.244913 0.010146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378771 0.8968350 0.6734954 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 825.1120667769 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= 2.91D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.010894 0.000117 0.012590 Ang= 1.91 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) = -605.610337713 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -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 0.000681006 0.000804388 0.000182337 2 6 -0.000833990 -0.000332903 -0.000492833 3 6 -0.000639556 0.000002807 0.000053274 4 6 0.000582708 -0.000912507 0.000110726 5 1 0.000024522 0.000007158 0.000039606 6 1 0.000036042 0.000021805 0.000017064 7 6 0.000362211 0.000349082 0.000191517 8 1 -0.000117358 0.000175772 -0.000437307 9 6 -0.000444091 -0.001033013 0.000151421 10 1 0.000575047 0.000209575 0.000201097 11 1 0.000107915 -0.000016156 -0.000293790 12 1 0.000086877 0.000013209 0.000019623 13 6 0.000039093 0.000316230 0.000149966 14 1 -0.000150856 0.000092947 -0.000069570 15 1 0.000017254 -0.000021811 -0.000057075 16 6 0.000165298 -0.000035501 0.000711984 17 1 -0.000193992 -0.000052026 -0.000029565 18 1 0.000040120 -0.000015662 -0.000086639 19 6 0.000048694 -0.000114844 0.000061514 20 6 -0.000428658 0.000257012 -0.000232134 21 8 -0.000021763 0.000223053 -0.000320812 22 8 0.000118431 -0.000146862 0.000126247 23 8 -0.000054956 0.000208249 0.000003349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033013 RMS 0.000328649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520891 RMS 0.000154814 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05340 0.00103 0.00425 0.00965 0.01028 Eigenvalues --- 0.01669 0.01784 0.01825 0.02147 0.02534 Eigenvalues --- 0.02748 0.02913 0.03062 0.03584 0.04104 Eigenvalues --- 0.04254 0.04422 0.04587 0.04625 0.04739 Eigenvalues --- 0.04898 0.05203 0.05594 0.05693 0.07263 Eigenvalues --- 0.07545 0.07880 0.08208 0.08605 0.09330 Eigenvalues --- 0.09883 0.11833 0.12524 0.12593 0.13073 Eigenvalues --- 0.17219 0.17347 0.18131 0.20551 0.23106 Eigenvalues --- 0.23797 0.24962 0.25502 0.25792 0.26473 Eigenvalues --- 0.26785 0.30483 0.33473 0.36714 0.37069 Eigenvalues --- 0.37802 0.37828 0.38039 0.38067 0.38193 Eigenvalues --- 0.38361 0.38466 0.40226 0.40389 0.40498 Eigenvalues --- 0.61670 1.03476 1.04786 Eigenvectors required to have negative eigenvalues: R4 R8 D6 D34 D60 1 0.59203 0.57165 -0.14116 0.14040 -0.13962 D58 D33 D3 D73 D46 1 0.11563 0.11542 -0.11303 0.11018 -0.10937 RFO step: Lambda0=3.305431231D-09 Lambda=-9.16545065D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01159377 RMS(Int)= 0.00009031 Iteration 2 RMS(Cart)= 0.00011105 RMS(Int)= 0.00002145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59066 0.00007 0.00000 0.00168 0.00168 2.59234 R2 2.63869 -0.00052 0.00000 -0.00127 -0.00127 2.63741 R3 2.02599 0.00001 0.00000 0.00005 0.00005 2.02603 R4 4.21731 0.00011 0.00000 -0.00861 -0.00862 4.20870 R5 2.02977 -0.00003 0.00000 -0.00010 -0.00010 2.02967 R6 2.86793 -0.00028 0.00000 0.00072 0.00072 2.86865 R7 2.59155 0.00011 0.00000 -0.00161 -0.00160 2.58995 R8 4.20755 0.00007 0.00000 0.00168 0.00168 4.20924 R9 2.02971 -0.00001 0.00000 -0.00011 -0.00011 2.02961 R10 2.86814 -0.00032 0.00000 -0.00080 -0.00080 2.86733 R11 2.02599 0.00000 0.00000 0.00004 0.00004 2.02603 R12 2.01232 0.00015 0.00000 0.00064 0.00064 2.01296 R13 2.59166 -0.00028 0.00000 -0.00391 -0.00391 2.58775 R14 2.79687 0.00003 0.00000 0.00121 0.00121 2.79808 R15 2.01262 0.00018 0.00000 0.00047 0.00047 2.01310 R16 2.79873 0.00019 0.00000 -0.00076 -0.00075 2.79798 R17 2.04384 0.00010 0.00000 0.00044 0.00044 2.04428 R18 2.05042 -0.00002 0.00000 -0.00005 -0.00005 2.05038 R19 2.94701 -0.00001 0.00000 0.00094 0.00094 2.94795 R20 2.04379 0.00005 0.00000 0.00030 0.00030 2.04409 R21 2.05047 0.00000 0.00000 -0.00014 -0.00014 2.05033 R22 2.63428 0.00013 0.00000 0.00112 0.00112 2.63541 R23 2.25215 0.00012 0.00000 -0.00011 -0.00011 2.25204 R24 2.63440 -0.00015 0.00000 0.00079 0.00080 2.63520 R25 2.25201 0.00021 0.00000 0.00001 0.00001 2.25201 A1 2.07433 0.00002 0.00000 0.00090 0.00087 2.07521 A2 2.09503 0.00001 0.00000 -0.00061 -0.00060 2.09443 A3 2.08654 -0.00006 0.00000 -0.00148 -0.00147 2.08508 A4 1.70493 0.00041 0.00000 0.00734 0.00735 1.71227 A5 2.07896 0.00016 0.00000 0.00317 0.00314 2.08210 A6 2.09977 -0.00023 0.00000 -0.00620 -0.00622 2.09354 A7 1.71682 0.00003 0.00000 0.00110 0.00109 1.71791 A8 1.63960 -0.00028 0.00000 -0.00139 -0.00139 1.63820 A9 2.03476 0.00000 0.00000 0.00011 0.00012 2.03489 A10 1.70472 0.00037 0.00000 0.00791 0.00792 1.71264 A11 2.07669 0.00026 0.00000 0.00638 0.00638 2.08306 A12 2.09821 -0.00014 0.00000 0.00195 0.00195 2.10016 A13 1.71899 -0.00006 0.00000 -0.00089 -0.00096 1.71803 A14 1.64333 -0.00023 0.00000 -0.01199 -0.01201 1.63131 A15 2.03639 -0.00017 0.00000 -0.00655 -0.00656 2.02982 A16 2.07411 0.00009 0.00000 0.00021 0.00018 2.07429 A17 2.08633 -0.00006 0.00000 -0.00130 -0.00130 2.08503 A18 2.09498 -0.00005 0.00000 -0.00079 -0.00079 2.09419 A19 1.55918 -0.00002 0.00000 -0.00394 -0.00395 1.55523 A20 1.87641 0.00002 0.00000 0.00474 0.00474 1.88115 A21 1.64542 0.00008 0.00000 0.00091 0.00091 1.64633 A22 2.21775 -0.00003 0.00000 -0.00028 -0.00028 2.21747 A23 2.10135 0.00003 0.00000 -0.00012 -0.00010 2.10125 A24 1.88875 -0.00003 0.00000 -0.00013 -0.00015 1.88860 A25 1.87944 -0.00001 0.00000 -0.00294 -0.00296 1.87647 A26 1.56827 -0.00024 0.00000 -0.01208 -0.01208 1.55618 A27 1.64532 0.00023 0.00000 0.01098 0.01100 1.65631 A28 2.21456 0.00006 0.00000 0.00019 0.00013 2.21468 A29 1.88584 0.00015 0.00000 0.00292 0.00292 1.88876 A30 2.10218 -0.00020 0.00000 -0.00053 -0.00049 2.10169 A31 1.93167 -0.00009 0.00000 -0.00331 -0.00327 1.92840 A32 1.86383 0.00009 0.00000 0.00353 0.00355 1.86739 A33 1.96328 -0.00008 0.00000 -0.00011 -0.00021 1.96307 A34 1.86317 0.00000 0.00000 -0.00062 -0.00063 1.86254 A35 1.93863 0.00010 0.00000 0.00022 0.00025 1.93888 A36 1.89863 0.00000 0.00000 0.00046 0.00049 1.89911 A37 1.96244 0.00011 0.00000 0.00027 0.00017 1.96261 A38 1.93261 -0.00019 0.00000 0.00003 0.00005 1.93267 A39 1.86343 0.00007 0.00000 -0.00019 -0.00016 1.86328 A40 1.93954 -0.00001 0.00000 0.00012 0.00015 1.93970 A41 1.89807 0.00000 0.00000 -0.00094 -0.00092 1.89715 A42 1.86305 0.00003 0.00000 0.00071 0.00069 1.86374 A43 1.85210 -0.00004 0.00000 -0.00025 -0.00030 1.85180 A44 2.29282 -0.00005 0.00000 0.00005 0.00007 2.29289 A45 2.13823 0.00009 0.00000 0.00020 0.00022 2.13845 A46 1.85328 -0.00016 0.00000 -0.00148 -0.00150 1.85178 A47 2.29198 0.00003 0.00000 0.00109 0.00110 2.29309 A48 2.13787 0.00013 0.00000 0.00041 0.00042 2.13828 A49 1.93145 0.00009 0.00000 0.00136 0.00132 1.93277 D1 -1.13442 0.00033 0.00000 0.00516 0.00519 -1.12923 D2 -2.95090 0.00000 0.00000 -0.00147 -0.00148 -2.95239 D3 0.59628 0.00019 0.00000 0.00659 0.00657 0.60285 D4 1.75731 0.00021 0.00000 -0.00036 -0.00033 1.75698 D5 -0.05917 -0.00012 0.00000 -0.00700 -0.00701 -0.06618 D6 -2.79517 0.00007 0.00000 0.00107 0.00105 -2.79412 D7 0.00232 -0.00002 0.00000 0.00282 0.00281 0.00514 D8 2.89314 -0.00011 0.00000 -0.00563 -0.00563 2.88751 D9 -2.89065 0.00009 0.00000 0.00819 0.00818 -2.88247 D10 0.00016 -0.00001 0.00000 -0.00026 -0.00026 -0.00010 D11 -3.05349 -0.00033 0.00000 -0.00855 -0.00856 -3.06205 D12 0.97937 -0.00029 0.00000 -0.00782 -0.00782 0.97155 D13 -0.95147 -0.00030 0.00000 -0.00896 -0.00895 -0.96042 D14 -0.94039 -0.00005 0.00000 -0.00313 -0.00313 -0.94352 D15 3.09248 -0.00002 0.00000 -0.00240 -0.00239 3.09009 D16 1.16164 -0.00002 0.00000 -0.00354 -0.00352 1.15811 D17 1.11237 -0.00010 0.00000 -0.00313 -0.00312 1.10925 D18 -1.13795 -0.00007 0.00000 -0.00240 -0.00238 -1.14033 D19 -3.06879 -0.00007 0.00000 -0.00354 -0.00351 -3.07230 D20 -0.56166 -0.00021 0.00000 -0.02090 -0.02088 -0.58255 D21 -2.74295 -0.00013 0.00000 -0.02127 -0.02125 -2.76420 D22 1.51855 -0.00011 0.00000 -0.02202 -0.02201 1.49654 D23 1.20595 0.00005 0.00000 -0.01429 -0.01429 1.19166 D24 -0.97534 0.00013 0.00000 -0.01467 -0.01466 -0.99000 D25 -2.99703 0.00016 0.00000 -0.01541 -0.01542 -3.01245 D26 2.97563 -0.00006 0.00000 -0.01376 -0.01377 2.96186 D27 0.79434 0.00002 0.00000 -0.01414 -0.01414 0.78020 D28 -1.22735 0.00005 0.00000 -0.01489 -0.01490 -1.24224 D29 1.13468 -0.00026 0.00000 -0.00772 -0.00772 1.12696 D30 -1.75486 -0.00017 0.00000 0.00085 0.00084 -1.75402 D31 2.95296 -0.00003 0.00000 -0.00219 -0.00219 2.95077 D32 0.06341 0.00006 0.00000 0.00638 0.00637 0.06979 D33 -0.59993 -0.00020 0.00000 0.00114 0.00115 -0.59878 D34 2.79371 -0.00010 0.00000 0.00970 0.00971 2.80342 D35 -0.98920 0.00021 0.00000 0.00129 0.00132 -0.98789 D36 3.04270 0.00025 0.00000 0.00676 0.00674 3.04944 D37 0.93910 0.00046 0.00000 0.00787 0.00789 0.94699 D38 -3.10042 -0.00014 0.00000 -0.00715 -0.00713 -3.10755 D39 0.93148 -0.00011 0.00000 -0.00167 -0.00170 0.92978 D40 -1.17212 0.00011 0.00000 -0.00056 -0.00056 -1.17268 D41 1.12724 0.00009 0.00000 0.00219 0.00216 1.12940 D42 -1.12405 0.00012 0.00000 0.00766 0.00759 -1.11646 D43 3.05554 0.00034 0.00000 0.00877 0.00873 3.06427 D44 2.74431 0.00010 0.00000 -0.01853 -0.01853 2.72578 D45 -1.51731 0.00011 0.00000 -0.01898 -0.01897 -1.53628 D46 0.56432 0.00011 0.00000 -0.01620 -0.01620 0.54812 D47 0.97497 -0.00017 0.00000 -0.02088 -0.02087 0.95410 D48 2.99653 -0.00017 0.00000 -0.02133 -0.02131 2.97523 D49 -1.20502 -0.00016 0.00000 -0.01855 -0.01854 -1.22356 D50 -0.79941 0.00004 0.00000 -0.01238 -0.01241 -0.81182 D51 1.22215 0.00005 0.00000 -0.01283 -0.01284 1.20930 D52 -2.97940 0.00005 0.00000 -0.01005 -0.01008 -2.98948 D53 0.00559 0.00006 0.00000 0.00312 0.00311 0.00870 D54 1.81457 -0.00024 0.00000 -0.01559 -0.01560 1.79896 D55 -1.75240 -0.00025 0.00000 -0.00916 -0.00917 -1.76157 D56 -1.79017 0.00009 0.00000 0.00457 0.00457 -1.78560 D57 0.01881 -0.00021 0.00000 -0.01414 -0.01415 0.00466 D58 2.73503 -0.00023 0.00000 -0.00772 -0.00772 2.72731 D59 1.76361 0.00015 0.00000 0.00596 0.00595 1.76957 D60 -2.71059 -0.00015 0.00000 -0.01275 -0.01276 -2.72336 D61 0.00563 -0.00016 0.00000 -0.00633 -0.00633 -0.00070 D62 1.82452 0.00023 0.00000 0.01871 0.01871 1.84323 D63 -1.30770 0.00011 0.00000 0.01940 0.01940 -1.28830 D64 -2.85751 0.00025 0.00000 0.01465 0.01464 -2.84287 D65 0.29345 0.00013 0.00000 0.01534 0.01533 0.30879 D66 -0.09558 0.00017 0.00000 0.01332 0.01332 -0.08227 D67 3.05538 0.00006 0.00000 0.01401 0.01401 3.06939 D68 -1.83636 -0.00001 0.00000 -0.00450 -0.00452 -1.84088 D69 1.29382 -0.00006 0.00000 -0.00254 -0.00255 1.29127 D70 0.08636 0.00010 0.00000 -0.00294 -0.00294 0.08343 D71 -3.06664 0.00004 0.00000 -0.00098 -0.00097 -3.06760 D72 2.83507 0.00015 0.00000 0.00312 0.00310 2.83817 D73 -0.31793 0.00010 0.00000 0.00508 0.00507 -0.31286 D74 -0.00122 0.00006 0.00000 0.02474 0.02475 0.02353 D75 2.17626 -0.00012 0.00000 0.02507 0.02507 2.20133 D76 -2.06109 -0.00009 0.00000 0.02543 0.02544 -2.03565 D77 -2.17739 0.00018 0.00000 0.02902 0.02903 -2.14836 D78 0.00009 0.00000 0.00000 0.02935 0.02935 0.02944 D79 2.04593 0.00002 0.00000 0.02970 0.02972 2.07565 D80 2.06001 0.00012 0.00000 0.02936 0.02935 2.08936 D81 -2.04569 -0.00006 0.00000 0.02969 0.02967 -2.01602 D82 0.00014 -0.00003 0.00000 0.03004 0.03004 0.03019 D83 0.15398 -0.00010 0.00000 -0.01542 -0.01542 0.13856 D84 -2.99595 0.00000 0.00000 -0.01603 -0.01603 -3.01198 D85 -0.15075 0.00002 0.00000 0.01178 0.01177 -0.13897 D86 3.00100 0.00006 0.00000 0.01002 0.01001 3.01101 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.063832 0.001800 NO RMS Displacement 0.011602 0.001200 NO Predicted change in Energy=-4.661278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902341 -0.658462 1.488475 2 6 0 1.344378 -1.325851 0.374451 3 6 0 1.294410 1.393449 0.344787 4 6 0 0.879748 0.736941 1.474141 5 1 0 0.367536 -1.186757 2.252904 6 1 0 0.327781 1.263186 2.227708 7 6 0 -0.264379 -0.693047 -1.029699 8 1 0 0.156453 -1.329975 -1.772598 9 6 0 -0.296944 0.675913 -1.038757 10 1 0 0.090804 1.319836 -1.793639 11 1 0 1.117493 2.448948 0.254542 12 1 0 1.202695 -2.388422 0.307631 13 6 0 2.416692 0.824942 -0.503485 14 1 0 2.347146 1.191912 -1.518746 15 1 0 3.346871 1.207455 -0.096420 16 6 0 2.457193 -0.734197 -0.471707 17 1 0 2.437566 -1.145351 -1.472012 18 1 0 3.393141 -1.048750 -0.021974 19 6 0 -1.364420 -1.176322 -0.164385 20 6 0 -1.419504 1.117924 -0.180422 21 8 0 -1.944070 -0.038415 0.396040 22 8 0 -1.748822 -2.277629 0.079700 23 8 0 -1.857104 2.202657 0.047709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371806 0.000000 3 C 2.381613 2.719921 0.000000 4 C 1.395660 2.383340 1.370543 0.000000 5 H 1.072130 2.121828 3.340280 2.137626 0.000000 6 H 2.137596 3.342326 2.120550 1.072131 2.450395 7 C 2.775541 2.227146 2.944911 3.102114 3.379134 8 H 3.412019 2.453773 3.632534 3.916199 4.033576 9 C 3.099313 2.949264 2.227434 2.775426 3.840066 10 H 3.917209 3.643037 2.454985 3.411830 4.768028 11 H 3.350355 3.783512 1.074021 2.115399 4.215950 12 H 2.115978 1.074056 3.783165 3.351557 2.434251 13 C 2.908892 2.558620 1.517327 2.506181 3.980409 14 H 3.815065 3.305884 2.149796 3.364168 4.878756 15 H 3.459663 3.263332 2.107570 2.962218 4.486425 16 C 2.503121 1.518024 2.558438 2.904979 3.463378 17 H 3.370231 2.153385 3.324616 3.827484 4.261659 18 H 2.939025 2.105081 3.240913 3.426980 3.787929 19 C 2.852775 2.765916 3.732607 3.373668 2.973729 20 C 3.366264 3.730813 2.777965 2.858197 3.798176 21 O 3.111258 3.531551 3.541273 3.120486 3.179647 22 O 3.411013 3.249715 4.775809 4.235739 3.223629 23 O 4.228042 4.775627 3.267279 3.416634 4.615196 6 7 8 9 10 6 H 0.000000 7 C 3.845543 0.000000 8 H 4.770355 1.065212 0.000000 9 C 3.377124 1.369378 2.183502 0.000000 10 H 4.028722 2.182076 2.650708 1.065284 0.000000 11 H 2.433734 3.664830 4.394673 2.610921 2.554218 12 H 4.217394 2.610565 2.557789 3.667673 4.404862 13 C 3.466269 3.125593 3.370904 2.769936 2.705397 14 H 4.256622 3.257653 3.350148 2.736395 2.276623 15 H 3.810456 4.186173 4.407595 3.801042 3.673575 16 C 3.976277 2.778490 2.709368 3.145668 3.400934 17 H 4.892869 2.775019 2.308228 3.313949 3.418755 18 H 4.450005 3.810445 3.690518 4.198218 4.433331 19 C 3.812722 1.480680 2.218787 2.309720 3.317069 20 C 2.978792 2.309805 3.318264 1.480626 2.219068 21 O 3.195385 2.298399 3.283796 2.298245 3.283329 22 O 4.632882 2.438286 2.821193 3.475962 4.453693 23 O 3.226256 3.476015 4.455044 2.438330 2.822105 11 12 13 14 15 11 H 0.000000 12 H 4.838411 0.000000 13 C 2.213576 3.529505 0.000000 14 H 2.497345 4.179020 1.081784 0.000000 15 H 2.575772 4.206076 1.085012 1.738592 0.000000 16 C 3.529114 2.217565 1.559989 2.195062 2.168497 17 H 4.200305 2.497451 2.195571 2.339478 2.873114 18 H 4.181976 2.588709 2.167032 2.890501 2.257907 19 C 4.413386 2.877858 4.291486 4.606360 5.280461 20 C 2.897788 4.405517 3.860907 3.998029 4.767956 21 O 3.947172 3.928419 4.535502 4.857432 5.457908 22 O 5.530539 2.962377 5.226620 5.600866 6.175995 23 O 2.991934 5.523398 4.524074 4.599033 5.300241 16 17 18 19 20 16 C 0.000000 17 H 1.081685 0.000000 18 H 1.084989 1.739271 0.000000 19 C 3.859359 4.020690 4.761401 0.000000 20 C 4.306273 4.654848 5.280259 2.294963 0.000000 21 O 4.539628 4.890160 5.448058 1.394597 1.394489 22 O 4.514067 4.606052 5.287747 1.191730 3.421388 23 O 5.244813 5.653574 6.175886 3.421289 1.191714 21 22 23 21 O 0.000000 22 O 2.269862 0.000000 23 O 2.269648 4.481709 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 0.822018 -0.690066 1.438672 2 6 0 1.254238 -1.356068 0.319977 3 6 0 1.254327 1.363844 0.313221 4 6 0 0.825110 0.705588 1.436100 5 1 0 0.275861 -1.214851 2.197472 6 1 0 0.281202 1.235534 2.192927 7 6 0 -0.339430 -0.681968 -1.082162 8 1 0 0.071307 -1.320251 -1.829534 9 6 0 -0.346806 0.687388 -1.079703 10 1 0 0.054422 1.330402 -1.828288 11 1 0 1.097046 2.423142 0.231538 12 1 0 1.093199 -2.415251 0.243867 13 6 0 2.367890 0.781950 -0.537461 14 1 0 2.307402 1.158675 -1.549724 15 1 0 3.304017 1.143841 -0.125210 16 6 0 2.379655 -0.777883 -0.518793 17 1 0 2.354741 -1.180167 -1.522580 18 1 0 3.308641 -1.113380 -0.069763 19 6 0 -1.450126 -1.152192 -0.223293 20 6 0 -1.462995 1.142733 -0.220031 21 8 0 -2.010032 -0.008573 0.345517 22 8 0 -1.855258 -2.248257 0.010651 23 8 0 -1.881099 2.233373 0.016348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360237 0.8946205 0.6722910 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 824.6061526689 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= 2.91D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001637 -0.001466 -0.003977 Ang= -0.52 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) = -605.610332686 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.000268890 -0.000738830 -0.000590451 2 6 0.000118290 0.000778034 0.000034511 3 6 0.000180870 0.000503776 -0.001097620 4 6 -0.000808301 -0.000205302 -0.000191742 5 1 0.000173576 -0.000086689 0.000172306 6 1 0.000334414 0.000119747 0.000277637 7 6 0.000277181 -0.001717590 0.000371212 8 1 -0.000205451 0.000282333 -0.000203799 9 6 0.000283840 0.001405343 -0.000285720 10 1 -0.000173918 -0.000104383 0.000118439 11 1 -0.000359957 0.000007728 0.000395188 12 1 -0.000189914 0.000099775 0.000189070 13 6 0.000426369 -0.000043482 -0.000232772 14 1 0.000303982 -0.000050276 0.000070490 15 1 -0.000043926 -0.000101840 0.000122933 16 6 0.000352766 -0.000022395 0.000579413 17 1 -0.000114138 0.000080458 0.000027183 18 1 0.000053667 -0.000122356 -0.000098180 19 6 -0.000533408 0.000520755 -0.000019865 20 6 -0.000357518 -0.000503095 0.000093298 21 8 0.000411941 -0.000059704 0.000330454 22 8 0.000017435 0.000055694 -0.000037835 23 8 0.000121090 -0.000097702 -0.000024150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717590 RMS 0.000418780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000778726 RMS 0.000187355 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05250 -0.00283 0.00435 0.00987 0.01125 Eigenvalues --- 0.01697 0.01793 0.01842 0.02166 0.02568 Eigenvalues --- 0.02740 0.03011 0.03048 0.03582 0.04223 Eigenvalues --- 0.04266 0.04415 0.04589 0.04652 0.04823 Eigenvalues --- 0.04899 0.05208 0.05593 0.05741 0.07305 Eigenvalues --- 0.07572 0.07873 0.08213 0.08643 0.09330 Eigenvalues --- 0.09876 0.11844 0.12489 0.12579 0.13089 Eigenvalues --- 0.17233 0.17371 0.18136 0.20551 0.23123 Eigenvalues --- 0.23814 0.24980 0.25540 0.25800 0.26557 Eigenvalues --- 0.26801 0.30478 0.33488 0.36714 0.37070 Eigenvalues --- 0.37810 0.37828 0.38046 0.38068 0.38198 Eigenvalues --- 0.38362 0.38466 0.40228 0.40389 0.40501 Eigenvalues --- 0.61685 1.03478 1.04788 Eigenvectors required to have negative eigenvalues: R4 R8 D6 D60 D34 1 0.59935 0.57189 -0.13797 -0.13676 0.13260 D20 D3 D33 D58 D73 1 0.11597 -0.11447 0.11423 0.11224 0.10870 RFO step: Lambda0=2.920303767D-06 Lambda=-2.83194705D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07432822 RMS(Int)= 0.00299520 Iteration 2 RMS(Cart)= 0.00396157 RMS(Int)= 0.00064199 Iteration 3 RMS(Cart)= 0.00000706 RMS(Int)= 0.00064196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59234 -0.00071 0.00000 -0.01662 -0.01682 2.57552 R2 2.63741 0.00010 0.00000 -0.00003 -0.00009 2.63732 R3 2.02603 0.00008 0.00000 0.00142 0.00142 2.02746 R4 4.20870 0.00000 0.00000 0.06312 0.06295 4.27165 R5 2.02967 -0.00009 0.00000 -0.00134 -0.00134 2.02834 R6 2.86865 0.00011 0.00000 -0.00419 -0.00410 2.86455 R7 2.58995 0.00036 0.00000 0.01029 0.01042 2.60037 R8 4.20924 -0.00018 0.00000 0.00589 0.00588 4.21512 R9 2.02961 0.00003 0.00000 -0.00002 -0.00002 2.02959 R10 2.86733 0.00053 0.00000 0.00306 0.00323 2.87056 R11 2.02603 0.00008 0.00000 0.00137 0.00137 2.02740 R12 2.01296 -0.00011 0.00000 -0.00285 -0.00285 2.01011 R13 2.58775 0.00078 0.00000 0.01559 0.01513 2.60288 R14 2.79808 0.00012 0.00000 -0.00293 -0.00293 2.79515 R15 2.01310 -0.00021 0.00000 -0.00317 -0.00317 2.00992 R16 2.79798 0.00005 0.00000 0.00331 0.00320 2.80117 R17 2.04428 -0.00010 0.00000 -0.00044 -0.00044 2.04383 R18 2.05038 -0.00003 0.00000 -0.00085 -0.00085 2.04953 R19 2.94795 0.00017 0.00000 0.00444 0.00479 2.95274 R20 2.04409 -0.00005 0.00000 -0.00061 -0.00061 2.04348 R21 2.05033 0.00004 0.00000 0.00026 0.00026 2.05060 R22 2.63541 -0.00018 0.00000 -0.00280 -0.00261 2.63279 R23 2.25204 -0.00006 0.00000 0.00040 0.00040 2.25244 R24 2.63520 -0.00009 0.00000 -0.00625 -0.00614 2.62906 R25 2.25201 -0.00014 0.00000 0.00035 0.00035 2.25236 A1 2.07521 0.00002 0.00000 -0.00334 -0.00438 2.07082 A2 2.09443 0.00000 0.00000 0.00735 0.00772 2.10214 A3 2.08508 0.00001 0.00000 0.00202 0.00239 2.08746 A4 1.71227 -0.00025 0.00000 -0.01004 -0.00941 1.70286 A5 2.08210 -0.00020 0.00000 -0.00582 -0.00597 2.07614 A6 2.09354 0.00005 0.00000 -0.01732 -0.01822 2.07533 A7 1.71791 -0.00010 0.00000 -0.01982 -0.01985 1.69806 A8 1.63820 0.00049 0.00000 0.04614 0.04513 1.68333 A9 2.03489 0.00010 0.00000 0.01695 0.01794 2.05282 A10 1.71264 -0.00044 0.00000 -0.02189 -0.02175 1.69089 A11 2.08306 -0.00014 0.00000 -0.02314 -0.02349 2.05957 A12 2.10016 -0.00024 0.00000 0.00313 0.00253 2.10268 A13 1.71803 -0.00002 0.00000 -0.00844 -0.00855 1.70948 A14 1.63131 0.00058 0.00000 0.02076 0.01987 1.65118 A15 2.02982 0.00034 0.00000 0.02465 0.02556 2.05539 A16 2.07429 0.00011 0.00000 0.00452 0.00392 2.07821 A17 2.08503 -0.00003 0.00000 -0.00063 -0.00031 2.08472 A18 2.09419 -0.00004 0.00000 -0.00278 -0.00250 2.09169 A19 1.55523 0.00027 0.00000 0.02781 0.02874 1.58397 A20 1.88115 -0.00010 0.00000 -0.00539 -0.00728 1.87387 A21 1.64633 -0.00003 0.00000 -0.05173 -0.05095 1.59538 A22 2.21747 -0.00016 0.00000 -0.01009 -0.01054 2.20693 A23 2.10125 0.00023 0.00000 0.02516 0.02554 2.12679 A24 1.88860 -0.00012 0.00000 -0.00441 -0.00461 1.88400 A25 1.87647 -0.00002 0.00000 -0.00434 -0.00575 1.87072 A26 1.55618 0.00004 0.00000 -0.02847 -0.02766 1.52853 A27 1.65631 -0.00002 0.00000 -0.00259 -0.00198 1.65433 A28 2.21468 0.00007 0.00000 0.00885 0.00807 2.22275 A29 1.88876 -0.00025 0.00000 -0.00442 -0.00414 1.88462 A30 2.10169 0.00018 0.00000 0.01192 0.01162 2.11331 A31 1.92840 0.00018 0.00000 -0.00072 0.00022 1.92862 A32 1.86739 0.00008 0.00000 0.01016 0.01108 1.87847 A33 1.96307 -0.00023 0.00000 -0.00444 -0.00755 1.95551 A34 1.86254 -0.00006 0.00000 -0.00401 -0.00448 1.85806 A35 1.93888 0.00001 0.00000 -0.00549 -0.00479 1.93409 A36 1.89911 0.00002 0.00000 0.00526 0.00638 1.90549 A37 1.96261 0.00017 0.00000 0.00112 -0.00229 1.96032 A38 1.93267 0.00000 0.00000 0.00934 0.01050 1.94317 A39 1.86328 -0.00012 0.00000 -0.01192 -0.01101 1.85226 A40 1.93970 -0.00017 0.00000 -0.00126 -0.00036 1.93934 A41 1.89715 0.00010 0.00000 -0.00125 -0.00024 1.89692 A42 1.86374 0.00002 0.00000 0.00343 0.00295 1.86669 A43 1.85180 0.00010 0.00000 0.00382 0.00359 1.85539 A44 2.29289 -0.00007 0.00000 -0.00329 -0.00325 2.28964 A45 2.13845 -0.00003 0.00000 -0.00070 -0.00068 2.13777 A46 1.85178 0.00018 0.00000 0.00328 0.00294 1.85471 A47 2.29309 -0.00016 0.00000 -0.00477 -0.00462 2.28846 A48 2.13828 -0.00003 0.00000 0.00140 0.00154 2.13982 A49 1.93277 0.00006 0.00000 -0.00023 -0.00018 1.93259 D1 -1.12923 -0.00029 0.00000 -0.02112 -0.02060 -1.14983 D2 -2.95239 0.00005 0.00000 0.01021 0.01014 -2.94224 D3 0.60285 0.00016 0.00000 0.02304 0.02229 0.62514 D4 1.75698 -0.00014 0.00000 0.00573 0.00634 1.76332 D5 -0.06618 0.00019 0.00000 0.03706 0.03708 -0.02910 D6 -2.79412 0.00030 0.00000 0.04988 0.04922 -2.74490 D7 0.00514 0.00000 0.00000 0.03767 0.03767 0.04281 D8 2.88751 0.00021 0.00000 0.04203 0.04209 2.92959 D9 -2.88247 -0.00014 0.00000 0.01017 0.01016 -2.87230 D10 -0.00010 0.00007 0.00000 0.01453 0.01458 0.01448 D11 -3.06205 0.00014 0.00000 -0.05971 -0.05988 -3.12193 D12 0.97155 0.00023 0.00000 -0.05866 -0.05832 0.91323 D13 -0.96042 0.00039 0.00000 -0.03365 -0.03409 -0.99451 D14 -0.94352 -0.00016 0.00000 -0.07350 -0.07320 -1.01672 D15 3.09009 -0.00007 0.00000 -0.07245 -0.07165 3.01844 D16 1.15811 0.00009 0.00000 -0.04744 -0.04742 1.11070 D17 1.10925 0.00003 0.00000 -0.04987 -0.04905 1.06020 D18 -1.14033 0.00012 0.00000 -0.04882 -0.04750 -1.18783 D19 -3.07230 0.00028 0.00000 -0.02381 -0.02327 -3.09557 D20 -0.58255 -0.00017 0.00000 -0.12022 -0.12020 -0.70274 D21 -2.76420 -0.00008 0.00000 -0.12659 -0.12612 -2.89033 D22 1.49654 -0.00003 0.00000 -0.12875 -0.12875 1.36779 D23 1.19166 -0.00016 0.00000 -0.10743 -0.10816 1.08350 D24 -0.99000 -0.00006 0.00000 -0.11379 -0.11409 -1.10409 D25 -3.01245 -0.00002 0.00000 -0.11595 -0.11671 -3.12916 D26 2.96186 0.00000 0.00000 -0.10277 -0.10287 2.85899 D27 0.78020 0.00010 0.00000 -0.10913 -0.10879 0.67141 D28 -1.24224 0.00014 0.00000 -0.11129 -0.11142 -1.35366 D29 1.12696 0.00027 0.00000 0.01077 0.01015 1.13711 D30 -1.75402 0.00006 0.00000 0.00606 0.00538 -1.74864 D31 2.95077 -0.00006 0.00000 -0.01952 -0.01910 2.93166 D32 0.06979 -0.00028 0.00000 -0.02424 -0.02388 0.04591 D33 -0.59878 -0.00008 0.00000 -0.00106 -0.00051 -0.59929 D34 2.80342 -0.00030 0.00000 -0.00578 -0.00528 2.79814 D35 -0.98789 0.00001 0.00000 -0.07577 -0.07598 -1.06387 D36 3.04944 -0.00008 0.00000 -0.07308 -0.07296 2.97648 D37 0.94699 -0.00027 0.00000 -0.08238 -0.08233 0.86466 D38 -3.10755 0.00027 0.00000 -0.04373 -0.04424 3.13140 D39 0.92978 0.00018 0.00000 -0.04104 -0.04122 0.88856 D40 -1.17268 0.00000 0.00000 -0.05034 -0.05059 -1.22326 D41 1.12940 -0.00019 0.00000 -0.07179 -0.07303 1.05637 D42 -1.11646 -0.00028 0.00000 -0.06910 -0.07000 -1.18646 D43 3.06427 -0.00046 0.00000 -0.07840 -0.07937 2.98490 D44 2.72578 -0.00002 0.00000 -0.10955 -0.10993 2.61585 D45 -1.53628 0.00005 0.00000 -0.10896 -0.10887 -1.64515 D46 0.54812 -0.00001 0.00000 -0.09851 -0.09829 0.44983 D47 0.95410 0.00019 0.00000 -0.09710 -0.09701 0.85709 D48 2.97523 0.00026 0.00000 -0.09652 -0.09596 2.87927 D49 -1.22356 0.00020 0.00000 -0.08606 -0.08538 -1.30893 D50 -0.81182 -0.00015 0.00000 -0.10222 -0.10238 -0.91419 D51 1.20930 -0.00007 0.00000 -0.10164 -0.10132 1.10799 D52 -2.98948 -0.00013 0.00000 -0.09118 -0.09074 -3.08022 D53 0.00870 0.00007 0.00000 0.08273 0.08244 0.09114 D54 1.79896 0.00015 0.00000 0.04518 0.04437 1.84334 D55 -1.76157 0.00020 0.00000 0.08908 0.08852 -1.67305 D56 -1.78560 -0.00012 0.00000 0.05482 0.05521 -1.73039 D57 0.00466 -0.00004 0.00000 0.01727 0.01714 0.02180 D58 2.72731 0.00000 0.00000 0.06118 0.06129 2.78860 D59 1.76957 -0.00005 0.00000 0.02080 0.02107 1.79064 D60 -2.72336 0.00003 0.00000 -0.01675 -0.01700 -2.74035 D61 -0.00070 0.00007 0.00000 0.02716 0.02715 0.02645 D62 1.84323 -0.00031 0.00000 -0.05587 -0.05657 1.78665 D63 -1.28830 -0.00015 0.00000 -0.03611 -0.03662 -1.32492 D64 -2.84287 0.00001 0.00000 -0.05169 -0.05207 -2.89493 D65 0.30879 0.00017 0.00000 -0.03193 -0.03211 0.27668 D66 -0.08227 -0.00016 0.00000 -0.02960 -0.02948 -0.11175 D67 3.06939 0.00000 0.00000 -0.00984 -0.00952 3.05986 D68 -1.84088 0.00012 0.00000 -0.00827 -0.00731 -1.84819 D69 1.29127 0.00000 0.00000 -0.01938 -0.01849 1.27279 D70 0.08343 0.00004 0.00000 -0.01486 -0.01510 0.06833 D71 -3.06760 -0.00008 0.00000 -0.02598 -0.02628 -3.09388 D72 2.83817 0.00006 0.00000 0.02516 0.02506 2.86323 D73 -0.31286 -0.00006 0.00000 0.01404 0.01388 -0.29897 D74 0.02353 -0.00004 0.00000 0.14203 0.14191 0.16544 D75 2.20133 -0.00004 0.00000 0.15424 0.15379 2.35512 D76 -2.03565 -0.00006 0.00000 0.15693 0.15703 -1.87862 D77 -2.14836 -0.00012 0.00000 0.15051 0.15084 -1.99753 D78 0.02944 -0.00012 0.00000 0.16272 0.16271 0.19215 D79 2.07565 -0.00014 0.00000 0.16542 0.16595 2.24160 D80 2.08936 -0.00007 0.00000 0.15538 0.15522 2.24458 D81 -2.01602 -0.00007 0.00000 0.16759 0.16709 -1.84893 D82 0.03019 -0.00009 0.00000 0.17029 0.17034 0.20052 D83 0.13856 0.00020 0.00000 0.02066 0.02046 0.15902 D84 -3.01198 0.00006 0.00000 0.00305 0.00264 -3.00935 D85 -0.13897 -0.00017 0.00000 -0.00450 -0.00412 -0.14309 D86 3.01101 -0.00006 0.00000 0.00543 0.00592 3.01694 Item Value Threshold Converged? Maximum Force 0.000779 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.366579 0.001800 NO RMS Displacement 0.074249 0.001200 NO Predicted change in Energy=-9.180742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861937 -0.644462 1.461181 2 6 0 1.319094 -1.321600 0.370305 3 6 0 1.313855 1.395768 0.303225 4 6 0 0.882469 0.750833 1.439667 5 1 0 0.306551 -1.154632 2.224300 6 1 0 0.352811 1.297813 2.195506 7 6 0 -0.280639 -0.659451 -1.082996 8 1 0 0.157554 -1.246200 -1.854472 9 6 0 -0.337606 0.715850 -1.033087 10 1 0 0.026623 1.403561 -1.758103 11 1 0 1.140866 2.453006 0.226919 12 1 0 1.138033 -2.377263 0.300517 13 6 0 2.417114 0.795746 -0.551331 14 1 0 2.288495 1.076506 -1.587854 15 1 0 3.356278 1.232071 -0.229043 16 6 0 2.495004 -0.757714 -0.402408 17 1 0 2.598480 -1.236772 -1.366327 18 1 0 3.380981 -1.007898 0.172011 19 6 0 -1.347538 -1.191829 -0.207708 20 6 0 -1.420350 1.095225 -0.094468 21 8 0 -1.903225 -0.093112 0.444272 22 8 0 -1.712465 -2.308316 -0.005208 23 8 0 -1.847318 2.162859 0.219347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362907 0.000000 3 C 2.389064 2.718200 0.000000 4 C 1.395612 2.372583 1.376057 0.000000 5 H 1.072884 2.119061 3.348093 2.139656 0.000000 6 H 2.137961 3.335623 2.124601 1.072855 2.453050 7 C 2.789003 2.260458 2.947532 3.115372 3.395320 8 H 3.442644 2.510875 3.601761 3.919820 4.082519 9 C 3.083946 2.977477 2.230547 2.757593 3.811064 10 H 3.905885 3.691491 2.430247 3.374057 4.741545 11 H 3.345969 3.781530 1.074012 2.105925 4.207216 12 H 2.103798 1.073349 3.777126 3.338855 2.426341 13 C 2.922837 2.556993 1.519037 2.514204 3.995320 14 H 3.780663 3.244231 2.151286 3.353931 4.841343 15 H 3.549643 3.321230 2.116978 3.022567 4.584329 16 C 2.480463 1.515855 2.555487 2.875625 3.441870 17 H 3.370639 2.158683 3.371636 3.843028 4.260550 18 H 2.853002 2.095019 3.172985 3.307967 3.699397 19 C 2.822513 2.731642 3.746962 3.385367 2.941438 20 C 3.264259 3.682609 2.779274 2.788396 3.663431 21 O 2.997368 3.449348 3.547712 3.076223 3.029593 22 O 3.397978 3.210136 4.793118 4.263771 3.221509 23 O 4.094297 4.710670 3.253995 3.306772 4.434494 6 7 8 9 10 6 H 0.000000 7 C 3.870493 0.000000 8 H 4.786695 1.063702 0.000000 9 C 3.352487 1.377385 2.183918 0.000000 10 H 3.968452 2.192304 2.654744 1.063606 0.000000 11 H 2.414712 3.663870 4.356974 2.605994 2.506629 12 H 4.208769 2.622520 2.623855 3.677412 4.446097 13 C 3.472540 3.110970 3.312602 2.797670 2.745940 14 H 4.255545 3.141477 3.163379 2.708182 2.291727 15 H 3.860515 4.187392 4.360697 3.815462 3.667974 16 C 3.945040 2.859554 2.794778 3.254663 3.549919 17 H 4.914652 2.950068 2.489276 3.541805 3.706655 18 H 4.310527 3.886376 3.814958 4.272172 4.559845 19 C 3.855508 1.479132 2.231612 2.310943 3.320858 20 C 2.903295 2.314090 3.327110 1.482317 2.226316 21 O 3.176663 2.299146 3.295549 2.299602 3.288586 22 O 4.702412 2.435264 2.836342 3.477406 4.458150 23 O 3.081246 3.480806 4.465637 2.437551 2.828162 11 12 13 14 15 11 H 0.000000 12 H 4.830830 0.000000 13 C 2.231814 3.525575 0.000000 14 H 2.550531 4.100979 1.081550 0.000000 15 H 2.570337 4.269465 1.084563 1.735145 0.000000 16 C 3.540970 2.226749 1.562524 2.193694 2.175107 17 H 4.275223 2.492387 2.197326 2.344445 2.821853 18 H 4.122983 2.631062 2.169192 2.938604 2.275723 19 C 4.434623 2.800287 4.270965 4.502321 5.291657 20 C 2.916622 4.331224 3.876151 3.998260 4.780482 21 O 3.974474 3.806214 4.521795 4.802922 5.465513 22 O 5.555679 2.867675 5.194890 5.474439 6.186808 23 O 3.002247 5.434299 4.544043 4.642315 5.305170 16 17 18 19 20 16 C 0.000000 17 H 1.081361 0.000000 18 H 1.085128 1.741027 0.000000 19 C 3.871886 4.112843 4.747306 0.000000 20 C 4.342604 4.817346 5.248515 2.291013 0.000000 21 O 4.528022 4.985135 5.369711 1.393214 1.391241 22 O 4.501659 4.645976 5.259818 1.191940 3.417219 23 O 5.269923 5.816955 6.114822 3.418492 1.191899 21 22 23 21 O 0.000000 22 O 2.268381 0.000000 23 O 2.267844 4.478841 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 0.750907 -0.609720 1.446268 2 6 0 1.206239 -1.339506 0.389100 3 6 0 1.280771 1.372565 0.222578 4 6 0 0.812174 0.782677 1.374091 5 1 0 0.168449 -1.075318 2.217656 6 1 0 0.286151 1.372079 2.099986 7 6 0 -0.349419 -0.686649 -1.115353 8 1 0 0.084296 -1.313767 -1.857025 9 6 0 -0.367368 0.690618 -1.116797 10 1 0 0.028549 1.340389 -1.859970 11 1 0 1.139743 2.430723 0.104619 12 1 0 0.995872 -2.391479 0.354803 13 6 0 2.380172 0.710275 -0.589926 14 1 0 2.276883 0.955948 -1.638127 15 1 0 3.326117 1.131476 -0.267352 16 6 0 2.410589 -0.838179 -0.382928 17 1 0 2.516071 -1.355378 -1.326709 18 1 0 3.279337 -1.091887 0.215747 19 6 0 -1.445603 -1.155787 -0.240070 20 6 0 -1.454041 1.135036 -0.211868 21 8 0 -1.979952 -0.018361 0.361409 22 8 0 -1.845993 -2.253218 -0.003311 23 8 0 -1.855054 2.225232 0.055126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2397443 0.9013423 0.6759332 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 825.8770811815 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= 2.95D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.013053 0.003377 0.003080 Ang= 1.58 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) = -605.609187274 A.U. after 14 cycles NFock= 14 Conv=0.82D-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 -0.000897833 0.001466305 0.005861510 2 6 0.002317409 -0.004936927 -0.001461920 3 6 -0.001581263 -0.002298927 0.008142751 4 6 0.002443996 0.003425548 -0.001859459 5 1 -0.000742828 0.000719644 -0.001053091 6 1 -0.000201556 -0.000033030 -0.000922222 7 6 -0.000598145 0.012522981 0.000525577 8 1 -0.000239718 -0.001887590 -0.000145441 9 6 0.001372165 -0.009948742 0.001818007 10 1 -0.000736246 0.000449243 -0.001282348 11 1 0.001936326 0.000266745 -0.001817217 12 1 0.001200297 -0.000525731 -0.000754990 13 6 -0.002396454 -0.000568785 -0.002225564 14 1 -0.000040558 0.000407603 -0.000554678 15 1 -0.000150491 -0.000649372 0.001118573 16 6 -0.000953387 0.002033026 -0.001183705 17 1 -0.000991166 0.000472420 -0.000530517 18 1 0.000197729 -0.000063388 -0.000525638 19 6 0.002762103 -0.002991937 0.000182586 20 6 0.000649499 0.002123692 -0.001509163 21 8 -0.001324524 0.000411005 -0.001185559 22 8 -0.001239426 -0.000425947 -0.000355384 23 8 -0.000785928 0.000032163 -0.000282107 ------------------------------------------------------------------- Cartesian Forces: Max 0.012522981 RMS 0.002680362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006276046 RMS 0.001148974 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05248 0.00003 0.00442 0.00989 0.01140 Eigenvalues --- 0.01700 0.01800 0.01843 0.02166 0.02574 Eigenvalues --- 0.02732 0.02999 0.03072 0.03594 0.04211 Eigenvalues --- 0.04330 0.04441 0.04594 0.04666 0.04860 Eigenvalues --- 0.04937 0.05218 0.05595 0.05806 0.07319 Eigenvalues --- 0.07600 0.07856 0.08213 0.08666 0.09340 Eigenvalues --- 0.09896 0.11857 0.12512 0.12699 0.13070 Eigenvalues --- 0.17257 0.17370 0.18109 0.20541 0.23127 Eigenvalues --- 0.23780 0.24985 0.25565 0.25738 0.26632 Eigenvalues --- 0.26784 0.30475 0.33482 0.36714 0.37071 Eigenvalues --- 0.37807 0.37827 0.38041 0.38067 0.38201 Eigenvalues --- 0.38364 0.38466 0.40226 0.40390 0.40484 Eigenvalues --- 0.61632 1.03477 1.04789 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D6 D34 1 0.60375 0.57081 -0.13745 -0.13328 0.13233 D58 D33 D3 D73 D46 1 0.11476 0.11435 -0.11176 0.10903 -0.10898 RFO step: Lambda0=8.480430646D-05 Lambda=-2.00608590D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03221825 RMS(Int)= 0.00056365 Iteration 2 RMS(Cart)= 0.00078458 RMS(Int)= 0.00013363 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00013363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57552 0.00574 0.00000 0.02037 0.02035 2.59588 R2 2.63732 0.00180 0.00000 0.00194 0.00192 2.63924 R3 2.02746 -0.00071 0.00000 -0.00170 -0.00170 2.02575 R4 4.27165 0.00052 0.00000 -0.04977 -0.04977 4.22188 R5 2.02834 0.00036 0.00000 0.00100 0.00100 2.02934 R6 2.86455 -0.00063 0.00000 0.00287 0.00283 2.86738 R7 2.60037 -0.00310 0.00000 -0.01496 -0.01496 2.58541 R8 4.21512 0.00169 0.00000 0.00797 0.00803 4.22315 R9 2.02959 0.00008 0.00000 0.00004 0.00004 2.02963 R10 2.87056 -0.00110 0.00000 0.00015 0.00014 2.87070 R11 2.02740 -0.00057 0.00000 -0.00111 -0.00111 2.02629 R12 2.01011 0.00105 0.00000 0.00349 0.00349 2.01359 R13 2.60288 -0.00628 0.00000 -0.02545 -0.02519 2.57769 R14 2.79515 0.00006 0.00000 0.00127 0.00136 2.79652 R15 2.00992 0.00091 0.00000 0.00338 0.00338 2.01330 R16 2.80117 -0.00046 0.00000 0.00056 0.00055 2.80173 R17 2.04383 0.00064 0.00000 0.00053 0.00053 2.04437 R18 2.04953 -0.00006 0.00000 0.00062 0.00062 2.05015 R19 2.95274 -0.00240 0.00000 -0.00705 -0.00713 2.94561 R20 2.04348 0.00017 0.00000 0.00047 0.00047 2.04394 R21 2.05060 -0.00010 0.00000 -0.00034 -0.00034 2.05025 R22 2.63279 0.00038 0.00000 0.00430 0.00421 2.63701 R23 2.25244 0.00072 0.00000 -0.00019 -0.00019 2.25225 R24 2.62906 0.00006 0.00000 0.00609 0.00592 2.63499 R25 2.25236 0.00024 0.00000 -0.00054 -0.00054 2.25182 A1 2.07082 -0.00161 0.00000 0.00033 0.00017 2.07099 A2 2.10214 0.00095 0.00000 -0.00185 -0.00183 2.10032 A3 2.08746 0.00051 0.00000 -0.00178 -0.00176 2.08571 A4 1.70286 0.00099 0.00000 0.01322 0.01319 1.71605 A5 2.07614 0.00087 0.00000 0.00834 0.00819 2.08433 A6 2.07533 0.00006 0.00000 0.00184 0.00188 2.07720 A7 1.69806 0.00074 0.00000 0.01413 0.01390 1.71196 A8 1.68333 -0.00273 0.00000 -0.03084 -0.03087 1.65246 A9 2.05282 -0.00052 0.00000 -0.00888 -0.00878 2.04404 A10 1.69089 0.00213 0.00000 0.01467 0.01461 1.70550 A11 2.05957 0.00036 0.00000 0.02253 0.02234 2.08191 A12 2.10268 0.00151 0.00000 0.00414 0.00425 2.10693 A13 1.70948 0.00087 0.00000 0.01344 0.01285 1.72234 A14 1.65118 -0.00336 0.00000 -0.02595 -0.02599 1.62519 A15 2.05539 -0.00173 0.00000 -0.02764 -0.02756 2.02783 A16 2.07821 0.00003 0.00000 0.00055 0.00046 2.07867 A17 2.08472 0.00037 0.00000 0.00093 0.00100 2.08571 A18 2.09169 -0.00048 0.00000 -0.00192 -0.00188 2.08980 A19 1.58397 -0.00128 0.00000 -0.02533 -0.02518 1.55879 A20 1.87387 0.00097 0.00000 0.01939 0.01925 1.89313 A21 1.59538 0.00050 0.00000 0.02492 0.02452 1.61990 A22 2.20693 0.00047 0.00000 0.01248 0.01242 2.21935 A23 2.12679 -0.00164 0.00000 -0.02902 -0.02890 2.09789 A24 1.88400 0.00107 0.00000 0.00932 0.00910 1.89310 A25 1.87072 0.00033 0.00000 -0.00770 -0.00768 1.86304 A26 1.52853 0.00010 0.00000 0.01489 0.01500 1.54353 A27 1.65433 0.00054 0.00000 0.03129 0.03128 1.68561 A28 2.22275 -0.00048 0.00000 -0.00744 -0.00764 2.21511 A29 1.88462 0.00113 0.00000 0.00313 0.00314 1.88777 A30 2.11331 -0.00106 0.00000 -0.01013 -0.01078 2.10253 A31 1.92862 -0.00036 0.00000 -0.00198 -0.00200 1.92662 A32 1.87847 -0.00040 0.00000 -0.00621 -0.00615 1.87232 A33 1.95551 0.00095 0.00000 0.00556 0.00541 1.96092 A34 1.85806 0.00046 0.00000 0.00369 0.00368 1.86174 A35 1.93409 -0.00002 0.00000 0.00615 0.00618 1.94027 A36 1.90549 -0.00067 0.00000 -0.00783 -0.00778 1.89772 A37 1.96032 -0.00002 0.00000 0.00131 0.00112 1.96144 A38 1.94317 -0.00021 0.00000 -0.00573 -0.00565 1.93752 A39 1.85226 0.00036 0.00000 0.00658 0.00661 1.85887 A40 1.93934 0.00005 0.00000 -0.00131 -0.00129 1.93805 A41 1.89692 -0.00033 0.00000 -0.00059 -0.00053 1.89639 A42 1.86669 0.00017 0.00000 0.00018 0.00017 1.86686 A43 1.85539 -0.00087 0.00000 -0.00697 -0.00683 1.84857 A44 2.28964 0.00099 0.00000 0.00540 0.00523 2.29487 A45 2.13777 -0.00008 0.00000 0.00213 0.00195 2.13972 A46 1.85471 -0.00063 0.00000 -0.00378 -0.00373 1.85098 A47 2.28846 0.00069 0.00000 0.00450 0.00444 2.29290 A48 2.13982 -0.00005 0.00000 -0.00048 -0.00054 2.13928 A49 1.93259 -0.00063 0.00000 -0.00038 -0.00041 1.93218 D1 -1.14983 0.00151 0.00000 0.01805 0.01804 -1.13179 D2 -2.94224 -0.00018 0.00000 -0.00858 -0.00864 -2.95088 D3 0.62514 -0.00109 0.00000 -0.00973 -0.00981 0.61533 D4 1.76332 0.00085 0.00000 0.00152 0.00155 1.76487 D5 -0.02910 -0.00084 0.00000 -0.02511 -0.02512 -0.05422 D6 -2.74490 -0.00174 0.00000 -0.02627 -0.02630 -2.77119 D7 0.04281 -0.00007 0.00000 -0.00997 -0.00994 0.03287 D8 2.92959 -0.00046 0.00000 -0.01216 -0.01211 2.91749 D9 -2.87230 0.00051 0.00000 0.00643 0.00641 -2.86589 D10 0.01448 0.00013 0.00000 0.00424 0.00425 0.01873 D11 -3.12193 -0.00031 0.00000 0.00300 0.00287 -3.11906 D12 0.91323 -0.00056 0.00000 -0.00527 -0.00515 0.90808 D13 -0.99451 -0.00198 0.00000 -0.02621 -0.02659 -1.02111 D14 -1.01672 0.00098 0.00000 0.01788 0.01796 -0.99876 D15 3.01844 0.00074 0.00000 0.00961 0.00993 3.02837 D16 1.11070 -0.00069 0.00000 -0.01134 -0.01151 1.09919 D17 1.06020 0.00002 0.00000 0.00513 0.00512 1.06532 D18 -1.18783 -0.00022 0.00000 -0.00313 -0.00290 -1.19073 D19 -3.09557 -0.00165 0.00000 -0.02408 -0.02434 -3.11991 D20 -0.70274 0.00101 0.00000 0.03172 0.03166 -0.67108 D21 -2.89033 0.00113 0.00000 0.03692 0.03690 -2.85343 D22 1.36779 0.00083 0.00000 0.03585 0.03581 1.40360 D23 1.08350 0.00056 0.00000 0.02938 0.02930 1.11279 D24 -1.10409 0.00068 0.00000 0.03459 0.03453 -1.06955 D25 -3.12916 0.00038 0.00000 0.03351 0.03345 -3.09571 D26 2.85899 -0.00022 0.00000 0.02645 0.02647 2.88546 D27 0.67141 -0.00011 0.00000 0.03165 0.03170 0.70311 D28 -1.35366 -0.00041 0.00000 0.03058 0.03062 -1.32304 D29 1.13711 -0.00153 0.00000 -0.01365 -0.01366 1.12345 D30 -1.74864 -0.00127 0.00000 -0.01188 -0.01192 -1.76056 D31 2.93166 0.00078 0.00000 0.01584 0.01595 2.94762 D32 0.04591 0.00104 0.00000 0.01761 0.01769 0.06361 D33 -0.59929 0.00080 0.00000 0.00704 0.00710 -0.59219 D34 2.79814 0.00105 0.00000 0.00881 0.00884 2.80698 D35 -1.06387 -0.00040 0.00000 0.01344 0.01349 -1.05038 D36 2.97648 0.00002 0.00000 0.01745 0.01771 2.99419 D37 0.86466 0.00107 0.00000 0.02651 0.02654 0.89120 D38 3.13140 -0.00145 0.00000 -0.01613 -0.01628 3.11511 D39 0.88856 -0.00103 0.00000 -0.01212 -0.01206 0.87650 D40 -1.22326 0.00002 0.00000 -0.00307 -0.00323 -1.22650 D41 1.05637 0.00086 0.00000 0.01518 0.01515 1.07152 D42 -1.18646 0.00127 0.00000 0.01919 0.01937 -1.16709 D43 2.98490 0.00233 0.00000 0.02825 0.02819 3.01309 D44 2.61585 0.00030 0.00000 0.02657 0.02652 2.64238 D45 -1.64515 0.00042 0.00000 0.02638 0.02637 -1.61879 D46 0.44983 -0.00009 0.00000 0.01600 0.01600 0.46583 D47 0.85709 -0.00043 0.00000 0.02445 0.02456 0.88165 D48 2.87927 -0.00031 0.00000 0.02426 0.02440 2.90367 D49 -1.30893 -0.00082 0.00000 0.01389 0.01403 -1.29490 D50 -0.91419 0.00076 0.00000 0.02865 0.02853 -0.88566 D51 1.10799 0.00088 0.00000 0.02846 0.02837 1.13636 D52 -3.08022 0.00037 0.00000 0.01809 0.01800 -3.06221 D53 0.09114 -0.00061 0.00000 -0.01071 -0.01075 0.08039 D54 1.84334 -0.00042 0.00000 -0.00059 -0.00056 1.84277 D55 -1.67305 -0.00177 0.00000 -0.04385 -0.04389 -1.71694 D56 -1.73039 0.00006 0.00000 0.00062 0.00046 -1.72994 D57 0.02180 0.00025 0.00000 0.01074 0.01064 0.03245 D58 2.78860 -0.00111 0.00000 -0.03252 -0.03268 2.75592 D59 1.79064 0.00068 0.00000 0.02740 0.02741 1.81804 D60 -2.74035 0.00087 0.00000 0.03752 0.03759 -2.70276 D61 0.02645 -0.00048 0.00000 -0.00574 -0.00573 0.02072 D62 1.78665 0.00192 0.00000 0.03926 0.03947 1.82612 D63 -1.32492 0.00050 0.00000 0.01760 0.01785 -1.30707 D64 -2.89493 0.00065 0.00000 0.02366 0.02336 -2.87157 D65 0.27668 -0.00077 0.00000 0.00199 0.00174 0.27841 D66 -0.11175 0.00058 0.00000 0.00871 0.00866 -0.10308 D67 3.05986 -0.00085 0.00000 -0.01296 -0.01296 3.04690 D68 -1.84819 -0.00054 0.00000 -0.00321 -0.00352 -1.85172 D69 1.27279 0.00014 0.00000 0.01030 0.01006 1.28285 D70 0.06833 0.00025 0.00000 0.00093 0.00091 0.06924 D71 -3.09388 0.00094 0.00000 0.01444 0.01450 -3.07938 D72 2.86323 -0.00089 0.00000 -0.03865 -0.03856 2.82467 D73 -0.29897 -0.00021 0.00000 -0.02513 -0.02498 -0.32395 D74 0.16544 0.00024 0.00000 -0.02799 -0.02802 0.13742 D75 2.35512 -0.00002 0.00000 -0.03560 -0.03564 2.31948 D76 -1.87862 0.00001 0.00000 -0.03650 -0.03651 -1.91512 D77 -1.99753 0.00004 0.00000 -0.03405 -0.03406 -2.03159 D78 0.19215 -0.00022 0.00000 -0.04166 -0.04168 0.15047 D79 2.24160 -0.00019 0.00000 -0.04256 -0.04255 2.19905 D80 2.24458 -0.00011 0.00000 -0.03741 -0.03743 2.20715 D81 -1.84893 -0.00037 0.00000 -0.04502 -0.04505 -1.89398 D82 0.20052 -0.00033 0.00000 -0.04592 -0.04592 0.15461 D83 0.15902 -0.00057 0.00000 -0.00896 -0.00887 0.15016 D84 -3.00935 0.00073 0.00000 0.01046 0.01045 -2.99890 D85 -0.14309 0.00022 0.00000 0.00495 0.00495 -0.13814 D86 3.01694 -0.00041 0.00000 -0.00721 -0.00723 3.00970 Item Value Threshold Converged? Maximum Force 0.006276 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.143816 0.001800 NO RMS Displacement 0.032248 0.001200 NO Predicted change in Energy=-1.017300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884929 -0.640435 1.490362 2 6 0 1.321086 -1.323595 0.381284 3 6 0 1.321029 1.397073 0.333104 4 6 0 0.905640 0.755860 1.468051 5 1 0 0.333675 -1.148042 2.256912 6 1 0 0.384203 1.303914 2.227984 7 6 0 -0.256081 -0.653560 -1.052209 8 1 0 0.191150 -1.258287 -1.806981 9 6 0 -0.320245 0.708564 -1.018374 10 1 0 0.043627 1.384882 -1.756789 11 1 0 1.170961 2.456796 0.243588 12 1 0 1.148986 -2.381309 0.311715 13 6 0 2.407007 0.797382 -0.543661 14 1 0 2.274997 1.106876 -1.571838 15 1 0 3.353519 1.211821 -0.212983 16 6 0 2.472608 -0.755633 -0.427275 17 1 0 2.524806 -1.216444 -1.404416 18 1 0 3.381870 -1.026096 0.099227 19 6 0 -1.349757 -1.195274 -0.215318 20 6 0 -1.443865 1.096392 -0.132259 21 8 0 -1.944648 -0.092013 0.398019 22 8 0 -1.720871 -2.312119 -0.027140 23 8 0 -1.897623 2.163232 0.143242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373678 0.000000 3 C 2.383457 2.721094 0.000000 4 C 1.396627 2.382811 1.368140 0.000000 5 H 1.071982 2.126917 3.339687 2.138758 0.000000 6 H 2.138997 3.345423 2.115867 1.072268 2.452647 7 C 2.786887 2.234122 2.934529 3.112517 3.397440 8 H 3.425717 2.463641 3.592705 3.910642 4.067885 9 C 3.092895 2.963558 2.234797 2.772605 3.821268 10 H 3.918378 3.679552 2.449399 3.396811 4.754958 11 H 3.350984 3.785875 1.074033 2.112555 4.213000 12 H 2.118861 1.073879 3.782357 3.352336 2.443250 13 C 2.919124 2.556030 1.519109 2.510540 3.990812 14 H 3.789782 3.260647 2.150133 3.352503 4.848990 15 H 3.525077 3.303373 2.112710 3.004311 4.559472 16 C 2.492253 1.517351 2.557040 2.886566 3.454544 17 H 3.376495 2.156189 3.361328 3.842232 4.267441 18 H 2.884216 2.101165 3.189595 3.343765 3.736572 19 C 2.865487 2.739672 3.762197 3.424539 2.991337 20 C 3.327574 3.710124 2.819860 2.863062 3.728977 21 O 3.082286 3.490285 3.589740 3.160379 3.124330 22 O 3.447830 3.224514 4.810512 4.306582 3.285290 23 O 4.173473 4.751285 3.314026 3.405010 4.517833 6 7 8 9 10 6 H 0.000000 7 C 3.873155 0.000000 8 H 4.783627 1.065548 0.000000 9 C 3.374838 1.364053 2.179892 0.000000 10 H 4.000120 2.177499 2.647758 1.065395 0.000000 11 H 2.426098 3.659214 4.355078 2.621557 2.534046 12 H 4.223488 2.611440 2.582150 3.670843 4.436746 13 C 3.468476 3.075043 3.275939 2.769683 2.720735 14 H 4.248832 3.126580 3.160966 2.683329 2.256214 15 H 3.844950 4.148874 4.317736 3.794531 3.656319 16 C 3.956460 2.801197 2.713172 3.208317 3.499908 17 H 4.912099 2.859059 2.368493 3.456732 3.612106 18 H 4.352766 3.833963 3.724008 4.238365 4.516799 19 C 3.901575 1.479854 2.216248 2.308547 3.312832 20 C 2.992598 2.306398 3.320013 1.482611 2.221477 21 O 3.274283 2.295594 3.283878 2.299081 3.282933 22 O 4.753169 2.438687 2.816774 3.474020 4.446678 23 O 3.208006 3.472474 4.457930 2.439986 2.825668 11 12 13 14 15 11 H 0.000000 12 H 4.838634 0.000000 13 C 2.213871 3.523969 0.000000 14 H 2.517330 4.121056 1.081833 0.000000 15 H 2.553817 4.248041 1.084893 1.738020 0.000000 16 C 3.530445 2.222814 1.558751 2.194998 2.166288 17 H 4.247530 2.488955 2.193233 2.342702 2.828914 18 H 4.127893 2.620596 2.165349 2.926977 2.259769 19 C 4.461191 2.815699 4.265180 4.503208 5.283457 20 C 2.971410 4.360550 3.884311 3.987785 4.799452 21 O 4.028311 3.849532 4.540339 4.808645 5.490344 22 O 5.583774 2.890621 5.193761 5.481110 6.180786 23 O 3.084227 5.473852 4.568065 4.633373 5.348511 16 17 18 19 20 16 C 0.000000 17 H 1.081608 0.000000 18 H 1.084948 1.741187 0.000000 19 C 3.853399 4.052979 4.745088 0.000000 20 C 4.342326 4.766335 5.276956 2.295101 0.000000 21 O 4.542428 4.948650 5.416049 1.395443 1.394375 22 O 4.490882 4.595994 5.263819 1.191838 3.421363 23 O 5.286226 5.777139 6.168209 3.421737 1.191614 21 22 23 21 O 0.000000 22 O 2.271499 0.000000 23 O 2.270077 4.482079 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 0.806300 -0.611657 1.464840 2 6 0 1.226766 -1.337677 0.377139 3 6 0 1.289685 1.379594 0.247415 4 6 0 0.859325 0.782488 1.400698 5 1 0 0.243282 -1.083159 2.245763 6 1 0 0.350549 1.365001 2.143385 7 6 0 -0.334164 -0.674643 -1.077228 8 1 0 0.099113 -1.311917 -1.813126 9 6 0 -0.366794 0.689002 -1.084303 10 1 0 0.012791 1.334272 -1.842332 11 1 0 1.164202 2.439343 0.126033 12 1 0 1.030248 -2.392739 0.339155 13 6 0 2.361681 0.728922 -0.609990 14 1 0 2.237089 1.010409 -1.647104 15 1 0 3.317460 1.131092 -0.291027 16 6 0 2.391298 -0.821005 -0.447039 17 1 0 2.433026 -1.312000 -1.409878 18 1 0 3.293944 -1.096511 0.088160 19 6 0 -1.440264 -1.165575 -0.225467 20 6 0 -1.481328 1.129115 -0.211234 21 8 0 -2.009593 -0.030951 0.353979 22 8 0 -1.837166 -2.267392 -0.004228 23 8 0 -1.910332 2.213946 0.031748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365318 0.8911583 0.6705510 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 824.1026774040 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= 2.93D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001654 -0.004422 -0.003664 Ang= -0.68 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) = -605.609961070 A.U. after 13 cycles NFock= 13 Conv=0.94D-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 0.000863818 -0.002675543 -0.003284777 2 6 0.000181639 0.001981508 0.004500582 3 6 0.001808960 0.001285362 -0.001880846 4 6 -0.001522435 -0.000095311 0.001759068 5 1 -0.000180245 -0.000119513 -0.000112323 6 1 -0.000208312 -0.000174382 0.000112634 7 6 -0.000254029 -0.006786364 -0.001295664 8 1 -0.000306715 0.000668734 -0.000378231 9 6 0.000045160 0.004543948 -0.000475131 10 1 0.000151334 0.000106523 0.000633708 11 1 -0.000256845 0.000063630 0.000272068 12 1 0.000122582 0.000106175 0.000170545 13 6 -0.000302427 0.000355361 -0.000419669 14 1 0.000544123 0.000012678 -0.000046350 15 1 -0.000177320 0.000029031 0.000309033 16 6 -0.000399687 0.000152825 -0.000338308 17 1 -0.000405126 0.000118695 -0.000123524 18 1 0.000103078 -0.000354312 -0.000313193 19 6 -0.000379589 0.001271236 0.000577014 20 6 0.000279415 -0.000433670 -0.000012898 21 8 -0.000236383 0.000087453 0.000261000 22 8 0.000278070 0.000366496 0.000136232 23 8 0.000250932 -0.000510561 -0.000050970 ------------------------------------------------------------------- Cartesian Forces: Max 0.006786364 RMS 0.001380631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003642562 RMS 0.000539029 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05204 -0.00386 0.00453 0.01011 0.01097 Eigenvalues --- 0.01695 0.01754 0.01853 0.02163 0.02642 Eigenvalues --- 0.02738 0.02999 0.03097 0.03614 0.04232 Eigenvalues --- 0.04374 0.04544 0.04605 0.04757 0.04856 Eigenvalues --- 0.04955 0.05188 0.05592 0.06047 0.07360 Eigenvalues --- 0.07622 0.07952 0.08219 0.08692 0.09370 Eigenvalues --- 0.09902 0.11897 0.12507 0.12640 0.13076 Eigenvalues --- 0.17285 0.17795 0.18164 0.20743 0.23119 Eigenvalues --- 0.23788 0.25044 0.25725 0.25820 0.26765 Eigenvalues --- 0.27900 0.30554 0.33480 0.36714 0.37071 Eigenvalues --- 0.37808 0.37827 0.38041 0.38068 0.38207 Eigenvalues --- 0.38366 0.38466 0.40255 0.40393 0.40529 Eigenvalues --- 0.61718 1.03478 1.04808 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D6 D34 1 -0.59913 -0.57789 0.13510 0.13245 -0.13186 D58 D33 D3 D46 R13 1 -0.11621 -0.11351 0.11003 0.10979 0.10974 RFO step: Lambda0=3.400709538D-06 Lambda=-4.35541639D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06369865 RMS(Int)= 0.00248103 Iteration 2 RMS(Cart)= 0.00310599 RMS(Int)= 0.00064995 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00064994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59588 -0.00340 0.00000 -0.03364 -0.03378 2.56210 R2 2.63924 0.00087 0.00000 0.00056 0.00080 2.64004 R3 2.02575 0.00007 0.00000 0.00126 0.00126 2.02702 R4 4.22188 0.00053 0.00000 -0.00078 -0.00084 4.22104 R5 2.02934 -0.00014 0.00000 0.00007 0.00007 2.02940 R6 2.86738 0.00040 0.00000 0.00176 0.00158 2.86895 R7 2.58541 0.00210 0.00000 0.02186 0.02223 2.60764 R8 4.22315 -0.00033 0.00000 -0.01351 -0.01361 4.20954 R9 2.02963 0.00008 0.00000 0.00002 0.00002 2.02965 R10 2.87070 0.00004 0.00000 -0.00252 -0.00232 2.86838 R11 2.02629 0.00009 0.00000 -0.00016 -0.00016 2.02614 R12 2.01359 -0.00024 0.00000 -0.00270 -0.00270 2.01089 R13 2.57769 0.00364 0.00000 0.04978 0.04910 2.62679 R14 2.79652 0.00004 0.00000 0.00173 0.00157 2.79809 R15 2.01330 -0.00032 0.00000 -0.00115 -0.00115 2.01215 R16 2.80173 -0.00045 0.00000 -0.00577 -0.00586 2.79586 R17 2.04437 -0.00002 0.00000 -0.00071 -0.00071 2.04365 R18 2.05015 -0.00005 0.00000 0.00037 0.00037 2.05052 R19 2.94561 0.00077 0.00000 0.00317 0.00318 2.94880 R20 2.04394 0.00004 0.00000 0.00001 0.00001 2.04396 R21 2.05025 0.00002 0.00000 0.00033 0.00033 2.05058 R22 2.63701 0.00004 0.00000 -0.00383 -0.00350 2.63350 R23 2.25225 -0.00041 0.00000 -0.00043 -0.00043 2.25182 R24 2.63499 -0.00003 0.00000 -0.00400 -0.00363 2.63135 R25 2.25182 -0.00056 0.00000 -0.00017 -0.00017 2.25165 A1 2.07099 0.00082 0.00000 0.01183 0.01062 2.08161 A2 2.10032 -0.00056 0.00000 -0.01129 -0.01088 2.08944 A3 2.08571 -0.00021 0.00000 -0.00573 -0.00520 2.08051 A4 1.71605 0.00028 0.00000 -0.00045 0.00004 1.71609 A5 2.08433 -0.00043 0.00000 -0.00794 -0.00775 2.07658 A6 2.07720 0.00033 0.00000 0.03496 0.03375 2.11096 A7 1.71196 -0.00023 0.00000 0.00464 0.00454 1.71650 A8 1.65246 -0.00022 0.00000 -0.02887 -0.02922 1.62324 A9 2.04404 0.00018 0.00000 -0.01680 -0.01606 2.02798 A10 1.70550 -0.00042 0.00000 -0.00581 -0.00530 1.70020 A11 2.08191 0.00005 0.00000 0.00275 0.00282 2.08472 A12 2.10693 -0.00025 0.00000 -0.00807 -0.00896 2.09797 A13 1.72234 -0.00009 0.00000 0.00356 0.00382 1.72616 A14 1.62519 0.00024 0.00000 0.01412 0.01330 1.63849 A15 2.02783 0.00030 0.00000 0.00080 0.00155 2.02938 A16 2.07867 -0.00048 0.00000 -0.00884 -0.00944 2.06923 A17 2.08571 0.00006 0.00000 -0.00099 -0.00073 2.08498 A18 2.08980 0.00046 0.00000 0.00845 0.00879 2.09860 A19 1.55879 0.00067 0.00000 0.01848 0.01817 1.57695 A20 1.89313 -0.00072 0.00000 -0.02981 -0.03064 1.86249 A21 1.61990 0.00010 0.00000 0.03485 0.03514 1.65503 A22 2.21935 -0.00015 0.00000 -0.01697 -0.01702 2.20234 A23 2.09789 0.00082 0.00000 0.02484 0.02433 2.12223 A24 1.89310 -0.00065 0.00000 -0.01476 -0.01442 1.87868 A25 1.86304 0.00003 0.00000 0.02225 0.02119 1.88423 A26 1.54353 -0.00019 0.00000 0.02399 0.02421 1.56774 A27 1.68561 0.00004 0.00000 -0.02016 -0.01940 1.66621 A28 2.21511 0.00044 0.00000 -0.00263 -0.00342 2.21169 A29 1.88777 -0.00052 0.00000 -0.00375 -0.00367 1.88410 A30 2.10253 0.00015 0.00000 -0.00635 -0.00615 2.09637 A31 1.92662 0.00020 0.00000 0.00567 0.00692 1.93354 A32 1.87232 0.00009 0.00000 -0.01212 -0.01121 1.86110 A33 1.96092 -0.00037 0.00000 0.00554 0.00201 1.96294 A34 1.86174 -0.00010 0.00000 0.00123 0.00071 1.86245 A35 1.94027 0.00024 0.00000 -0.00166 -0.00068 1.93959 A36 1.89772 -0.00004 0.00000 0.00063 0.00167 1.89939 A37 1.96144 0.00043 0.00000 0.00465 0.00069 1.96213 A38 1.93752 -0.00004 0.00000 -0.01002 -0.00884 1.92869 A39 1.85887 -0.00032 0.00000 0.00691 0.00810 1.86697 A40 1.93805 -0.00002 0.00000 -0.00145 -0.00019 1.93786 A41 1.89639 -0.00013 0.00000 0.00443 0.00541 1.90181 A42 1.86686 0.00005 0.00000 -0.00425 -0.00483 1.86203 A43 1.84857 0.00040 0.00000 0.01094 0.01048 1.85905 A44 2.29487 -0.00019 0.00000 -0.00600 -0.00577 2.28909 A45 2.13972 -0.00021 0.00000 -0.00495 -0.00473 2.13499 A46 1.85098 0.00055 0.00000 0.00666 0.00627 1.85725 A47 2.29290 -0.00024 0.00000 -0.00337 -0.00317 2.28973 A48 2.13928 -0.00030 0.00000 -0.00329 -0.00310 2.13618 A49 1.93218 0.00025 0.00000 0.00338 0.00348 1.93566 D1 -1.13179 -0.00039 0.00000 -0.00717 -0.00691 -1.13870 D2 -2.95088 -0.00016 0.00000 -0.01006 -0.01003 -2.96091 D3 0.61533 -0.00040 0.00000 -0.03256 -0.03315 0.58217 D4 1.76487 -0.00023 0.00000 -0.03179 -0.03157 1.73330 D5 -0.05422 0.00001 0.00000 -0.03468 -0.03469 -0.08891 D6 -2.77119 -0.00024 0.00000 -0.05718 -0.05782 -2.82901 D7 0.03287 -0.00010 0.00000 -0.03093 -0.03129 0.00157 D8 2.91749 0.00013 0.00000 -0.03565 -0.03587 2.88162 D9 -2.86589 -0.00021 0.00000 -0.00569 -0.00593 -2.87182 D10 0.01873 0.00002 0.00000 -0.01042 -0.01050 0.00823 D11 -3.11906 0.00030 0.00000 0.04158 0.04108 -3.07797 D12 0.90808 0.00037 0.00000 0.05988 0.05977 0.96785 D13 -1.02111 0.00116 0.00000 0.06788 0.06817 -0.95294 D14 -0.99876 -0.00014 0.00000 0.03438 0.03419 -0.96457 D15 3.02837 -0.00007 0.00000 0.05269 0.05288 3.08125 D16 1.09919 0.00072 0.00000 0.06069 0.06128 1.16047 D17 1.06532 -0.00004 0.00000 0.01204 0.01268 1.07800 D18 -1.19073 0.00003 0.00000 0.03034 0.03136 -1.15936 D19 -3.11991 0.00082 0.00000 0.03834 0.03976 -3.08015 D20 -0.67108 0.00033 0.00000 0.13026 0.13063 -0.54045 D21 -2.85343 0.00007 0.00000 0.13639 0.13712 -2.71631 D22 1.40360 0.00021 0.00000 0.14268 0.14285 1.54645 D23 1.11279 0.00059 0.00000 0.11997 0.11945 1.23224 D24 -1.06955 0.00033 0.00000 0.12610 0.12594 -0.94361 D25 -3.09571 0.00046 0.00000 0.13239 0.13167 -2.96405 D26 2.88546 0.00024 0.00000 0.10652 0.10655 2.99201 D27 0.70311 -0.00002 0.00000 0.11265 0.11304 0.81615 D28 -1.32304 0.00011 0.00000 0.11894 0.11876 -1.20428 D29 1.12345 0.00042 0.00000 0.01281 0.01233 1.13578 D30 -1.76056 0.00025 0.00000 0.01896 0.01839 -1.74217 D31 2.94762 0.00008 0.00000 0.01423 0.01437 2.96199 D32 0.06361 -0.00009 0.00000 0.02039 0.02044 0.08404 D33 -0.59219 0.00046 0.00000 0.00149 0.00188 -0.59032 D34 2.80698 0.00029 0.00000 0.00765 0.00794 2.81492 D35 -1.05038 0.00040 0.00000 0.05170 0.05189 -0.99849 D36 2.99419 0.00000 0.00000 0.04132 0.04131 3.03551 D37 0.89120 -0.00014 0.00000 0.04562 0.04562 0.93682 D38 3.11511 0.00047 0.00000 0.04945 0.04939 -3.11868 D39 0.87650 0.00007 0.00000 0.03907 0.03881 0.91532 D40 -1.22650 -0.00006 0.00000 0.04338 0.04312 -1.18338 D41 1.07152 0.00013 0.00000 0.04533 0.04451 1.11603 D42 -1.16709 -0.00027 0.00000 0.03495 0.03393 -1.13316 D43 3.01309 -0.00041 0.00000 0.03925 0.03824 3.05133 D44 2.64238 -0.00030 0.00000 0.10292 0.10265 2.74503 D45 -1.61879 -0.00027 0.00000 0.10053 0.10076 -1.51803 D46 0.46583 -0.00048 0.00000 0.09672 0.09676 0.56258 D47 0.88165 0.00009 0.00000 0.10244 0.10232 0.98396 D48 2.90367 0.00012 0.00000 0.10004 0.10042 3.00409 D49 -1.29490 -0.00010 0.00000 0.09623 0.09642 -1.19848 D50 -0.88566 0.00002 0.00000 0.09107 0.09091 -0.79476 D51 1.13636 0.00005 0.00000 0.08868 0.08901 1.22537 D52 -3.06221 -0.00017 0.00000 0.08487 0.08501 -2.97720 D53 0.08039 0.00018 0.00000 -0.05859 -0.05847 0.02192 D54 1.84277 0.00015 0.00000 -0.00954 -0.00999 1.83278 D55 -1.71694 0.00032 0.00000 -0.04359 -0.04380 -1.76074 D56 -1.72994 -0.00003 0.00000 -0.04908 -0.04855 -1.77849 D57 0.03245 -0.00006 0.00000 -0.00003 -0.00007 0.03237 D58 2.75592 0.00011 0.00000 -0.03408 -0.03388 2.72204 D59 1.81804 -0.00025 0.00000 -0.03695 -0.03655 1.78149 D60 -2.70276 -0.00028 0.00000 0.01209 0.01193 -2.69083 D61 0.02072 -0.00011 0.00000 -0.02196 -0.02188 -0.00116 D62 1.82612 -0.00069 0.00000 0.00377 0.00281 1.82894 D63 -1.30707 -0.00051 0.00000 0.00613 0.00521 -1.30186 D64 -2.87157 0.00019 0.00000 0.04692 0.04735 -2.82423 D65 0.27841 0.00037 0.00000 0.04928 0.04974 0.32816 D66 -0.10308 0.00016 0.00000 0.02519 0.02525 -0.07783 D67 3.04690 0.00034 0.00000 0.02756 0.02765 3.07455 D68 -1.85172 0.00010 0.00000 -0.00466 -0.00393 -1.85565 D69 1.28285 -0.00004 0.00000 -0.00381 -0.00323 1.27962 D70 0.06924 0.00002 0.00000 0.01056 0.01053 0.07977 D71 -3.07938 -0.00011 0.00000 0.01142 0.01123 -3.06815 D72 2.82467 0.00028 0.00000 -0.01988 -0.01991 2.80476 D73 -0.32395 0.00014 0.00000 -0.01902 -0.01921 -0.34316 D74 0.13742 -0.00031 0.00000 -0.15473 -0.15452 -0.01710 D75 2.31948 -0.00006 0.00000 -0.16556 -0.16579 2.15369 D76 -1.91512 -0.00008 0.00000 -0.16888 -0.16849 -2.08361 D77 -2.03159 -0.00047 0.00000 -0.16507 -0.16464 -2.19623 D78 0.15047 -0.00021 0.00000 -0.17590 -0.17590 -0.02544 D79 2.19905 -0.00024 0.00000 -0.17922 -0.17860 2.02045 D80 2.20715 -0.00046 0.00000 -0.16598 -0.16612 2.04103 D81 -1.89398 -0.00021 0.00000 -0.17681 -0.17739 -2.07137 D82 0.15461 -0.00023 0.00000 -0.18013 -0.18009 -0.02548 D83 0.15016 -0.00009 0.00000 -0.01748 -0.01786 0.13229 D84 -2.99890 -0.00025 0.00000 -0.01959 -0.02001 -3.01892 D85 -0.13814 0.00003 0.00000 0.00524 0.00532 -0.13282 D86 3.00970 0.00015 0.00000 0.00448 0.00470 3.01441 Item Value Threshold Converged? Maximum Force 0.003643 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.312122 0.001800 NO RMS Displacement 0.063510 0.001200 NO Predicted change in Energy=-2.278838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906609 -0.650724 1.488613 2 6 0 1.352383 -1.314609 0.393742 3 6 0 1.303672 1.404124 0.340151 4 6 0 0.877006 0.745950 1.475445 5 1 0 0.357206 -1.178764 2.243537 6 1 0 0.313158 1.268518 2.222827 7 6 0 -0.261261 -0.712748 -1.028667 8 1 0 0.162941 -1.332586 -1.782460 9 6 0 -0.293994 0.676902 -1.031265 10 1 0 0.073370 1.320949 -1.795473 11 1 0 1.134256 2.460641 0.247222 12 1 0 1.218483 -2.378797 0.340201 13 6 0 2.429519 0.827766 -0.499041 14 1 0 2.384795 1.204404 -1.511804 15 1 0 3.356057 1.195184 -0.070153 16 6 0 2.449405 -0.732420 -0.479460 17 1 0 2.388924 -1.134002 -1.481940 18 1 0 3.394892 -1.067898 -0.065941 19 6 0 -1.369095 -1.186072 -0.167797 20 6 0 -1.421297 1.108065 -0.175561 21 8 0 -1.952045 -0.049088 0.388555 22 8 0 -1.757346 -2.285801 0.076740 23 8 0 -1.860631 2.190992 0.056777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355803 0.000000 3 C 2.387262 2.719697 0.000000 4 C 1.397050 2.375283 1.379901 0.000000 5 H 1.072651 2.104892 3.345143 2.136511 0.000000 6 H 2.138865 3.331379 2.131660 1.072186 2.447766 7 C 2.775692 2.233680 2.967124 3.113523 3.362586 8 H 3.423142 2.480111 3.646413 3.929904 4.033615 9 C 3.090926 2.950817 2.227593 2.767598 3.819932 10 H 3.920077 3.657145 2.466060 3.416922 4.758438 11 H 3.357598 3.784384 1.074042 2.124823 4.223073 12 H 2.098179 1.073914 3.783880 3.342070 2.409267 13 C 2.907913 2.558722 1.517881 2.513083 3.980248 14 H 3.824792 3.323012 2.153707 3.377464 4.888066 15 H 3.440483 3.244837 2.103399 2.955737 4.470111 16 C 2.502040 1.518184 2.559157 2.911987 3.462836 17 H 3.354847 2.150632 3.307547 3.816574 4.243708 18 H 2.963481 2.108084 3.263281 3.464919 3.817527 19 C 2.865157 2.781778 3.756436 3.387909 2.965586 20 C 3.358863 3.726494 2.789098 2.852918 3.774214 21 O 3.121537 3.538476 3.565650 3.133200 3.170136 22 O 3.429799 3.273243 4.801538 4.252964 3.223642 23 O 4.217004 4.767205 3.272962 3.405205 4.588679 6 7 8 9 10 6 H 0.000000 7 C 3.850660 0.000000 8 H 4.778141 1.064120 0.000000 9 C 3.362701 1.390039 2.193429 0.000000 10 H 4.025790 2.199067 2.655079 1.064785 0.000000 11 H 2.449158 3.694017 4.410401 2.618425 2.568459 12 H 4.203190 2.615178 2.591219 3.675025 4.422727 13 C 3.475890 3.145470 3.384030 2.779126 2.734118 14 H 4.271213 3.303105 3.383225 2.772199 2.331682 15 H 3.810823 4.200469 4.417873 3.809885 3.710604 16 C 3.983674 2.765813 2.699246 3.133196 3.404961 17 H 4.879160 2.721468 2.254939 3.268108 3.389230 18 H 4.493816 3.797423 3.669060 4.193335 4.441889 19 C 3.817077 1.480685 2.230636 2.317777 3.318914 20 C 2.964177 2.321387 3.323961 1.479508 2.214377 21 O 3.198716 2.303847 3.291479 2.300453 3.278610 22 O 4.639598 2.436122 2.837736 3.485210 4.457056 23 O 3.204386 3.488249 4.460184 2.435293 2.815700 11 12 13 14 15 11 H 0.000000 12 H 4.841064 0.000000 13 C 2.213796 3.528879 0.000000 14 H 2.497229 4.198754 1.081455 0.000000 15 H 2.576530 4.184609 1.085087 1.738330 0.000000 16 C 3.528926 2.213046 1.560436 2.195722 2.169148 17 H 4.181585 2.497928 2.194601 2.338600 2.890258 18 H 4.202277 2.572968 2.170959 2.876485 2.263419 19 C 4.442694 2.894169 4.312161 4.648916 5.292162 20 C 2.922167 4.403710 3.874531 4.034993 4.779311 21 O 3.980449 3.934733 4.555744 4.898039 5.471249 22 O 5.560498 2.988916 5.249349 5.644673 6.187546 23 O 3.013027 5.517631 4.535714 4.632219 5.312399 16 17 18 19 20 16 C 0.000000 17 H 1.081616 0.000000 18 H 1.085121 1.738215 0.000000 19 C 3.857963 3.981506 4.766541 0.000000 20 C 4.296752 4.609911 5.286067 2.294744 0.000000 21 O 4.537968 4.849721 5.462075 1.393589 1.392452 22 O 4.518750 4.576863 5.296149 1.191613 3.419783 23 O 5.235485 5.610878 6.185139 3.420030 1.191523 21 22 23 21 O 0.000000 22 O 2.266720 0.000000 23 O 2.266362 4.478029 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 0.816978 -0.684877 1.441226 2 6 0 1.243353 -1.359334 0.345091 3 6 0 1.283672 1.359701 0.300649 4 6 0 0.833080 0.712054 1.432748 5 1 0 0.248853 -1.197181 2.193130 6 1 0 0.284881 1.250288 2.180654 7 6 0 -0.346442 -0.700297 -1.078829 8 1 0 0.059020 -1.331161 -1.833788 9 6 0 -0.333723 0.689682 -1.076769 10 1 0 0.056275 1.323913 -1.837965 11 1 0 1.149102 2.421497 0.210942 12 1 0 1.074860 -2.418391 0.287631 13 6 0 2.392022 0.749636 -0.538006 14 1 0 2.361989 1.130905 -1.549578 15 1 0 3.329077 1.085130 -0.105820 16 6 0 2.360848 -0.810422 -0.523693 17 1 0 2.289601 -1.206472 -1.527665 18 1 0 3.293898 -1.178013 -0.109226 19 6 0 -1.471156 -1.140007 -0.222031 20 6 0 -1.448314 1.154623 -0.222100 21 8 0 -2.017916 0.013571 0.336897 22 8 0 -1.895718 -2.227261 0.017900 23 8 0 -1.852549 2.250557 0.012950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359540 0.8909382 0.6700221 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 823.7701085849 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= 2.98D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.008779 0.001245 0.007021 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) = -605.609464178 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0020 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 -0.006778122 0.008963411 0.011829224 2 6 0.004474418 -0.008549229 -0.014316301 3 6 -0.004380426 -0.004523332 0.004135244 4 6 0.002337325 0.002088450 -0.007105279 5 1 0.001217878 0.000252047 0.001018108 6 1 0.000882378 0.000654139 -0.000036473 7 6 -0.000866801 0.020920320 0.002415144 8 1 -0.000551340 -0.001566080 0.000525169 9 6 0.000405111 -0.016462790 -0.000485007 10 1 0.001220184 0.000151037 -0.000046934 11 1 -0.000886060 -0.000168276 0.000575033 12 1 -0.000263730 -0.000266700 -0.000603365 13 6 0.000977715 -0.000669358 0.001727795 14 1 -0.000449124 0.000089611 -0.000015137 15 1 0.000336584 -0.000212958 -0.000155845 16 6 0.000864267 0.000449399 0.000658542 17 1 0.000365329 -0.000023572 0.000264352 18 1 0.000071764 0.000436860 0.000167402 19 6 0.000619324 -0.001265638 -0.001155150 20 6 -0.000507573 -0.000012181 -0.000560724 21 8 0.001453679 -0.000367784 0.000755340 22 8 -0.000348960 -0.000782615 0.000188583 23 8 -0.000193821 0.000865240 0.000220280 ------------------------------------------------------------------- Cartesian Forces: Max 0.020920320 RMS 0.004539524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013548029 RMS 0.001850450 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05447 -0.01134 0.00131 0.00899 0.01080 Eigenvalues --- 0.01378 0.01764 0.01865 0.02162 0.02688 Eigenvalues --- 0.02748 0.02900 0.03094 0.03634 0.04254 Eigenvalues --- 0.04447 0.04557 0.04601 0.04749 0.04852 Eigenvalues --- 0.05164 0.05433 0.05601 0.06080 0.07365 Eigenvalues --- 0.07677 0.07985 0.08222 0.08709 0.09382 Eigenvalues --- 0.09996 0.11903 0.12466 0.12570 0.13111 Eigenvalues --- 0.17279 0.18156 0.18469 0.21306 0.23148 Eigenvalues --- 0.23871 0.25063 0.25798 0.25974 0.26750 Eigenvalues --- 0.29784 0.33295 0.33585 0.36715 0.37071 Eigenvalues --- 0.37815 0.37829 0.38052 0.38072 0.38214 Eigenvalues --- 0.38368 0.38467 0.40303 0.40398 0.41429 Eigenvalues --- 0.61842 1.03480 1.04815 Eigenvectors required to have negative eigenvalues: R4 R8 D6 D34 R13 1 0.57066 0.54885 -0.16500 0.15265 -0.14554 D60 D58 D33 D20 D22 1 -0.13981 0.12438 0.12128 0.11362 0.11121 RFO step: Lambda0=1.413917286D-05 Lambda=-1.14824474D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09002599 RMS(Int)= 0.00272558 Iteration 2 RMS(Cart)= 0.00335186 RMS(Int)= 0.00088417 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00088417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56210 0.01355 0.00000 0.10997 0.11034 2.67243 R2 2.64004 -0.00234 0.00000 -0.00532 -0.00594 2.63410 R3 2.02702 -0.00003 0.00000 -0.00031 -0.00031 2.02671 R4 4.22104 -0.00033 0.00000 -0.17027 -0.16943 4.05162 R5 2.02940 0.00033 0.00000 0.00303 0.00303 2.03243 R6 2.86895 -0.00100 0.00000 -0.00906 -0.00902 2.85993 R7 2.60764 -0.00726 0.00000 -0.02756 -0.02852 2.57911 R8 4.20954 -0.00054 0.00000 -0.11861 -0.11886 4.09068 R9 2.02965 -0.00008 0.00000 0.00069 0.00069 2.03033 R10 2.86838 0.00038 0.00000 0.00491 0.00469 2.87306 R11 2.02614 -0.00017 0.00000 0.00088 0.00088 2.02701 R12 2.01089 0.00032 0.00000 -0.00109 -0.00109 2.00981 R13 2.62679 -0.01330 0.00000 -0.06548 -0.06510 2.56169 R14 2.79809 -0.00015 0.00000 -0.00264 -0.00279 2.79530 R15 2.01215 0.00055 0.00000 0.00232 0.00232 2.01447 R16 2.79586 0.00058 0.00000 0.00228 0.00220 2.79807 R17 2.04365 0.00006 0.00000 0.00159 0.00159 2.04524 R18 2.05052 0.00015 0.00000 0.00118 0.00118 2.05170 R19 2.94880 -0.00175 0.00000 -0.01024 -0.01044 2.93835 R20 2.04396 -0.00026 0.00000 0.00059 0.00059 2.04454 R21 2.05058 -0.00001 0.00000 -0.00176 -0.00176 2.04883 R22 2.63350 -0.00117 0.00000 -0.00311 -0.00282 2.63068 R23 2.25182 0.00087 0.00000 0.00007 0.00007 2.25189 R24 2.63135 -0.00075 0.00000 -0.00241 -0.00210 2.62925 R25 2.25165 0.00090 0.00000 -0.00008 -0.00008 2.25157 A1 2.08161 -0.00315 0.00000 -0.01536 -0.01635 2.06526 A2 2.08944 0.00213 0.00000 -0.00586 -0.00891 2.08053 A3 2.08051 0.00095 0.00000 -0.00824 -0.01157 2.06893 A4 1.71609 -0.00230 0.00000 -0.01210 -0.01306 1.70303 A5 2.07658 0.00110 0.00000 -0.02507 -0.02612 2.05046 A6 2.11096 -0.00089 0.00000 -0.00792 -0.00691 2.10405 A7 1.71650 0.00095 0.00000 0.05694 0.05798 1.77447 A8 1.62324 0.00132 0.00000 0.01115 0.01059 1.63382 A9 2.02798 -0.00017 0.00000 0.01220 0.01078 2.03876 A10 1.70020 0.00017 0.00000 -0.05909 -0.05912 1.64108 A11 2.08472 -0.00146 0.00000 -0.00409 -0.00456 2.08016 A12 2.09797 0.00149 0.00000 0.00693 0.00841 2.10638 A13 1.72616 0.00053 0.00000 0.01351 0.01500 1.74116 A14 1.63849 -0.00011 0.00000 0.05478 0.05257 1.69106 A15 2.02938 -0.00024 0.00000 -0.00543 -0.00626 2.02312 A16 2.06923 0.00183 0.00000 -0.00106 -0.00172 2.06751 A17 2.08498 -0.00033 0.00000 -0.00886 -0.00989 2.07509 A18 2.09860 -0.00146 0.00000 -0.00636 -0.00705 2.09154 A19 1.57695 -0.00085 0.00000 0.02021 0.02226 1.59922 A20 1.86249 0.00134 0.00000 0.01752 0.01611 1.87860 A21 1.65503 -0.00106 0.00000 -0.05989 -0.05980 1.59523 A22 2.20234 -0.00010 0.00000 -0.02904 -0.02995 2.17239 A23 2.12223 -0.00166 0.00000 0.02740 0.02770 2.14992 A24 1.87868 0.00192 0.00000 0.00986 0.01042 1.88911 A25 1.88423 0.00148 0.00000 0.01753 0.01461 1.89884 A26 1.56774 0.00011 0.00000 -0.04297 -0.04263 1.52511 A27 1.66621 -0.00210 0.00000 0.01604 0.01815 1.68436 A28 2.21169 -0.00101 0.00000 0.01940 0.02006 2.23175 A29 1.88410 0.00133 0.00000 0.00905 0.00842 1.89252 A30 2.09637 -0.00019 0.00000 -0.02358 -0.02351 2.07286 A31 1.93354 -0.00029 0.00000 -0.00561 -0.00515 1.92839 A32 1.86110 -0.00029 0.00000 -0.00595 -0.00604 1.85506 A33 1.96294 0.00105 0.00000 0.01491 0.01414 1.97708 A34 1.86245 0.00022 0.00000 -0.00552 -0.00566 1.85679 A35 1.93959 -0.00113 0.00000 -0.00653 -0.00708 1.93251 A36 1.89939 0.00047 0.00000 0.00798 0.00902 1.90840 A37 1.96213 -0.00117 0.00000 -0.01178 -0.01262 1.94951 A38 1.92869 0.00017 0.00000 -0.01236 -0.01305 1.91563 A39 1.86697 0.00079 0.00000 0.02615 0.02628 1.89325 A40 1.93786 -0.00006 0.00000 -0.02570 -0.02640 1.91146 A41 1.90181 0.00055 0.00000 0.03013 0.03060 1.93240 A42 1.86203 -0.00019 0.00000 -0.00302 -0.00269 1.85934 A43 1.85905 -0.00068 0.00000 -0.00238 -0.00310 1.85595 A44 2.28909 0.00040 0.00000 -0.00111 -0.00107 2.28802 A45 2.13499 0.00027 0.00000 0.00313 0.00312 2.13811 A46 1.85725 -0.00073 0.00000 -0.00312 -0.00351 1.85375 A47 2.28973 0.00027 0.00000 -0.00005 0.00015 2.28988 A48 2.13618 0.00047 0.00000 0.00317 0.00336 2.13955 A49 1.93566 -0.00196 0.00000 -0.00718 -0.00718 1.92848 D1 -1.13870 0.00088 0.00000 0.02017 0.02152 -1.11718 D2 -2.96091 0.00084 0.00000 -0.03230 -0.03092 -2.99183 D3 0.58217 0.00079 0.00000 0.02395 0.02434 0.60651 D4 1.73330 0.00074 0.00000 -0.10397 -0.10326 1.63004 D5 -0.08891 0.00069 0.00000 -0.15644 -0.15570 -0.24461 D6 -2.82901 0.00065 0.00000 -0.10020 -0.10044 -2.92946 D7 0.00157 -0.00007 0.00000 -0.02379 -0.02394 -0.02237 D8 2.88162 -0.00015 0.00000 -0.09340 -0.09396 2.78766 D9 -2.87182 -0.00012 0.00000 0.09933 0.09958 -2.77224 D10 0.00823 -0.00019 0.00000 0.02973 0.02956 0.03779 D11 -3.07797 -0.00029 0.00000 -0.11687 -0.11563 3.08958 D12 0.96785 -0.00018 0.00000 -0.09783 -0.09650 0.87135 D13 -0.95294 -0.00212 0.00000 -0.09081 -0.08946 -1.04239 D14 -0.96457 0.00050 0.00000 -0.13141 -0.13135 -1.09593 D15 3.08125 0.00061 0.00000 -0.11236 -0.11222 2.96903 D16 1.16047 -0.00132 0.00000 -0.10535 -0.10518 1.05529 D17 1.07800 0.00070 0.00000 -0.10922 -0.10868 0.96932 D18 -1.15936 0.00082 0.00000 -0.09017 -0.08955 -1.24891 D19 -3.08015 -0.00112 0.00000 -0.08315 -0.08251 3.12053 D20 -0.54045 -0.00015 0.00000 0.00802 0.00772 -0.53273 D21 -2.71631 0.00066 0.00000 0.05983 0.06004 -2.65626 D22 1.54645 0.00036 0.00000 0.05512 0.05542 1.60187 D23 1.23224 -0.00221 0.00000 -0.00070 -0.00233 1.22991 D24 -0.94361 -0.00139 0.00000 0.05111 0.04998 -0.89363 D25 -2.96405 -0.00169 0.00000 0.04640 0.04536 -2.91868 D26 2.99201 -0.00048 0.00000 0.07081 0.07067 3.06268 D27 0.81615 0.00033 0.00000 0.12262 0.12299 0.93914 D28 -1.20428 0.00003 0.00000 0.11791 0.11837 -1.08591 D29 1.13578 -0.00056 0.00000 0.02853 0.02591 1.16169 D30 -1.74217 -0.00066 0.00000 0.09908 0.09703 -1.64513 D31 2.96199 -0.00023 0.00000 0.00687 0.00667 2.96866 D32 0.08404 -0.00034 0.00000 0.07741 0.07780 0.16184 D33 -0.59032 -0.00086 0.00000 -0.00154 -0.00143 -0.59175 D34 2.81492 -0.00097 0.00000 0.06900 0.06970 2.88461 D35 -0.99849 -0.00159 0.00000 -0.13625 -0.13590 -1.13439 D36 3.03551 -0.00093 0.00000 -0.14396 -0.14366 2.89185 D37 0.93682 -0.00064 0.00000 -0.11640 -0.11601 0.82080 D38 -3.11868 -0.00025 0.00000 -0.11978 -0.11951 3.04500 D39 0.91532 0.00041 0.00000 -0.12750 -0.12726 0.78805 D40 -1.18338 0.00070 0.00000 -0.09993 -0.09962 -1.28300 D41 1.11603 -0.00007 0.00000 -0.12793 -0.12827 0.98776 D42 -1.13316 0.00060 0.00000 -0.13565 -0.13603 -1.26919 D43 3.05133 0.00089 0.00000 -0.10808 -0.10839 2.94295 D44 2.74503 0.00090 0.00000 0.03650 0.03636 2.78139 D45 -1.51803 0.00084 0.00000 0.02369 0.02370 -1.49433 D46 0.56258 0.00182 0.00000 0.03820 0.03906 0.60164 D47 0.98396 0.00050 0.00000 0.07126 0.07205 1.05601 D48 3.00409 0.00044 0.00000 0.05846 0.05939 3.06348 D49 -1.19848 0.00142 0.00000 0.07297 0.07475 -1.12373 D50 -0.79476 0.00000 0.00000 0.02853 0.02876 -0.76600 D51 1.22537 -0.00006 0.00000 0.01572 0.01610 1.24147 D52 -2.97720 0.00092 0.00000 0.03024 0.03145 -2.94575 D53 0.02192 -0.00131 0.00000 0.10750 0.10943 0.13134 D54 1.83278 -0.00044 0.00000 0.07434 0.07434 1.90712 D55 -1.76074 -0.00007 0.00000 0.07879 0.07932 -1.68142 D56 -1.77849 -0.00123 0.00000 0.08018 0.08181 -1.69668 D57 0.03237 -0.00035 0.00000 0.04703 0.04672 0.07910 D58 2.72204 0.00001 0.00000 0.05147 0.05170 2.77374 D59 1.78149 -0.00127 0.00000 0.05122 0.05278 1.83427 D60 -2.69083 -0.00040 0.00000 0.01807 0.01769 -2.67314 D61 -0.00116 -0.00003 0.00000 0.02251 0.02267 0.02151 D62 1.82894 0.00093 0.00000 0.00421 0.00307 1.83201 D63 -1.30186 0.00119 0.00000 0.04393 0.04296 -1.25890 D64 -2.82423 -0.00094 0.00000 -0.00582 -0.00618 -2.83041 D65 0.32816 -0.00068 0.00000 0.03389 0.03370 0.36186 D66 -0.07783 -0.00050 0.00000 0.00546 0.00578 -0.07206 D67 3.07455 -0.00024 0.00000 0.04517 0.04566 3.12021 D68 -1.85565 -0.00055 0.00000 -0.06959 -0.06810 -1.92374 D69 1.27962 -0.00090 0.00000 -0.06876 -0.06740 1.21222 D70 0.07977 0.00054 0.00000 -0.04255 -0.04310 0.03667 D71 -3.06815 0.00018 0.00000 -0.04172 -0.04241 -3.11055 D72 2.80476 0.00059 0.00000 -0.02605 -0.02629 2.77846 D73 -0.34316 0.00023 0.00000 -0.02521 -0.02560 -0.36876 D74 -0.01710 0.00041 0.00000 -0.02354 -0.02346 -0.04057 D75 2.15369 -0.00029 0.00000 -0.06822 -0.06832 2.08537 D76 -2.08361 -0.00023 0.00000 -0.06857 -0.06894 -2.15255 D77 -2.19623 0.00087 0.00000 -0.02239 -0.02186 -2.21809 D78 -0.02544 0.00017 0.00000 -0.06707 -0.06671 -0.09215 D79 2.02045 0.00024 0.00000 -0.06742 -0.06734 1.95311 D80 2.04103 0.00098 0.00000 -0.01672 -0.01629 2.02474 D81 -2.07137 0.00028 0.00000 -0.06140 -0.06114 -2.13251 D82 -0.02548 0.00035 0.00000 -0.06174 -0.06177 -0.08725 D83 0.13229 0.00061 0.00000 -0.03479 -0.03529 0.09700 D84 -3.01892 0.00038 0.00000 -0.07021 -0.07096 -3.08988 D85 -0.13282 -0.00062 0.00000 0.04839 0.04858 -0.08424 D86 3.01441 -0.00031 0.00000 0.04766 0.04797 3.06238 Item Value Threshold Converged? Maximum Force 0.013548 0.000450 NO RMS Force 0.001850 0.000300 NO Maximum Displacement 0.403784 0.001800 NO RMS Displacement 0.090023 0.001200 NO Predicted change in Energy=-5.051282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831029 -0.571119 1.480707 2 6 0 1.294978 -1.299591 0.360880 3 6 0 1.316537 1.415078 0.281487 4 6 0 0.838044 0.821140 1.413293 5 1 0 0.168155 -1.047113 2.176594 6 1 0 0.208262 1.375580 2.081534 7 6 0 -0.212835 -0.672811 -1.028539 8 1 0 0.248110 -1.214055 -1.819559 9 6 0 -0.290969 0.679153 -0.967613 10 1 0 0.021142 1.386415 -1.701607 11 1 0 1.181703 2.472554 0.147654 12 1 0 1.153591 -2.365744 0.369061 13 6 0 2.458243 0.786460 -0.501356 14 1 0 2.471114 1.158991 -1.517435 15 1 0 3.374969 1.135069 -0.035677 16 6 0 2.431421 -0.768137 -0.485560 17 1 0 2.337653 -1.138365 -1.497836 18 1 0 3.363167 -1.163909 -0.097379 19 6 0 -1.283024 -1.237188 -0.177522 20 6 0 -1.395622 1.043468 -0.051421 21 8 0 -1.905010 -0.154915 0.438714 22 8 0 -1.593116 -2.365986 0.045375 23 8 0 -1.830537 2.105012 0.270450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414189 0.000000 3 C 2.370406 2.715915 0.000000 4 C 1.393908 2.411195 1.364808 0.000000 5 H 1.072488 2.151811 3.312491 2.126441 0.000000 6 H 2.130369 3.361271 2.114238 1.072649 2.424889 7 C 2.719616 2.144024 2.900763 3.049390 3.249328 8 H 3.412465 2.420240 3.531043 3.865407 4.000438 9 C 2.969230 2.862787 2.164696 2.638852 3.616189 10 H 3.822954 3.618168 2.368866 3.269474 4.580842 11 H 3.341250 3.779864 1.074406 2.108817 4.187115 12 H 2.135528 1.075518 3.785344 3.368415 2.444800 13 C 2.901624 2.539340 1.520360 2.508411 3.972142 14 H 3.830406 3.309983 2.152846 3.371976 4.880201 15 H 3.417913 3.226638 2.101462 2.938376 4.465391 16 C 2.542887 1.513409 2.568609 2.944536 3.505320 17 H 3.385765 2.137286 3.275475 3.816171 4.268078 18 H 3.041953 2.122691 3.314122 3.549478 3.923353 19 C 2.768139 2.634362 3.742048 3.356536 2.771987 20 C 3.148378 3.591551 2.757667 2.680313 3.432197 21 O 2.957175 3.399450 3.587194 3.070314 2.848553 22 O 3.340390 3.094807 4.776847 4.235506 3.063265 23 O 3.963627 4.622591 3.221833 3.174231 4.190948 6 7 8 9 10 6 H 0.000000 7 C 3.747770 0.000000 8 H 4.682555 1.063545 0.000000 9 C 3.167260 1.355590 2.144914 0.000000 10 H 3.787781 2.179031 2.613020 1.066011 0.000000 11 H 2.427103 3.636137 4.281660 2.574659 2.438517 12 H 4.221814 2.585814 2.633694 3.625583 4.432697 13 C 3.475744 3.089021 3.259510 2.790533 2.782086 14 H 4.256758 3.286046 3.265635 2.856860 2.467388 15 H 3.816865 4.138423 4.298588 3.809916 3.753218 16 C 4.015960 2.701111 2.597160 3.120646 3.454028 17 H 4.864783 2.634762 2.115519 3.239469 3.432530 18 H 4.598923 3.727738 3.559775 4.184124 4.499648 19 C 3.762157 1.479208 2.245261 2.297995 3.302572 20 C 2.689282 2.302033 3.305235 1.480672 2.201805 21 O 3.083373 2.298804 3.295072 2.297510 3.265996 22 O 4.624956 2.434196 2.862698 3.463323 4.442780 23 O 2.822906 3.467078 4.439045 2.436420 2.798947 11 12 13 14 15 11 H 0.000000 12 H 4.843443 0.000000 13 C 2.212166 3.520814 0.000000 14 H 2.482045 4.209333 1.082294 0.000000 15 H 2.575440 4.165816 1.085713 1.735837 0.000000 16 C 3.530557 2.217109 1.554909 2.186358 2.171376 17 H 4.133110 2.528589 2.170822 2.301313 2.895244 18 H 4.247669 2.558163 2.187699 2.864992 2.299836 19 C 4.465738 2.740344 4.265806 4.650871 5.229209 20 C 2.953731 4.277618 3.888543 4.136930 4.771496 21 O 4.064001 3.774607 4.561567 4.970244 5.455940 22 O 5.578670 2.765714 5.162397 5.602303 6.078308 23 O 3.037064 5.376096 4.552790 4.753492 5.303942 16 17 18 19 20 16 C 0.000000 17 H 1.081926 0.000000 18 H 1.084192 1.735976 0.000000 19 C 3.756594 3.855165 4.647460 0.000000 20 C 4.256365 4.559589 5.246017 2.286913 0.000000 21 O 4.476042 4.766297 5.390654 1.392095 1.391341 22 O 4.362557 4.397669 5.101971 1.191648 3.416541 23 O 5.195269 5.569573 6.147821 3.416249 1.191482 21 22 23 21 O 0.000000 22 O 2.267340 0.000000 23 O 2.267406 4.482952 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 0.641844 -0.507276 1.484050 2 6 0 1.110931 -1.333315 0.436411 3 6 0 1.311217 1.364190 0.192393 4 6 0 0.741812 0.874713 1.332082 5 1 0 -0.082881 -0.895994 2.172457 6 1 0 0.117822 1.508546 1.931637 7 6 0 -0.285111 -0.705867 -1.064994 8 1 0 0.177315 -1.324096 -1.796489 9 6 0 -0.278756 0.649458 -1.090982 10 1 0 0.113070 1.287592 -1.849690 11 1 0 1.251393 2.417150 -0.012658 12 1 0 0.900882 -2.386054 0.502433 13 6 0 2.446182 0.617709 -0.490334 14 1 0 2.531657 0.922652 -1.525256 15 1 0 3.360133 0.938656 0.000031 16 6 0 2.318476 -0.928079 -0.380918 17 1 0 2.249593 -1.356172 -1.372157 18 1 0 3.203123 -1.354472 0.078495 19 6 0 -1.428957 -1.147666 -0.237657 20 6 0 -1.400208 1.138983 -0.257254 21 8 0 -2.008661 0.008091 0.278188 22 8 0 -1.821482 -2.238651 0.037479 23 8 0 -1.780693 2.243695 -0.023866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2545821 0.9330103 0.6885785 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 832.8353606547 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= 2.96D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999495 0.025948 0.016760 0.007411 Ang= 3.64 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) = -605.603406435 A.U. after 15 cycles NFock= 15 Conv=0.56D-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 0.006958104 -0.003607959 -0.021130293 2 6 -0.010252214 0.015000842 0.023180260 3 6 0.000753857 0.002637228 -0.016559519 4 6 -0.004907234 -0.020664963 0.014296860 5 1 0.006775690 -0.002381071 0.004072884 6 1 0.004635885 0.001200454 0.002685138 7 6 0.006583626 -0.022195773 0.004690375 8 1 -0.005499301 -0.005031231 -0.000526135 9 6 0.002856265 0.035388407 0.000065410 10 1 -0.001264883 -0.002169783 -0.003338621 11 1 -0.000764903 -0.000272032 -0.000026231 12 1 -0.002715711 0.001518289 -0.003396808 13 6 0.003489414 0.003883538 0.003083426 14 1 -0.001265509 0.000323602 0.000218334 15 1 0.000344346 -0.000771916 0.000131025 16 6 0.000256808 0.000101589 -0.001578199 17 1 0.002103391 -0.002274482 0.001016500 18 1 0.000578853 0.002746576 0.001983140 19 6 -0.001411479 -0.005468820 -0.004329260 20 6 -0.004832249 0.001462484 -0.006107153 21 8 0.001793987 0.000775001 0.001304411 22 8 -0.003096514 -0.001409244 -0.000580596 23 8 -0.001120231 0.001209264 0.000845052 ------------------------------------------------------------------- Cartesian Forces: Max 0.035388407 RMS 0.008096491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026129634 RMS 0.003927844 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05588 -0.00060 0.00131 0.01033 0.01201 Eigenvalues --- 0.01714 0.01836 0.01863 0.02172 0.02675 Eigenvalues --- 0.02773 0.03055 0.03128 0.03651 0.04246 Eigenvalues --- 0.04447 0.04580 0.04617 0.04780 0.04879 Eigenvalues --- 0.05170 0.05467 0.05606 0.06091 0.07400 Eigenvalues --- 0.07781 0.08203 0.08485 0.08805 0.09379 Eigenvalues --- 0.10007 0.11789 0.11921 0.12263 0.13100 Eigenvalues --- 0.17292 0.18096 0.18700 0.21390 0.23191 Eigenvalues --- 0.23946 0.25053 0.25858 0.25995 0.26730 Eigenvalues --- 0.30015 0.33532 0.35201 0.36716 0.37073 Eigenvalues --- 0.37827 0.37830 0.38073 0.38084 0.38220 Eigenvalues --- 0.38371 0.38467 0.40309 0.40396 0.42669 Eigenvalues --- 0.61801 1.03484 1.04831 Eigenvectors required to have negative eigenvalues: R4 R8 D60 R13 D6 1 0.59363 0.55830 -0.14860 -0.14424 -0.13790 D34 D33 D46 D3 D72 1 0.13303 0.11982 -0.11608 -0.11504 0.11372 RFO step: Lambda0=1.153284668D-03 Lambda=-1.17669204D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09385844 RMS(Int)= 0.00294955 Iteration 2 RMS(Cart)= 0.00388053 RMS(Int)= 0.00106152 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00106152 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67243 -0.02145 0.00000 -0.06497 -0.06450 2.60793 R2 2.63410 -0.00714 0.00000 0.00375 0.00346 2.63757 R3 2.02671 -0.00049 0.00000 -0.00053 -0.00053 2.02617 R4 4.05162 0.00454 0.00000 0.10423 0.10471 4.15633 R5 2.03243 -0.00117 0.00000 -0.00232 -0.00232 2.03011 R6 2.85993 0.00309 0.00000 0.00711 0.00711 2.86704 R7 2.57911 0.01621 0.00000 0.01035 0.00960 2.58871 R8 4.09068 0.00188 0.00000 0.10497 0.10461 4.19530 R9 2.03033 -0.00017 0.00000 -0.00047 -0.00047 2.02986 R10 2.87306 -0.00333 0.00000 -0.00576 -0.00569 2.86738 R11 2.02701 -0.00043 0.00000 -0.00049 -0.00049 2.02652 R12 2.00981 0.00057 0.00000 0.00299 0.00299 2.01280 R13 2.56169 0.02613 0.00000 0.02593 0.02604 2.58773 R14 2.79530 0.00114 0.00000 0.00797 0.00793 2.80323 R15 2.01447 0.00049 0.00000 -0.00226 -0.00226 2.01221 R16 2.79807 0.00063 0.00000 -0.00425 -0.00427 2.79379 R17 2.04524 -0.00011 0.00000 -0.00095 -0.00095 2.04429 R18 2.05170 0.00010 0.00000 -0.00119 -0.00119 2.05051 R19 2.93835 -0.00087 0.00000 0.00649 0.00657 2.94493 R20 2.04454 -0.00036 0.00000 0.00010 0.00010 2.04464 R21 2.04883 0.00020 0.00000 0.00120 0.00120 2.05003 R22 2.63068 0.00335 0.00000 0.00012 0.00021 2.63089 R23 2.25189 0.00203 0.00000 0.00014 0.00014 2.25203 R24 2.62925 0.00306 0.00000 0.00523 0.00531 2.63456 R25 2.25157 0.00171 0.00000 0.00024 0.00024 2.25182 A1 2.06526 0.00511 0.00000 0.00768 0.00719 2.07245 A2 2.08053 -0.00252 0.00000 0.01103 0.00945 2.08998 A3 2.06893 -0.00133 0.00000 0.01289 0.01100 2.07993 A4 1.70303 0.00780 0.00000 -0.00158 -0.00251 1.70052 A5 2.05046 -0.00117 0.00000 0.02332 0.02239 2.07285 A6 2.10405 -0.00069 0.00000 -0.01019 -0.00932 2.09473 A7 1.77447 -0.00265 0.00000 -0.04069 -0.03879 1.73569 A8 1.63382 -0.00243 0.00000 0.02148 0.02031 1.65413 A9 2.03876 0.00057 0.00000 -0.00469 -0.00453 2.03423 A10 1.64108 0.00434 0.00000 0.05423 0.05345 1.69452 A11 2.08016 0.00392 0.00000 -0.00061 -0.00074 2.07942 A12 2.10638 -0.00567 0.00000 -0.00437 -0.00316 2.10322 A13 1.74116 -0.00312 0.00000 -0.01954 -0.01740 1.72376 A14 1.69106 0.00190 0.00000 -0.05208 -0.05398 1.63707 A15 2.02312 0.00036 0.00000 0.01118 0.01021 2.03333 A16 2.06751 -0.00148 0.00000 0.00779 0.00688 2.07439 A17 2.07509 0.00104 0.00000 0.00594 0.00552 2.08061 A18 2.09154 0.00098 0.00000 0.00215 0.00196 2.09351 A19 1.59922 0.00018 0.00000 -0.02612 -0.02354 1.57567 A20 1.87860 -0.00253 0.00000 0.00131 -0.00212 1.87648 A21 1.59523 0.00492 0.00000 0.05022 0.05110 1.64633 A22 2.17239 0.00274 0.00000 0.02803 0.02744 2.19983 A23 2.14992 -0.00317 0.00000 -0.03147 -0.03134 2.11859 A24 1.88911 -0.00074 0.00000 -0.00672 -0.00637 1.88274 A25 1.89884 -0.00525 0.00000 -0.00782 -0.01245 1.88639 A26 1.52511 0.00120 0.00000 0.02126 0.02266 1.54777 A27 1.68436 0.00724 0.00000 -0.04749 -0.04461 1.63975 A28 2.23175 0.00242 0.00000 -0.00717 -0.00677 2.22498 A29 1.89252 -0.00375 0.00000 0.00046 -0.00025 1.89227 A30 2.07286 0.00031 0.00000 0.02019 0.02023 2.09309 A31 1.92839 -0.00081 0.00000 -0.00230 -0.00189 1.92650 A32 1.85506 0.00156 0.00000 0.01524 0.01520 1.87026 A33 1.97708 -0.00167 0.00000 -0.01302 -0.01369 1.96339 A34 1.85679 0.00009 0.00000 0.00420 0.00408 1.86087 A35 1.93251 0.00236 0.00000 0.00444 0.00355 1.93606 A36 1.90840 -0.00149 0.00000 -0.00721 -0.00588 1.90252 A37 1.94951 0.00141 0.00000 0.01594 0.01466 1.96417 A38 1.91563 0.00008 0.00000 0.01446 0.01396 1.92959 A39 1.89325 -0.00056 0.00000 -0.02908 -0.02873 1.86452 A40 1.91146 0.00089 0.00000 0.02263 0.02171 1.93317 A41 1.93240 -0.00209 0.00000 -0.02722 -0.02627 1.90614 A42 1.85934 0.00020 0.00000 0.00242 0.00264 1.86198 A43 1.85595 -0.00200 0.00000 0.00010 -0.00048 1.85547 A44 2.28802 0.00262 0.00000 0.00084 0.00097 2.28899 A45 2.13811 -0.00058 0.00000 0.00031 0.00040 2.13851 A46 1.85375 0.00008 0.00000 -0.00084 -0.00130 1.85245 A47 2.28988 0.00074 0.00000 0.00277 0.00300 2.29288 A48 2.13955 -0.00083 0.00000 -0.00192 -0.00170 2.13785 A49 1.92848 0.00635 0.00000 0.00328 0.00318 1.93166 D1 -1.11718 0.00068 0.00000 -0.02642 -0.02427 -1.14145 D2 -2.99183 -0.00046 0.00000 0.01494 0.01608 -2.97575 D3 0.60651 0.00246 0.00000 -0.00429 -0.00398 0.60254 D4 1.63004 0.00387 0.00000 0.06334 0.06466 1.69470 D5 -0.24461 0.00274 0.00000 0.10471 0.10501 -0.13960 D6 -2.92946 0.00566 0.00000 0.08548 0.08496 -2.84450 D7 -0.02237 0.00041 0.00000 0.01714 0.01710 -0.00527 D8 2.78766 0.00235 0.00000 0.06947 0.06880 2.85646 D9 -2.77224 -0.00248 0.00000 -0.07160 -0.07097 -2.84320 D10 0.03779 -0.00054 0.00000 -0.01927 -0.01926 0.01853 D11 3.08958 0.00221 0.00000 0.14277 0.14357 -3.05004 D12 0.87135 -0.00015 0.00000 0.12297 0.12415 0.99550 D13 -1.04239 -0.00071 0.00000 0.11251 0.11313 -0.92927 D14 -1.09593 0.00271 0.00000 0.15578 0.15616 -0.93977 D15 2.96903 0.00036 0.00000 0.13598 0.13674 3.10577 D16 1.05529 -0.00020 0.00000 0.12552 0.12572 1.18100 D17 0.96932 0.00217 0.00000 0.14924 0.14947 1.11879 D18 -1.24891 -0.00018 0.00000 0.12944 0.13006 -1.11886 D19 3.12053 -0.00075 0.00000 0.11898 0.11903 -3.04363 D20 -0.53273 -0.00315 0.00000 -0.03555 -0.03602 -0.56874 D21 -2.65626 -0.00527 0.00000 -0.08481 -0.08438 -2.74064 D22 1.60187 -0.00524 0.00000 -0.07925 -0.07879 1.52308 D23 1.22991 0.00441 0.00000 -0.02605 -0.02835 1.20156 D24 -0.89363 0.00228 0.00000 -0.07531 -0.07671 -0.97034 D25 -2.91868 0.00232 0.00000 -0.06975 -0.07112 -2.98980 D26 3.06268 0.00019 0.00000 -0.06171 -0.06247 3.00020 D27 0.93914 -0.00194 0.00000 -0.11097 -0.11084 0.82830 D28 -1.08591 -0.00190 0.00000 -0.10541 -0.10524 -1.19115 D29 1.16169 0.00080 0.00000 -0.02948 -0.03217 1.12951 D30 -1.64513 -0.00116 0.00000 -0.08307 -0.08497 -1.73011 D31 2.96866 0.00055 0.00000 -0.02028 -0.02069 2.94797 D32 0.16184 -0.00141 0.00000 -0.07387 -0.07349 0.08835 D33 -0.59175 -0.00308 0.00000 -0.00083 -0.00084 -0.59259 D34 2.88461 -0.00505 0.00000 -0.05442 -0.05364 2.83097 D35 -1.13439 0.00712 0.00000 0.15514 0.15528 -0.97911 D36 2.89185 0.00517 0.00000 0.15604 0.15630 3.04815 D37 0.82080 0.00467 0.00000 0.13398 0.13457 0.95537 D38 3.04500 0.00260 0.00000 0.14626 0.14646 -3.09173 D39 0.78805 0.00065 0.00000 0.14717 0.14748 0.93553 D40 -1.28300 0.00014 0.00000 0.12510 0.12575 -1.15725 D41 0.98776 0.00244 0.00000 0.15255 0.15185 1.13961 D42 -1.26919 0.00049 0.00000 0.15345 0.15288 -1.11632 D43 2.94295 -0.00001 0.00000 0.13139 0.13115 3.07409 D44 2.78139 0.00178 0.00000 -0.05094 -0.05135 2.73003 D45 -1.49433 0.00234 0.00000 -0.03877 -0.03906 -1.53339 D46 0.60164 0.00055 0.00000 -0.04518 -0.04437 0.55728 D47 1.05601 -0.00331 0.00000 -0.08187 -0.08047 0.97555 D48 3.06348 -0.00275 0.00000 -0.06970 -0.06817 2.99531 D49 -1.12373 -0.00454 0.00000 -0.07610 -0.07348 -1.19721 D50 -0.76600 -0.00086 0.00000 -0.03465 -0.03441 -0.80041 D51 1.24147 -0.00030 0.00000 -0.02248 -0.02212 1.21935 D52 -2.94575 -0.00209 0.00000 -0.02889 -0.02742 -2.97317 D53 0.13134 0.00072 0.00000 -0.14434 -0.14261 -0.01127 D54 1.90712 -0.00095 0.00000 -0.12574 -0.12593 1.78119 D55 -1.68142 -0.00367 0.00000 -0.08709 -0.08684 -1.76827 D56 -1.69668 0.00109 0.00000 -0.12529 -0.12357 -1.82026 D57 0.07910 -0.00057 0.00000 -0.10669 -0.10689 -0.02780 D58 2.77374 -0.00329 0.00000 -0.06804 -0.06781 2.70593 D59 1.83427 0.00498 0.00000 -0.09034 -0.08876 1.74551 D60 -2.67314 0.00331 0.00000 -0.07173 -0.07209 -2.74522 D61 0.02151 0.00059 0.00000 -0.03309 -0.03300 -0.01149 D62 1.83201 -0.00161 0.00000 0.01994 0.01729 1.84931 D63 -1.25890 -0.00231 0.00000 -0.00895 -0.01111 -1.27001 D64 -2.83041 0.00165 0.00000 0.01983 0.01925 -2.81116 D65 0.36186 0.00095 0.00000 -0.00905 -0.00915 0.35271 D66 -0.07206 -0.00057 0.00000 0.00154 0.00204 -0.07002 D67 3.12021 -0.00127 0.00000 -0.02734 -0.02636 3.09385 D68 -1.92374 0.00344 0.00000 0.08050 0.08313 -1.84062 D69 1.21222 0.00302 0.00000 0.08103 0.08326 1.29548 D70 0.03667 -0.00029 0.00000 0.05279 0.05207 0.08873 D71 -3.11055 -0.00071 0.00000 0.05332 0.05220 -3.05836 D72 2.77846 -0.00196 0.00000 0.07982 0.08018 2.85865 D73 -0.36876 -0.00239 0.00000 0.08036 0.08031 -0.28844 D74 -0.04057 -0.00133 0.00000 0.04854 0.04866 0.00810 D75 2.08537 0.00032 0.00000 0.09298 0.09265 2.17802 D76 -2.15255 -0.00013 0.00000 0.09354 0.09309 -2.05946 D77 -2.21809 -0.00084 0.00000 0.05798 0.05870 -2.15939 D78 -0.09215 0.00081 0.00000 0.10242 0.10268 0.01054 D79 1.95311 0.00036 0.00000 0.10299 0.10313 2.05624 D80 2.02474 -0.00143 0.00000 0.05461 0.05521 2.07994 D81 -2.13251 0.00022 0.00000 0.09905 0.09919 -2.03331 D82 -0.08725 -0.00023 0.00000 0.09961 0.09964 0.01239 D83 0.09700 0.00086 0.00000 0.03352 0.03253 0.12952 D84 -3.08988 0.00160 0.00000 0.05935 0.05791 -3.03196 D85 -0.08424 -0.00054 0.00000 -0.05274 -0.05190 -0.13613 D86 3.06238 -0.00017 0.00000 -0.05323 -0.05203 3.01035 Item Value Threshold Converged? Maximum Force 0.026130 0.000450 NO RMS Force 0.003928 0.000300 NO Maximum Displacement 0.433267 0.001800 NO RMS Displacement 0.093972 0.001200 NO Predicted change in Energy=-7.090675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886919 -0.662665 1.472619 2 6 0 1.343466 -1.325993 0.351855 3 6 0 1.291356 1.393963 0.342679 4 6 0 0.859084 0.732757 1.461848 5 1 0 0.309617 -1.191262 2.205376 6 1 0 0.274640 1.250240 2.197143 7 6 0 -0.263041 -0.709267 -1.017925 8 1 0 0.136332 -1.339221 -1.778288 9 6 0 -0.286406 0.659785 -1.035831 10 1 0 0.104679 1.304728 -1.787452 11 1 0 1.107811 2.448651 0.254623 12 1 0 1.222476 -2.392034 0.296930 13 6 0 2.425447 0.831902 -0.494148 14 1 0 2.370316 1.210287 -1.506106 15 1 0 3.351595 1.208152 -0.072144 16 6 0 2.458889 -0.726091 -0.483463 17 1 0 2.430873 -1.117263 -1.491864 18 1 0 3.393574 -1.060122 -0.045697 19 6 0 -1.354371 -1.171600 -0.125888 20 6 0 -1.396404 1.119340 -0.174197 21 8 0 -1.923485 -0.025301 0.422153 22 8 0 -1.729442 -2.268387 0.150847 23 8 0 -1.826922 2.209387 0.041175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380055 0.000000 3 C 2.381187 2.720471 0.000000 4 C 1.395741 2.388548 1.369888 0.000000 5 H 1.072205 2.126626 3.334192 2.134618 0.000000 6 H 2.135188 3.344317 2.119765 1.072391 2.441766 7 C 2.743609 2.199435 2.948045 3.080239 3.309067 8 H 3.404336 2.448440 3.647311 3.913304 3.990175 9 C 3.068858 2.919841 2.220055 2.748796 3.779820 10 H 3.887235 3.609975 2.440005 3.384410 4.713240 11 H 3.348521 3.783243 1.074155 2.112712 4.206128 12 H 2.117914 1.074290 3.786900 3.354610 2.432556 13 C 2.910149 2.557912 1.517351 2.507836 3.982129 14 H 3.818536 3.307440 2.148464 3.364612 4.877398 15 H 3.458450 3.261019 2.109783 2.965087 4.494209 16 C 2.510253 1.517170 2.557395 2.910644 3.473558 17 H 3.373220 2.150656 3.312145 3.823285 4.263190 18 H 2.957461 2.105155 3.254641 3.451195 3.820382 19 C 2.799574 2.744157 3.715042 3.323682 2.864268 20 C 3.331832 3.709888 2.750752 2.813062 3.729846 21 O 3.067259 3.517060 3.515086 3.065666 3.086436 22 O 3.342270 3.220446 4.751297 4.174453 3.088535 23 O 4.202696 4.758866 3.237203 3.378370 4.562124 6 7 8 9 10 6 H 0.000000 7 C 3.803345 0.000000 8 H 4.746419 1.065125 0.000000 9 C 3.333997 1.369368 2.173930 0.000000 10 H 3.988590 2.187136 2.644154 1.064816 0.000000 11 H 2.429763 3.670294 4.407320 2.609436 2.546547 12 H 4.216083 2.601405 2.568006 3.656033 4.388641 13 C 3.470450 3.142850 3.406294 2.770774 2.698548 14 H 4.255292 3.295083 3.400700 2.753613 2.284991 15 H 3.823491 4.199594 4.442742 3.803216 3.673428 16 C 3.982772 2.773956 2.728878 3.124485 3.371486 17 H 4.884996 2.765547 2.322977 3.278638 3.371141 18 H 4.482839 3.799889 3.699918 4.180992 4.409428 19 C 3.730342 1.483403 2.231752 2.307058 3.319913 20 C 2.903925 2.310885 3.311632 1.478411 2.211381 21 O 3.099895 2.301892 3.288034 2.296756 3.280972 22 O 4.537004 2.438691 2.840074 3.473434 4.459613 23 O 3.159862 3.476487 4.444933 2.436063 2.809514 11 12 13 14 15 11 H 0.000000 12 H 4.842228 0.000000 13 C 2.216010 3.530822 0.000000 14 H 2.495522 4.188699 1.081792 0.000000 15 H 2.584604 4.198893 1.085082 1.737574 0.000000 16 C 3.528337 2.216551 1.558388 2.191621 2.169655 17 H 4.185266 2.507001 2.189682 2.328381 2.875916 18 H 4.198379 2.570030 2.172126 2.886972 2.268817 19 C 4.394694 2.882425 4.293792 4.631596 5.273729 20 C 2.867411 4.405705 3.845976 3.996302 4.749926 21 O 3.916281 3.938803 4.526324 4.866373 5.439871 22 O 5.505562 2.958115 5.224070 5.626249 6.160599 23 O 2.952197 5.526058 4.501853 4.583567 5.275638 16 17 18 19 20 16 C 0.000000 17 H 1.081977 0.000000 18 H 1.084828 1.738234 0.000000 19 C 3.855812 4.024539 4.749930 0.000000 20 C 4.285387 4.624574 5.264072 2.291834 0.000000 21 O 4.529508 4.880192 5.436989 1.392206 1.394149 22 O 4.508119 4.618637 5.267241 1.191723 3.419541 23 O 5.221154 5.616550 6.160424 3.417936 1.191611 21 22 23 21 O 0.000000 22 O 2.267750 0.000000 23 O 2.268987 4.480178 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 0.775883 -0.713777 1.420026 2 6 0 1.239179 -1.363617 0.294142 3 6 0 1.243485 1.356456 0.340427 4 6 0 0.777103 0.681851 1.437691 5 1 0 0.174383 -1.244912 2.131165 6 1 0 0.190042 1.196447 2.172928 7 6 0 -0.328743 -0.685465 -1.091226 8 1 0 0.071454 -1.308078 -1.857182 9 6 0 -0.323468 0.683856 -1.081161 10 1 0 0.094638 1.335591 -1.812093 11 1 0 1.083433 2.416347 0.270971 12 1 0 1.097209 -2.425537 0.214959 13 6 0 2.380929 0.787801 -0.487344 14 1 0 2.352274 1.187781 -1.492067 15 1 0 3.306730 1.135809 -0.041042 16 6 0 2.381955 -0.770445 -0.508364 17 1 0 2.364431 -1.140335 -1.525000 18 1 0 3.301317 -1.132915 -0.060879 19 6 0 -1.445636 -1.142788 -0.228737 20 6 0 -1.439406 1.149037 -0.230285 21 8 0 -2.000927 0.003842 0.332630 22 8 0 -1.848332 -2.236843 0.018408 23 8 0 -1.851191 2.243295 -0.000135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2416135 0.9061683 0.6775447 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 827.0463551298 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= 2.93D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999366 -0.031431 -0.011298 -0.012293 Ang= -4.08 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) = -605.609829761 A.U. after 16 cycles NFock= 16 Conv=0.43D-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 0.000142176 0.000332629 -0.005142329 2 6 -0.001990359 0.003541589 0.005513965 3 6 -0.000016841 0.000159057 -0.003316504 4 6 -0.001411873 -0.004878644 0.002337247 5 1 0.002702207 -0.000685426 0.001613438 6 1 0.001499331 0.000426482 0.000776335 7 6 0.001638525 -0.001570299 0.001373620 8 1 -0.000733360 -0.001688399 0.000724563 9 6 0.000401038 0.007111900 0.000738780 10 1 -0.000808767 -0.001050487 -0.001549418 11 1 -0.000273582 -0.000139808 -0.000117636 12 1 -0.001262556 0.000387275 -0.001128643 13 6 0.000845574 0.000657988 0.000444450 14 1 0.000172295 0.000060814 0.000114204 15 1 -0.000087026 -0.000194616 0.000454317 16 6 0.000429657 -0.001010603 -0.000118778 17 1 -0.000039641 -0.000423744 0.000231195 18 1 0.000360127 0.000748550 0.000128172 19 6 -0.000131079 -0.002073056 -0.001987356 20 6 -0.001242502 -0.000014331 -0.001857402 21 8 0.000832260 -0.000185896 0.000396826 22 8 -0.000792015 -0.000308296 -0.000258049 23 8 -0.000233589 0.000797322 0.000629001 ------------------------------------------------------------------- Cartesian Forces: Max 0.007111900 RMS 0.001779578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004512094 RMS 0.000866029 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05549 0.00094 0.00344 0.00855 0.01138 Eigenvalues --- 0.01359 0.01800 0.01914 0.02177 0.02636 Eigenvalues --- 0.02782 0.02985 0.03117 0.03762 0.04249 Eigenvalues --- 0.04492 0.04593 0.04635 0.04778 0.04897 Eigenvalues --- 0.05212 0.05461 0.05587 0.06116 0.07416 Eigenvalues --- 0.07801 0.08205 0.08586 0.09014 0.09388 Eigenvalues --- 0.10004 0.11916 0.12332 0.12473 0.13128 Eigenvalues --- 0.17307 0.18133 0.18741 0.21438 0.23187 Eigenvalues --- 0.23953 0.25074 0.25837 0.25988 0.26756 Eigenvalues --- 0.30039 0.33522 0.35701 0.36717 0.37075 Eigenvalues --- 0.37819 0.37829 0.38064 0.38076 0.38223 Eigenvalues --- 0.38372 0.38468 0.40313 0.40397 0.43304 Eigenvalues --- 0.61850 1.03493 1.04843 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D6 D60 1 0.61467 0.55772 -0.14153 -0.12429 -0.12410 D20 D3 D34 D33 D58 1 0.12167 -0.12167 0.11947 0.11742 0.11158 RFO step: Lambda0=5.726293085D-05 Lambda=-1.22658192D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02293645 RMS(Int)= 0.00050484 Iteration 2 RMS(Cart)= 0.00048997 RMS(Int)= 0.00018252 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00018252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60793 -0.00448 0.00000 -0.01374 -0.01362 2.59430 R2 2.63757 -0.00215 0.00000 0.00141 0.00157 2.63914 R3 2.02617 -0.00001 0.00000 -0.00013 -0.00013 2.02604 R4 4.15633 0.00064 0.00000 0.09297 0.09294 4.24927 R5 2.03011 -0.00018 0.00000 -0.00095 -0.00095 2.02917 R6 2.86704 0.00032 0.00000 0.00002 0.00010 2.86714 R7 2.58871 0.00310 0.00000 0.00073 0.00077 2.58948 R8 4.19530 0.00071 0.00000 -0.03100 -0.03102 4.16427 R9 2.02986 -0.00008 0.00000 0.00013 0.00013 2.02999 R10 2.86738 -0.00057 0.00000 0.00222 0.00209 2.86947 R11 2.02652 -0.00008 0.00000 -0.00043 -0.00043 2.02609 R12 2.01280 0.00021 0.00000 -0.00092 -0.00092 2.01188 R13 2.58773 0.00451 0.00000 -0.00131 -0.00136 2.58637 R14 2.80323 -0.00049 0.00000 -0.00693 -0.00692 2.79630 R15 2.01221 0.00016 0.00000 0.00144 0.00144 2.01365 R16 2.79379 0.00023 0.00000 0.00721 0.00724 2.80103 R17 2.04429 -0.00009 0.00000 -0.00028 -0.00028 2.04401 R18 2.05051 0.00003 0.00000 -0.00029 -0.00029 2.05022 R19 2.94493 -0.00044 0.00000 0.00410 0.00403 2.94896 R20 2.04464 -0.00006 0.00000 -0.00088 -0.00088 2.04376 R21 2.05003 0.00013 0.00000 0.00058 0.00058 2.05061 R22 2.63089 0.00054 0.00000 0.00557 0.00554 2.63643 R23 2.25203 0.00047 0.00000 -0.00011 -0.00011 2.25192 R24 2.63456 0.00084 0.00000 -0.00262 -0.00265 2.63191 R25 2.25182 0.00093 0.00000 -0.00002 -0.00002 2.25179 A1 2.07245 0.00083 0.00000 0.00383 0.00357 2.07602 A2 2.08998 -0.00038 0.00000 0.00679 0.00569 2.09566 A3 2.07993 -0.00015 0.00000 0.00924 0.00816 2.08809 A4 1.70052 0.00180 0.00000 -0.00332 -0.00321 1.69732 A5 2.07285 -0.00011 0.00000 0.01055 0.01011 2.08295 A6 2.09473 0.00008 0.00000 0.00665 0.00641 2.10114 A7 1.73569 -0.00069 0.00000 -0.02316 -0.02310 1.71259 A8 1.65413 -0.00059 0.00000 -0.02528 -0.02526 1.62887 A9 2.03423 -0.00021 0.00000 0.00460 0.00378 2.03802 A10 1.69452 0.00115 0.00000 0.01665 0.01681 1.71133 A11 2.07942 0.00072 0.00000 -0.00151 -0.00166 2.07776 A12 2.10322 -0.00116 0.00000 -0.00895 -0.00916 2.09406 A13 1.72376 -0.00070 0.00000 -0.00256 -0.00257 1.72119 A14 1.63707 0.00035 0.00000 0.01108 0.01109 1.64816 A15 2.03333 0.00010 0.00000 0.00051 0.00047 2.03380 A16 2.07439 -0.00021 0.00000 0.00018 0.00042 2.07480 A17 2.08061 0.00026 0.00000 0.00633 0.00586 2.08647 A18 2.09351 0.00012 0.00000 0.00335 0.00290 2.09640 A19 1.57567 -0.00031 0.00000 -0.01007 -0.01000 1.56568 A20 1.87648 -0.00005 0.00000 -0.00940 -0.00951 1.86697 A21 1.64633 0.00082 0.00000 0.00185 0.00194 1.64826 A22 2.19983 0.00088 0.00000 0.01254 0.01244 2.21227 A23 2.11859 -0.00139 0.00000 -0.01073 -0.01082 2.10777 A24 1.88274 0.00026 0.00000 0.00536 0.00541 1.88815 A25 1.88639 -0.00155 0.00000 0.00636 0.00632 1.89271 A26 1.54777 0.00057 0.00000 0.02893 0.02913 1.57690 A27 1.63975 0.00176 0.00000 0.00484 0.00484 1.64459 A28 2.22498 0.00017 0.00000 -0.01510 -0.01555 2.20942 A29 1.89227 -0.00073 0.00000 -0.00444 -0.00450 1.88776 A30 2.09309 0.00032 0.00000 0.00281 0.00232 2.09541 A31 1.92650 -0.00007 0.00000 0.00721 0.00724 1.93374 A32 1.87026 0.00030 0.00000 -0.00913 -0.00907 1.86119 A33 1.96339 -0.00048 0.00000 0.00031 0.00009 1.96348 A34 1.86087 0.00001 0.00000 0.00350 0.00350 1.86436 A35 1.93606 0.00049 0.00000 0.00268 0.00274 1.93880 A36 1.90252 -0.00024 0.00000 -0.00503 -0.00503 1.89750 A37 1.96417 0.00015 0.00000 -0.00046 -0.00043 1.96374 A38 1.92959 -0.00003 0.00000 0.00086 0.00085 1.93044 A39 1.86452 0.00006 0.00000 0.00019 0.00013 1.86465 A40 1.93317 0.00016 0.00000 0.00742 0.00738 1.94056 A41 1.90614 -0.00044 0.00000 -0.00870 -0.00868 1.89746 A42 1.86198 0.00009 0.00000 0.00021 0.00024 1.86222 A43 1.85547 -0.00057 0.00000 -0.00188 -0.00192 1.85354 A44 2.28899 0.00059 0.00000 0.00366 0.00361 2.29260 A45 2.13851 -0.00003 0.00000 -0.00143 -0.00148 2.13703 A46 1.85245 -0.00036 0.00000 -0.00002 -0.00001 1.85244 A47 2.29288 0.00044 0.00000 -0.00236 -0.00239 2.29049 A48 2.13785 -0.00009 0.00000 0.00234 0.00231 2.14016 A49 1.93166 0.00136 0.00000 -0.00079 -0.00083 1.93082 D1 -1.14145 0.00037 0.00000 0.01447 0.01445 -1.12701 D2 -2.97575 0.00012 0.00000 0.04071 0.04079 -2.93496 D3 0.60254 0.00078 0.00000 -0.01579 -0.01585 0.58668 D4 1.69470 0.00143 0.00000 0.08832 0.08831 1.78300 D5 -0.13960 0.00119 0.00000 0.11456 0.11465 -0.02495 D6 -2.84450 0.00185 0.00000 0.05806 0.05801 -2.78649 D7 -0.00527 0.00004 0.00000 0.00905 0.00903 0.00376 D8 2.85646 0.00070 0.00000 0.04846 0.04851 2.90497 D9 -2.84320 -0.00098 0.00000 -0.06394 -0.06407 -2.90728 D10 0.01853 -0.00032 0.00000 -0.02453 -0.02459 -0.00606 D11 -3.05004 0.00056 0.00000 -0.00494 -0.00480 -3.05484 D12 0.99550 -0.00026 0.00000 -0.01199 -0.01189 0.98361 D13 -0.92927 -0.00082 0.00000 -0.01653 -0.01647 -0.94574 D14 -0.93977 0.00076 0.00000 -0.00065 -0.00073 -0.94050 D15 3.10577 -0.00005 0.00000 -0.00770 -0.00782 3.09796 D16 1.18100 -0.00062 0.00000 -0.01225 -0.01240 1.16861 D17 1.11879 0.00028 0.00000 -0.00603 -0.00594 1.11285 D18 -1.11886 -0.00053 0.00000 -0.01308 -0.01303 -1.13188 D19 -3.04363 -0.00110 0.00000 -0.01763 -0.01761 -3.06124 D20 -0.56874 -0.00082 0.00000 0.02995 0.02993 -0.53881 D21 -2.74064 -0.00112 0.00000 0.01990 0.01990 -2.72075 D22 1.52308 -0.00124 0.00000 0.01910 0.01910 1.54218 D23 1.20156 0.00095 0.00000 0.01207 0.01203 1.21359 D24 -0.97034 0.00065 0.00000 0.00202 0.00200 -0.96834 D25 -2.98980 0.00053 0.00000 0.00122 0.00120 -2.98860 D26 3.00020 -0.00019 0.00000 -0.02677 -0.02681 2.97339 D27 0.82830 -0.00049 0.00000 -0.03682 -0.03685 0.79146 D28 -1.19115 -0.00061 0.00000 -0.03763 -0.03765 -1.22880 D29 1.12951 0.00008 0.00000 0.00777 0.00767 1.13719 D30 -1.73011 -0.00061 0.00000 -0.03242 -0.03252 -1.76263 D31 2.94797 0.00014 0.00000 0.01446 0.01441 2.96238 D32 0.08835 -0.00055 0.00000 -0.02574 -0.02578 0.06257 D33 -0.59259 -0.00080 0.00000 -0.01362 -0.01360 -0.60619 D34 2.83097 -0.00148 0.00000 -0.05381 -0.05379 2.77718 D35 -0.97911 0.00122 0.00000 -0.00216 -0.00224 -0.98135 D36 3.04815 0.00117 0.00000 0.00096 0.00079 3.04894 D37 0.95537 0.00079 0.00000 -0.00384 -0.00396 0.95142 D38 -3.09173 0.00035 0.00000 -0.00422 -0.00423 -3.09596 D39 0.93553 0.00030 0.00000 -0.00110 -0.00119 0.93434 D40 -1.15725 -0.00008 0.00000 -0.00590 -0.00594 -1.16319 D41 1.13961 0.00028 0.00000 -0.00666 -0.00663 1.13298 D42 -1.11632 0.00023 0.00000 -0.00353 -0.00360 -1.11991 D43 3.07409 -0.00015 0.00000 -0.00834 -0.00834 3.06575 D44 2.73003 0.00058 0.00000 0.03566 0.03564 2.76568 D45 -1.53339 0.00073 0.00000 0.03845 0.03844 -1.49495 D46 0.55728 0.00034 0.00000 0.02647 0.02644 0.58371 D47 0.97555 -0.00078 0.00000 0.01092 0.01091 0.98646 D48 2.99531 -0.00063 0.00000 0.01371 0.01371 3.00902 D49 -1.19721 -0.00102 0.00000 0.00172 0.00171 -1.19550 D50 -0.80041 -0.00019 0.00000 0.00793 0.00791 -0.79250 D51 1.21935 -0.00004 0.00000 0.01072 0.01071 1.23006 D52 -2.97317 -0.00042 0.00000 -0.00127 -0.00129 -2.97446 D53 -0.01127 0.00048 0.00000 0.00821 0.00815 -0.00311 D54 1.78119 0.00002 0.00000 0.04531 0.04498 1.82617 D55 -1.76827 -0.00059 0.00000 0.00197 0.00197 -1.76629 D56 -1.82026 0.00049 0.00000 0.02313 0.02329 -1.79697 D57 -0.02780 0.00002 0.00000 0.06023 0.06012 0.03232 D58 2.70593 -0.00059 0.00000 0.01689 0.01711 2.72304 D59 1.74551 0.00148 0.00000 0.00869 0.00865 1.75415 D60 -2.74522 0.00101 0.00000 0.04579 0.04548 -2.69974 D61 -0.01149 0.00041 0.00000 0.00245 0.00247 -0.00903 D62 1.84931 -0.00014 0.00000 -0.01721 -0.01731 1.83199 D63 -1.27001 -0.00015 0.00000 -0.03556 -0.03567 -1.30568 D64 -2.81116 -0.00015 0.00000 -0.02907 -0.02899 -2.84015 D65 0.35271 -0.00016 0.00000 -0.04743 -0.04734 0.30537 D66 -0.07002 -0.00045 0.00000 -0.00891 -0.00893 -0.07894 D67 3.09385 -0.00046 0.00000 -0.02726 -0.02728 3.06657 D68 -1.84062 0.00090 0.00000 -0.00264 -0.00255 -1.84317 D69 1.29548 0.00070 0.00000 -0.01261 -0.01250 1.28298 D70 0.08873 -0.00023 0.00000 0.00514 0.00517 0.09390 D71 -3.05836 -0.00043 0.00000 -0.00483 -0.00478 -3.06314 D72 2.85865 -0.00080 0.00000 -0.03910 -0.03930 2.81935 D73 -0.28844 -0.00100 0.00000 -0.04907 -0.04925 -0.33769 D74 0.00810 -0.00039 0.00000 -0.03440 -0.03444 -0.02635 D75 2.17802 -0.00019 0.00000 -0.02796 -0.02798 2.15004 D76 -2.05946 -0.00026 0.00000 -0.02861 -0.02865 -2.08811 D77 -2.15939 -0.00031 0.00000 -0.04614 -0.04615 -2.20554 D78 0.01054 -0.00011 0.00000 -0.03970 -0.03969 -0.02915 D79 2.05624 -0.00019 0.00000 -0.04035 -0.04036 2.01588 D80 2.07994 -0.00047 0.00000 -0.04892 -0.04895 2.03099 D81 -2.03331 -0.00027 0.00000 -0.04248 -0.04249 -2.07580 D82 0.01239 -0.00034 0.00000 -0.04313 -0.04316 -0.03077 D83 0.12952 0.00044 0.00000 0.01247 0.01249 0.14202 D84 -3.03196 0.00046 0.00000 0.02894 0.02890 -3.00307 D85 -0.13613 -0.00022 0.00000 -0.01105 -0.01108 -0.14721 D86 3.01035 -0.00005 0.00000 -0.00216 -0.00218 3.00817 Item Value Threshold Converged? Maximum Force 0.004512 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.145220 0.001800 NO RMS Displacement 0.022992 0.001200 NO Predicted change in Energy=-6.435710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901487 -0.659001 1.486239 2 6 0 1.360755 -1.330143 0.380188 3 6 0 1.277271 1.390947 0.331671 4 6 0 0.861087 0.736768 1.461515 5 1 0 0.386464 -1.190674 2.261834 6 1 0 0.310294 1.263198 2.215856 7 6 0 -0.272407 -0.701246 -1.031741 8 1 0 0.137718 -1.337127 -1.780679 9 6 0 -0.289335 0.667279 -1.038756 10 1 0 0.081675 1.303161 -1.809119 11 1 0 1.094447 2.445735 0.242486 12 1 0 1.218968 -2.392390 0.312722 13 6 0 2.422474 0.829097 -0.492069 14 1 0 2.390906 1.210284 -1.503829 15 1 0 3.338398 1.200893 -0.044939 16 6 0 2.457018 -0.731000 -0.480744 17 1 0 2.413372 -1.130212 -1.484932 18 1 0 3.401945 -1.055298 -0.057111 19 6 0 -1.368404 -1.172107 -0.156123 20 6 0 -1.406609 1.119917 -0.176288 21 8 0 -1.933375 -0.028676 0.409369 22 8 0 -1.764628 -2.268975 0.088717 23 8 0 -1.832517 2.209556 0.049978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372847 0.000000 3 C 2.382546 2.722803 0.000000 4 C 1.396572 2.385594 1.370294 0.000000 5 H 1.072134 2.123508 3.344224 2.140283 0.000000 6 H 2.139322 3.346425 2.121678 1.072162 2.455484 7 C 2.778495 2.248616 2.938990 3.093383 3.394302 8 H 3.422857 2.482985 3.633592 3.916136 4.052806 9 C 3.090740 2.953962 2.203638 2.753117 3.847413 10 H 3.921933 3.655598 2.453597 3.409594 4.783803 11 H 3.350155 3.787761 1.074223 2.112121 4.219298 12 H 2.117209 1.073790 3.783834 3.352526 2.436436 13 C 2.905433 2.559374 1.518458 2.502588 3.976028 14 H 3.827938 3.326335 2.154504 3.370138 4.895162 15 H 3.426696 3.240053 2.103854 2.936304 4.444626 16 C 2.508762 1.517224 2.560173 2.910964 3.467020 17 H 3.366852 2.150964 3.308628 3.817951 4.260313 18 H 2.965009 2.105523 3.263359 3.460302 3.806437 19 C 2.848339 2.785842 3.715748 3.351297 2.987712 20 C 3.354974 3.737749 2.744939 2.823411 3.807674 21 O 3.097321 3.542028 3.511355 3.082521 3.188027 22 O 3.413686 3.276337 4.765208 4.220598 3.242278 23 O 4.215002 4.778650 3.228042 3.378912 4.623608 6 7 8 9 10 6 H 0.000000 7 C 3.839982 0.000000 8 H 4.771138 1.064638 0.000000 9 C 3.362614 1.368647 2.179556 0.000000 10 H 4.031661 2.178838 2.641035 1.065577 0.000000 11 H 2.430530 3.659976 4.395289 2.592168 2.557395 12 H 4.220300 2.625213 2.581668 3.669202 4.410526 13 C 3.461590 3.145723 3.401933 2.771093 2.727397 14 H 4.262371 3.312107 3.412156 2.773958 2.331175 15 H 3.779482 4.198788 4.438320 3.799061 3.705271 16 C 3.982073 2.784644 2.726971 3.131935 3.397741 17 H 4.883357 2.757318 2.304101 3.276381 3.385736 18 H 4.483315 3.817868 3.702066 4.190042 4.433515 19 C 3.791441 1.479738 2.221444 2.307980 3.310902 20 C 2.947989 2.309729 3.316034 1.482240 2.216914 21 O 3.156958 2.299557 3.285997 2.298758 3.279620 22 O 4.615871 2.437196 2.825226 3.474086 4.446434 23 O 3.190339 3.475173 4.451077 2.438313 2.818143 11 12 13 14 15 11 H 0.000000 12 H 4.840236 0.000000 13 C 2.217374 3.531868 0.000000 14 H 2.501352 4.201495 1.081646 0.000000 15 H 2.582162 4.187074 1.084931 1.739595 0.000000 16 C 3.531474 2.218687 1.560521 2.195372 2.167710 17 H 4.184607 2.500251 2.196531 2.340680 2.891938 18 H 4.203753 2.586500 2.167832 2.871943 2.257118 19 C 4.394690 2.898861 4.299818 4.650216 5.272331 20 C 2.861546 4.412378 3.853073 4.023886 4.747515 21 O 3.913855 3.941287 4.530098 4.888227 5.432295 22 O 5.516016 2.994537 5.240915 5.648886 6.172416 23 O 2.942780 5.527974 4.506044 4.609791 5.269229 16 17 18 19 20 16 C 0.000000 17 H 1.081512 0.000000 18 H 1.085137 1.738264 0.000000 19 C 3.864428 4.008655 4.772806 0.000000 20 C 4.294904 4.622541 5.279011 2.292431 0.000000 21 O 4.534436 4.867850 5.453182 1.395137 1.392746 22 O 4.529012 4.607476 5.309215 1.191662 3.418039 23 O 5.227681 5.615832 6.170117 3.419580 1.191599 21 22 23 21 O 0.000000 22 O 2.269412 0.000000 23 O 2.269145 4.479213 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 0.812990 -0.695470 1.437334 2 6 0 1.264992 -1.365312 0.327508 3 6 0 1.238037 1.357264 0.305016 4 6 0 0.801586 0.701009 1.425974 5 1 0 0.282402 -1.223796 2.204680 6 1 0 0.257224 1.231456 2.182167 7 6 0 -0.346240 -0.689162 -1.087775 8 1 0 0.055192 -1.326169 -1.840456 9 6 0 -0.334849 0.679424 -1.081555 10 1 0 0.053882 1.314864 -1.843499 11 1 0 1.077587 2.416422 0.225042 12 1 0 1.101700 -2.423696 0.248865 13 6 0 2.376361 0.779759 -0.517433 14 1 0 2.358809 1.171234 -1.525598 15 1 0 3.297043 1.128181 -0.061340 16 6 0 2.378597 -0.780756 -0.521106 17 1 0 2.332801 -1.169299 -1.529374 18 1 0 3.314038 -1.128621 -0.095121 19 6 0 -1.457019 -1.145618 -0.223226 20 6 0 -1.447741 1.146794 -0.221282 21 8 0 -2.001664 0.003780 0.350059 22 8 0 -1.877297 -2.236346 0.008590 23 8 0 -1.852410 2.242796 0.013089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375444 0.8976436 0.6738213 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 825.2035118980 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= 2.90D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003092 -0.004284 0.000335 Ang= 0.61 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) = -605.610227395 A.U. after 13 cycles NFock= 13 Conv=0.98D-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 0.002478503 0.000081850 -0.000395408 2 6 -0.003735695 0.002376509 -0.000621366 3 6 0.000484723 0.000671770 -0.002192867 4 6 0.000828978 -0.002716317 0.002498532 5 1 -0.000773328 0.000095078 -0.000516899 6 1 -0.000314130 -0.000094411 -0.000217687 7 6 0.000763104 -0.001817223 0.001469471 8 1 0.000066975 -0.000640148 0.000231546 9 6 -0.001659241 0.003369235 -0.001338751 10 1 0.000815243 0.000196057 0.000431178 11 1 -0.000136971 -0.000127988 -0.000180232 12 1 0.000705803 -0.000180435 0.000647043 13 6 0.000248087 -0.000258287 0.000664404 14 1 -0.000291751 0.000010680 0.000026943 15 1 0.000168737 -0.000038910 -0.000220057 16 6 0.000451236 -0.000096370 0.000402984 17 1 -0.000000841 0.000082209 -0.000061878 18 1 0.000050981 0.000027495 -0.000015704 19 6 -0.000191041 -0.000726890 -0.000731322 20 6 -0.000044874 -0.000064422 -0.000095469 21 8 0.000490808 -0.000097016 -0.000088001 22 8 -0.000045729 -0.000342761 0.000364217 23 8 -0.000359576 0.000290294 -0.000060677 ------------------------------------------------------------------- Cartesian Forces: Max 0.003735695 RMS 0.001038454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002573368 RMS 0.000431085 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05348 -0.00066 0.00520 0.01096 0.01286 Eigenvalues --- 0.01615 0.01722 0.01899 0.02168 0.02591 Eigenvalues --- 0.02798 0.02972 0.03116 0.03784 0.04280 Eigenvalues --- 0.04491 0.04591 0.04656 0.04752 0.04908 Eigenvalues --- 0.05228 0.05438 0.05589 0.06093 0.07393 Eigenvalues --- 0.07759 0.08209 0.08651 0.09020 0.09396 Eigenvalues --- 0.09944 0.11910 0.12585 0.12721 0.13150 Eigenvalues --- 0.17300 0.18143 0.18837 0.21507 0.23190 Eigenvalues --- 0.24025 0.25068 0.25828 0.26002 0.26748 Eigenvalues --- 0.30181 0.33526 0.36266 0.36720 0.37080 Eigenvalues --- 0.37821 0.37829 0.38062 0.38081 0.38232 Eigenvalues --- 0.38375 0.38469 0.40317 0.40398 0.44374 Eigenvalues --- 0.61883 1.03498 1.04863 Eigenvectors required to have negative eigenvalues: R4 R8 D6 R13 D34 1 0.58692 0.58413 -0.13747 -0.13319 0.12745 D60 D3 D58 D20 D33 1 -0.12501 -0.12366 0.11731 0.11664 0.11536 RFO step: Lambda0=1.900600151D-05 Lambda=-6.63497681D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07463875 RMS(Int)= 0.00261587 Iteration 2 RMS(Cart)= 0.00345487 RMS(Int)= 0.00067545 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00067543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59430 -0.00171 0.00000 0.00153 0.00163 2.59594 R2 2.63914 -0.00145 0.00000 -0.00478 -0.00488 2.63426 R3 2.02604 -0.00005 0.00000 -0.00028 -0.00028 2.02576 R4 4.24927 -0.00080 0.00000 -0.04508 -0.04524 4.20402 R5 2.02917 0.00004 0.00000 0.00148 0.00148 2.03064 R6 2.86714 0.00021 0.00000 0.00198 0.00218 2.86932 R7 2.58948 0.00216 0.00000 0.01666 0.01646 2.60594 R8 4.16427 0.00039 0.00000 0.04627 0.04613 4.21040 R9 2.02999 -0.00009 0.00000 -0.00058 -0.00058 2.02941 R10 2.86947 -0.00036 0.00000 -0.00639 -0.00616 2.86331 R11 2.02609 -0.00004 0.00000 -0.00052 -0.00052 2.02557 R12 2.01188 0.00025 0.00000 0.00178 0.00178 2.01366 R13 2.58637 0.00257 0.00000 0.00655 0.00577 2.59213 R14 2.79630 -0.00014 0.00000 0.00188 0.00165 2.79795 R15 2.01365 0.00009 0.00000 -0.00150 -0.00150 2.01214 R16 2.80103 0.00003 0.00000 -0.00562 -0.00559 2.79543 R17 2.04401 -0.00001 0.00000 0.00014 0.00014 2.04415 R18 2.05022 0.00004 0.00000 0.00046 0.00046 2.05068 R19 2.94896 -0.00037 0.00000 -0.00036 0.00024 2.94919 R20 2.04376 0.00003 0.00000 0.00099 0.00099 2.04475 R21 2.05061 0.00003 0.00000 -0.00024 -0.00024 2.05037 R22 2.63643 0.00013 0.00000 -0.00387 -0.00367 2.63275 R23 2.25192 0.00041 0.00000 0.00061 0.00061 2.25252 R24 2.63191 0.00037 0.00000 0.00276 0.00312 2.63502 R25 2.25179 0.00038 0.00000 0.00062 0.00062 2.25241 A1 2.07602 0.00036 0.00000 -0.00078 -0.00137 2.07465 A2 2.09566 -0.00025 0.00000 -0.00651 -0.00643 2.08923 A3 2.08809 -0.00017 0.00000 0.00040 0.00034 2.08842 A4 1.69732 0.00085 0.00000 0.00840 0.00866 1.70597 A5 2.08295 -0.00020 0.00000 -0.00497 -0.00519 2.07776 A6 2.10114 0.00005 0.00000 0.01490 0.01428 2.11543 A7 1.71259 -0.00013 0.00000 0.00722 0.00780 1.72039 A8 1.62887 -0.00008 0.00000 -0.01164 -0.01277 1.61609 A9 2.03802 -0.00010 0.00000 -0.01140 -0.01045 2.02757 A10 1.71133 0.00033 0.00000 0.01435 0.01467 1.72600 A11 2.07776 0.00033 0.00000 0.00111 0.00114 2.07890 A12 2.09406 -0.00055 0.00000 -0.01323 -0.01408 2.07998 A13 1.72119 -0.00040 0.00000 -0.01604 -0.01552 1.70568 A14 1.64816 0.00021 0.00000 0.00410 0.00320 1.65136 A15 2.03380 0.00015 0.00000 0.01089 0.01182 2.04562 A16 2.07480 -0.00012 0.00000 -0.00559 -0.00631 2.06850 A17 2.08647 0.00002 0.00000 0.00113 0.00141 2.08788 A18 2.09640 0.00003 0.00000 0.00147 0.00175 2.09815 A19 1.56568 -0.00029 0.00000 -0.04161 -0.04045 1.52522 A20 1.86697 0.00008 0.00000 0.00480 0.00287 1.86984 A21 1.64826 0.00015 0.00000 0.01870 0.01935 1.66761 A22 2.21227 0.00029 0.00000 0.02438 0.02375 2.23602 A23 2.10777 -0.00043 0.00000 -0.01997 -0.01986 2.08791 A24 1.88815 0.00015 0.00000 0.00390 0.00427 1.89242 A25 1.89271 -0.00087 0.00000 -0.00929 -0.01133 1.88139 A26 1.57690 -0.00015 0.00000 -0.00747 -0.00668 1.57022 A27 1.64459 0.00087 0.00000 -0.03169 -0.03062 1.61397 A28 2.20942 0.00043 0.00000 0.01589 0.01537 2.22480 A29 1.88776 -0.00046 0.00000 -0.00373 -0.00391 1.88386 A30 2.09541 0.00015 0.00000 0.00883 0.00840 2.10381 A31 1.93374 -0.00014 0.00000 0.00589 0.00701 1.94075 A32 1.86119 0.00027 0.00000 -0.00467 -0.00396 1.85723 A33 1.96348 -0.00020 0.00000 -0.00260 -0.00561 1.95787 A34 1.86436 -0.00002 0.00000 0.00133 0.00088 1.86525 A35 1.93880 0.00022 0.00000 0.00204 0.00286 1.94166 A36 1.89750 -0.00012 0.00000 -0.00228 -0.00137 1.89613 A37 1.96374 0.00010 0.00000 -0.00247 -0.00540 1.95834 A38 1.93044 -0.00003 0.00000 -0.00626 -0.00542 1.92503 A39 1.86465 0.00005 0.00000 0.01069 0.01165 1.87630 A40 1.94056 -0.00004 0.00000 0.00119 0.00198 1.94254 A41 1.89746 -0.00011 0.00000 0.00113 0.00202 1.89948 A42 1.86222 0.00002 0.00000 -0.00382 -0.00425 1.85796 A43 1.85354 -0.00039 0.00000 -0.00313 -0.00378 1.84977 A44 2.29260 0.00033 0.00000 0.00193 0.00223 2.29483 A45 2.13703 0.00006 0.00000 0.00115 0.00143 2.13847 A46 1.85244 -0.00016 0.00000 0.00158 0.00134 1.85378 A47 2.29049 0.00019 0.00000 0.00177 0.00189 2.29237 A48 2.14016 -0.00003 0.00000 -0.00340 -0.00329 2.13687 A49 1.93082 0.00087 0.00000 0.00477 0.00475 1.93557 D1 -1.12701 -0.00008 0.00000 0.00469 0.00566 -1.12135 D2 -2.93496 -0.00039 0.00000 -0.00760 -0.00736 -2.94232 D3 0.58668 0.00036 0.00000 -0.00072 -0.00100 0.58568 D4 1.78300 -0.00043 0.00000 -0.02877 -0.02796 1.75504 D5 -0.02495 -0.00074 0.00000 -0.04106 -0.04099 -0.06594 D6 -2.78649 0.00002 0.00000 -0.03419 -0.03462 -2.82111 D7 0.00376 0.00004 0.00000 -0.03895 -0.03890 -0.03514 D8 2.90497 -0.00029 0.00000 -0.05260 -0.05275 2.85222 D9 -2.90728 0.00040 0.00000 -0.00470 -0.00438 -2.91165 D10 -0.00606 0.00006 0.00000 -0.01835 -0.01823 -0.02429 D11 -3.05484 0.00020 0.00000 0.09461 0.09486 -2.95998 D12 0.98361 -0.00001 0.00000 0.08341 0.08400 1.06762 D13 -0.94574 -0.00024 0.00000 0.07169 0.07184 -0.87389 D14 -0.94050 0.00017 0.00000 0.09320 0.09352 -0.84698 D15 3.09796 -0.00005 0.00000 0.08200 0.08266 -3.10257 D16 1.16861 -0.00027 0.00000 0.07028 0.07050 1.23911 D17 1.11285 0.00004 0.00000 0.08036 0.08147 1.19431 D18 -1.13188 -0.00018 0.00000 0.06916 0.07061 -1.06128 D19 -3.06124 -0.00041 0.00000 0.05743 0.05845 -3.00279 D20 -0.53881 -0.00050 0.00000 0.09277 0.09283 -0.44598 D21 -2.72075 -0.00051 0.00000 0.09787 0.09836 -2.62239 D22 1.54218 -0.00055 0.00000 0.09962 0.09969 1.64187 D23 1.21359 0.00046 0.00000 0.09803 0.09748 1.31107 D24 -0.96834 0.00046 0.00000 0.10313 0.10300 -0.86534 D25 -2.98860 0.00042 0.00000 0.10488 0.10433 -2.88427 D26 2.97339 0.00025 0.00000 0.09831 0.09811 3.07150 D27 0.79146 0.00025 0.00000 0.10341 0.10364 0.89510 D28 -1.22880 0.00021 0.00000 0.10516 0.10497 -1.12383 D29 1.13719 -0.00002 0.00000 -0.00293 -0.00384 1.13335 D30 -1.76263 0.00032 0.00000 0.01085 0.01015 -1.75248 D31 2.96238 -0.00019 0.00000 -0.01277 -0.01287 2.94951 D32 0.06257 0.00015 0.00000 0.00101 0.00112 0.06369 D33 -0.60619 -0.00033 0.00000 -0.01331 -0.01290 -0.61909 D34 2.77718 0.00000 0.00000 0.00047 0.00109 2.77828 D35 -0.98135 0.00051 0.00000 0.08709 0.08653 -0.89482 D36 3.04894 0.00035 0.00000 0.07560 0.07575 3.12469 D37 0.95142 0.00017 0.00000 0.06899 0.06895 1.02036 D38 -3.09596 0.00018 0.00000 0.08629 0.08561 -3.01035 D39 0.93434 0.00003 0.00000 0.07480 0.07483 1.00917 D40 -1.16319 -0.00015 0.00000 0.06818 0.06802 -1.09517 D41 1.13298 0.00005 0.00000 0.07693 0.07543 1.20841 D42 -1.11991 -0.00011 0.00000 0.06544 0.06465 -1.05526 D43 3.06575 -0.00029 0.00000 0.05883 0.05784 3.12359 D44 2.76568 0.00006 0.00000 0.11137 0.11097 2.87665 D45 -1.49495 0.00011 0.00000 0.11334 0.11338 -1.38157 D46 0.58371 0.00003 0.00000 0.10608 0.10603 0.68974 D47 0.98646 -0.00034 0.00000 0.09472 0.09482 1.08128 D48 3.00902 -0.00029 0.00000 0.09670 0.09723 3.10625 D49 -1.19550 -0.00038 0.00000 0.08943 0.08988 -1.10562 D50 -0.79250 -0.00003 0.00000 0.10871 0.10857 -0.68393 D51 1.23006 0.00003 0.00000 0.11069 0.11098 1.34104 D52 -2.97446 -0.00006 0.00000 0.10343 0.10363 -2.87084 D53 -0.00311 0.00026 0.00000 -0.09471 -0.09427 -0.09738 D54 1.82617 -0.00045 0.00000 -0.10421 -0.10495 1.72122 D55 -1.76629 -0.00019 0.00000 -0.05377 -0.05402 -1.82031 D56 -1.79697 0.00045 0.00000 -0.05479 -0.05348 -1.85045 D57 0.03232 -0.00027 0.00000 -0.06429 -0.06416 -0.03184 D58 2.72304 0.00000 0.00000 -0.01385 -0.01323 2.70981 D59 1.75415 0.00052 0.00000 -0.07050 -0.06984 1.68432 D60 -2.69974 -0.00020 0.00000 -0.08001 -0.08052 -2.78027 D61 -0.00903 0.00007 0.00000 -0.02957 -0.02959 -0.03862 D62 1.83199 0.00016 0.00000 0.05051 0.04915 1.88114 D63 -1.30568 0.00028 0.00000 0.06334 0.06212 -1.24356 D64 -2.84015 -0.00014 0.00000 0.01107 0.01148 -2.82867 D65 0.30537 -0.00001 0.00000 0.02390 0.02445 0.32982 D66 -0.07894 -0.00001 0.00000 0.03757 0.03774 -0.04120 D67 3.06657 0.00011 0.00000 0.05041 0.05072 3.11729 D68 -1.84317 0.00059 0.00000 0.03363 0.03477 -1.80840 D69 1.28298 0.00050 0.00000 0.02978 0.03076 1.31375 D70 0.09390 -0.00011 0.00000 0.01087 0.01065 0.10455 D71 -3.06314 -0.00019 0.00000 0.00702 0.00665 -3.05649 D72 2.81935 0.00024 0.00000 0.05987 0.05982 2.87917 D73 -0.33769 0.00016 0.00000 0.05602 0.05582 -0.28187 D74 -0.02635 -0.00006 0.00000 -0.13563 -0.13534 -0.16169 D75 2.15004 -0.00005 0.00000 -0.14485 -0.14503 2.00501 D76 -2.08811 -0.00010 0.00000 -0.14813 -0.14783 -2.23595 D77 -2.20554 0.00011 0.00000 -0.14303 -0.14256 -2.34810 D78 -0.02915 0.00012 0.00000 -0.15225 -0.15225 -0.18139 D79 2.01588 0.00006 0.00000 -0.15553 -0.15505 1.86083 D80 2.03099 0.00008 0.00000 -0.14445 -0.14446 1.88653 D81 -2.07580 0.00009 0.00000 -0.15367 -0.15415 -2.22995 D82 -0.03077 0.00003 0.00000 -0.15695 -0.15695 -0.18772 D83 0.14202 0.00003 0.00000 -0.03095 -0.03125 0.11077 D84 -3.00307 -0.00008 0.00000 -0.04236 -0.04277 -3.04583 D85 -0.14721 -0.00001 0.00000 0.01289 0.01324 -0.13397 D86 3.00817 0.00006 0.00000 0.01628 0.01675 3.02492 Item Value Threshold Converged? Maximum Force 0.002573 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.319435 0.001800 NO RMS Displacement 0.074614 0.001200 NO Predicted change in Energy=-3.522475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927416 -0.683982 1.485856 2 6 0 1.375871 -1.326624 0.357591 3 6 0 1.255201 1.386608 0.352041 4 6 0 0.843572 0.707470 1.479422 5 1 0 0.424919 -1.242130 2.250785 6 1 0 0.258854 1.206544 2.226399 7 6 0 -0.283282 -0.737652 -1.002371 8 1 0 0.106373 -1.440073 -1.702542 9 6 0 -0.273604 0.631688 -1.082201 10 1 0 0.151950 1.232740 -1.851225 11 1 0 1.032872 2.433426 0.262367 12 1 0 1.269157 -2.393594 0.287674 13 6 0 2.435169 0.858847 -0.438506 14 1 0 2.485486 1.315433 -1.417849 15 1 0 3.326417 1.166658 0.098646 16 6 0 2.426968 -0.698458 -0.540228 17 1 0 2.290710 -1.024823 -1.562832 18 1 0 3.393965 -1.075219 -0.223657 19 6 0 -1.371727 -1.145318 -0.085147 20 6 0 -1.391297 1.143908 -0.259608 21 8 0 -1.936546 0.036616 0.389194 22 8 0 -1.753940 -2.221030 0.257755 23 8 0 -1.807499 2.248952 -0.097319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373711 0.000000 3 C 2.383342 2.715919 0.000000 4 C 1.393991 2.383146 1.379005 0.000000 5 H 1.071984 2.120290 3.347366 2.138040 0.000000 6 H 2.137631 3.340225 2.130340 1.071887 2.454420 7 C 2.767661 2.224674 2.951921 3.085041 3.367354 8 H 3.378116 2.422529 3.678484 3.909003 3.971077 9 C 3.125437 2.937474 2.228048 2.795665 3.886892 10 H 3.925721 3.595440 2.468850 3.442014 4.798540 11 H 3.350564 3.776862 1.073918 2.120373 4.222929 12 H 2.115467 1.074570 3.780775 3.349326 2.427429 13 C 2.890815 2.555810 1.515197 2.496907 3.960745 14 H 3.854445 3.371038 2.156659 3.385215 4.924017 15 H 3.332330 3.176182 2.098219 2.877832 4.341964 16 C 2.520691 1.518380 2.552779 2.926221 3.477576 17 H 3.356969 2.148497 3.248694 3.788187 4.251126 18 H 3.026445 2.115126 3.311545 3.547248 3.868586 19 C 2.822577 2.788939 3.674579 3.284547 2.948540 20 C 3.429906 3.760542 2.727080 2.865195 3.910741 21 O 3.150270 3.582111 3.465704 3.060669 3.267603 22 O 3.325720 3.256631 4.698815 4.100689 3.110923 23 O 4.311416 4.808901 3.213361 3.448253 4.762871 6 7 8 9 10 6 H 0.000000 7 C 3.807724 0.000000 8 H 4.739663 1.065583 0.000000 9 C 3.400118 1.371699 2.195768 0.000000 10 H 4.079109 2.189160 2.677333 1.064780 0.000000 11 H 2.441673 3.658902 4.441089 2.600193 2.585526 12 H 4.211930 2.610829 2.494440 3.661830 4.355839 13 C 3.458173 3.202613 3.508007 2.793456 2.710841 14 H 4.272036 3.471866 3.651581 2.862297 2.374878 15 H 3.733479 4.227122 4.517523 3.826323 3.726071 16 C 3.997996 2.749649 2.699283 3.058776 3.259439 17 H 4.844142 2.649910 2.227843 3.090428 3.123149 18 H 4.586735 3.773923 3.623325 4.135419 4.299572 19 C 3.678762 1.480609 2.210798 2.314679 3.331033 20 C 2.984485 2.306439 3.316931 1.479279 2.218726 21 O 3.092544 2.295479 3.275589 2.298802 3.288161 22 O 4.435668 2.439500 2.813080 3.482079 4.473112 23 O 3.279648 3.473062 4.455171 2.436877 2.819275 11 12 13 14 15 11 H 0.000000 12 H 4.832866 0.000000 13 C 2.221927 3.530622 0.000000 14 H 2.486588 4.259711 1.081718 0.000000 15 H 2.625234 4.116241 1.085175 1.740418 0.000000 16 C 3.520846 2.213466 1.560645 2.197589 2.166986 17 H 4.107675 2.518229 2.198452 2.352819 2.938671 18 H 4.256944 2.552328 2.169346 2.822524 2.265934 19 C 4.325537 2.944734 4.316711 4.765446 5.239424 20 C 2.794979 4.459983 3.841237 4.049739 4.731351 21 O 3.818144 4.024022 4.524714 4.945214 5.390750 22 O 5.424970 3.028166 5.245860 5.769484 6.108336 23 O 2.868991 5.582765 4.477614 4.587480 5.250414 16 17 18 19 20 16 C 0.000000 17 H 1.082034 0.000000 18 H 1.085012 1.735828 0.000000 19 C 3.851865 3.951142 4.768220 0.000000 20 C 4.248788 4.467546 5.274898 2.295947 0.000000 21 O 4.521549 4.775641 5.479608 1.393193 1.394395 22 O 4.520508 4.593979 5.295806 1.191984 3.423738 23 O 5.178233 5.446159 6.174245 3.422150 1.191924 21 22 23 21 O 0.000000 22 O 2.268829 0.000000 23 O 2.268872 4.484382 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 0.849622 -0.804503 1.389598 2 6 0 1.302636 -1.365300 0.220254 3 6 0 1.188473 1.341583 0.409898 4 6 0 0.769134 0.584014 1.483163 5 1 0 0.341666 -1.414996 2.109618 6 1 0 0.181578 1.029506 2.261146 7 6 0 -0.347728 -0.675142 -1.102301 8 1 0 0.044029 -1.326288 -1.849295 9 6 0 -0.334351 0.696357 -1.083048 10 1 0 0.096788 1.350150 -1.804458 11 1 0 0.969131 2.392756 0.394846 12 1 0 1.193757 -2.424144 0.072961 13 6 0 2.371436 0.868974 -0.410504 14 1 0 2.428138 1.394892 -1.354066 15 1 0 3.260498 1.134754 0.152108 16 6 0 2.360069 -0.676904 -0.624391 17 1 0 2.228565 -0.928254 -1.668579 18 1 0 3.324438 -1.078202 -0.330791 19 6 0 -1.442087 -1.144910 -0.222585 20 6 0 -1.455250 1.150982 -0.231481 21 8 0 -2.006640 0.001277 0.332862 22 8 0 -1.828714 -2.241497 0.039790 23 8 0 -1.869685 2.242585 0.007959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340622 0.9016921 0.6769648 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 825.6348064087 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= 2.93D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.019665 0.000006 -0.006689 Ang= -2.38 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) = -605.609623011 A.U. after 13 cycles NFock= 13 Conv=0.74D-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 0.000583943 -0.000445392 -0.001752623 2 6 -0.000887513 -0.000261560 -0.000832521 3 6 -0.002883030 -0.002017248 0.005956576 4 6 0.001324356 0.004081600 -0.006550774 5 1 0.000194740 -0.000054283 0.000233503 6 1 0.000408365 0.000198067 0.000252043 7 6 0.002587644 -0.003268516 0.000957129 8 1 -0.000129263 0.001946646 -0.001097370 9 6 -0.000497183 -0.001619917 0.002058501 10 1 -0.000561725 -0.000701430 -0.001039213 11 1 0.000423831 -0.000012517 0.000153868 12 1 -0.000097541 0.000288958 0.000410907 13 6 0.001035922 -0.001543773 0.000596348 14 1 -0.000807508 -0.000530333 -0.000107310 15 1 0.000286343 0.000001343 -0.000392146 16 6 0.001307251 0.000492761 0.000165429 17 1 0.000519494 0.000342815 0.000096103 18 1 -0.000064981 0.000428578 0.000703950 19 6 -0.001670274 0.001872284 -0.000555161 20 6 -0.000373131 0.000276963 0.001016025 21 8 -0.000316786 -0.000033874 0.001112114 22 8 -0.000127968 0.000384997 -0.000998187 23 8 -0.000254987 0.000173833 -0.000387192 ------------------------------------------------------------------- Cartesian Forces: Max 0.006550774 RMS 0.001551662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007179639 RMS 0.000783926 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05348 0.00079 0.00520 0.01111 0.01281 Eigenvalues --- 0.01608 0.01735 0.01900 0.02172 0.02633 Eigenvalues --- 0.02800 0.02988 0.03115 0.03784 0.04279 Eigenvalues --- 0.04488 0.04580 0.04633 0.04747 0.04905 Eigenvalues --- 0.05218 0.05442 0.05574 0.06083 0.07393 Eigenvalues --- 0.07741 0.08210 0.08638 0.09023 0.09394 Eigenvalues --- 0.09955 0.11914 0.12519 0.12576 0.13148 Eigenvalues --- 0.17274 0.18113 0.18809 0.21473 0.23211 Eigenvalues --- 0.24127 0.24961 0.25852 0.26034 0.26702 Eigenvalues --- 0.30260 0.33560 0.36258 0.36720 0.37080 Eigenvalues --- 0.37828 0.37832 0.38074 0.38087 0.38233 Eigenvalues --- 0.38375 0.38469 0.40316 0.40398 0.44377 Eigenvalues --- 0.61852 1.03501 1.04863 Eigenvectors required to have negative eigenvalues: R4 R8 D6 R13 D34 1 0.58597 0.58534 -0.13847 -0.13239 0.12655 D60 D3 D58 D20 D33 1 -0.12599 -0.12453 0.11848 0.11733 0.11457 RFO step: Lambda0=1.807719642D-06 Lambda=-1.12264589D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03952786 RMS(Int)= 0.00077256 Iteration 2 RMS(Cart)= 0.00096837 RMS(Int)= 0.00019691 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00019691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59594 -0.00125 0.00000 -0.00383 -0.00376 2.59218 R2 2.63426 0.00113 0.00000 0.00226 0.00232 2.63658 R3 2.02576 0.00010 0.00000 0.00033 0.00033 2.02609 R4 4.20402 0.00018 0.00000 0.00277 0.00267 4.20669 R5 2.03064 -0.00030 0.00000 -0.00077 -0.00077 2.02988 R6 2.86932 0.00002 0.00000 -0.00008 -0.00005 2.86927 R7 2.60594 -0.00718 0.00000 -0.02186 -0.02187 2.58408 R8 4.21040 0.00021 0.00000 0.01123 0.01125 4.22165 R9 2.02941 -0.00011 0.00000 -0.00021 -0.00021 2.02920 R10 2.86331 0.00111 0.00000 0.00519 0.00521 2.86852 R11 2.02557 0.00005 0.00000 0.00049 0.00049 2.02607 R12 2.01366 -0.00061 0.00000 -0.00106 -0.00106 2.01260 R13 2.59213 -0.00113 0.00000 -0.00022 -0.00044 2.59170 R14 2.79795 0.00065 0.00000 0.00158 0.00150 2.79944 R15 2.01214 0.00013 0.00000 0.00062 0.00062 2.01277 R16 2.79543 0.00119 0.00000 0.00164 0.00167 2.79710 R17 2.04415 -0.00016 0.00000 -0.00040 -0.00040 2.04375 R18 2.05068 0.00004 0.00000 -0.00009 -0.00009 2.05059 R19 2.94919 -0.00145 0.00000 -0.00305 -0.00299 2.94620 R20 2.04475 -0.00026 0.00000 -0.00074 -0.00074 2.04401 R21 2.05037 0.00000 0.00000 -0.00012 -0.00012 2.05025 R22 2.63275 0.00019 0.00000 0.00043 0.00047 2.63322 R23 2.25252 -0.00059 0.00000 -0.00036 -0.00036 2.25216 R24 2.63502 -0.00018 0.00000 0.00005 0.00017 2.63519 R25 2.25241 0.00020 0.00000 -0.00014 -0.00014 2.25227 A1 2.07465 0.00033 0.00000 0.00238 0.00222 2.07687 A2 2.08923 -0.00009 0.00000 0.00262 0.00269 2.09192 A3 2.08842 -0.00019 0.00000 -0.00279 -0.00275 2.08568 A4 1.70597 -0.00122 0.00000 -0.00266 -0.00256 1.70341 A5 2.07776 0.00058 0.00000 -0.00034 -0.00037 2.07739 A6 2.11543 -0.00096 0.00000 -0.01034 -0.01056 2.10486 A7 1.72039 -0.00004 0.00000 0.00063 0.00073 1.72112 A8 1.61609 0.00165 0.00000 0.01689 0.01664 1.63273 A9 2.02757 0.00024 0.00000 0.00517 0.00532 2.03289 A10 1.72600 -0.00058 0.00000 -0.01450 -0.01439 1.71161 A11 2.07890 0.00014 0.00000 0.00272 0.00279 2.08169 A12 2.07998 -0.00019 0.00000 0.00888 0.00852 2.08850 A13 1.70568 0.00016 0.00000 0.00774 0.00782 1.71349 A14 1.65136 0.00067 0.00000 -0.00489 -0.00503 1.64633 A15 2.04562 -0.00005 0.00000 -0.00670 -0.00646 2.03915 A16 2.06850 0.00052 0.00000 0.00517 0.00494 2.07344 A17 2.08788 -0.00012 0.00000 -0.00295 -0.00286 2.08503 A18 2.09815 -0.00032 0.00000 -0.00078 -0.00068 2.09747 A19 1.52522 0.00044 0.00000 0.02458 0.02483 1.55005 A20 1.86984 -0.00047 0.00000 0.00084 0.00041 1.87025 A21 1.66761 0.00141 0.00000 0.00362 0.00381 1.67142 A22 2.23602 -0.00046 0.00000 -0.02122 -0.02135 2.21467 A23 2.08791 0.00110 0.00000 0.01602 0.01575 2.10366 A24 1.89242 -0.00106 0.00000 -0.00577 -0.00583 1.88658 A25 1.88139 0.00046 0.00000 0.00329 0.00276 1.88415 A26 1.57022 0.00020 0.00000 -0.00036 -0.00022 1.57000 A27 1.61397 -0.00026 0.00000 0.01779 0.01800 1.63197 A28 2.22480 -0.00089 0.00000 -0.01257 -0.01260 2.21220 A29 1.88386 0.00074 0.00000 0.00432 0.00423 1.88809 A30 2.10381 -0.00001 0.00000 0.00101 0.00097 2.10478 A31 1.94075 -0.00001 0.00000 -0.00672 -0.00638 1.93437 A32 1.85723 -0.00025 0.00000 0.00296 0.00318 1.86040 A33 1.95787 0.00068 0.00000 0.00602 0.00507 1.96294 A34 1.86525 0.00025 0.00000 0.00043 0.00029 1.86554 A35 1.94166 -0.00066 0.00000 -0.00352 -0.00323 1.93843 A36 1.89613 0.00000 0.00000 0.00108 0.00132 1.89745 A37 1.95834 -0.00063 0.00000 0.00337 0.00244 1.96078 A38 1.92503 0.00026 0.00000 0.00446 0.00474 1.92977 A39 1.87630 0.00042 0.00000 -0.00753 -0.00723 1.86907 A40 1.94254 -0.00004 0.00000 -0.00375 -0.00348 1.93905 A41 1.89948 -0.00001 0.00000 -0.00042 -0.00016 1.89932 A42 1.85796 0.00005 0.00000 0.00366 0.00353 1.86149 A43 1.84977 0.00124 0.00000 0.00366 0.00335 1.85311 A44 2.29483 -0.00098 0.00000 -0.00316 -0.00301 2.29182 A45 2.13847 -0.00026 0.00000 -0.00041 -0.00026 2.13821 A46 1.85378 0.00004 0.00000 -0.00159 -0.00173 1.85205 A47 2.29237 -0.00016 0.00000 0.00071 0.00077 2.29314 A48 2.13687 0.00013 0.00000 0.00100 0.00106 2.13793 A49 1.93557 -0.00098 0.00000 -0.00337 -0.00353 1.93204 D1 -1.12135 -0.00057 0.00000 -0.01152 -0.01126 -1.13261 D2 -2.94232 0.00006 0.00000 -0.01056 -0.01047 -2.95279 D3 0.58568 0.00041 0.00000 0.00462 0.00453 0.59021 D4 1.75504 -0.00039 0.00000 -0.00264 -0.00244 1.75260 D5 -0.06594 0.00024 0.00000 -0.00168 -0.00164 -0.06758 D6 -2.82111 0.00059 0.00000 0.01350 0.01335 -2.80776 D7 -0.03514 0.00000 0.00000 0.01702 0.01702 -0.01812 D8 2.85222 0.00029 0.00000 0.02316 0.02312 2.87534 D9 -2.91165 -0.00020 0.00000 0.00731 0.00739 -2.90426 D10 -0.02429 0.00010 0.00000 0.01345 0.01349 -0.01080 D11 -2.95998 -0.00110 0.00000 -0.05535 -0.05530 -3.01528 D12 1.06762 -0.00068 0.00000 -0.04180 -0.04178 1.02584 D13 -0.87389 0.00004 0.00000 -0.03714 -0.03703 -0.91093 D14 -0.84698 -0.00082 0.00000 -0.05623 -0.05616 -0.90314 D15 -3.10257 -0.00040 0.00000 -0.04267 -0.04264 3.13798 D16 1.23911 0.00032 0.00000 -0.03802 -0.03789 1.20122 D17 1.19431 -0.00026 0.00000 -0.04763 -0.04734 1.14697 D18 -1.06128 0.00015 0.00000 -0.03408 -0.03382 -1.09510 D19 -3.00279 0.00088 0.00000 -0.02942 -0.02908 -3.03186 D20 -0.44598 -0.00008 0.00000 -0.05320 -0.05312 -0.49910 D21 -2.62239 0.00024 0.00000 -0.05412 -0.05395 -2.67634 D22 1.64187 -0.00019 0.00000 -0.05660 -0.05655 1.58531 D23 1.31107 -0.00064 0.00000 -0.04744 -0.04760 1.26346 D24 -0.86534 -0.00033 0.00000 -0.04836 -0.04843 -0.91377 D25 -2.88427 -0.00075 0.00000 -0.05084 -0.05104 -2.93531 D26 3.07150 0.00019 0.00000 -0.03740 -0.03740 3.03410 D27 0.89510 0.00050 0.00000 -0.03832 -0.03823 0.85686 D28 -1.12383 0.00007 0.00000 -0.04080 -0.04084 -1.16467 D29 1.13335 0.00032 0.00000 -0.00120 -0.00140 1.13195 D30 -1.75248 -0.00001 0.00000 -0.00707 -0.00722 -1.75970 D31 2.94951 0.00019 0.00000 -0.00012 -0.00016 2.94935 D32 0.06369 -0.00014 0.00000 -0.00599 -0.00599 0.05771 D33 -0.61909 -0.00008 0.00000 0.01087 0.01099 -0.60810 D34 2.77828 -0.00041 0.00000 0.00501 0.00517 2.78344 D35 -0.89482 -0.00055 0.00000 -0.04278 -0.04283 -0.93765 D36 3.12469 0.00021 0.00000 -0.02988 -0.02982 3.09487 D37 1.02036 0.00022 0.00000 -0.03131 -0.03132 0.98904 D38 -3.01035 -0.00059 0.00000 -0.04399 -0.04411 -3.05446 D39 1.00917 0.00017 0.00000 -0.03110 -0.03110 0.97807 D40 -1.09517 0.00018 0.00000 -0.03253 -0.03260 -1.12776 D41 1.20841 -0.00069 0.00000 -0.03745 -0.03777 1.17064 D42 -1.05526 0.00006 0.00000 -0.02456 -0.02476 -1.08002 D43 3.12359 0.00007 0.00000 -0.02599 -0.02626 3.09734 D44 2.87665 -0.00014 0.00000 -0.06652 -0.06663 2.81002 D45 -1.38157 0.00000 0.00000 -0.06778 -0.06776 -1.44933 D46 0.68974 0.00023 0.00000 -0.06125 -0.06128 0.62846 D47 1.08128 0.00017 0.00000 -0.04860 -0.04860 1.03269 D48 3.10625 0.00031 0.00000 -0.04987 -0.04973 3.05652 D49 -1.10562 0.00054 0.00000 -0.04334 -0.04325 -1.14887 D50 -0.68393 -0.00036 0.00000 -0.05354 -0.05362 -0.73755 D51 1.34104 -0.00022 0.00000 -0.05481 -0.05475 1.28628 D52 -2.87084 0.00001 0.00000 -0.04828 -0.04827 -2.91910 D53 -0.09738 -0.00026 0.00000 0.04576 0.04581 -0.05157 D54 1.72122 -0.00005 0.00000 0.04154 0.04131 1.76253 D55 -1.82031 -0.00041 0.00000 0.02306 0.02300 -1.79731 D56 -1.85045 -0.00024 0.00000 0.02157 0.02204 -1.82841 D57 -0.03184 -0.00004 0.00000 0.01734 0.01753 -0.01431 D58 2.70981 -0.00040 0.00000 -0.00113 -0.00077 2.70904 D59 1.68432 0.00072 0.00000 0.04794 0.04799 1.73230 D60 -2.78027 0.00093 0.00000 0.04371 0.04349 -2.73678 D61 -0.03862 0.00057 0.00000 0.02523 0.02518 -0.01343 D62 1.88114 -0.00091 0.00000 -0.03598 -0.03635 1.84479 D63 -1.24356 -0.00086 0.00000 -0.04273 -0.04311 -1.28667 D64 -2.82867 0.00051 0.00000 -0.00396 -0.00358 -2.83225 D65 0.32982 0.00056 0.00000 -0.01071 -0.01034 0.31948 D66 -0.04120 -0.00072 0.00000 -0.03699 -0.03694 -0.07814 D67 3.11729 -0.00067 0.00000 -0.04374 -0.04371 3.07358 D68 -1.80840 -0.00070 0.00000 -0.01497 -0.01470 -1.82310 D69 1.31375 -0.00010 0.00000 -0.00781 -0.00757 1.30618 D70 0.10455 -0.00019 0.00000 -0.00439 -0.00444 0.10012 D71 -3.05649 0.00041 0.00000 0.00276 0.00269 -3.05380 D72 2.87917 -0.00077 0.00000 -0.02512 -0.02517 2.85400 D73 -0.28187 -0.00017 0.00000 -0.01797 -0.01805 -0.29992 D74 -0.16169 0.00047 0.00000 0.07736 0.07742 -0.08427 D75 2.00501 0.00031 0.00000 0.08289 0.08283 2.08784 D76 -2.23595 0.00034 0.00000 0.08492 0.08501 -2.15093 D77 -2.34810 0.00047 0.00000 0.08438 0.08450 -2.26360 D78 -0.18139 0.00032 0.00000 0.08991 0.08991 -0.09148 D79 1.86083 0.00035 0.00000 0.09194 0.09209 1.95293 D80 1.88653 0.00056 0.00000 0.08524 0.08521 1.97174 D81 -2.22995 0.00040 0.00000 0.09077 0.09062 -2.13933 D82 -0.18772 0.00043 0.00000 0.09280 0.09280 -0.09492 D83 0.11077 0.00056 0.00000 0.03460 0.03460 0.14537 D84 -3.04583 0.00050 0.00000 0.04056 0.04058 -3.00525 D85 -0.13397 -0.00013 0.00000 -0.01938 -0.01930 -0.15327 D86 3.02492 -0.00066 0.00000 -0.02574 -0.02564 2.99928 Item Value Threshold Converged? Maximum Force 0.007180 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.183120 0.001800 NO RMS Displacement 0.039514 0.001200 NO Predicted change in Energy=-6.556418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917685 -0.668218 1.481605 2 6 0 1.366464 -1.324838 0.363989 3 6 0 1.276400 1.392632 0.350701 4 6 0 0.861353 0.725817 1.470062 5 1 0 0.400963 -1.211163 2.248244 6 1 0 0.293632 1.236905 2.222381 7 6 0 -0.279397 -0.725957 -1.010038 8 1 0 0.120123 -1.388776 -1.741700 9 6 0 -0.287899 0.644647 -1.057932 10 1 0 0.115243 1.257849 -1.829889 11 1 0 1.073778 2.443243 0.260026 12 1 0 1.247423 -2.390624 0.302669 13 6 0 2.434791 0.845412 -0.463463 14 1 0 2.435959 1.264437 -1.460496 15 1 0 3.343291 1.185815 0.022593 16 6 0 2.446336 -0.712898 -0.510541 17 1 0 2.361061 -1.072387 -1.527128 18 1 0 3.400210 -1.067425 -0.134322 19 6 0 -1.381375 -1.162095 -0.121233 20 6 0 -1.405734 1.129186 -0.217371 21 8 0 -1.938332 0.001262 0.406094 22 8 0 -1.781461 -2.248710 0.160852 23 8 0 -1.833512 2.225872 -0.030858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371721 0.000000 3 C 2.377966 2.718995 0.000000 4 C 1.395221 2.384056 1.367434 0.000000 5 H 1.072160 2.120267 3.338683 2.137620 0.000000 6 H 2.137214 3.341724 2.119733 1.072148 2.450556 7 C 2.764891 2.226087 2.959820 3.091901 3.363735 8 H 3.397794 2.447729 3.667609 3.916164 4.003757 9 C 3.102626 2.938987 2.234001 2.778150 3.853486 10 H 3.914030 3.612329 2.474151 3.424823 4.775858 11 H 3.346312 3.780860 1.073806 2.111602 4.214305 12 H 2.113126 1.074165 3.783672 3.350233 2.427526 13 C 2.894127 2.556557 1.517954 2.495702 3.964758 14 H 3.833571 3.343188 2.154401 3.370113 4.901484 15 H 3.383743 3.213686 2.102966 2.909773 4.399581 16 C 2.511457 1.518353 2.558074 2.916309 3.470261 17 H 3.361422 2.151575 3.283146 3.803394 4.256133 18 H 2.988899 2.109668 3.285985 3.497937 3.833114 19 C 2.845819 2.795093 3.716601 3.335606 2.965394 20 C 3.393443 3.747705 2.754261 2.854789 3.849759 21 O 3.124381 3.561178 3.503353 3.081435 3.214932 22 O 3.395252 3.286980 4.758774 4.188832 3.193225 23 O 4.269939 4.796174 3.242133 3.430047 4.690457 6 7 8 9 10 6 H 0.000000 7 C 3.824882 0.000000 8 H 4.757967 1.065023 0.000000 9 C 3.383696 1.371467 2.183765 0.000000 10 H 4.056248 2.182517 2.648098 1.065110 0.000000 11 H 2.432019 3.672597 4.427272 2.612685 2.586830 12 H 4.213547 2.612564 2.540462 3.663511 4.375041 13 C 3.457107 3.183514 3.461673 2.794055 2.723514 14 H 4.260740 3.396724 3.532947 2.822339 2.349940 15 H 3.760598 4.224342 4.486654 3.827002 3.722523 16 C 3.988073 2.771152 2.717320 3.101387 3.325434 17 H 4.864762 2.712824 2.273312 3.191448 3.250440 18 H 4.529328 3.797761 3.666866 4.169700 4.367248 19 C 3.748784 1.481400 2.220764 2.310284 3.318961 20 C 2.975204 2.310522 3.315411 1.480161 2.220392 21 O 3.131673 2.299205 3.283666 2.298096 3.285697 22 O 4.550322 2.438433 2.824042 3.476734 4.456063 23 O 3.252673 3.476688 4.450770 2.438047 2.823336 11 12 13 14 15 11 H 0.000000 12 H 4.837172 0.000000 13 C 2.220103 3.531109 0.000000 14 H 2.491046 4.228574 1.081508 0.000000 15 H 2.605415 4.154759 1.085125 1.740398 0.000000 16 C 3.526884 2.216634 1.559063 2.193713 2.166535 17 H 4.148574 2.515173 2.194259 2.338974 2.909620 18 H 4.229963 2.564432 2.167790 2.850631 2.259414 19 C 4.378539 2.932499 4.325544 4.717385 5.277864 20 C 2.846512 4.438327 3.858850 4.040081 4.755421 21 O 3.880388 3.985078 4.537943 4.920792 5.426397 22 O 5.493328 3.035521 5.266891 5.723426 6.170751 23 O 2.929880 5.560165 4.506798 4.603977 5.280518 16 17 18 19 20 16 C 0.000000 17 H 1.081643 0.000000 18 H 1.084946 1.737747 0.000000 19 C 3.873591 3.998802 4.782541 0.000000 20 C 4.279914 4.555341 5.284799 2.293427 0.000000 21 O 4.536029 4.834754 5.471213 1.393440 1.394483 22 O 4.547939 4.625311 5.322808 1.191794 3.419709 23 O 5.213785 5.541821 6.184526 3.419199 1.191848 21 22 23 21 O 0.000000 22 O 2.268728 0.000000 23 O 2.269538 4.478990 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 0.833888 -0.747036 1.412223 2 6 0 1.274071 -1.371281 0.272848 3 6 0 1.237854 1.346122 0.358550 4 6 0 0.805200 0.647339 1.451431 5 1 0 0.303448 -1.307170 2.156810 6 1 0 0.244687 1.141865 2.220046 7 6 0 -0.354085 -0.690030 -1.083792 8 1 0 0.035176 -1.333560 -1.837862 9 6 0 -0.335270 0.681306 -1.081610 10 1 0 0.083025 1.314093 -1.829318 11 1 0 1.056428 2.403167 0.305651 12 1 0 1.134209 -2.431539 0.172241 13 6 0 2.388450 0.805980 -0.471244 14 1 0 2.401914 1.260973 -1.452294 15 1 0 3.301549 1.110269 0.029911 16 6 0 2.369344 -0.749497 -0.575183 17 1 0 2.281056 -1.069912 -1.604500 18 1 0 3.314498 -1.136439 -0.209030 19 6 0 -1.468039 -1.136244 -0.215147 20 6 0 -1.446665 1.157049 -0.227592 21 8 0 -2.003979 0.017977 0.352494 22 8 0 -1.890679 -2.224236 0.025734 23 8 0 -1.853403 2.254510 -0.002547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378615 0.8937128 0.6718632 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 824.6416000006 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= 2.93D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.011885 -0.001037 0.007376 Ang= 1.61 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) = -605.610231240 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 0.000438343 -0.001004464 -0.000049933 2 6 -0.000751768 -0.000053720 0.000164357 3 6 0.001174340 0.001452526 -0.002610813 4 6 -0.001370880 -0.000834238 0.002302235 5 1 0.000140113 -0.000096445 0.000111822 6 1 0.000003069 -0.000007986 0.000071328 7 6 0.000587668 0.001438736 0.000188236 8 1 -0.000083292 -0.000131667 0.000063208 9 6 -0.000645684 -0.000934727 -0.000535465 10 1 0.000001952 0.000224224 0.000092352 11 1 0.000212040 0.000118111 -0.000038606 12 1 -0.000018778 0.000034610 -0.000120927 13 6 -0.000087941 0.000183684 0.000191325 14 1 -0.000245953 -0.000057998 -0.000075722 15 1 -0.000003225 0.000199540 -0.000253709 16 6 0.000078095 -0.000301495 0.000250134 17 1 0.000126739 -0.000182476 -0.000022852 18 1 -0.000036361 0.000142121 0.000199231 19 6 0.000005279 -0.000572405 0.000043177 20 6 0.000307257 0.000269797 0.000245674 21 8 -0.000016340 -0.000058794 -0.000139905 22 8 0.000128426 0.000195210 -0.000082645 23 8 0.000056902 -0.000022143 0.000007499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610813 RMS 0.000606557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002870026 RMS 0.000276646 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05339 -0.00068 0.00518 0.01131 0.01286 Eigenvalues --- 0.01610 0.01751 0.01894 0.02173 0.02643 Eigenvalues --- 0.02845 0.02986 0.03116 0.03811 0.04282 Eigenvalues --- 0.04491 0.04591 0.04652 0.04762 0.04907 Eigenvalues --- 0.05240 0.05462 0.05577 0.06091 0.07413 Eigenvalues --- 0.07761 0.08208 0.08646 0.09023 0.09395 Eigenvalues --- 0.09938 0.11919 0.12564 0.12618 0.13178 Eigenvalues --- 0.17296 0.18143 0.18859 0.21504 0.23201 Eigenvalues --- 0.24261 0.25053 0.25850 0.26087 0.26730 Eigenvalues --- 0.30381 0.33537 0.36303 0.36721 0.37082 Eigenvalues --- 0.37822 0.37829 0.38060 0.38081 0.38233 Eigenvalues --- 0.38376 0.38470 0.40317 0.40398 0.44438 Eigenvalues --- 0.61898 1.03499 1.04865 Eigenvectors required to have negative eigenvalues: R4 R8 D6 R13 D34 1 0.58644 0.58515 -0.13777 -0.13412 0.12677 D60 D3 D20 D58 D33 1 -0.12611 -0.12444 0.11808 0.11650 0.11498 RFO step: Lambda0=1.023892912D-06 Lambda=-1.21880834D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09434894 RMS(Int)= 0.00503845 Iteration 2 RMS(Cart)= 0.00628044 RMS(Int)= 0.00121901 Iteration 3 RMS(Cart)= 0.00003117 RMS(Int)= 0.00121864 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59218 -0.00021 0.00000 -0.00460 -0.00446 2.58772 R2 2.63658 0.00058 0.00000 0.00506 0.00565 2.64224 R3 2.02609 0.00006 0.00000 0.00056 0.00056 2.02665 R4 4.20669 0.00001 0.00000 0.01492 0.01503 4.22173 R5 2.02988 -0.00003 0.00000 -0.00034 -0.00034 2.02954 R6 2.86927 0.00010 0.00000 -0.00172 -0.00170 2.86757 R7 2.58408 0.00287 0.00000 0.05678 0.05720 2.64128 R8 4.22165 -0.00004 0.00000 -0.01433 -0.01497 4.20668 R9 2.02920 0.00008 0.00000 0.00124 0.00124 2.03044 R10 2.86852 -0.00033 0.00000 -0.00792 -0.00773 2.86079 R11 2.02607 0.00004 0.00000 0.00006 0.00006 2.02613 R12 2.01260 0.00001 0.00000 0.00074 0.00074 2.01335 R13 2.59170 -0.00055 0.00000 -0.01924 -0.02064 2.57105 R14 2.79944 -0.00012 0.00000 -0.00450 -0.00468 2.79476 R15 2.01277 0.00006 0.00000 -0.00059 -0.00059 2.01217 R16 2.79710 -0.00010 0.00000 0.00154 0.00137 2.79847 R17 2.04375 0.00005 0.00000 0.00143 0.00143 2.04519 R18 2.05059 -0.00005 0.00000 -0.00095 -0.00095 2.04964 R19 2.94620 0.00039 0.00000 0.00845 0.00867 2.95487 R20 2.04401 0.00007 0.00000 0.00116 0.00116 2.04516 R21 2.05025 -0.00001 0.00000 0.00002 0.00002 2.05027 R22 2.63322 0.00005 0.00000 0.00285 0.00331 2.63653 R23 2.25216 -0.00024 0.00000 -0.00086 -0.00086 2.25130 R24 2.63519 0.00014 0.00000 -0.00043 0.00004 2.63523 R25 2.25227 -0.00004 0.00000 -0.00083 -0.00083 2.25143 A1 2.07687 0.00000 0.00000 -0.00517 -0.00683 2.07004 A2 2.09192 -0.00004 0.00000 0.00639 0.00711 2.09902 A3 2.08568 0.00003 0.00000 0.00098 0.00189 2.08756 A4 1.70341 0.00027 0.00000 0.01836 0.01850 1.72191 A5 2.07739 -0.00020 0.00000 0.01197 0.01223 2.08962 A6 2.10486 0.00023 0.00000 -0.01728 -0.01900 2.08586 A7 1.72112 0.00020 0.00000 -0.00740 -0.00675 1.71437 A8 1.63273 -0.00041 0.00000 0.00836 0.00724 1.63998 A9 2.03289 -0.00005 0.00000 -0.00271 -0.00132 2.03157 A10 1.71161 -0.00009 0.00000 -0.00587 -0.00555 1.70606 A11 2.08169 0.00011 0.00000 -0.00756 -0.00734 2.07435 A12 2.08850 -0.00011 0.00000 0.01460 0.01301 2.10151 A13 1.71349 0.00007 0.00000 0.00809 0.00920 1.72269 A14 1.64633 -0.00004 0.00000 -0.01588 -0.01748 1.62885 A15 2.03915 0.00002 0.00000 -0.00135 0.00002 2.03917 A16 2.07344 -0.00041 0.00000 0.00134 0.00001 2.07345 A17 2.08503 0.00015 0.00000 0.00428 0.00494 2.08996 A18 2.09747 0.00025 0.00000 -0.00758 -0.00689 2.09058 A19 1.55005 -0.00001 0.00000 0.00176 0.00216 1.55221 A20 1.87025 0.00041 0.00000 0.03191 0.02853 1.89878 A21 1.67142 -0.00040 0.00000 -0.07290 -0.07116 1.60026 A22 2.21467 -0.00011 0.00000 0.01722 0.01694 2.23161 A23 2.10366 -0.00013 0.00000 -0.01364 -0.01430 2.08936 A24 1.88658 0.00022 0.00000 0.00912 0.00960 1.89618 A25 1.88415 -0.00002 0.00000 -0.01692 -0.02049 1.86366 A26 1.57000 -0.00008 0.00000 -0.03596 -0.03425 1.53575 A27 1.63197 -0.00010 0.00000 0.02590 0.02775 1.65972 A28 2.21220 0.00004 0.00000 0.02097 0.02038 2.23258 A29 1.88809 0.00009 0.00000 -0.00059 -0.00053 1.88756 A30 2.10478 -0.00004 0.00000 -0.00746 -0.00729 2.09749 A31 1.93437 -0.00007 0.00000 -0.00714 -0.00511 1.92925 A32 1.86040 0.00007 0.00000 0.00999 0.01142 1.87182 A33 1.96294 -0.00010 0.00000 0.00200 -0.00365 1.95929 A34 1.86554 -0.00003 0.00000 -0.00681 -0.00765 1.85788 A35 1.93843 0.00006 0.00000 -0.00148 -0.00052 1.93792 A36 1.89745 0.00008 0.00000 0.00370 0.00600 1.90345 A37 1.96078 0.00034 0.00000 0.01254 0.00636 1.96714 A38 1.92977 -0.00013 0.00000 -0.00381 -0.00192 1.92784 A39 1.86907 -0.00012 0.00000 -0.00744 -0.00553 1.86354 A40 1.93905 -0.00018 0.00000 -0.00226 -0.00069 1.93837 A41 1.89932 0.00001 0.00000 -0.00440 -0.00233 1.89700 A42 1.86149 0.00007 0.00000 0.00474 0.00378 1.86527 A43 1.85311 -0.00018 0.00000 -0.00592 -0.00663 1.84648 A44 2.29182 0.00003 0.00000 0.00288 0.00324 2.29507 A45 2.13821 0.00016 0.00000 0.00302 0.00336 2.14157 A46 1.85205 -0.00013 0.00000 0.00004 -0.00065 1.85140 A47 2.29314 0.00004 0.00000 -0.00145 -0.00111 2.29203 A48 2.13793 0.00010 0.00000 0.00144 0.00177 2.13971 A49 1.93204 0.00002 0.00000 -0.00018 -0.00003 1.93201 D1 -1.13261 0.00033 0.00000 0.01221 0.01290 -1.11971 D2 -2.95279 -0.00002 0.00000 0.00645 0.00587 -2.94692 D3 0.59021 0.00007 0.00000 0.02956 0.02819 0.61840 D4 1.75260 0.00031 0.00000 0.02195 0.02280 1.77541 D5 -0.06758 -0.00004 0.00000 0.01619 0.01578 -0.05180 D6 -2.80776 0.00004 0.00000 0.03930 0.03810 -2.76966 D7 -0.01812 -0.00004 0.00000 0.04071 0.04037 0.02225 D8 2.87534 -0.00003 0.00000 0.03086 0.03083 2.90618 D9 -2.90426 -0.00001 0.00000 0.03019 0.02974 -2.87452 D10 -0.01080 0.00000 0.00000 0.02035 0.02020 0.00940 D11 -3.01528 0.00019 0.00000 -0.07652 -0.07713 -3.09241 D12 1.02584 0.00023 0.00000 -0.10257 -0.10310 0.92274 D13 -0.91093 0.00005 0.00000 -0.09265 -0.09240 -1.00333 D14 -0.90314 0.00011 0.00000 -0.06117 -0.06128 -0.96442 D15 3.13798 0.00014 0.00000 -0.08722 -0.08725 3.05073 D16 1.20122 -0.00004 0.00000 -0.07730 -0.07656 1.12466 D17 1.14697 0.00000 0.00000 -0.06335 -0.06219 1.08478 D18 -1.09510 0.00003 0.00000 -0.08940 -0.08816 -1.18326 D19 -3.03186 -0.00014 0.00000 -0.07947 -0.07747 -3.10933 D20 -0.49910 -0.00034 0.00000 -0.16148 -0.16156 -0.66066 D21 -2.67634 -0.00026 0.00000 -0.16492 -0.16392 -2.84026 D22 1.58531 -0.00020 0.00000 -0.16436 -0.16430 1.42102 D23 1.26346 -0.00023 0.00000 -0.13784 -0.13908 1.12439 D24 -0.91377 -0.00015 0.00000 -0.14129 -0.14144 -1.05521 D25 -2.93531 -0.00010 0.00000 -0.14072 -0.14181 -3.07712 D26 3.03410 -0.00022 0.00000 -0.14229 -0.14315 2.89095 D27 0.85686 -0.00014 0.00000 -0.14573 -0.14551 0.71136 D28 -1.16467 -0.00009 0.00000 -0.14517 -0.14588 -1.31055 D29 1.13195 -0.00009 0.00000 -0.00354 -0.00446 1.12748 D30 -1.75970 -0.00008 0.00000 0.00464 0.00335 -1.75634 D31 2.94935 -0.00002 0.00000 0.00025 0.00092 2.95027 D32 0.05771 -0.00002 0.00000 0.00843 0.00873 0.06644 D33 -0.60810 0.00004 0.00000 0.01515 0.01647 -0.59163 D34 2.78344 0.00004 0.00000 0.02332 0.02429 2.80773 D35 -0.93765 -0.00001 0.00000 -0.10055 -0.09990 -1.03755 D36 3.09487 -0.00001 0.00000 -0.10389 -0.10375 2.99112 D37 0.98904 0.00004 0.00000 -0.09479 -0.09446 0.89458 D38 -3.05446 -0.00013 0.00000 -0.09323 -0.09314 3.13558 D39 0.97807 -0.00013 0.00000 -0.09657 -0.09699 0.88107 D40 -1.12776 -0.00007 0.00000 -0.08746 -0.08770 -1.21547 D41 1.17064 -0.00015 0.00000 -0.08994 -0.09103 1.07961 D42 -1.08002 -0.00015 0.00000 -0.09328 -0.09488 -1.17490 D43 3.09734 -0.00009 0.00000 -0.08417 -0.08559 3.01174 D44 2.81002 -0.00019 0.00000 -0.15314 -0.15376 2.65626 D45 -1.44933 -0.00022 0.00000 -0.15925 -0.15905 -1.60839 D46 0.62846 -0.00014 0.00000 -0.14719 -0.14646 0.48200 D47 1.03269 -0.00004 0.00000 -0.13967 -0.13913 0.89355 D48 3.05652 -0.00008 0.00000 -0.14577 -0.14443 2.91209 D49 -1.14887 0.00001 0.00000 -0.13372 -0.13183 -1.28071 D50 -0.73755 -0.00010 0.00000 -0.14017 -0.14031 -0.87785 D51 1.28628 -0.00014 0.00000 -0.14627 -0.14560 1.14068 D52 -2.91910 -0.00005 0.00000 -0.13422 -0.13301 -3.05211 D53 -0.05157 0.00027 0.00000 0.12503 0.12526 0.07369 D54 1.76253 0.00016 0.00000 0.07293 0.07159 1.83411 D55 -1.79731 0.00036 0.00000 0.10282 0.10246 -1.69485 D56 -1.82841 0.00000 0.00000 0.08803 0.08928 -1.73913 D57 -0.01431 -0.00011 0.00000 0.03592 0.03561 0.02130 D58 2.70904 0.00008 0.00000 0.06581 0.06648 2.77552 D59 1.73230 0.00008 0.00000 0.05965 0.06037 1.79267 D60 -2.73678 -0.00004 0.00000 0.00755 0.00669 -2.73009 D61 -0.01343 0.00016 0.00000 0.03744 0.03756 0.02413 D62 1.84479 0.00021 0.00000 -0.01559 -0.01811 1.82668 D63 -1.28667 0.00021 0.00000 -0.01307 -0.01531 -1.30198 D64 -2.83225 -0.00004 0.00000 -0.05849 -0.05804 -2.89029 D65 0.31948 -0.00005 0.00000 -0.05597 -0.05525 0.26423 D66 -0.07814 -0.00012 0.00000 -0.02393 -0.02361 -0.10175 D67 3.07358 -0.00013 0.00000 -0.02141 -0.02081 3.05277 D68 -1.82310 -0.00011 0.00000 -0.02880 -0.02612 -1.84922 D69 1.30618 -0.00005 0.00000 -0.02637 -0.02406 1.28211 D70 0.10012 -0.00015 0.00000 -0.03734 -0.03774 0.06238 D71 -3.05380 -0.00010 0.00000 -0.03491 -0.03568 -3.08948 D72 2.85400 0.00005 0.00000 -0.00169 -0.00198 2.85202 D73 -0.29992 0.00011 0.00000 0.00075 0.00008 -0.29984 D74 -0.08427 0.00001 0.00000 0.19563 0.19581 0.11154 D75 2.08784 -0.00004 0.00000 0.19830 0.19754 2.28538 D76 -2.15093 -0.00006 0.00000 0.20008 0.20033 -1.95061 D77 -2.26360 0.00013 0.00000 0.20468 0.20568 -2.05792 D78 -0.09148 0.00008 0.00000 0.20735 0.20740 0.11592 D79 1.95293 0.00006 0.00000 0.20914 0.21019 2.16312 D80 1.97174 0.00009 0.00000 0.21159 0.21166 2.18341 D81 -2.13933 0.00004 0.00000 0.21427 0.21339 -1.92594 D82 -0.09492 0.00002 0.00000 0.21605 0.21618 0.12126 D83 0.14537 0.00002 0.00000 -0.00054 -0.00133 0.14403 D84 -3.00525 0.00002 0.00000 -0.00278 -0.00382 -3.00907 D85 -0.15327 0.00008 0.00000 0.02234 0.02300 -0.13027 D86 2.99928 0.00003 0.00000 0.02021 0.02119 3.02047 Item Value Threshold Converged? Maximum Force 0.002870 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.411402 0.001800 NO RMS Displacement 0.094623 0.001200 NO Predicted change in Energy=-1.163181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875892 -0.654020 1.493641 2 6 0 1.315300 -1.325383 0.383981 3 6 0 1.308801 1.401214 0.318845 4 6 0 0.881354 0.744069 1.476009 5 1 0 0.331095 -1.172162 2.258419 6 1 0 0.348723 1.287690 2.231224 7 6 0 -0.252489 -0.653108 -1.058596 8 1 0 0.190749 -1.276560 -1.800189 9 6 0 -0.313368 0.705913 -1.037826 10 1 0 0.055132 1.388642 -1.767125 11 1 0 1.148296 2.460285 0.234745 12 1 0 1.154221 -2.384174 0.303599 13 6 0 2.403458 0.805518 -0.540604 14 1 0 2.290559 1.118821 -1.570359 15 1 0 3.344639 1.219309 -0.195111 16 6 0 2.460197 -0.753269 -0.431225 17 1 0 2.492363 -1.210998 -1.411391 18 1 0 3.376948 -1.032982 0.077170 19 6 0 -1.332564 -1.187890 -0.201475 20 6 0 -1.418601 1.104433 -0.136345 21 8 0 -1.917949 -0.078077 0.408604 22 8 0 -1.696910 -2.303079 0.005620 23 8 0 -1.858841 2.175792 0.142635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369363 0.000000 3 C 2.406562 2.727383 0.000000 4 C 1.398211 2.379804 1.397705 0.000000 5 H 1.072455 2.122653 3.367510 2.141703 0.000000 6 H 2.142935 3.342862 2.142856 1.072180 2.460066 7 C 2.790548 2.234043 2.924929 3.108363 3.407723 8 H 3.421447 2.457153 3.593163 3.910671 4.062376 9 C 3.109997 2.966523 2.226080 2.783555 3.848081 10 H 3.934300 3.685270 2.433745 3.408231 4.779004 11 H 3.370151 3.792287 1.074460 2.134805 4.237658 12 H 2.118278 1.073986 3.788573 3.351851 2.442914 13 C 2.932893 2.565089 1.513864 2.527312 4.005052 14 H 3.812131 3.277912 2.147717 3.377374 4.873156 15 H 3.529300 3.305907 2.107576 3.014344 4.562937 16 C 2.494992 1.517453 2.555409 2.893494 3.455826 17 H 3.370818 2.149865 3.349356 3.841186 4.259119 18 H 2.899187 2.104762 3.203272 3.367885 3.748925 19 C 2.834734 2.715299 3.735103 3.383467 2.969695 20 C 3.318691 3.694450 2.781007 2.831843 3.738878 21 O 3.051977 3.465585 3.550813 3.106666 3.110793 22 O 3.398958 3.189429 4.780606 4.253775 3.235256 23 O 4.160748 4.731982 3.265727 3.366955 4.525612 6 7 8 9 10 6 H 0.000000 7 C 3.866661 0.000000 8 H 4.780442 1.065417 0.000000 9 C 3.385782 1.360542 2.183009 0.000000 10 H 4.010385 2.182977 2.668855 1.064795 0.000000 11 H 2.449536 3.650773 4.361405 2.614138 2.520101 12 H 4.224589 2.613618 2.565349 3.674490 4.441851 13 C 3.483886 3.074079 3.289025 2.763746 2.712752 14 H 4.272151 3.141453 3.193724 2.689706 2.260234 15 H 3.855812 4.146189 4.330434 3.788767 3.649761 16 C 3.963896 2.786090 2.701535 3.192153 3.486654 17 H 4.909916 2.823105 2.335143 3.418512 3.581169 18 H 4.381280 3.821921 3.706167 4.229113 4.505569 19 C 3.856585 1.478921 2.210029 2.307538 3.318957 20 C 2.960135 2.302023 3.320769 1.480887 2.216328 21 O 3.213264 2.292835 3.280508 2.298148 3.283004 22 O 4.693778 2.437481 2.806768 3.472320 4.454333 23 O 3.166113 3.467852 4.460282 2.437728 2.816040 11 12 13 14 15 11 H 0.000000 12 H 4.844951 0.000000 13 C 2.216946 3.528088 0.000000 14 H 2.522437 4.132064 1.082266 0.000000 15 H 2.559046 4.246378 1.084624 1.735652 0.000000 16 C 3.534335 2.214811 1.563649 2.197982 2.174638 17 H 4.242003 2.471468 2.198296 2.343939 2.848175 18 H 4.146640 2.611035 2.170117 2.919734 2.268919 19 C 4.433298 2.805405 4.248122 4.507968 5.260311 20 C 2.926603 4.356988 3.854985 3.976742 4.764987 21 O 3.984391 3.842830 4.511795 4.802125 5.453670 22 O 5.553137 2.867807 5.174433 5.485711 6.153432 23 O 3.021969 5.467883 4.528980 4.611839 5.301427 16 17 18 19 20 16 C 0.000000 17 H 1.082255 0.000000 18 H 1.084959 1.740687 0.000000 19 C 3.824489 4.011794 4.720290 0.000000 20 C 4.310810 4.720445 5.254657 2.294861 0.000000 21 O 4.508809 4.903748 5.390512 1.395190 1.394506 22 O 4.458059 4.555279 5.230899 1.191337 3.421805 23 O 5.250029 5.728727 6.141172 3.421949 1.191408 21 22 23 21 O 0.000000 22 O 2.271979 0.000000 23 O 2.270278 4.483892 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 0.784417 -0.641549 1.463799 2 6 0 1.218754 -1.340744 0.369435 3 6 0 1.263640 1.383898 0.255721 4 6 0 0.816118 0.755657 1.421317 5 1 0 0.224837 -1.135693 2.233768 6 1 0 0.288605 1.322525 2.162910 7 6 0 -0.326339 -0.665468 -1.096046 8 1 0 0.110215 -1.310237 -1.823237 9 6 0 -0.361956 0.694603 -1.099911 10 1 0 0.024193 1.357187 -1.838599 11 1 0 1.123527 2.444086 0.151634 12 1 0 1.038473 -2.397634 0.306768 13 6 0 2.352806 0.752672 -0.585144 14 1 0 2.252798 1.049499 -1.621093 15 1 0 3.299178 1.155055 -0.240357 16 6 0 2.379666 -0.804687 -0.447627 17 1 0 2.409951 -1.280438 -1.419233 18 1 0 3.287547 -1.092202 0.072204 19 6 0 -1.422030 -1.164656 -0.237279 20 6 0 -1.465666 1.129668 -0.213587 21 8 0 -1.990720 -0.033409 0.348746 22 8 0 -1.808549 -2.268999 -0.012971 23 8 0 -1.887704 2.213844 0.043121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2314942 0.9041572 0.6784991 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 825.7098504829 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= 2.89D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.014516 0.001281 -0.004934 Ang= 1.76 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) = -605.609167568 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0020 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 -0.001174748 0.004155038 -0.000142445 2 6 0.003425530 0.000147811 -0.001512499 3 6 -0.009183661 -0.011142676 0.020412629 4 6 0.007962101 0.008668590 -0.018382922 5 1 -0.000233298 0.000479065 -0.000255869 6 1 0.000326422 0.000237967 -0.000401220 7 6 0.000193454 -0.013572164 -0.001319898 8 1 -0.000411352 0.001707824 -0.001290891 9 6 0.001916988 0.009269753 0.003543592 10 1 -0.000182318 -0.000960465 -0.001008354 11 1 -0.000195233 -0.000456266 0.000290074 12 1 -0.000581023 0.000194656 0.000843521 13 6 0.000881327 -0.001826637 -0.000940537 14 1 0.000229454 -0.000054840 0.000161022 15 1 0.000478535 -0.000909510 0.000636904 16 6 0.000387360 0.001518925 -0.001063123 17 1 0.000227066 0.000855569 0.000102088 18 1 -0.000034264 -0.000116345 0.000065589 19 6 -0.000709730 0.003056161 -0.000316396 20 6 -0.001573269 -0.000998583 -0.000125123 21 8 -0.000765865 0.000345685 0.000502154 22 8 -0.000618970 -0.000884342 0.000234067 23 8 -0.000364505 0.000284784 -0.000032362 ------------------------------------------------------------------- Cartesian Forces: Max 0.020412629 RMS 0.004596912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021770379 RMS 0.002051071 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05355 0.00114 0.00466 0.01128 0.01280 Eigenvalues --- 0.01623 0.01752 0.01841 0.02172 0.02312 Eigenvalues --- 0.02739 0.03028 0.03117 0.03881 0.04276 Eigenvalues --- 0.04484 0.04589 0.04634 0.04757 0.04892 Eigenvalues --- 0.05214 0.05500 0.05595 0.06149 0.07435 Eigenvalues --- 0.07762 0.08218 0.08642 0.09052 0.09425 Eigenvalues --- 0.09919 0.11971 0.12579 0.12690 0.13199 Eigenvalues --- 0.17325 0.18090 0.19464 0.21474 0.23192 Eigenvalues --- 0.24838 0.25343 0.25921 0.26617 0.28379 Eigenvalues --- 0.33431 0.34120 0.36711 0.37071 0.37554 Eigenvalues --- 0.37829 0.37937 0.38076 0.38197 0.38251 Eigenvalues --- 0.38381 0.38578 0.40319 0.40471 0.44523 Eigenvalues --- 0.61887 1.03501 1.04884 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D6 D60 1 -0.58856 -0.57954 0.13876 0.13406 0.13263 D34 D58 D3 D20 D33 1 -0.12742 -0.12237 0.12071 -0.11511 -0.11460 RFO step: Lambda0=8.014202617D-06 Lambda=-2.22370654D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01900335 RMS(Int)= 0.00019480 Iteration 2 RMS(Cart)= 0.00023921 RMS(Int)= 0.00007483 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58772 0.00046 0.00000 0.00300 0.00299 2.59071 R2 2.64224 -0.00149 0.00000 -0.00314 -0.00310 2.63914 R3 2.02665 -0.00030 0.00000 -0.00069 -0.00069 2.02596 R4 4.22173 0.00016 0.00000 0.00511 0.00520 4.22693 R5 2.02954 -0.00017 0.00000 -0.00031 -0.00031 2.02923 R6 2.86757 -0.00065 0.00000 0.00031 0.00029 2.86786 R7 2.64128 -0.02177 0.00000 -0.05710 -0.05706 2.58422 R8 4.20668 0.00015 0.00000 -0.00826 -0.00837 4.19831 R9 2.03044 -0.00044 0.00000 -0.00043 -0.00043 2.03001 R10 2.86079 0.00273 0.00000 0.01008 0.01010 2.87089 R11 2.02613 -0.00032 0.00000 0.00003 0.00003 2.02616 R12 2.01335 -0.00027 0.00000 -0.00082 -0.00082 2.01253 R13 2.57105 0.00668 0.00000 0.02495 0.02492 2.59597 R14 2.79476 0.00101 0.00000 0.00286 0.00284 2.79760 R15 2.01217 0.00001 0.00000 0.00035 0.00035 2.01252 R16 2.79847 0.00120 0.00000 0.00183 0.00184 2.80031 R17 2.04519 -0.00019 0.00000 -0.00089 -0.00089 2.04430 R18 2.04964 0.00027 0.00000 0.00061 0.00061 2.05026 R19 2.95487 -0.00283 0.00000 -0.00902 -0.00902 2.94584 R20 2.04516 -0.00045 0.00000 -0.00108 -0.00108 2.04408 R21 2.05027 0.00003 0.00000 0.00002 0.00002 2.05029 R22 2.63653 0.00061 0.00000 -0.00116 -0.00116 2.63536 R23 2.25130 0.00106 0.00000 0.00094 0.00094 2.25225 R24 2.63523 -0.00031 0.00000 -0.00291 -0.00290 2.63233 R25 2.25143 0.00038 0.00000 0.00054 0.00054 2.25198 A1 2.07004 -0.00011 0.00000 0.00212 0.00203 2.07206 A2 2.09902 0.00038 0.00000 -0.00115 -0.00112 2.09791 A3 2.08756 -0.00020 0.00000 -0.00164 -0.00157 2.08600 A4 1.72191 -0.00163 0.00000 -0.00723 -0.00723 1.71468 A5 2.08962 0.00136 0.00000 -0.00467 -0.00466 2.08496 A6 2.08586 -0.00202 0.00000 0.00202 0.00194 2.08780 A7 1.71437 -0.00129 0.00000 -0.00146 -0.00150 1.71288 A8 1.63998 0.00293 0.00000 0.00273 0.00273 1.64271 A9 2.03157 0.00067 0.00000 0.00533 0.00537 2.03694 A10 1.70606 0.00087 0.00000 0.00354 0.00351 1.70957 A11 2.07435 -0.00067 0.00000 0.00536 0.00537 2.07972 A12 2.10151 0.00068 0.00000 0.00320 0.00315 2.10465 A13 1.72269 -0.00073 0.00000 -0.00177 -0.00168 1.72101 A14 1.62885 0.00051 0.00000 0.00503 0.00494 1.63379 A15 2.03917 -0.00026 0.00000 -0.01136 -0.01133 2.02784 A16 2.07345 0.00289 0.00000 0.00330 0.00326 2.07671 A17 2.08996 -0.00087 0.00000 -0.00394 -0.00391 2.08605 A18 2.09058 -0.00190 0.00000 0.00138 0.00141 2.09199 A19 1.55221 0.00067 0.00000 0.01014 0.00998 1.56219 A20 1.89878 -0.00291 0.00000 -0.01630 -0.01634 1.88243 A21 1.60026 0.00311 0.00000 0.02493 0.02490 1.62517 A22 2.23161 0.00070 0.00000 -0.00882 -0.00876 2.22285 A23 2.08936 0.00127 0.00000 0.01185 0.01157 2.10093 A24 1.89618 -0.00212 0.00000 -0.00864 -0.00856 1.88762 A25 1.86366 -0.00007 0.00000 0.00726 0.00711 1.87076 A26 1.53575 0.00063 0.00000 0.01189 0.01201 1.54776 A27 1.65972 0.00053 0.00000 0.00469 0.00477 1.66450 A28 2.23258 -0.00047 0.00000 -0.01035 -0.01041 2.22217 A29 1.88756 -0.00027 0.00000 -0.00157 -0.00167 1.88589 A30 2.09749 0.00034 0.00000 0.00269 0.00254 2.10003 A31 1.92925 0.00033 0.00000 -0.00001 0.00008 1.92933 A32 1.87182 -0.00034 0.00000 -0.00332 -0.00332 1.86850 A33 1.95929 0.00069 0.00000 0.00252 0.00238 1.96167 A34 1.85788 0.00031 0.00000 0.00348 0.00346 1.86134 A35 1.93792 -0.00021 0.00000 0.00123 0.00118 1.93910 A36 1.90345 -0.00084 0.00000 -0.00411 -0.00398 1.89947 A37 1.96714 -0.00204 0.00000 -0.00513 -0.00535 1.96180 A38 1.92784 0.00077 0.00000 0.00436 0.00439 1.93224 A39 1.86354 0.00082 0.00000 0.00005 0.00015 1.86369 A40 1.93837 0.00115 0.00000 -0.00087 -0.00081 1.93755 A41 1.89700 -0.00039 0.00000 0.00221 0.00229 1.89929 A42 1.86527 -0.00027 0.00000 -0.00037 -0.00041 1.86486 A43 1.84648 0.00143 0.00000 0.00641 0.00637 1.85285 A44 2.29507 -0.00040 0.00000 -0.00239 -0.00237 2.29269 A45 2.14157 -0.00103 0.00000 -0.00398 -0.00396 2.13761 A46 1.85140 0.00048 0.00000 0.00260 0.00260 1.85400 A47 2.29203 -0.00013 0.00000 -0.00145 -0.00145 2.29059 A48 2.13971 -0.00035 0.00000 -0.00115 -0.00115 2.13856 A49 1.93201 0.00051 0.00000 0.00148 0.00146 1.93347 D1 -1.11971 -0.00189 0.00000 -0.00589 -0.00597 -1.12568 D2 -2.94692 0.00025 0.00000 0.00183 0.00172 -2.94520 D3 0.61840 0.00008 0.00000 -0.00651 -0.00662 0.61178 D4 1.77541 -0.00163 0.00000 -0.00913 -0.00916 1.76625 D5 -0.05180 0.00051 0.00000 -0.00141 -0.00147 -0.05327 D6 -2.76966 0.00034 0.00000 -0.00975 -0.00981 -2.77947 D7 0.02225 0.00017 0.00000 -0.00795 -0.00800 0.01425 D8 2.90618 0.00044 0.00000 -0.00451 -0.00450 2.90168 D9 -2.87452 -0.00017 0.00000 -0.00479 -0.00489 -2.87941 D10 0.00940 0.00010 0.00000 -0.00136 -0.00139 0.00801 D11 -3.09241 -0.00166 0.00000 0.00329 0.00315 -3.08926 D12 0.92274 -0.00195 0.00000 0.01279 0.01267 0.93541 D13 -1.00333 -0.00039 0.00000 0.01527 0.01535 -0.98798 D14 -0.96442 -0.00102 0.00000 -0.00391 -0.00400 -0.96842 D15 3.05073 -0.00131 0.00000 0.00559 0.00552 3.05625 D16 1.12466 0.00026 0.00000 0.00807 0.00820 1.13286 D17 1.08478 0.00005 0.00000 0.00185 0.00180 1.08658 D18 -1.18326 -0.00024 0.00000 0.01135 0.01132 -1.17194 D19 -3.10933 0.00132 0.00000 0.01383 0.01400 -3.09533 D20 -0.66066 0.00178 0.00000 0.03645 0.03641 -0.62425 D21 -2.84026 0.00119 0.00000 0.03806 0.03810 -2.80216 D22 1.42102 0.00065 0.00000 0.03622 0.03623 1.45724 D23 1.12439 0.00123 0.00000 0.03005 0.02998 1.15437 D24 -1.05521 0.00065 0.00000 0.03165 0.03167 -1.02354 D25 -3.07712 0.00010 0.00000 0.02982 0.02980 -3.04732 D26 2.89095 0.00142 0.00000 0.03072 0.03064 2.92159 D27 0.71136 0.00083 0.00000 0.03233 0.03233 0.74369 D28 -1.31055 0.00029 0.00000 0.03049 0.03046 -1.28010 D29 1.12748 0.00105 0.00000 0.00731 0.00731 1.13479 D30 -1.75634 0.00062 0.00000 0.00467 0.00459 -1.75175 D31 2.95027 0.00053 0.00000 0.00888 0.00899 2.95926 D32 0.06644 0.00010 0.00000 0.00624 0.00628 0.07272 D33 -0.59163 -0.00025 0.00000 -0.00152 -0.00142 -0.59305 D34 2.80773 -0.00067 0.00000 -0.00416 -0.00413 2.80360 D35 -1.03755 -0.00053 0.00000 0.01142 0.01151 -1.02604 D36 2.99112 -0.00024 0.00000 0.01669 0.01669 3.00781 D37 0.89458 -0.00064 0.00000 0.01295 0.01297 0.90756 D38 3.13558 0.00012 0.00000 0.00536 0.00543 3.14101 D39 0.88107 0.00041 0.00000 0.01062 0.01060 0.89167 D40 -1.21547 0.00001 0.00000 0.00688 0.00689 -1.20858 D41 1.07961 0.00039 0.00000 0.01620 0.01625 1.09587 D42 -1.17490 0.00068 0.00000 0.02146 0.02143 -1.15347 D43 3.01174 0.00028 0.00000 0.01772 0.01771 3.02946 D44 2.65626 0.00097 0.00000 0.03091 0.03091 2.68717 D45 -1.60839 0.00132 0.00000 0.03317 0.03319 -1.57520 D46 0.48200 0.00048 0.00000 0.02744 0.02754 0.50954 D47 0.89355 -0.00048 0.00000 0.02314 0.02320 0.91676 D48 2.91209 -0.00013 0.00000 0.02540 0.02548 2.93757 D49 -1.28071 -0.00097 0.00000 0.01968 0.01984 -1.26087 D50 -0.87785 0.00012 0.00000 0.02434 0.02437 -0.85348 D51 1.14068 0.00047 0.00000 0.02659 0.02665 1.16734 D52 -3.05211 -0.00037 0.00000 0.02087 0.02101 -3.03110 D53 0.07369 -0.00160 0.00000 -0.02372 -0.02367 0.05002 D54 1.83411 -0.00103 0.00000 -0.00624 -0.00634 1.82777 D55 -1.69485 -0.00207 0.00000 -0.03124 -0.03119 -1.72604 D56 -1.73913 -0.00033 0.00000 -0.01849 -0.01842 -1.75754 D57 0.02130 0.00025 0.00000 -0.00101 -0.00109 0.02021 D58 2.77552 -0.00079 0.00000 -0.02601 -0.02594 2.74958 D59 1.79267 -0.00008 0.00000 -0.00543 -0.00539 1.78729 D60 -2.73009 0.00050 0.00000 0.01204 0.01194 -2.71815 D61 0.02413 -0.00054 0.00000 -0.01296 -0.01291 0.01122 D62 1.82668 -0.00174 0.00000 0.00098 0.00082 1.82750 D63 -1.30198 -0.00175 0.00000 -0.00266 -0.00282 -1.30480 D64 -2.89029 0.00084 0.00000 0.02720 0.02731 -2.86298 D65 0.26423 0.00082 0.00000 0.02356 0.02367 0.28790 D66 -0.10175 0.00055 0.00000 0.01049 0.01047 -0.09128 D67 3.05277 0.00053 0.00000 0.00684 0.00683 3.05961 D68 -1.84922 0.00025 0.00000 0.00134 0.00149 -1.84772 D69 1.28211 0.00042 0.00000 0.00244 0.00257 1.28468 D70 0.06238 0.00032 0.00000 0.01058 0.01058 0.07296 D71 -3.08948 0.00049 0.00000 0.01169 0.01166 -3.07782 D72 2.85202 -0.00082 0.00000 -0.01545 -0.01552 2.83650 D73 -0.29984 -0.00065 0.00000 -0.01435 -0.01444 -0.31428 D74 0.11154 0.00049 0.00000 -0.03615 -0.03609 0.07545 D75 2.28538 0.00086 0.00000 -0.03494 -0.03495 2.25043 D76 -1.95061 0.00096 0.00000 -0.03455 -0.03453 -1.98514 D77 -2.05792 -0.00030 0.00000 -0.03896 -0.03887 -2.09679 D78 0.11592 0.00007 0.00000 -0.03774 -0.03773 0.07819 D79 2.16312 0.00017 0.00000 -0.03736 -0.03731 2.12580 D80 2.18341 -0.00006 0.00000 -0.04142 -0.04136 2.14204 D81 -1.92594 0.00032 0.00000 -0.04021 -0.04022 -1.96616 D82 0.12126 0.00042 0.00000 -0.03982 -0.03980 0.08146 D83 0.14403 -0.00016 0.00000 -0.00297 -0.00304 0.14100 D84 -3.00907 -0.00014 0.00000 0.00028 0.00021 -3.00886 D85 -0.13027 -0.00002 0.00000 -0.00410 -0.00411 -0.13439 D86 3.02047 -0.00017 0.00000 -0.00508 -0.00507 3.01540 Item Value Threshold Converged? Maximum Force 0.021770 0.000450 NO RMS Force 0.002051 0.000300 NO Maximum Displacement 0.086598 0.001800 NO RMS Displacement 0.019004 0.001200 NO Predicted change in Energy=-1.156018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889715 -0.648278 1.488378 2 6 0 1.332406 -1.324545 0.381049 3 6 0 1.302002 1.392988 0.333056 4 6 0 0.883412 0.748065 1.463958 5 1 0 0.348257 -1.165620 2.255553 6 1 0 0.343236 1.287217 2.217040 7 6 0 -0.259825 -0.674899 -1.049336 8 1 0 0.172416 -1.296379 -1.798417 9 6 0 -0.308007 0.697859 -1.030904 10 1 0 0.064083 1.366988 -1.771172 11 1 0 1.141829 2.451517 0.244504 12 1 0 1.175602 -2.384605 0.311921 13 6 0 2.412155 0.808910 -0.523920 14 1 0 2.318397 1.145503 -1.547735 15 1 0 3.347972 1.210173 -0.149286 16 6 0 2.465342 -0.747173 -0.447338 17 1 0 2.476885 -1.184050 -1.436802 18 1 0 3.389948 -1.042360 0.037557 19 6 0 -1.352406 -1.186323 -0.191213 20 6 0 -1.424789 1.106354 -0.146683 21 8 0 -1.935846 -0.067385 0.402431 22 8 0 -1.730032 -2.295789 0.025488 23 8 0 -1.865749 2.181821 0.116114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370946 0.000000 3 C 2.381495 2.718127 0.000000 4 C 1.396571 2.381176 1.367510 0.000000 5 H 1.072090 2.123104 3.339476 2.138973 0.000000 6 H 2.139095 3.342248 2.116558 1.072198 2.453145 7 C 2.786062 2.236793 2.937085 3.106198 3.396007 8 H 3.426014 2.469097 3.612733 3.915144 4.059888 9 C 3.097322 2.962209 2.221648 2.765201 3.834584 10 H 3.920157 3.672199 2.441495 3.394176 4.765436 11 H 3.349554 3.783333 1.074235 2.110828 4.213995 12 H 2.116746 1.073821 3.779766 3.350550 2.438879 13 C 2.913857 2.556650 1.519208 2.508469 3.985463 14 H 3.804835 3.285350 2.152134 3.359678 4.867005 15 H 3.489815 3.281548 2.109992 2.981636 4.519505 16 C 2.497875 1.517606 2.557862 2.896772 3.458723 17 H 3.370881 2.152708 3.339741 3.832314 4.262028 18 H 2.917422 2.105016 3.221453 3.394549 3.766508 19 C 2.852652 2.748600 3.738126 3.388263 2.979824 20 C 3.333030 3.713475 2.783469 2.837310 3.751839 21 O 3.082290 3.501768 3.552628 3.120899 3.139635 22 O 3.423070 3.232377 4.784862 4.261963 3.251116 23 O 4.181525 4.753208 3.271692 3.380862 4.548009 6 7 8 9 10 6 H 0.000000 7 C 3.857822 0.000000 8 H 4.777870 1.064985 0.000000 9 C 3.364610 1.373727 2.190175 0.000000 10 H 3.998766 2.189810 2.665708 1.064980 0.000000 11 H 2.425746 3.662394 4.377215 2.608449 2.529959 12 H 4.219548 2.614682 2.577623 3.675031 4.432741 13 C 3.467285 3.101166 3.327614 2.769232 2.716713 14 H 4.253807 3.195230 3.260500 2.713945 2.276161 15 H 3.825424 4.168907 4.368820 3.795510 3.665928 16 C 3.967491 2.791803 2.717454 3.181215 3.462406 17 H 4.900018 2.810507 2.335372 3.385552 3.527210 18 H 4.411295 3.825861 3.713198 4.224316 4.487520 19 C 3.846203 1.480426 2.218174 2.312139 3.319956 20 C 2.957332 2.311879 3.324517 1.481862 2.218927 21 O 3.212782 2.299075 3.286172 2.299979 3.283549 22 O 4.683937 2.438040 2.818645 3.478512 4.456767 23 O 3.177077 3.478233 4.462893 2.438104 2.819584 11 12 13 14 15 11 H 0.000000 12 H 4.836710 0.000000 13 C 2.214127 3.525086 0.000000 14 H 2.510399 4.150417 1.081796 0.000000 15 H 2.561849 4.225438 1.084950 1.737777 0.000000 16 C 3.530148 2.218353 1.558873 2.194240 2.167734 17 H 4.222145 2.488513 2.193042 2.337572 2.854609 18 H 4.159813 2.603887 2.167611 2.906565 2.260658 19 C 4.432260 2.842507 4.273589 4.555475 5.276220 20 C 2.924041 4.377116 3.866900 3.996988 4.773890 21 O 3.980187 3.880567 4.531129 4.834545 5.463998 22 O 5.552699 2.921068 5.205643 5.541416 6.173203 23 O 3.022374 5.490027 4.538170 4.620543 5.310124 16 17 18 19 20 16 C 0.000000 17 H 1.081681 0.000000 18 H 1.084968 1.739970 0.000000 19 C 3.851448 4.026781 4.750051 0.000000 20 C 4.319615 4.704616 5.275662 2.294251 0.000000 21 O 4.533726 4.909370 5.426582 1.394574 1.392971 22 O 4.496992 4.590469 5.271188 1.191837 3.420145 23 O 5.258785 5.709562 6.166349 3.420871 1.191695 21 22 23 21 O 0.000000 22 O 2.269411 0.000000 23 O 2.268440 4.480582 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 0.803568 -0.644090 1.455107 2 6 0 1.237027 -1.345606 0.359899 3 6 0 1.264187 1.370976 0.272374 4 6 0 0.826840 0.751572 1.410420 5 1 0 0.247762 -1.138680 2.227012 6 1 0 0.294671 1.312897 2.152927 7 6 0 -0.334489 -0.683567 -1.087610 8 1 0 0.088015 -1.324865 -1.825458 9 6 0 -0.353783 0.690023 -1.089315 10 1 0 0.035773 1.340304 -1.837355 11 1 0 1.126795 2.431234 0.167697 12 1 0 1.058214 -2.403030 0.305368 13 6 0 2.365735 0.751237 -0.570544 14 1 0 2.283851 1.074749 -1.599582 15 1 0 3.308060 1.138157 -0.197141 16 6 0 2.385724 -0.804336 -0.471154 17 1 0 2.392638 -1.255755 -1.454113 18 1 0 3.301636 -1.111793 0.022536 19 6 0 -1.441587 -1.159324 -0.227581 20 6 0 -1.465789 1.134774 -0.216644 21 8 0 -2.004038 -0.019820 0.346890 22 8 0 -1.843538 -2.257323 0.003308 23 8 0 -1.885175 2.222996 0.028353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364203 0.8966984 0.6735507 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 824.9616483114 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= 2.91D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000193 -0.000951 0.001937 Ang= 0.25 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) = -605.610211058 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 -0.000467442 -0.000253763 -0.000569529 2 6 0.000733018 0.000433972 0.000233092 3 6 0.001982612 0.002320702 -0.003464404 4 6 -0.000828095 -0.001981722 0.003120151 5 1 -0.000170249 0.000000818 -0.000085837 6 1 0.000113801 -0.000106853 0.000232901 7 6 -0.000650981 0.002651926 0.001071656 8 1 -0.000118047 0.000606267 -0.000551951 9 6 0.000588302 -0.003553930 0.000779794 10 1 -0.000025091 -0.000466115 -0.000407161 11 1 -0.000442469 -0.000085624 0.000035661 12 1 -0.000032098 -0.000042879 0.000475105 13 6 0.000113482 0.000385199 0.000256612 14 1 0.000120992 0.000088179 0.000065141 15 1 -0.000077045 -0.000106349 0.000250144 16 6 -0.000368940 -0.000025605 -0.000549899 17 1 -0.000039568 0.000069914 -0.000011168 18 1 -0.000057577 -0.000156729 0.000019970 19 6 -0.000329080 0.000318508 -0.000562408 20 6 -0.000484865 -0.000074923 -0.000769467 21 8 0.000356267 -0.000001677 0.000405345 22 8 0.000073598 -0.000069937 0.000043407 23 8 0.000009472 0.000050620 -0.000017155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003553930 RMS 0.000958064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003475931 RMS 0.000418922 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05340 -0.00580 0.00518 0.01140 0.01280 Eigenvalues --- 0.01625 0.01757 0.01876 0.02176 0.02504 Eigenvalues --- 0.02762 0.03018 0.03123 0.03868 0.04275 Eigenvalues --- 0.04496 0.04593 0.04652 0.04776 0.04909 Eigenvalues --- 0.05230 0.05496 0.05616 0.06162 0.07455 Eigenvalues --- 0.07775 0.08218 0.08651 0.09100 0.09446 Eigenvalues --- 0.09964 0.11973 0.12595 0.12685 0.13252 Eigenvalues --- 0.17338 0.18124 0.19666 0.21496 0.23210 Eigenvalues --- 0.24885 0.25360 0.25945 0.26612 0.28735 Eigenvalues --- 0.33505 0.34883 0.36713 0.37079 0.37770 Eigenvalues --- 0.37829 0.38028 0.38077 0.38230 0.38363 Eigenvalues --- 0.38438 0.39555 0.40320 0.40732 0.44579 Eigenvalues --- 0.61910 1.03501 1.04887 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D6 1 -0.58998 -0.57695 0.13424 0.13366 0.13345 D34 D58 D3 D20 D33 1 -0.12690 -0.12204 0.12014 -0.11633 -0.11516 RFO step: Lambda0=1.305781270D-06 Lambda=-6.03268898D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07172447 RMS(Int)= 0.00249644 Iteration 2 RMS(Cart)= 0.00330709 RMS(Int)= 0.00071107 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.00071106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59071 -0.00035 0.00000 -0.00441 -0.00439 2.58632 R2 2.63914 -0.00041 0.00000 -0.00424 -0.00385 2.63529 R3 2.02596 0.00002 0.00000 0.00073 0.00073 2.02668 R4 4.22693 0.00034 0.00000 0.00036 0.00012 4.22705 R5 2.02923 0.00002 0.00000 0.00063 0.00063 2.02986 R6 2.86786 0.00009 0.00000 -0.00160 -0.00153 2.86633 R7 2.58422 0.00348 0.00000 0.04269 0.04306 2.62727 R8 4.19831 0.00045 0.00000 0.02962 0.02961 4.22792 R9 2.03001 -0.00002 0.00000 -0.00135 -0.00135 2.02866 R10 2.87089 -0.00048 0.00000 -0.00733 -0.00737 2.86352 R11 2.02616 0.00005 0.00000 -0.00007 -0.00007 2.02609 R12 2.01253 -0.00001 0.00000 0.00079 0.00079 2.01332 R13 2.59597 -0.00288 0.00000 -0.03919 -0.03982 2.55615 R14 2.79760 -0.00013 0.00000 -0.00219 -0.00214 2.79546 R15 2.01252 -0.00002 0.00000 0.00174 0.00174 2.01426 R16 2.80031 0.00000 0.00000 -0.00428 -0.00446 2.79585 R17 2.04430 -0.00004 0.00000 -0.00097 -0.00097 2.04333 R18 2.05026 -0.00002 0.00000 -0.00012 -0.00012 2.05014 R19 2.94584 0.00004 0.00000 0.00489 0.00490 2.95074 R20 2.04408 -0.00002 0.00000 -0.00102 -0.00102 2.04306 R21 2.05029 0.00000 0.00000 0.00055 0.00055 2.05084 R22 2.63536 -0.00028 0.00000 0.00072 0.00095 2.63631 R23 2.25225 0.00005 0.00000 -0.00029 -0.00029 2.25195 R24 2.63233 -0.00025 0.00000 0.00549 0.00560 2.63794 R25 2.25198 0.00004 0.00000 -0.00004 -0.00004 2.25194 A1 2.07206 0.00017 0.00000 0.01307 0.01209 2.08416 A2 2.09791 -0.00009 0.00000 -0.01005 -0.00958 2.08833 A3 2.08600 -0.00006 0.00000 -0.00303 -0.00252 2.08348 A4 1.71468 -0.00010 0.00000 -0.02412 -0.02379 1.69089 A5 2.08496 -0.00043 0.00000 -0.02561 -0.02541 2.05956 A6 2.08780 0.00044 0.00000 0.02263 0.02156 2.10936 A7 1.71288 0.00018 0.00000 0.01066 0.01091 1.72379 A8 1.64271 -0.00008 0.00000 -0.00232 -0.00302 1.63969 A9 2.03694 0.00000 0.00000 0.01010 0.01083 2.04777 A10 1.70957 -0.00052 0.00000 -0.01481 -0.01491 1.69466 A11 2.07972 0.00010 0.00000 0.00339 0.00349 2.08321 A12 2.10465 -0.00008 0.00000 -0.01920 -0.01988 2.08478 A13 1.72101 0.00025 0.00000 0.00104 0.00131 1.72232 A14 1.63379 0.00015 0.00000 0.01740 0.01677 1.65056 A15 2.02784 0.00003 0.00000 0.01454 0.01523 2.04307 A16 2.07671 -0.00062 0.00000 -0.01024 -0.01088 2.06582 A17 2.08605 0.00009 0.00000 -0.00080 -0.00049 2.08556 A18 2.09199 0.00049 0.00000 0.01068 0.01099 2.10298 A19 1.56219 0.00017 0.00000 0.01034 0.00980 1.57199 A20 1.88243 0.00028 0.00000 -0.01519 -0.01763 1.86481 A21 1.62517 -0.00022 0.00000 0.05814 0.05937 1.68453 A22 2.22285 -0.00059 0.00000 -0.04278 -0.04257 2.18028 A23 2.10093 0.00012 0.00000 0.02037 0.01918 2.12011 A24 1.88762 0.00039 0.00000 0.00482 0.00475 1.89237 A25 1.87076 0.00039 0.00000 0.03135 0.03009 1.90086 A26 1.54776 -0.00007 0.00000 0.02502 0.02648 1.57423 A27 1.66450 -0.00001 0.00000 -0.00603 -0.00581 1.65869 A28 2.22217 -0.00031 0.00000 -0.03430 -0.03514 2.18702 A29 1.88589 0.00020 0.00000 0.00827 0.00804 1.89393 A30 2.10003 -0.00001 0.00000 0.00462 0.00424 2.10427 A31 1.92933 0.00000 0.00000 0.00006 0.00108 1.93041 A32 1.86850 0.00002 0.00000 -0.00901 -0.00791 1.86059 A33 1.96167 -0.00011 0.00000 0.00789 0.00442 1.96609 A34 1.86134 0.00002 0.00000 0.00824 0.00771 1.86905 A35 1.93910 -0.00009 0.00000 -0.00227 -0.00124 1.93786 A36 1.89947 0.00018 0.00000 -0.00523 -0.00424 1.89523 A37 1.96180 0.00019 0.00000 0.00503 0.00174 1.96353 A38 1.93224 0.00008 0.00000 0.00488 0.00606 1.93830 A39 1.86369 -0.00027 0.00000 -0.00812 -0.00732 1.85638 A40 1.93755 -0.00021 0.00000 0.00192 0.00258 1.94013 A41 1.89929 0.00016 0.00000 -0.00397 -0.00275 1.89654 A42 1.86486 0.00003 0.00000 -0.00064 -0.00112 1.86373 A43 1.85285 -0.00003 0.00000 -0.00422 -0.00471 1.84814 A44 2.29269 -0.00005 0.00000 0.00221 0.00246 2.29515 A45 2.13761 0.00007 0.00000 0.00199 0.00223 2.13984 A46 1.85400 0.00002 0.00000 -0.00810 -0.00891 1.84509 A47 2.29059 -0.00005 0.00000 0.00653 0.00694 2.29753 A48 2.13856 0.00004 0.00000 0.00154 0.00193 2.14049 A49 1.93347 -0.00063 0.00000 -0.00812 -0.00860 1.92487 D1 -1.12568 -0.00008 0.00000 -0.02487 -0.02406 -1.14974 D2 -2.94520 -0.00011 0.00000 -0.01506 -0.01568 -2.96088 D3 0.61178 -0.00013 0.00000 -0.03660 -0.03725 0.57453 D4 1.76625 -0.00004 0.00000 -0.02530 -0.02439 1.74185 D5 -0.05327 -0.00007 0.00000 -0.01549 -0.01601 -0.06928 D6 -2.77947 -0.00009 0.00000 -0.03703 -0.03759 -2.81706 D7 0.01425 0.00013 0.00000 -0.01275 -0.01268 0.00158 D8 2.90168 0.00004 0.00000 -0.01276 -0.01273 2.88894 D9 -2.87941 0.00010 0.00000 -0.01129 -0.01130 -2.89072 D10 0.00801 0.00001 0.00000 -0.01129 -0.01136 -0.00335 D11 -3.08926 0.00010 0.00000 0.04403 0.04332 -3.04594 D12 0.93541 0.00060 0.00000 0.08988 0.08946 1.02486 D13 -0.98798 0.00022 0.00000 0.06631 0.06630 -0.92168 D14 -0.96842 -0.00033 0.00000 0.01389 0.01357 -0.95485 D15 3.05625 0.00017 0.00000 0.05975 0.05970 3.11595 D16 1.13286 -0.00021 0.00000 0.03617 0.03655 1.16941 D17 1.08658 -0.00032 0.00000 0.02543 0.02577 1.11235 D18 -1.17194 0.00018 0.00000 0.07128 0.07190 -1.10004 D19 -3.09533 -0.00020 0.00000 0.04771 0.04875 -3.04658 D20 -0.62425 -0.00012 0.00000 0.12105 0.12087 -0.50339 D21 -2.80216 -0.00005 0.00000 0.11105 0.11147 -2.69070 D22 1.45724 0.00002 0.00000 0.11387 0.11383 1.57107 D23 1.15437 -0.00020 0.00000 0.09592 0.09517 1.24953 D24 -1.02354 -0.00013 0.00000 0.08591 0.08577 -0.93777 D25 -3.04732 -0.00006 0.00000 0.08874 0.08813 -2.95919 D26 2.92159 -0.00004 0.00000 0.10852 0.10787 3.02946 D27 0.74369 0.00003 0.00000 0.09852 0.09847 0.84215 D28 -1.28010 0.00010 0.00000 0.10134 0.10083 -1.17927 D29 1.13479 -0.00029 0.00000 -0.01251 -0.01291 1.12188 D30 -1.75175 -0.00014 0.00000 -0.01079 -0.01111 -1.76286 D31 2.95926 -0.00028 0.00000 -0.01938 -0.01951 2.93975 D32 0.07272 -0.00013 0.00000 -0.01765 -0.01771 0.05501 D33 -0.59305 -0.00013 0.00000 -0.01943 -0.01908 -0.61213 D34 2.80360 0.00002 0.00000 -0.01771 -0.01729 2.78631 D35 -1.02604 0.00006 0.00000 0.07709 0.07735 -0.94869 D36 3.00781 0.00033 0.00000 0.09741 0.09715 3.10496 D37 0.90756 0.00035 0.00000 0.09055 0.09049 0.99805 D38 3.14101 0.00003 0.00000 0.07717 0.07723 -3.06494 D39 0.89167 0.00030 0.00000 0.09749 0.09704 0.98871 D40 -1.20858 0.00032 0.00000 0.09063 0.09038 -1.11821 D41 1.09587 -0.00007 0.00000 0.05862 0.05791 1.15378 D42 -1.15347 0.00020 0.00000 0.07894 0.07772 -1.07575 D43 3.02946 0.00022 0.00000 0.07208 0.07106 3.10051 D44 2.68717 -0.00012 0.00000 0.10836 0.10774 2.79491 D45 -1.57520 -0.00008 0.00000 0.11309 0.11298 -1.46222 D46 0.50954 0.00008 0.00000 0.10545 0.10524 0.61479 D47 0.91676 0.00041 0.00000 0.11860 0.11878 1.03554 D48 2.93757 0.00044 0.00000 0.12333 0.12403 3.06160 D49 -1.26087 0.00061 0.00000 0.11568 0.11629 -1.14458 D50 -0.85348 0.00005 0.00000 0.10609 0.10575 -0.74773 D51 1.16734 0.00008 0.00000 0.11082 0.11100 1.27833 D52 -3.03110 0.00025 0.00000 0.10317 0.10326 -2.92785 D53 0.05002 0.00011 0.00000 -0.08793 -0.08831 -0.03829 D54 1.82777 0.00020 0.00000 -0.04417 -0.04559 1.78218 D55 -1.72604 -0.00010 0.00000 -0.09681 -0.09725 -1.82329 D56 -1.75754 -0.00005 0.00000 -0.06682 -0.06610 -1.82364 D57 0.02021 0.00004 0.00000 -0.02306 -0.02338 -0.00317 D58 2.74958 -0.00027 0.00000 -0.07570 -0.07504 2.67454 D59 1.78729 0.00012 0.00000 -0.02688 -0.02696 1.76033 D60 -2.71815 0.00021 0.00000 0.01689 0.01576 -2.70239 D61 0.01122 -0.00010 0.00000 -0.03576 -0.03590 -0.02467 D62 1.82750 0.00013 0.00000 0.00582 0.00450 1.83200 D63 -1.30480 0.00019 0.00000 0.00778 0.00661 -1.29819 D64 -2.86298 0.00020 0.00000 0.05335 0.05399 -2.80899 D65 0.28790 0.00026 0.00000 0.05531 0.05610 0.34401 D66 -0.09128 -0.00016 0.00000 -0.00025 -0.00029 -0.09156 D67 3.05961 -0.00010 0.00000 0.00171 0.00183 3.06144 D68 -1.84772 -0.00015 0.00000 0.02566 0.02693 -1.82080 D69 1.28468 -0.00026 0.00000 0.02155 0.02274 1.30742 D70 0.07296 0.00031 0.00000 0.05885 0.05887 0.13183 D71 -3.07782 0.00020 0.00000 0.05474 0.05469 -3.02313 D72 2.83650 -0.00006 0.00000 -0.00042 -0.00099 2.83551 D73 -0.31428 -0.00017 0.00000 -0.00453 -0.00517 -0.31945 D74 0.07545 -0.00024 0.00000 -0.14676 -0.14692 -0.07147 D75 2.25043 -0.00014 0.00000 -0.13508 -0.13559 2.11484 D76 -1.98514 -0.00012 0.00000 -0.13716 -0.13713 -2.12227 D77 -2.09679 -0.00008 0.00000 -0.15102 -0.15072 -2.24751 D78 0.07819 0.00001 0.00000 -0.13934 -0.13939 -0.06120 D79 2.12580 0.00003 0.00000 -0.14142 -0.14093 1.98487 D80 2.14204 -0.00016 0.00000 -0.15656 -0.15681 1.98523 D81 -1.96616 -0.00007 0.00000 -0.14488 -0.14548 -2.11164 D82 0.08146 -0.00005 0.00000 -0.14696 -0.14703 -0.06557 D83 0.14100 0.00028 0.00000 0.03813 0.03798 0.17898 D84 -3.00886 0.00023 0.00000 0.03639 0.03611 -2.97275 D85 -0.13439 -0.00035 0.00000 -0.05924 -0.05872 -0.19311 D86 3.01540 -0.00025 0.00000 -0.05561 -0.05504 2.96035 Item Value Threshold Converged? Maximum Force 0.003476 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.310677 0.001800 NO RMS Displacement 0.071774 0.001200 NO Predicted change in Energy=-2.580075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920170 -0.668569 1.479442 2 6 0 1.375182 -1.323175 0.366974 3 6 0 1.294474 1.402860 0.344181 4 6 0 0.874028 0.725198 1.483003 5 1 0 0.394084 -1.214283 2.238145 6 1 0 0.311329 1.232781 2.241463 7 6 0 -0.287408 -0.715297 -1.000434 8 1 0 0.109302 -1.343413 -1.764096 9 6 0 -0.292123 0.636914 -1.034814 10 1 0 0.101090 1.234444 -1.825060 11 1 0 1.094749 2.453709 0.253201 12 1 0 1.244698 -2.388337 0.319893 13 6 0 2.443179 0.846275 -0.472430 14 1 0 2.432247 1.255869 -1.473073 15 1 0 3.356143 1.189542 0.002593 16 6 0 2.456108 -0.714774 -0.506024 17 1 0 2.389977 -1.083892 -1.520050 18 1 0 3.403381 -1.062904 -0.106950 19 6 0 -1.394707 -1.164691 -0.128514 20 6 0 -1.423144 1.123777 -0.214646 21 8 0 -1.943527 -0.005355 0.420095 22 8 0 -1.804494 -2.253516 0.129638 23 8 0 -1.867733 2.216824 -0.048290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368624 0.000000 3 C 2.391597 2.727325 0.000000 4 C 1.394535 2.385899 1.390293 0.000000 5 H 1.072474 2.115584 3.353690 2.135924 0.000000 6 H 2.136936 3.343412 2.143637 1.072162 2.448465 7 C 2.758661 2.236857 2.965962 3.097002 3.346911 8 H 3.410785 2.478774 3.659437 3.925253 4.014438 9 C 3.081464 2.930336 2.237318 2.776168 3.822313 10 H 3.900266 3.601352 2.481559 3.435119 4.753077 11 H 3.358982 3.788989 1.073522 2.132810 4.229078 12 H 2.099399 1.074157 3.791602 3.344297 2.404504 13 C 2.902432 2.559635 1.515310 2.510103 3.973903 14 H 3.834994 3.339854 2.149081 3.383496 4.901928 15 H 3.401121 3.220361 2.100635 2.927137 4.421523 16 C 2.510640 1.516798 2.560589 2.921083 3.468705 17 H 3.365973 2.155904 3.295364 3.819586 4.257302 18 H 2.972957 2.099031 3.275821 3.481794 3.818148 19 C 2.861872 2.818317 3.747993 3.363900 2.967037 20 C 3.401993 3.762511 2.788480 2.884073 3.845131 21 O 3.124552 3.571177 3.531782 3.098725 3.198631 22 O 3.428968 3.321476 4.797782 4.228335 3.218626 23 O 4.293234 4.818769 3.288788 3.476645 4.702776 6 7 8 9 10 6 H 0.000000 7 C 3.829281 0.000000 8 H 4.766769 1.065405 0.000000 9 C 3.384258 1.352657 2.148183 0.000000 10 H 4.071954 2.152308 2.578591 1.065901 0.000000 11 H 2.461219 3.677575 4.411204 2.623574 2.606364 12 H 4.204296 2.624820 2.593068 3.653656 4.362706 13 C 3.472663 3.189577 3.451104 2.800354 2.732337 14 H 4.277453 3.391962 3.498147 2.827961 2.357678 15 H 3.779591 4.232014 4.480963 3.832944 3.733323 16 C 3.992710 2.787709 2.735951 3.107966 3.329477 17 H 4.882288 2.752136 2.308330 3.223397 3.272112 18 H 4.510654 3.813275 3.698077 4.172177 4.374338 19 C 3.778256 1.479294 2.229151 2.298446 3.297200 20 C 3.008779 2.299903 3.291840 1.479500 2.220128 21 O 3.151941 2.294483 3.282559 2.292686 3.279982 22 O 4.592469 2.438182 2.842029 3.463784 4.429216 23 O 3.310531 3.464295 4.419043 2.439650 2.828117 11 12 13 14 15 11 H 0.000000 12 H 4.844826 0.000000 13 C 2.220055 3.539329 0.000000 14 H 2.490732 4.231458 1.081283 0.000000 15 H 2.602849 4.166545 1.084888 1.742290 0.000000 16 C 3.531148 2.224964 1.561465 2.195265 2.166836 17 H 4.163731 2.529551 2.196790 2.340614 2.901797 18 H 4.222091 2.568828 2.168071 2.861137 2.255603 19 C 4.408618 2.943610 4.346450 4.723613 5.303789 20 C 2.885721 4.442754 3.884831 4.057724 4.784674 21 O 3.912284 3.981636 4.556870 4.931751 5.448724 22 O 5.529814 3.058096 5.292818 5.730134 6.205076 23 O 2.987191 5.570484 4.543376 4.630688 5.324170 16 17 18 19 20 16 C 0.000000 17 H 1.081143 0.000000 18 H 1.085256 1.739046 0.000000 19 C 3.895345 4.033203 4.799216 0.000000 20 C 4.302762 4.595408 5.299860 2.290265 0.000000 21 O 4.551676 4.868948 5.475912 1.395075 1.395935 22 O 4.574333 4.656509 5.347475 1.191683 3.416148 23 O 5.243986 5.584702 6.208438 3.415382 1.191673 21 22 23 21 O 0.000000 22 O 2.271106 0.000000 23 O 2.272269 4.474326 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 0.843250 -0.746625 1.408962 2 6 0 1.282693 -1.372928 0.274164 3 6 0 1.266324 1.353410 0.345667 4 6 0 0.830005 0.646886 1.460730 5 1 0 0.304435 -1.305686 2.148780 6 1 0 0.279438 1.141071 2.236737 7 6 0 -0.365092 -0.679106 -1.070063 8 1 0 0.016689 -1.289626 -1.855300 9 6 0 -0.337901 0.673220 -1.057684 10 1 0 0.069301 1.288274 -1.827126 11 1 0 1.091448 2.411193 0.291222 12 1 0 1.127114 -2.432453 0.190405 13 6 0 2.401578 0.798458 -0.490628 14 1 0 2.400314 1.242543 -1.476509 15 1 0 3.322387 1.103475 -0.004769 16 6 0 2.377672 -0.760368 -0.578165 17 1 0 2.302852 -1.092547 -1.604288 18 1 0 3.316468 -1.144326 -0.192133 19 6 0 -1.482686 -1.132140 -0.213293 20 6 0 -1.457121 1.157972 -0.220258 21 8 0 -2.004001 0.020155 0.375503 22 8 0 -1.918049 -2.219273 0.007407 23 8 0 -1.875798 2.254793 -0.015862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2401616 0.8826034 0.6658490 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 823.0125560679 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= 3.00D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.014377 -0.002021 0.004345 Ang= -1.74 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) = -605.608953753 A.U. after 14 cycles NFock= 14 Conv=0.34D-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 0.000549793 0.001354233 0.002624169 2 6 -0.003482518 -0.001788777 -0.000506171 3 6 -0.008034096 -0.010289902 0.015528789 4 6 0.004703655 0.008716535 -0.015288879 5 1 0.000550638 0.000053418 0.000358884 6 1 0.000142391 0.000809735 -0.000779343 7 6 0.002414238 -0.015627189 -0.002944191 8 1 0.000180623 -0.003216213 0.002485384 9 6 -0.001300813 0.019729052 -0.005571211 10 1 0.000278666 0.001945797 0.001506923 11 1 0.000174188 0.000191325 0.000439778 12 1 0.001122744 -0.000116339 -0.002361462 13 6 -0.000487013 -0.000774211 -0.000110354 14 1 0.000239190 -0.000013892 -0.000330292 15 1 0.000233323 0.000386950 -0.000620886 16 6 0.000764102 -0.000360463 0.002231172 17 1 -0.000562282 -0.000497197 -0.000063603 18 1 0.000496610 0.000490036 -0.000835197 19 6 0.000993416 -0.001922207 0.002284635 20 6 0.002143580 0.001225471 0.003321002 21 8 -0.001430336 -0.000195961 -0.001695621 22 8 0.000074098 0.000441715 0.000146857 23 8 0.000235804 -0.000541918 0.000179615 ------------------------------------------------------------------- Cartesian Forces: Max 0.019729052 RMS 0.004696373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016538499 RMS 0.002138028 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 13 15 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05311 0.00132 0.00377 0.00532 0.01296 Eigenvalues --- 0.01620 0.01754 0.01873 0.02124 0.02673 Eigenvalues --- 0.02768 0.03119 0.03158 0.03883 0.04324 Eigenvalues --- 0.04539 0.04616 0.04687 0.04795 0.04951 Eigenvalues --- 0.05292 0.05522 0.05632 0.06185 0.07605 Eigenvalues --- 0.07816 0.08227 0.08673 0.09107 0.09455 Eigenvalues --- 0.10087 0.11970 0.12588 0.12682 0.13310 Eigenvalues --- 0.17349 0.18185 0.20045 0.21527 0.23235 Eigenvalues --- 0.24906 0.25360 0.25916 0.26676 0.29242 Eigenvalues --- 0.33492 0.35464 0.36715 0.37087 0.37786 Eigenvalues --- 0.37828 0.38025 0.38078 0.38233 0.38365 Eigenvalues --- 0.38464 0.40174 0.40321 0.42418 0.45589 Eigenvalues --- 0.62070 1.03497 1.04891 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D6 D58 1 0.58313 0.57498 -0.13657 -0.13000 0.12693 R13 D34 D3 D33 D20 1 -0.12670 0.12477 -0.11718 0.11624 0.11293 RFO step: Lambda0=2.433624451D-05 Lambda=-2.66646795D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01884310 RMS(Int)= 0.00025855 Iteration 2 RMS(Cart)= 0.00027749 RMS(Int)= 0.00012800 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58632 0.00187 0.00000 0.00523 0.00520 2.59153 R2 2.63529 0.00192 0.00000 0.00263 0.00268 2.63796 R3 2.02668 -0.00004 0.00000 -0.00049 -0.00049 2.02619 R4 4.22705 -0.00221 0.00000 -0.01319 -0.01326 4.21379 R5 2.02986 0.00008 0.00000 -0.00016 -0.00016 2.02970 R6 2.86633 -0.00056 0.00000 0.00229 0.00230 2.86863 R7 2.62727 -0.01654 0.00000 -0.03702 -0.03696 2.59032 R8 4.22792 -0.00210 0.00000 -0.00741 -0.00735 4.22057 R9 2.02866 0.00012 0.00000 0.00077 0.00077 2.02944 R10 2.86352 0.00165 0.00000 0.00390 0.00388 2.86740 R11 2.02609 -0.00024 0.00000 0.00002 0.00002 2.02611 R12 2.01332 0.00018 0.00000 -0.00055 -0.00055 2.01278 R13 2.55615 0.01624 0.00000 0.03446 0.03457 2.59072 R14 2.79546 0.00044 0.00000 0.00297 0.00300 2.79846 R15 2.01426 0.00008 0.00000 -0.00142 -0.00142 2.01284 R16 2.79585 -0.00024 0.00000 0.00135 0.00141 2.79725 R17 2.04333 0.00030 0.00000 0.00068 0.00068 2.04401 R18 2.05014 0.00005 0.00000 0.00024 0.00024 2.05039 R19 2.95074 0.00101 0.00000 -0.00284 -0.00287 2.94787 R20 2.04306 0.00026 0.00000 0.00107 0.00107 2.04414 R21 2.05084 -0.00003 0.00000 -0.00053 -0.00053 2.05031 R22 2.63631 0.00162 0.00000 -0.00203 -0.00215 2.63416 R23 2.25195 -0.00040 0.00000 0.00000 0.00000 2.25195 R24 2.63794 0.00170 0.00000 -0.00250 -0.00260 2.63534 R25 2.25194 -0.00056 0.00000 0.00011 0.00011 2.25205 A1 2.08416 -0.00097 0.00000 -0.00767 -0.00778 2.07638 A2 2.08833 0.00057 0.00000 0.00471 0.00476 2.09308 A3 2.08348 0.00041 0.00000 0.00204 0.00210 2.08559 A4 1.69089 0.00058 0.00000 0.01474 0.01472 1.70561 A5 2.05956 0.00229 0.00000 0.01907 0.01907 2.07863 A6 2.10936 -0.00221 0.00000 -0.00850 -0.00854 2.10082 A7 1.72379 -0.00089 0.00000 -0.00359 -0.00375 1.72004 A8 1.63969 0.00027 0.00000 -0.00507 -0.00508 1.63461 A9 2.04777 -0.00012 0.00000 -0.01330 -0.01331 2.03446 A10 1.69466 0.00253 0.00000 0.01493 0.01492 1.70958 A11 2.08321 -0.00083 0.00000 -0.00264 -0.00259 2.08062 A12 2.08478 0.00003 0.00000 0.00735 0.00732 2.09210 A13 1.72232 -0.00127 0.00000 -0.00709 -0.00714 1.71518 A14 1.65056 -0.00086 0.00000 -0.00802 -0.00803 1.64252 A15 2.04307 0.00062 0.00000 -0.00472 -0.00475 2.03832 A16 2.06582 0.00361 0.00000 0.00865 0.00863 2.07445 A17 2.08556 -0.00059 0.00000 -0.00015 -0.00013 2.08543 A18 2.10298 -0.00280 0.00000 -0.00707 -0.00707 2.09591 A19 1.57199 -0.00061 0.00000 -0.01670 -0.01704 1.55495 A20 1.86481 -0.00134 0.00000 0.01015 0.00997 1.87478 A21 1.68453 0.00084 0.00000 -0.02478 -0.02478 1.65975 A22 2.18028 0.00277 0.00000 0.03300 0.03310 2.21337 A23 2.12011 -0.00056 0.00000 -0.01522 -0.01581 2.10430 A24 1.89237 -0.00169 0.00000 -0.00481 -0.00478 1.88759 A25 1.90086 -0.00217 0.00000 -0.01942 -0.01937 1.88149 A26 1.57423 0.00056 0.00000 -0.01033 -0.00997 1.56426 A27 1.65869 0.00000 0.00000 -0.01734 -0.01768 1.64100 A28 2.18702 0.00178 0.00000 0.02626 0.02597 2.21299 A29 1.89393 -0.00132 0.00000 -0.00564 -0.00605 1.88788 A30 2.10427 0.00027 0.00000 0.00070 0.00021 2.10448 A31 1.93041 -0.00007 0.00000 0.00217 0.00220 1.93261 A32 1.86059 -0.00005 0.00000 0.00187 0.00193 1.86252 A33 1.96609 0.00058 0.00000 -0.00241 -0.00256 1.96353 A34 1.86905 -0.00015 0.00000 -0.00443 -0.00446 1.86459 A35 1.93786 0.00042 0.00000 0.00055 0.00060 1.93846 A36 1.89523 -0.00081 0.00000 0.00219 0.00223 1.89747 A37 1.96353 -0.00076 0.00000 -0.00028 -0.00042 1.96311 A38 1.93830 -0.00063 0.00000 -0.00823 -0.00817 1.93013 A39 1.85638 0.00126 0.00000 0.01020 0.01021 1.86659 A40 1.94013 0.00134 0.00000 -0.00104 -0.00107 1.93906 A41 1.89654 -0.00100 0.00000 0.00112 0.00117 1.89771 A42 1.86373 -0.00021 0.00000 -0.00106 -0.00105 1.86268 A43 1.84814 -0.00019 0.00000 0.00397 0.00387 1.85201 A44 2.29515 0.00035 0.00000 -0.00266 -0.00261 2.29254 A45 2.13984 -0.00015 0.00000 -0.00130 -0.00125 2.13859 A46 1.84509 -0.00010 0.00000 0.00665 0.00662 1.85171 A47 2.29753 0.00023 0.00000 -0.00438 -0.00437 2.29316 A48 2.14049 -0.00013 0.00000 -0.00223 -0.00221 2.13827 A49 1.92487 0.00369 0.00000 0.00738 0.00707 1.93194 D1 -1.14974 -0.00007 0.00000 0.01742 0.01748 -1.13226 D2 -2.96088 0.00004 0.00000 0.00822 0.00802 -2.95285 D3 0.57453 0.00014 0.00000 0.01877 0.01869 0.59322 D4 1.74185 0.00003 0.00000 0.01355 0.01367 1.75552 D5 -0.06928 0.00013 0.00000 0.00435 0.00420 -0.06508 D6 -2.81706 0.00024 0.00000 0.01490 0.01487 -2.80219 D7 0.00158 -0.00046 0.00000 -0.00972 -0.00972 -0.00814 D8 2.88894 0.00005 0.00000 -0.00455 -0.00449 2.88445 D9 -2.89072 -0.00058 0.00000 -0.00625 -0.00631 -2.89702 D10 -0.00335 -0.00008 0.00000 -0.00109 -0.00108 -0.00443 D11 -3.04594 -0.00036 0.00000 0.00971 0.00951 -3.03642 D12 1.02486 -0.00278 0.00000 -0.02157 -0.02168 1.00319 D13 -0.92168 -0.00094 0.00000 -0.00969 -0.00966 -0.93134 D14 -0.95485 0.00196 0.00000 0.03231 0.03215 -0.92269 D15 3.11595 -0.00046 0.00000 0.00103 0.00096 3.11692 D16 1.16941 0.00138 0.00000 0.01291 0.01298 1.18239 D17 1.11235 0.00176 0.00000 0.01701 0.01689 1.12924 D18 -1.10004 -0.00066 0.00000 -0.01426 -0.01430 -1.11434 D19 -3.04658 0.00117 0.00000 -0.00239 -0.00228 -3.04886 D20 -0.50339 0.00105 0.00000 -0.02696 -0.02698 -0.53037 D21 -2.69070 0.00035 0.00000 -0.01894 -0.01893 -2.70962 D22 1.57107 0.00020 0.00000 -0.01928 -0.01925 1.55182 D23 1.24953 0.00150 0.00000 -0.01426 -0.01434 1.23520 D24 -0.93777 0.00081 0.00000 -0.00624 -0.00628 -0.94405 D25 -2.95919 0.00066 0.00000 -0.00658 -0.00661 -2.96580 D26 3.02946 0.00062 0.00000 -0.02350 -0.02360 3.00586 D27 0.84215 -0.00008 0.00000 -0.01549 -0.01555 0.82660 D28 -1.17927 -0.00023 0.00000 -0.01582 -0.01587 -1.19514 D29 1.12188 0.00104 0.00000 0.00920 0.00931 1.13120 D30 -1.76286 0.00019 0.00000 0.00291 0.00299 -1.75986 D31 2.93975 0.00087 0.00000 0.00927 0.00930 2.94905 D32 0.05501 0.00002 0.00000 0.00297 0.00297 0.05798 D33 -0.61213 0.00054 0.00000 0.00812 0.00813 -0.60401 D34 2.78631 -0.00031 0.00000 0.00183 0.00181 2.78812 D35 -0.94869 0.00035 0.00000 -0.01101 -0.01103 -0.95972 D36 3.10496 -0.00125 0.00000 -0.02992 -0.02998 3.07499 D37 0.99805 -0.00158 0.00000 -0.02857 -0.02848 0.96957 D38 -3.06494 0.00087 0.00000 -0.01038 -0.01038 -3.07532 D39 0.98871 -0.00073 0.00000 -0.02929 -0.02933 0.95938 D40 -1.11821 -0.00106 0.00000 -0.02793 -0.02783 -1.14603 D41 1.15378 0.00064 0.00000 -0.00257 -0.00265 1.15113 D42 -1.07575 -0.00096 0.00000 -0.02148 -0.02160 -1.09735 D43 3.10051 -0.00130 0.00000 -0.02012 -0.02010 3.08042 D44 2.79491 0.00072 0.00000 -0.01805 -0.01807 2.77683 D45 -1.46222 0.00048 0.00000 -0.02114 -0.02114 -1.48335 D46 0.61479 -0.00022 0.00000 -0.01864 -0.01863 0.59615 D47 1.03554 -0.00173 0.00000 -0.03209 -0.03209 1.00345 D48 3.06160 -0.00197 0.00000 -0.03518 -0.03515 3.02644 D49 -1.14458 -0.00267 0.00000 -0.03267 -0.03265 -1.17723 D50 -0.74773 0.00006 0.00000 -0.01878 -0.01881 -0.76653 D51 1.27833 -0.00018 0.00000 -0.02187 -0.02187 1.25646 D52 -2.92785 -0.00087 0.00000 -0.01936 -0.01936 -2.94721 D53 -0.03829 -0.00069 0.00000 0.01336 0.01333 -0.02495 D54 1.78218 -0.00077 0.00000 -0.00231 -0.00262 1.77956 D55 -1.82329 0.00077 0.00000 0.04355 0.04360 -1.77969 D56 -1.82364 -0.00013 0.00000 0.01197 0.01214 -1.81150 D57 -0.00317 -0.00021 0.00000 -0.00370 -0.00381 -0.00699 D58 2.67454 0.00133 0.00000 0.04216 0.04241 2.71695 D59 1.76033 -0.00097 0.00000 -0.01216 -0.01229 1.74804 D60 -2.70239 -0.00104 0.00000 -0.02782 -0.02825 -2.73063 D61 -0.02467 0.00050 0.00000 0.01803 0.01797 -0.00670 D62 1.83200 -0.00079 0.00000 0.00522 0.00512 1.83712 D63 -1.29819 -0.00073 0.00000 0.00406 0.00396 -1.29423 D64 -2.80899 -0.00108 0.00000 -0.03236 -0.03207 -2.84106 D65 0.34401 -0.00102 0.00000 -0.03352 -0.03323 0.31078 D66 -0.09156 0.00074 0.00000 0.00525 0.00513 -0.08643 D67 3.06144 0.00080 0.00000 0.00409 0.00397 3.06541 D68 -1.82080 0.00104 0.00000 -0.00548 -0.00552 -1.82632 D69 1.30742 0.00135 0.00000 -0.00231 -0.00231 1.30512 D70 0.13183 -0.00160 0.00000 -0.03459 -0.03445 0.09739 D71 -3.02313 -0.00129 0.00000 -0.03142 -0.03123 -3.05436 D72 2.83551 0.00035 0.00000 0.01684 0.01661 2.85212 D73 -0.31945 0.00066 0.00000 0.02001 0.01982 -0.29963 D74 -0.07147 0.00063 0.00000 0.02866 0.02863 -0.04284 D75 2.11484 0.00026 0.00000 0.01671 0.01667 2.13151 D76 -2.12227 0.00017 0.00000 0.01550 0.01548 -2.10679 D77 -2.24751 -0.00004 0.00000 0.02719 0.02720 -2.22031 D78 -0.06120 -0.00041 0.00000 0.01525 0.01524 -0.04596 D79 1.98487 -0.00050 0.00000 0.01404 0.01405 1.99892 D80 1.98523 0.00039 0.00000 0.03094 0.03093 2.01616 D81 -2.11164 0.00002 0.00000 0.01900 0.01897 -2.09268 D82 -0.06557 -0.00006 0.00000 0.01779 0.01777 -0.04780 D83 0.17898 -0.00127 0.00000 -0.02708 -0.02698 0.15200 D84 -2.97275 -0.00132 0.00000 -0.02606 -0.02597 -2.99872 D85 -0.19311 0.00148 0.00000 0.03710 0.03715 -0.15596 D86 2.96035 0.00121 0.00000 0.03431 0.03432 2.99467 Item Value Threshold Converged? Maximum Force 0.016538 0.000450 NO RMS Force 0.002138 0.000300 NO Maximum Displacement 0.095288 0.001800 NO RMS Displacement 0.018826 0.001200 NO Predicted change in Energy=-1.379064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910231 -0.664210 1.483951 2 6 0 1.358083 -1.325836 0.369343 3 6 0 1.285108 1.394789 0.346150 4 6 0 0.867997 0.731038 1.470593 5 1 0 0.386153 -1.200912 2.250070 6 1 0 0.308590 1.249328 2.224248 7 6 0 -0.274944 -0.712520 -1.019631 8 1 0 0.132534 -1.362426 -1.758585 9 6 0 -0.293761 0.657939 -1.051142 10 1 0 0.101582 1.283967 -1.816867 11 1 0 1.091562 2.447348 0.256772 12 1 0 1.229451 -2.390347 0.306921 13 6 0 2.429708 0.837423 -0.479451 14 1 0 2.405705 1.235263 -1.484986 15 1 0 3.346809 1.194029 -0.022262 16 6 0 2.451188 -0.722307 -0.493932 17 1 0 2.391567 -1.103209 -1.504604 18 1 0 3.398395 -1.061490 -0.087823 19 6 0 -1.374789 -1.168869 -0.139237 20 6 0 -1.411491 1.123863 -0.199840 21 8 0 -1.934780 -0.016251 0.409348 22 8 0 -1.771557 -2.261512 0.123076 23 8 0 -1.846338 2.214890 0.002135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371376 0.000000 3 C 2.382141 2.721702 0.000000 4 C 1.395951 2.384045 1.370736 0.000000 5 H 1.072215 2.120705 3.342258 2.138268 0.000000 6 H 2.138139 3.342690 2.121790 1.072174 2.451603 7 C 2.770360 2.229840 2.956327 3.096997 3.371427 8 H 3.406811 2.455889 3.655212 3.918047 4.019916 9 C 3.102317 2.946478 2.233428 2.777441 3.849105 10 H 3.917232 3.628964 2.468128 3.420601 4.774471 11 H 3.349722 3.784260 1.073931 2.114015 4.216709 12 H 2.113492 1.074070 3.785749 3.350795 2.429349 13 C 2.901492 2.559008 1.517360 2.500585 3.972557 14 H 3.828710 3.330957 2.152730 3.369604 4.895322 15 H 3.414474 3.233899 2.103959 2.930441 4.434491 16 C 2.507976 1.518014 2.558824 2.911712 3.467416 17 H 3.364304 2.151588 3.299930 3.812811 4.257794 18 H 2.969725 2.107547 3.269193 3.470552 3.815598 19 C 2.847936 2.784220 3.725989 3.351312 2.968288 20 C 3.379755 3.741061 2.764625 2.853195 3.825984 21 O 3.109455 3.543948 3.516064 3.088729 3.190362 22 O 3.405193 3.275788 4.770901 4.211698 3.210091 23 O 4.252490 4.789562 3.255282 3.424296 4.658855 6 7 8 9 10 6 H 0.000000 7 C 3.835637 0.000000 8 H 4.766048 1.065115 0.000000 9 C 3.382417 1.370950 2.182677 0.000000 10 H 4.046561 2.182503 2.647216 1.065149 0.000000 11 H 2.432952 3.671690 4.415402 2.613761 2.575556 12 H 4.215609 2.614967 2.554637 3.668319 4.391259 13 C 3.461039 3.163742 3.428197 2.788607 2.721810 14 H 4.261045 3.346086 3.462680 2.794394 2.328411 15 H 3.778973 4.212691 4.458906 3.820960 3.709473 16 C 3.983287 2.776374 2.717583 3.122549 3.360944 17 H 4.876224 2.738270 2.287997 3.243187 3.322673 18 H 4.498049 3.805715 3.680742 4.185265 4.399970 19 C 3.777235 1.480880 2.220760 2.310285 3.318210 20 C 2.974999 2.310000 3.315921 1.480243 2.220315 21 O 3.150915 2.298223 3.284191 2.297935 3.285327 22 O 4.589981 2.438238 2.823928 3.476473 4.454487 23 O 3.242501 3.476063 4.451209 2.438029 2.823079 11 12 13 14 15 11 H 0.000000 12 H 4.839919 0.000000 13 C 2.219124 3.532351 0.000000 14 H 2.495965 4.211835 1.081644 0.000000 15 H 2.595150 4.176041 1.085018 1.739810 0.000000 16 C 3.529710 2.217288 1.559946 2.194616 2.167245 17 H 4.171201 2.507761 2.195097 2.338597 2.896054 18 H 4.213332 2.574103 2.167394 2.865758 2.257061 19 C 4.395080 2.910865 4.314528 4.677929 5.281141 20 C 2.867992 4.425048 3.861999 4.029267 4.762129 21 O 3.905297 3.957169 4.535138 4.898428 5.435646 22 O 5.512593 3.009393 5.255194 5.680036 6.177342 23 O 2.958062 5.546313 4.518175 4.609887 5.292591 16 17 18 19 20 16 C 0.000000 17 H 1.081712 0.000000 18 H 1.084975 1.738595 0.000000 19 C 3.868246 4.006742 4.774669 0.000000 20 C 4.291284 4.596250 5.284252 2.293826 0.000000 21 O 4.533338 4.854068 5.457332 1.393938 1.394561 22 O 4.536675 4.617641 5.311585 1.191680 3.419749 23 O 5.228952 5.589265 6.184657 3.419382 1.191733 21 22 23 21 O 0.000000 22 O 2.269315 0.000000 23 O 2.269722 4.478660 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 0.826937 -0.723152 1.423482 2 6 0 1.265077 -1.366828 0.294594 3 6 0 1.247685 1.354492 0.336761 4 6 0 0.813214 0.672586 1.443629 5 1 0 0.289359 -1.267271 2.174874 6 1 0 0.261875 1.183956 2.207882 7 6 0 -0.350260 -0.687000 -1.084067 8 1 0 0.046447 -1.327164 -1.837249 9 6 0 -0.341013 0.683918 -1.082595 10 1 0 0.069678 1.319945 -1.831824 11 1 0 1.075958 2.412637 0.272199 12 1 0 1.114979 -2.426674 0.206151 13 6 0 2.383545 0.793815 -0.498610 14 1 0 2.371159 1.216116 -1.494332 15 1 0 3.306132 1.120479 -0.030222 16 6 0 2.373260 -0.765230 -0.550614 17 1 0 2.309400 -1.120429 -1.570347 18 1 0 3.311935 -1.133395 -0.149971 19 6 0 -1.462239 -1.141765 -0.218216 20 6 0 -1.451962 1.152031 -0.223653 21 8 0 -2.000512 0.008557 0.356314 22 8 0 -1.882119 -2.232046 0.016500 23 8 0 -1.865168 2.246563 0.003258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368899 0.8935917 0.6717735 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 824.4831020611 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= 2.92D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003124 0.001535 -0.001952 Ang= 0.46 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) = -605.610330728 A.U. after 13 cycles NFock= 13 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 0.000306466 -0.000380951 -0.000226391 2 6 -0.000559768 0.000471204 0.000212357 3 6 -0.000252816 -0.000360662 0.000173005 4 6 -0.000220487 0.000240175 -0.000141755 5 1 0.000116946 -0.000005363 0.000080874 6 1 -0.000027102 -0.000011630 -0.000004350 7 6 0.000376636 0.000837601 -0.000209335 8 1 -0.000080814 -0.000151047 0.000151461 9 6 -0.000210420 -0.000676217 -0.000323650 10 1 -0.000026724 0.000135562 0.000101927 11 1 0.000187374 0.000043101 -0.000002811 12 1 -0.000019770 0.000017370 -0.000135738 13 6 -0.000059737 0.000045779 -0.000042143 14 1 -0.000080318 -0.000049126 -0.000012435 15 1 0.000018731 0.000135678 -0.000155496 16 6 0.000164995 -0.000229659 0.000178370 17 1 0.000120740 -0.000050476 0.000033911 18 1 -0.000022732 -0.000016306 0.000033281 19 6 0.000190791 -0.000026443 0.000109277 20 6 0.000166613 -0.000021757 0.000231577 21 8 -0.000231991 0.000006353 -0.000232577 22 8 0.000048703 -0.000021934 0.000054125 23 8 0.000094686 0.000068747 0.000126517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837601 RMS 0.000219990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508130 RMS 0.000082988 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 13 15 16 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05243 0.00133 0.00490 0.00994 0.01301 Eigenvalues --- 0.01619 0.01752 0.01809 0.02170 0.02607 Eigenvalues --- 0.02733 0.03092 0.03121 0.03889 0.04310 Eigenvalues --- 0.04534 0.04610 0.04683 0.04796 0.04945 Eigenvalues --- 0.05281 0.05513 0.05609 0.06168 0.07612 Eigenvalues --- 0.07804 0.08226 0.08677 0.09090 0.09451 Eigenvalues --- 0.10057 0.11968 0.12601 0.12683 0.13289 Eigenvalues --- 0.17340 0.18145 0.20072 0.21526 0.23269 Eigenvalues --- 0.24917 0.25381 0.25956 0.26708 0.29310 Eigenvalues --- 0.33536 0.35492 0.36715 0.37088 0.37803 Eigenvalues --- 0.37829 0.38044 0.38078 0.38233 0.38366 Eigenvalues --- 0.38466 0.40188 0.40321 0.42578 0.45809 Eigenvalues --- 0.62143 1.03502 1.04894 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D6 D58 1 0.58265 0.57481 -0.13955 -0.12820 0.12749 R13 D34 D33 D3 D20 1 -0.12679 0.12413 0.11721 -0.11687 0.11156 RFO step: Lambda0=6.137535664D-09 Lambda=-9.18377494D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01924618 RMS(Int)= 0.00021980 Iteration 2 RMS(Cart)= 0.00027902 RMS(Int)= 0.00005735 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59153 -0.00037 0.00000 -0.00469 -0.00469 2.58684 R2 2.63796 0.00007 0.00000 0.00065 0.00066 2.63863 R3 2.02619 0.00000 0.00000 -0.00006 -0.00006 2.02613 R4 4.21379 -0.00011 0.00000 -0.00022 -0.00023 4.21355 R5 2.02970 -0.00001 0.00000 0.00000 0.00000 2.02970 R6 2.86863 -0.00005 0.00000 -0.00090 -0.00089 2.86774 R7 2.59032 -0.00016 0.00000 -0.00102 -0.00101 2.58931 R8 4.22057 -0.00013 0.00000 -0.00617 -0.00618 4.21439 R9 2.02944 0.00001 0.00000 0.00026 0.00026 2.02970 R10 2.86740 0.00001 0.00000 0.00168 0.00169 2.86908 R11 2.02611 0.00001 0.00000 0.00001 0.00001 2.02613 R12 2.01278 -0.00004 0.00000 -0.00005 -0.00005 2.01272 R13 2.59072 -0.00051 0.00000 -0.00535 -0.00542 2.58530 R14 2.79846 -0.00001 0.00000 0.00043 0.00043 2.79889 R15 2.01284 0.00000 0.00000 -0.00029 -0.00029 2.01255 R16 2.79725 0.00004 0.00000 0.00106 0.00105 2.79830 R17 2.04401 0.00000 0.00000 -0.00002 -0.00002 2.04399 R18 2.05039 -0.00001 0.00000 -0.00011 -0.00011 2.05028 R19 2.94787 0.00005 0.00000 0.00066 0.00068 2.94855 R20 2.04414 -0.00002 0.00000 -0.00013 -0.00013 2.04400 R21 2.05031 0.00000 0.00000 -0.00001 -0.00001 2.05029 R22 2.63416 -0.00002 0.00000 0.00019 0.00022 2.63438 R23 2.25195 0.00002 0.00000 0.00015 0.00015 2.25210 R24 2.63534 -0.00007 0.00000 -0.00084 -0.00082 2.63452 R25 2.25205 0.00005 0.00000 0.00006 0.00006 2.25211 A1 2.07638 -0.00001 0.00000 -0.00191 -0.00198 2.07439 A2 2.09308 0.00002 0.00000 0.00253 0.00256 2.09565 A3 2.08559 -0.00002 0.00000 -0.00021 -0.00017 2.08541 A4 1.70561 0.00004 0.00000 0.00395 0.00400 1.70961 A5 2.07863 -0.00001 0.00000 0.00080 0.00082 2.07945 A6 2.10082 0.00010 0.00000 -0.00286 -0.00300 2.09783 A7 1.72004 0.00002 0.00000 -0.00372 -0.00371 1.71633 A8 1.63461 -0.00001 0.00000 0.00616 0.00612 1.64073 A9 2.03446 -0.00011 0.00000 -0.00052 -0.00043 2.03403 A10 1.70958 0.00002 0.00000 0.00110 0.00115 1.71073 A11 2.08062 0.00000 0.00000 -0.00037 -0.00037 2.08025 A12 2.09210 0.00007 0.00000 0.00581 0.00574 2.09784 A13 1.71518 0.00000 0.00000 0.00208 0.00209 1.71727 A14 1.64252 0.00000 0.00000 -0.00512 -0.00520 1.63732 A15 2.03832 -0.00008 0.00000 -0.00468 -0.00460 2.03372 A16 2.07445 -0.00007 0.00000 -0.00035 -0.00041 2.07404 A17 2.08543 0.00002 0.00000 0.00041 0.00044 2.08587 A18 2.09591 0.00005 0.00000 -0.00041 -0.00038 2.09553 A19 1.55495 -0.00001 0.00000 0.00344 0.00342 1.55838 A20 1.87478 0.00009 0.00000 0.00432 0.00420 1.87898 A21 1.65975 -0.00016 0.00000 -0.01290 -0.01283 1.64692 A22 2.21337 0.00009 0.00000 0.00489 0.00486 2.21823 A23 2.10430 -0.00010 0.00000 -0.00422 -0.00420 2.10010 A24 1.88759 0.00003 0.00000 0.00058 0.00059 1.88818 A25 1.88149 -0.00003 0.00000 -0.00392 -0.00401 1.87748 A26 1.56426 0.00001 0.00000 -0.00648 -0.00642 1.55784 A27 1.64100 -0.00016 0.00000 0.00243 0.00249 1.64349 A28 2.21299 0.00005 0.00000 0.00465 0.00460 2.21759 A29 1.88788 0.00008 0.00000 0.00108 0.00109 1.88896 A30 2.10448 -0.00006 0.00000 -0.00226 -0.00226 2.10222 A31 1.93261 0.00003 0.00000 -0.00172 -0.00164 1.93097 A32 1.86252 0.00000 0.00000 0.00272 0.00284 1.86536 A33 1.96353 -0.00006 0.00000 -0.00103 -0.00135 1.96218 A34 1.86459 -0.00004 0.00000 -0.00166 -0.00170 1.86289 A35 1.93846 0.00002 0.00000 -0.00003 0.00008 1.93853 A36 1.89747 0.00006 0.00000 0.00187 0.00195 1.89941 A37 1.96311 -0.00008 0.00000 -0.00108 -0.00140 1.96171 A38 1.93013 0.00002 0.00000 0.00162 0.00175 1.93188 A39 1.86659 0.00002 0.00000 -0.00217 -0.00210 1.86450 A40 1.93906 -0.00001 0.00000 -0.00053 -0.00045 1.93861 A41 1.89771 0.00009 0.00000 0.00184 0.00195 1.89966 A42 1.86268 -0.00004 0.00000 0.00033 0.00029 1.86297 A43 1.85201 0.00002 0.00000 0.00019 0.00014 1.85215 A44 2.29254 -0.00002 0.00000 -0.00012 -0.00010 2.29244 A45 2.13859 0.00000 0.00000 -0.00006 -0.00004 2.13855 A46 1.85171 -0.00002 0.00000 0.00023 0.00017 1.85188 A47 2.29316 0.00000 0.00000 -0.00056 -0.00054 2.29262 A48 2.13827 0.00002 0.00000 0.00032 0.00035 2.13862 A49 1.93194 -0.00009 0.00000 -0.00001 -0.00003 1.93192 D1 -1.13226 0.00010 0.00000 0.00228 0.00229 -1.12997 D2 -2.95285 0.00006 0.00000 0.00403 0.00399 -2.94886 D3 0.59322 0.00014 0.00000 0.01133 0.01127 0.60450 D4 1.75552 0.00007 0.00000 0.00404 0.00407 1.75959 D5 -0.06508 0.00004 0.00000 0.00579 0.00577 -0.05931 D6 -2.80219 0.00011 0.00000 0.01309 0.01305 -2.78914 D7 -0.00814 -0.00005 0.00000 0.00641 0.00641 -0.00173 D8 2.88445 -0.00003 0.00000 0.00478 0.00479 2.88924 D9 -2.89702 -0.00003 0.00000 0.00425 0.00424 -2.89279 D10 -0.00443 -0.00001 0.00000 0.00262 0.00261 -0.00182 D11 -3.03642 0.00011 0.00000 -0.00959 -0.00961 -3.04603 D12 1.00319 -0.00001 0.00000 -0.01717 -0.01717 0.98602 D13 -0.93134 0.00000 0.00000 -0.01394 -0.01394 -0.94528 D14 -0.92269 0.00011 0.00000 -0.00867 -0.00866 -0.93135 D15 3.11692 -0.00001 0.00000 -0.01624 -0.01623 3.10069 D16 1.18239 0.00000 0.00000 -0.01302 -0.01300 1.16939 D17 1.12924 0.00000 0.00000 -0.00851 -0.00843 1.12081 D18 -1.11434 -0.00012 0.00000 -0.01608 -0.01599 -1.13033 D19 -3.04886 -0.00011 0.00000 -0.01286 -0.01276 -3.06162 D20 -0.53037 -0.00014 0.00000 -0.03896 -0.03898 -0.56935 D21 -2.70962 -0.00009 0.00000 -0.03871 -0.03869 -2.74831 D22 1.55182 -0.00006 0.00000 -0.03873 -0.03875 1.51306 D23 1.23520 -0.00008 0.00000 -0.03109 -0.03112 1.20408 D24 -0.94405 -0.00003 0.00000 -0.03083 -0.03083 -0.97488 D25 -2.96580 0.00000 0.00000 -0.03085 -0.03089 -2.99669 D26 3.00586 -0.00008 0.00000 -0.03215 -0.03218 2.97368 D27 0.82660 -0.00003 0.00000 -0.03190 -0.03189 0.79471 D28 -1.19514 -0.00001 0.00000 -0.03192 -0.03195 -1.22709 D29 1.13120 0.00002 0.00000 0.00006 0.00002 1.13122 D30 -1.75986 0.00001 0.00000 0.00158 0.00154 -1.75833 D31 2.94905 0.00004 0.00000 0.00309 0.00309 2.95214 D32 0.05798 0.00003 0.00000 0.00461 0.00461 0.06259 D33 -0.60401 0.00000 0.00000 0.00404 0.00410 -0.59990 D34 2.78812 -0.00002 0.00000 0.00556 0.00562 2.79373 D35 -0.95972 -0.00004 0.00000 -0.01756 -0.01757 -0.97728 D36 3.07499 -0.00009 0.00000 -0.01896 -0.01896 3.05602 D37 0.96957 -0.00002 0.00000 -0.01627 -0.01628 0.95329 D38 -3.07532 -0.00005 0.00000 -0.01798 -0.01800 -3.09332 D39 0.95938 -0.00010 0.00000 -0.01938 -0.01940 0.93998 D40 -1.14603 -0.00003 0.00000 -0.01669 -0.01672 -1.16275 D41 1.15113 0.00003 0.00000 -0.01248 -0.01257 1.13856 D42 -1.09735 -0.00002 0.00000 -0.01388 -0.01397 -1.11132 D43 3.08042 0.00005 0.00000 -0.01119 -0.01129 3.06913 D44 2.77683 -0.00003 0.00000 -0.03453 -0.03459 2.74225 D45 -1.48335 -0.00006 0.00000 -0.03585 -0.03585 -1.51921 D46 0.59615 -0.00002 0.00000 -0.03240 -0.03242 0.56374 D47 1.00345 -0.00006 0.00000 -0.03385 -0.03387 0.96958 D48 3.02644 -0.00009 0.00000 -0.03517 -0.03513 2.99131 D49 -1.17723 -0.00005 0.00000 -0.03172 -0.03170 -1.20893 D50 -0.76653 -0.00005 0.00000 -0.03269 -0.03271 -0.79925 D51 1.25646 -0.00009 0.00000 -0.03400 -0.03398 1.22249 D52 -2.94721 -0.00005 0.00000 -0.03055 -0.03055 -2.97776 D53 -0.02495 0.00004 0.00000 0.02031 0.02030 -0.00465 D54 1.77956 0.00005 0.00000 0.01062 0.01056 1.79012 D55 -1.77969 0.00021 0.00000 0.01870 0.01868 -1.76102 D56 -1.81150 -0.00006 0.00000 0.00972 0.00976 -1.80174 D57 -0.00699 -0.00005 0.00000 0.00004 0.00002 -0.00697 D58 2.71695 0.00010 0.00000 0.00812 0.00814 2.72508 D59 1.74804 -0.00009 0.00000 0.00779 0.00781 1.75585 D60 -2.73063 -0.00008 0.00000 -0.00189 -0.00193 -2.73256 D61 -0.00670 0.00007 0.00000 0.00619 0.00619 -0.00051 D62 1.83712 0.00006 0.00000 0.00154 0.00147 1.83858 D63 -1.29423 0.00006 0.00000 0.00148 0.00142 -1.29281 D64 -2.84106 -0.00006 0.00000 -0.00257 -0.00255 -2.84362 D65 0.31078 -0.00006 0.00000 -0.00263 -0.00260 0.30818 D66 -0.08643 0.00002 0.00000 0.00170 0.00171 -0.08472 D67 3.06541 0.00002 0.00000 0.00165 0.00167 3.06708 D68 -1.82632 -0.00005 0.00000 -0.00875 -0.00868 -1.83500 D69 1.30512 -0.00005 0.00000 -0.01012 -0.01006 1.29506 D70 0.09739 -0.00013 0.00000 -0.01182 -0.01183 0.08555 D71 -3.05436 -0.00013 0.00000 -0.01319 -0.01320 -3.06757 D72 2.85212 0.00004 0.00000 -0.00244 -0.00247 2.84965 D73 -0.29963 0.00004 0.00000 -0.00381 -0.00385 -0.30348 D74 -0.04284 0.00007 0.00000 0.04552 0.04547 0.00264 D75 2.13151 0.00003 0.00000 0.04644 0.04638 2.17789 D76 -2.10679 0.00003 0.00000 0.04766 0.04766 -2.05913 D77 -2.22031 0.00007 0.00000 0.04859 0.04859 -2.17172 D78 -0.04596 0.00003 0.00000 0.04951 0.04950 0.00354 D79 1.99892 0.00003 0.00000 0.05073 0.05078 2.04970 D80 2.01616 0.00007 0.00000 0.04948 0.04944 2.06560 D81 -2.09268 0.00003 0.00000 0.05041 0.05035 -2.04233 D82 -0.04780 0.00003 0.00000 0.05163 0.05162 0.00383 D83 0.15200 -0.00011 0.00000 -0.00958 -0.00960 0.14240 D84 -2.99872 -0.00012 0.00000 -0.00953 -0.00956 -3.00828 D85 -0.15596 0.00016 0.00000 0.01327 0.01328 -0.14268 D86 2.99467 0.00016 0.00000 0.01450 0.01451 3.00918 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.091638 0.001800 NO RMS Displacement 0.019249 0.001200 NO Predicted change in Energy=-4.820440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902692 -0.662596 1.483191 2 6 0 1.348469 -1.324265 0.370828 3 6 0 1.288100 1.392628 0.343022 4 6 0 0.870427 0.733261 1.469184 5 1 0 0.374328 -1.195016 2.249308 6 1 0 0.316424 1.256349 2.223525 7 6 0 -0.270248 -0.699139 -1.029390 8 1 0 0.140949 -1.343296 -1.771270 9 6 0 -0.297913 0.668543 -1.047614 10 1 0 0.092692 1.308353 -1.804107 11 1 0 1.104299 2.447183 0.254957 12 1 0 1.210245 -2.387312 0.304068 13 6 0 2.421960 0.829707 -0.495176 14 1 0 2.370511 1.205954 -1.507956 15 1 0 3.345863 1.206022 -0.068646 16 6 0 2.457717 -0.730087 -0.477382 17 1 0 2.427663 -1.131292 -1.481412 18 1 0 3.395949 -1.054103 -0.039330 19 6 0 -1.366369 -1.171994 -0.152690 20 6 0 -1.412682 1.120867 -0.184216 21 8 0 -1.935564 -0.028738 0.406208 22 8 0 -1.754323 -2.270134 0.100035 23 8 0 -1.844186 2.209090 0.039109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368896 0.000000 3 C 2.381696 2.717706 0.000000 4 C 1.396301 2.380825 1.370204 0.000000 5 H 1.072182 2.119986 3.341378 2.138448 0.000000 6 H 2.138727 3.340235 2.121089 1.072180 2.452184 7 C 2.773119 2.229717 2.947448 3.097706 3.378051 8 H 3.411030 2.459075 3.643002 3.917240 4.030074 9 C 3.101348 2.948531 2.230158 2.775514 3.846356 10 H 3.917534 3.638406 2.458915 3.413215 4.772457 11 H 3.349616 3.781119 1.074068 2.113426 4.216148 12 H 2.111768 1.074072 3.780943 3.348275 2.429873 13 C 2.906730 2.557722 1.518254 2.505049 3.978001 14 H 3.820070 3.313067 2.152343 3.367055 4.885329 15 H 3.445144 3.253471 2.106818 2.952323 4.468547 16 C 2.503299 1.517543 2.558708 2.906888 3.462875 17 H 3.366614 2.152369 3.316223 3.821984 4.258934 18 H 2.947487 2.105562 3.252032 3.442172 3.793140 19 C 2.843279 2.769044 3.724141 3.356149 2.966505 20 C 3.364810 3.729705 2.765150 2.845445 3.805097 21 O 3.101188 3.530512 3.523675 3.095828 3.176921 22 O 3.399563 3.255044 4.767726 4.217140 3.210359 23 O 4.228155 4.773644 3.251182 3.404748 4.625443 6 7 8 9 10 6 H 0.000000 7 C 3.840517 0.000000 8 H 4.769416 1.065086 0.000000 9 C 3.379833 1.368083 2.182607 0.000000 10 H 4.034176 2.182185 2.652291 1.064993 0.000000 11 H 2.431891 3.665824 4.404698 2.612747 2.561255 12 H 4.214201 2.611494 2.557419 3.666038 4.399007 13 C 3.465060 3.141773 3.399024 2.780085 2.714386 14 H 4.259785 3.291202 3.396904 2.760655 2.299272 15 H 3.799222 4.198681 4.435022 3.811085 3.688553 16 C 3.978186 2.783427 2.723524 3.142424 3.392460 17 H 4.887200 2.769441 2.314741 3.294898 3.392358 18 H 4.465666 3.814081 3.698415 4.198662 4.427995 19 C 3.791443 1.481106 2.218367 2.308693 3.317854 20 C 2.967386 2.309090 3.317319 1.480797 2.219312 21 O 3.166313 2.298620 3.283501 2.298194 3.284376 22 O 4.607959 2.438464 2.820083 3.474774 4.454525 23 O 3.216772 3.475164 4.453951 2.438280 2.821395 11 12 13 14 15 11 H 0.000000 12 H 4.835905 0.000000 13 C 2.217016 3.529342 0.000000 14 H 2.500361 4.188223 1.081634 0.000000 15 H 2.582598 4.196645 1.084960 1.738656 0.000000 16 C 3.530312 2.216584 1.560305 2.194982 2.168960 17 H 4.191867 2.499527 2.195042 2.338096 2.881325 18 H 4.194910 2.583151 2.169145 2.883790 2.260870 19 C 4.401002 2.885233 4.298318 4.632025 5.278935 20 C 2.878746 4.407436 3.858231 4.008999 4.760710 21 O 3.923497 3.933118 4.531825 4.871424 5.444593 22 O 5.518043 2.973890 5.234943 5.628773 6.174464 23 O 2.965947 5.525094 4.515325 4.600366 5.287189 16 17 18 19 20 16 C 0.000000 17 H 1.081640 0.000000 18 H 1.084967 1.738717 0.000000 19 C 3.863204 4.020179 4.765126 0.000000 20 C 4.300229 4.637153 5.279623 2.293546 0.000000 21 O 4.535807 4.880214 5.447468 1.394053 1.394130 22 O 4.521773 4.613778 5.293718 1.191760 3.420002 23 O 5.235637 5.631948 6.173621 3.420062 1.191763 21 22 23 21 O 0.000000 22 O 2.269460 0.000000 23 O 2.269578 4.480540 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 0.817534 -0.704022 1.430611 2 6 0 1.256201 -1.358288 0.311066 3 6 0 1.246918 1.359383 0.321348 4 6 0 0.811514 0.692255 1.436167 5 1 0 0.275581 -1.237103 2.186709 6 1 0 0.263773 1.215038 2.195278 7 6 0 -0.343719 -0.683230 -1.087573 8 1 0 0.058912 -1.324536 -1.836586 9 6 0 -0.345648 0.684852 -1.086609 10 1 0 0.060539 1.327750 -1.832199 11 1 0 1.083349 2.418341 0.247343 12 1 0 1.098395 -2.417504 0.228671 13 6 0 2.374065 0.787044 -0.519521 14 1 0 2.334579 1.178366 -1.527112 15 1 0 3.302788 1.139886 -0.083500 16 6 0 2.380484 -0.773243 -0.523589 17 1 0 2.347770 -1.159684 -1.533311 18 1 0 3.310347 -1.120969 -0.085871 19 6 0 -1.452741 -1.147632 -0.222658 20 6 0 -1.455903 1.145911 -0.222018 21 8 0 -2.003097 -0.001823 0.349718 22 8 0 -1.862433 -2.241717 0.012760 23 8 0 -1.868003 2.238820 0.014676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369448 0.8963640 0.6733478 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 824.9976383129 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= 2.90D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002621 0.000546 -0.001383 Ang= 0.35 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) = -605.610352768 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 -0.000659053 0.000864798 0.001317332 2 6 0.000866538 -0.001601661 -0.001080361 3 6 0.000704874 0.000611215 -0.000232995 4 6 0.000160046 0.000029999 0.000201562 5 1 -0.000103893 -0.000031762 -0.000075553 6 1 0.000059274 0.000031246 0.000001281 7 6 -0.000384502 -0.002044372 -0.000086714 8 1 0.000249951 0.000184592 -0.000078252 9 6 -0.000120989 0.001878735 0.000114215 10 1 -0.000069011 -0.000104123 -0.000143405 11 1 -0.000123413 -0.000032000 0.000020360 12 1 0.000024569 -0.000026550 0.000030603 13 6 -0.000066214 -0.000110890 0.000127282 14 1 0.000008734 0.000023734 -0.000004479 15 1 -0.000017254 -0.000064246 0.000090422 16 6 -0.000149412 0.000342623 -0.000083027 17 1 -0.000098795 -0.000019972 -0.000034890 18 1 0.000006200 0.000096430 0.000044514 19 6 -0.000270785 -0.000026009 -0.000083720 20 6 -0.000156151 0.000000349 0.000031004 21 8 0.000129533 -0.000013593 0.000085511 22 8 0.000040644 0.000080434 -0.000059994 23 8 -0.000030892 -0.000068977 -0.000100695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044372 RMS 0.000493999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001595440 RMS 0.000210796 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 13 15 16 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05273 0.00106 0.00425 0.01068 0.01278 Eigenvalues --- 0.01608 0.01697 0.01829 0.02201 0.02602 Eigenvalues --- 0.02842 0.03109 0.03182 0.03885 0.04320 Eigenvalues --- 0.04552 0.04610 0.04684 0.04804 0.04949 Eigenvalues --- 0.05274 0.05518 0.05594 0.06181 0.07619 Eigenvalues --- 0.07820 0.08224 0.08678 0.09094 0.09452 Eigenvalues --- 0.10084 0.11964 0.12603 0.12719 0.13303 Eigenvalues --- 0.17356 0.18137 0.20323 0.21523 0.23299 Eigenvalues --- 0.24922 0.25376 0.25969 0.26848 0.29585 Eigenvalues --- 0.33553 0.35653 0.36715 0.37099 0.37806 Eigenvalues --- 0.37830 0.38052 0.38079 0.38233 0.38369 Eigenvalues --- 0.38470 0.40198 0.40322 0.42777 0.45969 Eigenvalues --- 0.62462 1.03504 1.04901 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D6 1 0.59111 0.57372 -0.14692 0.12626 -0.12279 D34 D73 D33 D72 D3 1 0.12116 0.12094 0.11725 0.11712 -0.11668 RFO step: Lambda0=3.879408895D-07 Lambda=-3.90173235D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00409283 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58684 0.00160 0.00000 0.00651 0.00652 2.59335 R2 2.63863 0.00023 0.00000 -0.00069 -0.00068 2.63794 R3 2.02613 0.00001 0.00000 -0.00002 -0.00002 2.02611 R4 4.21355 0.00024 0.00000 -0.00133 -0.00133 4.21223 R5 2.02970 0.00002 0.00000 -0.00012 -0.00012 2.02958 R6 2.86774 0.00009 0.00000 0.00033 0.00033 2.86807 R7 2.58931 0.00036 0.00000 0.00228 0.00228 2.59159 R8 4.21439 0.00043 0.00000 0.00227 0.00227 4.21666 R9 2.02970 -0.00001 0.00000 -0.00011 -0.00011 2.02958 R10 2.86908 -0.00007 0.00000 -0.00140 -0.00140 2.86769 R11 2.02613 -0.00001 0.00000 0.00004 0.00004 2.02616 R12 2.01272 0.00004 0.00000 0.00007 0.00007 2.01279 R13 2.58530 0.00157 0.00000 0.00605 0.00605 2.59135 R14 2.79889 -0.00003 0.00000 -0.00058 -0.00058 2.79830 R15 2.01255 0.00001 0.00000 0.00002 0.00002 2.01256 R16 2.79830 -0.00001 0.00000 -0.00045 -0.00045 2.79785 R17 2.04399 0.00001 0.00000 0.00003 0.00003 2.04402 R18 2.05028 0.00000 0.00000 0.00006 0.00006 2.05033 R19 2.94855 0.00015 0.00000 -0.00028 -0.00028 2.94827 R20 2.04400 0.00004 0.00000 0.00010 0.00010 2.04411 R21 2.05029 -0.00001 0.00000 0.00004 0.00004 2.05033 R22 2.63438 0.00017 0.00000 -0.00008 -0.00009 2.63429 R23 2.25210 -0.00010 0.00000 -0.00003 -0.00003 2.25207 R24 2.63452 0.00019 0.00000 0.00007 0.00007 2.63459 R25 2.25211 -0.00007 0.00000 -0.00007 -0.00007 2.25204 A1 2.07439 -0.00015 0.00000 -0.00003 -0.00003 2.07436 A2 2.09565 0.00002 0.00000 -0.00066 -0.00066 2.09499 A3 2.08541 0.00013 0.00000 0.00090 0.00090 2.08632 A4 1.70961 0.00005 0.00000 -0.00008 -0.00008 1.70953 A5 2.07945 0.00014 0.00000 0.00084 0.00084 2.08028 A6 2.09783 -0.00033 0.00000 -0.00285 -0.00285 2.09498 A7 1.71633 -0.00002 0.00000 0.00060 0.00060 1.71693 A8 1.64073 -0.00008 0.00000 0.00010 0.00010 1.64083 A9 2.03403 0.00021 0.00000 0.00175 0.00175 2.03578 A10 1.71073 0.00011 0.00000 -0.00145 -0.00145 1.70928 A11 2.08025 -0.00008 0.00000 -0.00099 -0.00099 2.07926 A12 2.09784 -0.00008 0.00000 -0.00045 -0.00045 2.09739 A13 1.71727 -0.00001 0.00000 0.00021 0.00021 1.71749 A14 1.63732 -0.00011 0.00000 0.00010 0.00010 1.63743 A15 2.03372 0.00017 0.00000 0.00194 0.00194 2.03566 A16 2.07404 0.00019 0.00000 0.00127 0.00126 2.07530 A17 2.08587 -0.00006 0.00000 -0.00027 -0.00027 2.08560 A18 2.09553 -0.00013 0.00000 -0.00104 -0.00104 2.09449 A19 1.55838 -0.00003 0.00000 0.00093 0.00094 1.55931 A20 1.87898 -0.00009 0.00000 0.00013 0.00012 1.87910 A21 1.64692 0.00022 0.00000 0.00093 0.00093 1.64785 A22 2.21823 -0.00006 0.00000 -0.00350 -0.00350 2.21474 A23 2.10010 0.00019 0.00000 0.00355 0.00355 2.10365 A24 1.88818 -0.00015 0.00000 -0.00063 -0.00063 1.88755 A25 1.87748 -0.00003 0.00000 -0.00010 -0.00011 1.87737 A26 1.55784 -0.00001 0.00000 0.00022 0.00022 1.55806 A27 1.64349 0.00022 0.00000 0.00560 0.00561 1.64909 A28 2.21759 -0.00006 0.00000 -0.00285 -0.00285 2.21475 A29 1.88896 -0.00015 0.00000 -0.00110 -0.00111 1.88786 A30 2.10222 0.00015 0.00000 0.00197 0.00196 2.10418 A31 1.93097 -0.00005 0.00000 0.00018 0.00018 1.93115 A32 1.86536 -0.00008 0.00000 -0.00014 -0.00015 1.86521 A33 1.96218 0.00020 0.00000 0.00070 0.00070 1.96287 A34 1.86289 0.00006 0.00000 0.00017 0.00017 1.86306 A35 1.93853 -0.00005 0.00000 0.00004 0.00004 1.93857 A36 1.89941 -0.00008 0.00000 -0.00101 -0.00101 1.89841 A37 1.96171 0.00022 0.00000 0.00195 0.00195 1.96366 A38 1.93188 -0.00013 0.00000 -0.00052 -0.00052 1.93136 A39 1.86450 -0.00001 0.00000 -0.00056 -0.00055 1.86394 A40 1.93861 0.00001 0.00000 0.00014 0.00014 1.93876 A41 1.89966 -0.00018 0.00000 -0.00165 -0.00165 1.89801 A42 1.86297 0.00008 0.00000 0.00049 0.00049 1.86346 A43 1.85215 -0.00001 0.00000 0.00022 0.00022 1.85238 A44 2.29244 -0.00004 0.00000 -0.00012 -0.00012 2.29232 A45 2.13855 0.00004 0.00000 -0.00011 -0.00011 2.13844 A46 1.85188 -0.00002 0.00000 0.00045 0.00045 1.85234 A47 2.29262 -0.00001 0.00000 -0.00007 -0.00007 2.29256 A48 2.13862 0.00003 0.00000 -0.00038 -0.00038 2.13824 A49 1.93192 0.00031 0.00000 0.00075 0.00075 1.93267 D1 -1.12997 -0.00007 0.00000 -0.00205 -0.00204 -1.13201 D2 -2.94886 -0.00011 0.00000 -0.00294 -0.00294 -2.95180 D3 0.60450 -0.00021 0.00000 -0.00265 -0.00265 0.60185 D4 1.75959 -0.00001 0.00000 -0.00095 -0.00095 1.75864 D5 -0.05931 -0.00005 0.00000 -0.00185 -0.00185 -0.06116 D6 -2.78914 -0.00016 0.00000 -0.00156 -0.00156 -2.79069 D7 -0.00173 0.00005 0.00000 0.00331 0.00331 0.00158 D8 2.88924 0.00005 0.00000 0.00297 0.00297 2.89221 D9 -2.89279 0.00001 0.00000 0.00245 0.00245 -2.89033 D10 -0.00182 0.00001 0.00000 0.00211 0.00211 0.00029 D11 -3.04603 -0.00025 0.00000 -0.00911 -0.00911 -3.05514 D12 0.98602 -0.00015 0.00000 -0.00575 -0.00575 0.98027 D13 -0.94528 -0.00006 0.00000 -0.00544 -0.00544 -0.95072 D14 -0.93135 -0.00010 0.00000 -0.00810 -0.00810 -0.93946 D15 3.10069 0.00000 0.00000 -0.00474 -0.00474 3.09595 D16 1.16939 0.00010 0.00000 -0.00444 -0.00444 1.16496 D17 1.12081 0.00010 0.00000 -0.00620 -0.00620 1.11461 D18 -1.13033 0.00020 0.00000 -0.00284 -0.00284 -1.13317 D19 -3.06162 0.00029 0.00000 -0.00253 -0.00253 -3.06416 D20 -0.56935 0.00015 0.00000 -0.00214 -0.00214 -0.57149 D21 -2.74831 0.00007 0.00000 -0.00339 -0.00339 -2.75170 D22 1.51306 0.00005 0.00000 -0.00339 -0.00339 1.50967 D23 1.20408 0.00009 0.00000 -0.00271 -0.00272 1.20136 D24 -0.97488 0.00001 0.00000 -0.00397 -0.00397 -0.97885 D25 -2.99669 -0.00001 0.00000 -0.00397 -0.00397 -3.00066 D26 2.97368 0.00006 0.00000 -0.00169 -0.00169 2.97199 D27 0.79471 -0.00002 0.00000 -0.00294 -0.00294 0.79178 D28 -1.22709 -0.00004 0.00000 -0.00294 -0.00294 -1.23003 D29 1.13122 -0.00004 0.00000 -0.00152 -0.00152 1.12970 D30 -1.75833 -0.00006 0.00000 -0.00129 -0.00129 -1.75962 D31 2.95214 -0.00001 0.00000 -0.00244 -0.00244 2.94970 D32 0.06259 -0.00003 0.00000 -0.00222 -0.00221 0.06038 D33 -0.59990 0.00003 0.00000 -0.00065 -0.00065 -0.60055 D34 2.79373 0.00002 0.00000 -0.00042 -0.00042 2.79332 D35 -0.97728 -0.00007 0.00000 -0.00509 -0.00509 -0.98238 D36 3.05602 0.00000 0.00000 -0.00209 -0.00209 3.05393 D37 0.95329 -0.00016 0.00000 -0.00424 -0.00424 0.94905 D38 -3.09332 -0.00001 0.00000 -0.00374 -0.00374 -3.09706 D39 0.93998 0.00006 0.00000 -0.00074 -0.00073 0.93925 D40 -1.16275 -0.00010 0.00000 -0.00289 -0.00289 -1.16564 D41 1.13856 -0.00016 0.00000 -0.00577 -0.00577 1.13278 D42 -1.11132 -0.00008 0.00000 -0.00277 -0.00277 -1.11409 D43 3.06913 -0.00024 0.00000 -0.00492 -0.00492 3.06421 D44 2.74225 0.00005 0.00000 -0.00302 -0.00302 2.73923 D45 -1.51921 0.00005 0.00000 -0.00280 -0.00280 -1.52201 D46 0.56374 0.00002 0.00000 -0.00373 -0.00372 0.56001 D47 0.96958 0.00000 0.00000 -0.00130 -0.00129 0.96829 D48 2.99131 0.00000 0.00000 -0.00108 -0.00108 2.99023 D49 -1.20893 -0.00003 0.00000 -0.00201 -0.00200 -1.21094 D50 -0.79925 0.00005 0.00000 -0.00191 -0.00191 -0.80116 D51 1.22249 0.00004 0.00000 -0.00170 -0.00170 1.22079 D52 -2.97776 0.00001 0.00000 -0.00262 -0.00262 -2.98038 D53 -0.00465 0.00001 0.00000 0.00596 0.00596 0.00131 D54 1.79012 -0.00006 0.00000 0.00476 0.00475 1.79487 D55 -1.76102 -0.00017 0.00000 0.00014 0.00015 -1.76087 D56 -1.80174 0.00016 0.00000 0.00634 0.00634 -1.79540 D57 -0.00697 0.00009 0.00000 0.00513 0.00513 -0.00183 D58 2.72508 -0.00002 0.00000 0.00052 0.00053 2.72561 D59 1.75585 0.00016 0.00000 0.00681 0.00681 1.76266 D60 -2.73256 0.00009 0.00000 0.00561 0.00560 -2.72696 D61 -0.00051 -0.00002 0.00000 0.00099 0.00099 0.00048 D62 1.83858 -0.00006 0.00000 -0.00157 -0.00158 1.83700 D63 -1.29281 -0.00005 0.00000 -0.00036 -0.00037 -1.29317 D64 -2.84362 0.00005 0.00000 0.00039 0.00040 -2.84322 D65 0.30818 0.00006 0.00000 0.00160 0.00161 0.30979 D66 -0.08472 -0.00001 0.00000 -0.00194 -0.00194 -0.08666 D67 3.06708 0.00000 0.00000 -0.00073 -0.00073 3.06635 D68 -1.83500 0.00002 0.00000 -0.00148 -0.00147 -1.83647 D69 1.29506 0.00006 0.00000 -0.00101 -0.00101 1.29405 D70 0.08555 0.00004 0.00000 0.00031 0.00031 0.08586 D71 -3.06757 0.00008 0.00000 0.00077 0.00077 -3.06680 D72 2.84965 -0.00011 0.00000 -0.00522 -0.00523 2.84442 D73 -0.30348 -0.00007 0.00000 -0.00476 -0.00476 -0.30824 D74 0.00264 0.00002 0.00000 0.00515 0.00516 0.00779 D75 2.17789 0.00003 0.00000 0.00605 0.00605 2.18395 D76 -2.05913 0.00002 0.00000 0.00573 0.00573 -2.05340 D77 -2.17172 -0.00002 0.00000 0.00436 0.00437 -2.16735 D78 0.00354 -0.00001 0.00000 0.00526 0.00526 0.00880 D79 2.04970 -0.00002 0.00000 0.00494 0.00494 2.05464 D80 2.06560 -0.00001 0.00000 0.00474 0.00474 2.07034 D81 -2.04233 0.00000 0.00000 0.00564 0.00564 -2.03669 D82 0.00383 -0.00001 0.00000 0.00532 0.00532 0.00915 D83 0.14240 0.00008 0.00000 0.00229 0.00229 0.14469 D84 -3.00828 0.00007 0.00000 0.00121 0.00121 -3.00707 D85 -0.14268 -0.00009 0.00000 -0.00173 -0.00173 -0.14441 D86 3.00918 -0.00012 0.00000 -0.00214 -0.00214 3.00704 Item Value Threshold Converged? Maximum Force 0.001595 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.016584 0.001800 NO RMS Displacement 0.004092 0.001200 NO Predicted change in Energy=-1.933963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901328 -0.659728 1.485145 2 6 0 1.346994 -1.325643 0.371024 3 6 0 1.292382 1.394728 0.342147 4 6 0 0.874486 0.735870 1.469994 5 1 0 0.370943 -1.190309 2.251129 6 1 0 0.323778 1.261517 2.224996 7 6 0 -0.269625 -0.699072 -1.029851 8 1 0 0.145120 -1.337655 -1.774625 9 6 0 -0.299361 0.671813 -1.044472 10 1 0 0.088981 1.311727 -1.802055 11 1 0 1.109550 2.449446 0.254764 12 1 0 1.207601 -2.388541 0.305328 13 6 0 2.422562 0.828343 -0.497349 14 1 0 2.369074 1.202105 -1.510961 15 1 0 3.348140 1.204217 -0.073996 16 6 0 2.457517 -0.731271 -0.475695 17 1 0 2.430337 -1.135043 -1.478836 18 1 0 3.394895 -1.052972 -0.034074 19 6 0 -1.367335 -1.174956 -0.157308 20 6 0 -1.416378 1.118522 -0.181465 21 8 0 -1.937663 -0.033936 0.404882 22 8 0 -1.755155 -2.274076 0.091260 23 8 0 -1.851166 2.204903 0.044261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372343 0.000000 3 C 2.383308 2.721072 0.000000 4 C 1.395938 2.383450 1.371412 0.000000 5 H 1.072173 2.122683 3.343004 2.138666 0.000000 6 H 2.138253 3.343289 2.121570 1.072200 2.452419 7 C 2.774507 2.229013 2.950635 3.101173 3.378827 8 H 3.414313 2.459361 3.641819 3.919060 4.034774 9 C 3.100584 2.950245 2.231360 2.775709 3.844190 10 H 3.918192 3.641510 2.460217 3.413932 4.771581 11 H 3.350247 3.784335 1.074008 2.113854 4.216495 12 H 2.115316 1.074010 3.784397 3.351022 2.433495 13 C 2.908400 2.559409 1.517515 2.505101 3.979727 14 H 3.820648 3.313008 2.151831 3.367085 4.885641 15 H 3.448493 3.256197 2.106088 2.953340 4.472545 16 C 2.504344 1.517720 2.558569 2.905890 3.464112 17 H 3.368824 2.152195 3.318231 3.823164 4.261079 18 H 2.946277 2.105316 3.248590 3.437243 3.792796 19 C 2.847795 2.769372 3.731866 3.365282 2.970254 20 C 3.363260 3.730337 2.772695 2.849876 3.800359 21 O 3.101363 3.529678 3.532451 3.104069 3.174191 22 O 3.406749 3.255936 4.776039 4.227965 3.218677 23 O 4.225930 4.774909 3.259911 3.408805 4.619037 6 7 8 9 10 6 H 0.000000 7 C 3.845786 0.000000 8 H 4.773319 1.065124 0.000000 9 C 3.380159 1.371285 2.183723 0.000000 10 H 4.034203 2.183624 2.650118 1.065003 0.000000 11 H 2.431137 3.669540 4.403484 2.614006 2.562512 12 H 4.217723 2.611360 2.561139 3.668604 4.402767 13 C 3.464635 3.140768 3.392598 2.780775 2.716895 14 H 4.259594 3.287655 3.386129 2.760320 2.301211 15 H 3.799396 4.198141 4.428610 3.811764 3.690509 16 C 3.977157 2.783061 2.720680 3.145239 3.397504 17 H 4.888707 2.771544 2.313171 3.302219 3.401926 18 H 4.460047 3.813860 3.697513 4.200395 4.432452 19 C 3.804160 1.480798 2.220294 2.310451 3.318078 20 C 2.973153 2.310509 3.318017 1.480560 2.220304 21 O 3.178856 2.298525 3.284497 2.298422 3.284611 22 O 4.623333 2.438099 2.823022 3.476706 4.454600 23 O 3.221174 3.476789 4.454573 2.437992 2.823264 11 12 13 14 15 11 H 0.000000 12 H 4.839244 0.000000 13 C 2.217577 3.531113 0.000000 14 H 2.502008 4.188157 1.081650 0.000000 15 H 2.582627 4.199250 1.084990 1.738805 0.000000 16 C 3.530941 2.217843 1.560156 2.194890 2.168106 17 H 4.195045 2.499916 2.195053 2.338171 2.878901 18 H 4.192035 2.585187 2.167810 2.884246 2.258026 19 C 4.409200 2.883940 4.300250 4.630717 5.282338 20 C 2.888246 4.407008 3.862828 4.013002 4.766499 21 O 3.933856 3.930237 4.535318 4.873010 5.449959 22 O 5.526746 2.972684 5.236867 5.626740 6.178143 23 O 2.978247 5.524847 4.522501 4.608117 5.296050 16 17 18 19 20 16 C 0.000000 17 H 1.081694 0.000000 18 H 1.084988 1.739093 0.000000 19 C 3.863640 4.021236 4.765386 0.000000 20 C 4.302948 4.643161 5.280668 2.294130 0.000000 21 O 4.536441 4.882649 5.446769 1.394008 1.394166 22 O 4.521978 4.613127 5.294320 1.191745 3.420361 23 O 5.239869 5.639711 6.175844 3.420258 1.191728 21 22 23 21 O 0.000000 22 O 2.269338 0.000000 23 O 2.269345 4.480254 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 0.816550 -0.697247 1.434554 2 6 0 1.252840 -1.360326 0.315044 3 6 0 1.255034 1.360745 0.315377 4 6 0 0.818851 0.698689 1.434393 5 1 0 0.272069 -1.224829 2.192679 6 1 0 0.276102 1.227586 2.192881 7 6 0 -0.344579 -0.685146 -1.085271 8 1 0 0.059842 -1.324218 -1.835283 9 6 0 -0.345688 0.686139 -1.085181 10 1 0 0.059025 1.325900 -1.834278 11 1 0 1.094577 2.419927 0.238693 12 1 0 1.091606 -2.419316 0.237313 13 6 0 2.376624 0.779931 -0.525779 14 1 0 2.335118 1.165584 -1.535490 15 1 0 3.308076 1.131835 -0.094777 16 6 0 2.378990 -0.780216 -0.520857 17 1 0 2.347545 -1.172544 -1.528405 18 1 0 3.307632 -1.126136 -0.079087 19 6 0 -1.455556 -1.147345 -0.222216 20 6 0 -1.456708 1.146784 -0.221758 21 8 0 -2.004305 -0.000766 0.350051 22 8 0 -1.867213 -2.240733 0.012935 23 8 0 -1.869698 2.239520 0.014005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2363722 0.8947913 0.6723545 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 824.5895367702 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= 2.92D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001147 -0.000283 0.000715 Ang= 0.16 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) = -605.610364173 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 0.000464536 -0.000404179 -0.000922956 2 6 -0.000643663 0.000888979 0.000721069 3 6 -0.000509798 -0.000333905 0.000026108 4 6 0.000002991 -0.000114578 -0.000217151 5 1 -0.000003544 0.000009291 -0.000010274 6 1 0.000020327 0.000013225 0.000002419 7 6 0.000282385 0.000687583 0.000196863 8 1 -0.000069045 -0.000028020 -0.000014088 9 6 0.000388987 -0.000713115 0.000275219 10 1 -0.000131943 0.000076327 -0.000049687 11 1 0.000048351 0.000014925 -0.000040353 12 1 -0.000001006 0.000018809 0.000049261 13 6 0.000082101 0.000010650 0.000024760 14 1 0.000017641 0.000029132 0.000002264 15 1 0.000002261 -0.000021409 0.000011375 16 6 0.000078992 -0.000130053 0.000059964 17 1 -0.000031878 0.000029193 -0.000004283 18 1 0.000022037 -0.000031995 -0.000054590 19 6 -0.000014841 -0.000014529 -0.000046002 20 6 0.000002768 -0.000011490 -0.000037904 21 8 0.000085640 0.000000202 0.000062356 22 8 -0.000044918 -0.000026015 -0.000025341 23 8 -0.000048378 0.000050973 -0.000009028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922956 RMS 0.000264302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091236 RMS 0.000117769 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 13 15 16 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05071 -0.00816 0.00519 0.01134 0.01200 Eigenvalues --- 0.01607 0.01741 0.01833 0.02210 0.02570 Eigenvalues --- 0.02813 0.03104 0.03135 0.03871 0.04328 Eigenvalues --- 0.04561 0.04610 0.04699 0.04808 0.04956 Eigenvalues --- 0.05254 0.05534 0.05593 0.06216 0.07620 Eigenvalues --- 0.07805 0.08226 0.08694 0.09058 0.09453 Eigenvalues --- 0.10278 0.11960 0.12605 0.12826 0.13323 Eigenvalues --- 0.17382 0.18146 0.21111 0.21546 0.23523 Eigenvalues --- 0.24925 0.25379 0.25972 0.27100 0.30893 Eigenvalues --- 0.33553 0.36363 0.36715 0.37150 0.37806 Eigenvalues --- 0.37830 0.38053 0.38083 0.38236 0.38378 Eigenvalues --- 0.38483 0.40206 0.40328 0.42964 0.46102 Eigenvalues --- 0.62613 1.03504 1.04904 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D6 D20 1 0.57550 0.57295 -0.14204 -0.13118 0.12660 D34 D73 D22 D3 D33 1 0.12502 0.12284 0.12130 -0.11972 0.11945 RFO step: Lambda0=1.206414330D-06 Lambda=-8.16413616D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07654130 RMS(Int)= 0.00251444 Iteration 2 RMS(Cart)= 0.00338427 RMS(Int)= 0.00073579 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00073578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59335 -0.00109 0.00000 -0.05780 -0.05769 2.53566 R2 2.63794 -0.00018 0.00000 0.00104 0.00155 2.63949 R3 2.02611 -0.00001 0.00000 -0.00003 -0.00003 2.02608 R4 4.21223 -0.00026 0.00000 0.01660 0.01632 4.22854 R5 2.02958 -0.00002 0.00000 -0.00044 -0.00044 2.02915 R6 2.86807 -0.00003 0.00000 -0.00015 0.00021 2.86829 R7 2.59159 -0.00031 0.00000 -0.02868 -0.02829 2.56331 R8 4.21666 -0.00034 0.00000 0.02930 0.02922 4.24588 R9 2.02958 0.00001 0.00000 0.00022 0.00022 2.02980 R10 2.86769 -0.00001 0.00000 0.00288 0.00255 2.87023 R11 2.02616 0.00000 0.00000 0.00014 0.00014 2.02630 R12 2.01279 0.00000 0.00000 0.00028 0.00028 2.01307 R13 2.59135 -0.00060 0.00000 -0.03969 -0.04040 2.55096 R14 2.79830 0.00003 0.00000 -0.00263 -0.00267 2.79563 R15 2.01256 0.00003 0.00000 0.00086 0.00086 2.01343 R16 2.79785 0.00004 0.00000 0.00140 0.00132 2.79917 R17 2.04402 0.00001 0.00000 0.00030 0.00030 2.04432 R18 2.05033 0.00000 0.00000 0.00002 0.00002 2.05035 R19 2.94827 -0.00012 0.00000 0.00396 0.00400 2.95226 R20 2.04411 -0.00001 0.00000 -0.00049 -0.00049 2.04361 R21 2.05033 0.00001 0.00000 0.00017 0.00017 2.05050 R22 2.63429 -0.00008 0.00000 0.00190 0.00210 2.63639 R23 2.25207 0.00003 0.00000 0.00062 0.00062 2.25269 R24 2.63459 -0.00008 0.00000 -0.00051 -0.00038 2.63422 R25 2.25204 0.00006 0.00000 0.00033 0.00033 2.25237 A1 2.07436 0.00013 0.00000 0.00354 0.00258 2.07695 A2 2.09499 -0.00006 0.00000 0.00621 0.00672 2.10171 A3 2.08632 -0.00007 0.00000 -0.00759 -0.00720 2.07911 A4 1.70953 -0.00003 0.00000 0.01042 0.00990 1.71944 A5 2.08028 -0.00005 0.00000 0.00377 0.00415 2.08443 A6 2.09498 0.00012 0.00000 -0.00581 -0.00665 2.08833 A7 1.71693 0.00000 0.00000 -0.01397 -0.01324 1.70370 A8 1.64083 0.00006 0.00000 0.00418 0.00389 1.64472 A9 2.03578 -0.00008 0.00000 0.00157 0.00209 2.03787 A10 1.70928 -0.00010 0.00000 -0.01852 -0.01828 1.69099 A11 2.07926 0.00008 0.00000 -0.00105 -0.00134 2.07792 A12 2.09739 -0.00002 0.00000 0.01312 0.01207 2.10945 A13 1.71749 0.00000 0.00000 -0.00744 -0.00665 1.71083 A14 1.63743 0.00012 0.00000 -0.01474 -0.01592 1.62150 A15 2.03566 -0.00006 0.00000 0.00432 0.00481 2.04047 A16 2.07530 -0.00005 0.00000 0.00660 0.00590 2.08120 A17 2.08560 0.00004 0.00000 0.00019 0.00054 2.08614 A18 2.09449 0.00001 0.00000 -0.00438 -0.00413 2.09037 A19 1.55931 0.00004 0.00000 0.00532 0.00618 1.56549 A20 1.87910 0.00003 0.00000 0.00982 0.00726 1.88636 A21 1.64785 -0.00007 0.00000 -0.04175 -0.04012 1.60772 A22 2.21474 0.00000 0.00000 -0.00523 -0.00510 2.20963 A23 2.10365 -0.00007 0.00000 0.00611 0.00599 2.10965 A24 1.88755 0.00006 0.00000 0.00874 0.00856 1.89611 A25 1.87737 0.00000 0.00000 -0.00789 -0.01047 1.86690 A26 1.55806 0.00004 0.00000 -0.03046 -0.02914 1.52892 A27 1.64909 -0.00004 0.00000 0.03520 0.03618 1.68527 A28 2.21475 0.00004 0.00000 0.00795 0.00755 2.22229 A29 1.88786 0.00005 0.00000 0.00335 0.00360 1.89146 A30 2.10418 -0.00009 0.00000 -0.00808 -0.00787 2.09631 A31 1.93115 0.00000 0.00000 -0.00035 0.00048 1.93163 A32 1.86521 0.00007 0.00000 0.00756 0.00866 1.87387 A33 1.96287 -0.00012 0.00000 -0.00555 -0.00869 1.95419 A34 1.86306 -0.00002 0.00000 -0.00271 -0.00320 1.85987 A35 1.93857 0.00006 0.00000 0.00736 0.00805 1.94662 A36 1.89841 0.00001 0.00000 -0.00635 -0.00515 1.89325 A37 1.96366 -0.00009 0.00000 -0.00355 -0.00627 1.95739 A38 1.93136 0.00005 0.00000 0.00839 0.00954 1.94090 A39 1.86394 0.00002 0.00000 -0.00582 -0.00534 1.85860 A40 1.93876 0.00000 0.00000 0.00233 0.00276 1.94151 A41 1.89801 0.00005 0.00000 -0.00346 -0.00234 1.89567 A42 1.86346 -0.00002 0.00000 0.00180 0.00140 1.86486 A43 1.85238 0.00000 0.00000 -0.00663 -0.00703 1.84535 A44 2.29232 0.00001 0.00000 0.00464 0.00483 2.29715 A45 2.13844 -0.00001 0.00000 0.00190 0.00206 2.14050 A46 1.85234 0.00000 0.00000 -0.00292 -0.00338 1.84895 A47 2.29256 0.00001 0.00000 0.00234 0.00257 2.29512 A48 2.13824 -0.00001 0.00000 0.00060 0.00082 2.13907 A49 1.93267 -0.00011 0.00000 -0.00604 -0.00600 1.92666 D1 -1.13201 0.00000 0.00000 -0.01131 -0.01063 -1.14264 D2 -2.95180 0.00003 0.00000 -0.00227 -0.00227 -2.95407 D3 0.60185 0.00008 0.00000 -0.00140 -0.00167 0.60018 D4 1.75864 -0.00003 0.00000 -0.00271 -0.00204 1.75659 D5 -0.06116 0.00000 0.00000 0.00633 0.00632 -0.05483 D6 -2.79069 0.00006 0.00000 0.00720 0.00692 -2.78377 D7 0.00158 -0.00001 0.00000 0.04349 0.04371 0.04529 D8 2.89221 -0.00001 0.00000 0.05351 0.05363 2.94583 D9 -2.89033 0.00002 0.00000 0.03292 0.03321 -2.85712 D10 0.00029 0.00002 0.00000 0.04295 0.04313 0.04343 D11 -3.05514 0.00006 0.00000 -0.09709 -0.09752 3.13052 D12 0.98027 0.00004 0.00000 -0.09595 -0.09633 0.88394 D13 -0.95072 -0.00001 0.00000 -0.09187 -0.09211 -1.04283 D14 -0.93946 0.00000 0.00000 -0.09401 -0.09408 -1.03353 D15 3.09595 -0.00003 0.00000 -0.09287 -0.09288 3.00307 D16 1.16496 -0.00007 0.00000 -0.08878 -0.08866 1.07630 D17 1.11461 -0.00007 0.00000 -0.09374 -0.09323 1.02138 D18 -1.13317 -0.00010 0.00000 -0.09260 -0.09204 -1.22520 D19 -3.06416 -0.00014 0.00000 -0.08851 -0.08781 3.13122 D20 -0.57149 -0.00004 0.00000 -0.09558 -0.09580 -0.66729 D21 -2.75170 -0.00001 0.00000 -0.10244 -0.10205 -2.85375 D22 1.50967 -0.00002 0.00000 -0.10563 -0.10561 1.40406 D23 1.20136 -0.00002 0.00000 -0.08196 -0.08317 1.11819 D24 -0.97885 0.00001 0.00000 -0.08881 -0.08942 -1.06827 D25 -3.00066 0.00000 0.00000 -0.09200 -0.09299 -3.09365 D26 2.97199 0.00000 0.00000 -0.09530 -0.09576 2.87623 D27 0.79178 0.00004 0.00000 -0.10216 -0.10201 0.68977 D28 -1.23003 0.00003 0.00000 -0.10535 -0.10557 -1.33560 D29 1.12970 0.00003 0.00000 -0.01263 -0.01361 1.11609 D30 -1.75962 0.00003 0.00000 -0.02339 -0.02425 -1.78386 D31 2.94970 0.00000 0.00000 -0.03301 -0.03285 2.91685 D32 0.06038 -0.00001 0.00000 -0.04377 -0.04348 0.01689 D33 -0.60055 -0.00004 0.00000 0.01301 0.01381 -0.58674 D34 2.79332 -0.00004 0.00000 0.00225 0.00318 2.79649 D35 -0.98238 0.00007 0.00000 -0.08751 -0.08733 -1.06971 D36 3.05393 0.00001 0.00000 -0.08213 -0.08222 2.97172 D37 0.94905 0.00010 0.00000 -0.07259 -0.07241 0.87664 D38 -3.09706 0.00001 0.00000 -0.07978 -0.07986 3.10627 D39 0.93925 -0.00005 0.00000 -0.07440 -0.07474 0.86451 D40 -1.16564 0.00004 0.00000 -0.06486 -0.06493 -1.23057 D41 1.13278 0.00005 0.00000 -0.08009 -0.08074 1.05205 D42 -1.11409 0.00000 0.00000 -0.07471 -0.07562 -1.18971 D43 3.06421 0.00008 0.00000 -0.06517 -0.06581 2.99840 D44 2.73923 -0.00002 0.00000 -0.10936 -0.11005 2.62918 D45 -1.52201 0.00000 0.00000 -0.10848 -0.10868 -1.63068 D46 0.56001 -0.00001 0.00000 -0.11462 -0.11450 0.44551 D47 0.96829 0.00003 0.00000 -0.08116 -0.08093 0.88736 D48 2.99023 0.00005 0.00000 -0.08029 -0.07956 2.91068 D49 -1.21094 0.00004 0.00000 -0.08643 -0.08538 -1.29631 D50 -0.80116 -0.00002 0.00000 -0.06574 -0.06579 -0.86695 D51 1.22079 -0.00001 0.00000 -0.06487 -0.06442 1.15636 D52 -2.98038 -0.00001 0.00000 -0.07101 -0.07024 -3.05063 D53 0.00131 0.00003 0.00000 0.11037 0.10982 0.11112 D54 1.79487 0.00010 0.00000 0.06669 0.06559 1.86046 D55 -1.76087 0.00006 0.00000 0.07274 0.07204 -1.68883 D56 -1.79540 -0.00006 0.00000 0.09753 0.09796 -1.69744 D57 -0.00183 0.00001 0.00000 0.05386 0.05373 0.05189 D58 2.72561 -0.00003 0.00000 0.05991 0.06018 2.78579 D59 1.76266 -0.00001 0.00000 0.07082 0.07095 1.83361 D60 -2.72696 0.00005 0.00000 0.02714 0.02672 -2.70024 D61 0.00048 0.00001 0.00000 0.03319 0.03317 0.03365 D62 1.83700 -0.00002 0.00000 -0.04334 -0.04525 1.79175 D63 -1.29317 -0.00001 0.00000 -0.03409 -0.03571 -1.32888 D64 -2.84322 -0.00002 0.00000 -0.06129 -0.06151 -2.90473 D65 0.30979 -0.00001 0.00000 -0.05204 -0.05197 0.25782 D66 -0.08666 -0.00004 0.00000 -0.03987 -0.03953 -0.12619 D67 3.06635 -0.00003 0.00000 -0.03062 -0.02999 3.03636 D68 -1.83647 0.00002 0.00000 -0.01999 -0.01821 -1.85468 D69 1.29405 0.00002 0.00000 -0.01838 -0.01689 1.27717 D70 0.08586 0.00002 0.00000 -0.01446 -0.01465 0.07121 D71 -3.06680 0.00001 0.00000 -0.01284 -0.01333 -3.08012 D72 2.84442 0.00001 0.00000 -0.00459 -0.00468 2.83974 D73 -0.30824 0.00001 0.00000 -0.00297 -0.00335 -0.31159 D74 0.00779 -0.00004 0.00000 0.13881 0.13826 0.14606 D75 2.18395 -0.00005 0.00000 0.14900 0.14823 2.33218 D76 -2.05340 -0.00005 0.00000 0.15044 0.15011 -1.90329 D77 -2.16735 0.00000 0.00000 0.13780 0.13804 -2.02932 D78 0.00880 -0.00001 0.00000 0.14798 0.14801 0.15681 D79 2.05464 -0.00001 0.00000 0.14942 0.14989 2.20453 D80 2.07034 -0.00002 0.00000 0.14069 0.14043 2.21077 D81 -2.03669 -0.00003 0.00000 0.15088 0.15040 -1.88629 D82 0.00915 -0.00002 0.00000 0.15232 0.15228 0.16143 D83 0.14469 0.00003 0.00000 0.03016 0.02935 0.17404 D84 -3.00707 0.00003 0.00000 0.02195 0.02091 -2.98616 D85 -0.14441 -0.00003 0.00000 -0.01077 -0.01033 -0.15473 D86 3.00704 -0.00002 0.00000 -0.01223 -0.01152 2.99552 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.299897 0.001800 NO RMS Displacement 0.076545 0.001200 NO Predicted change in Energy=-2.365721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875919 -0.630066 1.473673 2 6 0 1.307528 -1.307722 0.398981 3 6 0 1.334137 1.401817 0.331952 4 6 0 0.913409 0.766047 1.453880 5 1 0 0.308810 -1.126092 2.236473 6 1 0 0.409797 1.319157 2.222134 7 6 0 -0.253073 -0.643261 -1.060502 8 1 0 0.215325 -1.227094 -1.818490 9 6 0 -0.325784 0.703807 -1.011797 10 1 0 0.031195 1.396771 -1.738139 11 1 0 1.168469 2.458938 0.238166 12 1 0 1.124197 -2.363639 0.332434 13 6 0 2.409403 0.793450 -0.551583 14 1 0 2.276204 1.099101 -1.580730 15 1 0 3.362099 1.200266 -0.228949 16 6 0 2.464568 -0.762117 -0.417959 17 1 0 2.516697 -1.237080 -1.388109 18 1 0 3.371208 -1.032144 0.113536 19 6 0 -1.343653 -1.205823 -0.234221 20 6 0 -1.440994 1.078948 -0.111967 21 8 0 -1.927604 -0.116934 0.413602 22 8 0 -1.712959 -2.326911 -0.067439 23 8 0 -1.897891 2.140570 0.179300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341815 0.000000 3 C 2.375297 2.710499 0.000000 4 C 1.396756 2.359801 1.356443 0.000000 5 H 1.072157 2.099239 3.326983 2.134990 0.000000 6 H 2.139377 3.321190 2.105712 1.072273 2.447375 7 C 2.774318 2.237650 2.939474 3.109494 3.379183 8 H 3.410449 2.473173 3.575936 3.894656 4.057298 9 C 3.066083 2.950297 2.246824 2.760260 3.781864 10 H 3.890676 3.675676 2.446009 3.371217 4.715872 11 H 3.339761 3.772655 1.074126 2.099737 4.193410 12 H 2.090298 1.073778 3.771304 3.331218 2.412829 13 C 2.911980 2.555900 1.518863 2.502126 3.983766 14 H 3.778913 3.263493 2.153481 3.343201 4.836648 15 H 3.525638 3.302358 2.113732 3.002756 4.562108 16 C 2.473764 1.517833 2.553988 2.871439 3.438863 17 H 3.354163 2.158882 3.364645 3.828832 4.245548 18 H 2.870210 2.101475 3.181436 3.327280 3.727462 19 C 2.859178 2.727653 3.780330 3.439809 2.973435 20 C 3.286802 3.675818 2.828898 2.844820 3.665950 21 O 3.040854 3.447357 3.598920 3.151696 3.056600 22 O 3.457832 3.221744 4.831948 4.333430 3.292039 23 O 4.128661 4.713140 3.318895 3.378946 4.446635 6 7 8 9 10 6 H 0.000000 7 C 3.881518 0.000000 8 H 4.779943 1.065271 0.000000 9 C 3.373136 1.349908 2.161465 0.000000 10 H 3.979086 2.168348 2.631545 1.065460 0.000000 11 H 2.410563 3.651159 4.327256 2.622152 2.515427 12 H 4.200514 2.607076 2.596971 3.649469 4.429742 13 C 3.459523 3.067885 3.240622 2.775082 2.725397 14 H 4.241895 3.115077 3.116879 2.692634 2.270121 15 H 3.839015 4.142408 4.280293 3.802605 3.662130 16 C 3.940035 2.795096 2.690127 3.207435 3.510695 17 H 4.899717 2.851591 2.341290 3.462419 3.638326 18 H 4.329522 3.829492 3.705446 4.236466 4.525927 19 C 3.934944 1.479385 2.222785 2.299428 3.305370 20 C 2.988504 2.297146 3.312619 1.481256 2.216481 21 O 3.285816 2.292172 3.287374 2.295910 3.279967 22 O 4.800213 2.439696 2.827376 3.464292 4.438369 23 O 3.189563 3.462983 4.449495 2.440189 2.819784 11 12 13 14 15 11 H 0.000000 12 H 4.823701 0.000000 13 C 2.222042 3.521428 0.000000 14 H 2.526779 4.120423 1.081807 0.000000 15 H 2.571860 4.245560 1.084999 1.736869 0.000000 16 C 3.533492 2.219134 1.562270 2.202646 2.166157 17 H 4.257116 2.483638 2.198713 2.356413 2.828253 18 H 4.129800 2.621041 2.168005 2.934583 2.258547 19 C 4.468151 2.784227 4.264181 4.497680 5.285206 20 C 2.972585 4.316145 3.885915 3.996903 4.806049 21 O 4.031322 3.790483 4.535417 4.809168 5.488975 22 O 5.594673 2.865432 5.192775 5.471839 6.182498 23 O 3.083405 5.426266 4.571838 4.648164 5.358949 16 17 18 19 20 16 C 0.000000 17 H 1.081433 0.000000 18 H 1.085080 1.739864 0.000000 19 C 3.838383 4.029235 4.730858 0.000000 20 C 4.328576 4.759816 5.259739 2.290109 0.000000 21 O 4.516517 4.924702 5.385634 1.395117 1.393967 22 O 4.474726 4.563100 5.249564 1.192074 3.416991 23 O 5.273837 5.775281 6.150922 3.417093 1.191902 21 22 23 21 O 0.000000 22 O 2.271887 0.000000 23 O 2.269824 4.478110 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 0.783996 -0.585713 1.458749 2 6 0 1.189074 -1.329976 0.418340 3 6 0 1.324122 1.370165 0.223905 4 6 0 0.877328 0.805303 1.373359 5 1 0 0.196837 -1.022187 2.242493 6 1 0 0.395585 1.413683 2.113336 7 6 0 -0.342435 -0.673293 -1.075087 8 1 0 0.102884 -1.310448 -1.803460 9 6 0 -0.361236 0.676401 -1.090050 10 1 0 0.023807 1.319545 -1.847225 11 1 0 1.200961 2.427458 0.080003 12 1 0 0.963702 -2.379694 0.401071 13 6 0 2.374950 0.678375 -0.627054 14 1 0 2.254973 0.940238 -1.669811 15 1 0 3.342880 1.061592 -0.321313 16 6 0 2.367720 -0.870122 -0.420198 17 1 0 2.401642 -1.392000 -1.366766 18 1 0 3.262372 -1.150770 0.125909 19 6 0 -1.455361 -1.152283 -0.226238 20 6 0 -1.461321 1.137774 -0.211945 21 8 0 -1.995838 -0.011618 0.367999 22 8 0 -1.869366 -2.248623 -0.007880 23 8 0 -1.875629 2.229341 0.027767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2422116 0.8955748 0.6733443 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 826.0868278575 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= 2.81D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.018024 -0.001387 0.004903 Ang= 2.15 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) = -605.608823918 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007633937 0.005584312 0.019789955 2 6 0.013372012 -0.016859262 -0.014701102 3 6 0.005681270 0.006300819 -0.004699075 4 6 -0.002490538 0.003360930 0.008982435 5 1 -0.000276068 0.000181066 0.000255413 6 1 -0.001772736 -0.000442524 -0.000635629 7 6 -0.002987262 -0.013089216 -0.007034773 8 1 -0.000607673 -0.000655969 0.000537852 9 6 -0.004265674 0.014005319 -0.004386928 10 1 0.001214199 -0.000217294 0.001015402 11 1 0.001700272 0.000324462 -0.000077070 12 1 0.000308940 -0.000334643 -0.000509961 13 6 -0.000140667 -0.000982077 -0.000561222 14 1 0.000076129 -0.000494780 -0.000264930 15 1 -0.000537701 0.000469953 0.000458025 16 6 -0.000505114 0.002131316 -0.000883283 17 1 -0.000682771 0.000397473 -0.000315193 18 1 -0.000152529 -0.000162606 -0.000186560 19 6 0.000936754 -0.001030390 0.003314158 20 6 -0.000515977 0.001437919 0.002200889 21 8 -0.001791243 -0.000033755 -0.000993616 22 8 0.000377774 0.001284179 -0.000619609 23 8 0.000692540 -0.001175231 -0.000685179 ------------------------------------------------------------------- Cartesian Forces: Max 0.019789955 RMS 0.005198103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022956452 RMS 0.002513535 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 19 20 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05680 -0.01602 0.00138 0.00973 0.01168 Eigenvalues --- 0.01649 0.01742 0.01797 0.02193 0.02576 Eigenvalues --- 0.02873 0.03083 0.03151 0.03949 0.04304 Eigenvalues --- 0.04562 0.04610 0.04707 0.04796 0.04945 Eigenvalues --- 0.05216 0.05510 0.05593 0.06247 0.07649 Eigenvalues --- 0.07795 0.08228 0.08685 0.09132 0.09441 Eigenvalues --- 0.10143 0.11974 0.12656 0.12884 0.13283 Eigenvalues --- 0.17354 0.18101 0.21288 0.21739 0.23631 Eigenvalues --- 0.24819 0.25370 0.25941 0.27221 0.32508 Eigenvalues --- 0.33525 0.36714 0.37038 0.37797 0.37828 Eigenvalues --- 0.38034 0.38067 0.38210 0.38345 0.38443 Eigenvalues --- 0.40185 0.40241 0.41287 0.43214 0.46210 Eigenvalues --- 0.63054 1.03503 1.04916 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D58 D20 1 0.56833 0.54148 -0.14538 0.13777 0.13191 D3 D22 D65 D33 D64 1 -0.12783 0.12546 -0.12442 0.12296 -0.12260 RFO step: Lambda0=2.965039873D-04 Lambda=-1.60479604D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07131391 RMS(Int)= 0.00192082 Iteration 2 RMS(Cart)= 0.00240601 RMS(Int)= 0.00068059 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00068059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53566 0.02296 0.00000 0.11874 0.11931 2.65497 R2 2.63949 0.00499 0.00000 -0.01640 -0.01653 2.62296 R3 2.02608 0.00024 0.00000 -0.00021 -0.00021 2.02587 R4 4.22854 0.00538 0.00000 -0.16274 -0.16284 4.06571 R5 2.02915 0.00031 0.00000 0.00173 0.00173 2.03088 R6 2.86829 0.00099 0.00000 -0.00293 -0.00357 2.86471 R7 2.56331 0.01031 0.00000 0.08032 0.07964 2.64295 R8 4.24588 0.00447 0.00000 -0.12310 -0.12271 4.12317 R9 2.02980 0.00006 0.00000 -0.00024 -0.00024 2.02956 R10 2.87023 0.00179 0.00000 0.01222 0.01281 2.88305 R11 2.02630 0.00015 0.00000 -0.00047 -0.00047 2.02583 R12 2.01307 -0.00029 0.00000 -0.00378 -0.00378 2.00929 R13 2.55096 0.01252 0.00000 0.08647 0.08650 2.63746 R14 2.79563 0.00015 0.00000 -0.00343 -0.00379 2.79184 R15 2.01343 -0.00043 0.00000 -0.00037 -0.00037 2.01305 R16 2.79917 0.00029 0.00000 0.00312 0.00356 2.80273 R17 2.04432 0.00010 0.00000 -0.00013 -0.00013 2.04419 R18 2.05035 -0.00016 0.00000 0.00096 0.00096 2.05131 R19 2.95226 0.00247 0.00000 0.00170 0.00161 2.95387 R20 2.04361 0.00008 0.00000 -0.00098 -0.00098 2.04264 R21 2.05050 -0.00018 0.00000 -0.00047 -0.00047 2.05004 R22 2.63639 0.00227 0.00000 0.00518 0.00483 2.64122 R23 2.25269 -0.00141 0.00000 -0.00236 -0.00236 2.25033 R24 2.63422 0.00218 0.00000 0.00390 0.00407 2.63829 R25 2.25237 -0.00148 0.00000 -0.00247 -0.00247 2.24990 A1 2.07695 -0.00250 0.00000 -0.00098 -0.00042 2.07653 A2 2.10171 0.00141 0.00000 -0.00531 -0.00554 2.09617 A3 2.07911 0.00101 0.00000 0.00068 0.00000 2.07911 A4 1.71944 0.00075 0.00000 0.03784 0.03805 1.75748 A5 2.08443 0.00000 0.00000 -0.02655 -0.02769 2.05674 A6 2.08833 -0.00129 0.00000 0.00972 0.01025 2.09858 A7 1.70370 0.00012 0.00000 0.01872 0.02011 1.72381 A8 1.64472 -0.00171 0.00000 -0.03912 -0.04040 1.60432 A9 2.03787 0.00163 0.00000 0.00971 0.01035 2.04822 A10 1.69099 0.00211 0.00000 -0.00864 -0.00915 1.68184 A11 2.07792 -0.00105 0.00000 0.03015 0.03022 2.10814 A12 2.10945 0.00060 0.00000 -0.00507 -0.00488 2.10457 A13 1.71083 0.00022 0.00000 -0.01559 -0.01468 1.69616 A14 1.62150 -0.00231 0.00000 0.01732 0.01692 1.63842 A15 2.04047 0.00044 0.00000 -0.02309 -0.02324 2.01723 A16 2.08120 -0.00033 0.00000 -0.02044 -0.02160 2.05961 A17 2.08614 -0.00012 0.00000 0.01814 0.01799 2.10413 A18 2.09037 0.00046 0.00000 0.01530 0.01495 2.10531 A19 1.56549 -0.00063 0.00000 0.01178 0.01307 1.57856 A20 1.88636 -0.00043 0.00000 -0.01125 -0.01300 1.87336 A21 1.60772 0.00110 0.00000 0.01146 0.01121 1.61894 A22 2.20963 0.00029 0.00000 -0.01383 -0.01437 2.19526 A23 2.10965 0.00109 0.00000 0.02033 0.02012 2.12977 A24 1.89611 -0.00127 0.00000 -0.00975 -0.00894 1.88717 A25 1.86690 0.00034 0.00000 0.01149 0.00950 1.87640 A26 1.52892 -0.00037 0.00000 0.00754 0.00790 1.53681 A27 1.68527 0.00022 0.00000 0.06234 0.06436 1.74963 A28 2.22229 -0.00051 0.00000 -0.00574 -0.00609 2.21620 A29 1.89146 -0.00072 0.00000 -0.01656 -0.01782 1.87364 A30 2.09631 0.00125 0.00000 -0.00894 -0.01060 2.08571 A31 1.93163 -0.00042 0.00000 -0.00360 -0.00364 1.92799 A32 1.87387 -0.00145 0.00000 -0.01737 -0.01722 1.85665 A33 1.95419 0.00275 0.00000 0.02153 0.02105 1.97523 A34 1.85987 0.00055 0.00000 0.00556 0.00548 1.86534 A35 1.94662 -0.00134 0.00000 0.00853 0.00802 1.95464 A36 1.89325 -0.00022 0.00000 -0.01696 -0.01615 1.87711 A37 1.95739 0.00150 0.00000 -0.00621 -0.00820 1.94920 A38 1.94090 -0.00063 0.00000 0.00097 0.00150 1.94240 A39 1.85860 -0.00036 0.00000 0.01128 0.01188 1.87049 A40 1.94151 -0.00030 0.00000 -0.00762 -0.00736 1.93416 A41 1.89567 -0.00067 0.00000 0.00503 0.00594 1.90161 A42 1.86486 0.00040 0.00000 -0.00222 -0.00253 1.86233 A43 1.84535 0.00004 0.00000 0.00282 0.00177 1.84712 A44 2.29715 -0.00028 0.00000 -0.00137 -0.00092 2.29623 A45 2.14050 0.00026 0.00000 -0.00112 -0.00067 2.13983 A46 1.84895 -0.00034 0.00000 0.00641 0.00673 1.85568 A47 2.29512 -0.00021 0.00000 -0.00419 -0.00437 2.29075 A48 2.13907 0.00055 0.00000 -0.00214 -0.00232 2.13675 A49 1.92666 0.00245 0.00000 0.00703 0.00664 1.93330 D1 -1.14264 0.00071 0.00000 0.02286 0.02400 -1.11865 D2 -2.95407 0.00011 0.00000 -0.01493 -0.01416 -2.96822 D3 0.60018 -0.00119 0.00000 0.00207 0.00213 0.60231 D4 1.75659 0.00046 0.00000 -0.00332 -0.00234 1.75425 D5 -0.05483 -0.00014 0.00000 -0.04111 -0.04049 -0.09533 D6 -2.78377 -0.00144 0.00000 -0.02411 -0.02421 -2.80798 D7 0.04529 -0.00057 0.00000 -0.01200 -0.01133 0.03396 D8 2.94583 -0.00047 0.00000 0.05059 0.05097 2.99680 D9 -2.85712 -0.00039 0.00000 0.01468 0.01553 -2.84159 D10 0.04343 -0.00029 0.00000 0.07727 0.07783 0.12125 D11 3.13052 0.00034 0.00000 -0.10062 -0.10047 3.03005 D12 0.88394 0.00040 0.00000 -0.08765 -0.08698 0.79696 D13 -1.04283 0.00143 0.00000 -0.07962 -0.07935 -1.12218 D14 -1.03353 0.00056 0.00000 -0.11405 -0.11356 -1.14709 D15 3.00307 0.00062 0.00000 -0.10109 -0.10006 2.90300 D16 1.07630 0.00164 0.00000 -0.09306 -0.09244 0.98386 D17 1.02138 0.00192 0.00000 -0.10869 -0.10798 0.91340 D18 -1.22520 0.00197 0.00000 -0.09573 -0.09448 -1.31969 D19 3.13122 0.00300 0.00000 -0.08769 -0.08686 3.04436 D20 -0.66729 0.00105 0.00000 0.04428 0.04390 -0.62339 D21 -2.85375 0.00079 0.00000 0.05835 0.05862 -2.79514 D22 1.40406 0.00085 0.00000 0.05399 0.05393 1.45799 D23 1.11819 0.00064 0.00000 0.06700 0.06593 1.18412 D24 -1.06827 0.00038 0.00000 0.08107 0.08065 -0.98763 D25 -3.09365 0.00044 0.00000 0.07670 0.07596 -3.01768 D26 2.87623 0.00015 0.00000 0.06924 0.06888 2.94511 D27 0.68977 -0.00012 0.00000 0.08331 0.08359 0.77336 D28 -1.33560 -0.00005 0.00000 0.07895 0.07891 -1.25670 D29 1.11609 0.00004 0.00000 -0.00281 -0.00324 1.11285 D30 -1.78386 0.00002 0.00000 -0.06593 -0.06600 -1.84987 D31 2.91685 0.00129 0.00000 -0.01859 -0.01868 2.89817 D32 0.01689 0.00128 0.00000 -0.08171 -0.08144 -0.06454 D33 -0.58674 0.00134 0.00000 -0.01692 -0.01660 -0.60334 D34 2.79649 0.00133 0.00000 -0.08005 -0.07936 2.71713 D35 -1.06971 -0.00154 0.00000 -0.09300 -0.09289 -1.16260 D36 2.97172 -0.00092 0.00000 -0.09176 -0.09116 2.88056 D37 0.87664 -0.00215 0.00000 -0.08470 -0.08424 0.79240 D38 3.10627 -0.00100 0.00000 -0.11866 -0.11880 2.98747 D39 0.86451 -0.00039 0.00000 -0.11741 -0.11707 0.74744 D40 -1.23057 -0.00161 0.00000 -0.11036 -0.11015 -1.34071 D41 1.05205 -0.00105 0.00000 -0.09631 -0.09622 0.95583 D42 -1.18971 -0.00043 0.00000 -0.09506 -0.09449 -1.28420 D43 2.99840 -0.00166 0.00000 -0.08801 -0.08756 2.91083 D44 2.62918 0.00055 0.00000 0.09367 0.09344 2.72263 D45 -1.63068 0.00016 0.00000 0.08846 0.08836 -1.54232 D46 0.44551 0.00057 0.00000 0.06918 0.06963 0.51514 D47 0.88736 -0.00059 0.00000 0.09394 0.09461 0.98197 D48 2.91068 -0.00099 0.00000 0.08874 0.08953 3.00020 D49 -1.29631 -0.00058 0.00000 0.06945 0.07079 -1.22552 D50 -0.86695 0.00030 0.00000 0.10584 0.10592 -0.76104 D51 1.15636 -0.00009 0.00000 0.10063 0.10083 1.25720 D52 -3.05063 0.00032 0.00000 0.08135 0.08210 -2.96852 D53 0.11112 -0.00090 0.00000 0.09011 0.09177 0.20289 D54 1.86046 -0.00134 0.00000 0.10714 0.10741 1.96787 D55 -1.68883 -0.00101 0.00000 0.02178 0.02253 -1.66631 D56 -1.69744 0.00016 0.00000 0.09085 0.09234 -1.60510 D57 0.05189 -0.00028 0.00000 0.10787 0.10798 0.15987 D58 2.78579 0.00005 0.00000 0.02252 0.02310 2.80889 D59 1.83361 -0.00032 0.00000 0.09484 0.09594 1.92955 D60 -2.70024 -0.00076 0.00000 0.11187 0.11158 -2.58866 D61 0.03365 -0.00043 0.00000 0.02651 0.02670 0.06035 D62 1.79175 0.00069 0.00000 -0.05919 -0.06073 1.73102 D63 -1.32888 -0.00023 0.00000 -0.07738 -0.07873 -1.40762 D64 -2.90473 0.00066 0.00000 -0.03765 -0.03732 -2.94205 D65 0.25782 -0.00026 0.00000 -0.05584 -0.05532 0.20249 D66 -0.12619 0.00095 0.00000 -0.04987 -0.04953 -0.17572 D67 3.03636 0.00002 0.00000 -0.06806 -0.06753 2.96883 D68 -1.85468 -0.00047 0.00000 -0.02655 -0.02532 -1.88000 D69 1.27717 -0.00002 0.00000 -0.01779 -0.01670 1.26046 D70 0.07121 -0.00019 0.00000 0.00655 0.00593 0.07714 D71 -3.08012 0.00026 0.00000 0.01531 0.01454 -3.06558 D72 2.83974 -0.00033 0.00000 -0.07049 -0.07001 2.76973 D73 -0.31159 0.00013 0.00000 -0.06172 -0.06140 -0.37299 D74 0.14606 0.00022 0.00000 -0.06833 -0.06822 0.07784 D75 2.33218 0.00031 0.00000 -0.07768 -0.07799 2.25419 D76 -1.90329 0.00021 0.00000 -0.08173 -0.08173 -1.98502 D77 -2.02932 -0.00029 0.00000 -0.08642 -0.08612 -2.11544 D78 0.15681 -0.00021 0.00000 -0.09577 -0.09590 0.06091 D79 2.20453 -0.00031 0.00000 -0.09982 -0.09964 2.10489 D80 2.21077 -0.00006 0.00000 -0.08771 -0.08744 2.12333 D81 -1.88629 0.00003 0.00000 -0.09706 -0.09721 -1.98350 D82 0.16143 -0.00007 0.00000 -0.10110 -0.10095 0.06047 D83 0.17404 -0.00067 0.00000 0.05658 0.05640 0.23044 D84 -2.98616 0.00014 0.00000 0.07272 0.07238 -2.91378 D85 -0.15473 0.00053 0.00000 -0.04080 -0.04018 -0.19492 D86 2.99552 0.00013 0.00000 -0.04856 -0.04783 2.94768 Item Value Threshold Converged? Maximum Force 0.022956 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.315643 0.001800 NO RMS Displacement 0.071380 0.001200 NO Predicted change in Energy=-6.200090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849396 -0.551961 1.526854 2 6 0 1.267030 -1.287227 0.404867 3 6 0 1.345307 1.435248 0.297703 4 6 0 0.908210 0.834089 1.482439 5 1 0 0.269903 -1.025281 2.294600 6 1 0 0.475508 1.423367 2.266503 7 6 0 -0.187399 -0.656685 -1.049752 8 1 0 0.332393 -1.186288 -1.811251 9 6 0 -0.299004 0.731070 -0.951700 10 1 0 -0.005476 1.450595 -1.680334 11 1 0 1.201648 2.486136 0.128987 12 1 0 1.064243 -2.342541 0.392441 13 6 0 2.418160 0.771041 -0.559854 14 1 0 2.343136 1.105680 -1.585791 15 1 0 3.373094 1.123255 -0.182530 16 6 0 2.414477 -0.788283 -0.450995 17 1 0 2.398510 -1.241847 -1.432017 18 1 0 3.333793 -1.110341 0.026499 19 6 0 -1.306294 -1.262015 -0.298557 20 6 0 -1.449433 1.020506 -0.061507 21 8 0 -1.902562 -0.213772 0.407946 22 8 0 -1.699303 -2.384290 -0.234470 23 8 0 -1.958332 2.049530 0.254165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404951 0.000000 3 C 2.388669 2.725707 0.000000 4 C 1.388008 2.406220 1.398586 0.000000 5 H 1.072045 2.152666 3.346385 2.127040 0.000000 6 H 2.142147 3.382235 2.152408 1.072024 2.457425 7 C 2.779353 2.151479 2.922500 3.136041 3.395538 8 H 3.436947 2.407263 3.513706 3.906646 4.109482 9 C 3.017983 2.892449 2.181888 2.719009 3.734553 10 H 3.876479 3.669197 2.395304 3.349333 4.691045 11 H 3.362759 3.784000 1.073997 2.155736 4.229431 12 H 2.130546 1.074693 3.789415 3.362056 2.446295 13 C 2.926722 2.547990 1.525644 2.540647 3.998711 14 H 3.829828 3.293437 2.156809 3.398059 4.888427 15 H 3.478130 3.254376 2.107103 2.988544 4.514663 16 C 2.533221 1.515942 2.578325 2.939234 3.491942 17 H 3.410368 2.157881 3.356785 3.876152 4.297156 18 H 2.955516 2.108544 3.241551 3.432787 3.812996 19 C 2.912611 2.667853 3.829065 3.531235 3.043830 20 C 3.206269 3.594761 2.848090 2.824358 3.562668 21 O 2.989917 3.346435 3.644184 3.186375 2.989584 22 O 3.599383 3.226675 4.913423 4.483845 3.481505 23 O 4.033711 4.643233 3.360546 3.347090 4.310785 6 7 8 9 10 6 H 0.000000 7 C 3.970341 0.000000 8 H 4.843434 1.063270 0.000000 9 C 3.381711 1.395684 2.194026 0.000000 10 H 3.976130 2.207116 2.661663 1.065262 0.000000 11 H 2.495142 3.632658 4.243445 2.549529 2.408970 12 H 4.247444 2.547280 2.593990 3.621083 4.452929 13 C 3.491091 3.011202 3.122107 2.745564 2.755227 14 H 4.292915 3.129996 3.057292 2.742865 2.375686 15 H 3.805763 4.073987 4.151215 3.772232 3.710162 16 C 4.004471 2.673122 2.518686 3.149939 3.518525 17 H 4.947762 2.678705 2.101367 3.376342 3.618018 18 H 4.427989 3.709839 3.520155 4.188661 4.541188 19 C 4.118935 1.477378 2.231429 2.326718 3.310542 20 C 3.047511 2.319985 3.332633 1.483140 2.211468 21 O 3.433609 2.294089 3.296308 2.304943 3.275663 22 O 5.048061 2.436218 2.837117 3.490089 4.434627 23 O 3.219497 3.487119 4.470333 2.438404 2.813300 11 12 13 14 15 11 H 0.000000 12 H 4.837811 0.000000 13 C 2.212680 3.526238 0.000000 14 H 2.479741 4.176026 1.081738 0.000000 15 H 2.582569 4.203942 1.085508 1.740765 0.000000 16 C 3.539654 2.224912 1.563123 2.209060 2.155225 17 H 4.215100 2.514049 2.193803 2.353209 2.846883 18 H 4.182248 2.608272 2.172969 2.914040 2.243700 19 C 4.530034 2.695267 4.251253 4.536660 5.253537 20 C 3.035225 4.223118 3.907538 4.088309 4.825139 21 O 4.123524 3.651552 4.535982 4.872565 5.474382 22 O 5.680552 2.834069 5.197643 5.508835 6.167235 23 O 3.192455 5.333420 4.631505 4.772726 5.428885 16 17 18 19 20 16 C 0.000000 17 H 1.080917 0.000000 18 H 1.084833 1.737618 0.000000 19 C 3.753904 3.874366 4.653931 0.000000 20 C 4.284065 4.669390 5.237127 2.299257 0.000000 21 O 4.438994 4.789742 5.326232 1.397675 1.396121 22 O 4.417840 4.419430 5.198375 1.190825 3.418331 23 O 5.260407 5.714756 6.167917 3.420085 1.190595 21 22 23 21 O 0.000000 22 O 2.272699 0.000000 23 O 2.269205 4.468178 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 0.734845 -0.418820 1.544891 2 6 0 1.082020 -1.316164 0.521108 3 6 0 1.409396 1.356164 0.095702 4 6 0 0.920410 0.941166 1.338567 5 1 0 0.115296 -0.743561 2.357284 6 1 0 0.544456 1.655705 2.043782 7 6 0 -0.310175 -0.731478 -1.011470 8 1 0 0.157998 -1.392288 -1.700446 9 6 0 -0.293990 0.662517 -1.078166 10 1 0 0.063412 1.261394 -1.883395 11 1 0 1.362475 2.388539 -0.196649 12 1 0 0.783338 -2.342678 0.630754 13 6 0 2.415852 0.500515 -0.667515 14 1 0 2.370627 0.717365 -1.726329 15 1 0 3.399489 0.806207 -0.324968 16 6 0 2.269377 -1.028243 -0.376313 17 1 0 2.210762 -1.590890 -1.297384 18 1 0 3.155855 -1.374248 0.144553 19 6 0 -1.478974 -1.139533 -0.205216 20 6 0 -1.412010 1.158496 -0.239274 21 8 0 -1.975825 0.034620 0.367496 22 8 0 -1.973126 -2.205904 -0.013563 23 8 0 -1.824075 2.259625 -0.051569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2339749 0.8986032 0.6749583 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 825.0372662126 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= 3.06D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999418 0.028126 0.003140 0.019058 Ang= 3.91 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) = -605.606585181 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0022 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 0.007089303 0.001356359 -0.011398308 2 6 -0.017860313 0.011325215 0.002530626 3 6 -0.019201875 -0.014683092 -0.008821253 4 6 0.010897209 -0.005594748 -0.006754132 5 1 0.003413109 -0.001684621 0.001035390 6 1 -0.003729185 -0.000053709 -0.002778525 7 6 0.007233635 0.005300139 0.013354951 8 1 -0.006992525 -0.001165674 -0.004138950 9 6 0.008728156 -0.000640232 0.005320183 10 1 -0.000962691 -0.001266906 -0.002991732 11 1 0.002732213 0.000860575 0.006022835 12 1 0.001787956 0.000107853 -0.000670520 13 6 0.003963103 0.001182962 0.007371857 14 1 -0.000937074 -0.000922667 0.000011228 15 1 0.000174913 0.001418970 -0.001182657 16 6 0.004433914 0.002474675 0.005850259 17 1 -0.000250700 -0.000995607 0.000910019 18 1 0.000898671 0.001325975 0.000011915 19 6 -0.000850804 0.004951847 -0.003672310 20 6 0.000584803 -0.003083632 -0.002405770 21 8 -0.001436617 0.000781390 -0.002049476 22 8 0.000480725 -0.002746097 0.002672233 23 8 -0.000195928 0.001751023 0.001772138 ------------------------------------------------------------------- Cartesian Forces: Max 0.019201875 RMS 0.005703807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016448088 RMS 0.002466893 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05990 0.00095 0.00507 0.01141 0.01377 Eigenvalues --- 0.01645 0.01771 0.01845 0.02197 0.02588 Eigenvalues --- 0.02893 0.03094 0.03156 0.03947 0.04350 Eigenvalues --- 0.04568 0.04620 0.04733 0.04814 0.04951 Eigenvalues --- 0.05299 0.05570 0.05606 0.06279 0.07666 Eigenvalues --- 0.07813 0.08226 0.08703 0.09135 0.09454 Eigenvalues --- 0.10238 0.11969 0.12714 0.12923 0.13334 Eigenvalues --- 0.17365 0.18145 0.21314 0.21807 0.23573 Eigenvalues --- 0.24917 0.25364 0.25872 0.27253 0.32617 Eigenvalues --- 0.33454 0.36714 0.37041 0.37768 0.37828 Eigenvalues --- 0.38006 0.38068 0.38213 0.38349 0.38447 Eigenvalues --- 0.40208 0.40273 0.42586 0.43231 0.46195 Eigenvalues --- 0.63547 1.03497 1.04939 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D6 D73 1 0.58092 0.56290 -0.14337 -0.13334 0.12731 D3 D33 D72 D46 D34 1 -0.12417 0.12364 0.12342 -0.12267 0.12252 RFO step: Lambda0=1.904722820D-03 Lambda=-6.40910778D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05466396 RMS(Int)= 0.00117700 Iteration 2 RMS(Cart)= 0.00142602 RMS(Int)= 0.00039339 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00039339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65497 -0.01645 0.00000 -0.05719 -0.05665 2.59832 R2 2.62296 -0.00897 0.00000 0.00874 0.00915 2.63210 R3 2.02587 -0.00036 0.00000 -0.00016 -0.00016 2.02571 R4 4.06571 -0.00325 0.00000 0.18774 0.18747 4.25317 R5 2.03088 -0.00044 0.00000 -0.00173 -0.00173 2.02915 R6 2.86471 0.00015 0.00000 0.00439 0.00364 2.86836 R7 2.64295 -0.01154 0.00000 -0.04592 -0.04605 2.59690 R8 4.12317 -0.00817 0.00000 0.05853 0.05888 4.18205 R9 2.02956 -0.00047 0.00000 0.00021 0.00021 2.02977 R10 2.88305 -0.00435 0.00000 -0.01468 -0.01426 2.86879 R11 2.02583 -0.00056 0.00000 -0.00012 -0.00012 2.02572 R12 2.00929 0.00013 0.00000 0.00186 0.00186 2.01115 R13 2.63746 -0.00590 0.00000 -0.04385 -0.04380 2.59366 R14 2.79184 -0.00054 0.00000 0.00055 0.00037 2.79221 R15 2.01305 0.00093 0.00000 0.00123 0.00123 2.01429 R16 2.80273 -0.00044 0.00000 -0.00011 0.00016 2.80289 R17 2.04419 -0.00023 0.00000 0.00047 0.00047 2.04466 R18 2.05131 0.00020 0.00000 -0.00065 -0.00065 2.05066 R19 2.95387 -0.00411 0.00000 -0.00533 -0.00575 2.94812 R20 2.04264 -0.00040 0.00000 0.00032 0.00032 2.04295 R21 2.05004 0.00037 0.00000 0.00038 0.00038 2.05042 R22 2.64122 -0.00147 0.00000 -0.00096 -0.00121 2.64001 R23 2.25033 0.00257 0.00000 0.00211 0.00211 2.25245 R24 2.63829 -0.00220 0.00000 -0.00765 -0.00763 2.63066 R25 2.24990 0.00207 0.00000 0.00223 0.00223 2.25213 A1 2.07653 0.00120 0.00000 -0.00213 -0.00174 2.07479 A2 2.09617 -0.00201 0.00000 -0.00248 -0.00262 2.09355 A3 2.07911 0.00079 0.00000 0.00617 0.00586 2.08498 A4 1.75748 -0.00137 0.00000 -0.03400 -0.03421 1.72327 A5 2.05674 0.00088 0.00000 0.01888 0.01837 2.07511 A6 2.09858 -0.00196 0.00000 -0.00472 -0.00447 2.09411 A7 1.72381 0.00000 0.00000 -0.01166 -0.01092 1.71289 A8 1.60432 0.00461 0.00000 0.01969 0.01915 1.62347 A9 2.04822 -0.00030 0.00000 -0.00344 -0.00342 2.04480 A10 1.68184 -0.00153 0.00000 0.01000 0.00945 1.69129 A11 2.10814 0.00017 0.00000 -0.02466 -0.02447 2.08367 A12 2.10457 -0.00160 0.00000 -0.00204 -0.00211 2.10246 A13 1.69616 -0.00031 0.00000 0.01214 0.01230 1.70846 A14 1.63842 0.00591 0.00000 0.01685 0.01715 1.65557 A15 2.01723 0.00008 0.00000 0.01349 0.01258 2.02981 A16 2.05961 0.00213 0.00000 0.01432 0.01359 2.07320 A17 2.10413 -0.00059 0.00000 -0.01187 -0.01217 2.09196 A18 2.10531 -0.00177 0.00000 -0.01120 -0.01153 2.09378 A19 1.57856 0.00214 0.00000 -0.00094 -0.00001 1.57854 A20 1.87336 -0.00082 0.00000 -0.00442 -0.00545 1.86791 A21 1.61894 0.00028 0.00000 -0.00680 -0.00701 1.61193 A22 2.19526 -0.00007 0.00000 0.01541 0.01542 2.21068 A23 2.12977 -0.00119 0.00000 -0.01611 -0.01620 2.11357 A24 1.88717 0.00048 0.00000 0.00420 0.00430 1.89147 A25 1.87640 -0.00042 0.00000 0.00434 0.00331 1.87971 A26 1.53681 0.00153 0.00000 0.00897 0.00888 1.54569 A27 1.74963 -0.00049 0.00000 -0.05226 -0.05110 1.69853 A28 2.21620 0.00011 0.00000 0.00214 0.00258 2.21878 A29 1.87364 -0.00003 0.00000 0.00988 0.00920 1.88284 A30 2.08571 -0.00048 0.00000 0.00438 0.00404 2.08974 A31 1.92799 0.00032 0.00000 0.00346 0.00315 1.93115 A32 1.85665 0.00099 0.00000 0.00362 0.00345 1.86011 A33 1.97523 -0.00230 0.00000 -0.00860 -0.00801 1.96722 A34 1.86534 -0.00051 0.00000 -0.00366 -0.00353 1.86182 A35 1.95464 0.00028 0.00000 -0.01057 -0.01092 1.94372 A36 1.87711 0.00139 0.00000 0.01727 0.01728 1.89439 A37 1.94920 -0.00102 0.00000 0.00801 0.00730 1.95649 A38 1.94240 -0.00029 0.00000 -0.00901 -0.00878 1.93362 A39 1.87049 0.00101 0.00000 -0.00165 -0.00145 1.86903 A40 1.93416 0.00028 0.00000 0.00146 0.00156 1.93572 A41 1.90161 0.00024 0.00000 -0.00095 -0.00061 1.90100 A42 1.86233 -0.00013 0.00000 0.00188 0.00175 1.86408 A43 1.84712 0.00025 0.00000 0.00225 0.00164 1.84876 A44 2.29623 0.00050 0.00000 0.00125 0.00155 2.29778 A45 2.13983 -0.00075 0.00000 -0.00351 -0.00322 2.13661 A46 1.85568 0.00070 0.00000 -0.00234 -0.00223 1.85346 A47 2.29075 -0.00006 0.00000 -0.00037 -0.00043 2.29032 A48 2.13675 -0.00064 0.00000 0.00270 0.00264 2.13938 A49 1.93330 -0.00130 0.00000 -0.00126 -0.00171 1.93159 D1 -1.11865 -0.00017 0.00000 -0.00058 0.00007 -1.11858 D2 -2.96822 0.00034 0.00000 0.02718 0.02776 -2.94047 D3 0.60231 0.00391 0.00000 0.00053 0.00063 0.60294 D4 1.75425 -0.00010 0.00000 0.00693 0.00733 1.76158 D5 -0.09533 0.00042 0.00000 0.03469 0.03502 -0.06031 D6 -2.80798 0.00399 0.00000 0.00804 0.00790 -2.80008 D7 0.03396 -0.00070 0.00000 -0.01381 -0.01362 0.02034 D8 2.99680 -0.00228 0.00000 -0.06968 -0.06970 2.92711 D9 -2.84159 -0.00034 0.00000 -0.01991 -0.01954 -2.86113 D10 0.12125 -0.00192 0.00000 -0.07578 -0.07562 0.04564 D11 3.03005 0.00094 0.00000 0.08259 0.08260 3.11266 D12 0.79696 0.00036 0.00000 0.06748 0.06739 0.86435 D13 -1.12218 -0.00010 0.00000 0.06612 0.06612 -1.05606 D14 -1.14709 0.00148 0.00000 0.08904 0.08934 -1.05775 D15 2.90300 0.00090 0.00000 0.07393 0.07413 2.97713 D16 0.98386 0.00043 0.00000 0.07258 0.07286 1.05672 D17 0.91340 0.00206 0.00000 0.08793 0.08812 1.00152 D18 -1.31969 0.00148 0.00000 0.07282 0.07290 -1.24678 D19 3.04436 0.00101 0.00000 0.07146 0.07164 3.11599 D20 -0.62339 -0.00279 0.00000 0.01274 0.01267 -0.61072 D21 -2.79514 -0.00218 0.00000 0.01160 0.01181 -2.78333 D22 1.45799 -0.00246 0.00000 0.01516 0.01524 1.47323 D23 1.18412 -0.00194 0.00000 -0.01593 -0.01655 1.16758 D24 -0.98763 -0.00133 0.00000 -0.01706 -0.01741 -1.00503 D25 -3.01768 -0.00161 0.00000 -0.01351 -0.01398 -3.03167 D26 2.94511 0.00048 0.00000 -0.01911 -0.01921 2.92590 D27 0.77336 0.00109 0.00000 -0.02024 -0.02007 0.75329 D28 -1.25670 0.00081 0.00000 -0.01669 -0.01665 -1.27334 D29 1.11285 0.00209 0.00000 0.03198 0.03196 1.14481 D30 -1.84987 0.00355 0.00000 0.08796 0.08816 -1.76171 D31 2.89817 0.00080 0.00000 0.04675 0.04625 2.94442 D32 -0.06454 0.00225 0.00000 0.10273 0.10245 0.03791 D33 -0.60334 -0.00362 0.00000 0.00640 0.00635 -0.59699 D34 2.71713 -0.00217 0.00000 0.06238 0.06255 2.77968 D35 -1.16260 0.00204 0.00000 0.05966 0.06032 -1.10228 D36 2.88056 0.00143 0.00000 0.05311 0.05346 2.93401 D37 0.79240 0.00167 0.00000 0.05030 0.05071 0.84311 D38 2.98747 0.00227 0.00000 0.08029 0.08075 3.06822 D39 0.74744 0.00166 0.00000 0.07375 0.07388 0.82132 D40 -1.34071 0.00190 0.00000 0.07093 0.07113 -1.26958 D41 0.95583 0.00121 0.00000 0.06196 0.06283 1.01866 D42 -1.28420 0.00060 0.00000 0.05541 0.05596 -1.22824 D43 2.91083 0.00083 0.00000 0.05260 0.05321 2.96404 D44 2.72263 0.00105 0.00000 -0.01494 -0.01493 2.70770 D45 -1.54232 0.00116 0.00000 -0.01551 -0.01557 -1.55790 D46 0.51514 0.00221 0.00000 0.00312 0.00327 0.51841 D47 0.98197 -0.00050 0.00000 -0.03663 -0.03616 0.94581 D48 3.00020 -0.00038 0.00000 -0.03720 -0.03681 2.96340 D49 -1.22552 0.00066 0.00000 -0.01857 -0.01796 -1.24348 D50 -0.76104 -0.00310 0.00000 -0.06065 -0.06085 -0.82189 D51 1.25720 -0.00299 0.00000 -0.06122 -0.06150 1.19570 D52 -2.96852 -0.00195 0.00000 -0.04259 -0.04265 -3.01118 D53 0.20289 -0.00067 0.00000 -0.07404 -0.07287 0.13002 D54 1.96787 0.00108 0.00000 -0.05744 -0.05696 1.91090 D55 -1.66631 0.00008 0.00000 -0.02098 -0.02038 -1.68669 D56 -1.60510 -0.00280 0.00000 -0.07682 -0.07599 -1.68109 D57 0.15987 -0.00106 0.00000 -0.06023 -0.06008 0.09979 D58 2.80889 -0.00205 0.00000 -0.02376 -0.02350 2.78539 D59 1.92955 -0.00050 0.00000 -0.08175 -0.08119 1.84836 D60 -2.58866 0.00125 0.00000 -0.06516 -0.06528 -2.65394 D61 0.06035 0.00025 0.00000 -0.02870 -0.02870 0.03165 D62 1.73102 -0.00073 0.00000 0.04326 0.04229 1.77331 D63 -1.40762 0.00011 0.00000 0.04841 0.04756 -1.36006 D64 -2.94205 0.00189 0.00000 0.03671 0.03686 -2.90519 D65 0.20249 0.00272 0.00000 0.04186 0.04214 0.24463 D66 -0.17572 -0.00003 0.00000 0.04974 0.04995 -0.12577 D67 2.96883 0.00081 0.00000 0.05489 0.05523 3.02405 D68 -1.88000 0.00026 0.00000 0.01093 0.01149 -1.86851 D69 1.26046 0.00013 0.00000 0.00485 0.00535 1.26581 D70 0.07714 -0.00041 0.00000 -0.00260 -0.00283 0.07431 D71 -3.06558 -0.00055 0.00000 -0.00868 -0.00898 -3.07456 D72 2.76973 -0.00113 0.00000 0.02971 0.02991 2.79965 D73 -0.37299 -0.00127 0.00000 0.02364 0.02377 -0.34922 D74 0.07784 -0.00031 0.00000 -0.01532 -0.01527 0.06257 D75 2.25419 -0.00124 0.00000 -0.02008 -0.02019 2.23401 D76 -1.98502 -0.00110 0.00000 -0.01751 -0.01751 -2.00253 D77 -2.11544 0.00087 0.00000 -0.00445 -0.00445 -2.11989 D78 0.06091 -0.00006 0.00000 -0.00921 -0.00936 0.05155 D79 2.10489 0.00009 0.00000 -0.00665 -0.00668 2.09821 D80 2.12333 0.00047 0.00000 -0.00469 -0.00454 2.11880 D81 -1.98350 -0.00046 0.00000 -0.00945 -0.00945 -1.99295 D82 0.06047 -0.00031 0.00000 -0.00688 -0.00677 0.05370 D83 0.23044 -0.00052 0.00000 -0.05349 -0.05365 0.17678 D84 -2.91378 -0.00126 0.00000 -0.05805 -0.05831 -2.97209 D85 -0.19492 0.00059 0.00000 0.03631 0.03660 -0.15832 D86 2.94768 0.00071 0.00000 0.04172 0.04208 2.98976 Item Value Threshold Converged? Maximum Force 0.016448 0.000450 NO RMS Force 0.002467 0.000300 NO Maximum Displacement 0.247258 0.001800 NO RMS Displacement 0.054727 0.001200 NO Predicted change in Energy=-2.931751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881340 -0.602877 1.504336 2 6 0 1.318785 -1.309685 0.409069 3 6 0 1.325962 1.407082 0.306729 4 6 0 0.896650 0.789071 1.456611 5 1 0 0.319313 -1.097955 2.271224 6 1 0 0.383119 1.354565 2.208678 7 6 0 -0.249019 -0.656534 -1.067737 8 1 0 0.219224 -1.231045 -1.831491 9 6 0 -0.320168 0.712409 -0.999128 10 1 0 0.004962 1.411245 -1.735396 11 1 0 1.172889 2.463520 0.187498 12 1 0 1.136162 -2.366985 0.367077 13 6 0 2.427497 0.787870 -0.534590 14 1 0 2.353601 1.117625 -1.562450 15 1 0 3.365487 1.175027 -0.150057 16 6 0 2.456480 -0.768932 -0.437786 17 1 0 2.448931 -1.216880 -1.421671 18 1 0 3.381998 -1.074607 0.038957 19 6 0 -1.342158 -1.221304 -0.249628 20 6 0 -1.441045 1.065335 -0.094123 21 8 0 -1.924611 -0.137756 0.412471 22 8 0 -1.725472 -2.340448 -0.103627 23 8 0 -1.902924 2.121245 0.209278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374972 0.000000 3 C 2.381573 2.718703 0.000000 4 C 1.392849 2.383342 1.374218 0.000000 5 H 1.071958 2.124005 3.338832 2.134896 0.000000 6 H 2.139135 3.348476 2.123469 1.071962 2.454147 7 C 2.810009 2.250683 2.937385 3.126445 3.415628 8 H 3.458430 2.497064 3.571634 3.918085 4.106093 9 C 3.072609 2.959400 2.213046 2.741746 3.792302 10 H 3.914152 3.705174 2.432145 3.372108 4.737922 11 H 3.349904 3.782520 1.074108 2.119136 4.213622 12 H 2.114325 1.073778 3.779319 3.347408 2.429703 13 C 2.912387 2.553325 1.518098 2.511648 3.984140 14 H 3.812198 3.293867 2.152593 3.368291 4.872800 15 H 3.474039 3.267324 2.102895 2.970775 4.506465 16 C 2.506089 1.517869 2.562697 2.906748 3.466190 17 H 3.375776 2.153474 3.336706 3.836395 4.264609 18 H 2.936521 2.109287 3.233847 3.414673 3.789934 19 C 2.898755 2.742683 3.786397 3.459062 3.021654 20 C 3.275893 3.675675 2.816700 2.818850 3.656987 21 O 3.046616 3.448630 3.600546 3.147817 3.067921 22 O 3.521387 3.254663 4.850115 4.370783 3.371179 23 O 4.104892 4.710690 3.308357 3.341877 4.421901 6 7 8 9 10 6 H 0.000000 7 C 3.896025 0.000000 8 H 4.799501 1.064253 0.000000 9 C 3.346191 1.372506 2.181923 0.000000 10 H 3.962566 2.187689 2.652704 1.065914 0.000000 11 H 2.436942 3.651325 4.316898 2.589148 2.483718 12 H 4.220012 2.627368 2.639097 3.670161 4.469343 13 C 3.467873 3.087764 3.261050 2.787679 2.774745 14 H 4.261496 3.188418 3.184996 2.762349 2.373232 15 H 3.806624 4.154685 4.302950 3.810379 3.723201 16 C 3.976411 2.780143 2.676056 3.196756 3.528017 17 H 4.905033 2.778164 2.267101 3.401266 3.602562 18 H 4.427397 3.818880 3.677797 4.239938 4.553258 19 C 3.956633 1.477572 2.222678 2.312025 3.309464 20 C 2.951969 2.309476 3.323898 1.483225 2.214580 21 O 3.283138 2.295159 3.290392 2.299920 3.276582 22 O 4.842110 2.438234 2.828096 3.478036 4.442102 23 O 3.132314 3.475949 4.461625 2.439299 2.815295 11 12 13 14 15 11 H 0.000000 12 H 4.833982 0.000000 13 C 2.214330 3.526140 0.000000 14 H 2.503565 4.165061 1.081987 0.000000 15 H 2.565472 4.217010 1.085164 1.738408 0.000000 16 C 3.533743 2.223695 1.560078 2.198761 2.165193 17 H 4.214625 2.499145 2.192350 2.340688 2.859773 18 H 4.173796 2.611836 2.169988 2.903099 2.257621 19 C 4.482685 2.799103 4.281154 4.566478 5.283392 20 C 2.977731 4.316888 3.903411 4.069159 4.808109 21 O 4.051143 3.786800 4.549127 4.876412 5.479505 22 O 5.618127 2.900209 5.217207 5.543037 6.186969 23 O 3.094875 5.422652 4.591707 4.718504 5.364756 16 17 18 19 20 16 C 0.000000 17 H 1.081085 0.000000 18 H 1.085037 1.739049 0.000000 19 C 3.830103 3.968131 4.735235 0.000000 20 C 4.321266 4.701362 5.278144 2.294052 0.000000 21 O 4.507248 4.863791 5.401602 1.397034 1.392086 22 O 4.479960 4.519434 5.263928 1.191943 3.417652 23 O 5.270315 5.722038 6.178420 3.420187 1.191776 21 22 23 21 O 0.000000 22 O 2.271093 0.000000 23 O 2.268224 4.476170 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 0.782343 -0.534900 1.498713 2 6 0 1.183061 -1.335189 0.454918 3 6 0 1.334277 1.364555 0.172316 4 6 0 0.871430 0.848025 1.358675 5 1 0 0.193945 -0.947446 2.294130 6 1 0 0.387664 1.488669 2.069061 7 6 0 -0.346144 -0.700018 -1.069439 8 1 0 0.091934 -1.348035 -1.791101 9 6 0 -0.344754 0.672297 -1.092282 10 1 0 0.017837 1.302406 -1.871810 11 1 0 1.237531 2.417308 -0.017573 12 1 0 0.944732 -2.381824 0.482409 13 6 0 2.402484 0.633409 -0.620766 14 1 0 2.347411 0.897409 -1.668605 15 1 0 3.359199 0.995272 -0.258368 16 6 0 2.348834 -0.912844 -0.420595 17 1 0 2.318761 -1.424306 -1.372565 18 1 0 3.256278 -1.234506 0.079788 19 6 0 -1.468661 -1.150561 -0.220800 20 6 0 -1.446459 1.143383 -0.218052 21 8 0 -1.993698 0.003908 0.365067 22 8 0 -1.910903 -2.235701 -0.002576 23 8 0 -1.852119 2.240058 0.012322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367004 0.8916986 0.6712860 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 824.2065704563 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= 2.95D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 -0.019968 -0.002426 -0.013849 Ang= -2.80 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) = -605.609609634 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0020 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 0.000400160 -0.004200947 -0.004054690 2 6 -0.001946315 0.001580182 0.002220504 3 6 -0.003412643 -0.001020845 -0.000522362 4 6 0.002727961 0.002143948 -0.000462208 5 1 0.000740258 -0.000097541 0.000612961 6 1 -0.001179467 -0.000171861 -0.000587342 7 6 0.000864423 0.001534941 0.002071796 8 1 -0.001344364 -0.000589798 -0.000586333 9 6 0.000512244 -0.000019217 -0.001466302 10 1 0.001408444 -0.000640303 0.000017283 11 1 0.000790508 0.000195643 0.001327741 12 1 0.000775382 -0.000188658 -0.000502080 13 6 0.000822301 0.000730444 0.000802278 14 1 -0.000500807 -0.000311215 -0.000120825 15 1 0.000075730 0.000160855 -0.000355331 16 6 -0.000853566 0.000457043 0.000518552 17 1 0.000073555 -0.000360734 0.000023179 18 1 -0.000184085 0.000190080 0.000271731 19 6 0.000643838 0.000584140 0.000924285 20 6 -0.000400809 0.000071490 0.000078436 21 8 -0.001048682 0.000028515 -0.000641040 22 8 0.000633645 0.000092782 0.000404200 23 8 0.000402290 -0.000168946 0.000025566 ------------------------------------------------------------------- Cartesian Forces: Max 0.004200947 RMS 0.001199700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004084685 RMS 0.000500481 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 19 20 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05883 0.00158 0.00439 0.01120 0.01407 Eigenvalues --- 0.01646 0.01784 0.01799 0.02201 0.02589 Eigenvalues --- 0.02887 0.03081 0.03168 0.03958 0.04387 Eigenvalues --- 0.04577 0.04626 0.04718 0.04813 0.04951 Eigenvalues --- 0.05316 0.05583 0.05615 0.06269 0.07726 Eigenvalues --- 0.07840 0.08235 0.08731 0.09139 0.09453 Eigenvalues --- 0.10270 0.11974 0.12640 0.12856 0.13323 Eigenvalues --- 0.17379 0.18133 0.21320 0.21816 0.23637 Eigenvalues --- 0.24941 0.25394 0.25943 0.27257 0.32637 Eigenvalues --- 0.33525 0.36714 0.37042 0.37796 0.37829 Eigenvalues --- 0.38033 0.38069 0.38214 0.38350 0.38447 Eigenvalues --- 0.40211 0.40274 0.42580 0.43292 0.46281 Eigenvalues --- 0.63599 1.03503 1.04941 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D6 D73 1 0.58616 0.54929 -0.14977 -0.13353 0.13142 D72 D3 D33 D58 D46 1 0.12823 -0.12723 0.12420 0.12351 -0.12257 RFO step: Lambda0=4.533122549D-06 Lambda=-1.31994182D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04932664 RMS(Int)= 0.00094122 Iteration 2 RMS(Cart)= 0.00131572 RMS(Int)= 0.00032668 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00032668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59832 -0.00408 0.00000 -0.01913 -0.01919 2.57913 R2 2.63210 0.00201 0.00000 0.01084 0.01074 2.64284 R3 2.02571 0.00010 0.00000 0.00084 0.00084 2.02654 R4 4.25317 -0.00071 0.00000 -0.03252 -0.03254 4.22064 R5 2.02915 0.00007 0.00000 0.00046 0.00046 2.02961 R6 2.86836 -0.00078 0.00000 -0.00313 -0.00299 2.86537 R7 2.59690 -0.00155 0.00000 -0.00989 -0.00993 2.58697 R8 4.18205 -0.00098 0.00000 0.02680 0.02672 4.20877 R9 2.02977 -0.00007 0.00000 -0.00030 -0.00030 2.02947 R10 2.86879 -0.00040 0.00000 0.00133 0.00139 2.87018 R11 2.02572 0.00006 0.00000 0.00062 0.00062 2.02634 R12 2.01115 0.00015 0.00000 0.00148 0.00148 2.01263 R13 2.59366 -0.00097 0.00000 -0.00802 -0.00820 2.58546 R14 2.79221 -0.00018 0.00000 0.00379 0.00374 2.79594 R15 2.01429 0.00000 0.00000 -0.00186 -0.00186 2.01243 R16 2.80289 0.00030 0.00000 -0.00119 -0.00115 2.80173 R17 2.04466 0.00005 0.00000 -0.00012 -0.00012 2.04454 R18 2.05066 0.00000 0.00000 -0.00059 -0.00059 2.05007 R19 2.94812 0.00003 0.00000 -0.00080 -0.00054 2.94758 R20 2.04295 0.00013 0.00000 0.00126 0.00126 2.04421 R21 2.05042 -0.00009 0.00000 -0.00013 -0.00013 2.05029 R22 2.64001 -0.00012 0.00000 -0.00457 -0.00458 2.63543 R23 2.25245 -0.00024 0.00000 -0.00056 -0.00056 2.25189 R24 2.63066 -0.00009 0.00000 0.00215 0.00221 2.63287 R25 2.25213 -0.00030 0.00000 -0.00059 -0.00059 2.25154 A1 2.07479 0.00032 0.00000 0.00322 0.00315 2.07794 A2 2.09355 -0.00007 0.00000 0.00432 0.00429 2.09784 A3 2.08498 -0.00018 0.00000 -0.00302 -0.00315 2.08183 A4 1.72327 -0.00003 0.00000 -0.00952 -0.00963 1.71364 A5 2.07511 0.00008 0.00000 0.00748 0.00734 2.08245 A6 2.09411 -0.00004 0.00000 -0.00366 -0.00355 2.09056 A7 1.71289 0.00037 0.00000 0.00561 0.00618 1.71907 A8 1.62347 -0.00020 0.00000 0.01141 0.01089 1.63435 A9 2.04480 -0.00010 0.00000 -0.00683 -0.00678 2.03801 A10 1.69129 0.00007 0.00000 0.01501 0.01463 1.70592 A11 2.08367 0.00019 0.00000 0.00268 0.00234 2.08601 A12 2.10246 -0.00039 0.00000 -0.00537 -0.00517 2.09729 A13 1.70846 0.00035 0.00000 0.01282 0.01332 1.72178 A14 1.65557 0.00000 0.00000 -0.02015 -0.02055 1.63502 A15 2.02981 0.00004 0.00000 -0.00049 -0.00031 2.02951 A16 2.07320 -0.00008 0.00000 0.00268 0.00261 2.07581 A17 2.09196 -0.00006 0.00000 -0.00790 -0.00802 2.08393 A18 2.09378 0.00005 0.00000 0.00115 0.00110 2.09488 A19 1.57854 -0.00003 0.00000 -0.01771 -0.01726 1.56129 A20 1.86791 0.00043 0.00000 0.01759 0.01619 1.88409 A21 1.61193 -0.00047 0.00000 0.01194 0.01270 1.62464 A22 2.21068 -0.00006 0.00000 0.00476 0.00482 2.21551 A23 2.11357 -0.00010 0.00000 -0.00802 -0.00801 2.10556 A24 1.89147 0.00017 0.00000 -0.00076 -0.00084 1.89063 A25 1.87971 -0.00007 0.00000 -0.00401 -0.00545 1.87425 A26 1.54569 0.00010 0.00000 0.00247 0.00334 1.54903 A27 1.69853 -0.00022 0.00000 -0.03608 -0.03557 1.66296 A28 2.21878 -0.00003 0.00000 -0.00265 -0.00298 2.21580 A29 1.88284 -0.00013 0.00000 0.00278 0.00273 1.88557 A30 2.08974 0.00025 0.00000 0.01615 0.01590 2.10565 A31 1.93115 -0.00005 0.00000 -0.00259 -0.00256 1.92859 A32 1.86011 0.00029 0.00000 0.00728 0.00735 1.86745 A33 1.96722 -0.00034 0.00000 -0.00313 -0.00335 1.96387 A34 1.86182 -0.00001 0.00000 0.00167 0.00164 1.86345 A35 1.94372 0.00004 0.00000 -0.00456 -0.00467 1.93905 A36 1.89439 0.00010 0.00000 0.00230 0.00252 1.89691 A37 1.95649 0.00043 0.00000 0.00804 0.00788 1.96437 A38 1.93362 -0.00023 0.00000 -0.00089 -0.00087 1.93274 A39 1.86903 -0.00024 0.00000 -0.00760 -0.00757 1.86147 A40 1.93572 0.00002 0.00000 0.00437 0.00422 1.93994 A41 1.90100 -0.00012 0.00000 -0.00490 -0.00466 1.89634 A42 1.86408 0.00011 0.00000 0.00003 0.00001 1.86409 A43 1.84876 0.00028 0.00000 0.00397 0.00370 1.85245 A44 2.29778 -0.00032 0.00000 -0.00583 -0.00569 2.29209 A45 2.13661 0.00004 0.00000 0.00187 0.00201 2.13862 A46 1.85346 0.00022 0.00000 0.00070 0.00057 1.85402 A47 2.29032 -0.00031 0.00000 -0.00052 -0.00046 2.28986 A48 2.13938 0.00008 0.00000 -0.00022 -0.00016 2.13922 A49 1.93159 -0.00046 0.00000 -0.00067 -0.00077 1.93081 D1 -1.11858 0.00027 0.00000 -0.00944 -0.00868 -1.12726 D2 -2.94047 -0.00017 0.00000 -0.01251 -0.01227 -2.95274 D3 0.60294 0.00001 0.00000 -0.00264 -0.00252 0.60041 D4 1.76158 0.00053 0.00000 0.00953 0.01004 1.77162 D5 -0.06031 0.00008 0.00000 0.00645 0.00645 -0.05386 D6 -2.80008 0.00026 0.00000 0.01633 0.01619 -2.78389 D7 0.02034 0.00005 0.00000 -0.00558 -0.00560 0.01474 D8 2.92711 -0.00038 0.00000 -0.02480 -0.02508 2.90203 D9 -2.86113 -0.00022 0.00000 -0.02557 -0.02526 -2.88639 D10 0.04564 -0.00065 0.00000 -0.04479 -0.04474 0.00089 D11 3.11266 0.00041 0.00000 0.07563 0.07569 -3.09483 D12 0.86435 0.00038 0.00000 0.07307 0.07337 0.93772 D13 -1.05606 0.00029 0.00000 0.06707 0.06708 -0.98898 D14 -1.05775 0.00059 0.00000 0.08247 0.08247 -0.97527 D15 2.97713 0.00056 0.00000 0.07990 0.08015 3.05728 D16 1.05672 0.00047 0.00000 0.07391 0.07385 1.13058 D17 1.00152 0.00050 0.00000 0.07844 0.07857 1.08009 D18 -1.24678 0.00046 0.00000 0.07588 0.07624 -1.17054 D19 3.11599 0.00038 0.00000 0.06988 0.06995 -3.09724 D20 -0.61072 -0.00004 0.00000 0.01362 0.01354 -0.59718 D21 -2.78333 -0.00022 0.00000 0.00264 0.00278 -2.78054 D22 1.47323 -0.00009 0.00000 0.00743 0.00754 1.48077 D23 1.16758 -0.00020 0.00000 0.00872 0.00819 1.17577 D24 -1.00503 -0.00038 0.00000 -0.00227 -0.00257 -1.00760 D25 -3.03167 -0.00025 0.00000 0.00252 0.00219 -3.02948 D26 2.92590 0.00009 0.00000 0.02013 0.01989 2.94579 D27 0.75329 -0.00008 0.00000 0.00914 0.00913 0.76242 D28 -1.27334 0.00004 0.00000 0.01393 0.01389 -1.25946 D29 1.14481 -0.00019 0.00000 -0.01554 -0.01638 1.12842 D30 -1.76171 0.00025 0.00000 0.00495 0.00448 -1.75723 D31 2.94442 0.00031 0.00000 0.00932 0.00894 2.95336 D32 0.03791 0.00076 0.00000 0.02981 0.02980 0.06771 D33 -0.59699 -0.00015 0.00000 0.00021 0.00007 -0.59692 D34 2.77968 0.00030 0.00000 0.02070 0.02093 2.80061 D35 -1.10228 0.00080 0.00000 0.08408 0.08374 -1.01853 D36 2.93401 0.00081 0.00000 0.08687 0.08686 3.02088 D37 0.84311 0.00055 0.00000 0.07184 0.07179 0.91490 D38 3.06822 0.00051 0.00000 0.07491 0.07450 -3.14046 D39 0.82132 0.00052 0.00000 0.07769 0.07762 0.89894 D40 -1.26958 0.00026 0.00000 0.06267 0.06255 -1.20703 D41 1.01866 0.00041 0.00000 0.07729 0.07685 1.09551 D42 -1.22824 0.00042 0.00000 0.08008 0.07997 -1.14827 D43 2.96404 0.00016 0.00000 0.06506 0.06490 3.02894 D44 2.70770 -0.00016 0.00000 0.00002 -0.00017 2.70753 D45 -1.55790 -0.00003 0.00000 0.00474 0.00459 -1.55331 D46 0.51841 0.00008 0.00000 0.01046 0.01049 0.52890 D47 0.94581 -0.00016 0.00000 -0.00417 -0.00381 0.94200 D48 2.96340 -0.00004 0.00000 0.00055 0.00094 2.96434 D49 -1.24348 0.00007 0.00000 0.00627 0.00685 -1.23664 D50 -0.82189 -0.00056 0.00000 -0.00808 -0.00813 -0.83002 D51 1.19570 -0.00044 0.00000 -0.00336 -0.00337 1.19233 D52 -3.01118 -0.00033 0.00000 0.00236 0.00253 -3.00865 D53 0.13002 -0.00031 0.00000 -0.08379 -0.08405 0.04597 D54 1.91090 -0.00025 0.00000 -0.08514 -0.08558 1.82532 D55 -1.68669 0.00002 0.00000 -0.04258 -0.04294 -1.72963 D56 -1.68109 -0.00060 0.00000 -0.07719 -0.07693 -1.75802 D57 0.09979 -0.00054 0.00000 -0.07854 -0.07846 0.02133 D58 2.78539 -0.00026 0.00000 -0.03598 -0.03582 2.74957 D59 1.84836 -0.00061 0.00000 -0.06407 -0.06392 1.78444 D60 -2.65394 -0.00055 0.00000 -0.06542 -0.06546 -2.71940 D61 0.03165 -0.00027 0.00000 -0.02286 -0.02281 0.00884 D62 1.77331 0.00073 0.00000 0.05767 0.05673 1.83004 D63 -1.36006 0.00052 0.00000 0.05599 0.05517 -1.30488 D64 -2.90519 0.00040 0.00000 0.04369 0.04370 -2.86149 D65 0.24463 0.00019 0.00000 0.04202 0.04214 0.28677 D66 -0.12577 0.00041 0.00000 0.03469 0.03492 -0.09085 D67 3.02405 0.00021 0.00000 0.03302 0.03336 3.05741 D68 -1.86851 0.00022 0.00000 0.02024 0.02118 -1.84734 D69 1.26581 0.00006 0.00000 0.01453 0.01526 1.28107 D70 0.07431 0.00002 0.00000 0.00232 0.00213 0.07644 D71 -3.07456 -0.00014 0.00000 -0.00339 -0.00378 -3.07834 D72 2.79965 0.00019 0.00000 0.03572 0.03605 2.83570 D73 -0.34922 0.00003 0.00000 0.03001 0.03013 -0.31908 D74 0.06257 -0.00020 0.00000 -0.01660 -0.01663 0.04593 D75 2.23401 -0.00017 0.00000 -0.00852 -0.00864 2.22537 D76 -2.00253 -0.00010 0.00000 -0.00891 -0.00901 -2.01154 D77 -2.11989 0.00008 0.00000 -0.00716 -0.00706 -2.12695 D78 0.05155 0.00012 0.00000 0.00092 0.00093 0.05248 D79 2.09821 0.00019 0.00000 0.00053 0.00056 2.09876 D80 2.11880 0.00001 0.00000 -0.00797 -0.00790 2.11090 D81 -1.99295 0.00005 0.00000 0.00012 0.00009 -1.99285 D82 0.05370 0.00012 0.00000 -0.00027 -0.00028 0.05343 D83 0.17678 -0.00047 0.00000 -0.03398 -0.03430 0.14248 D84 -2.97209 -0.00029 0.00000 -0.03255 -0.03296 -3.00505 D85 -0.15832 0.00032 0.00000 0.02062 0.02097 -0.13735 D86 2.98976 0.00046 0.00000 0.02573 0.02625 3.01602 Item Value Threshold Converged? Maximum Force 0.004085 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.256718 0.001800 NO RMS Displacement 0.049293 0.001200 NO Predicted change in Energy=-7.720805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890841 -0.647213 1.483480 2 6 0 1.331333 -1.323107 0.382634 3 6 0 1.302037 1.400091 0.333694 4 6 0 0.883315 0.751164 1.464016 5 1 0 0.353671 -1.163916 2.254524 6 1 0 0.341863 1.285231 2.219934 7 6 0 -0.259810 -0.676607 -1.045183 8 1 0 0.175624 -1.295359 -1.794749 9 6 0 -0.307055 0.690690 -1.033027 10 1 0 0.068088 1.350936 -1.779634 11 1 0 1.139362 2.457471 0.239610 12 1 0 1.178181 -2.384365 0.320976 13 6 0 2.416541 0.812986 -0.514857 14 1 0 2.339837 1.162764 -1.535804 15 1 0 3.351239 1.198270 -0.121410 16 6 0 2.454306 -0.745255 -0.456504 17 1 0 2.449400 -1.173278 -1.449959 18 1 0 3.382991 -1.052520 0.012844 19 6 0 -1.350400 -1.187412 -0.185673 20 6 0 -1.425992 1.103501 -0.152283 21 8 0 -1.935644 -0.067553 0.404531 22 8 0 -1.726569 -2.296936 0.032223 23 8 0 -1.866157 2.180401 0.104861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364818 0.000000 3 C 2.383809 2.723796 0.000000 4 C 1.398533 2.381745 1.368964 0.000000 5 H 1.072400 2.117814 3.341125 2.138448 0.000000 6 H 2.139646 3.340382 2.119676 1.072291 2.449420 7 C 2.778309 2.233464 2.941655 3.105051 3.391444 8 H 3.417370 2.465245 3.614488 3.912625 4.055316 9 C 3.091561 2.956990 2.227184 2.766922 3.831985 10 H 3.913750 3.663564 2.447692 3.397880 4.762402 11 H 3.353810 3.788150 1.073949 2.115706 4.218013 12 H 2.109899 1.074023 3.786503 3.350378 2.430621 13 C 2.907455 2.558527 1.518831 2.504105 3.979076 14 H 3.806795 3.298036 2.151366 3.360029 4.870820 15 H 3.469156 3.269775 2.108811 2.967176 4.495598 16 C 2.493506 1.516289 2.560204 2.897530 3.455085 17 H 3.363171 2.151957 3.334679 3.827186 4.256214 18 H 2.921961 2.102204 3.232432 3.406987 3.770188 19 C 2.846234 2.744646 3.741702 3.386596 2.976402 20 C 3.332933 3.711793 2.786805 2.840680 3.755144 21 O 3.080447 3.500005 3.555499 3.120790 3.140931 22 O 3.417392 3.228296 4.788668 4.260568 3.248039 23 O 4.182946 4.751387 3.270887 3.383728 4.553367 6 7 8 9 10 6 H 0.000000 7 C 3.856398 0.000000 8 H 4.775433 1.065038 0.000000 9 C 3.369915 1.368167 2.181190 0.000000 10 H 4.009465 2.181253 2.648522 1.064932 0.000000 11 H 2.435535 3.664808 4.376201 2.614047 2.539566 12 H 4.215614 2.617374 2.582121 3.673583 4.426889 13 C 3.465022 3.108534 3.332409 2.775145 2.721081 14 H 4.255874 3.222136 3.285306 2.735265 2.292533 15 H 3.813896 4.172313 4.370673 3.804181 3.681317 16 C 3.968451 2.778071 2.699242 3.165348 3.440745 17 H 4.894292 2.783944 2.303007 3.353543 3.485827 18 H 4.425470 3.811920 3.689657 4.212964 4.469694 19 C 3.842481 1.479550 2.220254 2.309512 3.316027 20 C 2.964077 2.307821 3.319247 1.482614 2.223009 21 O 3.211347 2.298051 3.286608 2.300828 3.285975 22 O 4.679360 2.436730 2.821227 3.475009 4.450909 23 O 3.185940 3.473535 4.456265 2.438202 2.825002 11 12 13 14 15 11 H 0.000000 12 H 4.842675 0.000000 13 C 2.214663 3.529194 0.000000 14 H 2.503897 4.168837 1.081925 0.000000 15 H 2.570666 4.213450 1.084853 1.739168 0.000000 16 C 3.531445 2.218029 1.559791 2.195115 2.166580 17 H 4.213452 2.493781 2.195619 2.340185 2.864017 18 H 4.171970 2.594214 2.166243 2.897234 2.255014 19 C 4.434518 2.843081 4.277826 4.578650 5.272668 20 C 2.927090 4.378459 3.870519 4.012370 4.778271 21 O 3.982287 3.882075 4.534549 4.853692 5.461690 22 O 5.555264 2.920375 5.209248 5.564521 6.166377 23 O 3.021270 5.491065 4.538213 4.627932 5.313850 16 17 18 19 20 16 C 0.000000 17 H 1.081749 0.000000 18 H 1.084968 1.739531 0.000000 19 C 3.839875 4.004635 4.739473 0.000000 20 C 4.308963 4.678285 5.272762 2.292403 0.000000 21 O 4.524635 4.887778 5.423234 1.394609 1.393253 22 O 4.486232 4.571454 5.258950 1.191648 3.418678 23 O 5.247951 5.682311 6.165534 3.419441 1.191462 21 22 23 21 O 0.000000 22 O 2.269906 0.000000 23 O 2.268905 4.480101 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 0.802793 -0.649331 1.448787 2 6 0 1.231123 -1.349563 0.358404 3 6 0 1.269542 1.372706 0.275733 4 6 0 0.830012 0.748454 1.412036 5 1 0 0.249673 -1.142953 2.223666 6 1 0 0.298721 1.305117 2.158806 7 6 0 -0.337357 -0.681735 -1.084592 8 1 0 0.085824 -1.320349 -1.824454 9 6 0 -0.350750 0.686358 -1.089524 10 1 0 0.043847 1.327779 -1.842485 11 1 0 1.133531 2.432533 0.167863 12 1 0 1.051980 -2.407394 0.309140 13 6 0 2.372788 0.747701 -0.560369 14 1 0 2.309165 1.086533 -1.585896 15 1 0 3.315050 1.114620 -0.167407 16 6 0 2.371668 -0.810150 -0.482621 17 1 0 2.360425 -1.250254 -1.470732 18 1 0 3.290428 -1.134422 -0.005247 19 6 0 -1.443956 -1.154674 -0.223874 20 6 0 -1.462886 1.137646 -0.219102 21 8 0 -2.003795 -0.013424 0.349767 22 8 0 -1.848443 -2.251757 0.005960 23 8 0 -1.877325 2.228220 0.022706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368070 0.8980357 0.6740719 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 825.2808384405 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= 2.89D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 -0.019034 0.000648 -0.010307 Ang= -2.48 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) = -605.610240035 A.U. after 14 cycles NFock= 14 Conv=0.49D-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 -0.001446256 0.002656499 0.004708349 2 6 0.002490935 -0.001646654 -0.002533688 3 6 0.002010149 -0.000240697 -0.000564027 4 6 -0.000722125 -0.000874067 0.000908232 5 1 -0.000243920 0.000028890 -0.000294741 6 1 0.000017668 0.000008446 -0.000054463 7 6 -0.000792864 -0.000859807 -0.000613628 8 1 -0.000429666 -0.000065208 0.000003693 9 6 -0.000842438 -0.000221558 -0.000023371 10 1 -0.000086779 0.000244257 0.000093878 11 1 -0.000557330 -0.000008326 0.000447339 12 1 -0.000116547 0.000106361 -0.000187993 13 6 -0.000317702 0.000148332 -0.000508733 14 1 0.000295280 -0.000023869 0.000043559 15 1 -0.000119234 0.000200629 0.000044711 16 6 0.000893646 -0.000124744 -0.000400472 17 1 0.000053096 0.000276872 0.000016254 18 1 0.000149774 -0.000179594 -0.000188620 19 6 -0.000849835 -0.000183977 -0.000770101 20 6 0.000552799 0.000771692 -0.000292338 21 8 0.000592910 0.000064999 -0.000106600 22 8 -0.000086916 -0.000257200 0.000331078 23 8 -0.000444647 0.000178726 -0.000058318 ------------------------------------------------------------------- Cartesian Forces: Max 0.004708349 RMS 0.000943797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004492727 RMS 0.000472190 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 15 16 19 20 22 23 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05795 0.00066 0.00415 0.01158 0.01363 Eigenvalues --- 0.01632 0.01763 0.01931 0.02188 0.02582 Eigenvalues --- 0.02898 0.03051 0.03187 0.03967 0.04416 Eigenvalues --- 0.04521 0.04615 0.04714 0.04815 0.04946 Eigenvalues --- 0.05327 0.05585 0.05605 0.06266 0.07744 Eigenvalues --- 0.07878 0.08250 0.08853 0.09156 0.09452 Eigenvalues --- 0.10277 0.11977 0.12601 0.12878 0.13322 Eigenvalues --- 0.17382 0.18131 0.21328 0.21826 0.23657 Eigenvalues --- 0.24960 0.25422 0.25989 0.27259 0.32628 Eigenvalues --- 0.33568 0.36714 0.37042 0.37808 0.37831 Eigenvalues --- 0.38049 0.38070 0.38215 0.38352 0.38448 Eigenvalues --- 0.40221 0.40277 0.42599 0.43449 0.46348 Eigenvalues --- 0.63591 1.03506 1.04941 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D3 D6 1 0.58878 0.55068 -0.15071 -0.13178 -0.13075 D20 D33 D72 D34 D73 1 0.12957 0.12190 0.12109 0.12059 0.12020 RFO step: Lambda0=1.289383252D-05 Lambda=-3.79515140D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04380626 RMS(Int)= 0.00081674 Iteration 2 RMS(Cart)= 0.00114514 RMS(Int)= 0.00021622 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00021622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57913 0.00449 0.00000 0.01841 0.01849 2.59763 R2 2.64284 -0.00110 0.00000 -0.00517 -0.00497 2.63788 R3 2.02654 -0.00010 0.00000 -0.00083 -0.00083 2.02571 R4 4.22064 0.00151 0.00000 -0.02139 -0.02145 4.19918 R5 2.02961 -0.00008 0.00000 0.00046 0.00046 2.03007 R6 2.86537 0.00092 0.00000 0.00551 0.00555 2.87092 R7 2.58697 0.00121 0.00000 0.00477 0.00488 2.59184 R8 4.20877 0.00109 0.00000 0.00004 -0.00002 4.20875 R9 2.02947 0.00004 0.00000 0.00028 0.00028 2.02975 R10 2.87018 0.00033 0.00000 -0.00497 -0.00501 2.86517 R11 2.02634 -0.00004 0.00000 -0.00024 -0.00024 2.02609 R12 2.01263 -0.00014 0.00000 0.00002 0.00002 2.01265 R13 2.58546 0.00081 0.00000 0.00592 0.00566 2.59112 R14 2.79594 0.00022 0.00000 0.00382 0.00382 2.79976 R15 2.01243 0.00006 0.00000 0.00080 0.00080 2.01323 R16 2.80173 -0.00037 0.00000 -0.00560 -0.00562 2.79611 R17 2.04454 -0.00007 0.00000 -0.00083 -0.00083 2.04371 R18 2.05007 -0.00002 0.00000 0.00022 0.00022 2.05030 R19 2.94758 0.00017 0.00000 0.00272 0.00273 2.95031 R20 2.04421 -0.00012 0.00000 -0.00036 -0.00036 2.04385 R21 2.05029 0.00010 0.00000 0.00012 0.00012 2.05041 R22 2.63543 0.00017 0.00000 -0.00164 -0.00158 2.63385 R23 2.25189 0.00033 0.00000 0.00027 0.00027 2.25216 R24 2.63287 0.00011 0.00000 0.00195 0.00198 2.63485 R25 2.25154 0.00031 0.00000 0.00066 0.00066 2.25220 A1 2.07794 -0.00070 0.00000 -0.00782 -0.00807 2.06987 A2 2.09784 0.00024 0.00000 -0.00246 -0.00235 2.09550 A3 2.08183 0.00041 0.00000 0.00819 0.00827 2.09009 A4 1.71364 -0.00007 0.00000 -0.00055 -0.00075 1.71289 A5 2.08245 -0.00009 0.00000 -0.00625 -0.00619 2.07626 A6 2.09056 0.00011 0.00000 0.01117 0.01102 2.10159 A7 1.71907 -0.00029 0.00000 0.00492 0.00517 1.72424 A8 1.63435 0.00032 0.00000 0.00506 0.00484 1.63919 A9 2.03801 0.00000 0.00000 -0.00856 -0.00844 2.02957 A10 1.70592 0.00019 0.00000 0.00720 0.00718 1.71309 A11 2.08601 -0.00061 0.00000 -0.01492 -0.01481 2.07119 A12 2.09729 0.00059 0.00000 0.00085 0.00049 2.09778 A13 1.72178 -0.00020 0.00000 -0.00477 -0.00460 1.71718 A14 1.63502 0.00002 0.00000 0.00911 0.00886 1.64389 A15 2.02951 0.00002 0.00000 0.00972 0.00991 2.03942 A16 2.07581 0.00011 0.00000 -0.00258 -0.00279 2.07302 A17 2.08393 0.00000 0.00000 0.00281 0.00291 2.08684 A18 2.09488 -0.00009 0.00000 0.00106 0.00115 2.09603 A19 1.56129 0.00007 0.00000 -0.00068 -0.00034 1.56095 A20 1.88409 -0.00046 0.00000 -0.00993 -0.01073 1.87336 A21 1.62464 0.00058 0.00000 0.03397 0.03436 1.65899 A22 2.21551 0.00008 0.00000 -0.00116 -0.00120 2.21431 A23 2.10556 -0.00002 0.00000 -0.00256 -0.00278 2.10279 A24 1.89063 -0.00012 0.00000 -0.00446 -0.00440 1.88623 A25 1.87425 0.00015 0.00000 0.00789 0.00708 1.88134 A26 1.54903 -0.00008 0.00000 0.01006 0.01028 1.55931 A27 1.66296 -0.00004 0.00000 -0.01827 -0.01785 1.64510 A28 2.21580 0.00001 0.00000 0.00237 0.00235 2.21815 A29 1.88557 0.00028 0.00000 0.00439 0.00442 1.88999 A30 2.10565 -0.00032 0.00000 -0.00817 -0.00815 2.09750 A31 1.92859 0.00010 0.00000 0.00454 0.00493 1.93352 A32 1.86745 -0.00030 0.00000 -0.00339 -0.00324 1.86421 A33 1.96387 0.00029 0.00000 -0.00355 -0.00442 1.95946 A34 1.86345 -0.00003 0.00000 -0.00044 -0.00056 1.86289 A35 1.93905 -0.00018 0.00000 -0.00129 -0.00117 1.93789 A36 1.89691 0.00009 0.00000 0.00422 0.00460 1.90151 A37 1.96437 -0.00042 0.00000 -0.00251 -0.00329 1.96108 A38 1.93274 0.00027 0.00000 -0.00093 -0.00078 1.93196 A39 1.86147 0.00016 0.00000 0.00336 0.00368 1.86515 A40 1.93994 -0.00004 0.00000 -0.00181 -0.00159 1.93835 A41 1.89634 0.00017 0.00000 0.00430 0.00454 1.90088 A42 1.86409 -0.00012 0.00000 -0.00202 -0.00214 1.86195 A43 1.85245 -0.00043 0.00000 -0.00105 -0.00116 1.85130 A44 2.29209 0.00041 0.00000 0.00121 0.00126 2.29335 A45 2.13862 0.00002 0.00000 -0.00019 -0.00015 2.13847 A46 1.85402 -0.00039 0.00000 -0.00373 -0.00386 1.85016 A47 2.28986 0.00041 0.00000 0.00468 0.00474 2.29460 A48 2.13922 -0.00002 0.00000 -0.00088 -0.00082 2.13840 A49 1.93081 0.00064 0.00000 0.00319 0.00320 1.93401 D1 -1.12726 -0.00026 0.00000 -0.00594 -0.00568 -1.13294 D2 -2.95274 0.00016 0.00000 -0.00958 -0.00951 -2.96225 D3 0.60041 0.00009 0.00000 0.00232 0.00221 0.60262 D4 1.77162 -0.00043 0.00000 -0.01453 -0.01431 1.75731 D5 -0.05386 -0.00001 0.00000 -0.01817 -0.01814 -0.07200 D6 -2.78389 -0.00007 0.00000 -0.00627 -0.00642 -2.79031 D7 0.01474 -0.00011 0.00000 -0.01961 -0.01965 -0.00491 D8 2.90203 -0.00006 0.00000 -0.01383 -0.01388 2.88815 D9 -2.88639 0.00008 0.00000 -0.00962 -0.00956 -2.89596 D10 0.00089 0.00013 0.00000 -0.00385 -0.00379 -0.00289 D11 -3.09483 0.00028 0.00000 0.05611 0.05600 -3.03884 D12 0.93772 0.00027 0.00000 0.06012 0.06004 0.99776 D13 -0.98898 0.00027 0.00000 0.05421 0.05424 -0.93474 D14 -0.97527 0.00009 0.00000 0.05071 0.05068 -0.92460 D15 3.05728 0.00008 0.00000 0.05472 0.05472 3.11200 D16 1.13058 0.00008 0.00000 0.04882 0.04893 1.17950 D17 1.08009 0.00011 0.00000 0.04373 0.04383 1.12393 D18 -1.17054 0.00010 0.00000 0.04774 0.04788 -1.12266 D19 -3.09724 0.00010 0.00000 0.04183 0.04208 -3.05516 D20 -0.59718 -0.00004 0.00000 0.04691 0.04697 -0.55020 D21 -2.78054 0.00011 0.00000 0.05191 0.05214 -2.72841 D22 1.48077 0.00003 0.00000 0.05289 0.05300 1.53377 D23 1.17577 0.00008 0.00000 0.05133 0.05109 1.22686 D24 -1.00760 0.00024 0.00000 0.05633 0.05626 -0.95134 D25 -3.02948 0.00016 0.00000 0.05731 0.05712 -2.97235 D26 2.94579 -0.00008 0.00000 0.05814 0.05804 3.00382 D27 0.76242 0.00007 0.00000 0.06314 0.06320 0.82562 D28 -1.25946 -0.00001 0.00000 0.06412 0.06406 -1.19539 D29 1.12842 0.00029 0.00000 0.00047 0.00030 1.12872 D30 -1.75723 0.00022 0.00000 -0.00561 -0.00577 -1.76300 D31 2.95336 -0.00001 0.00000 -0.00501 -0.00500 2.94836 D32 0.06771 -0.00008 0.00000 -0.01109 -0.01107 0.05664 D33 -0.59692 0.00002 0.00000 -0.01485 -0.01468 -0.61160 D34 2.80061 -0.00005 0.00000 -0.02092 -0.02074 2.77987 D35 -1.01853 -0.00048 0.00000 0.04878 0.04893 -0.96960 D36 3.02088 -0.00049 0.00000 0.04064 0.04071 3.06159 D37 0.91490 -0.00016 0.00000 0.04843 0.04853 0.96343 D38 -3.14046 0.00016 0.00000 0.06365 0.06368 -3.07679 D39 0.89894 0.00015 0.00000 0.05551 0.05546 0.95440 D40 -1.20703 0.00048 0.00000 0.06331 0.06328 -1.14375 D41 1.09551 0.00016 0.00000 0.05258 0.05244 1.14795 D42 -1.14827 0.00015 0.00000 0.04444 0.04422 -1.10405 D43 3.02894 0.00048 0.00000 0.05223 0.05204 3.08098 D44 2.70753 0.00024 0.00000 0.06320 0.06315 2.77069 D45 -1.55331 0.00009 0.00000 0.06313 0.06321 -1.49009 D46 0.52890 0.00018 0.00000 0.06406 0.06421 0.59311 D47 0.94200 -0.00010 0.00000 0.04911 0.04926 0.99126 D48 2.96434 -0.00025 0.00000 0.04905 0.04932 3.01366 D49 -1.23664 -0.00016 0.00000 0.04997 0.05032 -1.18631 D50 -0.83002 0.00011 0.00000 0.04817 0.04811 -0.78191 D51 1.19233 -0.00004 0.00000 0.04810 0.04817 1.24050 D52 -3.00865 0.00005 0.00000 0.04903 0.04917 -2.95948 D53 0.04597 -0.00025 0.00000 -0.06161 -0.06156 -0.01559 D54 1.82532 -0.00023 0.00000 -0.04041 -0.04060 1.78472 D55 -1.72963 -0.00038 0.00000 -0.04597 -0.04607 -1.77570 D56 -1.75802 0.00000 0.00000 -0.05166 -0.05143 -1.80945 D57 0.02133 0.00002 0.00000 -0.03046 -0.03047 -0.00914 D58 2.74957 -0.00013 0.00000 -0.03602 -0.03594 2.71363 D59 1.78444 0.00017 0.00000 -0.02911 -0.02897 1.75546 D60 -2.71940 0.00020 0.00000 -0.00790 -0.00801 -2.72741 D61 0.00884 0.00005 0.00000 -0.01346 -0.01348 -0.00464 D62 1.83004 -0.00037 0.00000 0.00577 0.00518 1.83522 D63 -1.30488 -0.00014 0.00000 0.01151 0.01103 -1.29386 D64 -2.86149 0.00005 0.00000 0.02498 0.02491 -2.83659 D65 0.28677 0.00029 0.00000 0.03071 0.03075 0.31752 D66 -0.09085 -0.00008 0.00000 0.00453 0.00462 -0.08623 D67 3.05741 0.00016 0.00000 0.01026 0.01046 3.06787 D68 -1.84734 -0.00020 0.00000 0.01499 0.01560 -1.83173 D69 1.28107 -0.00002 0.00000 0.02164 0.02218 1.30325 D70 0.07644 0.00001 0.00000 0.01746 0.01734 0.09378 D71 -3.07834 0.00018 0.00000 0.02411 0.02392 -3.05442 D72 2.83570 -0.00005 0.00000 0.01502 0.01499 2.85069 D73 -0.31908 0.00012 0.00000 0.02167 0.02157 -0.29752 D74 0.04593 0.00012 0.00000 -0.07355 -0.07336 -0.02742 D75 2.22537 0.00013 0.00000 -0.07809 -0.07810 2.14726 D76 -2.01154 0.00007 0.00000 -0.07898 -0.07887 -2.09041 D77 -2.12695 -0.00009 0.00000 -0.07587 -0.07563 -2.20258 D78 0.05248 -0.00008 0.00000 -0.08042 -0.08038 -0.02790 D79 2.09876 -0.00015 0.00000 -0.08131 -0.08115 2.01761 D80 2.11090 -0.00001 0.00000 -0.07715 -0.07707 2.03383 D81 -1.99285 0.00000 0.00000 -0.08170 -0.08181 -2.07467 D82 0.05343 -0.00006 0.00000 -0.08259 -0.08258 -0.02916 D83 0.14248 0.00015 0.00000 0.00735 0.00716 0.14964 D84 -3.00505 -0.00006 0.00000 0.00225 0.00197 -3.00308 D85 -0.13735 -0.00012 0.00000 -0.01514 -0.01495 -0.15230 D86 3.01602 -0.00028 0.00000 -0.02113 -0.02085 2.99517 Item Value Threshold Converged? Maximum Force 0.004493 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.177805 0.001800 NO RMS Displacement 0.043856 0.001200 NO Predicted change in Energy=-2.184355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905799 -0.662714 1.488390 2 6 0 1.350526 -1.322583 0.367529 3 6 0 1.286256 1.390597 0.342921 4 6 0 0.870777 0.732660 1.472360 5 1 0 0.383616 -1.199190 2.255603 6 1 0 0.318675 1.256730 2.227388 7 6 0 -0.271747 -0.710714 -1.022301 8 1 0 0.134877 -1.357083 -1.764722 9 6 0 -0.293063 0.660058 -1.047173 10 1 0 0.099467 1.295043 -1.807235 11 1 0 1.093202 2.443922 0.259711 12 1 0 1.225439 -2.387831 0.307091 13 6 0 2.428380 0.836153 -0.485903 14 1 0 2.395786 1.226548 -1.493941 15 1 0 3.346871 1.201746 -0.038825 16 6 0 2.452917 -0.724884 -0.490105 17 1 0 2.404403 -1.111619 -1.498989 18 1 0 3.395336 -1.062924 -0.071937 19 6 0 -1.374454 -1.171734 -0.146776 20 6 0 -1.411320 1.122561 -0.195751 21 8 0 -1.936542 -0.021366 0.403962 22 8 0 -1.770451 -2.265577 0.112178 23 8 0 -1.847747 2.212190 0.010770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374605 0.000000 3 C 2.381792 2.714053 0.000000 4 C 1.395905 2.382191 1.371545 0.000000 5 H 1.071959 2.124844 3.343666 2.140756 0.000000 6 H 2.138948 3.343150 2.122580 1.072163 2.456940 7 C 2.773534 2.222112 2.950714 3.100327 3.378278 8 H 3.414559 2.454687 3.649326 3.922662 4.031106 9 C 3.100980 2.938305 2.227173 2.776300 3.850068 10 H 3.917158 3.625840 2.457798 3.415690 4.775834 11 H 3.346036 3.776824 1.074098 2.109125 4.214185 12 H 2.115104 1.074268 3.779087 3.349791 2.432742 13 C 2.909070 2.559347 1.516182 2.504323 3.979891 14 H 3.831927 3.325012 2.152215 3.371723 4.898173 15 H 3.430368 3.243879 2.104169 2.938497 4.450816 16 C 2.512346 1.519225 2.555443 2.911850 3.470718 17 H 3.372205 2.153846 3.302116 3.818676 4.264764 18 H 2.965229 2.107558 3.261915 3.461556 3.808735 19 C 2.851741 2.777190 3.726221 3.359967 2.977077 20 C 3.375289 3.731462 2.763860 2.853521 3.823801 21 O 3.109054 3.535436 3.519061 3.096945 3.193584 22 O 3.409611 3.270313 4.771196 4.220854 3.220475 23 O 4.246228 4.780256 3.256887 3.422809 4.653575 6 7 8 9 10 6 H 0.000000 7 C 3.844466 0.000000 8 H 4.775222 1.065047 0.000000 9 C 3.384227 1.371163 2.183315 0.000000 10 H 4.040755 2.185631 2.652703 1.065355 0.000000 11 H 2.425091 3.668565 4.411843 2.609952 2.565092 12 H 4.218126 2.611813 2.558158 3.664629 4.393375 13 C 3.462613 3.157722 3.421376 2.784293 2.716677 14 H 4.261876 3.330340 3.443861 2.783958 2.318604 15 H 3.782686 4.209409 4.454574 3.815667 3.698866 16 C 3.983284 2.776190 2.719859 3.125507 3.369519 17 H 4.883157 2.747678 2.298176 3.258727 3.346605 18 H 4.487041 3.804569 3.685464 4.186173 4.408403 19 C 3.794836 1.481569 2.220402 2.309888 3.318819 20 C 2.980350 2.311430 3.316780 1.479637 2.215651 21 O 3.169293 2.298035 3.283003 2.295899 3.281411 22 O 4.609253 2.439417 2.824605 3.476508 4.456317 23 O 3.243406 3.477698 4.452290 2.438319 2.817436 11 12 13 14 15 11 H 0.000000 12 H 4.833794 0.000000 13 C 2.218911 3.531285 0.000000 14 H 2.500804 4.204421 1.081485 0.000000 15 H 2.590589 4.183920 1.084971 1.738545 0.000000 16 C 3.528793 2.215313 1.561235 2.195230 2.171338 17 H 4.177816 2.506112 2.195616 2.338188 2.893437 18 H 4.208061 2.570504 2.170913 2.874522 2.265430 19 C 4.396308 2.905913 4.313718 4.667046 5.285449 20 C 2.868112 4.419072 3.861284 4.023700 4.761436 21 O 3.908683 3.950653 4.536490 4.891665 5.441187 22 O 5.513770 3.004713 5.254390 5.668517 6.183212 23 O 2.960548 5.540079 4.519449 4.609036 5.292212 16 17 18 19 20 16 C 0.000000 17 H 1.081557 0.000000 18 H 1.085030 1.738044 0.000000 19 C 3.868633 4.013958 4.771618 0.000000 20 C 4.293253 4.609743 5.281630 2.295114 0.000000 21 O 4.534495 4.863504 5.453462 1.393772 1.394303 22 O 4.535782 4.621352 5.307131 1.191790 3.421005 23 O 5.231920 5.604271 6.182486 3.420493 1.191810 21 22 23 21 O 0.000000 22 O 2.269186 0.000000 23 O 2.269639 4.479583 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 0.821828 -0.716781 1.431302 2 6 0 1.255198 -1.363863 0.298599 3 6 0 1.252019 1.350024 0.328492 4 6 0 0.818236 0.679069 1.443296 5 1 0 0.285260 -1.256649 2.186108 6 1 0 0.275638 1.200182 2.207209 7 6 0 -0.348447 -0.687792 -1.083078 8 1 0 0.045921 -1.328121 -1.837252 9 6 0 -0.338861 0.683335 -1.080382 10 1 0 0.070279 1.324447 -1.826411 11 1 0 1.082961 2.408891 0.265993 12 1 0 1.106389 -2.424591 0.216364 13 6 0 2.384040 0.786733 -0.508190 14 1 0 2.363462 1.197930 -1.508242 15 1 0 3.309080 1.122477 -0.051310 16 6 0 2.373490 -0.774061 -0.543779 17 1 0 2.319528 -1.139264 -1.560381 18 1 0 3.306727 -1.141588 -0.129916 19 6 0 -1.464040 -1.141329 -0.220059 20 6 0 -1.449160 1.153735 -0.222893 21 8 0 -2.001886 0.010124 0.352199 22 8 0 -1.885356 -2.230948 0.015710 23 8 0 -1.861640 2.248558 0.004341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367043 0.8935511 0.6719732 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 824.4871876743 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= 2.92D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009726 -0.000252 0.001711 Ang= -1.13 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) = -605.610323428 A.U. after 13 cycles NFock= 13 Conv=0.90D-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 0.001484456 0.000990905 -0.002497551 2 6 -0.001116227 -0.000218546 0.000670149 3 6 -0.001707531 0.001544761 -0.000154792 4 6 -0.000408889 -0.002506846 0.000523735 5 1 0.000076905 -0.000016892 0.000083514 6 1 -0.000057008 0.000045709 -0.000090067 7 6 0.001041770 -0.000842437 0.001157685 8 1 -0.000041627 -0.000070146 -0.000102295 9 6 0.001236710 0.002481494 0.000185392 10 1 -0.000082000 -0.000590902 -0.000388719 11 1 0.000526150 0.000131101 -0.000641086 12 1 -0.000421862 0.000094912 -0.000230172 13 6 0.000194561 -0.001085039 -0.000086168 14 1 -0.000258874 0.000062830 -0.000079672 15 1 0.000111833 -0.000292078 0.000075426 16 6 -0.000000254 0.000684084 0.000892584 17 1 -0.000229274 -0.000157643 0.000029998 18 1 0.000020467 0.000337789 0.000120509 19 6 0.000279172 0.000193514 0.000097315 20 6 -0.000492594 -0.000932619 -0.000147459 21 8 -0.000658837 -0.000082025 0.000516062 22 8 0.000120468 0.000191148 -0.000149642 23 8 0.000382488 0.000036925 0.000215254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002506846 RMS 0.000767825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001982119 RMS 0.000327463 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 13 15 16 18 20 21 22 23 24 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05352 0.00123 0.00499 0.01108 0.01281 Eigenvalues --- 0.01595 0.01738 0.01887 0.02182 0.02548 Eigenvalues --- 0.02933 0.03027 0.03129 0.03996 0.04469 Eigenvalues --- 0.04589 0.04622 0.04704 0.04865 0.04938 Eigenvalues --- 0.05304 0.05548 0.05623 0.06264 0.07765 Eigenvalues --- 0.07885 0.08264 0.09056 0.09154 0.09456 Eigenvalues --- 0.10295 0.11988 0.12631 0.12849 0.13386 Eigenvalues --- 0.17394 0.18155 0.21348 0.21877 0.23660 Eigenvalues --- 0.24998 0.25425 0.25983 0.27264 0.32609 Eigenvalues --- 0.33565 0.36715 0.37046 0.37805 0.37832 Eigenvalues --- 0.38044 0.38070 0.38215 0.38354 0.38450 Eigenvalues --- 0.40227 0.40280 0.42749 0.43621 0.46485 Eigenvalues --- 0.63646 1.03507 1.04944 Eigenvectors required to have negative eigenvalues: R8 R4 D3 D60 D6 1 0.58571 0.55539 -0.13666 -0.13646 -0.13127 D20 D33 D46 D34 R13 1 0.12360 0.12279 -0.12276 0.12146 -0.12020 RFO step: Lambda0=4.048661087D-05 Lambda=-1.28519231D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01257566 RMS(Int)= 0.00007694 Iteration 2 RMS(Cart)= 0.00010464 RMS(Int)= 0.00001995 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59763 -0.00198 0.00000 -0.00656 -0.00655 2.59108 R2 2.63788 -0.00110 0.00000 0.00078 0.00080 2.63868 R3 2.02571 0.00003 0.00000 0.00040 0.00040 2.02611 R4 4.19918 -0.00116 0.00000 0.01538 0.01538 4.21456 R5 2.03007 -0.00003 0.00000 -0.00047 -0.00047 2.02960 R6 2.87092 -0.00053 0.00000 -0.00291 -0.00291 2.86801 R7 2.59184 0.00060 0.00000 -0.00106 -0.00105 2.59080 R8 4.20875 -0.00111 0.00000 0.00621 0.00620 4.21495 R9 2.02975 0.00008 0.00000 -0.00016 -0.00016 2.02959 R10 2.86517 0.00025 0.00000 0.00315 0.00315 2.86832 R11 2.02609 -0.00001 0.00000 0.00005 0.00005 2.02615 R12 2.01265 0.00010 0.00000 0.00013 0.00013 2.01277 R13 2.59112 0.00063 0.00000 -0.00134 -0.00137 2.58975 R14 2.79976 -0.00004 0.00000 -0.00133 -0.00133 2.79843 R15 2.01323 -0.00011 0.00000 -0.00047 -0.00047 2.01276 R16 2.79611 0.00027 0.00000 0.00212 0.00212 2.79823 R17 2.04371 0.00010 0.00000 0.00036 0.00036 2.04407 R18 2.05030 0.00003 0.00000 0.00000 0.00000 2.05030 R19 2.95031 -0.00060 0.00000 -0.00224 -0.00224 2.94807 R20 2.04385 0.00004 0.00000 0.00021 0.00021 2.04406 R21 2.05041 -0.00004 0.00000 -0.00009 -0.00009 2.05032 R22 2.63385 0.00014 0.00000 0.00056 0.00057 2.63441 R23 2.25216 -0.00025 0.00000 -0.00010 -0.00010 2.25206 R24 2.63485 0.00025 0.00000 -0.00032 -0.00032 2.63453 R25 2.25220 -0.00007 0.00000 -0.00013 -0.00013 2.25206 A1 2.06987 0.00093 0.00000 0.00499 0.00498 2.07485 A2 2.09550 -0.00043 0.00000 -0.00055 -0.00055 2.09495 A3 2.09009 -0.00050 0.00000 -0.00453 -0.00452 2.08558 A4 1.71289 -0.00016 0.00000 -0.00338 -0.00339 1.70950 A5 2.07626 0.00017 0.00000 0.00317 0.00315 2.07941 A6 2.10159 -0.00038 0.00000 -0.00450 -0.00452 2.09706 A7 1.72424 -0.00002 0.00000 -0.00565 -0.00563 1.71862 A8 1.63919 0.00011 0.00000 -0.00080 -0.00083 1.63835 A9 2.02957 0.00023 0.00000 0.00534 0.00534 2.03491 A10 1.71309 -0.00020 0.00000 -0.00353 -0.00353 1.70957 A11 2.07119 0.00077 0.00000 0.00903 0.00905 2.08025 A12 2.09778 -0.00077 0.00000 -0.00144 -0.00151 2.09627 A13 1.71718 0.00002 0.00000 0.00038 0.00037 1.71755 A14 1.64389 0.00011 0.00000 -0.00458 -0.00459 1.63929 A15 2.03942 0.00001 0.00000 -0.00455 -0.00453 2.03488 A16 2.07302 -0.00011 0.00000 0.00157 0.00155 2.07457 A17 2.08684 0.00014 0.00000 -0.00074 -0.00073 2.08611 A18 2.09603 -0.00003 0.00000 -0.00096 -0.00095 2.09508 A19 1.56095 -0.00004 0.00000 -0.00160 -0.00158 1.55937 A20 1.87336 0.00023 0.00000 0.00466 0.00461 1.87797 A21 1.65899 -0.00014 0.00000 -0.01062 -0.01059 1.64840 A22 2.21431 -0.00001 0.00000 0.00083 0.00082 2.21513 A23 2.10279 0.00003 0.00000 0.00028 0.00025 2.10304 A24 1.88623 -0.00004 0.00000 0.00172 0.00173 1.88796 A25 1.88134 -0.00019 0.00000 -0.00276 -0.00281 1.87852 A26 1.55931 0.00029 0.00000 -0.00003 -0.00002 1.55929 A27 1.64510 0.00003 0.00000 0.00229 0.00232 1.64742 A28 2.21815 -0.00014 0.00000 -0.00281 -0.00281 2.21534 A29 1.88999 -0.00037 0.00000 -0.00216 -0.00215 1.88783 A30 2.09750 0.00047 0.00000 0.00564 0.00564 2.10314 A31 1.93352 -0.00021 0.00000 -0.00264 -0.00259 1.93093 A32 1.86421 0.00021 0.00000 0.00050 0.00051 1.86472 A33 1.95946 0.00003 0.00000 0.00375 0.00366 1.96312 A34 1.86289 0.00011 0.00000 0.00066 0.00064 1.86353 A35 1.93789 0.00015 0.00000 0.00069 0.00071 1.93860 A36 1.90151 -0.00028 0.00000 -0.00316 -0.00313 1.89838 A37 1.96108 0.00028 0.00000 0.00193 0.00185 1.96293 A38 1.93196 -0.00028 0.00000 -0.00060 -0.00059 1.93137 A39 1.86515 0.00006 0.00000 -0.00052 -0.00047 1.86468 A40 1.93835 -0.00001 0.00000 0.00008 0.00011 1.93846 A41 1.90088 -0.00020 0.00000 -0.00227 -0.00226 1.89862 A42 1.86195 0.00015 0.00000 0.00127 0.00126 1.86321 A43 1.85130 0.00042 0.00000 0.00081 0.00079 1.85209 A44 2.29335 -0.00032 0.00000 -0.00081 -0.00080 2.29255 A45 2.13847 -0.00010 0.00000 0.00002 0.00003 2.13850 A46 1.85016 0.00045 0.00000 0.00206 0.00204 1.85220 A47 2.29460 -0.00039 0.00000 -0.00208 -0.00208 2.29253 A48 2.13840 -0.00006 0.00000 0.00000 0.00000 2.13841 A49 1.93401 -0.00046 0.00000 -0.00165 -0.00165 1.93236 D1 -1.13294 0.00016 0.00000 0.00235 0.00236 -1.13058 D2 -2.96225 0.00023 0.00000 0.01014 0.01015 -2.95210 D3 0.60262 0.00010 0.00000 -0.00179 -0.00180 0.60083 D4 1.75731 0.00010 0.00000 0.00131 0.00131 1.75862 D5 -0.07200 0.00017 0.00000 0.00911 0.00911 -0.06289 D6 -2.79031 0.00004 0.00000 -0.00282 -0.00284 -2.79315 D7 -0.00491 -0.00005 0.00000 0.00405 0.00403 -0.00088 D8 2.88815 -0.00003 0.00000 0.00335 0.00334 2.89149 D9 -2.89596 0.00000 0.00000 0.00450 0.00449 -2.89147 D10 -0.00289 0.00002 0.00000 0.00380 0.00380 0.00091 D11 -3.03884 -0.00017 0.00000 -0.01388 -0.01390 -3.05274 D12 0.99776 -0.00019 0.00000 -0.01526 -0.01526 0.98250 D13 -0.93474 -0.00015 0.00000 -0.01419 -0.01418 -0.94891 D14 -0.92460 -0.00003 0.00000 -0.01295 -0.01295 -0.93755 D15 3.11200 -0.00005 0.00000 -0.01432 -0.01431 3.09768 D16 1.17950 -0.00001 0.00000 -0.01325 -0.01323 1.16628 D17 1.12393 0.00022 0.00000 -0.00854 -0.00853 1.11539 D18 -1.12266 0.00020 0.00000 -0.00991 -0.00990 -1.13256 D19 -3.05516 0.00024 0.00000 -0.00884 -0.00881 -3.06397 D20 -0.55020 -0.00001 0.00000 -0.01269 -0.01267 -0.56287 D21 -2.72841 0.00002 0.00000 -0.01378 -0.01375 -2.74215 D22 1.53377 -0.00005 0.00000 -0.01469 -0.01467 1.51910 D23 1.22686 -0.00020 0.00000 -0.01803 -0.01802 1.20884 D24 -0.95134 -0.00017 0.00000 -0.01911 -0.01910 -0.97044 D25 -2.97235 -0.00024 0.00000 -0.02002 -0.02002 -2.99237 D26 3.00382 -0.00012 0.00000 -0.02389 -0.02389 2.97993 D27 0.82562 -0.00010 0.00000 -0.02498 -0.02497 0.80065 D28 -1.19539 -0.00017 0.00000 -0.02588 -0.02589 -1.22129 D29 1.12872 0.00000 0.00000 0.00229 0.00230 1.13102 D30 -1.76300 -0.00005 0.00000 0.00295 0.00295 -1.76005 D31 2.94836 0.00013 0.00000 0.00319 0.00319 2.95155 D32 0.05664 0.00008 0.00000 0.00386 0.00385 0.06049 D33 -0.61160 0.00018 0.00000 0.01023 0.01025 -0.60135 D34 2.77987 0.00013 0.00000 0.01090 0.01091 2.79077 D35 -0.96960 0.00058 0.00000 -0.01070 -0.01069 -0.98029 D36 3.06159 0.00065 0.00000 -0.00699 -0.00697 3.05462 D37 0.96343 0.00015 0.00000 -0.01271 -0.01270 0.95073 D38 -3.07679 -0.00018 0.00000 -0.01931 -0.01931 -3.09610 D39 0.95440 -0.00010 0.00000 -0.01559 -0.01559 0.93881 D40 -1.14375 -0.00060 0.00000 -0.02132 -0.02132 -1.16507 D41 1.14795 -0.00022 0.00000 -0.01377 -0.01379 1.13416 D42 -1.10405 -0.00014 0.00000 -0.01005 -0.01007 -1.11412 D43 3.08098 -0.00064 0.00000 -0.01577 -0.01580 3.06518 D44 2.77069 -0.00024 0.00000 -0.02306 -0.02305 2.74764 D45 -1.49009 -0.00011 0.00000 -0.02337 -0.02334 -1.51344 D46 0.59311 -0.00030 0.00000 -0.02476 -0.02474 0.56838 D47 0.99126 0.00007 0.00000 -0.01583 -0.01583 0.97543 D48 3.01366 0.00021 0.00000 -0.01614 -0.01612 2.99754 D49 -1.18631 0.00002 0.00000 -0.01753 -0.01752 -1.20383 D50 -0.78191 -0.00001 0.00000 -0.01301 -0.01303 -0.79494 D51 1.24050 0.00013 0.00000 -0.01332 -0.01332 1.22717 D52 -2.95948 -0.00007 0.00000 -0.01470 -0.01472 -2.97420 D53 -0.01559 -0.00006 0.00000 0.01420 0.01420 -0.00139 D54 1.78472 0.00010 0.00000 0.01039 0.01038 1.79509 D55 -1.77570 0.00013 0.00000 0.01356 0.01355 -1.76214 D56 -1.80945 -0.00019 0.00000 0.01202 0.01204 -1.79742 D57 -0.00914 -0.00003 0.00000 0.00821 0.00821 -0.00093 D58 2.71363 0.00000 0.00000 0.01139 0.01139 2.72502 D59 1.75546 -0.00014 0.00000 0.00481 0.00483 1.76029 D60 -2.72741 0.00002 0.00000 0.00100 0.00100 -2.72641 D61 -0.00464 0.00005 0.00000 0.00418 0.00418 -0.00046 D62 1.83522 0.00013 0.00000 0.00049 0.00045 1.83567 D63 -1.29386 0.00009 0.00000 -0.00123 -0.00125 -1.29511 D64 -2.83659 0.00000 0.00000 -0.00763 -0.00764 -2.84422 D65 0.31752 -0.00004 0.00000 -0.00935 -0.00934 0.30818 D66 -0.08623 -0.00006 0.00000 -0.00085 -0.00084 -0.08707 D67 3.06787 -0.00010 0.00000 -0.00256 -0.00255 3.06533 D68 -1.83173 0.00024 0.00000 -0.00341 -0.00337 -1.83511 D69 1.30325 0.00005 0.00000 -0.00784 -0.00780 1.29545 D70 0.09378 -0.00002 0.00000 -0.00594 -0.00595 0.08783 D71 -3.05442 -0.00022 0.00000 -0.01036 -0.01037 -3.06480 D72 2.85069 -0.00015 0.00000 -0.00524 -0.00524 2.84545 D73 -0.29752 -0.00035 0.00000 -0.00966 -0.00967 -0.30718 D74 -0.02742 0.00000 0.00000 0.02375 0.02379 -0.00363 D75 2.14726 -0.00017 0.00000 0.02447 0.02449 2.17175 D76 -2.09041 -0.00012 0.00000 0.02468 0.02472 -2.06570 D77 -2.20258 0.00014 0.00000 0.02388 0.02390 -2.17868 D78 -0.02790 -0.00003 0.00000 0.02460 0.02460 -0.00330 D79 2.01761 0.00002 0.00000 0.02481 0.02483 2.04244 D80 2.03383 0.00009 0.00000 0.02460 0.02461 2.05845 D81 -2.07467 -0.00007 0.00000 0.02532 0.02531 -2.04936 D82 -0.02916 -0.00002 0.00000 0.02554 0.02554 -0.00362 D83 0.14964 0.00000 0.00000 -0.00326 -0.00327 0.14637 D84 -3.00308 0.00003 0.00000 -0.00175 -0.00177 -3.00485 D85 -0.15230 0.00002 0.00000 0.00563 0.00565 -0.14666 D86 2.99517 0.00020 0.00000 0.00958 0.00960 3.00476 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.054511 0.001800 NO RMS Displacement 0.012571 0.001200 NO Predicted change in Energy=-4.513130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902788 -0.659771 1.485134 2 6 0 1.348570 -1.324936 0.372094 3 6 0 1.290406 1.394660 0.342039 4 6 0 0.872416 0.736140 1.469536 5 1 0 0.373218 -1.190763 2.251391 6 1 0 0.320715 1.261115 2.224267 7 6 0 -0.270064 -0.700350 -1.029307 8 1 0 0.143714 -1.340576 -1.773192 9 6 0 -0.298320 0.669699 -1.045513 10 1 0 0.089706 1.308861 -1.804038 11 1 0 1.107305 2.449212 0.253166 12 1 0 1.211431 -2.388253 0.308328 13 6 0 2.424235 0.829154 -0.493724 14 1 0 2.377107 1.207549 -1.505960 15 1 0 3.347995 1.201164 -0.063095 16 6 0 2.455815 -0.730506 -0.478809 17 1 0 2.421104 -1.129708 -1.483517 18 1 0 3.395210 -1.056775 -0.044904 19 6 0 -1.367668 -1.174630 -0.155648 20 6 0 -1.415335 1.118623 -0.183313 21 8 0 -1.936228 -0.032421 0.406076 22 8 0 -1.756936 -2.273075 0.093617 23 8 0 -1.850180 2.205572 0.039616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371139 0.000000 3 C 2.382771 2.720384 0.000000 4 C 1.396328 2.383094 1.370990 0.000000 5 H 1.072170 2.121573 3.342345 2.138563 0.000000 6 H 2.138908 3.342857 2.121536 1.072190 2.452590 7 C 2.774823 2.230249 2.950377 3.100481 3.378949 8 H 3.414144 2.460524 3.642886 3.919061 4.033905 9 C 3.100698 2.949649 2.230453 2.774980 3.844719 10 H 3.918580 3.641041 2.460628 3.414225 4.772317 11 H 3.350425 3.783722 1.074013 2.114083 4.216777 12 H 2.113713 1.074019 3.783888 3.350398 2.431476 13 C 2.906471 2.558672 1.517849 2.504233 3.977737 14 H 3.821929 3.316393 2.151983 3.367476 4.887245 15 H 3.440804 3.250888 2.106003 2.948508 4.464019 16 C 2.504789 1.517688 2.558965 2.907619 3.464540 17 H 3.367345 2.152147 3.314147 3.821040 4.259942 18 H 2.951406 2.105834 3.254145 3.445658 3.797810 19 C 2.848194 2.771110 3.730187 3.363070 2.970653 20 C 3.364535 3.730768 2.770059 2.848159 3.802627 21 O 3.101281 3.530106 3.528715 3.100019 3.174978 22 O 3.407814 3.258939 4.774964 4.226348 3.219463 23 O 4.228303 4.775671 3.257655 3.408289 4.622828 6 7 8 9 10 6 H 0.000000 7 C 3.844751 0.000000 8 H 4.772819 1.065114 0.000000 9 C 3.380006 1.370436 2.183144 0.000000 10 H 4.035206 2.183248 2.650167 1.065107 0.000000 11 H 2.432188 3.669008 4.404217 2.613238 2.562810 12 H 4.216881 2.614023 2.563274 3.669238 4.403296 13 C 3.463937 3.144118 3.397873 2.782481 2.719755 14 H 4.259837 3.297695 3.398882 2.767527 2.308965 15 H 3.794739 4.199961 4.433091 3.813557 3.695800 16 C 3.978923 2.781074 2.719085 3.141176 3.393187 17 H 4.886239 2.762796 2.305403 3.290134 3.388919 18 H 4.469259 3.811866 3.693203 4.198106 4.429125 19 C 3.800985 1.480863 2.219969 2.310177 3.317960 20 C 2.971635 2.309982 3.317531 1.480758 2.219930 21 O 3.173774 2.298381 3.284302 2.298440 3.284517 22 O 4.620260 2.438281 2.822588 3.476363 4.454374 23 O 3.221410 3.476168 4.453881 2.438172 2.822465 11 12 13 14 15 11 H 0.000000 12 H 4.838900 0.000000 13 C 2.217372 3.530707 0.000000 14 H 2.499729 4.192879 1.081677 0.000000 15 H 2.584248 4.193660 1.084973 1.739116 0.000000 16 C 3.530563 2.217251 1.560051 2.194833 2.167984 17 H 4.189368 2.501590 2.194730 2.337779 2.882654 18 H 4.197059 2.581956 2.168170 2.880691 2.258506 19 C 4.407363 2.887890 4.302089 4.639123 5.281140 20 C 2.885254 4.409058 3.862958 4.017452 4.765562 21 O 3.930010 3.932844 4.534930 4.878347 5.446547 22 O 5.525335 2.978350 5.239369 5.635930 6.176991 23 O 2.975177 5.527106 4.522124 4.610294 5.295320 16 17 18 19 20 16 C 0.000000 17 H 1.081668 0.000000 18 H 1.084984 1.738911 0.000000 19 C 3.862732 4.014978 4.765623 0.000000 20 C 4.300279 4.632903 5.281369 2.293916 0.000000 21 O 4.534356 4.874520 5.447653 1.394072 1.394135 22 O 4.522661 4.609844 5.295582 1.191740 3.420087 23 O 5.237453 5.629201 6.177716 3.420046 1.191741 21 22 23 21 O 0.000000 22 O 2.269429 0.000000 23 O 2.269430 4.479943 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 0.817968 -0.699272 1.433746 2 6 0 1.254033 -1.360552 0.314559 3 6 0 1.253413 1.359831 0.316571 4 6 0 0.817133 0.697055 1.434606 5 1 0 0.274262 -1.227939 2.191667 6 1 0 0.273639 1.224651 2.193453 7 6 0 -0.345467 -0.685385 -1.085354 8 1 0 0.057659 -1.325407 -1.835239 9 6 0 -0.344731 0.685051 -1.085402 10 1 0 0.059716 1.324759 -1.834835 11 1 0 1.092969 2.418996 0.239540 12 1 0 1.094733 -2.419904 0.237665 13 6 0 2.378367 0.780357 -0.521612 14 1 0 2.343265 1.171572 -1.529454 15 1 0 3.308054 1.127639 -0.083157 16 6 0 2.376956 -0.779689 -0.525095 17 1 0 2.337823 -1.166196 -1.534593 18 1 0 3.307521 -1.130851 -0.091594 19 6 0 -1.456305 -1.146605 -0.221484 20 6 0 -1.455441 1.147311 -0.222104 21 8 0 -2.002857 0.000676 0.351635 22 8 0 -1.869664 -2.239431 0.013271 23 8 0 -1.868127 2.240512 0.012089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365260 0.8949335 0.6724978 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 824.6566163253 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= 2.91D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002313 0.000156 -0.001363 Ang= 0.31 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) = -605.610367715 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 0.000005341 0.000271327 -0.000186105 2 6 -0.000161100 0.000113467 0.000111032 3 6 -0.000006202 -0.000136326 -0.000039795 4 6 0.000099594 -0.000229247 -0.000070378 5 1 0.000041267 -0.000033865 0.000018740 6 1 -0.000047031 -0.000034247 -0.000029251 7 6 0.000097375 -0.000023886 0.000090933 8 1 -0.000004353 -0.000011316 0.000032814 9 6 0.000071341 -0.000014406 0.000104771 10 1 -0.000031491 -0.000007806 -0.000008164 11 1 -0.000037566 -0.000000002 0.000029312 12 1 -0.000066344 -0.000001753 -0.000068766 13 6 -0.000070030 0.000032992 0.000006720 14 1 0.000029472 -0.000007306 -0.000000011 15 1 -0.000014749 0.000039968 -0.000007404 16 6 0.000051109 -0.000011185 0.000036767 17 1 -0.000004003 -0.000041401 0.000018509 18 1 0.000015310 0.000024865 -0.000009504 19 6 0.000022249 0.000017448 -0.000046475 20 6 0.000016263 0.000029149 0.000036730 21 8 0.000002107 0.000009073 0.000005700 22 8 0.000002429 0.000015034 -0.000009745 23 8 -0.000010988 -0.000000575 -0.000016431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271327 RMS 0.000068636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268240 RMS 0.000036576 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 13 15 16 18 19 20 21 22 23 24 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05159 0.00109 0.00488 0.01153 0.01285 Eigenvalues --- 0.01606 0.01733 0.01950 0.02211 0.02528 Eigenvalues --- 0.02929 0.03062 0.03248 0.04021 0.04412 Eigenvalues --- 0.04587 0.04626 0.04700 0.04868 0.04922 Eigenvalues --- 0.05291 0.05528 0.05607 0.06266 0.07773 Eigenvalues --- 0.07862 0.08260 0.09070 0.09136 0.09457 Eigenvalues --- 0.10263 0.11988 0.12635 0.12859 0.13385 Eigenvalues --- 0.17396 0.18147 0.21356 0.21862 0.23698 Eigenvalues --- 0.25003 0.25420 0.25990 0.27279 0.32711 Eigenvalues --- 0.33576 0.36715 0.37047 0.37807 0.37832 Eigenvalues --- 0.38048 0.38071 0.38216 0.38354 0.38450 Eigenvalues --- 0.40233 0.40283 0.43057 0.43811 0.46570 Eigenvalues --- 0.63638 1.03508 1.04944 Eigenvectors required to have negative eigenvalues: R8 R4 D3 D60 D6 1 0.57665 0.55566 -0.13736 -0.13697 -0.13053 D20 D58 D34 D33 R13 1 0.12638 0.12328 0.12309 0.12273 -0.12144 RFO step: Lambda0=4.271927614D-07 Lambda=-1.72886602D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201747 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59108 -0.00017 0.00000 -0.00069 -0.00069 2.59039 R2 2.63868 -0.00027 0.00000 -0.00025 -0.00025 2.63843 R3 2.02611 0.00001 0.00000 0.00003 0.00003 2.02614 R4 4.21456 -0.00015 0.00000 0.00143 0.00143 4.21599 R5 2.02960 0.00001 0.00000 0.00001 0.00001 2.02962 R6 2.86801 0.00001 0.00000 0.00006 0.00006 2.86807 R7 2.59080 -0.00009 0.00000 -0.00043 -0.00043 2.59037 R8 4.21495 -0.00012 0.00000 0.00015 0.00015 4.21510 R9 2.02959 0.00000 0.00000 0.00003 0.00003 2.02962 R10 2.86832 -0.00007 0.00000 -0.00039 -0.00039 2.86793 R11 2.02615 -0.00001 0.00000 -0.00001 -0.00001 2.02614 R12 2.01277 -0.00002 0.00000 -0.00006 -0.00006 2.01271 R13 2.58975 -0.00004 0.00000 -0.00045 -0.00045 2.58929 R14 2.79843 -0.00004 0.00000 -0.00022 -0.00022 2.79820 R15 2.01276 -0.00001 0.00000 -0.00003 -0.00003 2.01273 R16 2.79823 0.00001 0.00000 0.00011 0.00011 2.79833 R17 2.04407 0.00000 0.00000 -0.00001 -0.00001 2.04406 R18 2.05030 0.00000 0.00000 0.00001 0.00001 2.05031 R19 2.94807 0.00000 0.00000 0.00024 0.00024 2.94831 R20 2.04406 0.00000 0.00000 0.00001 0.00001 2.04406 R21 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R22 2.63441 0.00000 0.00000 0.00013 0.00013 2.63454 R23 2.25206 -0.00002 0.00000 -0.00001 -0.00001 2.25206 R24 2.63453 -0.00003 0.00000 -0.00009 -0.00008 2.63445 R25 2.25206 0.00000 0.00000 -0.00002 -0.00002 2.25204 A1 2.07485 0.00005 0.00000 -0.00009 -0.00009 2.07475 A2 2.09495 -0.00005 0.00000 0.00001 0.00002 2.09496 A3 2.08558 0.00001 0.00000 0.00023 0.00023 2.08581 A4 1.70950 -0.00003 0.00000 -0.00036 -0.00036 1.70915 A5 2.07941 0.00003 0.00000 0.00062 0.00061 2.08002 A6 2.09706 -0.00001 0.00000 -0.00034 -0.00034 2.09672 A7 1.71862 -0.00003 0.00000 -0.00134 -0.00134 1.71728 A8 1.63835 0.00005 0.00000 0.00045 0.00044 1.63880 A9 2.03491 -0.00001 0.00000 0.00022 0.00022 2.03513 A10 1.70957 -0.00005 0.00000 -0.00045 -0.00045 1.70912 A11 2.08025 0.00001 0.00000 -0.00067 -0.00068 2.07957 A12 2.09627 0.00000 0.00000 0.00071 0.00071 2.09697 A13 1.71755 -0.00002 0.00000 -0.00018 -0.00018 1.71737 A14 1.63929 0.00006 0.00000 -0.00049 -0.00049 1.63880 A15 2.03488 0.00000 0.00000 0.00043 0.00043 2.03532 A16 2.07457 0.00003 0.00000 0.00037 0.00037 2.07494 A17 2.08611 -0.00004 0.00000 -0.00050 -0.00049 2.08562 A18 2.09508 0.00000 0.00000 -0.00020 -0.00020 2.09488 A19 1.55937 0.00000 0.00000 -0.00040 -0.00040 1.55897 A20 1.87797 -0.00001 0.00000 0.00028 0.00028 1.87825 A21 1.64840 0.00000 0.00000 -0.00103 -0.00103 1.64737 A22 2.21513 0.00002 0.00000 0.00039 0.00038 2.21552 A23 2.10304 -0.00001 0.00000 0.00007 0.00007 2.10310 A24 1.88796 -0.00001 0.00000 0.00000 0.00000 1.88796 A25 1.87852 -0.00002 0.00000 -0.00032 -0.00032 1.87820 A26 1.55929 0.00001 0.00000 -0.00064 -0.00064 1.55865 A27 1.64742 0.00000 0.00000 0.00090 0.00090 1.64832 A28 2.21534 0.00001 0.00000 0.00026 0.00026 2.21560 A29 1.88783 0.00001 0.00000 0.00016 0.00016 1.88799 A30 2.10314 -0.00002 0.00000 -0.00035 -0.00035 2.10279 A31 1.93093 0.00003 0.00000 0.00040 0.00040 1.93133 A32 1.86472 -0.00001 0.00000 -0.00004 -0.00004 1.86469 A33 1.96312 -0.00004 0.00000 -0.00020 -0.00020 1.96291 A34 1.86353 -0.00002 0.00000 -0.00034 -0.00034 1.86319 A35 1.93860 0.00001 0.00000 -0.00005 -0.00005 1.93854 A36 1.89838 0.00003 0.00000 0.00022 0.00022 1.89861 A37 1.96293 -0.00003 0.00000 0.00011 0.00010 1.96304 A38 1.93137 -0.00001 0.00000 -0.00019 -0.00019 1.93118 A39 1.86468 0.00003 0.00000 0.00000 0.00000 1.86468 A40 1.93846 0.00003 0.00000 0.00022 0.00022 1.93868 A41 1.89862 0.00000 0.00000 -0.00020 -0.00020 1.89843 A42 1.86321 -0.00001 0.00000 0.00005 0.00005 1.86326 A43 1.85209 0.00002 0.00000 0.00004 0.00004 1.85213 A44 2.29255 -0.00001 0.00000 0.00000 0.00000 2.29255 A45 2.13850 -0.00001 0.00000 -0.00004 -0.00004 2.13846 A46 1.85220 -0.00001 0.00000 -0.00012 -0.00012 1.85207 A47 2.29253 0.00000 0.00000 -0.00001 -0.00001 2.29252 A48 2.13841 0.00001 0.00000 0.00014 0.00014 2.13854 A49 1.93236 -0.00002 0.00000 -0.00007 -0.00007 1.93229 D1 -1.13058 -0.00002 0.00000 -0.00050 -0.00050 -1.13108 D2 -2.95210 0.00002 0.00000 0.00113 0.00113 -2.95097 D3 0.60083 0.00002 0.00000 -0.00027 -0.00027 0.60056 D4 1.75862 -0.00001 0.00000 0.00023 0.00023 1.75885 D5 -0.06289 0.00004 0.00000 0.00185 0.00185 -0.06104 D6 -2.79315 0.00003 0.00000 0.00045 0.00045 -2.79270 D7 -0.00088 0.00000 0.00000 0.00136 0.00137 0.00048 D8 2.89149 -0.00002 0.00000 -0.00010 -0.00010 2.89139 D9 -2.89147 0.00000 0.00000 0.00068 0.00068 -2.89079 D10 0.00091 -0.00003 0.00000 -0.00079 -0.00079 0.00012 D11 -3.05274 0.00000 0.00000 -0.00155 -0.00155 -3.05429 D12 0.98250 -0.00003 0.00000 -0.00187 -0.00187 0.98062 D13 -0.94891 -0.00001 0.00000 -0.00155 -0.00155 -0.95046 D14 -0.93755 0.00001 0.00000 -0.00134 -0.00134 -0.93889 D15 3.09768 -0.00002 0.00000 -0.00166 -0.00166 3.09602 D16 1.16628 0.00000 0.00000 -0.00134 -0.00134 1.16494 D17 1.11539 0.00001 0.00000 -0.00123 -0.00123 1.11416 D18 -1.13256 -0.00002 0.00000 -0.00155 -0.00155 -1.13411 D19 -3.06397 0.00000 0.00000 -0.00123 -0.00123 -3.06520 D20 -0.56287 -0.00001 0.00000 -0.00314 -0.00314 -0.56601 D21 -2.74215 -0.00001 0.00000 -0.00336 -0.00336 -2.74551 D22 1.51910 -0.00001 0.00000 -0.00332 -0.00332 1.51578 D23 1.20884 -0.00001 0.00000 -0.00335 -0.00335 1.20549 D24 -0.97044 -0.00002 0.00000 -0.00357 -0.00357 -0.97401 D25 -2.99237 -0.00001 0.00000 -0.00353 -0.00353 -2.99590 D26 2.97993 -0.00002 0.00000 -0.00459 -0.00459 2.97533 D27 0.80065 -0.00003 0.00000 -0.00481 -0.00481 0.79583 D28 -1.22129 -0.00003 0.00000 -0.00477 -0.00477 -1.22606 D29 1.13102 0.00002 0.00000 -0.00001 -0.00001 1.13101 D30 -1.76005 0.00005 0.00000 0.00151 0.00151 -1.75854 D31 2.95155 -0.00003 0.00000 -0.00069 -0.00069 2.95086 D32 0.06049 0.00000 0.00000 0.00083 0.00083 0.06131 D33 -0.60135 -0.00002 0.00000 0.00067 0.00067 -0.60068 D34 2.79077 0.00001 0.00000 0.00219 0.00219 2.79296 D35 -0.98029 0.00002 0.00000 -0.00196 -0.00196 -0.98225 D36 3.05462 0.00001 0.00000 -0.00191 -0.00191 3.05271 D37 0.95073 0.00003 0.00000 -0.00153 -0.00153 0.94920 D38 -3.09610 0.00003 0.00000 -0.00110 -0.00110 -3.09719 D39 0.93881 0.00002 0.00000 -0.00104 -0.00104 0.93777 D40 -1.16507 0.00004 0.00000 -0.00067 -0.00067 -1.16574 D41 1.13416 0.00002 0.00000 -0.00141 -0.00141 1.13274 D42 -1.11412 0.00001 0.00000 -0.00136 -0.00136 -1.11548 D43 3.06518 0.00003 0.00000 -0.00098 -0.00098 3.06420 D44 2.74764 -0.00001 0.00000 -0.00405 -0.00405 2.74359 D45 -1.51344 -0.00003 0.00000 -0.00427 -0.00427 -1.51770 D46 0.56838 -0.00002 0.00000 -0.00413 -0.00413 0.56424 D47 0.97543 0.00000 0.00000 -0.00336 -0.00336 0.97207 D48 2.99754 -0.00001 0.00000 -0.00358 -0.00358 2.99396 D49 -1.20383 0.00000 0.00000 -0.00345 -0.00345 -1.20728 D50 -0.79494 -0.00001 0.00000 -0.00297 -0.00297 -0.79791 D51 1.22717 -0.00002 0.00000 -0.00319 -0.00319 1.22398 D52 -2.97420 -0.00001 0.00000 -0.00306 -0.00306 -2.97726 D53 -0.00139 0.00002 0.00000 0.00235 0.00235 0.00096 D54 1.79509 0.00002 0.00000 0.00136 0.00135 1.79645 D55 -1.76214 0.00002 0.00000 0.00141 0.00141 -1.76073 D56 -1.79742 0.00000 0.00000 0.00247 0.00247 -1.79495 D57 -0.00093 0.00001 0.00000 0.00147 0.00147 0.00054 D58 2.72502 0.00000 0.00000 0.00153 0.00153 2.72654 D59 1.76029 0.00001 0.00000 0.00131 0.00132 1.76161 D60 -2.72641 0.00002 0.00000 0.00032 0.00031 -2.72609 D61 -0.00046 0.00001 0.00000 0.00037 0.00037 -0.00009 D62 1.83567 -0.00002 0.00000 -0.00042 -0.00042 1.83525 D63 -1.29511 -0.00001 0.00000 -0.00063 -0.00063 -1.29574 D64 -2.84422 -0.00001 0.00000 -0.00149 -0.00149 -2.84571 D65 0.30818 -0.00001 0.00000 -0.00170 -0.00169 0.30648 D66 -0.08707 -0.00001 0.00000 -0.00033 -0.00033 -0.08740 D67 3.06533 0.00000 0.00000 -0.00054 -0.00054 3.06479 D68 -1.83511 0.00001 0.00000 -0.00031 -0.00031 -1.83542 D69 1.29545 0.00002 0.00000 0.00020 0.00020 1.29564 D70 0.08783 -0.00001 0.00000 -0.00028 -0.00028 0.08755 D71 -3.06480 0.00000 0.00000 0.00022 0.00022 -3.06457 D72 2.84545 -0.00001 0.00000 -0.00007 -0.00007 2.84538 D73 -0.30718 0.00001 0.00000 0.00044 0.00044 -0.30674 D74 -0.00363 0.00002 0.00000 0.00486 0.00486 0.00123 D75 2.17175 0.00000 0.00000 0.00486 0.00486 2.17660 D76 -2.06570 0.00000 0.00000 0.00492 0.00492 -2.06078 D77 -2.17868 0.00000 0.00000 0.00452 0.00452 -2.17416 D78 -0.00330 -0.00002 0.00000 0.00452 0.00452 0.00122 D79 2.04244 -0.00001 0.00000 0.00458 0.00458 2.04702 D80 2.05845 0.00000 0.00000 0.00484 0.00484 2.06328 D81 -2.04936 -0.00002 0.00000 0.00483 0.00483 -2.04452 D82 -0.00362 -0.00001 0.00000 0.00489 0.00489 0.00128 D83 0.14637 0.00000 0.00000 0.00014 0.00014 0.14651 D84 -3.00485 0.00000 0.00000 0.00033 0.00033 -3.00452 D85 -0.14666 0.00001 0.00000 0.00010 0.00010 -0.14656 D86 3.00476 0.00000 0.00000 -0.00036 -0.00036 3.00441 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.009493 0.001800 NO RMS Displacement 0.002017 0.001200 NO Predicted change in Energy=-6.509430D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902068 -0.659546 1.484927 2 6 0 1.348138 -1.325062 0.372660 3 6 0 1.291520 1.394475 0.341815 4 6 0 0.873311 0.736265 1.469138 5 1 0 0.371692 -1.190055 2.250986 6 1 0 0.321214 1.261492 2.223399 7 6 0 -0.269839 -0.698964 -1.030031 8 1 0 0.145043 -1.338377 -1.773954 9 6 0 -0.298875 0.670846 -1.044650 10 1 0 0.088454 1.311310 -1.802412 11 1 0 1.108575 2.449122 0.253582 12 1 0 1.209243 -2.388088 0.307725 13 6 0 2.423658 0.828425 -0.495492 14 1 0 2.373925 1.204360 -1.508515 15 1 0 3.348093 1.202518 -0.068118 16 6 0 2.456723 -0.731295 -0.477015 17 1 0 2.424710 -1.132994 -1.480821 18 1 0 3.395470 -1.055470 -0.040149 19 6 0 -1.367074 -1.174846 -0.156980 20 6 0 -1.415802 1.118382 -0.181519 21 8 0 -1.936066 -0.033613 0.406461 22 8 0 -1.756015 -2.273773 0.090648 23 8 0 -1.851162 2.204875 0.042560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370776 0.000000 3 C 2.382725 2.720301 0.000000 4 C 1.396197 2.382602 1.370765 0.000000 5 H 1.072187 2.121269 3.342276 2.138602 0.000000 6 H 2.138485 3.342165 2.121210 1.072186 2.452222 7 C 2.774876 2.231007 2.949964 3.100407 3.379024 8 H 3.413826 2.460806 3.641342 3.918184 4.034044 9 C 3.100156 2.950435 2.230533 2.774424 3.843673 10 H 3.918270 3.642554 2.460080 3.413168 4.771487 11 H 3.350026 3.783653 1.074027 2.113481 4.216186 12 H 2.113768 1.074027 3.783611 3.350121 2.431674 13 C 2.907121 2.558893 1.517641 2.504365 3.978438 14 H 3.821152 3.314971 2.152085 3.367102 4.886308 15 H 3.444165 3.253116 2.105799 2.950440 4.467842 16 C 2.504259 1.517718 2.558726 2.906620 3.464073 17 H 3.367232 2.152043 3.315754 3.821417 4.259639 18 H 2.949520 2.105863 3.251882 3.442318 3.796136 19 C 2.847877 2.770463 3.730728 3.363916 2.970158 20 C 3.363123 3.730536 2.771227 2.847933 3.800144 21 O 3.099981 3.529161 3.530003 3.100741 3.172597 22 O 3.408101 3.258121 4.775625 4.227756 3.220038 23 O 4.226773 4.775452 3.259256 3.408034 4.619933 6 7 8 9 10 6 H 0.000000 7 C 3.844156 0.000000 8 H 4.771707 1.065082 0.000000 9 C 3.378389 1.370195 2.183100 0.000000 10 H 4.032841 2.183151 2.650445 1.065092 0.000000 11 H 2.431168 3.668532 4.402777 2.613156 2.561713 12 H 4.216376 2.613506 2.562772 3.668843 4.403907 13 C 3.464128 3.142224 3.394346 2.781832 2.719264 14 H 4.259585 3.292579 3.391738 2.764718 2.306771 15 H 3.796910 4.198850 4.430074 3.812698 3.693895 16 C 3.977918 2.782268 2.719277 3.143490 3.396706 17 H 4.886666 2.766259 2.307594 3.295754 3.396489 18 H 4.465760 3.813326 3.694780 4.199688 4.432108 19 C 3.801613 1.480746 2.219876 2.309889 3.317677 20 C 2.970073 2.309968 3.317794 1.480814 2.219752 21 O 3.173936 2.298372 3.284454 2.298343 3.284299 22 O 4.621862 2.438168 2.822362 3.476052 4.454050 23 O 3.219511 3.476106 4.454121 2.438210 2.822142 11 12 13 14 15 11 H 0.000000 12 H 4.838560 0.000000 13 C 2.217479 3.530710 0.000000 14 H 2.501106 4.190572 1.081673 0.000000 15 H 2.583206 4.196235 1.084977 1.738893 0.000000 16 C 3.530768 2.217428 1.560179 2.194905 2.168264 17 H 4.191887 2.500304 2.195003 2.338069 2.881490 18 H 4.195037 2.583888 2.168137 2.882098 2.258658 19 C 4.408009 2.885362 4.300853 4.634905 5.281341 20 C 2.886635 4.407442 3.863173 4.016260 4.765988 21 O 3.931562 3.930173 4.534735 4.876036 5.447530 22 O 5.526134 2.975390 5.238020 5.631264 6.177518 23 O 2.977286 5.525550 4.523074 4.610664 5.296152 16 17 18 19 20 16 C 0.000000 17 H 1.081672 0.000000 18 H 1.084983 1.738943 0.000000 19 C 3.862718 4.016458 4.765473 0.000000 20 C 4.301752 4.637501 5.281473 2.293877 0.000000 21 O 4.534742 4.877175 5.446919 1.394141 1.394090 22 O 4.522018 4.609702 5.295203 1.191736 3.420020 23 O 5.239172 5.634283 6.177689 3.420040 1.191729 21 22 23 21 O 0.000000 22 O 2.269465 0.000000 23 O 2.269463 4.479917 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 0.817302 -0.697294 1.434201 2 6 0 1.253887 -1.359877 0.316434 3 6 0 1.254084 1.360423 0.315093 4 6 0 0.817706 0.698903 1.433556 5 1 0 0.272900 -1.224887 2.192394 6 1 0 0.273638 1.227334 2.191404 7 6 0 -0.345021 -0.684951 -1.085479 8 1 0 0.059442 -1.324783 -1.834761 9 6 0 -0.345443 0.685245 -1.085239 10 1 0 0.058202 1.325661 -1.834478 11 1 0 1.093516 2.419555 0.237693 12 1 0 1.093130 -2.419004 0.239359 13 6 0 2.377546 0.779967 -0.524036 14 1 0 2.339744 1.167823 -1.533073 15 1 0 3.307846 1.130016 -0.089085 16 6 0 2.378023 -0.780211 -0.522477 17 1 0 2.341693 -1.170244 -1.530728 18 1 0 3.308041 -1.128640 -0.085611 19 6 0 -1.455448 -1.147255 -0.221861 20 6 0 -1.456272 1.146621 -0.221526 21 8 0 -2.002798 -0.000566 0.351847 22 8 0 -1.868202 -2.240441 0.012261 23 8 0 -1.869793 2.239476 0.012753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366467 0.8949192 0.6724721 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 824.6753776080 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= 2.91D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000238 0.000010 -0.000188 Ang= 0.03 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) = -605.610368161 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000028805 0.000034881 -0.000021363 2 6 -0.000009992 0.000007966 -0.000023312 3 6 -0.000066065 0.000044605 0.000005463 4 6 -0.000029201 -0.000087256 0.000038931 5 1 0.000001951 0.000005742 0.000001396 6 1 0.000007052 0.000011433 0.000002335 7 6 0.000019260 -0.000025559 0.000027531 8 1 -0.000006207 -0.000000650 -0.000001351 9 6 0.000010685 0.000067062 -0.000009887 10 1 0.000004828 -0.000017104 -0.000006963 11 1 0.000014967 0.000004939 -0.000033763 12 1 -0.000009692 0.000004046 0.000003268 13 6 0.000017963 -0.000014889 -0.000012006 14 1 -0.000007907 0.000016862 0.000003942 15 1 0.000009860 -0.000018889 0.000000843 16 6 0.000013557 0.000001003 0.000021749 17 1 0.000001394 0.000008301 -0.000001414 18 1 -0.000002550 -0.000007756 -0.000000210 19 6 -0.000020945 0.000002833 -0.000012779 20 6 0.000010813 -0.000037530 -0.000019042 21 8 -0.000003655 -0.000002729 0.000022072 22 8 0.000004946 0.000001007 0.000004141 23 8 0.000010132 0.000001682 0.000010419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087256 RMS 0.000022123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039407 RMS 0.000008765 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 13 15 16 18 19 20 21 22 23 24 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04938 0.00104 0.00482 0.01151 0.01294 Eigenvalues --- 0.01615 0.01735 0.01987 0.02213 0.02506 Eigenvalues --- 0.02909 0.03050 0.03316 0.04051 0.04400 Eigenvalues --- 0.04601 0.04650 0.04705 0.04892 0.04920 Eigenvalues --- 0.05293 0.05535 0.05605 0.06269 0.07774 Eigenvalues --- 0.07843 0.08257 0.09075 0.09146 0.09460 Eigenvalues --- 0.10249 0.11988 0.12640 0.12862 0.13403 Eigenvalues --- 0.17402 0.18146 0.21377 0.21856 0.23712 Eigenvalues --- 0.25012 0.25421 0.25992 0.27300 0.32740 Eigenvalues --- 0.33581 0.36715 0.37048 0.37808 0.37832 Eigenvalues --- 0.38049 0.38071 0.38217 0.38354 0.38451 Eigenvalues --- 0.40238 0.40284 0.43168 0.44029 0.46638 Eigenvalues --- 0.63762 1.03508 1.04946 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D3 D6 1 0.57460 0.55259 -0.14240 -0.13429 -0.12872 D20 D58 D34 R13 D33 1 0.12784 0.12550 0.12356 -0.12293 0.12286 RFO step: Lambda0=2.156091466D-08 Lambda=-1.59635661D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058450 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59039 -0.00001 0.00000 -0.00001 -0.00001 2.59038 R2 2.63843 -0.00004 0.00000 0.00000 0.00000 2.63843 R3 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R4 4.21599 -0.00001 0.00000 -0.00009 -0.00009 4.21590 R5 2.02962 0.00000 0.00000 0.00000 0.00000 2.02961 R6 2.86807 0.00000 0.00000 -0.00005 -0.00005 2.86802 R7 2.59037 0.00004 0.00000 -0.00001 -0.00001 2.59036 R8 4.21510 -0.00002 0.00000 0.00070 0.00070 4.21580 R9 2.02962 0.00001 0.00000 0.00000 0.00000 2.02961 R10 2.86793 0.00003 0.00000 0.00012 0.00012 2.86805 R11 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R12 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R13 2.58929 0.00002 0.00000 -0.00001 -0.00001 2.58929 R14 2.79820 0.00001 0.00000 0.00004 0.00004 2.79824 R15 2.01273 0.00000 0.00000 -0.00002 -0.00002 2.01271 R16 2.79833 -0.00002 0.00000 -0.00008 -0.00008 2.79825 R17 2.04406 0.00000 0.00000 0.00000 0.00000 2.04407 R18 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R19 2.94831 0.00000 0.00000 -0.00002 -0.00002 2.94829 R20 2.04406 0.00000 0.00000 0.00000 0.00000 2.04407 R21 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R22 2.63454 0.00000 0.00000 -0.00004 -0.00004 2.63450 R23 2.25206 0.00000 0.00000 0.00000 0.00000 2.25205 R24 2.63445 0.00001 0.00000 0.00004 0.00004 2.63448 R25 2.25204 0.00000 0.00000 0.00001 0.00001 2.25205 A1 2.07475 0.00002 0.00000 0.00013 0.00013 2.07488 A2 2.09496 0.00000 0.00000 -0.00005 -0.00005 2.09491 A3 2.08581 -0.00002 0.00000 -0.00009 -0.00009 2.08572 A4 1.70915 0.00000 0.00000 -0.00002 -0.00002 1.70913 A5 2.08002 0.00000 0.00000 -0.00009 -0.00009 2.07993 A6 2.09672 0.00000 0.00000 0.00007 0.00007 2.09679 A7 1.71728 0.00000 0.00000 -0.00002 -0.00002 1.71726 A8 1.63880 0.00001 0.00000 0.00003 0.00003 1.63882 A9 2.03513 0.00000 0.00000 0.00003 0.00003 2.03516 A10 1.70912 0.00000 0.00000 0.00004 0.00004 1.70916 A11 2.07957 0.00002 0.00000 0.00040 0.00040 2.07997 A12 2.09697 -0.00001 0.00000 -0.00017 -0.00017 2.09680 A13 1.71737 0.00000 0.00000 -0.00014 -0.00014 1.71723 A14 1.63880 0.00000 0.00000 -0.00003 -0.00003 1.63877 A15 2.03532 -0.00001 0.00000 -0.00019 -0.00019 2.03513 A16 2.07494 -0.00001 0.00000 -0.00007 -0.00007 2.07487 A17 2.08562 0.00001 0.00000 0.00010 0.00010 2.08572 A18 2.09488 0.00000 0.00000 0.00002 0.00002 2.09491 A19 1.55897 0.00000 0.00000 -0.00012 -0.00012 1.55884 A20 1.87825 0.00000 0.00000 -0.00004 -0.00004 1.87821 A21 1.64737 0.00000 0.00000 0.00021 0.00021 1.64759 A22 2.21552 0.00000 0.00000 0.00002 0.00002 2.21554 A23 2.10310 0.00000 0.00000 -0.00004 -0.00004 2.10307 A24 1.88796 0.00000 0.00000 0.00001 0.00001 1.88797 A25 1.87820 0.00000 0.00000 0.00002 0.00002 1.87823 A26 1.55865 0.00001 0.00000 0.00018 0.00018 1.55883 A27 1.64832 -0.00001 0.00000 -0.00068 -0.00068 1.64764 A28 2.21560 0.00000 0.00000 -0.00003 -0.00003 2.21556 A29 1.88799 -0.00001 0.00000 -0.00003 -0.00003 1.88796 A30 2.10279 0.00002 0.00000 0.00024 0.00024 2.10303 A31 1.93133 -0.00001 0.00000 -0.00014 -0.00014 1.93119 A32 1.86469 0.00001 0.00000 0.00002 0.00002 1.86471 A33 1.96291 0.00000 0.00000 0.00009 0.00009 1.96300 A34 1.86319 0.00000 0.00000 0.00005 0.00005 1.86324 A35 1.93854 0.00001 0.00000 0.00009 0.00009 1.93863 A36 1.89861 -0.00001 0.00000 -0.00012 -0.00012 1.89848 A37 1.96304 0.00000 0.00000 -0.00005 -0.00005 1.96299 A38 1.93118 0.00000 0.00000 0.00005 0.00005 1.93123 A39 1.86468 0.00000 0.00000 0.00000 0.00000 1.86468 A40 1.93868 -0.00001 0.00000 -0.00004 -0.00004 1.93864 A41 1.89843 0.00001 0.00000 0.00006 0.00006 1.89848 A42 1.86326 0.00000 0.00000 -0.00002 -0.00002 1.86323 A43 1.85213 0.00000 0.00000 0.00000 0.00000 1.85213 A44 2.29255 0.00000 0.00000 -0.00003 -0.00003 2.29252 A45 2.13846 0.00000 0.00000 0.00003 0.00003 2.13849 A46 1.85207 0.00002 0.00000 0.00006 0.00006 1.85213 A47 2.29252 -0.00001 0.00000 -0.00002 -0.00002 2.29250 A48 2.13854 -0.00001 0.00000 -0.00004 -0.00004 2.13850 A49 1.93229 -0.00001 0.00000 -0.00005 -0.00005 1.93224 D1 -1.13108 0.00000 0.00000 0.00001 0.00001 -1.13107 D2 -2.95097 0.00001 0.00000 0.00006 0.00006 -2.95091 D3 0.60056 0.00001 0.00000 0.00004 0.00004 0.60060 D4 1.75885 0.00000 0.00000 -0.00008 -0.00008 1.75877 D5 -0.06104 0.00000 0.00000 -0.00002 -0.00002 -0.06106 D6 -2.79270 0.00001 0.00000 -0.00004 -0.00004 -2.79274 D7 0.00048 0.00000 0.00000 -0.00039 -0.00039 0.00010 D8 2.89139 0.00000 0.00000 -0.00017 -0.00017 2.89122 D9 -2.89079 0.00000 0.00000 -0.00031 -0.00031 -2.89110 D10 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00002 D11 -3.05429 0.00000 0.00000 0.00069 0.00069 -3.05360 D12 0.98062 0.00000 0.00000 0.00072 0.00072 0.98135 D13 -0.95046 0.00000 0.00000 0.00065 0.00065 -0.94982 D14 -0.93889 0.00000 0.00000 0.00058 0.00058 -0.93830 D15 3.09602 0.00000 0.00000 0.00062 0.00062 3.09664 D16 1.16494 0.00000 0.00000 0.00054 0.00054 1.16548 D17 1.11416 0.00000 0.00000 0.00062 0.00062 1.11478 D18 -1.13411 0.00001 0.00000 0.00065 0.00065 -1.13346 D19 -3.06520 0.00000 0.00000 0.00058 0.00058 -3.06462 D20 -0.56601 0.00000 0.00000 0.00077 0.00077 -0.56524 D21 -2.74551 0.00000 0.00000 0.00082 0.00082 -2.74470 D22 1.51578 0.00000 0.00000 0.00082 0.00082 1.51660 D23 1.20549 0.00000 0.00000 0.00078 0.00078 1.20627 D24 -0.97401 0.00000 0.00000 0.00082 0.00082 -0.97319 D25 -2.99590 0.00000 0.00000 0.00082 0.00082 -2.99508 D26 2.97533 0.00000 0.00000 0.00078 0.00078 2.97611 D27 0.79583 0.00000 0.00000 0.00082 0.00082 0.79665 D28 -1.22606 0.00000 0.00000 0.00082 0.00082 -1.22524 D29 1.13101 0.00000 0.00000 -0.00001 -0.00001 1.13099 D30 -1.75854 -0.00001 0.00000 -0.00024 -0.00024 -1.75878 D31 2.95086 0.00001 0.00000 -0.00004 -0.00004 2.95082 D32 0.06131 0.00000 0.00000 -0.00026 -0.00026 0.06105 D33 -0.60068 0.00000 0.00000 0.00004 0.00004 -0.60064 D34 2.79296 0.00000 0.00000 -0.00019 -0.00019 2.79277 D35 -0.98225 0.00002 0.00000 0.00079 0.00079 -0.98146 D36 3.05271 0.00002 0.00000 0.00075 0.00075 3.05346 D37 0.94920 0.00000 0.00000 0.00052 0.00052 0.94972 D38 -3.09719 -0.00001 0.00000 0.00040 0.00040 -3.09680 D39 0.93777 -0.00001 0.00000 0.00036 0.00036 0.93813 D40 -1.16574 -0.00002 0.00000 0.00012 0.00012 -1.16561 D41 1.13274 0.00000 0.00000 0.00062 0.00062 1.13336 D42 -1.11548 0.00000 0.00000 0.00058 0.00058 -1.11491 D43 3.06420 -0.00001 0.00000 0.00034 0.00034 3.06454 D44 2.74359 0.00001 0.00000 0.00084 0.00084 2.74443 D45 -1.51770 0.00001 0.00000 0.00085 0.00085 -1.51685 D46 0.56424 0.00000 0.00000 0.00076 0.00076 0.56501 D47 0.97207 0.00001 0.00000 0.00085 0.00085 0.97292 D48 2.99396 0.00001 0.00000 0.00085 0.00085 2.99481 D49 -1.20728 0.00000 0.00000 0.00077 0.00077 -1.20651 D50 -0.79791 0.00001 0.00000 0.00105 0.00105 -0.79686 D51 1.22398 0.00001 0.00000 0.00105 0.00105 1.22504 D52 -2.97726 0.00000 0.00000 0.00097 0.00097 -2.97628 D53 0.00096 -0.00001 0.00000 -0.00090 -0.00090 0.00007 D54 1.79645 0.00000 0.00000 -0.00066 -0.00066 1.79579 D55 -1.76073 0.00001 0.00000 -0.00014 -0.00014 -1.76087 D56 -1.79495 -0.00001 0.00000 -0.00071 -0.00071 -1.79566 D57 0.00054 0.00000 0.00000 -0.00047 -0.00047 0.00007 D58 2.72654 0.00000 0.00000 0.00005 0.00005 2.72659 D59 1.76161 -0.00001 0.00000 -0.00067 -0.00067 1.76093 D60 -2.72609 0.00000 0.00000 -0.00043 -0.00043 -2.72653 D61 -0.00009 0.00001 0.00000 0.00009 0.00009 0.00000 D62 1.83525 -0.00001 0.00000 -0.00006 -0.00006 1.83519 D63 -1.29574 0.00000 0.00000 0.00006 0.00006 -1.29569 D64 -2.84571 -0.00001 0.00000 -0.00008 -0.00008 -2.84578 D65 0.30648 0.00000 0.00000 0.00004 0.00004 0.30652 D66 -0.08740 -0.00001 0.00000 -0.00010 -0.00010 -0.08750 D67 3.06479 0.00000 0.00000 0.00001 0.00001 3.06481 D68 -1.83542 0.00000 0.00000 0.00019 0.00019 -1.83522 D69 1.29564 0.00000 0.00000 -0.00002 -0.00002 1.29562 D70 0.08755 0.00000 0.00000 -0.00004 -0.00004 0.08750 D71 -3.06457 -0.00001 0.00000 -0.00026 -0.00026 -3.06483 D72 2.84538 0.00000 0.00000 0.00037 0.00037 2.84575 D73 -0.30674 -0.00001 0.00000 0.00015 0.00015 -0.30659 D74 0.00123 0.00000 0.00000 -0.00105 -0.00105 0.00017 D75 2.17660 0.00000 0.00000 -0.00105 -0.00105 2.17556 D76 -2.06078 0.00000 0.00000 -0.00106 -0.00106 -2.06184 D77 -2.17416 0.00001 0.00000 -0.00101 -0.00101 -2.17517 D78 0.00122 0.00000 0.00000 -0.00100 -0.00100 0.00022 D79 2.04702 0.00001 0.00000 -0.00102 -0.00102 2.04601 D80 2.06328 0.00000 0.00000 -0.00105 -0.00105 2.06223 D81 -2.04452 0.00000 0.00000 -0.00105 -0.00105 -2.04557 D82 0.00128 0.00000 0.00000 -0.00106 -0.00106 0.00022 D83 0.14651 0.00001 0.00000 0.00006 0.00006 0.14658 D84 -3.00452 0.00000 0.00000 -0.00004 -0.00004 -3.00455 D85 -0.14656 0.00000 0.00000 -0.00002 -0.00002 -0.14658 D86 3.00441 0.00000 0.00000 0.00017 0.00017 3.00458 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002446 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-6.903738D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902230 -0.659683 1.484794 2 6 0 1.348324 -1.325036 0.372444 3 6 0 1.291213 1.394559 0.342030 4 6 0 0.872974 0.736120 1.469204 5 1 0 0.372079 -1.190402 2.250864 6 1 0 0.320713 1.261133 2.223495 7 6 0 -0.270054 -0.699388 -1.029908 8 1 0 0.144562 -1.339236 -1.773605 9 6 0 -0.298843 0.670416 -1.045154 10 1 0 0.088816 1.310435 -1.803110 11 1 0 1.108096 2.449143 0.253441 12 1 0 1.209649 -2.388094 0.307570 13 6 0 2.423762 0.828703 -0.494972 14 1 0 2.374619 1.205346 -1.507763 15 1 0 3.348050 1.202283 -0.066824 16 6 0 2.456597 -0.731023 -0.477417 17 1 0 2.424045 -1.132099 -1.481457 18 1 0 3.395489 -1.055654 -0.041207 19 6 0 -1.367252 -1.174683 -0.156456 20 6 0 -1.415458 1.118506 -0.181978 21 8 0 -1.935862 -0.033120 0.406645 22 8 0 -1.756314 -2.273442 0.091723 23 8 0 -1.850431 2.205203 0.041888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370772 0.000000 3 C 2.382672 2.720364 0.000000 4 C 1.396197 2.382689 1.370761 0.000000 5 H 1.072187 2.121236 3.342226 2.138545 0.000000 6 H 2.138545 3.342251 2.121222 1.072187 2.452225 7 C 2.774806 2.230957 2.950318 3.100445 3.378889 8 H 3.413651 2.460644 3.642026 3.918354 4.033641 9 C 3.100383 2.950352 2.230906 2.774792 3.844023 10 H 3.918331 3.642128 2.460581 3.413617 4.771700 11 H 3.350136 3.783689 1.074024 2.113719 4.216362 12 H 2.113709 1.074026 3.783689 3.350143 2.431538 13 C 2.906859 2.558822 1.517707 2.504297 3.978166 14 H 3.821212 3.315312 2.152047 3.367112 4.886415 15 H 3.443323 3.252569 2.105875 2.950032 4.466880 16 C 2.504280 1.517690 2.558849 2.906838 3.464067 17 H 3.367157 2.152057 3.315481 3.821318 4.259599 18 H 2.949883 2.105839 3.252444 3.443091 3.796412 19 C 2.847713 2.770684 3.730540 3.363414 2.969968 20 C 3.363295 3.730518 2.770714 2.847725 3.800666 21 O 3.099960 3.529319 3.529370 3.100052 3.172859 22 O 3.407744 3.258382 4.775385 4.227065 3.219460 23 O 4.226901 4.775342 3.258398 3.407693 4.620526 6 7 8 9 10 6 H 0.000000 7 C 3.844122 0.000000 8 H 4.771766 1.065081 0.000000 9 C 3.378885 1.370192 2.183106 0.000000 10 H 4.033579 2.183121 2.650421 1.065082 0.000000 11 H 2.431554 3.668723 4.403309 2.613369 2.562224 12 H 4.216376 2.613445 2.562382 3.668773 4.403447 13 C 3.464084 3.142907 3.395529 2.782146 2.719423 14 H 4.259569 3.294033 3.393925 2.765422 2.307199 15 H 3.796550 4.199352 4.431112 3.813115 3.694454 16 C 3.978142 2.782242 2.719473 3.143057 3.395791 17 H 4.886536 2.765737 2.307444 3.294472 3.394514 18 H 4.466612 3.813221 3.694611 4.199443 4.431339 19 C 3.800868 1.480766 2.219871 2.309908 3.317743 20 C 2.970005 2.309907 3.317745 1.480772 2.219853 21 O 3.173038 2.298372 3.284447 2.298372 3.284430 22 O 4.620792 2.438169 2.822325 3.476063 4.454107 23 O 3.219402 3.476059 4.454106 2.438167 2.822288 11 12 13 14 15 11 H 0.000000 12 H 4.838606 0.000000 13 C 2.217414 3.530712 0.000000 14 H 2.500590 4.191110 1.081675 0.000000 15 H 2.583529 4.195681 1.084979 1.738931 0.000000 16 C 3.530732 2.217424 1.560170 2.194962 2.168167 17 H 4.191288 2.500580 2.194971 2.338116 2.881721 18 H 4.195544 2.583590 2.168169 2.881855 2.258581 19 C 4.407662 2.885845 4.301155 4.635965 5.281295 20 C 2.885916 4.407616 3.862844 4.016209 4.765635 21 O 3.930749 3.930643 4.534532 4.876372 5.447028 22 O 5.525741 2.976016 5.238373 5.632489 6.177405 23 O 2.976096 5.525672 4.522356 4.610009 5.295458 16 17 18 19 20 16 C 0.000000 17 H 1.081674 0.000000 18 H 1.084981 1.738927 0.000000 19 C 3.862858 4.016388 4.765621 0.000000 20 C 4.301261 4.636340 5.281287 2.293838 0.000000 21 O 4.534570 4.876625 5.446967 1.394119 1.394109 22 O 4.522344 4.610093 5.295446 1.191735 3.420001 23 O 5.238472 5.632878 6.177360 3.420005 1.191734 21 22 23 21 O 0.000000 22 O 2.269461 0.000000 23 O 2.269458 4.479911 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 0.817296 -0.698012 1.433867 2 6 0 1.253878 -1.360160 0.315845 3 6 0 1.253887 1.360205 0.315718 4 6 0 0.817357 0.698185 1.433822 5 1 0 0.273027 -1.225978 2.191896 6 1 0 0.273150 1.226247 2.191829 7 6 0 -0.345310 -0.685095 -1.085602 8 1 0 0.058834 -1.325187 -1.834833 9 6 0 -0.345330 0.685097 -1.085594 10 1 0 0.058739 1.325234 -1.834830 11 1 0 1.093269 2.419323 0.238261 12 1 0 1.093226 -2.419283 0.238520 13 6 0 2.377731 0.780048 -0.523225 14 1 0 2.340616 1.168892 -1.531909 15 1 0 3.307892 1.129349 -0.087369 16 6 0 2.377806 -0.780123 -0.523039 17 1 0 2.340948 -1.169224 -1.531633 18 1 0 3.307906 -1.129232 -0.086897 19 6 0 -1.455774 -1.146943 -0.221755 20 6 0 -1.455817 1.146895 -0.221739 21 8 0 -2.002630 -0.000032 0.351928 22 8 0 -1.868780 -2.239985 0.012589 23 8 0 -1.868834 2.239926 0.012630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366177 0.8949874 0.6725183 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 824.6829522492 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= 2.91D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 0.000009 0.000088 Ang= -0.01 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) = -605.610368227 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 0.000010961 0.000011877 -0.000006919 2 6 -0.000011016 0.000001845 0.000007815 3 6 0.000003321 -0.000002060 -0.000010597 4 6 -0.000002585 -0.000017923 -0.000001901 5 1 -0.000000579 0.000000352 -0.000000655 6 1 -0.000001526 -0.000000841 -0.000000479 7 6 0.000010744 -0.000000817 0.000006838 8 1 -0.000001108 -0.000000280 -0.000001202 9 6 0.000001522 0.000005606 0.000007149 10 1 0.000000493 -0.000003621 -0.000001529 11 1 -0.000004714 -0.000000211 0.000002889 12 1 -0.000005773 0.000001286 -0.000001810 13 6 0.000000334 -0.000000344 -0.000003121 14 1 0.000003130 0.000001010 0.000000858 15 1 -0.000000263 -0.000000141 0.000000641 16 6 0.000002210 0.000003889 0.000001620 17 1 -0.000000788 -0.000000047 -0.000000091 18 1 0.000000723 0.000001127 -0.000000402 19 6 -0.000003972 -0.000004638 0.000002118 20 6 0.000002798 0.000004233 0.000003018 21 8 -0.000001142 -0.000002668 -0.000001965 22 8 0.000000190 0.000001159 -0.000001046 23 8 -0.000002959 0.000001207 -0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017923 RMS 0.000004574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014683 RMS 0.000002212 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 13 15 16 18 19 20 21 22 23 24 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04689 0.00048 0.00488 0.01157 0.01298 Eigenvalues --- 0.01603 0.01744 0.02009 0.02215 0.02494 Eigenvalues --- 0.02886 0.03032 0.03330 0.04062 0.04374 Eigenvalues --- 0.04601 0.04697 0.04707 0.04917 0.04934 Eigenvalues --- 0.05291 0.05536 0.05614 0.06262 0.07785 Eigenvalues --- 0.07834 0.08255 0.09076 0.09145 0.09465 Eigenvalues --- 0.10215 0.11991 0.12646 0.12861 0.13411 Eigenvalues --- 0.17406 0.18146 0.21391 0.21863 0.23726 Eigenvalues --- 0.25017 0.25417 0.25995 0.27315 0.32740 Eigenvalues --- 0.33583 0.36715 0.37049 0.37808 0.37833 Eigenvalues --- 0.38050 0.38071 0.38218 0.38354 0.38452 Eigenvalues --- 0.40241 0.40285 0.43217 0.44182 0.46685 Eigenvalues --- 0.63843 1.03509 1.04947 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D3 D58 1 0.56959 0.55459 -0.13953 -0.13323 0.13014 D6 D34 R13 D20 D33 1 -0.12898 0.12540 -0.12395 0.12381 0.12371 RFO step: Lambda0=2.293587591D-09 Lambda=-1.12910846D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032523 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59038 -0.00001 0.00000 -0.00006 -0.00006 2.59032 R2 2.63843 -0.00001 0.00000 0.00000 0.00000 2.63843 R3 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R4 4.21590 -0.00001 0.00000 0.00008 0.00008 4.21598 R5 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R6 2.86802 0.00000 0.00000 0.00004 0.00004 2.86806 R7 2.59036 0.00000 0.00000 -0.00004 -0.00004 2.59032 R8 4.21580 -0.00001 0.00000 0.00016 0.00016 4.21596 R9 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R10 2.86805 0.00000 0.00000 -0.00004 -0.00004 2.86801 R11 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R12 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R13 2.58929 0.00000 0.00000 -0.00004 -0.00004 2.58924 R14 2.79824 0.00000 0.00000 0.00003 0.00003 2.79827 R15 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R16 2.79825 0.00000 0.00000 0.00001 0.00001 2.79826 R17 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R18 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R19 2.94829 0.00000 0.00000 0.00002 0.00002 2.94831 R20 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R21 2.05032 0.00000 0.00000 0.00000 0.00000 2.05031 R22 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R23 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 R24 2.63448 0.00000 0.00000 0.00002 0.00002 2.63451 R25 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 A1 2.07488 0.00000 0.00000 0.00002 0.00002 2.07490 A2 2.09491 0.00000 0.00000 -0.00003 -0.00003 2.09489 A3 2.08572 0.00000 0.00000 -0.00002 -0.00002 2.08569 A4 1.70913 0.00000 0.00000 -0.00006 -0.00006 1.70906 A5 2.07993 0.00000 0.00000 0.00001 0.00001 2.07995 A6 2.09679 0.00000 0.00000 0.00005 0.00005 2.09683 A7 1.71726 0.00000 0.00000 -0.00002 -0.00002 1.71724 A8 1.63882 0.00000 0.00000 -0.00010 -0.00010 1.63873 A9 2.03516 0.00000 0.00000 0.00001 0.00001 2.03518 A10 1.70916 0.00000 0.00000 -0.00004 -0.00004 1.70912 A11 2.07997 0.00000 0.00000 -0.00009 -0.00009 2.07988 A12 2.09680 0.00000 0.00000 -0.00006 -0.00006 2.09674 A13 1.71723 0.00000 0.00000 -0.00007 -0.00007 1.71716 A14 1.63877 0.00001 0.00000 0.00010 0.00010 1.63887 A15 2.03513 0.00000 0.00000 0.00016 0.00016 2.03529 A16 2.07487 0.00000 0.00000 0.00003 0.00003 2.07490 A17 2.08572 0.00000 0.00000 -0.00004 -0.00004 2.08568 A18 2.09491 0.00000 0.00000 0.00001 0.00001 2.09492 A19 1.55884 0.00000 0.00000 -0.00015 -0.00015 1.55870 A20 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A21 1.64759 0.00000 0.00000 0.00017 0.00017 1.64775 A22 2.21554 0.00000 0.00000 0.00002 0.00002 2.21555 A23 2.10307 0.00000 0.00000 -0.00002 -0.00002 2.10304 A24 1.88797 0.00000 0.00000 0.00000 0.00000 1.88798 A25 1.87823 0.00000 0.00000 0.00000 0.00000 1.87823 A26 1.55883 0.00000 0.00000 0.00001 0.00001 1.55883 A27 1.64764 0.00000 0.00000 -0.00010 -0.00010 1.64755 A28 2.21556 0.00000 0.00000 -0.00005 -0.00005 2.21551 A29 1.88796 0.00000 0.00000 0.00002 0.00002 1.88799 A30 2.10303 0.00000 0.00000 0.00007 0.00007 2.10309 A31 1.93119 0.00000 0.00000 0.00007 0.00007 1.93127 A32 1.86471 0.00000 0.00000 -0.00006 -0.00006 1.86465 A33 1.96300 0.00000 0.00000 -0.00001 -0.00001 1.96300 A34 1.86324 0.00000 0.00000 0.00000 0.00000 1.86324 A35 1.93863 0.00000 0.00000 0.00000 0.00000 1.93863 A36 1.89848 0.00000 0.00000 0.00000 0.00000 1.89848 A37 1.96299 0.00000 0.00000 0.00003 0.00003 1.96301 A38 1.93123 0.00000 0.00000 -0.00003 -0.00003 1.93119 A39 1.86468 0.00000 0.00000 0.00004 0.00004 1.86472 A40 1.93864 0.00000 0.00000 0.00000 0.00000 1.93864 A41 1.89848 0.00000 0.00000 -0.00002 -0.00002 1.89846 A42 1.86323 0.00000 0.00000 -0.00001 -0.00001 1.86323 A43 1.85213 0.00000 0.00000 -0.00001 -0.00001 1.85212 A44 2.29252 0.00000 0.00000 0.00000 0.00000 2.29252 A45 2.13849 0.00000 0.00000 0.00001 0.00001 2.13850 A46 1.85213 0.00000 0.00000 -0.00002 -0.00002 1.85211 A47 2.29250 0.00000 0.00000 0.00002 0.00002 2.29253 A48 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A49 1.93224 0.00000 0.00000 0.00002 0.00002 1.93226 D1 -1.13107 0.00000 0.00000 0.00007 0.00007 -1.13100 D2 -2.95091 0.00000 0.00000 0.00013 0.00013 -2.95077 D3 0.60060 0.00000 0.00000 -0.00007 -0.00007 0.60053 D4 1.75877 0.00000 0.00000 -0.00007 -0.00007 1.75871 D5 -0.06106 0.00000 0.00000 -0.00001 -0.00001 -0.06107 D6 -2.79274 0.00000 0.00000 -0.00021 -0.00021 -2.79295 D7 0.00010 0.00000 0.00000 -0.00024 -0.00024 -0.00014 D8 2.89122 0.00000 0.00000 -0.00022 -0.00022 2.89100 D9 -2.89110 0.00000 0.00000 -0.00010 -0.00010 -2.89120 D10 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D11 -3.05360 0.00000 0.00000 0.00027 0.00027 -3.05333 D12 0.98135 0.00000 0.00000 0.00031 0.00031 0.98165 D13 -0.94982 0.00000 0.00000 0.00024 0.00024 -0.94958 D14 -0.93830 0.00000 0.00000 0.00026 0.00026 -0.93804 D15 3.09664 0.00000 0.00000 0.00030 0.00030 3.09694 D16 1.16548 0.00000 0.00000 0.00023 0.00023 1.16571 D17 1.11478 0.00000 0.00000 0.00025 0.00025 1.11503 D18 -1.13346 0.00000 0.00000 0.00029 0.00029 -1.13317 D19 -3.06462 0.00000 0.00000 0.00022 0.00022 -3.06440 D20 -0.56524 0.00000 0.00000 0.00057 0.00057 -0.56467 D21 -2.74470 0.00000 0.00000 0.00058 0.00058 -2.74412 D22 1.51660 0.00000 0.00000 0.00058 0.00058 1.51718 D23 1.20627 0.00000 0.00000 0.00044 0.00044 1.20671 D24 -0.97319 0.00000 0.00000 0.00045 0.00045 -0.97274 D25 -2.99508 0.00000 0.00000 0.00046 0.00046 -2.99463 D26 2.97611 0.00000 0.00000 0.00037 0.00037 2.97648 D27 0.79665 0.00000 0.00000 0.00038 0.00038 0.79703 D28 -1.22524 0.00000 0.00000 0.00038 0.00038 -1.22486 D29 1.13099 0.00000 0.00000 0.00011 0.00011 1.13110 D30 -1.75878 0.00000 0.00000 0.00010 0.00010 -1.75868 D31 2.95082 0.00000 0.00000 -0.00002 -0.00002 2.95080 D32 0.06105 0.00000 0.00000 -0.00003 -0.00003 0.06102 D33 -0.60064 0.00000 0.00000 0.00003 0.00003 -0.60061 D34 2.79277 0.00000 0.00000 0.00002 0.00002 2.79279 D35 -0.98146 0.00000 0.00000 0.00032 0.00032 -0.98114 D36 3.05346 0.00000 0.00000 0.00037 0.00037 3.05383 D37 0.94972 0.00000 0.00000 0.00031 0.00031 0.95003 D38 -3.09680 0.00000 0.00000 0.00044 0.00044 -3.09636 D39 0.93813 0.00000 0.00000 0.00049 0.00049 0.93862 D40 -1.16561 0.00000 0.00000 0.00043 0.00043 -1.16519 D41 1.13336 0.00000 0.00000 0.00027 0.00027 1.13362 D42 -1.11491 0.00000 0.00000 0.00032 0.00032 -1.11458 D43 3.06454 0.00000 0.00000 0.00026 0.00026 3.06480 D44 2.74443 0.00000 0.00000 0.00051 0.00051 2.74494 D45 -1.51685 0.00000 0.00000 0.00051 0.00051 -1.51634 D46 0.56501 0.00000 0.00000 0.00046 0.00046 0.56547 D47 0.97292 0.00000 0.00000 0.00051 0.00051 0.97342 D48 2.99481 0.00000 0.00000 0.00051 0.00051 2.99532 D49 -1.20651 0.00000 0.00000 0.00046 0.00046 -1.20605 D50 -0.79686 0.00000 0.00000 0.00050 0.00050 -0.79636 D51 1.22504 0.00000 0.00000 0.00050 0.00050 1.22554 D52 -2.97628 0.00000 0.00000 0.00046 0.00046 -2.97583 D53 0.00007 0.00000 0.00000 -0.00036 -0.00036 -0.00029 D54 1.79579 0.00000 0.00000 -0.00037 -0.00037 1.79542 D55 -1.76087 0.00000 0.00000 -0.00026 -0.00026 -1.76113 D56 -1.79566 0.00000 0.00000 -0.00018 -0.00018 -1.79584 D57 0.00007 0.00000 0.00000 -0.00019 -0.00019 -0.00013 D58 2.72659 0.00000 0.00000 -0.00008 -0.00008 2.72651 D59 1.76093 0.00000 0.00000 -0.00017 -0.00017 1.76076 D60 -2.72653 0.00000 0.00000 -0.00018 -0.00018 -2.72671 D61 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D62 1.83519 0.00000 0.00000 0.00016 0.00016 1.83536 D63 -1.29569 0.00000 0.00000 0.00010 0.00010 -1.29558 D64 -2.84578 0.00000 0.00000 0.00009 0.00009 -2.84570 D65 0.30652 0.00000 0.00000 0.00003 0.00003 0.30655 D66 -0.08750 0.00000 0.00000 0.00009 0.00009 -0.08741 D67 3.06481 0.00000 0.00000 0.00003 0.00003 3.06484 D68 -1.83522 0.00000 0.00000 0.00005 0.00005 -1.83517 D69 1.29562 0.00000 0.00000 0.00012 0.00012 1.29574 D70 0.08750 0.00000 0.00000 0.00002 0.00002 0.08753 D71 -3.06483 0.00000 0.00000 0.00009 0.00009 -3.06475 D72 2.84575 0.00000 0.00000 0.00009 0.00009 2.84584 D73 -0.30659 0.00000 0.00000 0.00016 0.00016 -0.30643 D74 0.00017 0.00000 0.00000 -0.00071 -0.00071 -0.00054 D75 2.17556 0.00000 0.00000 -0.00073 -0.00073 2.17482 D76 -2.06184 0.00000 0.00000 -0.00076 -0.00076 -2.06260 D77 -2.17517 0.00000 0.00000 -0.00080 -0.00080 -2.17596 D78 0.00022 0.00000 0.00000 -0.00082 -0.00082 -0.00061 D79 2.04601 0.00000 0.00000 -0.00085 -0.00085 2.04516 D80 2.06223 0.00000 0.00000 -0.00079 -0.00079 2.06144 D81 -2.04557 0.00000 0.00000 -0.00082 -0.00082 -2.04638 D82 0.00022 0.00000 0.00000 -0.00084 -0.00084 -0.00062 D83 0.14658 0.00000 0.00000 -0.00008 -0.00008 0.14650 D84 -3.00455 0.00000 0.00000 -0.00003 -0.00003 -3.00458 D85 -0.14658 0.00000 0.00000 0.00004 0.00004 -0.14654 D86 3.00458 0.00000 0.00000 -0.00002 -0.00002 3.00456 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001437 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-4.498746D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3962 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0722 -DE/DX = 0.0 ! ! R4 R(2,7) 2.231 -DE/DX = 0.0 ! ! R5 R(2,12) 1.074 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5177 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3708 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2309 -DE/DX = 0.0 ! ! R9 R(3,11) 1.074 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5177 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0722 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0651 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3702 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4808 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0651 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4808 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0817 -DE/DX = 0.0 ! ! R18 R(13,15) 1.085 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5602 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0817 -DE/DX = 0.0 ! ! R21 R(16,18) 1.085 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3941 -DE/DX = 0.0 ! ! R23 R(19,22) 1.1917 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3941 -DE/DX = 0.0 ! ! R25 R(20,23) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.882 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0296 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.5027 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.9257 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.1715 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.137 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.3919 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.8977 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.6064 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.9276 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.1735 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.138 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.3902 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.8948 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.6044 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.8814 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.5027 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0293 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.3152 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.6136 -DE/DX = 0.0 ! ! A21 A(2,7,19) 94.3997 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.9409 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.4969 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.1728 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.6144 -DE/DX = 0.0 ! ! A26 A(3,9,10) 89.3142 -DE/DX = 0.0 ! ! A27 A(3,9,20) 94.4031 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.9423 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.1724 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.4945 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.6492 -DE/DX = 0.0 ! ! A32 A(3,13,15) 106.8402 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.4718 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.7558 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.0754 -DE/DX = 0.0 ! ! A36 A(15,13,16) 108.7751 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.4709 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.6512 -DE/DX = 0.0 ! ! A39 A(2,16,18) 106.8384 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.0762 -DE/DX = 0.0 ! ! A41 A(13,16,18) 108.7752 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.7555 -DE/DX = 0.0 ! ! A43 A(7,19,21) 106.1191 -DE/DX = 0.0 ! ! A44 A(7,19,22) 131.3516 -DE/DX = 0.0 ! ! A45 A(21,19,22) 122.5265 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.1193 -DE/DX = 0.0 ! ! A47 A(9,20,23) 131.3508 -DE/DX = 0.0 ! ! A48 A(21,20,23) 122.527 -DE/DX = 0.0 ! ! A49 A(19,21,20) 110.7093 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -64.8057 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0745 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4116 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.7702 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -3.4985 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -160.0124 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0055 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.6545 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.6477 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0013 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.9584 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.227 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.4205 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.7609 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.4246 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 66.777 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 63.8721 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9425 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -175.59 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.3858 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.2595 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.8946 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.1139 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.7598 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.6057 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 170.5185 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.6448 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -70.2011 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 64.8011 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.7706 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.0696 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 3.4979 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4142 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 160.0141 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.2337 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.9504 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.4149 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.4334 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.7507 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -66.7848 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9365 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -63.8794 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 175.5851 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.2444 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.9093 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.3726 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.7439 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.5902 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.1279 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.6568 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 70.1895 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -170.5286 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0038 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 102.8912 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -100.8904 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -102.8837 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0037 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 156.2222 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 100.894 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -156.2186 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0001 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 105.1489 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) -74.2373 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) -163.0515 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) 17.5623 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) -5.0134 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) 175.6004 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) -105.1506 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) 74.2337 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) 5.0136 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) -175.602 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) 163.0492 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) -17.5664 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0098 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 124.6501 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -118.1348 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -124.6279 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0124 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 117.2275 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 118.1572 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -117.2025 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0125 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) 8.3983 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) -172.1481 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) -8.3984 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) 172.1497 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902230 -0.659683 1.484794 2 6 0 1.348324 -1.325036 0.372444 3 6 0 1.291213 1.394559 0.342030 4 6 0 0.872974 0.736120 1.469204 5 1 0 0.372079 -1.190402 2.250864 6 1 0 0.320713 1.261133 2.223495 7 6 0 -0.270054 -0.699388 -1.029908 8 1 0 0.144562 -1.339236 -1.773605 9 6 0 -0.298843 0.670416 -1.045154 10 1 0 0.088816 1.310435 -1.803110 11 1 0 1.108096 2.449143 0.253441 12 1 0 1.209649 -2.388094 0.307570 13 6 0 2.423762 0.828703 -0.494972 14 1 0 2.374619 1.205346 -1.507763 15 1 0 3.348050 1.202283 -0.066824 16 6 0 2.456597 -0.731023 -0.477417 17 1 0 2.424045 -1.132099 -1.481457 18 1 0 3.395489 -1.055654 -0.041207 19 6 0 -1.367252 -1.174683 -0.156456 20 6 0 -1.415458 1.118506 -0.181978 21 8 0 -1.935862 -0.033120 0.406645 22 8 0 -1.756314 -2.273442 0.091723 23 8 0 -1.850431 2.205203 0.041888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370772 0.000000 3 C 2.382672 2.720364 0.000000 4 C 1.396197 2.382689 1.370761 0.000000 5 H 1.072187 2.121236 3.342226 2.138545 0.000000 6 H 2.138545 3.342251 2.121222 1.072187 2.452225 7 C 2.774806 2.230957 2.950318 3.100445 3.378889 8 H 3.413651 2.460644 3.642026 3.918354 4.033641 9 C 3.100383 2.950352 2.230906 2.774792 3.844023 10 H 3.918331 3.642128 2.460581 3.413617 4.771700 11 H 3.350136 3.783689 1.074024 2.113719 4.216362 12 H 2.113709 1.074026 3.783689 3.350143 2.431538 13 C 2.906859 2.558822 1.517707 2.504297 3.978166 14 H 3.821212 3.315312 2.152047 3.367112 4.886415 15 H 3.443323 3.252569 2.105875 2.950032 4.466880 16 C 2.504280 1.517690 2.558849 2.906838 3.464067 17 H 3.367157 2.152057 3.315481 3.821318 4.259599 18 H 2.949883 2.105839 3.252444 3.443091 3.796412 19 C 2.847713 2.770684 3.730540 3.363414 2.969968 20 C 3.363295 3.730518 2.770714 2.847725 3.800666 21 O 3.099960 3.529319 3.529370 3.100052 3.172859 22 O 3.407744 3.258382 4.775385 4.227065 3.219460 23 O 4.226901 4.775342 3.258398 3.407693 4.620526 6 7 8 9 10 6 H 0.000000 7 C 3.844122 0.000000 8 H 4.771766 1.065081 0.000000 9 C 3.378885 1.370192 2.183106 0.000000 10 H 4.033579 2.183121 2.650421 1.065082 0.000000 11 H 2.431554 3.668723 4.403309 2.613369 2.562224 12 H 4.216376 2.613445 2.562382 3.668773 4.403447 13 C 3.464084 3.142907 3.395529 2.782146 2.719423 14 H 4.259569 3.294033 3.393925 2.765422 2.307199 15 H 3.796550 4.199352 4.431112 3.813115 3.694454 16 C 3.978142 2.782242 2.719473 3.143057 3.395791 17 H 4.886536 2.765737 2.307444 3.294472 3.394514 18 H 4.466612 3.813221 3.694611 4.199443 4.431339 19 C 3.800868 1.480766 2.219871 2.309908 3.317743 20 C 2.970005 2.309907 3.317745 1.480772 2.219853 21 O 3.173038 2.298372 3.284447 2.298372 3.284430 22 O 4.620792 2.438169 2.822325 3.476063 4.454107 23 O 3.219402 3.476059 4.454106 2.438167 2.822288 11 12 13 14 15 11 H 0.000000 12 H 4.838606 0.000000 13 C 2.217414 3.530712 0.000000 14 H 2.500590 4.191110 1.081675 0.000000 15 H 2.583529 4.195681 1.084979 1.738931 0.000000 16 C 3.530732 2.217424 1.560170 2.194962 2.168167 17 H 4.191288 2.500580 2.194971 2.338116 2.881721 18 H 4.195544 2.583590 2.168169 2.881855 2.258581 19 C 4.407662 2.885845 4.301155 4.635965 5.281295 20 C 2.885916 4.407616 3.862844 4.016209 4.765635 21 O 3.930749 3.930643 4.534532 4.876372 5.447028 22 O 5.525741 2.976016 5.238373 5.632489 6.177405 23 O 2.976096 5.525672 4.522356 4.610009 5.295458 16 17 18 19 20 16 C 0.000000 17 H 1.081674 0.000000 18 H 1.084981 1.738927 0.000000 19 C 3.862858 4.016388 4.765621 0.000000 20 C 4.301261 4.636340 5.281287 2.293838 0.000000 21 O 4.534570 4.876625 5.446967 1.394119 1.394109 22 O 4.522344 4.610093 5.295446 1.191735 3.420001 23 O 5.238472 5.632878 6.177360 3.420005 1.191734 21 22 23 21 O 0.000000 22 O 2.269461 0.000000 23 O 2.269458 4.479911 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 0.817296 -0.698012 1.433867 2 6 0 1.253878 -1.360160 0.315845 3 6 0 1.253887 1.360205 0.315718 4 6 0 0.817357 0.698185 1.433822 5 1 0 0.273027 -1.225978 2.191896 6 1 0 0.273150 1.226247 2.191829 7 6 0 -0.345310 -0.685095 -1.085602 8 1 0 0.058834 -1.325187 -1.834833 9 6 0 -0.345330 0.685097 -1.085594 10 1 0 0.058739 1.325234 -1.834830 11 1 0 1.093269 2.419323 0.238261 12 1 0 1.093226 -2.419283 0.238520 13 6 0 2.377731 0.780048 -0.523225 14 1 0 2.340616 1.168892 -1.531909 15 1 0 3.307892 1.129349 -0.087369 16 6 0 2.377806 -0.780123 -0.523039 17 1 0 2.340948 -1.169224 -1.531633 18 1 0 3.307906 -1.129232 -0.086897 19 6 0 -1.455774 -1.146943 -0.221755 20 6 0 -1.455817 1.146895 -0.221739 21 8 0 -2.002630 -0.000032 0.351928 22 8 0 -1.868780 -2.239985 0.012589 23 8 0 -1.868834 2.239926 0.012630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366177 0.8949874 0.6725183 ********************************************************************** 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 -- -20.52169 -20.46631 -20.46586 -11.35040 -11.34947 Alpha occ. eigenvalues -- -11.22472 -11.22391 -11.22312 -11.22288 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19492 -11.19453 -1.50187 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18286 -1.11699 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94032 -0.88085 -0.85108 -0.83643 -0.79764 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65386 -0.63350 -0.61812 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57951 -0.57134 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46607 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09471 0.18751 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27711 0.28221 0.31405 0.32338 Alpha virt. eigenvalues -- 0.32821 0.32987 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41148 0.41332 0.42257 0.45865 Alpha virt. eigenvalues -- 0.47901 0.48367 0.56226 0.57576 0.64966 Alpha virt. eigenvalues -- 0.66600 0.68662 0.70561 0.84614 0.86099 Alpha virt. eigenvalues -- 0.87237 0.92484 0.93679 0.94054 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00622 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09012 1.09030 1.10978 1.13458 Alpha virt. eigenvalues -- 1.15772 1.16328 1.17332 1.20258 1.23270 Alpha virt. eigenvalues -- 1.27396 1.27413 1.27708 1.29188 1.30510 Alpha virt. eigenvalues -- 1.31567 1.34019 1.35603 1.36656 1.38070 Alpha virt. eigenvalues -- 1.39621 1.41431 1.45459 1.49113 1.52616 Alpha virt. eigenvalues -- 1.59567 1.62065 1.69682 1.73425 1.77577 Alpha virt. eigenvalues -- 1.83151 1.87392 1.91084 1.91430 1.94419 Alpha virt. eigenvalues -- 1.94515 1.99510 2.03818 2.04683 2.09435 Alpha virt. eigenvalues -- 2.14132 2.16333 2.42471 2.46501 2.52188 Alpha virt. eigenvalues -- 2.61845 3.24369 3.57055 3.76553 3.94609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308962 0.439856 -0.108417 0.407311 0.401366 -0.032206 2 C 0.439856 5.483377 -0.041161 -0.108414 -0.035669 0.002503 3 C -0.108417 -0.041161 5.483380 0.439848 0.002503 -0.035671 4 C 0.407311 -0.108414 0.439848 5.308948 -0.032205 0.401366 5 H 0.401366 -0.035669 0.002503 -0.032205 0.395679 -0.001394 6 H -0.032206 0.002503 -0.035671 0.401366 -0.001394 0.395683 7 C -0.016647 0.047447 -0.020857 -0.030402 0.000985 -0.000164 8 H 0.000214 -0.009060 0.000754 0.000050 -0.000006 0.000000 9 C -0.030408 -0.020854 0.047451 -0.016649 -0.000164 0.000985 10 H 0.000050 0.000754 -0.009063 0.000214 0.000000 -0.000006 11 H 0.003348 0.000054 0.395521 -0.037537 -0.000031 -0.001859 12 H -0.037540 0.395521 0.000054 0.003348 -0.001859 -0.000031 13 C 0.010143 -0.062010 0.266991 -0.103336 0.000025 0.001771 14 H -0.000346 0.002997 -0.046023 0.003981 0.000001 -0.000021 15 H 0.000042 0.003450 -0.051847 -0.001001 -0.000005 -0.000041 16 C -0.103344 0.266984 -0.062006 0.010143 0.001770 0.000025 17 H 0.003981 -0.046016 0.002998 -0.000346 -0.000021 0.000001 18 H -0.001003 -0.051856 0.003449 0.000043 -0.000041 -0.000005 19 C -0.021879 -0.016332 0.001844 0.002643 0.000659 0.000058 20 C 0.002642 0.001844 -0.016332 -0.021879 0.000058 0.000659 21 O 0.002775 -0.001000 -0.000999 0.002772 -0.000208 -0.000208 22 O -0.001948 -0.001872 0.000004 0.000119 0.000295 0.000000 23 O 0.000119 0.000004 -0.001872 -0.001948 0.000000 0.000295 7 8 9 10 11 12 1 C -0.016647 0.000214 -0.030408 0.000050 0.003348 -0.037540 2 C 0.047447 -0.009060 -0.020854 0.000754 0.000054 0.395521 3 C -0.020857 0.000754 0.047451 -0.009063 0.395521 0.000054 4 C -0.030402 0.000050 -0.016649 0.000214 -0.037537 0.003348 5 H 0.000985 -0.000006 -0.000164 0.000000 -0.000031 -0.001859 6 H -0.000164 0.000000 0.000985 -0.000006 -0.001859 -0.000031 7 C 6.011336 0.388046 0.177608 -0.024387 0.000593 -0.011958 8 H 0.388046 0.374430 -0.024389 -0.000081 -0.000007 -0.000102 9 C 0.177608 -0.024389 6.011358 0.388043 -0.011959 0.000593 10 H -0.024387 -0.000081 0.388043 0.374430 -0.000102 -0.000007 11 H 0.000593 -0.000007 -0.011959 -0.000102 0.412480 0.000001 12 H -0.011958 -0.000102 0.000593 -0.000007 0.000001 0.412479 13 C -0.005440 -0.000225 -0.031951 -0.001203 -0.031462 0.002133 14 H 0.001098 -0.000145 -0.003355 0.002415 -0.000992 -0.000045 15 H 0.000032 0.000008 0.001584 0.000019 -0.001020 -0.000017 16 C -0.031936 -0.001202 -0.005434 -0.000225 0.002133 -0.031460 17 H -0.003351 0.002414 0.001097 -0.000145 -0.000045 -0.000993 18 H 0.001584 0.000019 0.000032 0.000008 -0.000017 -0.001020 19 C 0.140794 -0.022231 -0.071515 0.002091 -0.000045 0.001455 20 C -0.071517 0.002091 0.140794 -0.022231 0.001455 -0.000045 21 O -0.106653 0.001387 -0.106655 0.001387 0.000036 0.000036 22 O -0.083330 -0.000965 0.003746 -0.000002 0.000000 0.002107 23 O 0.003746 -0.000002 -0.083330 -0.000965 0.002106 0.000000 13 14 15 16 17 18 1 C 0.010143 -0.000346 0.000042 -0.103344 0.003981 -0.001003 2 C -0.062010 0.002997 0.003450 0.266984 -0.046016 -0.051856 3 C 0.266991 -0.046023 -0.051847 -0.062006 0.002998 0.003449 4 C -0.103336 0.003981 -0.001001 0.010143 -0.000346 0.000043 5 H 0.000025 0.000001 -0.000005 0.001770 -0.000021 -0.000041 6 H 0.001771 -0.000021 -0.000041 0.000025 0.000001 -0.000005 7 C -0.005440 0.001098 0.000032 -0.031936 -0.003351 0.001584 8 H -0.000225 -0.000145 0.000008 -0.001202 0.002414 0.000019 9 C -0.031951 -0.003355 0.001584 -0.005434 0.001097 0.000032 10 H -0.001203 0.002415 0.000019 -0.000225 -0.000145 0.000008 11 H -0.031462 -0.000992 -0.001020 0.002133 -0.000045 -0.000017 12 H 0.002133 -0.000045 -0.000017 -0.031460 -0.000993 -0.001020 13 C 5.441410 0.387064 0.396792 0.231154 -0.037066 -0.042563 14 H 0.387064 0.495932 -0.026087 -0.037069 -0.004337 0.002063 15 H 0.396792 -0.026087 0.473362 -0.042561 0.002062 -0.005571 16 C 0.231154 -0.037069 -0.042561 5.441410 0.387067 0.396791 17 H -0.037066 -0.004337 0.002062 0.387067 0.495911 -0.026086 18 H -0.042563 0.002063 -0.005571 0.396791 -0.026086 0.473368 19 C -0.000004 0.000000 0.000002 0.000390 0.000054 -0.000021 20 C 0.000390 0.000055 -0.000021 -0.000004 0.000000 0.000002 21 O -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 23 O 0.000014 0.000001 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.021879 0.002642 0.002775 -0.001948 0.000119 2 C -0.016332 0.001844 -0.001000 -0.001872 0.000004 3 C 0.001844 -0.016332 -0.000999 0.000004 -0.001872 4 C 0.002643 -0.021879 0.002772 0.000119 -0.001948 5 H 0.000659 0.000058 -0.000208 0.000295 0.000000 6 H 0.000058 0.000659 -0.000208 0.000000 0.000295 7 C 0.140794 -0.071517 -0.106653 -0.083330 0.003746 8 H -0.022231 0.002091 0.001387 -0.000965 -0.000002 9 C -0.071515 0.140794 -0.106655 0.003746 -0.083330 10 H 0.002091 -0.022231 0.001387 -0.000002 -0.000965 11 H -0.000045 0.001455 0.000036 0.000000 0.002106 12 H 0.001455 -0.000045 0.000036 0.002107 0.000000 13 C -0.000004 0.000390 -0.000012 0.000000 0.000014 14 H 0.000000 0.000055 0.000000 0.000000 0.000001 15 H 0.000002 -0.000021 0.000000 0.000000 0.000000 16 C 0.000390 -0.000004 -0.000012 0.000014 0.000000 17 H 0.000054 0.000000 0.000000 0.000001 0.000000 18 H -0.000021 0.000002 0.000000 0.000000 0.000000 19 C 4.384238 -0.082751 0.189927 0.576632 -0.001265 20 C -0.082751 4.384238 0.189926 -0.001265 0.576631 21 O 0.189927 0.189926 8.630491 -0.045231 -0.045231 22 O 0.576632 -0.001265 -0.045231 8.142078 -0.000001 23 O -0.001265 0.576631 -0.045231 -0.000001 8.142078 Mulliken charges: 1 1 C -0.227071 2 C -0.250546 3 C -0.250549 4 C -0.227070 5 H 0.268261 6 H 0.268259 7 C -0.366627 8 H 0.289004 9 C -0.366629 10 H 0.289008 11 H 0.267350 12 H 0.267351 13 C -0.422616 14 H 0.222815 15 H 0.250820 16 C -0.422630 17 H 0.222822 18 H 0.250824 19 C 0.915257 20 C 0.915260 21 O -0.712531 22 O -0.590382 23 O -0.590382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041190 2 C 0.016805 3 C 0.016800 4 C 0.041189 7 C -0.077622 9 C -0.077621 13 C 0.051019 16 C 0.051017 19 C 0.915257 20 C 0.915260 21 O -0.712531 22 O -0.590382 23 O -0.590382 Electronic spatial extent (au): = 1863.5896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3207 Y= 0.0001 Z= -2.2653 Tot= 6.7144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1149 YY= -85.0860 ZZ= -71.4831 XY= -0.0003 XZ= 0.4997 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5536 YY= -4.5247 ZZ= 9.0782 XY= -0.0003 XZ= 0.4997 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1257 YYY= 0.0017 ZZZ= 0.4088 XYY= 31.8143 XXY= -0.0010 XXZ= -12.6539 XZZ= -9.4473 YZZ= 0.0001 YYZ= -2.8844 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7000 YYYY= -860.8818 ZZZZ= -368.3756 XXXY= 0.0006 XXXZ= 4.7161 YYYX= -0.0020 YYYZ= -0.0017 ZZZX= -24.6932 ZZZY= 0.0015 XXYY= -394.5497 XXZZ= -276.8369 YYZZ= -179.7756 XXYZ= -0.0010 YYXZ= -2.3073 ZZXY= -0.0014 N-N= 8.246829522492D+02 E-N=-3.066517530157D+03 KE= 6.044486776072D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RHF|3-21G|C10H10O3|KL1111|22-Mar-20 15|0||# opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connec tivity||Title Card Required||0,1|C,0.9022296049,-0.6596832916,1.484793 5006|C,1.3483235446,-1.3250362172,0.3724436329|C,1.2912128742,1.394558 612,0.342029653|C,0.8729741259,0.7361203354,1.4692041633|H,0.372079316 4,-1.1904017478,2.2508637006|H,0.3207133803,1.2611327809,2.223495253|C ,-0.2700537607,-0.6993878432,-1.0299076036|H,0.1445617205,-1.339235763 1,-1.7736048804|C,-0.2988434396,0.6704163526,-1.0451543304|H,0.0888164 839,1.3104347597,-1.8031099933|H,1.1080962905,2.4491432435,0.253441072 |H,1.2096487898,-2.3880938597,0.3075700499|C,2.4237624024,0.8287028206 ,-0.4949721475|H,2.3746192013,1.2053460736,-1.5077632877|H,3.348049728 3,1.2022833549,-0.0668241032|C,2.4565968088,-0.7310230966,-0.477417064 |H,2.4240448852,-1.1320992486,-1.4814574165|H,3.3954885679,-1.05565446 94,-0.0412067227|C,-1.3672517748,-1.1746834439,-0.1564560121|C,-1.4154 57547,1.1185057646,-0.1819775842|O,-1.9358620652,-0.0331202562,0.40664 49961|O,-1.7563140464,-2.2734419449,0.0917225342|O,-1.8504312908,2.205 2031845,0.0418879898||Version=EM64W-G09RevD.01|State=1-A|HF=-605.61036 82|RMSD=6.390e-009|RMSF=4.574e-006|Dipole=2.4827771,0.0421453,-0.90128 5|Quadrupole=-3.3824653,-3.3625475,6.7450128,0.0039785,0.4103303,0.120 98|PG=C01 [X(C10H10O3)]||@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 11 minutes 41.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 22 12:27:56 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF_opt_frozen_opt+freq_berny_ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9022296049,-0.6596832916,1.4847935006 C,0,1.3483235446,-1.3250362172,0.3724436329 C,0,1.2912128742,1.394558612,0.342029653 C,0,0.8729741259,0.7361203354,1.4692041633 H,0,0.3720793164,-1.1904017478,2.2508637006 H,0,0.3207133803,1.2611327809,2.223495253 C,0,-0.2700537607,-0.6993878432,-1.0299076036 H,0,0.1445617205,-1.3392357631,-1.7736048804 C,0,-0.2988434396,0.6704163526,-1.0451543304 H,0,0.0888164839,1.3104347597,-1.8031099933 H,0,1.1080962905,2.4491432435,0.253441072 H,0,1.2096487898,-2.3880938597,0.3075700499 C,0,2.4237624024,0.8287028206,-0.4949721475 H,0,2.3746192013,1.2053460736,-1.5077632877 H,0,3.3480497283,1.2022833549,-0.0668241032 C,0,2.4565968088,-0.7310230966,-0.477417064 H,0,2.4240448852,-1.1320992486,-1.4814574165 H,0,3.3954885679,-1.0556544694,-0.0412067227 C,0,-1.3672517748,-1.1746834439,-0.1564560121 C,0,-1.415457547,1.1185057646,-0.1819775842 O,0,-1.9358620652,-0.0331202562,0.4066449961 O,0,-1.7563140464,-2.2734419449,0.0917225342 O,0,-1.8504312908,2.2052031845,0.0418879898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3962 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.231 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.074 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5177 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3708 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2309 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.074 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5177 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0651 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3702 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4808 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0651 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4808 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0817 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.085 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5602 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0817 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.085 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3941 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.1917 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3941 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.1917 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.882 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0296 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.5027 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.9257 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.1715 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.137 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.3919 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.8977 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.6064 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.9276 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.1735 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.138 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.3902 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.8948 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.6044 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.8814 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.5027 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.0293 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 89.3152 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.6136 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 94.3997 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.9409 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.4969 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.1728 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.6144 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 89.3142 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 94.4031 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.9423 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.1724 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 120.4945 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.6492 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 106.8402 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.4718 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.7558 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.0754 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 108.7751 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.4709 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.6512 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 106.8384 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.0762 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 108.7752 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.7555 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 106.1191 calculate D2E/DX2 analytically ! ! A44 A(7,19,22) 131.3516 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 122.5265 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 106.1193 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 131.3508 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 122.527 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 110.7093 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.8057 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0745 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4116 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.7702 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -3.4985 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -160.0124 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0055 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.6545 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.6477 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0013 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.9584 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.227 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -54.4205 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.7609 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.4246 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 66.777 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 63.8721 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9425 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -175.59 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.3858 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.2595 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8946 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.1139 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.7598 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.6057 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 170.5185 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6448 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -70.2011 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.8011 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.7706 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0696 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 3.4979 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4142 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 160.0141 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.2337 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.9504 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 54.4149 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.4334 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.7507 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -66.7848 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.9365 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -63.8794 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 175.5851 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.2444 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.9093 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.3726 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.7439 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5902 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.1279 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6568 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 70.1895 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -170.5286 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0038 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 102.8912 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -100.8904 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -102.8837 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0037 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 156.2222 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 100.894 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -156.2186 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0001 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 105.1489 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) -74.2373 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) -163.0515 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) 17.5623 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) -5.0134 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) 175.6004 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) -105.1506 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) 74.2337 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) 5.0136 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) -175.602 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) 163.0492 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) -17.5664 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0098 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 124.6501 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -118.1348 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -124.6279 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0124 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 117.2275 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 118.1572 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -117.2025 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0125 calculate D2E/DX2 analytically ! ! D83 D(7,19,21,20) 8.3983 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) -172.1481 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) -8.3984 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) 172.1497 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902230 -0.659683 1.484794 2 6 0 1.348324 -1.325036 0.372444 3 6 0 1.291213 1.394559 0.342030 4 6 0 0.872974 0.736120 1.469204 5 1 0 0.372079 -1.190402 2.250864 6 1 0 0.320713 1.261133 2.223495 7 6 0 -0.270054 -0.699388 -1.029908 8 1 0 0.144562 -1.339236 -1.773605 9 6 0 -0.298843 0.670416 -1.045154 10 1 0 0.088816 1.310435 -1.803110 11 1 0 1.108096 2.449143 0.253441 12 1 0 1.209649 -2.388094 0.307570 13 6 0 2.423762 0.828703 -0.494972 14 1 0 2.374619 1.205346 -1.507763 15 1 0 3.348050 1.202283 -0.066824 16 6 0 2.456597 -0.731023 -0.477417 17 1 0 2.424045 -1.132099 -1.481457 18 1 0 3.395489 -1.055654 -0.041207 19 6 0 -1.367252 -1.174683 -0.156456 20 6 0 -1.415458 1.118506 -0.181978 21 8 0 -1.935862 -0.033120 0.406645 22 8 0 -1.756314 -2.273442 0.091723 23 8 0 -1.850431 2.205203 0.041888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370772 0.000000 3 C 2.382672 2.720364 0.000000 4 C 1.396197 2.382689 1.370761 0.000000 5 H 1.072187 2.121236 3.342226 2.138545 0.000000 6 H 2.138545 3.342251 2.121222 1.072187 2.452225 7 C 2.774806 2.230957 2.950318 3.100445 3.378889 8 H 3.413651 2.460644 3.642026 3.918354 4.033641 9 C 3.100383 2.950352 2.230906 2.774792 3.844023 10 H 3.918331 3.642128 2.460581 3.413617 4.771700 11 H 3.350136 3.783689 1.074024 2.113719 4.216362 12 H 2.113709 1.074026 3.783689 3.350143 2.431538 13 C 2.906859 2.558822 1.517707 2.504297 3.978166 14 H 3.821212 3.315312 2.152047 3.367112 4.886415 15 H 3.443323 3.252569 2.105875 2.950032 4.466880 16 C 2.504280 1.517690 2.558849 2.906838 3.464067 17 H 3.367157 2.152057 3.315481 3.821318 4.259599 18 H 2.949883 2.105839 3.252444 3.443091 3.796412 19 C 2.847713 2.770684 3.730540 3.363414 2.969968 20 C 3.363295 3.730518 2.770714 2.847725 3.800666 21 O 3.099960 3.529319 3.529370 3.100052 3.172859 22 O 3.407744 3.258382 4.775385 4.227065 3.219460 23 O 4.226901 4.775342 3.258398 3.407693 4.620526 6 7 8 9 10 6 H 0.000000 7 C 3.844122 0.000000 8 H 4.771766 1.065081 0.000000 9 C 3.378885 1.370192 2.183106 0.000000 10 H 4.033579 2.183121 2.650421 1.065082 0.000000 11 H 2.431554 3.668723 4.403309 2.613369 2.562224 12 H 4.216376 2.613445 2.562382 3.668773 4.403447 13 C 3.464084 3.142907 3.395529 2.782146 2.719423 14 H 4.259569 3.294033 3.393925 2.765422 2.307199 15 H 3.796550 4.199352 4.431112 3.813115 3.694454 16 C 3.978142 2.782242 2.719473 3.143057 3.395791 17 H 4.886536 2.765737 2.307444 3.294472 3.394514 18 H 4.466612 3.813221 3.694611 4.199443 4.431339 19 C 3.800868 1.480766 2.219871 2.309908 3.317743 20 C 2.970005 2.309907 3.317745 1.480772 2.219853 21 O 3.173038 2.298372 3.284447 2.298372 3.284430 22 O 4.620792 2.438169 2.822325 3.476063 4.454107 23 O 3.219402 3.476059 4.454106 2.438167 2.822288 11 12 13 14 15 11 H 0.000000 12 H 4.838606 0.000000 13 C 2.217414 3.530712 0.000000 14 H 2.500590 4.191110 1.081675 0.000000 15 H 2.583529 4.195681 1.084979 1.738931 0.000000 16 C 3.530732 2.217424 1.560170 2.194962 2.168167 17 H 4.191288 2.500580 2.194971 2.338116 2.881721 18 H 4.195544 2.583590 2.168169 2.881855 2.258581 19 C 4.407662 2.885845 4.301155 4.635965 5.281295 20 C 2.885916 4.407616 3.862844 4.016209 4.765635 21 O 3.930749 3.930643 4.534532 4.876372 5.447028 22 O 5.525741 2.976016 5.238373 5.632489 6.177405 23 O 2.976096 5.525672 4.522356 4.610009 5.295458 16 17 18 19 20 16 C 0.000000 17 H 1.081674 0.000000 18 H 1.084981 1.738927 0.000000 19 C 3.862858 4.016388 4.765621 0.000000 20 C 4.301261 4.636340 5.281287 2.293838 0.000000 21 O 4.534570 4.876625 5.446967 1.394119 1.394109 22 O 4.522344 4.610093 5.295446 1.191735 3.420001 23 O 5.238472 5.632878 6.177360 3.420005 1.191734 21 22 23 21 O 0.000000 22 O 2.269461 0.000000 23 O 2.269458 4.479911 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 0.817296 -0.698012 1.433867 2 6 0 1.253878 -1.360160 0.315845 3 6 0 1.253887 1.360205 0.315718 4 6 0 0.817357 0.698185 1.433822 5 1 0 0.273027 -1.225978 2.191896 6 1 0 0.273150 1.226247 2.191829 7 6 0 -0.345310 -0.685095 -1.085602 8 1 0 0.058834 -1.325187 -1.834833 9 6 0 -0.345330 0.685097 -1.085594 10 1 0 0.058739 1.325234 -1.834830 11 1 0 1.093269 2.419323 0.238261 12 1 0 1.093226 -2.419283 0.238520 13 6 0 2.377731 0.780048 -0.523225 14 1 0 2.340616 1.168892 -1.531909 15 1 0 3.307892 1.129349 -0.087369 16 6 0 2.377806 -0.780123 -0.523039 17 1 0 2.340948 -1.169224 -1.531633 18 1 0 3.307906 -1.129232 -0.086897 19 6 0 -1.455774 -1.146943 -0.221755 20 6 0 -1.455817 1.146895 -0.221739 21 8 0 -2.002630 -0.000032 0.351928 22 8 0 -1.868780 -2.239985 0.012589 23 8 0 -1.868834 2.239926 0.012630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366177 0.8949874 0.6725183 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 824.6829522492 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= 2.91D-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_endo_HF_opt_frozen_opt+freq_berny_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) = -605.610368227 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.81D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 2.93D-03 1.86D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.99D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.38D-05 3.58D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.68D-11 2.28D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.17D-13 1.00D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.43D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 40 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.54D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 9.21D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-02 3.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-06 1.55D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-08 1.58D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.60D-11 1.18D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.22D-13 7.87D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.01D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 468 with 72 vectors. Isotropic polarizability for W= 0.000000 94.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52169 -20.46631 -20.46586 -11.35040 -11.34947 Alpha occ. eigenvalues -- -11.22472 -11.22391 -11.22312 -11.22288 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19492 -11.19453 -1.50187 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18286 -1.11699 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94032 -0.88085 -0.85108 -0.83643 -0.79764 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65386 -0.63350 -0.61812 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57951 -0.57134 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46607 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09471 0.18751 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27711 0.28221 0.31405 0.32338 Alpha virt. eigenvalues -- 0.32821 0.32987 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41148 0.41332 0.42257 0.45865 Alpha virt. eigenvalues -- 0.47901 0.48367 0.56226 0.57576 0.64966 Alpha virt. eigenvalues -- 0.66600 0.68662 0.70561 0.84614 0.86099 Alpha virt. eigenvalues -- 0.87237 0.92484 0.93679 0.94054 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00622 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09012 1.09030 1.10978 1.13458 Alpha virt. eigenvalues -- 1.15772 1.16328 1.17332 1.20258 1.23270 Alpha virt. eigenvalues -- 1.27396 1.27413 1.27708 1.29188 1.30510 Alpha virt. eigenvalues -- 1.31567 1.34019 1.35603 1.36656 1.38070 Alpha virt. eigenvalues -- 1.39621 1.41431 1.45459 1.49113 1.52616 Alpha virt. eigenvalues -- 1.59567 1.62065 1.69682 1.73425 1.77577 Alpha virt. eigenvalues -- 1.83151 1.87392 1.91084 1.91430 1.94419 Alpha virt. eigenvalues -- 1.94515 1.99510 2.03818 2.04683 2.09435 Alpha virt. eigenvalues -- 2.14132 2.16333 2.42471 2.46501 2.52188 Alpha virt. eigenvalues -- 2.61845 3.24369 3.57055 3.76553 3.94609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308962 0.439856 -0.108417 0.407311 0.401366 -0.032206 2 C 0.439856 5.483377 -0.041161 -0.108414 -0.035669 0.002503 3 C -0.108417 -0.041161 5.483380 0.439848 0.002503 -0.035671 4 C 0.407311 -0.108414 0.439848 5.308948 -0.032205 0.401366 5 H 0.401366 -0.035669 0.002503 -0.032205 0.395679 -0.001394 6 H -0.032206 0.002503 -0.035671 0.401366 -0.001394 0.395683 7 C -0.016647 0.047447 -0.020857 -0.030402 0.000985 -0.000164 8 H 0.000214 -0.009060 0.000754 0.000050 -0.000006 0.000000 9 C -0.030408 -0.020854 0.047451 -0.016649 -0.000164 0.000985 10 H 0.000050 0.000754 -0.009063 0.000214 0.000000 -0.000006 11 H 0.003348 0.000054 0.395521 -0.037537 -0.000031 -0.001859 12 H -0.037540 0.395521 0.000054 0.003348 -0.001859 -0.000031 13 C 0.010143 -0.062010 0.266991 -0.103336 0.000025 0.001771 14 H -0.000346 0.002997 -0.046023 0.003981 0.000001 -0.000021 15 H 0.000042 0.003450 -0.051847 -0.001001 -0.000005 -0.000041 16 C -0.103344 0.266984 -0.062006 0.010143 0.001770 0.000025 17 H 0.003981 -0.046016 0.002998 -0.000346 -0.000021 0.000001 18 H -0.001003 -0.051856 0.003449 0.000043 -0.000041 -0.000005 19 C -0.021879 -0.016332 0.001844 0.002643 0.000659 0.000058 20 C 0.002642 0.001844 -0.016332 -0.021879 0.000058 0.000659 21 O 0.002775 -0.001000 -0.000999 0.002772 -0.000208 -0.000208 22 O -0.001948 -0.001872 0.000004 0.000119 0.000295 0.000000 23 O 0.000119 0.000004 -0.001872 -0.001948 0.000000 0.000295 7 8 9 10 11 12 1 C -0.016647 0.000214 -0.030408 0.000050 0.003348 -0.037540 2 C 0.047447 -0.009060 -0.020854 0.000754 0.000054 0.395521 3 C -0.020857 0.000754 0.047451 -0.009063 0.395521 0.000054 4 C -0.030402 0.000050 -0.016649 0.000214 -0.037537 0.003348 5 H 0.000985 -0.000006 -0.000164 0.000000 -0.000031 -0.001859 6 H -0.000164 0.000000 0.000985 -0.000006 -0.001859 -0.000031 7 C 6.011336 0.388046 0.177608 -0.024387 0.000593 -0.011958 8 H 0.388046 0.374430 -0.024389 -0.000081 -0.000007 -0.000102 9 C 0.177608 -0.024389 6.011358 0.388043 -0.011959 0.000593 10 H -0.024387 -0.000081 0.388043 0.374430 -0.000102 -0.000007 11 H 0.000593 -0.000007 -0.011959 -0.000102 0.412480 0.000001 12 H -0.011958 -0.000102 0.000593 -0.000007 0.000001 0.412479 13 C -0.005440 -0.000225 -0.031951 -0.001203 -0.031462 0.002133 14 H 0.001098 -0.000145 -0.003355 0.002415 -0.000992 -0.000045 15 H 0.000032 0.000008 0.001584 0.000019 -0.001020 -0.000017 16 C -0.031936 -0.001202 -0.005434 -0.000225 0.002133 -0.031460 17 H -0.003351 0.002414 0.001097 -0.000145 -0.000045 -0.000993 18 H 0.001584 0.000019 0.000032 0.000008 -0.000017 -0.001020 19 C 0.140794 -0.022231 -0.071515 0.002091 -0.000045 0.001455 20 C -0.071517 0.002091 0.140794 -0.022231 0.001455 -0.000045 21 O -0.106653 0.001387 -0.106655 0.001387 0.000036 0.000036 22 O -0.083330 -0.000965 0.003746 -0.000002 0.000000 0.002107 23 O 0.003746 -0.000002 -0.083330 -0.000965 0.002106 0.000000 13 14 15 16 17 18 1 C 0.010143 -0.000346 0.000042 -0.103344 0.003981 -0.001003 2 C -0.062010 0.002997 0.003450 0.266984 -0.046016 -0.051856 3 C 0.266991 -0.046023 -0.051847 -0.062006 0.002998 0.003449 4 C -0.103336 0.003981 -0.001001 0.010143 -0.000346 0.000043 5 H 0.000025 0.000001 -0.000005 0.001770 -0.000021 -0.000041 6 H 0.001771 -0.000021 -0.000041 0.000025 0.000001 -0.000005 7 C -0.005440 0.001098 0.000032 -0.031936 -0.003351 0.001584 8 H -0.000225 -0.000145 0.000008 -0.001202 0.002414 0.000019 9 C -0.031951 -0.003355 0.001584 -0.005434 0.001097 0.000032 10 H -0.001203 0.002415 0.000019 -0.000225 -0.000145 0.000008 11 H -0.031462 -0.000992 -0.001020 0.002133 -0.000045 -0.000017 12 H 0.002133 -0.000045 -0.000017 -0.031460 -0.000993 -0.001020 13 C 5.441410 0.387064 0.396792 0.231154 -0.037066 -0.042563 14 H 0.387064 0.495932 -0.026087 -0.037069 -0.004337 0.002063 15 H 0.396792 -0.026087 0.473362 -0.042561 0.002062 -0.005571 16 C 0.231154 -0.037069 -0.042561 5.441410 0.387067 0.396791 17 H -0.037066 -0.004337 0.002062 0.387067 0.495911 -0.026086 18 H -0.042563 0.002063 -0.005571 0.396791 -0.026086 0.473368 19 C -0.000004 0.000000 0.000002 0.000390 0.000054 -0.000021 20 C 0.000390 0.000055 -0.000021 -0.000004 0.000000 0.000002 21 O -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 23 O 0.000014 0.000001 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.021879 0.002642 0.002775 -0.001948 0.000119 2 C -0.016332 0.001844 -0.001000 -0.001872 0.000004 3 C 0.001844 -0.016332 -0.000999 0.000004 -0.001872 4 C 0.002643 -0.021879 0.002772 0.000119 -0.001948 5 H 0.000659 0.000058 -0.000208 0.000295 0.000000 6 H 0.000058 0.000659 -0.000208 0.000000 0.000295 7 C 0.140794 -0.071517 -0.106653 -0.083330 0.003746 8 H -0.022231 0.002091 0.001387 -0.000965 -0.000002 9 C -0.071515 0.140794 -0.106655 0.003746 -0.083330 10 H 0.002091 -0.022231 0.001387 -0.000002 -0.000965 11 H -0.000045 0.001455 0.000036 0.000000 0.002106 12 H 0.001455 -0.000045 0.000036 0.002107 0.000000 13 C -0.000004 0.000390 -0.000012 0.000000 0.000014 14 H 0.000000 0.000055 0.000000 0.000000 0.000001 15 H 0.000002 -0.000021 0.000000 0.000000 0.000000 16 C 0.000390 -0.000004 -0.000012 0.000014 0.000000 17 H 0.000054 0.000000 0.000000 0.000001 0.000000 18 H -0.000021 0.000002 0.000000 0.000000 0.000000 19 C 4.384238 -0.082751 0.189927 0.576632 -0.001265 20 C -0.082751 4.384237 0.189926 -0.001265 0.576631 21 O 0.189927 0.189926 8.630491 -0.045231 -0.045231 22 O 0.576632 -0.001265 -0.045231 8.142078 -0.000001 23 O -0.001265 0.576631 -0.045231 -0.000001 8.142078 Mulliken charges: 1 1 C -0.227071 2 C -0.250546 3 C -0.250549 4 C -0.227070 5 H 0.268261 6 H 0.268259 7 C -0.366627 8 H 0.289004 9 C -0.366629 10 H 0.289008 11 H 0.267350 12 H 0.267351 13 C -0.422616 14 H 0.222815 15 H 0.250820 16 C -0.422630 17 H 0.222822 18 H 0.250824 19 C 0.915257 20 C 0.915260 21 O -0.712531 22 O -0.590382 23 O -0.590382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041190 2 C 0.016805 3 C 0.016800 4 C 0.041189 7 C -0.077622 9 C -0.077621 13 C 0.051019 16 C 0.051017 19 C 0.915257 20 C 0.915260 21 O -0.712531 22 O -0.590382 23 O -0.590382 APT charges: 1 1 C -0.135093 2 C -0.004702 3 C -0.004750 4 C -0.135075 5 H 0.078243 6 H 0.078242 7 C -0.115557 8 H 0.073787 9 C -0.115511 10 H 0.073781 11 H 0.038515 12 H 0.038515 13 C 0.079825 14 H -0.005787 15 H -0.002772 16 C 0.079813 17 H -0.005781 18 H -0.002774 19 C 1.195220 20 C 1.195189 21 O -0.864710 22 O -0.769313 23 O -0.769306 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056850 2 C 0.033812 3 C 0.033765 4 C -0.056833 7 C -0.041770 9 C -0.041729 13 C 0.071267 16 C 0.071258 19 C 1.195220 20 C 1.195189 21 O -0.864710 22 O -0.769313 23 O -0.769306 Electronic spatial extent (au): = 1863.5896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3207 Y= 0.0001 Z= -2.2653 Tot= 6.7144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1149 YY= -85.0860 ZZ= -71.4831 XY= -0.0003 XZ= 0.4997 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5536 YY= -4.5247 ZZ= 9.0782 XY= -0.0003 XZ= 0.4997 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1257 YYY= 0.0017 ZZZ= 0.4088 XYY= 31.8143 XXY= -0.0010 XXZ= -12.6539 XZZ= -9.4473 YZZ= 0.0001 YYZ= -2.8844 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7000 YYYY= -860.8818 ZZZZ= -368.3756 XXXY= 0.0006 XXXZ= 4.7161 YYYX= -0.0020 YYYZ= -0.0017 ZZZX= -24.6932 ZZZY= 0.0015 XXYY= -394.5497 XXZZ= -276.8369 YYZZ= -179.7756 XXYZ= -0.0010 YYXZ= -2.3073 ZZXY= -0.0014 N-N= 8.246829522492D+02 E-N=-3.066517530372D+03 KE= 6.044486777865D+02 Exact polarizability: 93.871 0.000 108.792 -0.026 0.000 82.190 Approx polarizability: 81.087 0.000 119.003 0.672 0.001 88.448 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -643.6623 -0.0004 -0.0003 -0.0002 0.4693 0.7912 Low frequencies --- 1.4050 64.9970 142.0494 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.7030493 27.4470346 8.8843878 Diagonal vibrational hyperpolarizability: 242.4109016 -0.0003452 9.3869750 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -643.6623 64.9970 142.0494 Red. masses -- 7.6025 4.1869 7.2201 Frc consts -- 1.8558 0.0104 0.0858 IR Inten -- 36.5079 2.2394 0.6310 Raman Activ -- 83.6859 0.7506 2.3548 Depolar (P) -- 0.5922 0.7500 0.7500 Depolar (U) -- 0.7438 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.05 -0.06 0.15 0.05 0.07 0.09 0.04 2 6 0.25 -0.10 0.27 -0.08 0.03 0.12 0.12 0.06 0.07 3 6 0.25 0.10 0.27 0.08 0.03 -0.12 -0.12 0.06 -0.07 4 6 0.01 0.09 -0.05 0.06 0.15 -0.05 -0.07 0.09 -0.04 5 1 -0.21 0.00 -0.14 -0.11 0.26 0.09 0.15 0.08 0.09 6 1 -0.21 0.00 -0.14 0.11 0.26 -0.09 -0.15 0.08 -0.09 7 6 -0.26 0.11 -0.25 0.02 0.06 -0.03 -0.02 -0.17 0.04 8 1 0.21 -0.04 0.15 0.07 0.11 -0.04 -0.02 -0.23 0.08 9 6 -0.26 -0.11 -0.25 -0.02 0.06 0.03 0.02 -0.17 -0.04 10 1 0.21 0.04 0.15 -0.07 0.11 0.04 0.02 -0.23 -0.08 11 1 0.11 0.06 0.11 0.16 0.04 -0.19 -0.26 0.04 -0.15 12 1 0.11 -0.06 0.11 -0.16 0.04 0.19 0.26 0.04 0.15 13 6 -0.01 0.00 0.01 0.00 -0.11 -0.13 -0.02 0.13 0.03 14 1 -0.12 0.01 0.01 -0.09 -0.28 -0.19 0.08 0.16 0.03 15 1 0.07 -0.03 -0.14 0.05 -0.04 -0.28 -0.07 0.14 0.14 16 6 -0.01 0.00 0.01 0.00 -0.11 0.13 0.02 0.13 -0.03 17 1 -0.12 -0.01 0.01 0.09 -0.28 0.19 -0.08 0.16 -0.03 18 1 0.07 0.03 -0.14 -0.05 -0.04 0.28 0.07 0.14 -0.14 19 6 -0.02 0.01 0.00 0.02 -0.02 -0.09 -0.12 -0.08 -0.03 20 6 -0.02 -0.01 0.00 -0.02 -0.02 0.09 0.12 -0.08 0.03 21 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 22 8 0.02 0.00 0.00 0.03 -0.05 -0.18 -0.32 -0.02 -0.15 23 8 0.02 0.00 0.00 -0.03 -0.05 0.18 0.32 -0.02 0.15 4 5 6 A A A Frequencies -- 152.5086 191.6969 200.5368 Red. masses -- 6.9912 14.8728 2.2418 Frc consts -- 0.0958 0.3220 0.0531 IR Inten -- 6.0894 1.0168 0.8965 Raman Activ -- 0.7456 0.2307 0.6879 Depolar (P) -- 0.2359 0.3736 0.7500 Depolar (U) -- 0.3817 0.5440 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.10 -0.08 0.00 -0.02 -0.01 0.08 0.01 2 6 0.14 -0.01 0.06 -0.03 0.00 0.00 -0.09 0.05 -0.01 3 6 0.14 0.01 0.06 -0.03 0.00 0.00 0.09 0.05 0.01 4 6 0.25 0.00 0.10 -0.08 0.00 -0.02 0.01 0.08 -0.01 5 1 0.35 0.00 0.17 -0.10 0.01 -0.04 0.01 0.10 0.03 6 1 0.35 0.00 0.17 -0.10 -0.01 -0.04 -0.01 0.10 -0.03 7 6 0.03 0.00 0.16 0.00 0.00 -0.04 0.00 -0.01 0.01 8 1 0.06 0.01 0.17 -0.08 0.01 -0.10 -0.01 -0.02 0.01 9 6 0.03 0.00 0.16 0.00 0.00 -0.04 0.00 -0.01 -0.01 10 1 0.06 -0.01 0.17 -0.08 -0.01 -0.10 0.01 -0.02 -0.01 11 1 0.16 0.01 0.09 0.00 0.01 0.00 0.12 0.05 -0.03 12 1 0.16 -0.01 0.09 0.00 -0.01 0.00 -0.12 0.05 0.03 13 6 0.05 0.00 -0.07 -0.01 0.00 0.03 0.13 -0.02 0.13 14 1 -0.06 0.00 -0.06 0.02 0.00 0.03 0.39 0.15 0.18 15 1 0.10 0.00 -0.17 -0.02 0.00 0.06 0.11 -0.25 0.37 16 6 0.05 0.00 -0.07 -0.01 0.00 0.03 -0.13 -0.02 -0.13 17 1 -0.06 0.00 -0.06 0.02 0.00 0.03 -0.39 0.14 -0.18 18 1 0.10 0.00 -0.17 -0.02 0.00 0.06 -0.11 -0.25 -0.37 19 6 -0.11 0.01 -0.01 0.09 0.01 0.05 0.00 -0.03 0.00 20 6 -0.11 -0.01 -0.01 0.09 -0.01 0.05 0.00 -0.03 0.00 21 8 -0.17 0.00 -0.06 0.55 0.00 0.55 0.00 -0.04 0.00 22 8 -0.23 0.02 -0.16 -0.24 0.07 -0.28 0.02 -0.04 -0.01 23 8 -0.23 -0.02 -0.16 -0.24 -0.07 -0.28 -0.02 -0.04 0.01 7 8 9 A A A Frequencies -- 260.6917 262.9899 405.2094 Red. masses -- 3.6165 3.9816 3.3763 Frc consts -- 0.1448 0.1623 0.3266 IR Inten -- 1.0021 4.2620 0.7854 Raman Activ -- 1.6004 4.9916 12.0008 Depolar (P) -- 0.7500 0.6498 0.4775 Depolar (U) -- 0.8571 0.7877 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 2 6 0.19 -0.09 0.16 0.08 0.00 -0.10 -0.10 0.02 -0.05 3 6 -0.19 -0.09 -0.16 0.08 0.00 -0.10 -0.10 -0.02 -0.05 4 6 -0.11 -0.01 -0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 5 1 0.21 -0.01 0.15 -0.18 0.00 -0.24 0.34 0.01 0.21 6 1 -0.20 -0.01 -0.15 -0.18 0.00 -0.24 0.34 -0.01 0.21 7 6 -0.03 0.07 -0.05 -0.04 -0.01 0.02 -0.09 -0.01 -0.16 8 1 0.03 0.08 -0.02 -0.08 0.00 -0.01 -0.11 0.00 -0.18 9 6 0.03 0.07 0.05 -0.04 0.01 0.03 -0.09 0.01 -0.16 10 1 -0.03 0.08 0.02 -0.08 0.00 -0.01 -0.11 0.00 -0.18 11 1 -0.22 -0.10 -0.23 0.10 0.00 -0.12 -0.17 -0.03 -0.09 12 1 0.21 -0.10 0.24 0.11 0.00 -0.12 -0.17 0.03 -0.09 13 6 0.00 -0.08 0.06 0.23 0.00 0.09 0.03 0.01 0.11 14 1 0.25 -0.01 0.07 0.40 0.00 0.08 0.22 0.01 0.10 15 1 -0.11 -0.11 0.32 0.14 0.01 0.26 -0.06 -0.01 0.30 16 6 0.00 -0.08 -0.06 0.23 0.00 0.09 0.03 -0.01 0.11 17 1 -0.26 -0.01 -0.07 0.39 0.00 0.08 0.22 -0.01 0.10 18 1 0.11 -0.11 -0.33 0.15 -0.01 0.26 -0.06 0.01 0.30 19 6 0.04 0.05 -0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 20 6 -0.04 0.05 0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 21 8 0.00 0.04 0.00 -0.06 0.00 0.02 0.05 0.00 -0.02 22 8 0.06 0.04 -0.03 -0.10 0.02 0.07 -0.03 0.02 0.05 23 8 -0.06 0.04 0.03 -0.10 -0.02 0.07 -0.03 -0.02 0.05 10 11 12 A A A Frequencies -- 438.4238 492.1771 594.3421 Red. masses -- 9.3392 6.0674 5.4993 Frc consts -- 1.0577 0.8660 1.1445 IR Inten -- 13.0787 1.9501 1.4411 Raman Activ -- 1.2373 9.6680 2.2519 Depolar (P) -- 0.7460 0.7500 0.7500 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 0.07 -0.01 0.00 0.06 0.18 -0.18 2 6 0.04 0.00 0.07 0.00 -0.01 -0.05 0.11 0.06 -0.12 3 6 0.04 0.00 0.07 0.00 -0.01 0.05 -0.11 0.06 0.12 4 6 -0.06 0.00 0.02 -0.07 -0.01 0.00 -0.06 0.18 0.18 5 1 -0.09 -0.01 -0.01 0.15 -0.06 0.02 0.00 0.04 -0.31 6 1 -0.09 0.01 -0.01 -0.15 -0.06 -0.02 0.00 0.04 0.31 7 6 0.18 -0.03 -0.08 0.22 -0.04 0.30 0.05 0.06 -0.05 8 1 0.27 0.01 -0.07 0.19 -0.20 0.41 0.09 0.16 -0.11 9 6 0.18 0.03 -0.09 -0.22 -0.04 -0.30 -0.05 0.06 0.05 10 1 0.27 -0.01 -0.07 -0.19 -0.20 -0.41 -0.09 0.16 0.11 11 1 0.12 0.02 0.12 0.00 -0.02 0.00 0.08 0.08 -0.07 12 1 0.12 -0.02 0.12 0.00 -0.02 0.00 -0.08 0.08 0.07 13 6 -0.05 0.00 -0.06 -0.03 -0.07 0.02 -0.16 -0.20 0.10 14 1 -0.20 0.00 -0.06 -0.05 -0.06 0.03 -0.20 -0.15 0.13 15 1 0.02 0.00 -0.21 -0.03 -0.07 0.01 -0.18 -0.13 0.08 16 6 -0.05 0.00 -0.06 0.03 -0.07 -0.02 0.16 -0.20 -0.10 17 1 -0.20 0.00 -0.06 0.05 -0.06 -0.03 0.20 -0.15 -0.13 18 1 0.02 0.00 -0.21 0.03 -0.07 -0.01 0.18 -0.13 -0.08 19 6 0.08 0.02 -0.09 0.12 0.07 0.16 0.02 -0.05 -0.03 20 6 0.08 -0.01 -0.09 -0.12 0.07 -0.16 -0.02 -0.05 0.03 21 8 0.21 0.00 -0.24 0.00 0.06 0.00 0.00 -0.06 0.00 22 8 -0.25 0.22 0.25 0.03 0.04 -0.14 -0.08 0.00 0.06 23 8 -0.25 -0.22 0.25 -0.03 0.04 0.14 0.08 0.00 -0.06 13 14 15 A A A Frequencies -- 618.4652 636.1741 649.6152 Red. masses -- 2.7262 5.6511 4.4132 Frc consts -- 0.6144 1.3475 1.0973 IR Inten -- 0.1347 0.0795 5.3513 Raman Activ -- 3.7710 13.8051 2.0713 Depolar (P) -- 0.7500 0.2680 0.7500 Depolar (U) -- 0.8571 0.4227 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.02 0.10 -0.12 0.03 0.20 -0.12 -0.06 0.02 2 6 -0.10 0.03 -0.06 0.03 0.29 0.02 0.01 -0.04 0.08 3 6 0.10 0.03 0.06 0.03 -0.29 0.02 -0.01 -0.04 -0.08 4 6 -0.20 -0.02 -0.10 -0.12 -0.03 0.20 0.12 -0.06 -0.02 5 1 0.48 -0.07 0.27 -0.04 -0.20 0.09 -0.25 0.02 -0.02 6 1 -0.48 -0.07 -0.27 -0.04 0.20 0.09 0.25 0.02 0.02 7 6 0.05 0.04 -0.03 -0.06 -0.02 -0.06 0.19 0.12 0.01 8 1 0.05 0.14 -0.11 -0.14 0.01 -0.14 0.38 0.28 -0.03 9 6 -0.05 0.04 0.03 -0.06 0.02 -0.06 -0.19 0.12 -0.01 10 1 -0.05 0.14 0.11 -0.14 -0.01 -0.14 -0.38 0.28 0.03 11 1 0.03 0.02 0.02 0.17 -0.27 0.05 -0.02 -0.03 0.03 12 1 -0.03 0.02 -0.02 0.17 0.27 0.05 0.02 -0.03 -0.03 13 6 0.04 -0.01 -0.02 0.16 -0.06 -0.12 0.04 0.05 -0.02 14 1 -0.14 -0.05 -0.02 -0.09 0.02 -0.08 0.19 0.07 -0.02 15 1 0.13 -0.02 -0.21 0.15 0.11 -0.22 -0.02 0.02 0.14 16 6 -0.04 -0.01 0.02 0.16 0.06 -0.12 -0.04 0.05 0.02 17 1 0.14 -0.05 0.02 -0.09 -0.02 -0.08 -0.19 0.07 0.02 18 1 -0.13 -0.02 0.21 0.15 -0.11 -0.22 0.02 0.02 -0.14 19 6 0.02 -0.03 -0.04 -0.04 -0.05 -0.04 0.15 -0.09 -0.04 20 6 -0.02 -0.03 0.04 -0.04 0.05 -0.04 -0.15 -0.09 0.04 21 8 0.00 -0.04 0.00 0.03 0.00 0.01 0.00 -0.10 0.00 22 8 -0.04 0.01 0.04 0.00 -0.07 0.01 -0.13 0.04 0.08 23 8 0.04 0.01 -0.04 0.00 0.07 0.01 0.13 0.04 -0.08 16 17 18 A A A Frequencies -- 684.5964 799.7570 816.0318 Red. masses -- 10.3717 8.4728 3.2291 Frc consts -- 2.8640 3.1929 1.2669 IR Inten -- 2.7260 15.0990 59.4179 Raman Activ -- 11.0787 0.5318 2.4656 Depolar (P) -- 0.1366 0.7500 0.3551 Depolar (U) -- 0.2404 0.8571 0.5241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 0.01 -0.03 0.02 0.04 -0.01 0.01 2 6 -0.02 0.11 -0.01 0.02 0.00 0.02 -0.01 0.00 0.00 3 6 -0.02 -0.11 -0.01 -0.02 0.00 -0.02 -0.01 0.00 0.00 4 6 -0.02 0.00 0.06 -0.01 -0.03 -0.02 0.04 0.01 0.01 5 1 -0.05 -0.07 -0.01 0.03 -0.03 0.04 -0.22 0.04 -0.14 6 1 -0.05 0.07 -0.01 -0.03 -0.03 -0.04 -0.22 -0.04 -0.14 7 6 0.00 0.05 -0.05 -0.13 0.36 0.14 0.04 0.01 0.04 8 1 -0.21 -0.22 0.07 -0.04 0.31 0.24 0.42 -0.03 0.29 9 6 0.00 -0.05 -0.05 0.13 0.36 -0.14 0.04 -0.01 0.04 10 1 -0.21 0.22 0.07 0.04 0.31 -0.24 0.42 0.03 0.29 11 1 -0.11 -0.14 -0.11 0.07 0.02 0.09 -0.22 -0.05 -0.12 12 1 -0.11 0.14 -0.11 -0.07 0.02 -0.09 -0.22 0.05 -0.12 13 6 0.04 -0.02 -0.03 0.00 0.00 -0.02 0.02 0.03 -0.01 14 1 0.01 0.02 -0.01 0.05 -0.02 -0.02 -0.02 0.01 -0.02 15 1 0.01 0.02 0.00 -0.03 0.00 0.03 0.03 0.03 -0.04 16 6 0.04 0.02 -0.03 0.00 0.00 0.02 0.02 -0.03 -0.01 17 1 0.01 -0.02 -0.01 -0.05 -0.02 0.02 -0.02 -0.01 -0.02 18 1 0.01 -0.02 0.00 0.03 0.00 -0.03 0.03 -0.03 -0.04 19 6 0.04 0.35 0.07 -0.17 -0.04 0.26 -0.18 0.04 -0.20 20 6 0.04 -0.35 0.07 0.17 -0.04 -0.26 -0.18 -0.04 -0.20 21 8 -0.23 0.00 0.11 0.00 -0.03 0.00 0.05 0.00 0.13 22 8 0.10 0.39 -0.07 -0.08 -0.22 0.01 0.05 0.01 0.05 23 8 0.10 -0.39 -0.07 0.08 -0.22 -0.01 0.05 -0.01 0.05 19 20 21 A A A Frequencies -- 832.0433 844.5718 862.1353 Red. masses -- 1.4308 7.7661 3.5171 Frc consts -- 0.5836 3.2638 1.5402 IR Inten -- 20.7500 0.2419 2.7177 Raman Activ -- 8.0292 13.4908 19.8540 Depolar (P) -- 0.2254 0.7500 0.0035 Depolar (U) -- 0.3679 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.03 0.00 0.02 -0.02 -0.04 0.00 0.07 2 6 0.01 -0.05 0.01 -0.01 0.01 -0.01 -0.08 -0.16 0.06 3 6 0.01 0.05 0.01 0.01 0.01 0.01 -0.08 0.16 0.06 4 6 -0.05 -0.02 -0.03 0.00 0.02 0.02 -0.04 0.00 0.07 5 1 0.35 -0.02 0.22 0.04 0.00 0.00 -0.08 0.09 0.11 6 1 0.35 0.02 0.22 -0.04 0.00 0.00 -0.08 -0.09 0.11 7 6 0.02 -0.03 -0.01 -0.15 -0.02 -0.19 0.00 -0.02 -0.01 8 1 -0.16 -0.01 -0.12 -0.33 -0.05 -0.27 -0.23 0.03 -0.18 9 6 0.02 0.03 -0.01 0.15 -0.02 0.19 0.00 0.02 -0.01 10 1 -0.16 0.01 -0.12 0.33 -0.05 0.27 -0.23 -0.03 -0.18 11 1 0.41 0.13 0.29 0.00 0.01 0.01 -0.31 0.14 0.13 12 1 0.41 -0.13 0.29 0.00 0.01 -0.01 -0.31 -0.14 0.13 13 6 0.00 -0.02 0.01 0.03 0.00 0.00 0.15 0.20 -0.10 14 1 0.00 -0.04 0.00 -0.04 -0.02 -0.01 0.02 0.16 -0.11 15 1 0.00 0.00 -0.01 0.07 -0.01 -0.08 0.18 0.21 -0.16 16 6 0.00 0.02 0.01 -0.03 0.00 0.00 0.15 -0.20 -0.10 17 1 0.00 0.04 0.00 0.04 -0.02 0.01 0.02 -0.16 -0.11 18 1 0.00 0.00 -0.01 -0.07 -0.01 0.08 0.18 -0.21 -0.16 19 6 -0.06 0.02 -0.06 0.34 -0.04 0.32 0.00 0.00 0.00 20 6 -0.06 -0.02 -0.06 -0.34 -0.04 -0.32 0.00 0.00 0.00 21 8 0.00 0.00 0.05 0.00 -0.01 0.00 -0.01 0.00 0.00 22 8 0.03 0.01 0.01 -0.08 0.04 -0.09 0.00 0.00 0.00 23 8 0.03 -0.01 0.01 0.08 0.04 0.09 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 886.8745 932.1355 952.8928 Red. masses -- 1.2232 7.8993 1.7327 Frc consts -- 0.5669 4.0439 0.9270 IR Inten -- 24.0853 1.4346 7.0753 Raman Activ -- 5.7778 5.1568 3.1679 Depolar (P) -- 0.6540 0.6498 0.7500 Depolar (U) -- 0.7908 0.7877 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.11 2 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.02 -0.02 3 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.02 0.02 4 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.03 0.11 5 1 -0.11 0.06 -0.07 -0.01 0.01 0.00 0.19 -0.10 -0.05 6 1 -0.11 -0.06 -0.07 -0.01 -0.01 0.00 -0.19 -0.10 0.05 7 6 0.00 -0.01 0.00 0.29 -0.02 -0.28 0.01 0.02 0.01 8 1 -0.21 0.03 -0.15 0.38 -0.18 -0.13 0.02 0.02 0.02 9 6 0.00 0.01 0.00 0.29 0.02 -0.28 -0.01 0.02 -0.01 10 1 -0.21 -0.03 -0.15 0.38 0.18 -0.13 -0.02 0.02 -0.02 11 1 -0.04 0.00 -0.08 -0.05 -0.01 -0.03 -0.48 -0.11 -0.29 12 1 -0.04 0.00 -0.08 -0.05 0.01 -0.03 0.48 -0.11 0.29 13 6 0.02 -0.03 0.08 -0.01 0.00 0.01 0.13 0.00 -0.03 14 1 -0.35 -0.33 -0.02 -0.09 -0.07 -0.01 -0.02 -0.08 -0.06 15 1 0.10 0.24 -0.31 0.02 0.04 -0.09 0.21 -0.04 -0.18 16 6 0.02 0.03 0.08 -0.01 0.00 0.01 -0.13 0.00 0.03 17 1 -0.35 0.33 -0.02 -0.09 0.07 -0.01 0.02 -0.08 0.06 18 1 0.10 -0.24 -0.31 0.02 -0.04 -0.09 -0.21 -0.04 0.18 19 6 -0.01 0.00 -0.01 0.01 -0.07 0.09 -0.01 0.00 -0.01 20 6 -0.01 0.00 -0.01 0.01 0.07 0.09 0.01 0.00 0.01 21 8 0.00 0.00 0.00 -0.31 0.00 0.26 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.07 -0.09 0.03 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.07 0.09 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 960.9838 962.0052 1014.0369 Red. masses -- 2.3710 1.2659 7.5559 Frc consts -- 1.2901 0.6902 4.5777 IR Inten -- 0.6096 69.4886 95.5866 Raman Activ -- 3.0584 10.5329 0.2221 Depolar (P) -- 0.7499 0.4152 0.7500 Depolar (U) -- 0.8571 0.5867 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.01 -0.04 -0.01 -0.03 -0.02 -0.01 0.01 2 6 0.10 0.16 -0.01 -0.05 0.00 -0.01 0.01 0.03 0.00 3 6 -0.10 0.16 0.00 -0.05 0.00 -0.01 -0.01 0.03 0.00 4 6 -0.04 -0.07 -0.01 -0.04 0.01 -0.03 0.02 -0.01 -0.01 5 1 -0.12 -0.20 -0.20 0.32 -0.06 0.19 -0.02 -0.02 0.01 6 1 0.12 -0.20 0.21 0.32 0.06 0.19 0.02 -0.02 -0.01 7 6 -0.02 -0.01 0.00 -0.03 0.02 0.00 0.15 -0.05 -0.12 8 1 0.05 -0.06 0.08 0.37 -0.08 0.32 0.26 0.27 -0.34 9 6 0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.15 -0.05 0.12 10 1 -0.04 -0.06 -0.08 0.37 0.08 0.32 -0.26 0.27 0.34 11 1 0.09 0.22 0.31 -0.04 0.00 -0.02 -0.05 0.03 0.03 12 1 -0.09 0.22 -0.31 -0.04 0.00 -0.02 0.05 0.03 -0.03 13 6 0.08 -0.05 -0.09 0.05 0.00 0.01 0.00 -0.01 -0.01 14 1 0.27 -0.21 -0.16 -0.09 -0.17 -0.05 0.06 -0.02 -0.02 15 1 0.07 -0.17 0.00 0.03 0.21 -0.12 -0.01 -0.04 0.04 16 6 -0.08 -0.05 0.09 0.05 0.00 0.01 0.00 -0.01 0.01 17 1 -0.27 -0.20 0.16 -0.09 0.17 -0.05 -0.06 -0.02 0.02 18 1 -0.07 -0.17 0.00 0.03 -0.20 -0.12 0.01 -0.04 -0.04 19 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.12 0.03 20 6 -0.01 0.00 0.02 0.02 0.00 0.03 0.01 -0.12 -0.03 21 8 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.54 0.00 22 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 -0.03 23 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 0.03 28 29 30 A A A Frequencies -- 1072.5315 1073.5292 1105.5306 Red. masses -- 2.8703 1.5565 2.1432 Frc consts -- 1.9453 1.0569 1.5433 IR Inten -- 9.6706 16.0577 30.9707 Raman Activ -- 8.8602 8.9923 0.0223 Depolar (P) -- 0.2969 0.7500 0.7500 Depolar (U) -- 0.4579 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 -0.10 -0.05 -0.03 0.03 0.13 0.05 -0.04 2 6 0.01 0.14 0.02 -0.01 0.06 -0.02 0.01 -0.11 0.00 3 6 0.01 -0.14 0.02 0.01 0.06 0.02 -0.01 -0.11 0.00 4 6 0.05 -0.13 -0.10 0.05 -0.03 -0.03 -0.13 0.05 0.04 5 1 0.04 0.13 -0.13 0.07 -0.03 0.12 -0.32 0.11 -0.32 6 1 0.04 -0.13 -0.13 -0.07 -0.03 -0.12 0.32 0.11 0.32 7 6 -0.01 -0.01 -0.01 0.07 -0.01 0.01 0.07 -0.02 0.00 8 1 0.01 -0.08 0.07 -0.38 0.15 -0.39 -0.22 0.14 -0.30 9 6 -0.01 0.01 -0.01 -0.07 -0.01 -0.01 -0.07 -0.02 0.00 10 1 0.02 0.09 0.07 0.38 0.15 0.39 0.22 0.14 0.30 11 1 0.04 -0.11 0.44 -0.28 0.01 -0.09 0.21 -0.07 0.07 12 1 0.04 0.11 0.44 0.28 0.01 0.09 -0.21 -0.07 -0.07 13 6 -0.04 0.18 0.05 -0.05 -0.03 -0.02 0.06 0.04 -0.07 14 1 -0.19 0.24 0.08 0.15 -0.03 -0.03 0.10 0.06 -0.07 15 1 -0.05 0.25 0.03 -0.10 -0.06 0.12 0.01 0.06 0.03 16 6 -0.04 -0.18 0.05 0.05 -0.03 0.02 -0.06 0.04 0.07 17 1 -0.19 -0.24 0.08 -0.15 -0.03 0.03 -0.10 0.06 0.07 18 1 -0.05 -0.25 0.03 0.10 -0.06 -0.12 -0.01 0.06 -0.03 19 6 0.00 0.00 0.01 -0.05 0.03 0.04 -0.04 0.03 0.04 20 6 0.01 0.00 0.01 0.05 0.03 -0.04 0.04 0.03 -0.04 21 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.03 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1119.9341 1148.3858 1164.4249 Red. masses -- 1.3557 1.5188 1.4038 Frc consts -- 1.0019 1.1801 1.1215 IR Inten -- 5.4799 0.3528 18.3262 Raman Activ -- 1.4174 0.9221 18.1443 Depolar (P) -- 0.1764 0.7500 0.3008 Depolar (U) -- 0.2999 0.8571 0.4625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 -0.03 0.03 -0.08 0.02 0.02 -0.01 2 6 0.07 0.02 0.02 0.00 -0.04 0.00 -0.05 0.01 0.01 3 6 0.07 -0.02 0.02 0.00 -0.04 0.00 -0.05 -0.01 0.01 4 6 -0.05 0.01 -0.03 0.03 0.03 0.08 0.02 -0.02 -0.01 5 1 0.33 -0.14 0.15 0.45 -0.07 0.18 -0.09 0.10 -0.04 6 1 0.33 0.14 0.15 -0.45 -0.07 -0.18 -0.09 -0.10 -0.04 7 6 0.02 0.04 0.02 0.01 -0.02 -0.03 -0.03 0.07 0.02 8 1 -0.04 0.27 -0.21 0.17 0.01 0.04 0.25 0.54 -0.22 9 6 0.02 -0.04 0.02 -0.01 -0.02 0.03 -0.03 -0.07 0.02 10 1 -0.04 -0.27 -0.21 -0.17 0.01 -0.04 0.25 -0.54 -0.22 11 1 -0.30 -0.11 -0.29 0.24 0.01 0.13 0.09 0.03 0.20 12 1 -0.30 0.11 -0.29 -0.24 0.01 -0.13 0.09 -0.03 0.20 13 6 -0.02 0.05 0.02 -0.02 0.02 -0.10 0.02 -0.03 -0.02 14 1 -0.08 0.12 0.05 0.25 0.07 -0.08 0.04 -0.07 -0.03 15 1 0.02 -0.03 -0.01 -0.14 -0.03 0.20 -0.02 0.05 0.01 16 6 -0.02 -0.05 0.02 0.02 0.02 0.10 0.02 0.03 -0.02 17 1 -0.08 -0.12 0.05 -0.25 0.07 0.08 0.04 0.07 -0.03 18 1 0.02 0.03 -0.01 0.14 -0.03 -0.20 -0.02 -0.05 0.01 19 6 0.00 0.00 -0.02 -0.02 0.02 0.02 0.05 -0.02 -0.03 20 6 0.00 0.00 -0.02 0.02 0.02 -0.02 0.05 0.02 -0.03 21 8 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.05 0.00 0.04 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1167.2259 1181.8192 1186.0001 Red. masses -- 2.4005 1.8476 1.6201 Frc consts -- 1.9269 1.5204 1.3426 IR Inten -- 64.7132 1.5866 1.9260 Raman Activ -- 0.9656 9.7987 1.3203 Depolar (P) -- 0.7500 0.3942 0.7500 Depolar (U) -- 0.8571 0.5655 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 -0.11 0.07 -0.06 0.01 -0.02 2 6 0.01 0.03 0.01 0.01 -0.01 -0.08 0.09 -0.01 0.05 3 6 -0.01 0.03 -0.01 0.01 0.01 -0.08 -0.09 -0.01 -0.05 4 6 0.00 -0.02 -0.03 0.00 0.11 0.07 0.06 0.01 0.02 5 1 -0.11 -0.01 -0.04 -0.08 -0.37 -0.15 0.23 -0.03 0.16 6 1 0.11 -0.01 0.04 -0.08 0.37 -0.15 -0.23 -0.03 -0.16 7 6 0.05 -0.05 -0.12 -0.01 0.01 0.00 0.04 -0.01 0.02 8 1 0.60 0.14 0.02 0.09 0.10 -0.01 -0.20 0.08 -0.19 9 6 -0.05 -0.05 0.12 -0.01 -0.01 0.00 -0.04 -0.01 -0.02 10 1 -0.60 0.14 -0.02 0.09 -0.10 -0.01 0.20 0.07 0.19 11 1 -0.06 0.02 -0.05 0.42 0.07 -0.11 0.32 0.08 0.24 12 1 0.06 0.02 0.05 0.42 -0.07 -0.11 -0.32 0.08 -0.24 13 6 0.02 -0.01 0.05 -0.03 0.11 0.03 0.07 0.00 0.08 14 1 -0.14 -0.03 0.04 -0.07 0.08 0.02 -0.23 -0.11 0.04 15 1 0.07 0.01 -0.08 -0.09 0.25 0.04 0.16 0.09 -0.21 16 6 -0.02 -0.01 -0.05 -0.03 -0.11 0.03 -0.07 0.00 -0.08 17 1 0.14 -0.04 -0.04 -0.07 -0.08 0.02 0.23 -0.11 -0.04 18 1 -0.07 0.01 0.08 -0.09 -0.25 0.04 -0.16 0.09 0.21 19 6 -0.10 0.09 0.12 0.01 -0.01 0.00 -0.01 0.01 0.00 20 6 0.10 0.09 -0.12 0.01 0.01 0.00 0.01 0.01 0.00 21 8 0.00 -0.09 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 22 8 0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1301.8020 1310.5167 1324.9065 Red. masses -- 1.2276 2.4285 1.4251 Frc consts -- 1.2258 2.4574 1.4739 IR Inten -- 1.7922 234.9624 84.4467 Raman Activ -- 12.0437 49.6171 2.6925 Depolar (P) -- 0.7500 0.2579 0.2461 Depolar (U) -- 0.8571 0.4101 0.3950 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 -0.02 0.04 0.02 0.00 0.02 0.01 2 6 -0.03 0.04 0.06 0.02 -0.01 -0.03 -0.01 0.00 -0.01 3 6 0.03 0.04 -0.06 0.02 0.01 -0.03 -0.01 0.00 -0.01 4 6 -0.01 -0.04 0.03 -0.02 -0.04 0.02 0.00 -0.02 0.01 5 1 0.07 -0.35 -0.21 -0.06 0.37 0.22 -0.09 0.38 0.20 6 1 -0.07 -0.35 0.21 -0.06 -0.37 0.22 -0.09 -0.38 0.20 7 6 0.01 0.00 0.00 -0.07 -0.05 0.03 0.02 0.02 -0.03 8 1 -0.05 0.01 -0.03 -0.02 -0.17 0.16 0.14 0.14 -0.06 9 6 -0.01 0.00 0.00 -0.07 0.05 0.03 0.02 -0.02 -0.03 10 1 0.05 0.01 0.03 -0.02 0.17 0.16 0.14 -0.14 -0.06 11 1 0.29 0.05 -0.46 0.18 0.02 -0.31 0.26 0.02 -0.29 12 1 -0.29 0.06 0.46 0.18 -0.02 -0.31 0.26 -0.02 -0.29 13 6 -0.01 0.01 0.01 0.00 0.02 0.01 0.01 0.00 0.00 14 1 -0.02 0.03 0.02 -0.11 0.19 0.08 -0.14 0.25 0.10 15 1 -0.03 0.09 0.00 0.05 -0.05 -0.04 0.02 0.02 -0.03 16 6 0.01 0.01 -0.01 0.00 -0.02 0.01 0.01 0.00 0.00 17 1 0.02 0.03 -0.02 -0.11 -0.19 0.08 -0.14 -0.25 0.10 18 1 0.03 0.09 0.00 0.05 0.05 -0.04 0.02 -0.02 -0.03 19 6 0.00 0.00 0.00 0.14 -0.07 -0.12 -0.08 0.04 0.08 20 6 0.00 0.00 0.00 0.14 0.07 -0.12 -0.08 -0.04 0.08 21 8 0.00 0.00 0.00 -0.09 0.00 0.08 0.05 0.00 -0.05 22 8 0.00 0.00 0.00 -0.02 0.03 0.02 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 -0.02 -0.03 0.02 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1381.9427 1411.5859 1430.0341 Red. masses -- 1.1093 1.7971 1.0827 Frc consts -- 1.2482 2.1097 1.3045 IR Inten -- 4.0232 17.9436 1.2359 Raman Activ -- 10.0189 39.6886 5.5580 Depolar (P) -- 0.6897 0.2821 0.7500 Depolar (U) -- 0.8164 0.4401 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.04 -0.07 -0.07 -0.01 0.00 0.01 2 6 0.03 0.01 0.03 -0.08 0.00 0.07 0.02 0.00 0.02 3 6 0.03 -0.01 0.03 -0.08 0.00 0.07 -0.02 0.00 -0.02 4 6 -0.01 -0.01 0.00 0.04 0.07 -0.07 0.01 0.00 -0.01 5 1 -0.02 0.16 0.09 0.05 -0.13 -0.10 0.00 -0.03 -0.01 6 1 -0.02 -0.16 0.09 0.05 0.13 -0.10 0.00 -0.03 0.01 7 6 0.02 0.01 0.01 0.02 0.03 0.02 0.00 -0.01 0.01 8 1 -0.09 -0.04 -0.01 -0.18 -0.10 0.02 0.00 0.06 -0.04 9 6 0.02 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.01 -0.01 10 1 -0.09 0.04 -0.01 -0.18 0.10 0.02 0.00 0.06 0.04 11 1 0.01 -0.03 -0.14 0.02 0.00 -0.04 0.03 0.01 -0.01 12 1 0.01 0.03 -0.14 0.02 0.00 -0.04 -0.03 0.01 0.01 13 6 -0.02 0.00 -0.04 0.06 -0.09 -0.02 -0.03 0.00 -0.04 14 1 0.18 -0.22 -0.13 -0.26 0.44 0.19 -0.14 0.45 0.13 15 1 -0.30 0.43 0.23 -0.12 0.25 0.09 0.18 -0.45 -0.12 16 6 -0.02 0.00 -0.04 0.05 0.09 -0.02 0.03 0.00 0.04 17 1 0.18 0.22 -0.13 -0.26 -0.44 0.19 0.13 0.45 -0.13 18 1 -0.30 -0.43 0.23 -0.12 -0.25 0.09 -0.18 -0.45 0.12 19 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 20 6 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1456.9875 1517.2765 1533.1817 Red. masses -- 1.6117 1.3734 1.4124 Frc consts -- 2.0158 1.8629 1.9561 IR Inten -- 0.0003 5.6811 2.7759 Raman Activ -- 0.5614 0.2047 0.5704 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.06 -0.01 2 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 -0.08 3 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 0.02 0.08 4 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.06 0.01 5 1 0.01 -0.02 -0.01 -0.02 0.11 0.04 -0.09 0.42 0.26 6 1 -0.01 -0.02 0.01 0.02 0.11 -0.04 0.09 0.42 -0.26 7 6 -0.10 -0.07 0.10 0.01 0.00 -0.01 -0.01 0.00 0.01 8 1 0.26 0.58 -0.24 -0.01 -0.02 0.01 0.02 0.02 0.00 9 6 0.10 -0.07 -0.10 -0.01 0.00 0.01 0.01 0.00 -0.01 10 1 -0.26 0.58 0.24 0.01 -0.02 -0.01 -0.02 0.02 0.00 11 1 -0.02 0.00 0.00 0.09 -0.02 -0.11 0.25 0.03 -0.39 12 1 0.02 0.00 0.00 -0.09 -0.02 0.11 -0.25 0.03 0.39 13 6 -0.01 0.01 0.01 -0.07 0.09 0.05 0.04 -0.01 -0.03 14 1 0.03 -0.08 -0.03 0.21 -0.40 -0.15 -0.03 0.07 0.00 15 1 -0.02 0.03 0.01 0.20 -0.41 -0.14 -0.03 0.06 0.05 16 6 0.01 0.01 -0.01 0.07 0.09 -0.05 -0.04 -0.01 0.03 17 1 -0.03 -0.08 0.03 -0.21 -0.40 0.15 0.03 0.07 0.00 18 1 0.02 0.03 -0.01 -0.20 -0.41 0.14 0.03 0.06 -0.05 19 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1549.1454 1606.6124 1653.2200 Red. masses -- 2.4005 1.7331 1.1184 Frc consts -- 3.3942 2.6357 1.8010 IR Inten -- 40.8079 5.1503 7.5816 Raman Activ -- 84.5044 2.3555 19.2108 Depolar (P) -- 0.3087 0.7364 0.7500 Depolar (U) -- 0.4718 0.8482 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.04 0.02 0.09 -0.03 -0.01 0.02 0.03 2 6 -0.06 0.06 0.03 -0.07 0.00 0.11 0.00 -0.01 -0.02 3 6 -0.06 -0.06 0.03 -0.07 0.00 0.11 0.00 -0.01 0.02 4 6 0.01 0.08 -0.04 0.02 -0.09 -0.03 0.01 0.02 -0.03 5 1 -0.02 0.18 0.12 0.10 -0.25 -0.24 0.01 -0.10 -0.03 6 1 -0.02 -0.18 0.12 0.10 0.25 -0.24 -0.01 -0.10 0.03 7 6 0.04 0.19 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 8 1 -0.32 -0.15 0.13 0.04 0.03 -0.05 -0.01 0.00 0.00 9 6 0.04 -0.19 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 10 1 -0.32 0.15 0.13 0.04 -0.03 -0.05 0.01 0.00 0.00 11 1 0.21 -0.04 -0.07 0.28 0.00 -0.44 0.02 -0.01 -0.03 12 1 0.21 0.04 -0.07 0.28 0.00 -0.44 -0.02 -0.01 0.03 13 6 0.00 0.07 0.01 0.01 0.03 -0.01 0.03 0.04 -0.03 14 1 0.08 -0.24 -0.11 0.09 -0.15 -0.09 -0.44 -0.21 -0.08 15 1 0.17 -0.31 -0.07 0.07 -0.11 -0.02 -0.10 -0.24 0.42 16 6 0.00 -0.07 0.01 0.01 -0.03 -0.01 -0.04 0.04 0.03 17 1 0.08 0.24 -0.11 0.09 0.15 -0.09 0.44 -0.21 0.08 18 1 0.17 0.31 -0.07 0.07 0.11 -0.02 0.10 -0.24 -0.42 19 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1661.3753 1685.1955 1721.6222 Red. masses -- 2.7387 1.2831 2.9322 Frc consts -- 4.4538 2.1468 5.1205 IR Inten -- 12.8156 4.9462 12.9198 Raman Activ -- 16.8057 18.4947 7.8296 Depolar (P) -- 0.5647 0.6606 0.7500 Depolar (U) -- 0.7218 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.18 0.07 0.01 -0.07 -0.03 -0.08 0.11 0.17 2 6 0.02 -0.07 -0.05 -0.02 0.03 0.03 0.09 -0.07 -0.16 3 6 0.02 0.07 -0.05 -0.02 -0.03 0.03 -0.09 -0.07 0.16 4 6 -0.02 -0.18 0.07 0.01 0.07 -0.03 0.08 0.11 -0.17 5 1 0.05 -0.23 -0.17 -0.01 0.08 0.06 0.01 -0.46 -0.13 6 1 0.05 0.23 -0.17 -0.01 -0.08 0.06 -0.01 -0.46 0.13 7 6 0.01 0.17 -0.01 0.00 -0.05 0.01 -0.01 0.00 0.00 8 1 -0.12 -0.07 0.15 0.01 0.01 -0.05 0.03 0.00 0.02 9 6 0.01 -0.17 -0.01 0.00 0.05 0.01 0.01 0.00 0.00 10 1 -0.12 0.07 0.15 0.01 -0.01 -0.05 -0.03 0.00 -0.02 11 1 0.00 0.07 -0.07 0.00 -0.04 0.01 0.16 -0.09 -0.20 12 1 0.00 -0.07 -0.07 0.00 0.04 0.01 -0.16 -0.09 0.20 13 6 -0.03 -0.05 0.02 -0.04 -0.01 0.03 0.00 0.01 -0.01 14 1 0.26 0.24 0.10 0.47 0.15 0.05 0.27 0.00 -0.03 15 1 0.03 0.25 -0.29 0.12 0.18 -0.42 0.06 0.06 -0.17 16 6 -0.03 0.05 0.02 -0.04 0.01 0.03 0.00 0.01 0.01 17 1 0.26 -0.24 0.10 0.47 -0.15 0.05 -0.27 0.00 0.03 18 1 0.03 -0.25 -0.29 0.12 -0.18 -0.42 -0.06 0.06 0.17 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.1386 2064.6733 3203.9833 Red. masses -- 12.7500 12.3289 1.0681 Frc consts -- 29.4546 30.9655 6.4600 IR Inten -- 655.9879 253.3056 14.9409 Raman Activ -- 21.6725 81.6188 53.2425 Depolar (P) -- 0.7500 0.1510 0.7500 Depolar (U) -- 0.8571 0.2624 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 7 6 -0.02 -0.06 0.02 -0.04 -0.05 0.02 0.00 0.00 0.00 8 1 0.06 0.09 -0.05 0.08 0.13 -0.03 0.00 0.00 0.00 9 6 0.02 -0.06 -0.02 -0.04 0.05 0.02 0.00 0.00 0.00 10 1 -0.06 0.09 0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 11 1 -0.05 0.00 0.00 0.04 -0.01 0.00 0.00 -0.02 0.00 12 1 0.05 0.00 0.00 0.04 0.01 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.06 -0.19 15 1 -0.01 0.01 0.01 0.01 -0.02 0.00 0.58 0.20 0.28 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 17 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.06 0.19 18 1 0.01 0.01 -0.01 0.01 0.02 0.00 -0.58 0.20 -0.28 19 6 0.24 0.51 -0.15 0.20 0.54 -0.12 0.00 0.00 0.00 20 6 -0.24 0.51 0.15 0.20 -0.54 -0.12 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 8 -0.14 -0.34 0.08 -0.12 -0.31 0.07 0.00 0.00 0.00 23 8 0.14 -0.34 -0.08 -0.12 0.31 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.1078 3245.7294 3268.1059 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5140 6.7914 6.9139 IR Inten -- 28.1795 8.5006 26.9926 Raman Activ -- 207.1800 32.5640 78.9694 Depolar (P) -- 0.1380 0.7500 0.7168 Depolar (U) -- 0.2425 0.8571 0.8351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 11 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 12 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 13 6 -0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 14 1 -0.03 0.09 -0.26 0.03 -0.24 0.64 0.03 -0.23 0.61 15 1 0.56 0.19 0.27 0.16 0.06 0.06 0.23 0.09 0.10 16 6 -0.04 0.02 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 17 1 -0.03 -0.09 -0.26 -0.03 -0.24 -0.64 0.03 0.23 0.61 18 1 0.55 -0.19 0.27 -0.16 0.06 -0.06 0.23 -0.09 0.10 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3351.6439 3355.8771 3369.9757 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1926 7.2221 7.3133 IR Inten -- 0.6041 0.6188 5.4102 Raman Activ -- 18.0428 98.1524 28.5034 Depolar (P) -- 0.7500 0.5643 0.7500 Depolar (U) -- 0.8571 0.7215 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.04 -0.01 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.04 0.01 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.04 5 1 -0.22 -0.21 0.31 0.14 0.14 -0.19 0.28 0.27 -0.40 6 1 0.22 -0.21 -0.31 0.14 -0.14 -0.19 -0.28 0.27 0.40 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 11 1 -0.08 0.54 -0.04 -0.10 0.64 -0.05 -0.06 0.43 -0.04 12 1 0.08 0.55 0.04 -0.10 -0.64 -0.05 0.06 0.43 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3384.8385 3454.8145 3473.1840 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6699 7.8208 IR Inten -- 3.2183 0.5701 2.0910 Raman Activ -- 150.1838 43.0052 76.3465 Depolar (P) -- 0.1576 0.7500 0.1333 Depolar (U) -- 0.2722 0.8571 0.2353 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.03 0.04 0.04 0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 0.28 -0.42 -0.49 -0.28 0.42 0.49 9 6 0.00 0.00 0.00 0.03 0.04 -0.04 0.02 0.04 -0.04 10 1 0.00 0.00 0.00 -0.28 -0.42 0.49 -0.28 -0.42 0.49 11 1 -0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 12 1 -0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.417212016.499112683.55713 X 0.99983 0.00000 -0.01856 Y 0.00000 1.00000 0.00000 Z 0.01856 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03228 Rotational constants (GHZ): 1.23662 0.89499 0.67252 1 imaginary frequencies ignored. Zero-point vibrational energy 513190.8 (Joules/Mol) 122.65554 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.52 204.38 219.43 275.81 288.53 (Kelvin) 375.08 378.38 583.01 630.79 708.13 855.12 889.83 915.31 934.65 984.98 1150.67 1174.09 1197.12 1215.15 1240.42 1276.01 1341.13 1371.00 1382.64 1384.11 1458.97 1543.13 1544.57 1590.61 1611.33 1652.27 1675.35 1679.38 1700.37 1706.39 1873.00 1885.54 1906.24 1988.30 2030.95 2057.50 2096.28 2183.02 2205.90 2228.87 2311.55 2378.61 2390.35 2424.62 2477.03 2848.97 2970.60 4609.81 4637.33 4669.87 4702.07 4822.26 4828.35 4848.64 4870.02 4970.70 4997.13 Zero-point correction= 0.195464 (Hartree/Particle) Thermal correction to Energy= 0.204890 Thermal correction to Enthalpy= 0.205834 Thermal correction to Gibbs Free Energy= 0.160236 Sum of electronic and zero-point Energies= -605.414904 Sum of electronic and thermal Energies= -605.405478 Sum of electronic and thermal Enthalpies= -605.404534 Sum of electronic and thermal Free Energies= -605.450132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.570 36.965 95.970 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.793 31.003 24.085 Vibration 1 0.597 1.971 4.299 Vibration 2 0.616 1.911 2.776 Vibration 3 0.619 1.900 2.641 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.839 2.128 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.459 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198054D-73 -73.703216 -169.707927 Total V=0 0.159886D+17 16.203812 37.310655 Vib (Bot) 0.210803D-87 -87.676123 -201.881733 Vib (Bot) 1 0.317519D+01 0.501770 1.155368 Vib (Bot) 2 0.143065D+01 0.155533 0.358127 Vib (Bot) 3 0.132859D+01 0.123390 0.284116 Vib (Bot) 4 0.104340D+01 0.018450 0.042483 Vib (Bot) 5 0.994104D+00 -0.002568 -0.005914 Vib (Bot) 6 0.744809D+00 -0.127955 -0.294627 Vib (Bot) 7 0.737461D+00 -0.132261 -0.304542 Vib (Bot) 8 0.438179D+00 -0.358349 -0.825128 Vib (Bot) 9 0.394796D+00 -0.403628 -0.929387 Vib (Bot) 10 0.336242D+00 -0.473348 -1.089924 Vib (Bot) 11 0.252696D+00 -0.597401 -1.375567 Vib (Bot) 12 0.236840D+00 -0.625544 -1.440369 Vib (V=0) 0.170179D+03 2.230905 5.136850 Vib (V=0) 1 0.371432D+01 0.569879 1.312195 Vib (V=0) 2 0.201550D+01 0.304384 0.700869 Vib (V=0) 3 0.191956D+01 0.283201 0.652095 Vib (V=0) 4 0.165701D+01 0.219326 0.505017 Vib (V=0) 5 0.161276D+01 0.207571 0.477949 Vib (V=0) 6 0.139707D+01 0.145219 0.334380 Vib (V=0) 7 0.139098D+01 0.143321 0.330010 Vib (V=0) 8 0.116483D+01 0.066263 0.152576 Vib (V=0) 9 0.113707D+01 0.055789 0.128459 Vib (V=0) 10 0.110254D+01 0.042396 0.097620 Vib (V=0) 11 0.106023D+01 0.025399 0.058484 Vib (V=0) 12 0.105326D+01 0.022534 0.051887 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100598D+07 6.002591 13.821476 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010959 0.000011883 -0.000006916 2 6 -0.000011021 0.000001846 0.000007812 3 6 0.000003320 -0.000002065 -0.000010602 4 6 -0.000002583 -0.000017928 -0.000001895 5 1 -0.000000577 0.000000354 -0.000000657 6 1 -0.000001524 -0.000000840 -0.000000479 7 6 0.000010752 -0.000000821 0.000006835 8 1 -0.000001109 -0.000000278 -0.000001201 9 6 0.000001517 0.000005617 0.000007147 10 1 0.000000493 -0.000003622 -0.000001529 11 1 -0.000004715 -0.000000209 0.000002889 12 1 -0.000005772 0.000001286 -0.000001810 13 6 0.000000330 -0.000000349 -0.000003125 14 1 0.000003131 0.000001010 0.000000860 15 1 -0.000000262 -0.000000140 0.000000645 16 6 0.000002211 0.000003888 0.000001620 17 1 -0.000000789 -0.000000046 -0.000000090 18 1 0.000000725 0.000001128 -0.000000403 19 6 -0.000003978 -0.000004650 0.000002123 20 6 0.000002801 0.000004215 0.000003016 21 8 -0.000001137 -0.000002657 -0.000001962 22 8 0.000000191 0.000001165 -0.000001050 23 8 -0.000002963 0.000001213 -0.000001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017928 RMS 0.000004575 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014688 RMS 0.000002212 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04464 0.00129 0.00504 0.01156 0.01174 Eigenvalues --- 0.01632 0.01664 0.01886 0.02216 0.02234 Eigenvalues --- 0.02454 0.02958 0.03228 0.03449 0.03620 Eigenvalues --- 0.04164 0.04583 0.04721 0.05129 0.05258 Eigenvalues --- 0.05529 0.05558 0.05758 0.06084 0.07551 Eigenvalues --- 0.07942 0.08309 0.08831 0.09372 0.09999 Eigenvalues --- 0.10968 0.12727 0.13406 0.14086 0.14244 Eigenvalues --- 0.16533 0.16920 0.21274 0.21466 0.24799 Eigenvalues --- 0.26531 0.27401 0.28110 0.29877 0.31415 Eigenvalues --- 0.35920 0.36259 0.36335 0.36853 0.37321 Eigenvalues --- 0.37696 0.38023 0.39790 0.39812 0.40095 Eigenvalues --- 0.40136 0.42118 0.42283 0.47672 0.48384 Eigenvalues --- 0.51516 1.01396 1.02673 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D3 1 0.56111 0.56111 -0.14146 0.14144 -0.13364 D33 R2 R13 D46 D20 1 0.13364 0.12685 -0.12631 -0.12574 0.12574 Angle between quadratic step and forces= 81.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59038 -0.00001 0.00000 -0.00004 -0.00004 2.59034 R2 2.63843 -0.00001 0.00000 -0.00001 -0.00001 2.63842 R3 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R4 4.21590 -0.00001 0.00000 0.00005 0.00005 4.21595 R5 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R6 2.86802 0.00000 0.00000 0.00002 0.00002 2.86804 R7 2.59036 0.00000 0.00000 -0.00002 -0.00002 2.59034 R8 4.21580 -0.00001 0.00000 0.00015 0.00015 4.21595 R9 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R10 2.86805 0.00000 0.00000 -0.00001 -0.00001 2.86804 R11 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R12 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R13 2.58929 0.00000 0.00000 -0.00003 -0.00003 2.58926 R14 2.79824 0.00000 0.00000 0.00001 0.00001 2.79825 R15 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R16 2.79825 0.00000 0.00000 0.00000 0.00000 2.79825 R17 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R18 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R19 2.94829 0.00000 0.00000 0.00001 0.00001 2.94830 R20 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R21 2.05032 0.00000 0.00000 0.00000 0.00000 2.05031 R22 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R23 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 R24 2.63448 0.00000 0.00000 0.00001 0.00001 2.63450 R25 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 A1 2.07488 0.00000 0.00000 0.00001 0.00001 2.07489 A2 2.09491 0.00000 0.00000 -0.00001 -0.00001 2.09490 A3 2.08572 0.00000 0.00000 -0.00002 -0.00002 2.08570 A4 1.70913 0.00000 0.00000 -0.00001 -0.00001 1.70911 A5 2.07993 0.00000 0.00000 0.00001 0.00001 2.07995 A6 2.09679 0.00000 0.00000 0.00001 0.00001 2.09679 A7 1.71726 0.00000 0.00000 -0.00008 -0.00008 1.71718 A8 1.63882 0.00000 0.00000 -0.00003 -0.00003 1.63880 A9 2.03516 0.00000 0.00000 0.00003 0.00003 2.03519 A10 1.70916 0.00000 0.00000 -0.00005 -0.00005 1.70911 A11 2.07997 0.00000 0.00000 -0.00002 -0.00002 2.07995 A12 2.09680 0.00000 0.00000 -0.00001 -0.00001 2.09679 A13 1.71723 0.00000 0.00000 -0.00005 -0.00005 1.71718 A14 1.63877 0.00001 0.00000 0.00003 0.00003 1.63880 A15 2.03513 0.00000 0.00000 0.00006 0.00006 2.03519 A16 2.07487 0.00000 0.00000 0.00002 0.00002 2.07489 A17 2.08572 0.00000 0.00000 -0.00002 -0.00002 2.08570 A18 2.09491 0.00000 0.00000 0.00000 0.00000 2.09490 A19 1.55884 0.00000 0.00000 -0.00004 -0.00004 1.55880 A20 1.87821 0.00000 0.00000 0.00001 0.00001 1.87822 A21 1.64759 0.00000 0.00000 0.00004 0.00004 1.64762 A22 2.21554 0.00000 0.00000 0.00000 0.00000 2.21554 A23 2.10307 0.00000 0.00000 0.00000 0.00000 2.10306 A24 1.88797 0.00000 0.00000 0.00000 0.00000 1.88798 A25 1.87823 0.00000 0.00000 -0.00001 -0.00001 1.87822 A26 1.55883 0.00000 0.00000 -0.00003 -0.00003 1.55880 A27 1.64764 0.00000 0.00000 -0.00002 -0.00002 1.64762 A28 2.21556 0.00000 0.00000 -0.00002 -0.00002 2.21554 A29 1.88796 0.00000 0.00000 0.00001 0.00001 1.88798 A30 2.10303 0.00000 0.00000 0.00004 0.00004 2.10306 A31 1.93119 0.00000 0.00000 0.00003 0.00003 1.93122 A32 1.86471 0.00000 0.00000 -0.00002 -0.00002 1.86469 A33 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A34 1.86324 0.00000 0.00000 -0.00001 -0.00001 1.86323 A35 1.93863 0.00000 0.00000 0.00001 0.00001 1.93864 A36 1.89848 0.00000 0.00000 -0.00001 -0.00001 1.89847 A37 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A38 1.93123 0.00000 0.00000 -0.00001 -0.00001 1.93122 A39 1.86468 0.00000 0.00000 0.00001 0.00001 1.86469 A40 1.93864 0.00000 0.00000 0.00000 0.00000 1.93864 A41 1.89848 0.00000 0.00000 -0.00001 -0.00001 1.89847 A42 1.86323 0.00000 0.00000 0.00000 0.00000 1.86323 A43 1.85213 0.00000 0.00000 0.00000 0.00000 1.85212 A44 2.29252 0.00000 0.00000 0.00000 0.00000 2.29252 A45 2.13849 0.00000 0.00000 0.00001 0.00001 2.13850 A46 1.85213 0.00000 0.00000 -0.00001 -0.00001 1.85212 A47 2.29250 0.00000 0.00000 0.00001 0.00001 2.29252 A48 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A49 1.93224 0.00000 0.00000 0.00000 0.00000 1.93225 D1 -1.13107 0.00000 0.00000 0.00003 0.00003 -1.13105 D2 -2.95091 0.00000 0.00000 0.00012 0.00012 -2.95078 D3 0.60060 0.00000 0.00000 -0.00001 -0.00001 0.60058 D4 1.75877 0.00000 0.00000 -0.00005 -0.00005 1.75872 D5 -0.06106 0.00000 0.00000 0.00004 0.00004 -0.06102 D6 -2.79274 0.00000 0.00000 -0.00009 -0.00009 -2.79284 D7 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D8 2.89122 0.00000 0.00000 -0.00010 -0.00010 2.89112 D9 -2.89110 0.00000 0.00000 -0.00002 -0.00002 -2.89112 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -3.05360 0.00000 0.00000 0.00004 0.00004 -3.05356 D12 0.98135 0.00000 0.00000 0.00006 0.00006 0.98140 D13 -0.94982 0.00000 0.00000 0.00004 0.00004 -0.94978 D14 -0.93830 0.00000 0.00000 0.00003 0.00003 -0.93827 D15 3.09664 0.00000 0.00000 0.00005 0.00005 3.09669 D16 1.16548 0.00000 0.00000 0.00003 0.00003 1.16551 D17 1.11478 0.00000 0.00000 0.00004 0.00004 1.11482 D18 -1.13346 0.00000 0.00000 0.00006 0.00006 -1.13340 D19 -3.06462 0.00000 0.00000 0.00004 0.00004 -3.06459 D20 -0.56524 0.00000 0.00000 0.00015 0.00015 -0.56509 D21 -2.74470 0.00000 0.00000 0.00015 0.00015 -2.74455 D22 1.51660 0.00000 0.00000 0.00015 0.00015 1.51675 D23 1.20627 0.00000 0.00000 0.00012 0.00012 1.20639 D24 -0.97319 0.00000 0.00000 0.00012 0.00012 -0.97307 D25 -2.99508 0.00000 0.00000 0.00012 0.00012 -2.99497 D26 2.97611 0.00000 0.00000 0.00002 0.00002 2.97613 D27 0.79665 0.00000 0.00000 0.00002 0.00002 0.79667 D28 -1.22524 0.00000 0.00000 0.00002 0.00002 -1.22522 D29 1.13099 0.00000 0.00000 0.00005 0.00005 1.13105 D30 -1.75878 0.00000 0.00000 0.00006 0.00006 -1.75872 D31 2.95082 0.00000 0.00000 -0.00004 -0.00004 2.95078 D32 0.06105 0.00000 0.00000 -0.00003 -0.00003 0.06102 D33 -0.60064 0.00000 0.00000 0.00006 0.00006 -0.60058 D34 2.79277 0.00000 0.00000 0.00006 0.00006 2.79284 D35 -0.98146 0.00000 0.00000 0.00006 0.00006 -0.98140 D36 3.05346 0.00000 0.00000 0.00010 0.00010 3.05356 D37 0.94972 0.00000 0.00000 0.00006 0.00006 0.94978 D38 -3.09680 0.00000 0.00000 0.00011 0.00011 -3.09669 D39 0.93813 0.00000 0.00000 0.00014 0.00014 0.93827 D40 -1.16561 0.00000 0.00000 0.00011 0.00011 -1.16551 D41 1.13336 0.00000 0.00000 0.00005 0.00005 1.13340 D42 -1.11491 0.00000 0.00000 0.00008 0.00008 -1.11482 D43 3.06454 0.00000 0.00000 0.00005 0.00005 3.06459 D44 2.74443 0.00000 0.00000 0.00011 0.00011 2.74455 D45 -1.51685 0.00000 0.00000 0.00011 0.00011 -1.51675 D46 0.56501 0.00000 0.00000 0.00008 0.00008 0.56509 D47 0.97292 0.00000 0.00000 0.00016 0.00016 0.97307 D48 2.99481 0.00000 0.00000 0.00015 0.00015 2.99497 D49 -1.20651 0.00000 0.00000 0.00012 0.00012 -1.20639 D50 -0.79686 0.00000 0.00000 0.00019 0.00019 -0.79667 D51 1.22504 0.00000 0.00000 0.00018 0.00018 1.22522 D52 -2.97628 0.00000 0.00000 0.00015 0.00015 -2.97613 D53 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D54 1.79579 0.00000 0.00000 -0.00012 -0.00012 1.79567 D55 -1.76087 0.00000 0.00000 -0.00004 -0.00004 -1.76091 D56 -1.79566 0.00000 0.00000 -0.00001 -0.00001 -1.79567 D57 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D58 2.72659 0.00000 0.00000 0.00001 0.00001 2.72660 D59 1.76093 0.00000 0.00000 -0.00002 -0.00002 1.76091 D60 -2.72653 0.00000 0.00000 -0.00007 -0.00007 -2.72660 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.83519 0.00000 0.00000 0.00003 0.00003 1.83523 D63 -1.29569 0.00000 0.00000 0.00002 0.00002 -1.29567 D64 -2.84578 0.00000 0.00000 0.00001 0.00001 -2.84578 D65 0.30652 0.00000 0.00000 -0.00001 -0.00001 0.30651 D66 -0.08750 0.00000 0.00000 0.00001 0.00001 -0.08749 D67 3.06481 0.00000 0.00000 0.00000 0.00000 3.06480 D68 -1.83522 0.00000 0.00000 0.00000 0.00000 -1.83523 D69 1.29562 0.00000 0.00000 0.00004 0.00004 1.29567 D70 0.08750 0.00000 0.00000 -0.00002 -0.00002 0.08749 D71 -3.06483 0.00000 0.00000 0.00003 0.00003 -3.06480 D72 2.84575 0.00000 0.00000 0.00003 0.00003 2.84578 D73 -0.30659 0.00000 0.00000 0.00008 0.00008 -0.30651 D74 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D75 2.17556 0.00000 0.00000 -0.00017 -0.00017 2.17538 D76 -2.06184 0.00000 0.00000 -0.00018 -0.00018 -2.06203 D77 -2.17517 0.00000 0.00000 -0.00022 -0.00022 -2.17538 D78 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D79 2.04601 0.00000 0.00000 -0.00023 -0.00023 2.04578 D80 2.06223 0.00000 0.00000 -0.00021 -0.00021 2.06203 D81 -2.04557 0.00000 0.00000 -0.00021 -0.00021 -2.04578 D82 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D83 0.14658 0.00000 0.00000 -0.00002 -0.00002 0.14655 D84 -3.00455 0.00000 0.00000 -0.00001 -0.00001 -3.00456 D85 -0.14658 0.00000 0.00000 0.00003 0.00003 -0.14655 D86 3.00458 0.00000 0.00000 -0.00002 -0.00002 3.00456 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.959943D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3962 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0722 -DE/DX = 0.0 ! ! R4 R(2,7) 2.231 -DE/DX = 0.0 ! ! R5 R(2,12) 1.074 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5177 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3708 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2309 -DE/DX = 0.0 ! ! R9 R(3,11) 1.074 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5177 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0722 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0651 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3702 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4808 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0651 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4808 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0817 -DE/DX = 0.0 ! ! R18 R(13,15) 1.085 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5602 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0817 -DE/DX = 0.0 ! ! R21 R(16,18) 1.085 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3941 -DE/DX = 0.0 ! ! R23 R(19,22) 1.1917 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3941 -DE/DX = 0.0 ! ! R25 R(20,23) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.882 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0296 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.5027 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.9257 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.1715 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.137 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.3919 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.8977 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.6064 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.9276 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.1735 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.138 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.3902 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.8948 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.6044 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.8814 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.5027 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0293 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.3152 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.6136 -DE/DX = 0.0 ! ! A21 A(2,7,19) 94.3997 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.9409 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.4969 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.1728 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.6144 -DE/DX = 0.0 ! ! A26 A(3,9,10) 89.3142 -DE/DX = 0.0 ! ! A27 A(3,9,20) 94.4031 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.9423 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.1724 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.4945 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.6492 -DE/DX = 0.0 ! ! A32 A(3,13,15) 106.8402 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.4718 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.7558 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.0754 -DE/DX = 0.0 ! ! A36 A(15,13,16) 108.7751 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.4709 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.6512 -DE/DX = 0.0 ! ! A39 A(2,16,18) 106.8384 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.0762 -DE/DX = 0.0 ! ! A41 A(13,16,18) 108.7752 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.7555 -DE/DX = 0.0 ! ! A43 A(7,19,21) 106.1191 -DE/DX = 0.0 ! ! A44 A(7,19,22) 131.3516 -DE/DX = 0.0 ! ! A45 A(21,19,22) 122.5265 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.1193 -DE/DX = 0.0 ! ! A47 A(9,20,23) 131.3508 -DE/DX = 0.0 ! ! A48 A(21,20,23) 122.527 -DE/DX = 0.0 ! ! A49 A(19,21,20) 110.7093 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -64.8057 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0745 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4116 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.7702 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -3.4985 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -160.0124 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0055 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.6545 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.6477 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0013 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.9584 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.227 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.4205 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.7609 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.4246 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 66.777 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 63.8721 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9425 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -175.59 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.3858 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.2595 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.8946 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.1139 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.7598 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.6057 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 170.5185 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.6448 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -70.2011 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 64.8011 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.7706 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.0696 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 3.4979 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4142 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 160.0141 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.2337 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.9504 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.4149 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.4334 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.7507 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -66.7848 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9365 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -63.8794 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 175.5851 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.2444 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.9093 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.3726 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.7439 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.5902 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.1279 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.6568 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 70.1895 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -170.5286 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0038 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 102.8912 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -100.8904 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -102.8837 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0037 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 156.2222 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 100.894 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -156.2186 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0001 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 105.1489 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) -74.2373 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) -163.0515 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) 17.5623 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) -5.0134 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) 175.6004 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) -105.1506 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) 74.2337 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) 5.0136 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) -175.602 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) 163.0492 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) -17.5664 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0098 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 124.6501 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -118.1348 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -124.6279 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0124 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 117.2275 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 118.1572 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -117.2025 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0125 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) 8.3983 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) -172.1481 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) -8.3984 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) 172.1497 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RHF|3-21G|C10H10O3|KL1111|22-Mar-2 015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |Title Card Required||0,1|C,0.9022296049,-0.6596832916,1.4847935006|C, 1.3483235446,-1.3250362172,0.3724436329|C,1.2912128742,1.394558612,0.3 42029653|C,0.8729741259,0.7361203354,1.4692041633|H,0.3720793164,-1.19 04017478,2.2508637006|H,0.3207133803,1.2611327809,2.223495253|C,-0.270 0537607,-0.6993878432,-1.0299076036|H,0.1445617205,-1.3392357631,-1.77 36048804|C,-0.2988434396,0.6704163526,-1.0451543304|H,0.0888164839,1.3 104347597,-1.8031099933|H,1.1080962905,2.4491432435,0.253441072|H,1.20 96487898,-2.3880938597,0.3075700499|C,2.4237624024,0.8287028206,-0.494 9721475|H,2.3746192013,1.2053460736,-1.5077632877|H,3.3480497283,1.202 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MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 22 12:28:45 2015.