Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10708. 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-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Die ls Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Endo_Pro duct.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99071 -1.03715 0. C 2.51695 -1.03715 0. C 1.64644 1.37098 0. C 0.47297 0.39509 0.00078 H 0.61739 -1.58484 0.90259 H -0.16314 0.5769 0.90428 C 3.01544 -0.30525 -1.24306 H 4.13516 -0.31222 -1.25645 C 2.49708 1.12677 -1.24345 H 3.35284 1.84888 -1.25811 H 1.26535 2.42523 0.00003 H 2.89802 -2.0914 0. C 2.49837 1.12724 1.24265 H 3.35476 1.84865 1.2555 H 1.88441 1.318 2.15952 C 3.01556 -0.30521 1.24298 H 4.13527 -0.31316 1.25689 H 2.66424 -0.84404 2.15961 O 1.57662 0.26995 -3.31076 C 1.6509 1.38713 -2.50352 O 1.07417 2.41631 -2.84187 C 2.53343 -1.04712 -2.50358 O 2.80304 -2.21644 -2.76106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,9) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.5229 estimate D2E/DX2 ! ! R14 R(7,22) 1.54 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,20) 1.54 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,20) 1.3803 estimate D2E/DX2 ! ! R23 R(19,22) 1.8171 estimate D2E/DX2 ! ! R24 R(20,21) 1.2273 estimate D2E/DX2 ! ! R25 R(22,23) 1.2273 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.474 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2554 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.0651 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2558 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4724 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4716 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A21 A(2,7,22) 109.4757 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.2543 estimate D2E/DX2 ! ! A23 A(8,7,22) 107.4686 estimate D2E/DX2 ! ! A24 A(9,7,22) 110.2569 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.4759 estimate D2E/DX2 ! ! A27 A(3,9,20) 109.4711 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.2576 estimate D2E/DX2 ! ! A29 A(7,9,20) 110.2551 estimate D2E/DX2 ! ! A30 A(10,9,20) 107.4672 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(20,19,22) 107.3695 estimate D2E/DX2 ! ! A44 A(9,20,19) 111.7928 estimate D2E/DX2 ! ! A45 A(9,20,21) 128.7224 estimate D2E/DX2 ! ! A46 A(19,20,21) 119.4848 estimate D2E/DX2 ! ! A47 A(7,22,19) 100.3255 estimate D2E/DX2 ! ! A48 A(7,22,23) 124.1894 estimate D2E/DX2 ! ! A49 A(19,22,23) 135.4851 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 179.2401 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 58.7508 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -61.7415 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -120.693 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 120.8001 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0547 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -179.3055 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 59.4798 estimate D2E/DX2 ! ! D13 D(1,2,7,22) -61.7407 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -58.817 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D16 D(12,2,7,22) 58.7478 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 61.6732 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D19 D(16,2,7,22) 179.2379 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 61.6849 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.2968 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -179.3038 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -58.8127 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 61.6755 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 179.2366 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 61.6739 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 58.7461 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -58.8166 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -61.744 estimate D2E/DX2 ! ! D43 D(13,3,9,20) -179.3067 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 59.4837 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.6822 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.2441 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5352 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 120.8031 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.692 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -120.6921 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0593 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 118.5642 estimate D2E/DX2 ! ! D59 D(22,7,9,3) 120.8021 estimate D2E/DX2 ! ! D60 D(22,7,9,10) -118.4465 estimate D2E/DX2 ! ! D61 D(22,7,9,20) 0.0584 estimate D2E/DX2 ! ! D62 D(2,7,22,19) 120.9961 estimate D2E/DX2 ! ! D63 D(2,7,22,23) -59.0029 estimate D2E/DX2 ! ! D64 D(8,7,22,19) -120.1908 estimate D2E/DX2 ! ! D65 D(8,7,22,23) 59.8103 estimate D2E/DX2 ! ! D66 D(9,7,22,19) 0.0075 estimate D2E/DX2 ! ! D67 D(9,7,22,23) -179.9915 estimate D2E/DX2 ! ! D68 D(3,9,20,19) -121.1033 estimate D2E/DX2 ! ! D69 D(3,9,20,21) 58.8956 estimate D2E/DX2 ! ! D70 D(7,9,20,19) -0.1184 estimate D2E/DX2 ! ! D71 D(7,9,20,21) 179.8805 estimate D2E/DX2 ! ! D72 D(10,9,20,19) 120.0819 estimate D2E/DX2 ! ! D73 D(10,9,20,21) -59.9193 estimate D2E/DX2 ! ! D74 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 120.794 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D78 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D83 D(22,19,20,9) 0.1173 estimate D2E/DX2 ! ! D84 D(22,19,20,21) -179.8818 estimate D2E/DX2 ! ! D85 D(20,19,22,7) -0.0779 estimate D2E/DX2 ! ! D86 D(20,19,22,23) 179.9209 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990712 -1.037152 0.000000 2 6 0 2.516945 -1.037152 0.000000 3 6 0 1.646439 1.370979 0.000000 4 6 0 0.472974 0.395090 0.000781 5 1 0 0.617388 -1.584836 0.902587 6 1 0 -0.163137 0.576899 0.904278 7 6 0 3.015442 -0.305247 -1.243064 8 1 0 4.135162 -0.312217 -1.256450 9 6 0 2.497078 1.126766 -1.243446 10 1 0 3.352836 1.848879 -1.258114 11 1 0 1.265351 2.425234 0.000032 12 1 0 2.898021 -2.091403 0.000002 13 6 0 2.498370 1.127235 1.242648 14 1 0 3.354763 1.848648 1.255504 15 1 0 1.884408 1.317995 2.159518 16 6 0 3.015561 -0.305207 1.242975 17 1 0 4.135271 -0.313158 1.256890 18 1 0 2.664238 -0.844045 2.159612 19 8 0 1.576620 0.269953 -3.310757 20 6 0 1.650899 1.387131 -2.503522 21 8 0 1.074166 2.416308 -2.841872 22 6 0 2.533430 -1.047116 -2.503577 23 8 0 2.803045 -2.216440 -2.761058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119818 2.173232 3.257369 2.180417 0.000000 6 H 2.180424 3.256642 2.173211 1.119821 2.298330 7 C 2.486046 1.526235 2.495819 2.915779 3.462922 8 H 3.462913 2.173206 3.256618 3.936056 4.319228 9 C 2.915105 2.495815 1.526232 2.486051 3.935921 10 H 3.935944 3.257413 2.173253 3.462936 4.893026 11 H 3.473261 3.681658 1.121018 2.179300 4.161144 12 H 2.179283 1.121010 3.681650 3.473255 2.504507 13 C 2.915781 2.495815 1.526228 2.486061 3.317991 14 H 3.936098 3.256696 2.173207 3.462928 4.405291 15 H 3.317970 3.257351 2.173236 2.739351 3.407586 16 C 2.486110 1.526220 2.495813 2.915169 2.739443 17 H 3.462974 2.173228 3.257357 3.935968 3.757419 18 H 2.738960 2.173226 3.256712 3.316270 2.513658 19 O 3.607343 3.681555 3.489735 3.492847 4.702407 20 C 3.546917 3.590934 2.503578 2.939930 4.637059 21 O 4.473208 4.699386 3.081630 3.539411 5.498979 22 C 2.940744 2.503652 3.591913 3.549260 3.944910 23 O 3.506952 3.015960 4.672340 4.458372 4.312577 6 7 8 9 10 6 H 0.000000 7 C 3.936067 0.000000 8 H 4.892305 1.119822 0.000000 9 C 3.462920 1.522945 2.180404 0.000000 10 H 4.319252 2.180440 2.298341 1.119814 0.000000 11 H 2.504911 3.473274 4.160313 2.179314 2.504538 12 H 4.160317 2.179301 2.504934 3.473259 4.161194 13 C 2.738792 2.915156 3.316112 2.486094 2.739469 14 H 3.757170 3.316209 3.404155 2.738884 2.513619 15 H 2.513422 3.935952 4.403671 3.462961 3.757436 16 C 3.316165 2.486039 2.738737 2.915761 3.318025 17 H 4.403731 2.739316 2.513340 3.317942 3.407617 18 H 3.404261 3.462925 3.757118 3.936095 4.405322 19 O 4.570284 2.583877 3.332452 2.419741 3.140270 20 C 3.944655 2.512941 3.257995 1.540000 2.158898 21 O 4.352928 3.705617 4.396374 2.498512 2.832420 22 C 4.639222 1.540000 2.158923 2.512970 3.257207 23 O 5.480481 2.449914 2.768474 3.684263 4.368974 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 O 3.962758 4.275889 4.724199 5.148283 5.578265 20 C 2.737533 4.463535 3.849616 4.152882 4.669395 21 O 2.848342 5.632242 4.513687 4.723542 5.184273 22 C 4.464672 2.737037 4.331655 4.815676 5.268723 23 O 5.615448 2.765522 5.225194 5.741264 6.127658 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 O 4.810181 5.267838 5.687604 0.000000 20 C 4.331576 4.817031 5.267810 1.380302 0.000000 21 O 5.278412 5.798293 6.178436 2.253698 1.227317 22 C 3.849615 4.152795 4.669442 1.817056 2.589289 23 O 4.441876 4.641252 5.110356 2.826382 3.792030 21 22 23 21 O 0.000000 22 C 3.773487 0.000000 23 O 4.945494 1.227317 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 -0.978546 0.676303 1.486972 2 6 0 -1.128742 1.200344 0.061416 3 6 0 -0.890856 -1.349042 0.031170 4 6 0 -0.837839 -0.840025 1.469040 5 1 0 -1.872819 0.975556 2.090889 6 1 0 -1.661043 -1.312826 2.063003 7 6 0 0.102997 0.803744 -0.747854 8 1 0 0.005660 1.195972 -1.792211 9 6 0 0.244907 -0.712476 -0.765203 10 1 0 0.220905 -1.092118 -1.818427 11 1 0 -0.786745 -2.465137 0.017920 12 1 0 -1.232886 2.316428 0.074678 13 6 0 -2.224221 -0.944931 -0.591892 14 1 0 -2.275665 -1.326274 -1.643529 15 1 0 -3.062320 -1.419742 -0.020811 16 6 0 -2.365988 0.571292 -0.573301 17 1 0 -2.490500 0.961881 -1.615387 18 1 0 -3.275820 0.868519 0.007956 19 8 0 2.334451 -0.034492 0.249338 20 6 0 1.596065 -1.128515 -0.154560 21 8 0 2.053903 -2.256709 -0.000063 22 6 0 1.355400 1.449411 -0.126402 23 8 0 1.510667 2.658840 0.013175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1607782 0.9170471 0.6368134 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4529881097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.269493550703E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0006 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55593 -1.46492 -1.43044 -1.31334 -1.21552 Alpha occ. eigenvalues -- -1.20536 -1.13925 -0.96925 -0.88279 -0.84310 Alpha occ. eigenvalues -- -0.80834 -0.79263 -0.67854 -0.66733 -0.65831 Alpha occ. eigenvalues -- -0.62814 -0.61254 -0.59422 -0.57898 -0.57069 Alpha occ. eigenvalues -- -0.55534 -0.54336 -0.51579 -0.50986 -0.50871 Alpha occ. eigenvalues -- -0.50468 -0.48205 -0.46874 -0.43946 -0.43447 Alpha occ. eigenvalues -- -0.42571 -0.41740 -0.39946 -0.34856 Alpha virt. eigenvalues -- -0.03765 -0.02232 -0.00393 0.05011 0.07662 Alpha virt. eigenvalues -- 0.09243 0.09360 0.09565 0.11297 0.11374 Alpha virt. eigenvalues -- 0.11609 0.11951 0.12235 0.12685 0.13067 Alpha virt. eigenvalues -- 0.13838 0.13986 0.14204 0.14675 0.15053 Alpha virt. eigenvalues -- 0.15310 0.15422 0.15866 0.16870 0.17141 Alpha virt. eigenvalues -- 0.18986 0.19659 0.24743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.194123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.076019 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.078466 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136589 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855320 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855334 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.118180 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.864195 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.141237 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872282 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872331 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883008 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.164102 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900862 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.906329 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.162337 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.903759 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.904065 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.312551 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.690911 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.300439 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.614908 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.192653 Mulliken charges: 1 1 C -0.194123 2 C -0.076019 3 C -0.078466 4 C -0.136589 5 H 0.144680 6 H 0.144666 7 C -0.118180 8 H 0.135805 9 C -0.141237 10 H 0.127718 11 H 0.127669 12 H 0.116992 13 C -0.164102 14 H 0.099138 15 H 0.093671 16 C -0.162337 17 H 0.096241 18 H 0.095935 19 O -0.312551 20 C 0.309089 21 O -0.300439 22 C 0.385092 23 O -0.192653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049443 2 C 0.040973 3 C 0.049203 4 C 0.008077 7 C 0.017624 9 C -0.013519 13 C 0.028707 16 C 0.029839 19 O -0.312551 20 C 0.309089 21 O -0.300439 22 C 0.385092 23 O -0.192653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3652 Y= 1.4949 Z= -2.5647 Tot= 7.0234 N-N= 4.674529881097D+02 E-N=-8.377191033393D+02 KE=-4.680651739200D+01 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 -0.009308919 0.150096891 0.058319663 2 6 -0.024470404 -0.017554588 -0.025011680 3 6 -0.026890236 -0.001936220 -0.026211143 4 6 0.091874589 -0.122241745 0.061800796 5 1 -0.014020624 -0.014877311 -0.031186783 6 1 -0.021643786 0.002707624 -0.031647159 7 6 -0.011766657 -0.001839017 -0.024533897 8 1 0.002949714 -0.000790296 -0.002459789 9 6 -0.009837811 0.011453281 -0.012487290 10 1 0.001725719 0.001549778 -0.000503880 11 1 0.000020869 0.001372337 -0.001232381 12 1 0.000819393 -0.001129841 -0.000557464 13 6 -0.000377250 -0.005872571 0.003206109 14 1 -0.000565275 0.000591780 -0.000968603 15 1 -0.000176513 0.000359284 0.000060186 16 6 -0.002589690 0.004988699 0.002318045 17 1 0.000059593 -0.000721865 -0.000742877 18 1 -0.000052386 -0.000692405 -0.000286369 19 8 0.035472419 -0.030553369 0.036771026 20 6 0.015823155 -0.057299320 -0.007123998 21 8 0.003090775 -0.005871190 -0.000755965 22 6 0.005225495 0.020521141 0.023651924 23 8 -0.035362171 0.067738922 -0.020418472 ------------------------------------------------------------------- Cartesian Forces: Max 0.150096891 RMS 0.032905384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116630148 RMS 0.016324445 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00410 0.00526 0.00688 0.00739 Eigenvalues --- 0.00826 0.02063 0.02212 0.02865 0.02904 Eigenvalues --- 0.03304 0.03778 0.04406 0.04572 0.04644 Eigenvalues --- 0.04781 0.04837 0.05073 0.05267 0.05369 Eigenvalues --- 0.05494 0.06231 0.07626 0.07797 0.07900 Eigenvalues --- 0.07901 0.08059 0.08275 0.09029 0.09417 Eigenvalues --- 0.10470 0.11228 0.12638 0.14175 0.16074 Eigenvalues --- 0.19017 0.22395 0.25000 0.25000 0.25224 Eigenvalues --- 0.25563 0.26259 0.27454 0.27900 0.28038 Eigenvalues --- 0.28310 0.29605 0.29774 0.29836 0.29948 Eigenvalues --- 0.31461 0.31462 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31583 Eigenvalues --- 0.46835 0.92213 0.92213 RFO step: Lambda=-1.24323337D-01 EMin= 2.34660308D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.02950845 RMS(Int)= 0.00105162 Iteration 2 RMS(Cart)= 0.00106308 RMS(Int)= 0.00043462 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00043462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.01707 0.00000 -0.02691 -0.02670 2.85746 R2 2.87795 -0.11663 0.00000 -0.16493 -0.16420 2.71375 R3 2.11615 -0.01319 0.00000 -0.01661 -0.01661 2.09954 R4 2.88417 0.00202 0.00000 0.00446 0.00433 2.88850 R5 2.11840 0.00134 0.00000 0.00169 0.00169 2.12010 R6 2.88414 0.00131 0.00000 0.00465 0.00457 2.88871 R7 2.88416 -0.01645 0.00000 -0.02593 -0.02561 2.85855 R8 2.88416 0.00043 0.00000 0.00202 0.00183 2.88599 R9 2.11842 0.00128 0.00000 0.00162 0.00162 2.12004 R10 2.88415 0.00093 0.00000 0.00385 0.00376 2.88791 R11 2.11615 -0.01280 0.00000 -0.01612 -0.01612 2.10003 R12 2.11616 0.00298 0.00000 0.00376 0.00376 2.11991 R13 2.87795 -0.02169 0.00000 -0.02423 -0.02472 2.85323 R14 2.91018 -0.02722 0.00000 -0.03412 -0.03394 2.87623 R15 2.11614 0.00232 0.00000 0.00293 0.00293 2.11907 R16 2.91018 -0.02059 0.00000 -0.03109 -0.03128 2.87890 R17 2.11617 -0.00006 0.00000 -0.00008 -0.00008 2.11609 R18 2.11615 0.00021 0.00000 0.00026 0.00026 2.11641 R19 2.87796 -0.00252 0.00000 0.00483 0.00457 2.88253 R20 2.11616 0.00006 0.00000 0.00007 0.00007 2.11623 R21 2.11615 0.00012 0.00000 0.00015 0.00015 2.11630 R22 2.60839 -0.04576 0.00000 -0.04231 -0.04243 2.56597 R23 3.43374 -0.08216 0.00000 -0.17286 -0.17274 3.26100 R24 2.31929 -0.00617 0.00000 -0.00327 -0.00327 2.31603 R25 2.31929 -0.06802 0.00000 -0.03603 -0.03603 2.28326 A1 1.91767 0.01509 0.00000 0.02492 0.02490 1.94257 A2 1.91068 0.01527 0.00000 0.05199 0.05032 1.96101 A3 1.92432 0.00080 0.00000 0.01729 0.01460 1.93892 A4 1.90352 0.00101 0.00000 0.00864 0.00858 1.91210 A5 1.91765 0.00865 0.00000 0.01286 0.01302 1.93067 A6 1.90361 -0.01308 0.00000 -0.02504 -0.02511 1.87849 A7 1.91767 -0.00547 0.00000 -0.00925 -0.00943 1.90824 A8 1.90352 0.00719 0.00000 0.00159 0.00181 1.90533 A9 1.91767 0.00163 0.00000 0.01098 0.01098 1.92865 A10 1.90353 0.00082 0.00000 0.00867 0.00855 1.91208 A11 1.91767 0.00898 0.00000 0.01317 0.01330 1.93097 A12 1.90355 -0.01393 0.00000 -0.02686 -0.02682 1.87673 A13 1.91768 -0.00599 0.00000 -0.01001 -0.01015 1.90753 A14 1.90358 0.00811 0.00000 0.00252 0.00269 1.90627 A15 1.91763 0.00193 0.00000 0.01228 0.01228 1.92991 A16 1.91766 0.01684 0.00000 0.02829 0.02823 1.94589 A17 1.92433 0.00089 0.00000 0.01855 0.01557 1.93990 A18 1.91065 0.01536 0.00000 0.05305 0.05113 1.96179 A19 1.91064 0.00030 0.00000 0.00320 0.00324 1.91388 A20 1.91766 -0.00377 0.00000 -0.00354 -0.00375 1.91391 A21 1.91071 0.00905 0.00000 0.01014 0.01022 1.92093 A22 1.92430 0.00840 0.00000 0.01214 0.01221 1.93651 A23 1.87568 -0.00134 0.00000 -0.00208 -0.00219 1.87349 A24 1.92435 -0.01245 0.00000 -0.01964 -0.01958 1.90477 A25 1.91767 -0.00381 0.00000 -0.00256 -0.00261 1.91506 A26 1.91071 -0.00044 0.00000 0.00189 0.00189 1.91260 A27 1.91063 0.01148 0.00000 0.01720 0.01710 1.92773 A28 1.92436 0.00894 0.00000 0.01366 0.01369 1.93805 A29 1.92431 -0.01565 0.00000 -0.03213 -0.03216 1.89216 A30 1.87566 -0.00029 0.00000 0.00231 0.00231 1.87796 A31 1.91065 0.00109 0.00000 0.00040 0.00048 1.91112 A32 1.91069 0.00260 0.00000 0.00218 0.00221 1.91290 A33 1.91766 -0.00763 0.00000 -0.00926 -0.00942 1.90824 A34 1.87565 -0.00115 0.00000 -0.00031 -0.00035 1.87530 A35 1.92434 0.00597 0.00000 0.00780 0.00787 1.93221 A36 1.92436 -0.00068 0.00000 -0.00058 -0.00057 1.92379 A37 1.91767 -0.00699 0.00000 -0.00781 -0.00796 1.90971 A38 1.91068 0.00143 0.00000 0.00099 0.00105 1.91173 A39 1.91069 0.00173 0.00000 0.00039 0.00043 1.91112 A40 1.92436 0.00552 0.00000 0.00731 0.00740 1.93176 A41 1.92433 -0.00047 0.00000 -0.00050 -0.00051 1.92382 A42 1.87561 -0.00104 0.00000 -0.00020 -0.00023 1.87538 A43 1.87395 -0.00587 0.00000 -0.00454 -0.00460 1.86935 A44 1.95115 0.01498 0.00000 0.01953 0.01923 1.97038 A45 2.24663 -0.00484 0.00000 -0.00584 -0.00569 2.24094 A46 2.08540 -0.01014 0.00000 -0.01370 -0.01355 2.07186 A47 1.75101 0.01898 0.00000 0.03677 0.03707 1.78808 A48 2.16751 0.03730 0.00000 0.05090 0.05074 2.21826 A49 2.36466 -0.05628 0.00000 -0.08767 -0.08782 2.27684 D1 -1.03920 0.00546 0.00000 0.01656 0.01703 -1.02218 D2 3.14105 0.00623 0.00000 0.01464 0.01510 -3.12704 D3 1.03806 0.00707 0.00000 0.00886 0.00948 1.04754 D4 3.12833 -0.01480 0.00000 -0.05372 -0.05442 3.07391 D5 1.02539 -0.01403 0.00000 -0.05564 -0.05635 0.96905 D6 -1.07759 -0.01319 0.00000 -0.06142 -0.06196 -1.13956 D7 0.00091 0.00053 0.00000 0.00151 0.00153 0.00245 D8 -2.10649 -0.02999 0.00000 -0.09455 -0.09473 -2.20122 D9 2.10836 0.02975 0.00000 0.09328 0.09344 2.20180 D10 0.00095 -0.00077 0.00000 -0.00278 -0.00282 -0.00186 D11 -3.12947 -0.00924 0.00000 -0.01958 -0.01970 3.13401 D12 1.03812 -0.01744 0.00000 -0.03440 -0.03452 1.00360 D13 -1.07758 -0.00542 0.00000 -0.01432 -0.01441 -1.09199 D14 -1.02655 -0.00135 0.00000 -0.00409 -0.00418 -1.03073 D15 3.14104 -0.00955 0.00000 -0.01891 -0.01900 3.12204 D16 1.02534 0.00248 0.00000 0.00117 0.00111 1.02645 D17 1.07640 0.00177 0.00000 0.00471 0.00461 1.08101 D18 -1.03920 -0.00643 0.00000 -0.01011 -0.01021 -1.04940 D19 3.12829 0.00560 0.00000 0.00998 0.00990 3.13820 D20 -1.03907 0.00661 0.00000 0.01133 0.01134 -1.02773 D21 3.12841 0.00329 0.00000 0.00658 0.00657 3.13498 D22 1.07660 0.00270 0.00000 0.00602 0.00598 1.08258 D23 1.03819 0.00437 0.00000 0.00802 0.00814 1.04633 D24 -1.07751 0.00105 0.00000 0.00328 0.00336 -1.07415 D25 -3.12932 0.00047 0.00000 0.00271 0.00278 -3.12654 D26 3.14114 0.00314 0.00000 0.00440 0.00444 -3.13760 D27 1.02544 -0.00019 0.00000 -0.00034 -0.00033 1.02511 D28 -1.02637 -0.00077 0.00000 -0.00091 -0.00092 -1.02729 D29 1.03811 -0.00598 0.00000 -0.01939 -0.01997 1.01814 D30 -3.12944 0.01556 0.00000 0.05524 0.05599 -3.07345 D31 3.14108 -0.00731 0.00000 -0.01820 -0.01878 3.12230 D32 -1.02647 0.01423 0.00000 0.05643 0.05718 -0.96929 D33 -1.03919 -0.00810 0.00000 -0.01177 -0.01248 -1.05167 D34 1.07644 0.01344 0.00000 0.06287 0.06348 1.13992 D35 -1.03920 0.01825 0.00000 0.03796 0.03807 -1.00113 D36 3.12827 0.00988 0.00000 0.02147 0.02154 -3.13338 D37 1.07641 0.00379 0.00000 0.00754 0.00743 1.08384 D38 3.14103 0.01039 0.00000 0.02253 0.02268 -3.11948 D39 1.02531 0.00202 0.00000 0.00605 0.00615 1.03146 D40 -1.02654 -0.00407 0.00000 -0.00789 -0.00796 -1.03450 D41 1.03808 0.00664 0.00000 0.01203 0.01219 1.05028 D42 -1.07764 -0.00173 0.00000 -0.00446 -0.00434 -1.08197 D43 -3.12949 -0.00782 0.00000 -0.01839 -0.01844 3.13525 D44 -3.12936 -0.00355 0.00000 -0.00713 -0.00711 -3.13647 D45 -1.07751 -0.00278 0.00000 -0.00601 -0.00596 -1.08348 D46 1.03819 -0.00679 0.00000 -0.01119 -0.01120 1.02699 D47 1.07656 -0.00113 0.00000 -0.00334 -0.00339 1.07317 D48 3.12840 -0.00036 0.00000 -0.00221 -0.00224 3.12616 D49 -1.03909 -0.00437 0.00000 -0.00739 -0.00747 -1.04656 D50 -1.02642 0.00000 0.00000 -0.00015 -0.00017 -1.02659 D51 1.02542 0.00076 0.00000 0.00097 0.00098 1.02640 D52 3.14112 -0.00325 0.00000 -0.00421 -0.00425 3.13687 D53 0.00090 0.00021 0.00000 -0.00071 -0.00075 0.00016 D54 2.10841 0.00293 0.00000 0.00873 0.00876 2.11717 D55 -2.10647 -0.00159 0.00000 0.00013 -0.00001 -2.10648 D56 -2.10647 -0.00311 0.00000 -0.01018 -0.01022 -2.11669 D57 0.00104 -0.00039 0.00000 -0.00074 -0.00071 0.00033 D58 2.06934 -0.00490 0.00000 -0.00934 -0.00948 2.05986 D59 2.10839 0.00106 0.00000 -0.00296 -0.00282 2.10557 D60 -2.06728 0.00378 0.00000 0.00648 0.00668 -2.06060 D61 0.00102 -0.00074 0.00000 -0.00212 -0.00209 -0.00107 D62 2.11178 -0.00460 0.00000 -0.00515 -0.00523 2.10655 D63 -1.02979 -0.00536 0.00000 -0.00983 -0.01009 -1.03989 D64 -2.09772 -0.00001 0.00000 0.00309 0.00308 -2.09464 D65 1.04389 -0.00077 0.00000 -0.00158 -0.00178 1.04211 D66 0.00013 0.00216 0.00000 0.00518 0.00531 0.00544 D67 -3.14144 0.00140 0.00000 0.00050 0.00044 -3.14100 D68 -2.11365 0.00559 0.00000 0.00918 0.00956 -2.10409 D69 1.02792 0.00582 0.00000 0.01269 0.01292 1.04084 D70 -0.00207 -0.00167 0.00000 -0.00332 -0.00326 -0.00533 D71 3.13951 -0.00144 0.00000 0.00019 0.00010 3.13961 D72 2.09582 -0.00007 0.00000 -0.00393 -0.00374 2.09208 D73 -1.04579 0.00016 0.00000 -0.00043 -0.00038 -1.04617 D74 0.00078 -0.00046 0.00000 -0.00103 -0.00102 -0.00024 D75 2.10825 0.00035 0.00000 -0.00014 -0.00015 2.10811 D76 -2.10668 0.00220 0.00000 0.00384 0.00386 -2.10282 D77 -2.10662 -0.00072 0.00000 -0.00056 -0.00054 -2.10716 D78 0.00085 0.00009 0.00000 0.00033 0.00033 0.00118 D79 2.06910 0.00195 0.00000 0.00431 0.00434 2.07345 D80 2.10826 -0.00258 0.00000 -0.00465 -0.00467 2.10359 D81 -2.06745 -0.00177 0.00000 -0.00377 -0.00379 -2.07125 D82 0.00080 0.00008 0.00000 0.00021 0.00022 0.00102 D83 0.00205 0.00296 0.00000 0.00644 0.00651 0.00855 D84 -3.13953 0.00275 0.00000 0.00329 0.00350 -3.13603 D85 -0.00136 -0.00318 0.00000 -0.00724 -0.00732 -0.00868 D86 3.14021 -0.00229 0.00000 -0.00172 -0.00222 3.13799 Item Value Threshold Converged? Maximum Force 0.116630 0.000450 NO RMS Force 0.016324 0.000300 NO Maximum Displacement 0.136313 0.001800 NO RMS Displacement 0.029852 0.001200 NO Predicted change in Energy=-5.829431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001091 -0.987049 0.035470 2 6 0 2.512349 -1.025571 0.002686 3 6 0 1.649006 1.362708 0.004195 4 6 0 0.513622 0.363738 0.038254 5 1 0 0.581969 -1.565121 0.886679 6 1 0 -0.178732 0.538363 0.889793 7 6 0 3.015883 -0.294853 -1.241862 8 1 0 4.137289 -0.315538 -1.263774 9 6 0 2.501963 1.124857 -1.240086 10 1 0 3.348791 1.859627 -1.261374 11 1 0 1.252129 2.411890 -0.013463 12 1 0 2.880275 -2.085293 -0.014461 13 6 0 2.502426 1.132214 1.250789 14 1 0 3.352794 1.860690 1.261541 15 1 0 1.887181 1.320721 2.167433 16 6 0 3.021063 -0.302278 1.249598 17 1 0 4.140756 -0.318029 1.260976 18 1 0 2.668265 -0.842312 2.165058 19 8 0 1.615976 0.233698 -3.288266 20 6 0 1.674727 1.338732 -2.501367 21 8 0 1.088870 2.352045 -2.864733 22 6 0 2.524444 -1.001784 -2.496986 23 8 0 2.743847 -2.144306 -2.823132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512104 0.000000 3 C 2.437649 2.539535 0.000000 4 C 1.436057 2.434410 1.512680 0.000000 5 H 1.111030 2.190644 3.238754 2.108315 0.000000 6 H 2.109202 3.236474 2.191907 1.111291 2.236810 7 C 2.483968 1.528527 2.483650 2.886824 3.473932 8 H 3.460447 2.179105 3.258191 3.909943 4.338917 9 C 2.887873 2.483734 1.527202 2.483336 3.930075 10 H 3.911146 3.259118 2.176663 3.459032 4.898809 11 H 3.408548 3.661222 1.121876 2.177842 4.132310 12 H 2.177146 1.121907 3.661295 3.406109 2.522864 13 C 2.867452 2.492768 1.528217 2.452782 3.331118 14 H 3.891449 3.259074 2.175269 3.434851 4.422010 15 H 3.264387 3.253006 2.176715 2.708484 3.416430 16 C 2.454242 1.528637 2.491133 2.863249 2.770498 17 H 3.436124 2.176147 3.257789 3.887924 3.789498 18 H 2.708424 2.175717 3.251204 3.258886 2.551340 19 O 3.593818 3.635878 3.480812 3.506826 4.662090 20 C 3.506933 3.544266 2.505809 2.957778 4.594054 21 O 4.423622 4.653673 3.085983 3.565335 5.447406 22 C 2.955359 2.499814 3.551495 3.512192 3.942048 23 O 3.542322 3.048017 4.635904 4.410410 4.332651 6 7 8 9 10 6 H 0.000000 7 C 3.929856 0.000000 8 H 4.898473 1.121810 0.000000 9 C 3.473685 1.509866 2.179355 0.000000 10 H 4.337819 2.180136 2.313672 1.121364 0.000000 11 H 2.524547 3.456334 4.162486 2.173279 2.501652 12 H 4.130226 2.174989 2.504575 3.456926 4.163735 13 C 2.769763 2.917784 3.330434 2.490886 2.748895 14 H 3.789251 3.320678 3.424707 2.742900 2.522918 15 H 2.551949 3.937936 4.417410 3.468070 3.766091 16 C 3.327886 2.491477 2.750124 2.916283 3.329597 17 H 4.419181 2.744097 2.524754 3.320071 3.425148 18 H 3.411445 3.468090 3.767282 3.936041 4.416336 19 O 4.557409 2.535129 3.279824 2.402952 3.123233 20 C 3.946627 2.460417 3.214414 1.523447 2.147418 21 O 4.358065 3.654198 4.355677 2.478366 2.814334 22 C 4.598856 1.522038 2.143131 2.470405 3.223966 23 O 5.433598 2.448448 2.778069 3.640326 4.340107 11 12 13 14 15 11 H 0.000000 12 H 4.782835 0.000000 13 C 2.190695 3.477927 0.000000 14 H 2.518382 4.173995 1.119785 0.000000 15 H 2.519970 4.165072 1.119955 1.805611 0.000000 16 C 3.477234 2.190162 1.525369 2.188291 2.182254 17 H 4.173825 2.517692 2.188020 2.316829 2.930148 18 H 4.164280 2.517985 2.182234 2.931065 2.299741 19 O 3.949840 4.206420 4.711278 5.134626 5.569544 20 C 2.742247 4.400226 3.847910 4.153050 4.673666 21 O 2.856567 5.569843 4.519253 4.732116 5.198425 22 C 4.409063 2.731947 4.312800 4.796503 5.249470 23 O 5.556832 2.812602 5.233612 5.752857 6.135636 16 17 18 19 20 16 C 0.000000 17 H 1.119862 0.000000 18 H 1.119897 1.805677 0.000000 19 O 4.780560 5.232066 5.657195 0.000000 20 C 4.309904 4.793889 5.245912 1.357852 0.000000 21 O 5.263698 5.784874 6.164187 2.223649 1.225588 22 C 3.843544 4.147560 4.666986 1.725646 2.489990 23 O 4.478510 4.686852 5.155864 2.672704 3.657609 21 22 23 21 O 0.000000 22 C 3.666644 0.000000 23 O 4.791435 1.208249 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 -0.990456 0.668463 1.461294 2 6 0 -1.087652 1.224409 0.058463 3 6 0 -0.939739 -1.310741 0.039215 4 6 0 -0.908791 -0.765224 1.449766 5 1 0 -1.820855 1.016414 2.112258 6 1 0 -1.692332 -1.216639 2.095718 7 6 0 0.132129 0.785561 -0.751439 8 1 0 0.057854 1.190544 -1.794957 9 6 0 0.219241 -0.721751 -0.762160 10 1 0 0.191732 -1.119200 -1.810365 11 1 0 -0.855017 -2.429393 0.045969 12 1 0 -1.135584 2.345084 0.080047 13 6 0 -2.261138 -0.876004 -0.593523 14 1 0 -2.321056 -1.268236 -1.640653 15 1 0 -3.115636 -1.317867 -0.020033 16 6 0 -2.349704 0.646749 -0.582056 17 1 0 -2.456829 1.044547 -1.623387 18 1 0 -3.248523 0.977961 -0.001889 19 8 0 2.306018 -0.068537 0.234259 20 6 0 1.552509 -1.131064 -0.149175 21 8 0 1.996453 -2.260374 0.022988 22 6 0 1.401409 1.354287 -0.133314 23 8 0 1.671206 2.519996 0.034611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2122346 0.9110072 0.6467981 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1057128068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.001370 0.002138 0.017221 Ang= 1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.331365786303E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004029747 0.097501372 0.049217673 2 6 -0.011519300 -0.022134316 -0.020866334 3 6 -0.021587946 0.009156761 -0.021857544 4 6 0.060649054 -0.077639754 0.051405569 5 1 -0.010926726 -0.019936131 -0.026303877 6 1 -0.021866384 0.008419954 -0.026780060 7 6 -0.001442371 -0.010282166 -0.013644207 8 1 0.002236921 -0.000504779 -0.000804394 9 6 -0.005892856 0.017650802 -0.004206035 10 1 0.001347121 0.001193047 0.000386992 11 1 0.000225956 0.000707789 -0.000054730 12 1 0.000623326 -0.000398295 0.000503666 13 6 0.002526480 -0.004298111 0.002597595 14 1 -0.000327301 -0.000216227 -0.000760137 15 1 -0.000148295 0.000364424 -0.000340493 16 6 0.000297404 0.005223724 0.001978612 17 1 -0.000369663 -0.000037687 -0.000662323 18 1 0.000024743 -0.000593358 -0.000496444 19 8 0.037403912 -0.060288010 0.022973629 20 6 0.010113127 -0.026909323 0.002549449 21 8 -0.001425802 0.002562890 -0.003066545 22 6 -0.013272968 0.053735633 0.012027133 23 8 -0.022638686 0.026721763 -0.023797195 ------------------------------------------------------------------- Cartesian Forces: Max 0.097501372 RMS 0.024376800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080638088 RMS 0.011235007 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.01D-02 DEPred=-5.83D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 5.0454D-01 1.1041D+00 Trust test= 1.03D+00 RLast= 3.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00409 0.00523 0.00693 0.00743 Eigenvalues --- 0.00782 0.01768 0.02136 0.02655 0.02879 Eigenvalues --- 0.03151 0.03771 0.04386 0.04565 0.04637 Eigenvalues --- 0.04800 0.04867 0.05085 0.05211 0.05414 Eigenvalues --- 0.05521 0.06247 0.07424 0.07631 0.07818 Eigenvalues --- 0.07832 0.08104 0.08558 0.08774 0.09139 Eigenvalues --- 0.09885 0.10564 0.11566 0.12810 0.16179 Eigenvalues --- 0.18943 0.22022 0.23256 0.25000 0.25239 Eigenvalues --- 0.25487 0.26950 0.27414 0.27814 0.27893 Eigenvalues --- 0.28728 0.29678 0.29688 0.29846 0.31458 Eigenvalues --- 0.31461 0.31492 0.31578 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.36752 Eigenvalues --- 0.55270 0.92081 1.01073 RFO step: Lambda=-4.55392881D-02 EMin= 2.35083202D-03 Quartic linear search produced a step of 1.58402. Iteration 1 RMS(Cart)= 0.05493983 RMS(Int)= 0.03432790 Iteration 2 RMS(Cart)= 0.02329319 RMS(Int)= 0.01524858 Iteration 3 RMS(Cart)= 0.01461844 RMS(Int)= 0.00351046 Iteration 4 RMS(Cart)= 0.00013899 RMS(Int)= 0.00350800 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00350800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85746 -0.00520 -0.04229 0.02957 -0.01062 2.84684 R2 2.71375 -0.06117 -0.26010 0.02679 -0.22799 2.48576 R3 2.09954 -0.00566 -0.02631 0.01028 -0.01603 2.08351 R4 2.88850 0.00285 0.00686 0.01275 0.01920 2.90770 R5 2.12010 0.00057 0.00268 -0.00107 0.00162 2.12171 R6 2.88871 0.00408 0.00724 0.02006 0.02669 2.91540 R7 2.85855 -0.00486 -0.04056 0.02864 -0.00964 2.84891 R8 2.88599 0.00155 0.00290 0.00998 0.01134 2.89733 R9 2.12004 0.00058 0.00257 -0.00080 0.00176 2.12180 R10 2.88791 0.00397 0.00596 0.02090 0.02584 2.91376 R11 2.10003 -0.00557 -0.02553 0.00946 -0.01607 2.08396 R12 2.11991 0.00226 0.00595 0.00381 0.00976 2.12968 R13 2.85323 -0.00433 -0.03915 0.05142 0.01009 2.86332 R14 2.87623 -0.01206 -0.05377 0.02138 -0.02963 2.84661 R15 2.11907 0.00179 0.00464 0.00316 0.00779 2.12686 R16 2.87890 -0.00781 -0.04955 0.02425 -0.02777 2.85113 R17 2.11609 -0.00040 -0.00012 -0.00226 -0.00239 2.11370 R18 2.11641 -0.00014 0.00041 -0.00157 -0.00115 2.11525 R19 2.88253 0.00336 0.00724 0.02547 0.03027 2.91280 R20 2.11623 -0.00038 0.00011 -0.00254 -0.00243 2.11380 R21 2.11630 -0.00013 0.00023 -0.00120 -0.00097 2.11533 R22 2.56597 -0.01053 -0.06720 0.05736 -0.01197 2.55399 R23 3.26100 -0.08064 -0.27362 -0.35472 -0.62734 2.63366 R24 2.31603 0.00371 -0.00517 0.01568 0.01051 2.32653 R25 2.28326 -0.02296 -0.05708 0.02378 -0.03330 2.24996 A1 1.94257 0.00959 0.03944 0.01396 0.05219 1.99476 A2 1.96101 0.00964 0.07971 0.01164 0.07239 2.03339 A3 1.93892 0.00410 0.02313 0.07876 0.08112 2.02005 A4 1.91210 0.00271 0.01359 0.00715 0.01940 1.93150 A5 1.93067 0.00544 0.02063 0.01495 0.03612 1.96680 A6 1.87849 -0.00941 -0.03978 -0.01711 -0.05632 1.82217 A7 1.90824 -0.00378 -0.01494 -0.00298 -0.01857 1.88967 A8 1.90533 0.00151 0.00286 -0.02576 -0.02200 1.88333 A9 1.92865 0.00351 0.01739 0.02306 0.04006 1.96871 A10 1.91208 0.00268 0.01354 0.00772 0.01928 1.93136 A11 1.93097 0.00541 0.02107 0.01263 0.03414 1.96510 A12 1.87673 -0.00971 -0.04248 -0.01400 -0.05538 1.82135 A13 1.90753 -0.00402 -0.01608 -0.00280 -0.01895 1.88858 A14 1.90627 0.00175 0.00426 -0.02924 -0.02445 1.88182 A15 1.92991 0.00388 0.01945 0.02500 0.04406 1.97397 A16 1.94589 0.01032 0.04472 0.00951 0.05296 1.99884 A17 1.93990 0.00414 0.02466 0.07657 0.08041 2.02031 A18 1.96179 0.00960 0.08099 0.00870 0.07013 2.03192 A19 1.91388 -0.00105 0.00514 -0.01559 -0.01012 1.90376 A20 1.91391 -0.00196 -0.00594 0.00681 -0.00091 1.91300 A21 1.92093 0.00803 0.01619 0.02800 0.04445 1.96538 A22 1.93651 0.00609 0.01933 0.01006 0.02964 1.96615 A23 1.87349 -0.00017 -0.00347 0.01260 0.00784 1.88133 A24 1.90477 -0.01082 -0.03101 -0.04158 -0.07036 1.83441 A25 1.91506 -0.00135 -0.00413 0.01209 0.00825 1.92331 A26 1.91260 -0.00151 0.00299 -0.01295 -0.01054 1.90207 A27 1.92773 0.00952 0.02708 0.02858 0.05467 1.98240 A28 1.93805 0.00646 0.02169 0.01289 0.03454 1.97260 A29 1.89216 -0.01391 -0.05094 -0.05529 -0.10589 1.78627 A30 1.87796 0.00089 0.00365 0.01476 0.01859 1.89655 A31 1.91112 0.00050 0.00076 -0.00103 0.00010 1.91123 A32 1.91290 0.00099 0.00350 -0.00450 -0.00086 1.91205 A33 1.90824 -0.00348 -0.01492 0.01325 -0.00254 1.90570 A34 1.87530 -0.00041 -0.00055 0.00004 -0.00066 1.87464 A35 1.93221 0.00306 0.01247 -0.00611 0.00636 1.93857 A36 1.92379 -0.00059 -0.00090 -0.00200 -0.00241 1.92138 A37 1.90971 -0.00309 -0.01261 0.01295 -0.00011 1.90960 A38 1.91173 0.00061 0.00166 -0.00164 0.00011 1.91185 A39 1.91112 0.00052 0.00068 -0.00435 -0.00350 1.90761 A40 1.93176 0.00290 0.01172 -0.00513 0.00657 1.93833 A41 1.92382 -0.00054 -0.00081 -0.00241 -0.00298 1.92085 A42 1.87538 -0.00034 -0.00036 0.00023 -0.00020 1.87517 A43 1.86935 -0.00084 -0.00729 0.03640 0.02725 1.89661 A44 1.97038 0.00553 0.03046 -0.01668 0.00959 1.97997 A45 2.24094 -0.00075 -0.00901 0.01213 0.00519 2.24614 A46 2.07186 -0.00479 -0.02146 0.00454 -0.01482 2.05704 A47 1.78808 0.02002 0.05872 0.07716 0.13921 1.92729 A48 2.21826 0.03058 0.08038 0.06656 0.14524 2.36350 A49 2.27684 -0.05061 -0.13911 -0.14370 -0.28448 1.99236 D1 -1.02218 0.00606 0.02697 0.02666 0.05609 -0.96609 D2 -3.12704 0.00555 0.02391 0.01624 0.04229 -3.08475 D3 1.04754 0.00394 0.01501 -0.01010 0.00849 1.05602 D4 3.07391 -0.01427 -0.08620 -0.09769 -0.18710 2.88681 D5 0.96905 -0.01478 -0.08925 -0.10811 -0.20090 0.76815 D6 -1.13956 -0.01640 -0.09815 -0.13445 -0.23471 -1.37426 D7 0.00245 0.00023 0.00243 -0.00433 -0.00214 0.00030 D8 -2.20122 -0.02357 -0.15005 -0.08225 -0.23744 -2.43866 D9 2.20180 0.02333 0.14801 0.08164 0.23440 2.43620 D10 -0.00186 -0.00048 -0.00446 0.00372 -0.00090 -0.00277 D11 3.13401 -0.00707 -0.03121 -0.01691 -0.04827 3.08574 D12 1.00360 -0.01270 -0.05468 -0.02374 -0.07797 0.92563 D13 -1.09199 -0.00312 -0.02282 0.00582 -0.01768 -1.10967 D14 -1.03073 -0.00105 -0.00662 0.00414 -0.00312 -1.03385 D15 3.12204 -0.00668 -0.03009 -0.00270 -0.03282 3.08922 D16 1.02645 0.00291 0.00176 0.02686 0.02747 1.05392 D17 1.08101 0.00186 0.00731 0.01465 0.02105 1.10206 D18 -1.04940 -0.00377 -0.01617 0.00781 -0.00865 -1.05805 D19 3.13820 0.00581 0.01569 0.03737 0.05164 -3.09335 D20 -1.02773 0.00438 0.01796 0.01322 0.02995 -0.99778 D21 3.13498 0.00236 0.01040 0.01240 0.02183 -3.12637 D22 1.08258 0.00211 0.00947 0.01563 0.02406 1.10664 D23 1.04633 0.00307 0.01289 -0.00229 0.01136 1.05769 D24 -1.07415 0.00105 0.00533 -0.00311 0.00324 -1.07091 D25 -3.12654 0.00080 0.00440 0.00011 0.00547 -3.12108 D26 -3.13760 0.00154 0.00703 -0.00804 -0.00134 -3.13894 D27 1.02511 -0.00048 -0.00053 -0.00885 -0.00946 1.01565 D28 -1.02729 -0.00073 -0.00146 -0.00563 -0.00723 -1.03452 D29 1.01814 -0.00650 -0.03163 -0.02263 -0.05731 0.96083 D30 -3.07345 0.01462 0.08869 0.09369 0.18523 -2.88822 D31 3.12230 -0.00633 -0.02975 -0.01310 -0.04548 3.07682 D32 -0.96929 0.01479 0.09058 0.10322 0.19706 -0.77223 D33 -1.05167 -0.00448 -0.01977 0.01616 -0.00734 -1.05901 D34 1.13992 0.01665 0.10056 0.13248 0.23520 1.37512 D35 -1.00113 0.01345 0.06030 0.02745 0.08786 -0.91327 D36 -3.13338 0.00726 0.03411 0.01201 0.04622 -3.08716 D37 1.08384 0.00133 0.01177 -0.01544 -0.00477 1.07907 D38 -3.11948 0.00763 0.03592 0.00881 0.04556 -3.07392 D39 1.03146 0.00145 0.00974 -0.00664 0.00392 1.03538 D40 -1.03450 -0.00448 -0.01261 -0.03409 -0.04707 -1.08157 D41 1.05028 0.00428 0.01932 -0.00203 0.01826 1.06854 D42 -1.08197 -0.00190 -0.00687 -0.01748 -0.02337 -1.10535 D43 3.13525 -0.00783 -0.02921 -0.04492 -0.07437 3.06088 D44 -3.13647 -0.00247 -0.01127 -0.01152 -0.02199 3.12472 D45 -1.08348 -0.00209 -0.00945 -0.01471 -0.02323 -1.10671 D46 1.02699 -0.00437 -0.01773 -0.01169 -0.02829 0.99870 D47 1.07317 -0.00108 -0.00537 0.00341 -0.00265 1.07052 D48 3.12616 -0.00070 -0.00355 0.00021 -0.00389 3.12227 D49 -1.04656 -0.00298 -0.01184 0.00324 -0.00895 -1.05551 D50 -1.02659 0.00036 -0.00027 0.00996 0.00970 -1.01689 D51 1.02640 0.00074 0.00155 0.00677 0.00847 1.03486 D52 3.13687 -0.00154 -0.00674 0.00980 0.00340 3.14027 D53 0.00016 -0.00018 -0.00118 -0.00463 -0.00613 -0.00597 D54 2.11717 0.00124 0.01388 -0.00439 0.00963 2.12680 D55 -2.10648 -0.00244 -0.00001 -0.01278 -0.01352 -2.12000 D56 -2.11669 -0.00153 -0.01618 0.00382 -0.01235 -2.12904 D57 0.00033 -0.00010 -0.00112 0.00407 0.00341 0.00373 D58 2.05986 -0.00378 -0.01501 -0.00432 -0.01974 2.04012 D59 2.10557 0.00174 -0.00447 0.00810 0.00474 2.11031 D60 -2.06060 0.00316 0.01059 0.00835 0.02050 -2.04010 D61 -0.00107 -0.00052 -0.00330 -0.00004 -0.00265 -0.00371 D62 2.10655 -0.00271 -0.00829 -0.00020 -0.00982 2.09673 D63 -1.03989 -0.00354 -0.01599 0.00241 -0.01536 -1.05525 D64 -2.09464 0.00045 0.00489 0.00427 0.00891 -2.08573 D65 1.04211 -0.00039 -0.00282 0.00689 0.00337 1.04547 D66 0.00544 0.00154 0.00840 0.00022 0.00967 0.01510 D67 -3.14100 0.00071 0.00070 0.00284 0.00412 -3.13688 D68 -2.10409 0.00368 0.01514 0.00339 0.02216 -2.08193 D69 1.04084 0.00407 0.02046 0.00594 0.02873 1.06957 D70 -0.00533 -0.00094 -0.00516 0.00084 -0.00380 -0.00913 D71 3.13961 -0.00056 0.00016 0.00339 0.00276 -3.14081 D72 2.09208 -0.00052 -0.00593 -0.00635 -0.01087 2.08122 D73 -1.04617 -0.00014 -0.00060 -0.00380 -0.00430 -1.05047 D74 -0.00024 -0.00024 -0.00162 -0.00014 -0.00164 -0.00188 D75 2.10811 0.00035 -0.00024 0.00297 0.00262 2.11073 D76 -2.10282 0.00141 0.00612 -0.00148 0.00460 -2.09822 D77 -2.10716 -0.00055 -0.00085 -0.00359 -0.00415 -2.11131 D78 0.00118 0.00005 0.00053 -0.00047 0.00012 0.00130 D79 2.07345 0.00111 0.00688 -0.00493 0.00209 2.07554 D80 2.10359 -0.00159 -0.00739 0.00146 -0.00580 2.09780 D81 -2.07125 -0.00099 -0.00601 0.00458 -0.00153 -2.07278 D82 0.00102 0.00007 0.00034 0.00012 0.00045 0.00146 D83 0.00855 0.00191 0.01031 -0.00031 0.01057 0.01912 D84 -3.13603 0.00157 0.00555 -0.00257 0.00481 -3.13122 D85 -0.00868 -0.00213 -0.01159 0.00004 -0.01251 -0.02119 D86 3.13799 -0.00160 -0.00351 -0.00359 -0.00960 3.12840 Item Value Threshold Converged? Maximum Force 0.080638 0.000450 NO RMS Force 0.011235 0.000300 NO Maximum Displacement 0.423068 0.001800 NO RMS Displacement 0.084494 0.001200 NO Predicted change in Energy=-1.048235D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009978 -0.913019 0.132941 2 6 0 2.507575 -1.030253 0.019129 3 6 0 1.635844 1.377712 0.031571 4 6 0 0.562979 0.324093 0.139482 5 1 0 0.514092 -1.605029 0.833534 6 1 0 -0.260346 0.532404 0.842956 7 6 0 3.017683 -0.283656 -1.225841 8 1 0 4.142998 -0.338492 -1.252892 9 6 0 2.503080 1.141404 -1.210508 10 1 0 3.327462 1.907324 -1.232486 11 1 0 1.215307 2.417158 -0.026741 12 1 0 2.855102 -2.096088 -0.042626 13 6 0 2.520017 1.151688 1.274384 14 1 0 3.363998 1.885699 1.270785 15 1 0 1.919043 1.336906 2.200373 16 6 0 3.045683 -0.297269 1.265440 17 1 0 4.164024 -0.319061 1.258532 18 1 0 2.705351 -0.834798 2.186451 19 8 0 1.763998 0.073525 -3.220194 20 6 0 1.735293 1.221088 -2.506842 21 8 0 1.117191 2.175986 -2.977845 22 6 0 2.497024 -0.875204 -2.509626 23 8 0 2.572608 -1.934969 -3.047010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506483 0.000000 3 C 2.376853 2.560931 0.000000 4 C 1.315407 2.372802 1.507580 0.000000 5 H 1.102548 2.228812 3.286064 2.050759 0.000000 6 H 2.051120 3.283592 2.228997 1.102785 2.273425 7 C 2.504648 1.538690 2.500142 2.873854 3.500717 8 H 3.473677 2.184303 3.298640 3.897982 4.373358 9 C 2.873128 2.495620 1.533200 2.500893 3.959430 10 H 3.897365 3.296682 2.177132 3.468614 4.951780 11 H 3.340320 3.681943 1.122809 2.198655 4.172501 12 H 2.198854 1.122762 3.682307 3.338303 2.547376 13 C 2.801093 2.517277 1.541893 2.408924 3.437670 14 H 3.830002 3.286773 2.186371 3.400613 4.527509 15 H 3.187920 3.272253 2.187594 2.666828 3.535127 16 C 2.409522 1.542763 2.513094 2.796013 2.881967 17 H 3.401138 2.187633 3.282707 3.825368 3.893115 18 H 2.664078 2.185087 3.268419 3.181646 2.687984 19 O 3.575658 3.502062 3.505895 3.576681 4.562074 20 C 3.471160 3.470660 2.545184 3.030174 4.542729 21 O 4.385253 4.603802 3.156395 3.668022 5.402446 22 C 3.032474 2.533525 3.503562 3.492365 3.954919 23 O 3.687585 3.197491 4.618338 4.392687 4.405108 6 7 8 9 10 6 H 0.000000 7 C 3.961231 0.000000 8 H 4.953835 1.126976 0.000000 9 C 3.496301 1.515205 2.209348 0.000000 10 H 4.366948 2.212781 2.389395 1.125488 0.000000 11 H 2.546806 3.461329 4.203384 2.164998 2.484945 12 H 4.171240 2.170562 2.492502 3.459656 4.203118 13 C 2.880983 2.925578 3.352884 2.484972 2.739955 14 H 3.892340 3.325534 3.452943 2.729830 2.503631 15 H 2.690639 3.946159 4.435987 3.466040 3.754137 16 C 3.434629 2.491476 2.747326 2.914536 3.343541 17 H 4.524681 2.736322 2.511587 3.314792 3.444095 18 H 3.531229 3.470598 3.760616 3.935178 4.426668 19 O 4.562645 2.382592 3.114430 2.392790 3.123815 20 C 3.959547 2.355789 3.130771 1.508751 2.151722 21 O 4.381495 3.568085 4.295763 2.472758 2.829092 22 C 4.563361 1.506359 2.139315 2.398844 3.172251 23 O 5.407901 2.498316 2.869446 3.583524 4.315729 11 12 13 14 15 11 H 0.000000 12 H 4.801934 0.000000 13 C 2.235311 3.520631 0.000000 14 H 2.565715 4.223583 1.118521 0.000000 15 H 2.573369 4.206269 1.119344 1.803664 0.000000 16 C 3.519677 2.232288 1.541389 2.206061 2.194070 17 H 4.223003 2.562053 2.205926 2.345455 2.944356 18 H 4.206385 2.565553 2.193705 2.945058 2.309713 19 O 3.998977 3.999333 4.683506 5.100281 5.568008 20 C 2.802119 4.281354 3.862419 4.167116 4.712224 21 O 2.962567 5.466852 4.593318 4.814900 5.306691 22 C 4.318237 2.775764 4.292733 4.760855 5.235607 23 O 5.468574 3.021934 5.310806 5.819549 6.218307 16 17 18 19 20 16 C 0.000000 17 H 1.118575 0.000000 18 H 1.119386 1.804091 0.000000 19 O 4.679863 5.096394 5.562644 0.000000 20 C 4.272312 4.738020 5.214853 1.351516 0.000000 21 O 5.276509 5.784059 6.185228 2.213015 1.231148 22 C 3.858259 4.157787 4.700870 1.393672 2.230400 23 O 4.637143 4.866359 5.349497 2.172070 3.309618 21 22 23 21 O 0.000000 22 C 3.381262 0.000000 23 O 4.361534 1.190628 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 -1.051526 0.675621 1.429364 2 6 0 -1.026315 1.289225 0.053738 3 6 0 -1.052046 -1.271545 0.066289 4 6 0 -1.064946 -0.639706 1.435014 5 1 0 -1.701064 1.164303 2.174283 6 1 0 -1.722246 -1.108994 2.185920 7 6 0 0.163991 0.750933 -0.759267 8 1 0 0.123678 1.181009 -1.800173 9 6 0 0.140733 -0.764079 -0.752526 10 1 0 0.091051 -1.208118 -1.785523 11 1 0 -0.996908 -2.392185 0.109017 12 1 0 -0.956461 2.409494 0.080436 13 6 0 -2.339876 -0.754411 -0.605650 14 1 0 -2.408210 -1.161708 -1.645135 15 1 0 -3.232147 -1.125926 -0.041062 16 6 0 -2.323007 0.786860 -0.614347 17 1 0 -2.383905 1.183583 -1.658431 18 1 0 -3.206253 1.183613 -0.052664 19 8 0 2.220634 -0.018153 0.165650 20 6 0 1.478894 -1.104544 -0.144466 21 8 0 1.960213 -2.214299 0.084661 22 6 0 1.493091 1.125773 -0.157515 23 8 0 2.053965 2.146222 0.090879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3404303 0.8740503 0.6599820 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2177270032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999478 0.004548 0.003800 0.031745 Ang= 3.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.116077344715 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9976 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 0.028599989 -0.036915567 0.031549317 2 6 0.001690924 -0.010409674 -0.014237112 3 6 -0.007681695 0.007890235 -0.013779825 4 6 -0.002258915 0.047063465 0.032650197 5 1 -0.005190347 -0.019081618 -0.020163912 6 1 -0.016215960 0.011411609 -0.020111136 7 6 0.015327025 -0.021420501 0.015603707 8 1 -0.002068006 0.001325972 0.000886999 9 6 -0.000521734 0.012207422 0.004604382 10 1 -0.000601195 -0.002205562 0.000056546 11 1 0.000627513 -0.002488277 0.003726580 12 1 -0.001245006 0.002397446 0.003691647 13 6 0.004771697 -0.006326420 -0.003143794 14 1 0.000382078 -0.001361439 -0.000650539 15 1 -0.000216804 -0.000215627 -0.001002025 16 6 -0.000223951 0.007526942 -0.003190650 17 1 -0.000674174 0.001267979 -0.000713510 18 1 -0.000191079 0.000079257 -0.000829955 19 8 -0.007199698 -0.014110477 -0.025456042 20 6 -0.021142693 0.063344765 0.009504942 21 8 0.005573684 -0.011220447 0.000738270 22 6 -0.000530646 0.034843844 0.026260512 23 8 0.008988990 -0.063603329 -0.025994599 ------------------------------------------------------------------- Cartesian Forces: Max 0.063603329 RMS 0.017978389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068915768 RMS 0.009431639 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.29D-02 DEPred=-1.05D-01 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 8.4853D-01 3.0967D+00 Trust test= 7.91D-01 RLast= 1.03D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00397 0.00507 0.00679 0.00702 Eigenvalues --- 0.00766 0.01248 0.01794 0.02142 0.02826 Eigenvalues --- 0.03099 0.03731 0.04240 0.04543 0.04612 Eigenvalues --- 0.04770 0.05058 0.05085 0.05099 0.05511 Eigenvalues --- 0.05676 0.06265 0.07453 0.07797 0.07831 Eigenvalues --- 0.08077 0.08219 0.08850 0.09266 0.10332 Eigenvalues --- 0.10821 0.12180 0.13490 0.16139 0.16652 Eigenvalues --- 0.18781 0.21874 0.23347 0.25043 0.25306 Eigenvalues --- 0.25464 0.26923 0.27340 0.27587 0.27713 Eigenvalues --- 0.28748 0.29651 0.29834 0.30352 0.31457 Eigenvalues --- 0.31461 0.31570 0.31579 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31697 0.37885 Eigenvalues --- 0.58678 0.92749 1.09432 RFO step: Lambda=-4.64660856D-02 EMin= 2.35912413D-03 Quartic linear search produced a step of -0.05559. Iteration 1 RMS(Cart)= 0.04199859 RMS(Int)= 0.01107587 Iteration 2 RMS(Cart)= 0.00923939 RMS(Int)= 0.00224246 Iteration 3 RMS(Cart)= 0.00021547 RMS(Int)= 0.00222949 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00222949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84684 -0.00208 0.00059 -0.01791 -0.01642 2.83043 R2 2.48576 0.05891 0.01268 0.08102 0.09602 2.58178 R3 2.08351 0.00150 0.00089 -0.00303 -0.00214 2.08137 R4 2.90770 -0.00471 -0.00107 -0.01010 -0.01177 2.89594 R5 2.12171 -0.00286 -0.00009 -0.00588 -0.00597 2.11574 R6 2.91540 0.00010 -0.00148 -0.00067 -0.00243 2.91297 R7 2.84891 -0.00282 0.00054 -0.01943 -0.01788 2.83103 R8 2.89733 -0.00214 -0.00063 -0.00470 -0.00580 2.89153 R9 2.12180 -0.00273 -0.00010 -0.00563 -0.00572 2.11608 R10 2.91376 0.00120 -0.00144 0.00177 0.00007 2.91383 R11 2.08396 0.00143 0.00089 -0.00294 -0.00204 2.08192 R12 2.12968 -0.00215 -0.00054 -0.00406 -0.00460 2.12508 R13 2.86332 0.02666 -0.00056 0.05029 0.04827 2.91159 R14 2.84661 0.01099 0.00165 0.01138 0.01295 2.85956 R15 2.12686 -0.00194 -0.00043 -0.00379 -0.00422 2.12264 R16 2.85113 0.01162 0.00154 0.01723 0.01889 2.87001 R17 2.11370 -0.00060 0.00013 -0.00117 -0.00103 2.11266 R18 2.11525 -0.00075 0.00006 -0.00146 -0.00139 2.11386 R19 2.91280 0.00175 -0.00168 0.00224 -0.00023 2.91257 R20 2.11380 -0.00069 0.00014 -0.00130 -0.00116 2.11264 R21 2.11533 -0.00066 0.00005 -0.00134 -0.00129 2.11405 R22 2.55399 0.04017 0.00067 0.04536 0.04602 2.60001 R23 2.63366 0.02644 0.03488 0.06752 0.10228 2.73594 R24 2.32653 -0.01178 -0.00058 -0.01271 -0.01330 2.31324 R25 2.24996 0.06892 0.00185 0.04708 0.04893 2.29889 A1 1.99476 -0.00457 -0.00290 0.00445 0.00062 1.99538 A2 2.03339 0.00258 -0.00402 0.07831 0.06080 2.09419 A3 2.02005 0.00902 -0.00451 0.09390 0.07597 2.09602 A4 1.93150 0.00412 -0.00108 0.00800 0.00780 1.93930 A5 1.96680 -0.00238 -0.00201 0.00653 0.00377 1.97057 A6 1.82217 -0.00005 0.00313 -0.01476 -0.01141 1.81076 A7 1.88967 -0.00002 0.00103 -0.00182 -0.00117 1.88850 A8 1.88333 -0.00582 0.00122 -0.02322 -0.02191 1.86142 A9 1.96871 0.00408 -0.00223 0.02399 0.02172 1.99043 A10 1.93136 0.00494 -0.00107 0.01079 0.01070 1.94207 A11 1.96510 -0.00234 -0.00190 0.00739 0.00472 1.96983 A12 1.82135 -0.00043 0.00308 -0.01728 -0.01394 1.80741 A13 1.88858 -0.00038 0.00105 -0.00390 -0.00331 1.88527 A14 1.88182 -0.00586 0.00136 -0.02086 -0.01941 1.86241 A15 1.97397 0.00404 -0.00245 0.02285 0.02037 1.99434 A16 1.99884 -0.00550 -0.00294 0.00298 -0.00111 1.99773 A17 2.02031 0.00902 -0.00447 0.09463 0.07630 2.09661 A18 2.03192 0.00332 -0.00390 0.08057 0.06291 2.09483 A19 1.90376 -0.00008 0.00056 0.00077 0.00138 1.90514 A20 1.91300 0.00265 0.00005 0.01239 0.01240 1.92541 A21 1.96538 -0.00333 -0.00247 -0.00641 -0.00893 1.95646 A22 1.96615 -0.00265 -0.00165 -0.00579 -0.00750 1.95865 A23 1.88133 0.00075 -0.00044 0.00105 0.00061 1.88194 A24 1.83441 0.00254 0.00391 -0.00263 0.00139 1.83580 A25 1.92331 -0.00030 -0.00046 0.00211 0.00168 1.92500 A26 1.90207 0.00137 0.00059 0.00268 0.00324 1.90530 A27 1.98240 -0.00476 -0.00304 -0.01057 -0.01375 1.96865 A28 1.97260 -0.00318 -0.00192 -0.00919 -0.01115 1.96144 A29 1.78627 0.00796 0.00589 0.02131 0.02736 1.81363 A30 1.89655 -0.00109 -0.00103 -0.00633 -0.00736 1.88919 A31 1.91123 -0.00135 -0.00001 -0.00507 -0.00497 1.90626 A32 1.91205 -0.00217 0.00005 -0.00563 -0.00561 1.90644 A33 1.90570 0.00573 0.00014 0.01652 0.01653 1.92223 A34 1.87464 0.00140 0.00004 0.00377 0.00375 1.87840 A35 1.93857 -0.00384 -0.00035 -0.00969 -0.01032 1.92825 A36 1.92138 0.00009 0.00013 -0.00030 0.00021 1.92159 A37 1.90960 0.00466 0.00001 0.01338 0.01322 1.92282 A38 1.91185 -0.00109 -0.00001 -0.00404 -0.00397 1.90787 A39 1.90761 -0.00173 0.00019 -0.00492 -0.00470 1.90291 A40 1.93833 -0.00341 -0.00037 -0.00871 -0.00932 1.92901 A41 1.92085 0.00026 0.00017 0.00039 0.00090 1.92175 A42 1.87517 0.00120 0.00001 0.00360 0.00357 1.87874 A43 1.89661 0.00470 -0.00152 0.01133 0.00966 1.90627 A44 1.97997 -0.01174 -0.00053 -0.02200 -0.02247 1.95750 A45 2.24614 0.01080 -0.00029 0.02566 0.02526 2.27140 A46 2.05704 0.00094 0.00082 -0.00382 -0.00310 2.05393 A47 1.92729 -0.00344 -0.00774 -0.00823 -0.01618 1.91110 A48 2.36350 -0.00639 -0.00807 -0.00381 -0.01185 2.35165 A49 1.99236 0.00982 0.01582 0.01188 0.02772 2.02008 D1 -0.96609 0.00159 -0.00312 0.02029 0.01703 -0.94906 D2 -3.08475 0.00030 -0.00235 0.01232 0.01020 -3.07455 D3 1.05602 -0.00330 -0.00047 -0.01108 -0.01105 1.04498 D4 2.88681 -0.01107 0.01040 -0.24375 -0.23460 2.65221 D5 0.76815 -0.01235 0.01117 -0.25171 -0.24143 0.52671 D6 -1.37426 -0.01596 0.01305 -0.27511 -0.26268 -1.63694 D7 0.00030 0.00034 0.00012 0.00324 0.00339 0.00370 D8 -2.43866 -0.00971 0.01320 -0.25759 -0.24720 -2.68586 D9 2.43620 0.01024 -0.01303 0.25899 0.24889 2.68509 D10 -0.00277 0.00019 0.00005 -0.00184 -0.00171 -0.00447 D11 3.08574 0.00003 0.00268 -0.01909 -0.01588 3.06986 D12 0.92563 0.00164 0.00433 -0.02048 -0.01560 0.91003 D13 -1.10967 -0.00120 0.00098 -0.02131 -0.01983 -1.12950 D14 -1.03385 -0.00028 0.00017 -0.00693 -0.00681 -1.04066 D15 3.08922 0.00134 0.00182 -0.00833 -0.00653 3.08269 D16 1.05392 -0.00151 -0.00153 -0.00916 -0.01076 1.04316 D17 1.10206 0.00117 -0.00117 0.00714 0.00568 1.10774 D18 -1.05805 0.00278 0.00048 0.00575 0.00596 -1.05210 D19 -3.09335 -0.00006 -0.00287 0.00491 0.00173 -3.09163 D20 -0.99778 -0.00311 -0.00167 0.00408 0.00118 -0.99659 D21 -3.12637 -0.00117 -0.00121 0.00890 0.00684 -3.11953 D22 1.10664 -0.00099 -0.00134 0.00975 0.00754 1.11418 D23 1.05769 -0.00109 -0.00063 -0.00481 -0.00520 1.05249 D24 -1.07091 0.00085 -0.00018 0.00001 0.00046 -1.07044 D25 -3.12108 0.00104 -0.00030 0.00086 0.00116 -3.11992 D26 -3.13894 -0.00250 0.00007 -0.00792 -0.00832 3.13592 D27 1.01565 -0.00056 0.00053 -0.00310 -0.00266 1.01299 D28 -1.03452 -0.00038 0.00040 -0.00225 -0.00197 -1.03649 D29 0.96083 -0.00115 0.00319 -0.02025 -0.01691 0.94393 D30 -2.88822 0.01130 -0.01030 0.24796 0.23903 -2.64920 D31 3.07682 0.00028 0.00253 -0.01242 -0.01010 3.06673 D32 -0.77223 0.01274 -0.01096 0.25578 0.24583 -0.52640 D33 -1.05901 0.00361 0.00041 0.00842 0.00833 -1.05068 D34 1.37512 0.01606 -0.01308 0.27662 0.26426 1.63938 D35 -0.91327 -0.00298 -0.00488 0.01396 0.00851 -0.90476 D36 -3.08716 0.00029 -0.00257 0.02228 0.01921 -3.06794 D37 1.07907 0.00388 0.00027 0.03551 0.03534 1.11441 D38 -3.07392 -0.00301 -0.00253 0.00036 -0.00216 -3.07608 D39 1.03538 0.00026 -0.00022 0.00868 0.00855 1.04393 D40 -1.08157 0.00385 0.00262 0.02191 0.02467 -1.05690 D41 1.06854 -0.00417 -0.00102 -0.01248 -0.01324 1.05530 D42 -1.10535 -0.00090 0.00130 -0.00416 -0.00254 -1.10788 D43 3.06088 0.00269 0.00413 0.00907 0.01359 3.07447 D44 3.12472 0.00162 0.00122 -0.00665 -0.00451 3.12021 D45 -1.10671 0.00126 0.00129 -0.00835 -0.00611 -1.11281 D46 0.99870 0.00358 0.00157 -0.00196 0.00094 0.99964 D47 1.07052 -0.00115 0.00015 -0.00087 -0.00139 1.06913 D48 3.12227 -0.00151 0.00022 -0.00257 -0.00298 3.11930 D49 -1.05551 0.00081 0.00050 0.00383 0.00407 -1.05144 D50 -1.01689 0.00079 -0.00054 0.00406 0.00362 -1.01327 D51 1.03486 0.00043 -0.00047 0.00236 0.00202 1.03689 D52 3.14027 0.00276 -0.00019 0.00876 0.00908 -3.13384 D53 -0.00597 0.00037 0.00034 0.00329 0.00368 -0.00229 D54 2.12680 -0.00032 -0.00054 0.00185 0.00129 2.12809 D55 -2.12000 0.00160 0.00075 0.00265 0.00336 -2.11664 D56 -2.12904 0.00037 0.00069 -0.00258 -0.00178 -2.13083 D57 0.00373 -0.00031 -0.00019 -0.00402 -0.00417 -0.00044 D58 2.04012 0.00160 0.00110 -0.00321 -0.00210 2.03802 D59 2.11031 -0.00070 -0.00026 0.00074 0.00051 2.11082 D60 -2.04010 -0.00139 -0.00114 -0.00069 -0.00188 -2.04198 D61 -0.00371 0.00053 0.00015 0.00011 0.00019 -0.00352 D62 2.09673 0.00238 0.00055 0.01517 0.01571 2.11244 D63 -1.05525 0.00146 0.00085 -0.00561 -0.00465 -1.05990 D64 -2.08573 0.00073 -0.00050 0.01289 0.01237 -2.07336 D65 1.04547 -0.00019 -0.00019 -0.00790 -0.00799 1.03748 D66 0.01510 -0.00063 -0.00054 0.00529 0.00469 0.01979 D67 -3.13688 -0.00155 -0.00023 -0.01550 -0.01567 3.13064 D68 -2.08193 -0.00249 -0.00123 -0.01645 -0.01780 -2.09973 D69 1.06957 -0.00128 -0.00160 0.00354 0.00196 1.07153 D70 -0.00913 -0.00026 0.00021 -0.00593 -0.00575 -0.01488 D71 -3.14081 0.00095 -0.00015 0.01406 0.01401 -3.12681 D72 2.08122 -0.00029 0.00060 -0.00831 -0.00780 2.07341 D73 -1.05047 0.00092 0.00024 0.01167 0.01196 -1.03851 D74 -0.00188 0.00001 0.00009 -0.00058 -0.00047 -0.00235 D75 2.11073 -0.00046 -0.00015 -0.00238 -0.00276 2.10797 D76 -2.09822 -0.00094 -0.00026 -0.00314 -0.00359 -2.10181 D77 -2.11131 0.00037 0.00023 0.00105 0.00153 -2.10978 D78 0.00130 -0.00010 -0.00001 -0.00076 -0.00075 0.00055 D79 2.07554 -0.00058 -0.00012 -0.00151 -0.00159 2.07395 D80 2.09780 0.00099 0.00032 0.00266 0.00321 2.10100 D81 -2.07278 0.00052 0.00008 0.00086 0.00092 -2.07186 D82 0.00146 0.00004 -0.00002 0.00010 0.00009 0.00155 D83 0.01912 -0.00011 -0.00059 0.00957 0.00893 0.02805 D84 -3.13122 -0.00111 -0.00027 -0.00787 -0.00793 -3.13915 D85 -0.02119 0.00041 0.00070 -0.00939 -0.00872 -0.02991 D86 3.12840 0.00121 0.00053 0.00667 0.00753 3.13593 Item Value Threshold Converged? Maximum Force 0.068916 0.000450 NO RMS Force 0.009432 0.000300 NO Maximum Displacement 0.271127 0.001800 NO RMS Displacement 0.049070 0.001200 NO Predicted change in Energy=-3.506102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036346 -0.932216 0.184056 2 6 0 2.522555 -1.049552 0.039799 3 6 0 1.634656 1.397926 0.048262 4 6 0 0.571260 0.352385 0.191064 5 1 0 0.467855 -1.728143 0.690451 6 1 0 -0.375546 0.594916 0.699482 7 6 0 3.017772 -0.298402 -1.200756 8 1 0 4.140838 -0.344026 -1.235912 9 6 0 2.493365 1.150338 -1.193758 10 1 0 3.323874 1.905991 -1.224506 11 1 0 1.218519 2.435299 -0.019524 12 1 0 2.870943 -2.111155 -0.031876 13 6 0 2.543576 1.158339 1.270564 14 1 0 3.393639 1.884013 1.244978 15 1 0 1.961473 1.351430 2.206060 16 6 0 3.070573 -0.290014 1.264105 17 1 0 4.188126 -0.300359 1.235817 18 1 0 2.750042 -0.820074 2.195662 19 8 0 1.731971 0.090271 -3.211740 20 6 0 1.703550 1.259075 -2.486413 21 8 0 1.097013 2.209535 -2.963055 22 6 0 2.489141 -0.905068 -2.482285 23 8 0 2.584442 -1.993358 -3.017506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497797 0.000000 3 C 2.409559 2.603571 0.000000 4 C 1.366219 2.407459 1.498119 0.000000 5 H 1.101416 2.259562 3.397961 2.142120 0.000000 6 H 2.142716 3.396828 2.260492 1.101703 2.471439 7 C 2.499095 1.532463 2.520037 2.888964 3.481795 8 H 3.464123 2.178083 3.311261 3.906807 4.372351 9 C 2.891074 2.522307 1.530129 2.499791 3.992316 10 H 3.907973 3.312976 2.175207 3.463296 5.003082 11 H 3.378577 3.721318 1.119780 2.191306 4.289733 12 H 2.191409 1.119604 3.721354 3.377466 2.538363 13 C 2.796902 2.527846 1.541933 2.388496 3.602350 14 H 3.822764 3.288928 2.182299 3.379710 4.681387 15 H 3.187381 3.282105 2.182902 2.644048 3.743225 16 C 2.391027 1.541476 2.527701 2.794756 3.028438 17 H 3.382183 2.183089 3.288566 3.820904 4.021991 18 H 2.644974 2.179944 3.282519 3.184362 2.880733 19 O 3.613974 3.535071 3.513837 3.604863 4.486838 20 C 3.518283 3.518845 2.539410 3.045168 4.532424 21 O 4.447312 4.655206 3.164775 3.697822 5.408258 22 C 3.036565 2.526440 3.526697 3.522252 3.850883 23 O 3.711149 3.200268 4.669244 4.455372 4.277759 6 7 8 9 10 6 H 0.000000 7 C 3.990430 0.000000 8 H 5.002509 1.124542 0.000000 9 C 3.481883 1.540747 2.224651 0.000000 10 H 4.371082 2.225671 2.393771 1.123255 0.000000 11 H 2.538705 3.479330 4.212386 2.157587 2.482875 12 H 4.289219 2.161923 2.486982 3.482797 4.214851 13 C 3.027350 2.907641 3.330281 2.464847 2.719048 14 H 4.020708 3.299367 3.417203 2.701149 2.470567 15 H 2.881622 3.929899 4.412638 3.447044 3.732620 16 C 3.602449 2.465440 2.720012 2.906695 3.328631 17 H 4.681482 2.703076 2.472566 3.298420 3.415860 18 H 3.743000 3.446661 3.733180 3.928941 4.411151 19 O 4.471460 2.418349 3.145656 2.403272 3.127314 20 C 3.861823 2.409528 3.173966 1.518745 2.153221 21 O 4.264927 3.617287 4.332271 2.490403 2.841409 22 C 4.536522 1.513212 2.143903 2.425905 3.190743 23 O 5.410795 2.522148 2.883876 3.635544 4.355058 11 12 13 14 15 11 H 0.000000 12 H 4.837447 0.000000 13 C 2.247382 3.534560 0.000000 14 H 2.575660 4.226693 1.117973 0.000000 15 H 2.584565 4.221965 1.118606 1.805110 0.000000 16 C 3.536260 2.244097 1.541264 2.197983 2.193563 17 H 4.228270 2.573130 2.198535 2.324387 2.937305 18 H 4.224933 2.577486 2.193753 2.937703 2.310276 19 O 3.994125 4.031758 4.678731 5.083403 5.567383 20 C 2.775662 4.329666 3.851060 4.143697 4.700463 21 O 2.954676 5.514254 4.595768 4.804997 5.310686 22 C 4.340244 2.757702 4.283046 4.742318 5.229799 23 O 5.519660 3.001657 5.321880 5.818726 6.233886 16 17 18 19 20 16 C 0.000000 17 H 1.117959 0.000000 18 H 1.118705 1.805407 0.000000 19 O 4.687181 5.095690 5.577203 0.000000 20 C 4.281917 4.739192 5.228750 1.375867 0.000000 21 O 5.292595 5.786629 6.206721 2.226274 1.224112 22 C 3.840806 4.132373 4.685987 1.447795 2.302321 23 O 4.633562 4.850650 5.346133 2.259634 3.411210 21 22 23 21 O 0.000000 22 C 3.445274 0.000000 23 O 4.458668 1.216519 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 -1.077931 0.695285 1.424851 2 6 0 -1.040862 1.305512 0.057502 3 6 0 -1.042848 -1.298021 0.071531 4 6 0 -1.081601 -0.670913 1.431528 5 1 0 -1.521690 1.252847 2.264684 6 1 0 -1.524524 -1.218551 2.278678 7 6 0 0.141328 0.767023 -0.755455 8 1 0 0.094671 1.187454 -1.797403 9 6 0 0.138084 -0.773703 -0.748095 10 1 0 0.089281 -1.206270 -1.783568 11 1 0 -0.969598 -2.414763 0.109310 12 1 0 -0.969492 2.422599 0.080642 13 6 0 -2.322707 -0.769473 -0.606818 14 1 0 -2.377374 -1.167244 -1.650203 15 1 0 -3.217119 -1.148879 -0.052419 16 6 0 -2.320200 0.771758 -0.616699 17 1 0 -2.374149 1.157095 -1.664763 18 1 0 -3.212535 1.161354 -0.065830 19 8 0 2.231686 -0.026953 0.165639 20 6 0 1.482456 -1.138841 -0.143178 21 8 0 1.979466 -2.236859 0.070804 22 6 0 1.472601 1.163428 -0.155134 23 8 0 2.025424 2.221566 0.078642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2975798 0.8762848 0.6513396 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.9910982646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000065 -0.001640 -0.003799 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.142078942694 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9970 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 -0.008952629 0.025404480 0.019621393 2 6 -0.002767922 0.001428262 -0.005678582 3 6 -0.001866219 -0.003118041 -0.005400362 4 6 0.008895713 -0.025196580 0.018785130 5 1 0.000663834 -0.005310073 -0.016001919 6 1 -0.002748673 0.004548432 -0.015971162 7 6 0.000355856 -0.005946672 -0.003126808 8 1 -0.001277127 0.001873960 0.000328197 9 6 -0.002302564 -0.002221752 -0.005228859 10 1 0.000308840 -0.002150133 0.000142242 11 1 0.000330501 -0.000821460 0.005029088 12 1 -0.000310350 0.000804928 0.004873555 13 6 0.006179747 -0.003178095 -0.000618081 14 1 0.000839530 -0.000522257 0.000083236 15 1 -0.000076594 -0.000278000 -0.000220668 16 6 0.002267880 0.006432797 -0.000365893 17 1 0.000250451 0.000950102 0.000015646 18 1 -0.000128680 0.000262118 -0.000070399 19 8 0.015669075 -0.030707785 0.008469746 20 6 0.000171623 0.012131293 0.007667782 21 8 0.000889167 -0.004779748 -0.001293461 22 6 -0.014533401 0.024520602 -0.011759624 23 8 -0.001858059 0.005873622 0.000719802 ------------------------------------------------------------------- Cartesian Forces: Max 0.030707785 RMS 0.008969698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030876668 RMS 0.003788124 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.60D-02 DEPred=-3.51D-02 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 7.44D-01 DXNew= 1.4270D+00 2.2334D+00 Trust test= 7.42D-01 RLast= 7.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00398 0.00500 0.00595 0.00692 Eigenvalues --- 0.00762 0.01267 0.01339 0.02110 0.02816 Eigenvalues --- 0.03119 0.03739 0.04275 0.04495 0.04617 Eigenvalues --- 0.04713 0.04988 0.05080 0.05122 0.05505 Eigenvalues --- 0.05640 0.06366 0.07592 0.07937 0.07942 Eigenvalues --- 0.08226 0.08328 0.08744 0.09284 0.10651 Eigenvalues --- 0.12360 0.12859 0.14711 0.16546 0.18569 Eigenvalues --- 0.19468 0.21924 0.23399 0.24885 0.25463 Eigenvalues --- 0.25591 0.26792 0.27315 0.27559 0.27710 Eigenvalues --- 0.28747 0.29617 0.29783 0.31131 0.31428 Eigenvalues --- 0.31461 0.31559 0.31579 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31977 0.41773 Eigenvalues --- 0.57674 0.91197 1.02474 RFO step: Lambda=-2.48413348D-02 EMin= 2.37232474D-03 Quartic linear search produced a step of 0.27308. Iteration 1 RMS(Cart)= 0.04483747 RMS(Int)= 0.01710650 Iteration 2 RMS(Cart)= 0.01417547 RMS(Int)= 0.00324637 Iteration 3 RMS(Cart)= 0.00044501 RMS(Int)= 0.00320848 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00320848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83043 0.00262 -0.00448 0.00760 0.00466 2.83509 R2 2.58178 -0.01865 0.02622 -0.06180 -0.03196 2.54981 R3 2.08137 -0.00386 -0.00058 -0.01122 -0.01181 2.06957 R4 2.89594 -0.00120 -0.00321 0.00043 -0.00335 2.89258 R5 2.11574 -0.00117 -0.00163 -0.00368 -0.00531 2.11044 R6 2.91297 0.00202 -0.00066 0.00700 0.00569 2.91865 R7 2.83103 0.00243 -0.00488 0.00717 0.00372 2.83475 R8 2.89153 -0.00094 -0.00158 0.00001 -0.00214 2.88938 R9 2.11608 -0.00119 -0.00156 -0.00371 -0.00527 2.11081 R10 2.91383 0.00189 0.00002 0.00587 0.00521 2.91904 R11 2.08192 -0.00401 -0.00056 -0.01170 -0.01226 2.06966 R12 2.12508 -0.00136 -0.00126 -0.00382 -0.00508 2.12000 R13 2.91159 -0.00852 0.01318 -0.01836 -0.00691 2.90468 R14 2.85956 -0.00282 0.00354 -0.00695 -0.00336 2.85620 R15 2.12264 -0.00122 -0.00115 -0.00346 -0.00461 2.11803 R16 2.87001 -0.00307 0.00516 -0.01147 -0.00641 2.86360 R17 2.11266 0.00030 -0.00028 0.00071 0.00043 2.11309 R18 2.11386 -0.00019 -0.00038 -0.00071 -0.00109 2.11277 R19 2.91257 -0.00650 -0.00006 -0.02195 -0.02397 2.88859 R20 2.11264 0.00024 -0.00032 0.00052 0.00021 2.11284 R21 2.11405 -0.00015 -0.00035 -0.00054 -0.00089 2.11315 R22 2.60001 0.00718 0.01257 0.01730 0.02988 2.62989 R23 2.73594 -0.03088 0.02793 -0.17082 -0.14278 2.59316 R24 2.31324 -0.00365 -0.00363 -0.00287 -0.00650 2.30673 R25 2.29889 -0.00572 0.01336 -0.00839 0.00497 2.30386 A1 1.99538 0.00090 0.00017 0.00189 0.00031 1.99569 A2 2.09419 -0.00159 0.01660 0.01864 0.01512 2.10930 A3 2.09602 0.00343 0.02075 0.06281 0.06471 2.16073 A4 1.93930 -0.00141 0.00213 -0.01458 -0.01161 1.92769 A5 1.97057 -0.00026 0.00103 -0.00508 -0.00516 1.96541 A6 1.81076 0.00281 -0.00311 0.02985 0.02785 1.83861 A7 1.88850 0.00016 -0.00032 0.00617 0.00563 1.89413 A8 1.86142 -0.00003 -0.00598 -0.00217 -0.00811 1.85331 A9 1.99043 -0.00126 0.00593 -0.01447 -0.00909 1.98134 A10 1.94207 -0.00140 0.00292 -0.01591 -0.01219 1.92988 A11 1.96983 -0.00030 0.00129 -0.00530 -0.00505 1.96477 A12 1.80741 0.00302 -0.00381 0.03267 0.02997 1.83739 A13 1.88527 0.00027 -0.00090 0.00760 0.00643 1.89170 A14 1.86241 -0.00019 -0.00530 -0.00342 -0.00863 1.85377 A15 1.99434 -0.00143 0.00556 -0.01614 -0.01114 1.98320 A16 1.99773 0.00058 -0.00030 -0.00018 -0.00204 1.99569 A17 2.09661 0.00353 0.02083 0.06204 0.06437 2.16097 A18 2.09483 -0.00153 0.01718 0.01748 0.01494 2.10977 A19 1.90514 0.00019 0.00038 0.00365 0.00395 1.90909 A20 1.92541 -0.00070 0.00339 -0.00774 -0.00464 1.92077 A21 1.95646 0.00201 -0.00244 0.01769 0.01530 1.97176 A22 1.95865 0.00017 -0.00205 -0.00571 -0.00794 1.95071 A23 1.88194 0.00048 0.00017 0.01050 0.01041 1.89234 A24 1.83580 -0.00213 0.00038 -0.01829 -0.01746 1.81834 A25 1.92500 -0.00058 0.00046 -0.00446 -0.00426 1.92073 A26 1.90530 0.00030 0.00088 0.00308 0.00389 1.90919 A27 1.96865 0.00139 -0.00375 0.01248 0.00889 1.97754 A28 1.96144 -0.00002 -0.00305 -0.00674 -0.00996 1.95148 A29 1.81363 -0.00142 0.00747 -0.01249 -0.00472 1.80892 A30 1.88919 0.00032 -0.00201 0.00785 0.00574 1.89494 A31 1.90626 0.00096 -0.00136 0.00817 0.00689 1.91315 A32 1.90644 0.00028 -0.00153 -0.00006 -0.00154 1.90490 A33 1.92223 -0.00133 0.00451 -0.00644 -0.00216 1.92008 A34 1.87840 -0.00001 0.00103 0.00240 0.00337 1.88177 A35 1.92825 0.00071 -0.00282 0.00013 -0.00279 1.92545 A36 1.92159 -0.00057 0.00006 -0.00389 -0.00359 1.91800 A37 1.92282 -0.00144 0.00361 -0.00591 -0.00250 1.92032 A38 1.90787 0.00088 -0.00108 0.00697 0.00597 1.91384 A39 1.90291 0.00051 -0.00128 0.00177 0.00050 1.90342 A40 1.92901 0.00079 -0.00254 -0.00048 -0.00316 1.92585 A41 1.92175 -0.00065 0.00025 -0.00438 -0.00388 1.91787 A42 1.87874 -0.00004 0.00098 0.00235 0.00327 1.88202 A43 1.90627 -0.00009 0.00264 0.01220 0.01459 1.92086 A44 1.95750 -0.00334 -0.00614 -0.01628 -0.02279 1.93471 A45 2.27140 0.00567 0.00690 0.02360 0.03066 2.30206 A46 2.05393 -0.00233 -0.00085 -0.00726 -0.00794 2.04599 A47 1.91110 0.00699 -0.00442 0.03493 0.03037 1.94147 A48 2.35165 -0.00073 -0.00324 -0.00214 -0.00532 2.34633 A49 2.02008 -0.00626 0.00757 -0.03271 -0.02509 1.99499 D1 -0.94906 -0.00141 0.00465 -0.01880 -0.01489 -0.96395 D2 -3.07455 -0.00038 0.00278 -0.01246 -0.01010 -3.08466 D3 1.04498 -0.00057 -0.00302 -0.01183 -0.01476 1.03021 D4 2.65221 -0.00840 -0.06406 -0.21891 -0.28220 2.37001 D5 0.52671 -0.00737 -0.06593 -0.21256 -0.27741 0.24930 D6 -1.63694 -0.00755 -0.07173 -0.21194 -0.28207 -1.91901 D7 0.00370 -0.00012 0.00093 -0.00297 -0.00207 0.00163 D8 -2.68586 -0.00549 -0.06750 -0.18533 -0.25940 -2.94526 D9 2.68509 0.00544 0.06797 0.18469 0.25931 2.94440 D10 -0.00447 0.00006 -0.00047 0.00233 0.00198 -0.00249 D11 3.06986 0.00042 -0.00434 0.00509 0.00178 3.07164 D12 0.91003 0.00055 -0.00426 0.01495 0.01215 0.92218 D13 -1.12950 0.00240 -0.00542 0.03172 0.02746 -1.10204 D14 -1.04066 -0.00074 -0.00186 -0.00671 -0.00851 -1.04917 D15 3.08269 -0.00062 -0.00178 0.00314 0.00186 3.08455 D16 1.04316 0.00124 -0.00294 0.01991 0.01718 1.06034 D17 1.10774 -0.00218 0.00155 -0.02179 -0.02094 1.08680 D18 -1.05210 -0.00206 0.00163 -0.01194 -0.01057 -1.06266 D19 -3.09163 -0.00020 0.00047 0.00483 0.00475 -3.08688 D20 -0.99659 0.00191 0.00032 0.01578 0.01496 -0.98163 D21 -3.11953 0.00127 0.00187 0.01563 0.01662 -3.10290 D22 1.11418 0.00053 0.00206 0.00782 0.00895 1.12313 D23 1.05249 0.00160 -0.00142 0.01222 0.01117 1.06367 D24 -1.07044 0.00096 0.00013 0.01208 0.01284 -1.05761 D25 -3.11992 0.00022 0.00032 0.00426 0.00516 -3.11476 D26 3.13592 0.00103 -0.00227 0.00984 0.00740 -3.13987 D27 1.01299 0.00039 -0.00073 0.00970 0.00906 1.02204 D28 -1.03649 -0.00036 -0.00054 0.00188 0.00138 -1.03511 D29 0.94393 0.00150 -0.00462 0.02200 0.01813 0.96206 D30 -2.64920 0.00829 0.06527 0.21668 0.28125 -2.36795 D31 3.06673 0.00061 -0.00276 0.01638 0.01404 3.08077 D32 -0.52640 0.00740 0.06713 0.21107 0.27716 -0.24924 D33 -1.05068 0.00072 0.00227 0.01545 0.01767 -1.03302 D34 1.63938 0.00751 0.07216 0.21014 0.28079 1.92016 D35 -0.90476 -0.00067 0.00232 -0.01589 -0.01495 -0.91972 D36 -3.06794 -0.00045 0.00525 -0.00652 -0.00224 -3.07019 D37 1.11441 -0.00197 0.00965 -0.02667 -0.01817 1.09625 D38 -3.07608 0.00044 -0.00059 -0.00397 -0.00501 -3.08109 D39 1.04393 0.00066 0.00233 0.00540 0.00770 1.05163 D40 -1.05690 -0.00086 0.00674 -0.01475 -0.00822 -1.06512 D41 1.05530 0.00211 -0.00362 0.01301 0.00969 1.06499 D42 -1.10788 0.00233 -0.00069 0.02238 0.02240 -1.08548 D43 3.07447 0.00081 0.00371 0.00223 0.00648 3.08095 D44 3.12021 -0.00120 -0.00123 -0.01550 -0.01589 3.10432 D45 -1.11281 -0.00051 -0.00167 -0.00795 -0.00873 -1.12154 D46 0.99964 -0.00186 0.00026 -0.01684 -0.01548 0.98415 D47 1.06913 -0.00095 -0.00038 -0.01124 -0.01223 1.05690 D48 3.11930 -0.00025 -0.00081 -0.00370 -0.00507 3.11422 D49 -1.05144 -0.00160 0.00111 -0.01259 -0.01183 -1.06326 D50 -1.01327 -0.00030 0.00099 -0.00875 -0.00786 -1.02113 D51 1.03689 0.00040 0.00055 -0.00120 -0.00071 1.03618 D52 -3.13384 -0.00096 0.00248 -0.01009 -0.00746 -3.14130 D53 -0.00229 -0.00005 0.00100 -0.00035 0.00066 -0.00163 D54 2.12809 -0.00010 0.00035 -0.00427 -0.00421 2.12388 D55 -2.11664 -0.00057 0.00092 -0.00557 -0.00493 -2.12157 D56 -2.13083 0.00008 -0.00049 0.00444 0.00431 -2.12652 D57 -0.00044 0.00003 -0.00114 0.00051 -0.00056 -0.00101 D58 2.03802 -0.00043 -0.00057 -0.00078 -0.00128 2.03673 D59 2.11082 0.00070 0.00014 0.00572 0.00614 2.11696 D60 -2.04198 0.00065 -0.00051 0.00179 0.00126 -2.04072 D61 -0.00352 0.00018 0.00005 0.00050 0.00054 -0.00298 D62 2.11244 -0.00105 0.00429 -0.01218 -0.00810 2.10434 D63 -1.05990 -0.00093 -0.00127 -0.00866 -0.01010 -1.07000 D64 -2.07336 0.00072 0.00338 0.01000 0.01352 -2.05984 D65 1.03748 0.00085 -0.00218 0.01351 0.01152 1.04900 D66 0.01979 0.00003 0.00128 -0.00106 0.00022 0.02001 D67 3.13064 0.00015 -0.00428 0.00246 -0.00178 3.12885 D68 -2.09973 0.00085 -0.00486 0.00857 0.00384 -2.09588 D69 1.07153 0.00082 0.00054 0.00637 0.00707 1.07860 D70 -0.01488 -0.00002 -0.00157 0.00195 0.00038 -0.01450 D71 -3.12681 -0.00004 0.00382 -0.00025 0.00361 -3.12320 D72 2.07341 -0.00064 -0.00213 -0.00862 -0.01086 2.06255 D73 -1.03851 -0.00066 0.00327 -0.01083 -0.00763 -1.04615 D74 -0.00235 0.00010 -0.00013 0.00115 0.00100 -0.00135 D75 2.10797 0.00077 -0.00075 0.00568 0.00477 2.11274 D76 -2.10181 0.00081 -0.00098 0.00553 0.00443 -2.09738 D77 -2.10978 -0.00069 0.00042 -0.00494 -0.00438 -2.11416 D78 0.00055 -0.00001 -0.00021 -0.00041 -0.00061 -0.00007 D79 2.07395 0.00002 -0.00043 -0.00056 -0.00096 2.07299 D80 2.10100 -0.00077 0.00088 -0.00554 -0.00457 2.09643 D81 -2.07186 -0.00009 0.00025 -0.00101 -0.00080 -2.07266 D82 0.00155 -0.00006 0.00002 -0.00116 -0.00114 0.00040 D83 0.02805 0.00005 0.00244 -0.00235 0.00008 0.02813 D84 -3.13915 0.00022 -0.00217 0.00016 -0.00185 -3.14100 D85 -0.02991 -0.00004 -0.00238 0.00202 -0.00038 -0.03029 D86 3.13593 -0.00019 0.00206 -0.00109 0.00103 3.13696 Item Value Threshold Converged? Maximum Force 0.030877 0.000450 NO RMS Force 0.003788 0.000300 NO Maximum Displacement 0.411611 0.001800 NO RMS Displacement 0.057532 0.001200 NO Predicted change in Energy=-1.775998D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034997 -0.921713 0.208960 2 6 0 2.524246 -1.038978 0.070470 3 6 0 1.642712 1.392229 0.082513 4 6 0 0.575250 0.346829 0.216389 5 1 0 0.425147 -1.792317 0.472636 6 1 0 -0.450391 0.621843 0.484579 7 6 0 3.004890 -0.299306 -1.180478 8 1 0 4.125170 -0.335909 -1.227262 9 6 0 2.481653 1.145963 -1.171823 10 1 0 3.317386 1.891680 -1.212821 11 1 0 1.225296 2.426947 0.029662 12 1 0 2.867535 -2.099937 0.009226 13 6 0 2.586748 1.166074 1.284060 14 1 0 3.438455 1.888854 1.233520 15 1 0 2.027260 1.362385 2.231914 16 6 0 3.108600 -0.270645 1.276134 17 1 0 4.225306 -0.278267 1.221510 18 1 0 2.808389 -0.789580 2.220075 19 8 0 1.726944 0.045049 -3.159970 20 6 0 1.683246 1.244746 -2.455991 21 8 0 1.065416 2.167486 -2.962820 22 6 0 2.453971 -0.884964 -2.460294 23 8 0 2.537759 -1.971320 -3.007223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500264 0.000000 3 C 2.395754 2.586120 0.000000 4 C 1.349304 2.395900 1.500086 0.000000 5 H 1.095168 2.266158 3.431617 2.159661 0.000000 6 H 2.159840 3.431949 2.266326 1.095217 2.568049 7 C 2.489660 1.530688 2.512363 2.876087 3.408363 8 H 3.457610 2.177470 3.296145 3.892581 4.324459 9 C 2.876571 2.513777 1.528996 2.490004 3.945498 10 H 3.891778 3.296158 2.175287 3.456662 4.977714 11 H 3.358852 3.701564 1.116992 2.187309 4.317251 12 H 2.187762 1.116795 3.701457 3.359188 2.504923 13 C 2.814716 2.517729 1.544690 2.420167 3.752733 14 H 3.837398 3.280345 2.190011 3.407395 4.817675 15 H 3.208431 3.268850 2.183734 2.683660 3.951452 16 C 2.421276 1.544484 2.517679 2.814639 3.187791 17 H 3.408424 2.190247 3.279888 3.837176 4.158650 18 H 2.684578 2.182598 3.269291 3.208284 3.120716 19 O 3.572550 3.499507 3.512220 3.580122 4.273923 20 C 3.495102 3.507946 2.543108 3.029113 4.402660 21 O 4.427670 4.648704 3.195051 3.696272 5.281320 22 C 3.023203 2.536420 3.508507 3.494501 3.679877 23 O 3.701865 3.215842 4.654143 4.429101 4.074873 6 7 8 9 10 6 H 0.000000 7 C 3.944604 0.000000 8 H 4.978298 1.121854 0.000000 9 C 3.408116 1.537092 2.213632 0.000000 10 H 4.323170 2.213395 2.369573 1.120814 0.000000 11 H 2.504652 3.473305 4.197916 2.159379 2.491408 12 H 4.317717 2.162529 2.494462 3.475579 4.198662 13 C 3.187409 2.897607 3.305970 2.458213 2.700879 14 H 4.158048 3.286854 3.387713 2.693146 2.449337 15 H 3.120952 3.919362 4.387634 3.440747 3.716285 16 C 3.753600 2.458967 2.702715 2.896953 3.303655 17 H 4.818237 2.694328 2.451496 3.285848 3.385107 18 H 3.952684 3.441328 3.718045 3.918935 4.385545 19 O 4.284416 2.381201 3.103542 2.394645 3.119446 20 C 3.686105 2.399536 3.157727 1.515354 2.152768 21 O 4.070780 3.608790 4.317550 2.501381 2.865298 22 C 4.402053 1.511435 2.148193 2.405325 3.164083 23 O 5.276952 2.520088 2.891833 3.617913 4.330181 11 12 13 14 15 11 H 0.000000 12 H 4.815604 0.000000 13 C 2.239837 3.517225 0.000000 14 H 2.576217 4.211330 1.118200 0.000000 15 H 2.574171 4.199295 1.118031 1.807051 0.000000 16 C 3.518171 2.238186 1.528578 2.184961 2.179357 17 H 4.211739 2.575200 2.185156 2.305578 2.923023 18 H 4.201207 2.570678 2.179411 2.923061 2.289379 19 O 4.012336 3.993209 4.663193 5.062771 5.558596 20 C 2.790302 4.320502 3.848440 4.136197 4.701983 21 O 3.007961 5.503779 4.620960 4.828894 5.344024 22 C 4.321838 2.783114 4.271367 4.723086 5.220103 23 O 5.503634 3.037147 5.316085 5.804835 6.230791 16 17 18 19 20 16 C 0.000000 17 H 1.118068 0.000000 18 H 1.118233 1.807271 0.000000 19 O 4.657001 5.054079 5.550767 0.000000 20 C 4.272798 4.722886 5.222071 1.391679 0.000000 21 O 5.299794 5.785778 6.216477 2.231866 1.220671 22 C 3.842762 4.130543 4.694738 1.372239 2.264885 23 O 4.643846 4.857615 5.366041 2.178646 3.373001 21 22 23 21 O 0.000000 22 C 3.390881 0.000000 23 O 4.393118 1.219148 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 -1.050174 0.686410 1.442940 2 6 0 -1.049626 1.298547 0.073239 3 6 0 -1.063198 -1.287509 0.085328 4 6 0 -1.058415 -0.662855 1.449161 5 1 0 -1.224086 1.300842 2.332670 6 1 0 -1.237530 -1.267143 2.344847 7 6 0 0.123347 0.762821 -0.751467 8 1 0 0.064850 1.174768 -1.793308 9 6 0 0.113714 -0.774227 -0.744883 10 1 0 0.049032 -1.194724 -1.781811 11 1 0 -1.007286 -2.402424 0.124170 12 1 0 -0.984072 2.413069 0.101083 13 6 0 -2.340246 -0.755197 -0.601592 14 1 0 -2.396146 -1.148726 -1.646762 15 1 0 -3.237019 -1.127588 -0.047413 16 6 0 -2.331506 0.773335 -0.609671 17 1 0 -2.382881 1.156783 -1.658672 18 1 0 -3.223912 1.161723 -0.059025 19 8 0 2.201894 0.005890 0.129904 20 6 0 1.463604 -1.137627 -0.160042 21 8 0 1.994111 -2.215124 0.058130 22 6 0 1.469420 1.127234 -0.168606 23 8 0 2.043686 2.177713 0.061689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3157474 0.8755994 0.6579340 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2429250036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000054 -0.007016 0.001087 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.155660552421 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9967 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 -0.003088379 0.006467523 0.007183775 2 6 -0.000049530 0.001524405 0.001337820 3 6 0.000151220 -0.000754754 0.001687643 4 6 0.001590710 -0.007188008 0.006540802 5 1 0.001531347 -0.002092199 -0.006737664 6 1 -0.000101092 0.002638834 -0.006612519 7 6 0.003222389 -0.006706953 0.000050841 8 1 0.000289189 0.000492831 0.000171924 9 6 -0.002075001 0.001891570 -0.004050715 10 1 0.000777925 0.000175013 -0.000151145 11 1 -0.000277978 0.000793735 0.004447140 12 1 0.000290361 -0.000817904 0.004195477 13 6 -0.000008944 0.001489261 -0.002197764 14 1 0.000019073 0.000424858 -0.000240654 15 1 -0.000594019 0.000816142 0.000098434 16 6 0.000522914 -0.001231589 -0.001991814 17 1 0.000316806 -0.000307288 -0.000288959 18 1 0.000167708 -0.000899757 0.000099834 19 8 -0.016796161 0.019000265 -0.017242790 20 6 -0.000899920 0.011980479 0.004952186 21 8 0.000414755 -0.004058193 -0.001235771 22 6 0.010424847 -0.014039492 0.008351768 23 8 0.004171780 -0.009598779 0.001632150 ------------------------------------------------------------------- Cartesian Forces: Max 0.019000265 RMS 0.005464314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029352629 RMS 0.003007591 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.36D-02 DEPred=-1.78D-02 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 8.08D-01 DXNew= 2.4000D+00 2.4229D+00 Trust test= 7.65D-01 RLast= 8.08D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00392 0.00471 0.00496 0.00696 Eigenvalues --- 0.00767 0.01120 0.01369 0.02120 0.02833 Eigenvalues --- 0.03117 0.03725 0.04284 0.04489 0.04671 Eigenvalues --- 0.04777 0.04996 0.05089 0.05144 0.05568 Eigenvalues --- 0.05636 0.06320 0.07489 0.07909 0.07922 Eigenvalues --- 0.08144 0.08342 0.08911 0.09155 0.10578 Eigenvalues --- 0.12296 0.15105 0.15392 0.16496 0.18458 Eigenvalues --- 0.21513 0.22447 0.23699 0.24846 0.25334 Eigenvalues --- 0.26833 0.27193 0.27477 0.27625 0.28591 Eigenvalues --- 0.28774 0.29606 0.29927 0.31143 0.31423 Eigenvalues --- 0.31461 0.31556 0.31580 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31583 0.34059 0.41242 Eigenvalues --- 0.59785 0.91724 1.05307 RFO step: Lambda=-8.84629068D-03 EMin= 2.37365057D-03 Quartic linear search produced a step of 0.11649. Iteration 1 RMS(Cart)= 0.04228092 RMS(Int)= 0.00265262 Iteration 2 RMS(Cart)= 0.00236612 RMS(Int)= 0.00110798 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00110797 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83509 0.00096 0.00054 0.00888 0.01013 2.84521 R2 2.54981 -0.00267 -0.00372 -0.04652 -0.04883 2.50099 R3 2.06957 -0.00081 -0.00138 -0.00346 -0.00484 2.06473 R4 2.89258 0.00189 -0.00039 0.01279 0.01227 2.90485 R5 2.11044 0.00064 -0.00062 0.00250 0.00188 2.11232 R6 2.91865 -0.00202 0.00066 -0.00543 -0.00508 2.91358 R7 2.83475 0.00087 0.00043 0.00928 0.01018 2.84493 R8 2.88938 0.00293 -0.00025 0.01428 0.01391 2.90329 R9 2.11081 0.00063 -0.00061 0.00240 0.00179 2.11260 R10 2.91904 -0.00182 0.00061 -0.00574 -0.00553 2.91351 R11 2.06966 -0.00086 -0.00143 -0.00382 -0.00525 2.06441 R12 2.12000 0.00027 -0.00059 0.00055 -0.00004 2.11995 R13 2.90468 0.00622 -0.00080 0.01278 0.01149 2.91617 R14 2.85620 0.00243 -0.00039 0.00344 0.00302 2.85922 R15 2.11803 0.00070 -0.00054 0.00200 0.00146 2.11949 R16 2.86360 0.00267 -0.00075 0.00526 0.00449 2.86809 R17 2.11309 0.00030 0.00005 0.00150 0.00155 2.11465 R18 2.11277 0.00052 -0.00013 0.00183 0.00170 2.11447 R19 2.88859 0.00185 -0.00279 -0.00342 -0.00724 2.88135 R20 2.11284 0.00033 0.00002 0.00158 0.00160 2.11444 R21 2.11315 0.00046 -0.00010 0.00164 0.00154 2.11469 R22 2.62989 0.00551 0.00348 0.00819 0.01175 2.64164 R23 2.59316 0.02935 -0.01663 0.10777 0.09122 2.68438 R24 2.30673 -0.00276 -0.00076 -0.00022 -0.00098 2.30576 R25 2.30386 0.00811 0.00058 -0.00128 -0.00071 2.30315 A1 1.99569 0.00066 0.00004 0.00153 0.00061 1.99629 A2 2.10930 -0.00267 0.00176 -0.00954 -0.01435 2.09496 A3 2.16073 0.00226 0.00754 0.02902 0.03022 2.19095 A4 1.92769 -0.00162 -0.00135 -0.02015 -0.02177 1.90592 A5 1.96541 0.00036 -0.00060 -0.00581 -0.00643 1.95897 A6 1.83861 0.00101 0.00324 0.02875 0.03270 1.87131 A7 1.89413 0.00031 0.00066 0.01827 0.01904 1.91317 A8 1.85331 0.00146 -0.00095 0.00767 0.00697 1.86027 A9 1.98134 -0.00151 -0.00106 -0.02897 -0.03041 1.95092 A10 1.92988 -0.00154 -0.00142 -0.02286 -0.02463 1.90525 A11 1.96477 0.00049 -0.00059 -0.00542 -0.00589 1.95888 A12 1.83739 0.00096 0.00349 0.03124 0.03539 1.87278 A13 1.89170 0.00032 0.00075 0.02007 0.02089 1.91260 A14 1.85377 0.00147 -0.00101 0.00748 0.00681 1.86058 A15 1.98320 -0.00170 -0.00130 -0.03101 -0.03267 1.95053 A16 1.99569 0.00043 -0.00024 0.00072 -0.00016 1.99553 A17 2.16097 0.00232 0.00750 0.02874 0.03053 2.19150 A18 2.10977 -0.00254 0.00174 -0.01071 -0.01491 2.09486 A19 1.90909 0.00068 0.00046 0.00267 0.00311 1.91220 A20 1.92077 -0.00084 -0.00054 -0.01031 -0.01105 1.90971 A21 1.97176 -0.00075 0.00178 0.00614 0.00806 1.97982 A22 1.95071 -0.00058 -0.00092 -0.00529 -0.00627 1.94444 A23 1.89234 -0.00027 0.00121 0.00446 0.00553 1.89788 A24 1.81834 0.00175 -0.00203 0.00236 0.00044 1.81878 A25 1.92073 -0.00173 -0.00050 -0.01005 -0.01081 1.90993 A26 1.90919 0.00104 0.00045 0.00206 0.00248 1.91167 A27 1.97754 -0.00151 0.00104 -0.00229 -0.00104 1.97649 A28 1.95148 -0.00078 -0.00116 -0.00663 -0.00781 1.94367 A29 1.80892 0.00405 -0.00055 0.01724 0.01674 1.82566 A30 1.89494 -0.00103 0.00067 0.00003 0.00069 1.89563 A31 1.91315 -0.00031 0.00080 0.00059 0.00145 1.91461 A32 1.90490 -0.00051 -0.00018 -0.00437 -0.00446 1.90044 A33 1.92008 0.00022 -0.00025 -0.00460 -0.00507 1.91500 A34 1.88177 -0.00002 0.00039 -0.00082 -0.00048 1.88129 A35 1.92545 0.00077 -0.00033 0.00538 0.00516 1.93061 A36 1.91800 -0.00017 -0.00042 0.00380 0.00338 1.92139 A37 1.92032 -0.00008 -0.00029 -0.00488 -0.00530 1.91503 A38 1.91384 -0.00026 0.00070 -0.00018 0.00058 1.91442 A39 1.90342 -0.00033 0.00006 -0.00261 -0.00253 1.90089 A40 1.92585 0.00087 -0.00037 0.00488 0.00456 1.93041 A41 1.91787 -0.00014 -0.00045 0.00383 0.00339 1.92126 A42 1.88202 -0.00008 0.00038 -0.00102 -0.00068 1.88134 A43 1.92086 -0.00330 0.00170 -0.01697 -0.01522 1.90564 A44 1.93471 0.00111 -0.00265 0.00679 0.00399 1.93871 A45 2.30206 0.00318 0.00357 0.01107 0.01458 2.31665 A46 2.04599 -0.00428 -0.00093 -0.01720 -0.01818 2.02781 A47 1.94147 -0.00362 0.00354 -0.00892 -0.00560 1.93588 A48 2.34633 -0.00603 -0.00062 -0.02267 -0.02340 2.32293 A49 1.99499 0.00966 -0.00292 0.03242 0.02939 2.02438 D1 -0.96395 -0.00248 -0.00173 -0.02682 -0.02898 -0.99293 D2 -3.08466 -0.00196 -0.00118 -0.03184 -0.03354 -3.11819 D3 1.03021 -0.00100 -0.00172 -0.01202 -0.01408 1.01614 D4 2.37001 -0.00414 -0.03287 -0.14457 -0.17621 2.19380 D5 0.24930 -0.00363 -0.03232 -0.14959 -0.18077 0.06854 D6 -1.91901 -0.00267 -0.03286 -0.12977 -0.16130 -2.08032 D7 0.00163 0.00001 -0.00024 -0.00463 -0.00487 -0.00324 D8 -2.94526 -0.00094 -0.03022 -0.11086 -0.14457 -3.08984 D9 2.94440 0.00111 0.03021 0.11211 0.14593 3.09033 D10 -0.00249 0.00016 0.00023 0.00587 0.00622 0.00373 D11 3.07164 0.00037 0.00021 0.00873 0.00924 3.08088 D12 0.92218 0.00119 0.00142 0.02037 0.02223 0.94441 D13 -1.10204 0.00001 0.00320 0.02036 0.02398 -1.07805 D14 -1.04917 -0.00003 -0.00099 0.00060 -0.00043 -1.04960 D15 3.08455 0.00079 0.00022 0.01223 0.01256 3.09711 D16 1.06034 -0.00039 0.00200 0.01222 0.01431 1.07465 D17 1.08680 -0.00081 -0.00244 -0.01933 -0.02208 1.06472 D18 -1.06266 0.00001 -0.00123 -0.00770 -0.00909 -1.07175 D19 -3.08688 -0.00117 0.00055 -0.00770 -0.00733 -3.09421 D20 -0.98163 0.00132 0.00174 0.01604 0.01754 -0.96409 D21 -3.10290 0.00046 0.00194 0.01323 0.01491 -3.08800 D22 1.12313 0.00090 0.00104 0.01610 0.01687 1.14000 D23 1.06367 0.00061 0.00130 0.01006 0.01157 1.07523 D24 -1.05761 -0.00025 0.00150 0.00725 0.00893 -1.04868 D25 -3.11476 0.00019 0.00060 0.01012 0.01090 -3.10386 D26 -3.13987 0.00109 0.00086 0.02099 0.02196 -3.11791 D27 1.02204 0.00023 0.00106 0.01818 0.01933 1.04137 D28 -1.03511 0.00067 0.00016 0.02105 0.02130 -1.01381 D29 0.96206 0.00269 0.00211 0.03366 0.03617 0.99823 D30 -2.36795 0.00419 0.03276 0.14127 0.17291 -2.19504 D31 3.08077 0.00233 0.00164 0.03934 0.04147 3.12223 D32 -0.24924 0.00384 0.03229 0.14695 0.17821 -0.07103 D33 -1.03302 0.00118 0.00206 0.01895 0.02138 -1.01164 D34 1.92016 0.00268 0.03271 0.12656 0.15812 2.07828 D35 -0.91972 -0.00165 -0.00174 -0.02388 -0.02597 -0.94568 D36 -3.07019 -0.00024 -0.00026 -0.01034 -0.01081 -3.08100 D37 1.09625 0.00136 -0.00212 -0.01031 -0.01278 1.08347 D38 -3.08109 -0.00147 -0.00058 -0.01574 -0.01637 -3.09746 D39 1.05163 -0.00006 0.00090 -0.00219 -0.00122 1.05041 D40 -1.06512 0.00154 -0.00096 -0.00217 -0.00318 -1.06831 D41 1.06499 -0.00047 0.00113 0.00572 0.00703 1.07202 D42 -1.08548 0.00094 0.00261 0.01927 0.02218 -1.06330 D43 3.08095 0.00254 0.00076 0.01929 0.02022 3.10117 D44 3.10432 -0.00040 -0.00185 -0.01434 -0.01600 3.08832 D45 -1.12154 -0.00090 -0.00102 -0.01755 -0.01835 -1.13989 D46 0.98415 -0.00130 -0.00180 -0.01846 -0.02009 0.96407 D47 1.05690 0.00023 -0.00142 -0.00638 -0.00800 1.04891 D48 3.11422 -0.00028 -0.00059 -0.00959 -0.01034 3.10388 D49 -1.06326 -0.00068 -0.00138 -0.01050 -0.01208 -1.07535 D50 -1.02113 -0.00016 -0.00092 -0.01825 -0.01928 -1.04041 D51 1.03618 -0.00066 -0.00008 -0.02146 -0.02163 1.01456 D52 -3.14130 -0.00106 -0.00087 -0.02237 -0.02337 3.11852 D53 -0.00163 0.00019 0.00008 0.00141 0.00151 -0.00012 D54 2.12388 -0.00022 -0.00049 -0.00745 -0.00793 2.11595 D55 -2.12157 0.00052 -0.00057 -0.00071 -0.00132 -2.12289 D56 -2.12652 0.00030 0.00050 0.00877 0.00931 -2.11720 D57 -0.00101 -0.00011 -0.00007 -0.00010 -0.00013 -0.00114 D58 2.03673 0.00062 -0.00015 0.00664 0.00648 2.04321 D59 2.11696 -0.00011 0.00071 0.00471 0.00558 2.12253 D60 -2.04072 -0.00052 0.00015 -0.00416 -0.00387 -2.04459 D61 -0.00298 0.00022 0.00006 0.00258 0.00274 -0.00023 D62 2.10434 -0.00054 -0.00094 -0.01924 -0.02031 2.08402 D63 -1.07000 -0.00004 -0.00118 0.01623 0.01470 -1.05530 D64 -2.05984 -0.00035 0.00158 -0.00876 -0.00708 -2.06693 D65 1.04900 0.00015 0.00134 0.02672 0.02793 1.07693 D66 0.02001 -0.00023 0.00003 -0.01152 -0.01148 0.00853 D67 3.12885 0.00027 -0.00021 0.02396 0.02354 -3.13080 D68 -2.09588 -0.00004 0.00045 0.00848 0.00927 -2.08662 D69 1.07860 -0.00010 0.00082 -0.01677 -0.01590 1.06271 D70 -0.01450 -0.00036 0.00004 0.00603 0.00624 -0.00827 D71 -3.12320 -0.00041 0.00042 -0.01923 -0.01893 3.14106 D72 2.06255 0.00038 -0.00127 0.00735 0.00631 2.06886 D73 -1.04615 0.00032 -0.00089 -0.01791 -0.01886 -1.06501 D74 -0.00135 0.00004 0.00012 0.00103 0.00111 -0.00025 D75 2.11274 0.00023 0.00056 0.00078 0.00132 2.11406 D76 -2.09738 0.00058 0.00052 0.00491 0.00544 -2.09194 D77 -2.11416 -0.00022 -0.00051 -0.00021 -0.00073 -2.11489 D78 -0.00007 -0.00003 -0.00007 -0.00045 -0.00052 -0.00059 D79 2.07299 0.00032 -0.00011 0.00367 0.00360 2.07660 D80 2.09643 -0.00056 -0.00053 -0.00487 -0.00546 2.09097 D81 -2.07266 -0.00037 -0.00009 -0.00512 -0.00526 -2.07791 D82 0.00040 -0.00002 -0.00013 -0.00099 -0.00113 -0.00073 D83 0.02813 0.00012 0.00001 -0.01425 -0.01418 0.01395 D84 -3.14100 0.00031 -0.00022 0.00740 0.00702 -3.13397 D85 -0.03029 0.00008 -0.00004 0.01623 0.01616 -0.01413 D86 3.13696 -0.00005 0.00012 -0.01061 -0.01134 3.12562 Item Value Threshold Converged? Maximum Force 0.029353 0.000450 NO RMS Force 0.003008 0.000300 NO Maximum Displacement 0.309378 0.001800 NO RMS Displacement 0.042519 0.001200 NO Predicted change in Energy=-5.609162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031002 -0.911279 0.203500 2 6 0 2.528247 -1.028959 0.097181 3 6 0 1.653919 1.382754 0.106071 4 6 0 0.579605 0.332827 0.205814 5 1 0 0.418309 -1.809270 0.313098 6 1 0 -0.465517 0.629310 0.320863 7 6 0 3.002982 -0.308020 -1.174745 8 1 0 4.123215 -0.337127 -1.227057 9 6 0 2.476875 1.142689 -1.168880 10 1 0 3.318341 1.882677 -1.216898 11 1 0 1.233215 2.418403 0.091053 12 1 0 2.868406 -2.093491 0.074285 13 6 0 2.612409 1.172462 1.295236 14 1 0 3.460564 1.899430 1.229202 15 1 0 2.059864 1.377288 2.246418 16 6 0 3.132250 -0.260920 1.289840 17 1 0 4.248925 -0.274534 1.220405 18 1 0 2.842307 -0.778339 2.238775 19 8 0 1.670894 0.057676 -3.158081 20 6 0 1.657487 1.257703 -2.441233 21 8 0 1.020396 2.173254 -2.935862 22 6 0 2.441298 -0.901620 -2.448094 23 8 0 2.520988 -2.005765 -2.957923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505622 0.000000 3 C 2.379098 2.565325 0.000000 4 C 1.323466 2.379804 1.505472 0.000000 5 H 1.092608 2.259943 3.429083 2.150838 0.000000 6 H 2.150989 3.429652 2.259606 1.092437 2.593816 7 C 2.480361 1.537180 2.513799 2.861710 3.338856 8 H 3.455131 2.185443 3.291299 3.880609 4.273828 9 C 2.862300 2.514281 1.536356 2.478970 3.892045 10 H 3.880160 3.290695 2.184141 3.453523 4.937767 11 H 3.337711 3.682587 1.117937 2.188608 4.311217 12 H 2.188693 1.117793 3.682427 3.338102 2.478061 13 C 2.834557 2.507723 1.541765 2.454408 3.830065 14 H 3.854208 3.275079 2.189143 3.435330 4.883545 15 H 3.235678 3.260157 2.178510 2.728760 4.072663 16 C 2.453232 1.541798 2.507676 2.836132 3.273666 17 H 3.434323 2.188954 3.274508 3.855151 4.225191 18 H 2.727791 2.178960 3.260524 3.238431 3.262946 19 O 3.556482 3.537310 3.522898 3.547170 4.135643 20 C 3.477294 3.525704 2.550374 3.004011 4.304442 21 O 4.401142 4.661238 3.206181 3.667643 5.174819 22 C 3.003329 2.549942 3.515977 3.468860 3.541256 23 O 3.662315 3.207470 4.649939 4.387164 3.893513 6 7 8 9 10 6 H 0.000000 7 C 3.891776 0.000000 8 H 4.938270 1.121831 0.000000 9 C 3.337748 1.543173 2.214425 0.000000 10 H 4.272378 2.213680 2.361240 1.121585 0.000000 11 H 2.477772 3.488224 4.205051 2.182101 2.519025 12 H 4.311553 2.183138 2.520486 3.488785 4.204700 13 C 3.273842 2.906060 3.305051 2.468021 2.704360 14 H 4.225209 3.295630 3.387403 2.700204 2.450288 15 H 3.262634 3.928625 4.388812 3.448652 3.719374 16 C 3.830842 2.468423 2.706029 2.906018 3.303540 17 H 4.883858 2.700044 2.451488 3.295053 3.385261 18 H 4.074501 3.449512 3.721207 3.928868 4.387401 19 O 4.122387 2.416985 3.146204 2.404949 3.132555 20 C 3.539943 2.421949 3.177659 1.517730 2.155927 21 O 3.898456 3.631653 4.341603 2.511099 2.884411 22 C 4.296562 1.513033 2.153701 2.411816 3.168179 23 O 5.158805 2.508860 2.889183 3.621517 4.334388 11 12 13 14 15 11 H 0.000000 12 H 4.799095 0.000000 13 C 2.214633 3.496099 0.000000 14 H 2.554565 4.198559 1.119022 0.000000 15 H 2.532364 4.173513 1.118930 1.808126 0.000000 16 C 3.496025 2.214838 1.524745 2.185995 2.179169 17 H 4.197839 2.555001 2.185769 2.312512 2.928004 18 H 4.173852 2.532849 2.179161 2.927785 2.293251 19 O 4.039984 4.063218 4.686282 5.083624 5.576853 20 C 2.817748 4.361726 3.857505 4.139443 4.706408 21 O 3.044274 5.539065 4.630150 4.834993 5.345099 22 C 4.350780 2.822300 4.282945 4.733634 5.232338 23 O 5.525203 3.053306 5.310259 5.802186 6.224375 16 17 18 19 20 16 C 0.000000 17 H 1.118915 0.000000 18 H 1.119047 1.808168 0.000000 19 O 4.692661 5.091930 5.585444 0.000000 20 C 4.289761 4.740347 5.239440 1.397897 0.000000 21 O 5.314291 5.804277 6.229617 2.224456 1.220155 22 C 3.854876 4.137468 4.705608 1.420511 2.297190 23 O 4.632669 4.841627 5.349344 2.240649 3.415087 21 22 23 21 O 0.000000 22 C 3.422241 0.000000 23 O 4.440323 1.218775 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 -1.009008 0.662214 1.458652 2 6 0 -1.078954 1.280202 0.087486 3 6 0 -1.061825 -1.285060 0.092841 4 6 0 -0.997873 -0.661202 1.461475 5 1 0 -1.015072 1.299060 2.346448 6 1 0 -0.996567 -1.294685 2.351484 7 6 0 0.102751 0.774761 -0.755736 8 1 0 0.021469 1.181401 -1.798108 9 6 0 0.112563 -0.768377 -0.752286 10 1 0 0.035288 -1.179792 -1.792824 11 1 0 -1.030361 -2.401758 0.135045 12 1 0 -1.062209 2.397222 0.125501 13 6 0 -2.349702 -0.774803 -0.583952 14 1 0 -2.409476 -1.171527 -1.628580 15 1 0 -3.234053 -1.163718 -0.019440 16 6 0 -2.359794 0.749905 -0.587327 17 1 0 -2.424166 1.140932 -1.633714 18 1 0 -3.249778 1.129473 -0.025080 19 8 0 2.218321 -0.000241 0.119223 20 6 0 1.469438 -1.141124 -0.183558 21 8 0 2.006637 -2.213245 0.041728 22 6 0 1.452895 1.155999 -0.189133 23 8 0 1.985290 2.227025 0.045111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3023492 0.8778828 0.6571256 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6590730679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.000857 -0.007381 -0.005207 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158738033909 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9966 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 0.012122704 -0.025984538 0.001346390 2 6 0.001975992 -0.001768455 -0.000255699 3 6 0.000475513 0.002946016 -0.000232394 4 6 -0.006977442 0.027594651 0.002439683 5 1 0.000435888 -0.002487723 -0.001426626 6 1 -0.001414369 0.002175353 -0.001570779 7 6 -0.001684363 -0.001060327 -0.002652185 8 1 -0.000293303 -0.000174478 0.000015536 9 6 -0.002681222 0.002426725 -0.002274776 10 1 -0.000232505 -0.000018513 -0.000013633 11 1 -0.000177832 0.000081135 0.001321954 12 1 -0.000046532 -0.000190406 0.001304268 13 6 -0.002684056 0.000648912 -0.002644956 14 1 -0.000346221 -0.000053639 -0.000299785 15 1 -0.000117635 0.000564801 0.000008364 16 6 -0.001476001 -0.002125386 -0.002700584 17 1 -0.000212072 -0.000189813 -0.000274112 18 1 0.000265908 -0.000525837 -0.000110544 19 8 0.011316490 -0.009440821 0.010235303 20 6 0.001374788 -0.005259335 0.003159751 21 8 0.000881048 -0.000720816 -0.000221558 22 6 -0.009940776 0.010160999 -0.004150059 23 8 -0.000564003 0.003401496 -0.001003560 ------------------------------------------------------------------- Cartesian Forces: Max 0.027594651 RMS 0.005812746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027257631 RMS 0.002947909 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.08D-03 DEPred=-5.61D-03 R= 5.49D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 4.0363D+00 1.5343D+00 Trust test= 5.49D-01 RLast= 5.11D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00393 0.00444 0.00489 0.00703 Eigenvalues --- 0.00759 0.01071 0.01423 0.02128 0.02901 Eigenvalues --- 0.03110 0.03715 0.04331 0.04530 0.04699 Eigenvalues --- 0.04825 0.04994 0.05097 0.05160 0.05569 Eigenvalues --- 0.05593 0.06298 0.07454 0.07860 0.07865 Eigenvalues --- 0.08108 0.08180 0.08885 0.09359 0.10474 Eigenvalues --- 0.12246 0.15244 0.15906 0.16297 0.18543 Eigenvalues --- 0.21538 0.22762 0.23710 0.24617 0.25245 Eigenvalues --- 0.26894 0.27121 0.27506 0.27692 0.28534 Eigenvalues --- 0.29557 0.29763 0.31077 0.31398 0.31461 Eigenvalues --- 0.31548 0.31577 0.31580 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31701 0.40124 0.52690 Eigenvalues --- 0.58752 0.91431 1.03878 RFO step: Lambda=-2.53904820D-03 EMin= 2.37671244D-03 Quartic linear search produced a step of -0.23662. Iteration 1 RMS(Cart)= 0.01463714 RMS(Int)= 0.00036467 Iteration 2 RMS(Cart)= 0.00027218 RMS(Int)= 0.00023130 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00023130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84521 -0.00361 -0.00240 -0.00542 -0.00796 2.83725 R2 2.50099 0.02726 0.01155 0.03855 0.04989 2.55087 R3 2.06473 0.00166 0.00114 -0.00047 0.00067 2.06540 R4 2.90485 -0.00064 -0.00290 0.00278 -0.00007 2.90478 R5 2.11232 0.00014 -0.00045 0.00169 0.00124 2.11356 R6 2.91358 -0.00245 0.00120 -0.01213 -0.01089 2.90269 R7 2.84493 -0.00334 -0.00241 -0.00448 -0.00692 2.83801 R8 2.90329 -0.00068 -0.00329 0.00519 0.00190 2.90519 R9 2.11260 0.00012 -0.00042 0.00159 0.00116 2.11376 R10 2.91351 -0.00271 0.00131 -0.01295 -0.01160 2.90192 R11 2.06441 0.00178 0.00124 -0.00029 0.00095 2.06536 R12 2.11995 -0.00029 0.00001 -0.00038 -0.00037 2.11959 R13 2.91617 0.00169 -0.00272 0.00769 0.00503 2.92120 R14 2.85922 -0.00313 -0.00071 -0.00808 -0.00865 2.85056 R15 2.11949 -0.00019 -0.00035 0.00069 0.00034 2.11983 R16 2.86809 -0.00639 -0.00106 -0.01692 -0.01814 2.84996 R17 2.11465 -0.00028 -0.00037 0.00025 -0.00011 2.11453 R18 2.11447 0.00017 -0.00040 0.00150 0.00110 2.11557 R19 2.88135 0.00530 0.00171 0.00478 0.00662 2.88797 R20 2.11444 -0.00019 -0.00038 0.00053 0.00015 2.11459 R21 2.11469 0.00008 -0.00036 0.00116 0.00079 2.11548 R22 2.64164 -0.00292 -0.00278 -0.00486 -0.00772 2.63392 R23 2.68438 -0.01738 -0.02158 -0.00923 -0.03069 2.65368 R24 2.30576 -0.00091 0.00023 -0.00292 -0.00269 2.30307 R25 2.30315 -0.00270 0.00017 -0.00403 -0.00387 2.29928 A1 1.99629 -0.00239 -0.00014 -0.00313 -0.00309 1.99320 A2 2.09496 -0.00066 0.00339 -0.01473 -0.01045 2.08451 A3 2.19095 0.00309 -0.00715 0.02071 0.01443 2.20538 A4 1.90592 0.00079 0.00515 -0.01649 -0.01129 1.89463 A5 1.95897 -0.00143 0.00152 -0.00159 -0.00007 1.95891 A6 1.87131 0.00060 -0.00774 0.01106 0.00324 1.87455 A7 1.91317 0.00155 -0.00450 0.01942 0.01493 1.92810 A8 1.86027 -0.00280 -0.00165 0.00290 0.00119 1.86147 A9 1.95092 0.00119 0.00720 -0.01565 -0.00844 1.94248 A10 1.90525 0.00058 0.00583 -0.01522 -0.00931 1.89594 A11 1.95888 -0.00147 0.00139 -0.00083 0.00048 1.95937 A12 1.87278 0.00064 -0.00837 0.00953 0.00109 1.87387 A13 1.91260 0.00177 -0.00494 0.02116 0.01627 1.92887 A14 1.86058 -0.00289 -0.00161 0.00125 -0.00048 1.86010 A15 1.95053 0.00126 0.00773 -0.01637 -0.00861 1.94192 A16 1.99553 -0.00217 0.00004 -0.00204 -0.00199 1.99355 A17 2.19150 0.00294 -0.00722 0.02053 0.01387 2.20537 A18 2.09486 -0.00072 0.00353 -0.01471 -0.01062 2.08424 A19 1.91220 -0.00098 -0.00074 0.00174 0.00103 1.91323 A20 1.90971 0.00181 0.00262 0.00142 0.00396 1.91367 A21 1.97982 0.00024 -0.00191 -0.00122 -0.00311 1.97671 A22 1.94444 -0.00083 0.00148 -0.00371 -0.00220 1.94224 A23 1.89788 0.00080 -0.00131 0.00157 0.00022 1.89809 A24 1.81878 -0.00104 -0.00010 -0.00008 -0.00008 1.81871 A25 1.90993 0.00232 0.00256 0.00248 0.00516 1.91508 A26 1.91167 -0.00114 -0.00059 0.00300 0.00243 1.91410 A27 1.97649 0.00090 0.00025 0.00074 0.00092 1.97742 A28 1.94367 -0.00055 0.00185 -0.00237 -0.00062 1.94305 A29 1.82566 -0.00284 -0.00396 -0.00488 -0.00886 1.81680 A30 1.89563 0.00124 -0.00016 0.00059 0.00046 1.89609 A31 1.91461 -0.00071 -0.00034 -0.00589 -0.00625 1.90836 A32 1.90044 -0.00060 0.00105 -0.00377 -0.00278 1.89766 A33 1.91500 0.00150 0.00120 0.00406 0.00531 1.92031 A34 1.88129 0.00019 0.00011 -0.00198 -0.00188 1.87941 A35 1.93061 -0.00110 -0.00122 0.00116 -0.00008 1.93053 A36 1.92139 0.00069 -0.00080 0.00619 0.00540 1.92679 A37 1.91503 0.00178 0.00125 0.00496 0.00626 1.92128 A38 1.91442 -0.00077 -0.00014 -0.00586 -0.00604 1.90839 A39 1.90089 -0.00075 0.00060 -0.00402 -0.00346 1.89743 A40 1.93041 -0.00117 -0.00108 0.00110 0.00002 1.93043 A41 1.92126 0.00064 -0.00080 0.00588 0.00507 1.92633 A42 1.88134 0.00023 0.00016 -0.00231 -0.00216 1.87918 A43 1.90564 0.00334 0.00360 -0.00054 0.00328 1.90893 A44 1.93871 -0.00034 -0.00095 0.00545 0.00401 1.94272 A45 2.31665 0.00060 -0.00345 0.00776 0.00395 2.32060 A46 2.02781 -0.00027 0.00430 -0.01351 -0.00953 2.01828 A47 1.93588 0.00088 0.00132 -0.00057 -0.00010 1.93577 A48 2.32293 0.00202 0.00554 -0.00905 -0.00486 2.31807 A49 2.02438 -0.00290 -0.00695 0.00978 0.00141 2.02578 D1 -0.99293 0.00140 0.00686 -0.01513 -0.00822 -1.00115 D2 -3.11819 -0.00017 0.00794 -0.02721 -0.01921 -3.13740 D3 1.01614 -0.00116 0.00333 -0.01421 -0.01081 1.00532 D4 2.19380 0.00067 0.04169 -0.08087 -0.03932 2.15448 D5 0.06854 -0.00091 0.04277 -0.09294 -0.05031 0.01823 D6 -2.08032 -0.00190 0.03817 -0.07994 -0.04192 -2.12224 D7 -0.00324 0.00001 0.00115 0.00314 0.00430 0.00106 D8 -3.08984 -0.00085 0.03421 -0.07652 -0.04213 -3.13197 D9 3.09033 0.00067 -0.03453 0.07196 0.03714 3.12747 D10 0.00373 -0.00019 -0.00147 -0.00770 -0.00929 -0.00556 D11 3.08088 0.00076 -0.00219 0.01376 0.01157 3.09245 D12 0.94441 0.00126 -0.00526 0.01632 0.01108 0.95549 D13 -1.07805 0.00124 -0.00568 0.01623 0.01047 -1.06758 D14 -1.04960 0.00051 0.00010 0.01362 0.01372 -1.03588 D15 3.09711 0.00101 -0.00297 0.01618 0.01323 3.11034 D16 1.07465 0.00099 -0.00339 0.01609 0.01262 1.08727 D17 1.06472 0.00115 0.00522 0.00748 0.01275 1.07747 D18 -1.07175 0.00165 0.00215 0.01004 0.01226 -1.05950 D19 -3.09421 0.00162 0.00174 0.00995 0.01165 -3.08256 D20 -0.96409 -0.00143 -0.00415 0.00691 0.00282 -0.96127 D21 -3.08800 -0.00062 -0.00353 0.00613 0.00268 -3.08532 D22 1.14000 -0.00002 -0.00399 0.01465 0.01071 1.15071 D23 1.07523 -0.00161 -0.00274 -0.00528 -0.00806 1.06717 D24 -1.04868 -0.00080 -0.00211 -0.00606 -0.00820 -1.05688 D25 -3.10386 -0.00020 -0.00258 0.00245 -0.00017 -3.10403 D26 -3.11791 -0.00080 -0.00520 0.01128 0.00605 -3.11186 D27 1.04137 0.00001 -0.00457 0.01050 0.00591 1.04728 D28 -1.01381 0.00061 -0.00504 0.01901 0.01394 -0.99987 D29 0.99823 -0.00180 -0.00856 0.00770 -0.00091 0.99732 D30 -2.19504 -0.00086 -0.04091 0.08374 0.04284 -2.15219 D31 3.12223 -0.00012 -0.00981 0.02337 0.01352 3.13575 D32 -0.07103 0.00082 -0.04217 0.09941 0.05727 -0.01376 D33 -1.01164 0.00096 -0.00506 0.00890 0.00378 -1.00786 D34 2.07828 0.00190 -0.03741 0.08493 0.04753 2.12582 D35 -0.94568 -0.00073 0.00614 -0.00931 -0.00321 -0.94889 D36 -3.08100 -0.00081 0.00256 -0.00990 -0.00736 -3.08836 D37 1.08347 -0.00220 0.00302 -0.01332 -0.01033 1.07314 D38 -3.09746 -0.00044 0.00387 -0.01207 -0.00823 -3.10569 D39 1.05041 -0.00052 0.00029 -0.01266 -0.01238 1.03803 D40 -1.06831 -0.00191 0.00075 -0.01608 -0.01535 -1.08366 D41 1.07202 -0.00123 -0.00166 -0.00507 -0.00679 1.06523 D42 -1.06330 -0.00131 -0.00525 -0.00566 -0.01094 -1.07423 D43 3.10117 -0.00270 -0.00478 -0.00908 -0.01390 3.08726 D44 3.08832 0.00049 0.00379 -0.00551 -0.00177 3.08656 D45 -1.13989 -0.00005 0.00434 -0.01350 -0.00918 -1.14908 D46 0.96407 0.00134 0.00475 -0.00577 -0.00104 0.96302 D47 1.04891 0.00095 0.00189 0.00678 0.00871 1.05762 D48 3.10388 0.00041 0.00245 -0.00120 0.00129 3.10517 D49 -1.07535 0.00180 0.00286 0.00652 0.00943 -1.06592 D50 -1.04041 -0.00011 0.00456 -0.01045 -0.00587 -1.04628 D51 1.01456 -0.00065 0.00512 -0.01843 -0.01329 1.00127 D52 3.11852 0.00074 0.00553 -0.01071 -0.00515 3.11337 D53 -0.00012 -0.00018 -0.00036 -0.00323 -0.00362 -0.00374 D54 2.11595 -0.00040 0.00188 0.00066 0.00251 2.11846 D55 -2.12289 -0.00083 0.00031 -0.00260 -0.00230 -2.12518 D56 -2.11720 0.00038 -0.00220 -0.00397 -0.00615 -2.12335 D57 -0.00114 0.00016 0.00003 -0.00007 -0.00001 -0.00115 D58 2.04321 -0.00027 -0.00153 -0.00334 -0.00482 2.03839 D59 2.12253 0.00044 -0.00132 -0.00398 -0.00529 2.11724 D60 -2.04459 0.00021 0.00092 -0.00009 0.00084 -2.04375 D61 -0.00023 -0.00021 -0.00065 -0.00335 -0.00397 -0.00420 D62 2.08402 0.00181 0.00481 0.02762 0.03238 2.11641 D63 -1.05530 0.00045 -0.00348 -0.06316 -0.06646 -1.12176 D64 -2.06693 0.00129 0.00168 0.03018 0.03177 -2.03516 D65 1.07693 -0.00007 -0.00661 -0.06060 -0.06707 1.00986 D66 0.00853 0.00016 0.00272 0.02659 0.02928 0.03781 D67 -3.13080 -0.00120 -0.00557 -0.06419 -0.06956 3.08283 D68 -2.08662 -0.00124 -0.00219 -0.02150 -0.02370 -2.11032 D69 1.06271 -0.00036 0.00376 0.02938 0.03325 1.09595 D70 -0.00827 0.00026 -0.00148 -0.02119 -0.02258 -0.03085 D71 3.14106 0.00113 0.00448 0.02968 0.03437 -3.10776 D72 2.06886 -0.00128 -0.00149 -0.02624 -0.02775 2.04111 D73 -1.06501 -0.00041 0.00446 0.02464 0.02920 -1.03580 D74 -0.00025 -0.00003 -0.00026 -0.00063 -0.00087 -0.00111 D75 2.11406 -0.00058 -0.00031 -0.00399 -0.00429 2.10977 D76 -2.09194 -0.00062 -0.00129 -0.00244 -0.00374 -2.09568 D77 -2.11489 0.00058 0.00017 0.00332 0.00351 -2.11138 D78 -0.00059 0.00003 0.00012 -0.00004 0.00008 -0.00050 D79 2.07660 -0.00001 -0.00085 0.00151 0.00063 2.07723 D80 2.09097 0.00060 0.00129 0.00112 0.00246 2.09342 D81 -2.07791 0.00005 0.00124 -0.00224 -0.00097 -2.07888 D82 -0.00073 0.00000 0.00027 -0.00069 -0.00042 -0.00115 D83 0.01395 -0.00011 0.00336 0.03880 0.04227 0.05622 D84 -3.13397 -0.00082 -0.00166 -0.00276 -0.00389 -3.13786 D85 -0.01413 -0.00003 -0.00382 -0.04112 -0.04487 -0.05900 D86 3.12562 0.00108 0.00268 0.03260 0.03579 -3.12177 Item Value Threshold Converged? Maximum Force 0.027258 0.000450 NO RMS Force 0.002948 0.000300 NO Maximum Displacement 0.066551 0.001800 NO RMS Displacement 0.014693 0.001200 NO Predicted change in Energy=-1.742792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037862 -0.921052 0.204905 2 6 0 2.531553 -1.034594 0.103788 3 6 0 1.653244 1.392889 0.115528 4 6 0 0.578577 0.348257 0.211804 5 1 0 0.433909 -1.829063 0.277880 6 1 0 -0.466682 0.658687 0.286528 7 6 0 2.991729 -0.312029 -1.172515 8 1 0 4.110988 -0.341542 -1.239268 9 6 0 2.468345 1.142478 -1.163684 10 1 0 3.311498 1.879868 -1.224565 11 1 0 1.236628 2.430958 0.117987 12 1 0 2.875619 -2.098781 0.096491 13 6 0 2.611587 1.174619 1.295398 14 1 0 3.459495 1.901220 1.223431 15 1 0 2.062782 1.385744 2.248048 16 6 0 3.132233 -0.262190 1.287842 17 1 0 4.248527 -0.276156 1.211448 18 1 0 2.850081 -0.783900 2.237269 19 8 0 1.678652 0.053923 -3.147725 20 6 0 1.646626 1.244774 -2.424150 21 8 0 1.029337 2.159587 -2.941239 22 6 0 2.414891 -0.905321 -2.433742 23 8 0 2.538504 -1.991225 -2.968494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501408 0.000000 3 C 2.396040 2.581519 0.000000 4 C 1.349865 2.395424 1.501811 0.000000 5 H 1.092963 2.249799 3.448784 2.183120 0.000000 6 H 2.183092 3.448189 2.249974 1.092940 2.645759 7 C 2.466939 1.537144 2.521377 2.859304 3.308697 8 H 3.444644 2.186032 3.299126 3.880639 4.246806 9 C 2.859628 2.519945 1.537361 2.468598 3.879058 10 H 3.880458 3.296502 2.186962 3.446425 4.928897 11 H 3.359023 3.699606 1.118554 2.186202 4.337937 12 H 2.185441 1.118449 3.699503 3.358228 2.463249 13 C 2.838595 2.511367 1.535629 2.447484 3.847042 14 H 3.855765 3.276230 2.179081 3.425605 4.895227 15 H 3.247492 3.267359 2.171501 2.724983 4.107282 16 C 2.448110 1.536037 2.510182 2.837545 3.279644 17 H 3.425988 2.179482 3.274484 3.854570 4.223077 18 H 2.726435 2.171646 3.266896 3.247155 3.281685 19 O 3.549833 3.533362 3.527363 3.547285 4.102413 20 C 3.460250 3.516972 2.544002 2.982068 4.268504 21 O 4.403252 4.661721 3.212617 3.664121 5.160096 22 C 2.976393 2.543498 3.515772 3.455781 3.482884 23 O 3.669831 3.217780 4.663380 4.407810 3.872281 6 7 8 9 10 6 H 0.000000 7 C 3.877074 0.000000 8 H 4.927837 1.121636 0.000000 9 C 3.309313 1.545833 2.215018 0.000000 10 H 4.248450 2.215711 2.360946 1.121766 0.000000 11 H 2.463862 3.502821 4.217920 2.195448 2.532041 12 H 4.337133 2.194616 2.529482 3.501382 4.214835 13 C 3.280205 2.906066 3.312322 2.463460 2.708775 14 H 4.223333 3.295123 3.394011 2.693768 2.452559 15 H 3.282433 3.930092 4.397731 3.444354 3.723237 16 C 3.847445 2.464869 2.711188 2.902381 3.306469 17 H 4.895162 2.695201 2.455444 3.289806 3.385355 18 H 4.109424 3.445192 3.724497 3.927230 4.392364 19 O 4.094178 2.399905 3.116867 2.396869 3.114290 20 C 3.486738 2.408221 3.161238 1.508132 2.148057 21 O 3.861250 3.617769 4.318441 2.502990 2.869403 22 C 4.260218 1.508454 2.149735 2.410267 3.165959 23 O 5.162204 2.500131 2.860837 3.616954 4.315574 11 12 13 14 15 11 H 0.000000 12 H 4.817187 0.000000 13 C 2.203451 3.496032 0.000000 14 H 2.538458 4.196536 1.118962 0.000000 15 H 2.512402 4.175143 1.119511 1.807308 0.000000 16 C 3.494985 2.204140 1.528250 2.188970 2.186643 17 H 4.194719 2.539679 2.188920 2.315963 2.934950 18 H 4.174913 2.512468 2.186275 2.934131 2.308096 19 O 4.063318 4.073304 4.676287 5.068620 5.570966 20 C 2.835065 4.363877 3.843320 4.125805 4.692813 21 O 3.078226 5.547095 4.628474 4.828758 5.347480 22 C 4.362383 2.835260 4.274497 4.726816 5.224186 23 O 5.547698 3.085345 5.311185 5.794100 6.232379 16 17 18 19 20 16 C 0.000000 17 H 1.118992 0.000000 18 H 1.119466 1.807142 0.000000 19 O 4.678362 5.071055 5.574258 0.000000 20 C 4.272804 4.722362 5.224237 1.393812 0.000000 21 O 5.307758 5.791446 6.228657 2.213158 1.218733 22 C 3.844266 4.128618 4.692811 1.404268 2.283251 23 O 4.632329 4.830897 5.353007 2.225781 3.400508 21 22 23 21 O 0.000000 22 C 3.401614 0.000000 23 O 4.416738 1.216728 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 -1.004485 0.674712 1.456825 2 6 0 -1.076562 1.291075 0.089665 3 6 0 -1.075111 -1.290442 0.087815 4 6 0 -1.004478 -0.675153 1.455977 5 1 0 -0.971512 1.322117 2.336796 6 1 0 -0.966611 -1.323637 2.334926 7 6 0 0.108439 0.775256 -0.742511 8 1 0 0.043406 1.184827 -1.784668 9 6 0 0.107185 -0.770572 -0.746085 10 1 0 0.040301 -1.176111 -1.789840 11 1 0 -1.067097 -2.408350 0.124968 12 1 0 -1.070218 2.408835 0.128426 13 6 0 -2.351049 -0.764740 -0.585812 14 1 0 -2.407092 -1.158457 -1.631719 15 1 0 -3.239330 -1.155218 -0.027434 16 6 0 -2.351398 0.763510 -0.585522 17 1 0 -2.407096 1.157505 -1.631376 18 1 0 -3.240613 1.152878 -0.027944 19 8 0 2.210007 -0.006057 0.113356 20 6 0 1.451275 -1.140262 -0.170576 21 8 0 2.003167 -2.207993 0.031107 22 6 0 1.450335 1.142963 -0.159811 23 8 0 2.006945 2.208741 0.026547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3083415 0.8800358 0.6580894 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0874152132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000726 -0.000174 0.002301 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159790443324 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9966 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 -0.002943242 0.007618625 0.000637688 2 6 0.000349423 0.000709707 -0.000823788 3 6 0.000657658 -0.000487449 -0.001001711 4 6 0.002695915 -0.007478145 -0.000176493 5 1 -0.000826938 0.000289452 -0.000235216 6 1 -0.000455449 -0.000727627 -0.000031839 7 6 -0.000667248 -0.001507155 0.003817111 8 1 -0.000101833 -0.000246737 -0.000049442 9 6 -0.000832160 0.001383580 0.002972030 10 1 -0.000175337 -0.000012952 0.000299421 11 1 0.000165817 -0.000246756 -0.000368799 12 1 0.000065503 0.000233656 -0.000217472 13 6 0.000551686 -0.001105109 0.000455224 14 1 0.000416712 -0.000292809 0.000227552 15 1 0.000427195 -0.000320231 0.000159468 16 6 -0.000257038 0.000995850 0.000359354 17 1 0.000102463 0.000477005 0.000179173 18 1 0.000105236 0.000463979 0.000171724 19 8 0.000398236 -0.007792125 0.002274885 20 6 0.002582189 0.002037798 -0.001655335 21 8 -0.003119473 0.003186293 -0.000757093 22 6 0.003168115 0.008233464 -0.004001532 23 8 -0.002307430 -0.005412314 -0.002234909 ------------------------------------------------------------------- Cartesian Forces: Max 0.008233464 RMS 0.002412863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007543936 RMS 0.001129061 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.05D-03 DEPred=-1.74D-03 R= 6.04D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 4.0363D+00 6.9636D-01 Trust test= 6.04D-01 RLast= 2.32D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00412 0.00443 0.00532 0.00702 Eigenvalues --- 0.00813 0.01088 0.01509 0.02110 0.02886 Eigenvalues --- 0.03104 0.03716 0.04308 0.04533 0.04672 Eigenvalues --- 0.04796 0.05023 0.05088 0.05159 0.05579 Eigenvalues --- 0.05624 0.06331 0.07486 0.07922 0.07968 Eigenvalues --- 0.08130 0.08159 0.08854 0.09405 0.10545 Eigenvalues --- 0.12224 0.15296 0.15994 0.16223 0.18571 Eigenvalues --- 0.21407 0.22450 0.23546 0.24749 0.25270 Eigenvalues --- 0.26883 0.27150 0.27522 0.27660 0.28704 Eigenvalues --- 0.29533 0.29818 0.31104 0.31406 0.31461 Eigenvalues --- 0.31554 0.31577 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.32250 0.38716 0.51127 Eigenvalues --- 0.61670 0.91558 1.05029 RFO step: Lambda=-1.45081630D-03 EMin= 2.75817820D-03 Quartic linear search produced a step of -0.26444. Iteration 1 RMS(Cart)= 0.02699747 RMS(Int)= 0.00287983 Iteration 2 RMS(Cart)= 0.00221394 RMS(Int)= 0.00150677 Iteration 3 RMS(Cart)= 0.00001339 RMS(Int)= 0.00150667 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00150667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83725 0.00127 0.00211 -0.00614 -0.00409 2.83316 R2 2.55087 -0.00754 -0.01319 0.02862 0.01539 2.56626 R3 2.06540 0.00020 -0.00018 0.00138 0.00121 2.06661 R4 2.90478 -0.00084 0.00002 -0.00373 -0.00350 2.90128 R5 2.11356 -0.00020 -0.00033 -0.00002 -0.00035 2.11321 R6 2.90269 0.00069 0.00288 -0.00650 -0.00360 2.89909 R7 2.83801 0.00101 0.00183 -0.00645 -0.00459 2.83342 R8 2.90519 -0.00122 -0.00050 -0.00305 -0.00360 2.90160 R9 2.11376 -0.00029 -0.00031 -0.00027 -0.00058 2.11318 R10 2.90192 0.00098 0.00307 -0.00552 -0.00262 2.89930 R11 2.06536 0.00023 -0.00025 0.00173 0.00148 2.06684 R12 2.11959 -0.00009 0.00010 -0.00063 -0.00053 2.11905 R13 2.92120 0.00101 -0.00133 0.00905 0.00787 2.92907 R14 2.85056 0.00281 0.00229 -0.00008 0.00359 2.85415 R15 2.11983 -0.00016 -0.00009 -0.00041 -0.00050 2.11933 R16 2.84996 0.00266 0.00480 -0.00583 -0.00247 2.84749 R17 2.11453 0.00011 0.00003 -0.00010 -0.00007 2.11447 R18 2.11557 -0.00013 -0.00029 0.00025 -0.00004 2.11553 R19 2.88797 -0.00232 -0.00175 0.00085 -0.00111 2.88687 R20 2.11459 0.00008 -0.00004 0.00003 -0.00001 2.11458 R21 2.11548 -0.00010 -0.00021 0.00013 -0.00008 2.11540 R22 2.63392 0.00385 0.00204 0.00111 0.00240 2.63632 R23 2.65368 -0.00392 0.00812 -0.04130 -0.03227 2.62142 R24 2.30307 0.00429 0.00071 0.00077 0.00148 2.30455 R25 2.29928 0.00558 0.00102 0.00394 0.00496 2.30424 A1 1.99320 0.00065 0.00082 -0.00077 -0.00005 1.99315 A2 2.08451 0.00054 0.00276 -0.00268 0.00016 2.08467 A3 2.20538 -0.00119 -0.00382 0.00372 -0.00002 2.20536 A4 1.89463 -0.00007 0.00299 -0.00238 0.00065 1.89528 A5 1.95891 0.00043 0.00002 0.00162 0.00169 1.96060 A6 1.87455 -0.00028 -0.00086 -0.00146 -0.00236 1.87219 A7 1.92810 -0.00049 -0.00395 0.00626 0.00218 1.93028 A8 1.86147 0.00058 -0.00032 -0.00267 -0.00279 1.85867 A9 1.94248 -0.00016 0.00223 -0.00183 0.00030 1.94279 A10 1.89594 -0.00001 0.00246 -0.00391 -0.00151 1.89443 A11 1.95937 0.00034 -0.00013 0.00058 0.00046 1.95983 A12 1.87387 -0.00027 -0.00029 -0.00316 -0.00340 1.87046 A13 1.92887 -0.00056 -0.00430 0.00592 0.00159 1.93046 A14 1.86010 0.00053 0.00013 0.00054 0.00076 1.86086 A15 1.94192 -0.00002 0.00228 -0.00032 0.00190 1.94382 A16 1.99355 0.00068 0.00053 -0.00037 0.00018 1.99373 A17 2.20537 -0.00119 -0.00367 0.00325 -0.00035 2.20502 A18 2.08424 0.00051 0.00281 -0.00269 0.00019 2.08443 A19 1.91323 0.00000 -0.00027 -0.00220 -0.00229 1.91094 A20 1.91367 -0.00072 -0.00105 0.00313 0.00177 1.91544 A21 1.97671 0.00067 0.00082 0.00240 0.00228 1.97899 A22 1.94224 0.00057 0.00058 0.00299 0.00337 1.94561 A23 1.89809 -0.00043 -0.00006 -0.00414 -0.00431 1.89379 A24 1.81871 -0.00006 0.00002 -0.00205 -0.00061 1.81809 A25 1.91508 -0.00055 -0.00136 0.00192 0.00068 1.91577 A26 1.91410 -0.00009 -0.00064 -0.00019 -0.00087 1.91323 A27 1.97742 0.00039 -0.00024 -0.00144 -0.00173 1.97569 A28 1.94305 0.00043 0.00016 0.00299 0.00333 1.94638 A29 1.81680 -0.00015 0.00234 -0.00760 -0.00544 1.81135 A30 1.89609 -0.00002 -0.00012 0.00417 0.00401 1.90010 A31 1.90836 0.00037 0.00165 -0.00198 -0.00028 1.90808 A32 1.89766 0.00043 0.00073 0.00121 0.00198 1.89964 A33 1.92031 -0.00026 -0.00140 0.00456 0.00305 1.92337 A34 1.87941 -0.00004 0.00050 -0.00133 -0.00085 1.87856 A35 1.93053 0.00002 0.00002 -0.00348 -0.00345 1.92708 A36 1.92679 -0.00050 -0.00143 0.00092 -0.00047 1.92632 A37 1.92128 -0.00026 -0.00165 0.00417 0.00261 1.92389 A38 1.90839 0.00034 0.00160 -0.00271 -0.00115 1.90724 A39 1.89743 0.00040 0.00092 0.00142 0.00231 1.89974 A40 1.93043 0.00004 -0.00001 -0.00379 -0.00384 1.92659 A41 1.92633 -0.00048 -0.00134 0.00198 0.00061 1.92694 A42 1.87918 -0.00003 0.00057 -0.00115 -0.00056 1.87862 A43 1.90893 0.00120 -0.00087 0.00894 0.01054 1.91947 A44 1.94272 -0.00144 -0.00106 0.00047 -0.00341 1.93931 A45 2.32060 0.00015 -0.00105 0.00494 0.00178 2.32238 A46 2.01828 0.00136 0.00252 0.00068 0.00113 2.01941 A47 1.93577 0.00052 0.00003 0.00600 -0.00032 1.93545 A48 2.31807 0.00148 0.00129 0.01172 0.00103 2.31910 A49 2.02578 -0.00183 -0.00037 0.00148 -0.01071 2.01507 D1 -1.00115 -0.00033 0.00217 -0.00259 -0.00062 -1.00177 D2 -3.13740 0.00005 0.00508 -0.00991 -0.00495 3.14084 D3 1.00532 0.00016 0.00286 -0.00764 -0.00478 1.00054 D4 2.15448 -0.00041 0.01040 -0.02179 -0.01159 2.14288 D5 0.01823 -0.00003 0.01330 -0.02912 -0.01592 0.00231 D6 -2.12224 0.00009 0.01108 -0.02685 -0.01575 -2.13798 D7 0.00106 -0.00004 -0.00114 0.00677 0.00556 0.00662 D8 -3.13197 0.00000 0.01114 -0.01951 -0.00825 -3.14023 D9 3.12747 0.00006 -0.00982 0.02747 0.01743 -3.13829 D10 -0.00556 0.00010 0.00246 0.00119 0.00361 -0.00195 D11 3.09245 -0.00019 -0.00306 -0.00092 -0.00401 3.08844 D12 0.95549 -0.00043 -0.00293 -0.00525 -0.00787 0.94762 D13 -1.06758 -0.00028 -0.00277 -0.00619 -0.00964 -1.07722 D14 -1.03588 -0.00002 -0.00363 0.00358 -0.00004 -1.03593 D15 3.11034 -0.00025 -0.00350 -0.00075 -0.00390 3.10644 D16 1.08727 -0.00011 -0.00334 -0.00169 -0.00568 1.08159 D17 1.07747 -0.00013 -0.00337 0.00331 -0.00015 1.07732 D18 -1.05950 -0.00037 -0.00324 -0.00102 -0.00400 -1.06350 D19 -3.08256 -0.00023 -0.00308 -0.00196 -0.00578 -3.08835 D20 -0.96127 0.00049 -0.00075 -0.00102 -0.00184 -0.96311 D21 -3.08532 0.00039 -0.00071 0.00278 0.00200 -3.08332 D22 1.15071 0.00000 -0.00283 0.00487 0.00200 1.15271 D23 1.06717 0.00057 0.00213 -0.00580 -0.00362 1.06355 D24 -1.05688 0.00046 0.00217 -0.00200 0.00022 -1.05665 D25 -3.10403 0.00007 0.00004 0.00009 0.00022 -3.10381 D26 -3.11186 0.00024 -0.00160 -0.00090 -0.00255 -3.11441 D27 1.04728 0.00013 -0.00156 0.00289 0.00129 1.04857 D28 -0.99987 -0.00025 -0.00369 0.00499 0.00129 -0.99859 D29 0.99732 0.00045 0.00024 -0.00357 -0.00326 0.99405 D30 -2.15219 0.00040 -0.01133 0.02075 0.00951 -2.14268 D31 3.13575 -0.00003 -0.00357 0.00158 -0.00200 3.13376 D32 -0.01376 -0.00008 -0.01514 0.02591 0.01078 -0.00298 D33 -1.00786 -0.00003 -0.00100 -0.00061 -0.00165 -1.00951 D34 2.12582 -0.00007 -0.01257 0.02371 0.01112 2.13694 D35 -0.94889 0.00034 0.00085 -0.00761 -0.00663 -0.95552 D36 -3.08836 0.00022 0.00195 -0.01246 -0.01066 -3.09901 D37 1.07314 0.00004 0.00273 -0.01670 -0.01401 1.05914 D38 -3.10569 0.00028 0.00218 -0.00958 -0.00723 -3.11292 D39 1.03803 0.00016 0.00327 -0.01443 -0.01126 1.02677 D40 -1.08366 -0.00002 0.00406 -0.01867 -0.01461 -1.09827 D41 1.06523 0.00030 0.00180 -0.01291 -0.01093 1.05430 D42 -1.07423 0.00017 0.00289 -0.01777 -0.01496 -1.08919 D43 3.08726 -0.00001 0.00368 -0.02201 -0.01831 3.06896 D44 3.08656 -0.00036 0.00047 -0.00478 -0.00431 3.08225 D45 -1.14908 0.00004 0.00243 -0.00680 -0.00436 -1.15343 D46 0.96302 -0.00046 0.00028 -0.00210 -0.00180 0.96123 D47 1.05762 -0.00048 -0.00230 0.00100 -0.00130 1.05632 D48 3.10517 -0.00008 -0.00034 -0.00101 -0.00134 3.10383 D49 -1.06592 -0.00059 -0.00249 0.00369 0.00122 -1.06470 D50 -1.04628 -0.00013 0.00155 -0.00637 -0.00482 -1.05110 D51 1.00127 0.00027 0.00351 -0.00838 -0.00487 0.99640 D52 3.11337 -0.00023 0.00136 -0.00368 -0.00231 3.11106 D53 -0.00374 -0.00001 0.00096 0.00973 0.01051 0.00677 D54 2.11846 -0.00021 -0.00066 0.01277 0.01209 2.13055 D55 -2.12518 -0.00011 0.00061 0.01481 0.01531 -2.10987 D56 -2.12335 0.00011 0.00163 0.00842 0.00998 -2.11337 D57 -0.00115 -0.00009 0.00000 0.01145 0.01155 0.01040 D58 2.03839 0.00001 0.00127 0.01350 0.01478 2.05317 D59 2.11724 0.00037 0.00140 0.01301 0.01376 2.13101 D60 -2.04375 0.00018 -0.00022 0.01604 0.01534 -2.02840 D61 -0.00420 0.00028 0.00105 0.01809 0.01857 0.01437 D62 2.11641 -0.00133 -0.00856 -0.06423 -0.07227 2.04414 D63 -1.12176 0.00095 0.01757 0.19575 0.21339 -0.90837 D64 -2.03516 -0.00119 -0.00840 -0.06842 -0.07677 -2.11192 D65 1.00986 0.00109 0.01774 0.19157 0.20889 1.21876 D66 0.03781 -0.00077 -0.00774 -0.06800 -0.07522 -0.03741 D67 3.08283 0.00151 0.01839 0.19199 0.21043 -2.98992 D68 -2.11032 0.00097 0.00627 0.04096 0.04664 -2.06368 D69 1.09595 -0.00043 -0.00879 -0.08335 -0.09229 1.00367 D70 -0.03085 0.00042 0.00597 0.03771 0.04314 0.01229 D71 -3.10776 -0.00098 -0.00909 -0.08661 -0.09579 3.07963 D72 2.04111 0.00083 0.00734 0.03916 0.04601 2.08712 D73 -1.03580 -0.00057 -0.00772 -0.08515 -0.09291 -1.12872 D74 -0.00111 0.00001 0.00023 0.00313 0.00338 0.00226 D75 2.10977 0.00029 0.00113 0.00001 0.00115 2.11092 D76 -2.09568 -0.00003 0.00099 -0.00256 -0.00158 -2.09726 D77 -2.11138 -0.00030 -0.00093 0.00487 0.00397 -2.10742 D78 -0.00050 -0.00002 -0.00002 0.00175 0.00174 0.00124 D79 2.07723 -0.00034 -0.00017 -0.00082 -0.00098 2.07625 D80 2.09342 0.00005 -0.00065 0.00814 0.00750 2.10092 D81 -2.07888 0.00033 0.00026 0.00502 0.00527 -2.07361 D82 -0.00115 0.00002 0.00011 0.00245 0.00255 0.00140 D83 0.05622 -0.00088 -0.01118 -0.08215 -0.09322 -0.03700 D84 -3.13786 0.00023 0.00103 0.01891 0.01945 -3.11841 D85 -0.05900 0.00103 0.01187 0.09455 0.10602 0.04702 D86 -3.12177 -0.00101 -0.00946 -0.11823 -0.12596 3.03546 Item Value Threshold Converged? Maximum Force 0.007544 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.182283 0.001800 NO RMS Displacement 0.027947 0.001200 NO Predicted change in Energy=-1.024601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048928 -0.919640 0.179705 2 6 0 2.541332 -1.032699 0.092091 3 6 0 1.660878 1.400822 0.111004 4 6 0 0.587327 0.357423 0.194362 5 1 0 0.442857 -1.828667 0.227776 6 1 0 -0.459811 0.667405 0.254733 7 6 0 3.014370 -0.300078 -1.171483 8 1 0 4.134219 -0.327505 -1.222713 9 6 0 2.482198 1.155674 -1.162954 10 1 0 3.319135 1.899981 -1.220489 11 1 0 1.244928 2.438810 0.117470 12 1 0 2.887129 -2.096115 0.082965 13 6 0 2.608817 1.170942 1.295262 14 1 0 3.460923 1.893476 1.233153 15 1 0 2.056258 1.379165 2.246358 16 6 0 3.126934 -0.266141 1.284997 17 1 0 4.243915 -0.277314 1.218929 18 1 0 2.837785 -0.792044 2.229945 19 8 0 1.662590 0.031504 -3.111223 20 6 0 1.662520 1.245648 -2.424127 21 8 0 0.969177 2.125816 -2.905584 22 6 0 2.461530 -0.888346 -2.447990 23 8 0 2.442043 -2.020966 -2.899222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499243 0.000000 3 C 2.400780 2.587968 0.000000 4 C 1.358006 2.400216 1.499380 0.000000 5 H 1.093602 2.248461 3.453522 2.191114 0.000000 6 H 2.191035 3.453066 2.248529 1.093724 2.654414 7 C 2.464250 1.535290 2.523841 2.861534 3.302603 8 H 3.440409 2.182497 3.298989 3.880421 4.240702 9 C 2.857258 2.523412 1.535458 2.463746 3.872897 10 H 3.881320 3.305821 2.184456 3.441520 4.926790 11 H 3.364740 3.705764 1.118247 2.184153 4.343599 12 H 2.184590 1.118263 3.705812 3.364721 2.463120 13 C 2.836944 2.511614 1.534242 2.441355 3.850788 14 H 3.852414 3.272639 2.177634 3.419956 4.896311 15 H 3.251195 3.270053 2.171757 2.722572 4.119214 16 C 2.442711 1.534134 2.511243 2.833358 3.280773 17 H 3.420601 2.176961 3.273486 3.850099 4.223402 18 H 2.723926 2.171686 3.268590 3.244909 3.289218 19 O 3.480153 3.487970 3.501111 3.491319 4.012094 20 C 3.441643 3.506355 2.539876 2.966726 4.239290 21 O 4.335916 4.629681 3.178659 3.589246 5.072760 22 C 2.983489 2.545431 3.525589 3.470822 3.481231 23 O 3.554361 3.151901 4.623885 4.320529 3.716428 6 7 8 9 10 6 H 0.000000 7 C 3.878150 0.000000 8 H 4.927251 1.121355 0.000000 9 C 3.302069 1.549998 2.220937 0.000000 10 H 4.239806 2.221609 2.371932 1.121502 0.000000 11 H 2.462287 3.506257 4.218601 2.194712 2.526421 12 H 4.343795 2.194443 2.527451 3.505768 4.225448 13 C 3.279135 2.900552 3.303391 2.461522 2.713863 14 H 4.222880 3.285326 3.378959 2.691390 2.457744 15 H 3.286910 3.926763 4.389202 3.443077 3.726276 16 C 3.846777 2.459292 2.703146 2.903395 3.317602 17 H 4.893588 2.688191 2.444620 3.290967 3.398027 18 H 4.111642 3.441355 3.717174 3.928334 4.402748 19 O 4.029716 2.387435 3.131183 2.394007 3.132128 20 C 3.466257 2.405386 3.166623 1.506826 2.149714 21 O 3.762522 3.615921 4.343770 2.503432 2.900492 22 C 4.273090 1.510351 2.147961 2.414490 3.164966 23 O 5.059202 2.504814 2.922661 3.620398 4.354453 11 12 13 14 15 11 H 0.000000 12 H 4.823232 0.000000 13 C 2.203378 3.495824 0.000000 14 H 2.540231 4.191540 1.118927 0.000000 15 H 2.512622 4.177103 1.119491 1.806705 0.000000 16 C 3.495973 2.202543 1.527664 2.185905 2.185770 17 H 4.193383 2.537582 2.185593 2.307727 2.930080 18 H 4.175903 2.512481 2.186178 2.931537 2.307640 19 O 4.048954 4.028535 4.648739 5.057128 5.538487 20 C 2.838615 4.353453 3.838608 4.126697 4.688953 21 O 3.051698 5.516762 4.609480 4.836520 5.318058 22 C 4.373977 2.836472 4.274844 4.721031 5.229030 23 O 5.515716 3.016154 5.273498 5.782516 6.179540 16 17 18 19 20 16 C 0.000000 17 H 1.118989 0.000000 18 H 1.119423 1.806738 0.000000 19 O 4.643236 5.050626 5.530587 0.000000 20 C 4.264694 4.717507 5.214770 1.395080 0.000000 21 O 5.285673 5.788830 6.195100 2.215683 1.219517 22 C 3.842538 4.122688 4.694031 1.387193 2.278797 23 O 4.588701 4.821435 5.289160 2.205703 3.391776 21 22 23 21 O 0.000000 22 C 3.394360 0.000000 23 O 4.400589 1.219352 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 -0.949544 0.682464 1.449406 2 6 0 -1.058602 1.292308 0.084150 3 6 0 -1.065232 -1.295633 0.093865 4 6 0 -0.957767 -0.675506 1.454760 5 1 0 -0.875894 1.333803 2.324791 6 1 0 -0.890233 -1.320551 2.335435 7 6 0 0.096636 0.767367 -0.780128 8 1 0 -0.002073 1.170863 -1.821707 9 6 0 0.096163 -0.782595 -0.769607 10 1 0 0.008028 -1.200998 -1.806399 11 1 0 -1.061041 -2.413099 0.135431 12 1 0 -1.049613 2.410080 0.116078 13 6 0 -2.355044 -0.764717 -0.545208 14 1 0 -2.439740 -1.157489 -1.589505 15 1 0 -3.231358 -1.151033 0.034528 16 6 0 -2.351778 0.762938 -0.549118 17 1 0 -2.436123 1.150228 -1.595555 18 1 0 -3.225359 1.156594 0.029673 19 8 0 2.184210 0.007787 0.094468 20 6 0 1.450978 -1.138235 -0.214160 21 8 0 1.982395 -2.198547 0.069667 22 6 0 1.460376 1.140279 -0.248798 23 8 0 1.959182 2.201957 0.084146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3097662 0.8933487 0.6665697 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0748210437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001308 -0.005085 -0.000575 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157830076322 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9967 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 -0.008380197 0.016721779 0.000447750 2 6 -0.000691882 0.000656419 -0.001159595 3 6 0.000197944 -0.001213916 -0.000189407 4 6 0.003869467 -0.018193542 -0.001142621 5 1 -0.000748842 0.001115927 0.000182220 6 1 0.000231663 -0.001364325 0.000260417 7 6 0.008871884 0.002027174 -0.001883505 8 1 0.000273440 0.000899535 0.000987789 9 6 0.004945722 0.000431590 -0.000070337 10 1 0.000277908 -0.000491039 0.000531108 11 1 0.000166608 0.000044367 -0.000397170 12 1 0.000022597 -0.000010596 -0.000462663 13 6 0.001702765 -0.000307273 0.001444176 14 1 0.000488964 0.000020963 0.000272392 15 1 0.000209810 -0.000282505 0.000090592 16 6 0.001168030 0.001419748 0.001542062 17 1 0.000409505 0.000282272 0.000357208 18 1 -0.000062667 0.000375739 0.000121552 19 8 0.000068653 0.006784710 -0.012885125 20 6 -0.009107753 0.001163486 0.004091811 21 8 0.001729381 0.002309212 -0.002483643 22 6 -0.012980824 -0.009620946 0.015463809 23 8 0.007337823 -0.002768777 -0.005118820 ------------------------------------------------------------------- Cartesian Forces: Max 0.018193542 RMS 0.005030576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016770440 RMS 0.002109740 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 1.96D-03 DEPred=-1.02D-03 R=-1.91D+00 Trust test=-1.91D+00 RLast= 4.75D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76386. Iteration 1 RMS(Cart)= 0.02157441 RMS(Int)= 0.00126133 Iteration 2 RMS(Cart)= 0.00106263 RMS(Int)= 0.00027900 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00027900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83316 0.00366 0.00313 0.00000 0.00314 2.83630 R2 2.56626 -0.01677 -0.01175 0.00000 -0.01174 2.55452 R3 2.06661 -0.00050 -0.00092 0.00000 -0.00092 2.06569 R4 2.90128 -0.00018 0.00268 0.00000 0.00263 2.90391 R5 2.11321 0.00002 0.00027 0.00000 0.00027 2.11348 R6 2.89909 0.00203 0.00275 0.00000 0.00274 2.90184 R7 2.83342 0.00368 0.00351 0.00000 0.00350 2.83692 R8 2.90160 0.00041 0.00275 0.00000 0.00276 2.90435 R9 2.11318 -0.00002 0.00044 0.00000 0.00044 2.11362 R10 2.89930 0.00198 0.00200 0.00000 0.00203 2.90133 R11 2.06684 -0.00059 -0.00113 0.00000 -0.00113 2.06571 R12 2.11905 0.00021 0.00041 0.00000 0.00041 2.11946 R13 2.92907 -0.00099 -0.00601 0.00000 -0.00605 2.92303 R14 2.85415 0.00277 -0.00274 0.00000 -0.00300 2.85116 R15 2.11933 -0.00015 0.00038 0.00000 0.00038 2.11971 R16 2.84749 0.00526 0.00188 0.00000 0.00215 2.84964 R17 2.11447 0.00037 0.00005 0.00000 0.00005 2.11452 R18 2.11553 -0.00008 0.00003 0.00000 0.00003 2.11556 R19 2.88687 -0.00311 0.00085 0.00000 0.00089 2.88775 R20 2.11458 0.00038 0.00000 0.00000 0.00000 2.11459 R21 2.11540 -0.00006 0.00006 0.00000 0.00006 2.11546 R22 2.63632 0.00373 -0.00183 0.00000 -0.00169 2.63463 R23 2.62142 0.01095 0.02465 0.00000 0.02448 2.64589 R24 2.30455 0.00166 -0.00113 0.00000 -0.00113 2.30342 R25 2.30424 0.00435 -0.00379 0.00000 -0.00379 2.30045 A1 1.99315 0.00138 0.00004 0.00000 0.00005 1.99320 A2 2.08467 0.00060 -0.00012 0.00000 -0.00013 2.08454 A3 2.20536 -0.00198 0.00002 0.00000 0.00001 2.20538 A4 1.89528 -0.00066 -0.00049 0.00000 -0.00050 1.89477 A5 1.96060 0.00090 -0.00129 0.00000 -0.00130 1.95930 A6 1.87219 -0.00008 0.00180 0.00000 0.00181 1.87400 A7 1.93028 -0.00069 -0.00166 0.00000 -0.00164 1.92864 A8 1.85867 0.00138 0.00213 0.00000 0.00210 1.86077 A9 1.94279 -0.00080 -0.00023 0.00000 -0.00021 1.94257 A10 1.89443 -0.00061 0.00115 0.00000 0.00116 1.89559 A11 1.95983 0.00098 -0.00035 0.00000 -0.00035 1.95948 A12 1.87046 -0.00009 0.00260 0.00000 0.00259 1.87305 A13 1.93046 -0.00092 -0.00122 0.00000 -0.00122 1.92925 A14 1.86086 0.00161 -0.00058 0.00000 -0.00060 1.86026 A15 1.94382 -0.00092 -0.00145 0.00000 -0.00144 1.94238 A16 1.99373 0.00128 -0.00014 0.00000 -0.00013 1.99359 A17 2.20502 -0.00193 0.00026 0.00000 0.00027 2.20529 A18 2.08443 0.00065 -0.00014 0.00000 -0.00014 2.08429 A19 1.91094 0.00071 0.00175 0.00000 0.00172 1.91266 A20 1.91544 -0.00065 -0.00135 0.00000 -0.00128 1.91416 A21 1.97899 -0.00109 -0.00174 0.00000 -0.00159 1.97741 A22 1.94561 -0.00021 -0.00258 0.00000 -0.00255 1.94306 A23 1.89379 0.00047 0.00329 0.00000 0.00332 1.89711 A24 1.81809 0.00075 0.00047 0.00000 0.00021 1.81830 A25 1.91577 -0.00155 -0.00052 0.00000 -0.00055 1.91521 A26 1.91323 0.00092 0.00066 0.00000 0.00067 1.91390 A27 1.97569 -0.00033 0.00132 0.00000 0.00135 1.97704 A28 1.94638 -0.00008 -0.00254 0.00000 -0.00257 1.94381 A29 1.81135 0.00187 0.00416 0.00000 0.00419 1.81554 A30 1.90010 -0.00082 -0.00306 0.00000 -0.00307 1.89703 A31 1.90808 0.00052 0.00021 0.00000 0.00020 1.90828 A32 1.89964 0.00044 -0.00151 0.00000 -0.00151 1.89812 A33 1.92337 -0.00084 -0.00233 0.00000 -0.00231 1.92105 A34 1.87856 -0.00014 0.00065 0.00000 0.00065 1.87922 A35 1.92708 0.00053 0.00263 0.00000 0.00263 1.92971 A36 1.92632 -0.00047 0.00036 0.00000 0.00035 1.92667 A37 1.92389 -0.00106 -0.00200 0.00000 -0.00201 1.92188 A38 1.90724 0.00065 0.00088 0.00000 0.00088 1.90812 A39 1.89974 0.00049 -0.00177 0.00000 -0.00176 1.89798 A40 1.92659 0.00056 0.00293 0.00000 0.00294 1.92953 A41 1.92694 -0.00041 -0.00047 0.00000 -0.00046 1.92648 A42 1.87862 -0.00019 0.00043 0.00000 0.00042 1.87904 A43 1.91947 -0.00255 -0.00805 0.00000 -0.00852 1.91095 A44 1.93931 0.00005 0.00261 0.00000 0.00315 1.94245 A45 2.32238 0.00032 -0.00136 0.00000 -0.00097 2.32141 A46 2.01941 -0.00020 -0.00086 0.00000 -0.00047 2.01894 A47 1.93545 0.00006 0.00025 0.00000 0.00143 1.93689 A48 2.31910 -0.00009 -0.00079 0.00000 0.00141 2.32051 A49 2.01507 0.00098 0.00818 0.00000 0.01039 2.02546 D1 -1.00177 -0.00075 0.00048 0.00000 0.00052 -1.00126 D2 3.14084 0.00000 0.00378 0.00000 0.00380 -3.13855 D3 1.00054 0.00049 0.00365 0.00000 0.00365 1.00419 D4 2.14288 -0.00059 0.00886 0.00000 0.00889 2.15177 D5 0.00231 0.00015 0.01216 0.00000 0.01217 0.01448 D6 -2.13798 0.00064 0.01203 0.00000 0.01202 -2.12596 D7 0.00662 -0.00008 -0.00425 0.00000 -0.00424 0.00238 D8 -3.14023 0.00033 0.00631 0.00000 0.00631 -3.13392 D9 -3.13829 -0.00023 -0.01331 0.00000 -0.01329 3.13161 D10 -0.00195 0.00017 -0.00276 0.00000 -0.00275 -0.00469 D11 3.08844 -0.00099 0.00306 0.00000 0.00306 3.09150 D12 0.94762 -0.00077 0.00601 0.00000 0.00595 0.95357 D13 -1.07722 -0.00062 0.00737 0.00000 0.00749 -1.06973 D14 -1.03593 -0.00076 0.00003 0.00000 0.00003 -1.03590 D15 3.10644 -0.00054 0.00298 0.00000 0.00291 3.10936 D16 1.08159 -0.00039 0.00434 0.00000 0.00446 1.08605 D17 1.07732 -0.00128 0.00011 0.00000 0.00013 1.07744 D18 -1.06350 -0.00105 0.00306 0.00000 0.00301 -1.06049 D19 -3.08835 -0.00090 0.00442 0.00000 0.00455 -3.08379 D20 -0.96311 0.00100 0.00141 0.00000 0.00142 -0.96169 D21 -3.08332 0.00056 -0.00153 0.00000 -0.00152 -3.08483 D22 1.15271 0.00014 -0.00153 0.00000 -0.00152 1.15119 D23 1.06355 0.00088 0.00276 0.00000 0.00275 1.06630 D24 -1.05665 0.00044 -0.00017 0.00000 -0.00018 -1.05684 D25 -3.10381 0.00002 -0.00017 0.00000 -0.00019 -3.10400 D26 -3.11441 0.00044 0.00195 0.00000 0.00195 -3.11245 D27 1.04857 0.00000 -0.00099 0.00000 -0.00098 1.04759 D28 -0.99859 -0.00042 -0.00098 0.00000 -0.00098 -0.99957 D29 0.99405 0.00121 0.00249 0.00000 0.00248 0.99653 D30 -2.14268 0.00085 -0.00727 0.00000 -0.00727 -2.14995 D31 3.13376 0.00027 0.00152 0.00000 0.00152 3.13528 D32 -0.00298 -0.00009 -0.00823 0.00000 -0.00823 -0.01121 D33 -1.00951 -0.00032 0.00126 0.00000 0.00127 -1.00824 D34 2.13694 -0.00068 -0.00850 0.00000 -0.00848 2.12846 D35 -0.95552 0.00025 0.00506 0.00000 0.00504 -0.95048 D36 -3.09901 0.00076 0.00814 0.00000 0.00817 -3.09084 D37 1.05914 0.00138 0.01070 0.00000 0.01071 1.06985 D38 -3.11292 0.00003 0.00552 0.00000 0.00549 -3.10743 D39 1.02677 0.00054 0.00860 0.00000 0.00862 1.03539 D40 -1.09827 0.00116 0.01116 0.00000 0.01116 -1.08710 D41 1.05430 0.00067 0.00835 0.00000 0.00831 1.06261 D42 -1.08919 0.00118 0.01143 0.00000 0.01144 -1.07775 D43 3.06896 0.00180 0.01398 0.00000 0.01398 3.08294 D44 3.08225 -0.00053 0.00329 0.00000 0.00329 3.08554 D45 -1.15343 -0.00015 0.00333 0.00000 0.00332 -1.15011 D46 0.96123 -0.00098 0.00137 0.00000 0.00137 0.96259 D47 1.05632 -0.00057 0.00099 0.00000 0.00099 1.05731 D48 3.10383 -0.00020 0.00103 0.00000 0.00102 3.10485 D49 -1.06470 -0.00103 -0.00093 0.00000 -0.00093 -1.06563 D50 -1.05110 0.00006 0.00368 0.00000 0.00368 -1.04742 D51 0.99640 0.00043 0.00372 0.00000 0.00372 1.00012 D52 3.11106 -0.00040 0.00176 0.00000 0.00176 3.11282 D53 0.00677 0.00023 -0.00803 0.00000 -0.00800 -0.00122 D54 2.13055 0.00028 -0.00923 0.00000 -0.00923 2.12132 D55 -2.10987 0.00034 -0.01170 0.00000 -0.01170 -2.12157 D56 -2.11337 -0.00008 -0.00762 0.00000 -0.00761 -2.12099 D57 0.01040 -0.00003 -0.00883 0.00000 -0.00885 0.00155 D58 2.05317 0.00003 -0.01129 0.00000 -0.01131 2.04186 D59 2.13101 -0.00095 -0.01051 0.00000 -0.01041 2.12060 D60 -2.02840 -0.00090 -0.01172 0.00000 -0.01165 -2.04005 D61 0.01437 -0.00085 -0.01418 0.00000 -0.01411 0.00025 D62 2.04414 0.00201 0.05520 0.00000 0.05516 2.09930 D63 -0.90837 -0.00471 -0.16300 0.00000 -0.16311 -1.07148 D64 -2.11192 0.00252 0.05864 0.00000 0.05869 -2.05323 D65 1.21876 -0.00420 -0.15956 0.00000 -0.15959 1.05917 D66 -0.03741 0.00289 0.05746 0.00000 0.05742 0.02000 D67 -2.98992 -0.00383 -0.16074 0.00000 -0.16086 3.13240 D68 -2.06368 -0.00046 -0.03563 0.00000 -0.03553 -2.09921 D69 1.00367 0.00257 0.07050 0.00000 0.07053 1.07420 D70 0.01229 -0.00133 -0.03295 0.00000 -0.03286 -0.02057 D71 3.07963 0.00170 0.07317 0.00000 0.07320 -3.13035 D72 2.08712 -0.00082 -0.03515 0.00000 -0.03508 2.05205 D73 -1.12872 0.00221 0.07097 0.00000 0.07099 -1.05773 D74 0.00226 -0.00003 -0.00258 0.00000 -0.00258 -0.00032 D75 2.11092 0.00045 -0.00088 0.00000 -0.00088 2.11004 D76 -2.09726 0.00031 0.00120 0.00000 0.00120 -2.09606 D77 -2.10742 -0.00048 -0.00303 0.00000 -0.00304 -2.11045 D78 0.00124 0.00001 -0.00133 0.00000 -0.00134 -0.00010 D79 2.07625 -0.00013 0.00075 0.00000 0.00075 2.07700 D80 2.10092 -0.00033 -0.00573 0.00000 -0.00573 2.09519 D81 -2.07361 0.00015 -0.00403 0.00000 -0.00403 -2.07764 D82 0.00140 0.00001 -0.00194 0.00000 -0.00194 -0.00054 D83 -0.03700 0.00335 0.07121 0.00000 0.07123 0.03423 D84 -3.11841 0.00088 -0.01486 0.00000 -0.01477 -3.13318 D85 0.04702 -0.00395 -0.08098 0.00000 -0.08097 -0.03396 D86 3.03546 0.00139 0.09621 0.00000 0.09596 3.13142 Item Value Threshold Converged? Maximum Force 0.016770 0.000450 NO RMS Force 0.002110 0.000300 NO Maximum Displacement 0.139725 0.001800 NO RMS Displacement 0.021401 0.001200 NO Predicted change in Energy=-2.276997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040483 -0.920702 0.199032 2 6 0 2.533889 -1.034137 0.101130 3 6 0 1.655055 1.394799 0.114538 4 6 0 0.580650 0.350448 0.207754 5 1 0 0.435988 -1.828988 0.266108 6 1 0 -0.465077 0.660754 0.279081 7 6 0 2.997130 -0.309141 -1.172127 8 1 0 4.116550 -0.338167 -1.235176 9 6 0 2.471659 1.145641 -1.163426 10 1 0 3.313363 1.884657 -1.223488 11 1 0 1.238596 2.432851 0.117941 12 1 0 2.878343 -2.098149 0.093374 13 6 0 2.610946 1.173769 1.295479 14 1 0 3.459852 1.899419 1.225847 15 1 0 2.061244 1.384204 2.247759 16 6 0 3.131011 -0.263122 1.287301 17 1 0 4.247478 -0.276423 1.213355 18 1 0 2.847198 -0.785828 2.235673 19 8 0 1.674413 0.048719 -3.139754 20 6 0 1.650392 1.245041 -2.424217 21 8 0 1.014861 2.152166 -2.933123 22 6 0 2.425976 -0.900887 -2.437036 23 8 0 2.515983 -1.999774 -2.953061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500904 0.000000 3 C 2.397161 2.583072 0.000000 4 C 1.351793 2.396578 1.501234 0.000000 5 H 1.093114 2.249487 3.449914 2.185011 0.000000 6 H 2.184976 3.449365 2.249635 1.093125 2.647811 7 C 2.466282 1.536683 2.521921 2.859808 3.307250 8 H 3.443615 2.185155 3.299069 3.880570 4.245343 9 C 2.859077 2.520794 1.536917 2.467464 3.877620 10 H 3.880668 3.298720 2.186380 3.445282 4.928422 11 H 3.360378 3.701090 1.118481 2.185717 4.339286 12 H 2.185240 1.118405 3.701023 3.359777 2.463205 13 C 2.838197 2.511426 1.535318 2.446039 3.847934 14 H 3.854968 3.275385 2.178747 3.424270 4.895495 15 H 3.248358 3.267994 2.171574 2.724414 4.110110 16 C 2.446845 1.535585 2.510482 2.836588 3.279927 17 H 3.424728 2.178890 3.274299 3.853546 4.223172 18 H 2.725861 2.171658 3.267346 3.246662 3.283489 19 O 3.533996 3.523436 3.521750 3.534567 4.081590 20 C 3.455990 3.514626 2.543173 2.978577 4.261723 21 O 4.387888 4.654746 3.204948 3.646894 5.140016 22 C 2.978059 2.543951 3.517816 3.459188 3.482587 23 O 3.643787 3.203257 4.655587 4.388600 3.836482 6 7 8 9 10 6 H 0.000000 7 C 3.877315 0.000000 8 H 4.927689 1.121570 0.000000 9 C 3.307620 1.546799 2.216417 0.000000 10 H 4.246440 2.217068 2.363513 1.121703 0.000000 11 H 2.463492 3.503603 4.218066 2.195280 2.530732 12 H 4.338720 2.194574 2.528980 3.502444 4.217359 13 C 3.279964 2.904693 3.310137 2.463007 2.709972 14 H 4.223236 3.292739 3.390380 2.693201 2.453756 15 H 3.283500 3.929240 4.395644 3.444058 3.723952 16 C 3.847324 2.463499 2.709208 2.902657 3.309120 17 H 4.894827 2.693504 2.452806 3.290119 3.388369 18 H 4.109990 3.444243 3.722694 3.927528 4.394838 19 O 4.079268 2.397748 3.121078 2.396812 3.119118 20 C 3.482014 2.407678 3.162642 1.507964 2.148565 21 O 3.838330 3.617807 4.324958 2.503434 2.877068 22 C 4.263121 1.508766 2.149224 2.410902 3.165345 23 O 5.139247 2.502293 2.876436 3.619170 4.326205 11 12 13 14 15 11 H 0.000000 12 H 4.818644 0.000000 13 C 2.203458 3.495999 0.000000 14 H 2.538894 4.195379 1.118954 0.000000 15 H 2.512476 4.175621 1.119506 1.807168 0.000000 16 C 3.495269 2.203776 1.528134 2.188264 2.186451 17 H 4.194456 2.539207 2.188158 2.314044 2.933819 18 H 4.175198 2.512490 2.186276 2.933538 2.308010 19 O 4.060369 4.063447 4.670559 5.066690 5.564032 20 C 2.836025 4.361542 3.842380 4.126176 4.692071 21 O 3.072106 5.540526 4.624481 4.831035 5.340995 22 C 4.364812 2.835674 4.274352 4.725180 5.225130 23 O 5.541745 3.069486 5.303818 5.792915 6.221465 16 17 18 19 20 16 C 0.000000 17 H 1.118992 0.000000 18 H 1.119456 1.807045 0.000000 19 O 4.670946 5.067142 5.564810 0.000000 20 C 4.271084 4.721402 5.222198 1.394186 0.000000 21 O 5.303177 5.791471 6.221392 2.214090 1.218918 22 C 3.843762 4.127127 4.693067 1.400146 2.281820 23 O 4.623298 4.829807 5.339132 2.222480 3.399669 21 22 23 21 O 0.000000 22 C 3.399776 0.000000 23 O 4.415017 1.217348 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 -0.991492 0.676677 1.455224 2 6 0 -1.072292 1.291517 0.088418 3 6 0 -1.073129 -1.291554 0.089287 4 6 0 -0.993633 -0.675113 1.455811 5 1 0 -0.948753 1.325033 2.334261 6 1 0 -0.948817 -1.322778 2.335268 7 6 0 0.105601 0.773335 -0.751492 8 1 0 0.032598 1.181488 -1.793606 9 6 0 0.104325 -0.773463 -0.751720 10 1 0 0.032279 -1.182026 -1.793884 11 1 0 -1.066189 -2.409362 0.127474 12 1 0 -1.065112 2.409282 0.125586 13 6 0 -2.352400 -0.764432 -0.576154 14 1 0 -2.415313 -1.157930 -1.621744 15 1 0 -3.237930 -1.153801 -0.012663 16 6 0 -2.351682 0.763701 -0.576859 17 1 0 -2.414131 1.156113 -1.622925 18 1 0 -3.237174 1.154208 -0.014197 19 8 0 2.204510 -0.003373 0.109032 20 6 0 1.451102 -1.140049 -0.180963 21 8 0 1.997982 -2.206731 0.040104 22 6 0 1.452910 1.141770 -0.181061 23 8 0 1.996592 2.208285 0.040051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3083098 0.8830193 0.6598526 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2897031531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000312 -0.001216 -0.000057 Ang= 0.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000994 0.003868 0.000518 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159993097607 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9966 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 -0.004237213 0.009805693 0.000580856 2 6 0.000086049 0.000701512 -0.000903571 3 6 0.000554724 -0.000662013 -0.000817238 4 6 0.002994599 -0.010048800 -0.000397011 5 1 -0.000807809 0.000487110 -0.000135780 6 1 -0.000291825 -0.000878677 0.000037531 7 6 0.001489036 -0.000648533 0.002266121 8 1 -0.000008494 0.000024227 0.000194610 9 6 0.000466793 0.001146494 0.002158575 10 1 -0.000080040 -0.000122018 0.000348533 11 1 0.000166768 -0.000178528 -0.000373461 12 1 0.000057311 0.000176609 -0.000274518 13 6 0.000823661 -0.000923539 0.000679969 14 1 0.000433101 -0.000220082 0.000237648 15 1 0.000375850 -0.000312019 0.000142104 16 6 0.000071131 0.001107368 0.000635786 17 1 0.000173681 0.000432348 0.000220070 18 1 0.000065046 0.000445002 0.000160137 19 8 0.000741495 -0.004521488 -0.000991511 20 6 -0.000217019 0.001921729 -0.000296293 21 8 -0.001909827 0.002834806 -0.001094389 22 6 -0.000773061 0.003609461 0.000293245 23 8 -0.000173955 -0.004176663 -0.002671414 ------------------------------------------------------------------- Cartesian Forces: Max 0.010048800 RMS 0.002170893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009777585 RMS 0.001131609 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00442 0.00447 0.00685 0.00701 Eigenvalues --- 0.01089 0.01482 0.02104 0.02718 0.02936 Eigenvalues --- 0.03361 0.03751 0.04360 0.04532 0.04680 Eigenvalues --- 0.04799 0.05022 0.05088 0.05165 0.05588 Eigenvalues --- 0.05622 0.06346 0.07502 0.07919 0.07936 Eigenvalues --- 0.08135 0.08160 0.08850 0.09417 0.10553 Eigenvalues --- 0.12227 0.15311 0.15996 0.16195 0.18558 Eigenvalues --- 0.20876 0.22269 0.23302 0.24488 0.25279 Eigenvalues --- 0.26841 0.27155 0.27523 0.27656 0.28200 Eigenvalues --- 0.29419 0.29795 0.31112 0.31412 0.31461 Eigenvalues --- 0.31554 0.31577 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.32064 0.37287 0.53913 Eigenvalues --- 0.65879 0.91103 1.04103 RFO step: Lambda=-4.15011235D-04 EMin= 3.18297209D-03 Quartic linear search produced a step of -0.00339. Iteration 1 RMS(Cart)= 0.00444484 RMS(Int)= 0.00001929 Iteration 2 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000939 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83630 0.00182 0.00000 0.00265 0.00265 2.83895 R2 2.55452 -0.00978 -0.00001 -0.01570 -0.01571 2.53880 R3 2.06569 0.00003 0.00000 0.00082 0.00082 2.06650 R4 2.90391 -0.00068 0.00000 -0.00213 -0.00213 2.90178 R5 2.11348 -0.00015 0.00000 -0.00061 -0.00061 2.11287 R6 2.90184 0.00101 0.00000 0.00185 0.00185 2.90369 R7 2.83692 0.00163 0.00000 0.00179 0.00180 2.83872 R8 2.90435 -0.00085 0.00000 -0.00303 -0.00303 2.90132 R9 2.11362 -0.00023 0.00000 -0.00084 -0.00084 2.11278 R10 2.90133 0.00121 0.00000 0.00308 0.00308 2.90441 R11 2.06571 0.00003 0.00000 0.00088 0.00088 2.06659 R12 2.11946 -0.00002 0.00000 -0.00024 -0.00024 2.11922 R13 2.92303 0.00051 -0.00001 0.00565 0.00565 2.92867 R14 2.85116 0.00267 0.00000 0.00779 0.00778 2.85894 R15 2.11971 -0.00016 0.00000 -0.00062 -0.00062 2.11910 R16 2.84964 0.00308 0.00000 0.00812 0.00813 2.85777 R17 2.11452 0.00017 0.00000 0.00029 0.00029 2.11480 R18 2.11556 -0.00012 0.00000 -0.00038 -0.00038 2.11518 R19 2.88775 -0.00252 0.00000 -0.00486 -0.00486 2.88289 R20 2.11459 0.00015 0.00000 0.00026 0.00026 2.11485 R21 2.11546 -0.00009 0.00000 -0.00031 -0.00030 2.11516 R22 2.63463 0.00378 0.00000 0.00841 0.00841 2.64304 R23 2.64589 -0.00076 0.00003 -0.01009 -0.01007 2.63583 R24 2.30342 0.00356 0.00000 0.00311 0.00311 2.30653 R25 2.30045 0.00489 0.00000 0.00640 0.00640 2.30685 A1 1.99320 0.00083 0.00000 0.00162 0.00161 1.99481 A2 2.08454 0.00055 0.00000 0.00312 0.00310 2.08764 A3 2.20538 -0.00138 0.00000 -0.00462 -0.00464 2.20073 A4 1.89477 -0.00020 0.00000 0.00219 0.00218 1.89695 A5 1.95930 0.00054 0.00000 0.00079 0.00078 1.96008 A6 1.87400 -0.00023 0.00000 -0.00035 -0.00034 1.87366 A7 1.92864 -0.00054 0.00000 -0.00259 -0.00258 1.92606 A8 1.86077 0.00077 0.00000 -0.00124 -0.00124 1.85953 A9 1.94257 -0.00031 0.00000 0.00120 0.00120 1.94378 A10 1.89559 -0.00015 0.00000 0.00086 0.00088 1.89647 A11 1.95948 0.00049 0.00000 0.00035 0.00035 1.95983 A12 1.87305 -0.00023 0.00000 0.00109 0.00108 1.87414 A13 1.92925 -0.00064 0.00000 -0.00336 -0.00336 1.92589 A14 1.86026 0.00079 0.00000 -0.00065 -0.00065 1.85961 A15 1.94238 -0.00023 0.00000 0.00176 0.00176 1.94414 A16 1.99359 0.00083 0.00000 0.00128 0.00127 1.99487 A17 2.20529 -0.00137 0.00000 -0.00457 -0.00458 2.20072 A18 2.08429 0.00054 0.00000 0.00326 0.00325 2.08754 A19 1.91266 0.00016 0.00000 -0.00117 -0.00117 1.91149 A20 1.91416 -0.00072 0.00000 -0.00114 -0.00113 1.91303 A21 1.97741 0.00024 0.00000 0.00125 0.00124 1.97864 A22 1.94306 0.00039 0.00000 0.00105 0.00104 1.94410 A23 1.89711 -0.00020 0.00000 0.00128 0.00130 1.89840 A24 1.81830 0.00014 0.00000 -0.00118 -0.00118 1.81712 A25 1.91521 -0.00077 0.00000 -0.00264 -0.00265 1.91256 A26 1.91390 0.00014 0.00000 -0.00236 -0.00236 1.91154 A27 1.97704 0.00023 0.00000 0.00251 0.00252 1.97956 A28 1.94381 0.00033 0.00000 0.00061 0.00061 1.94442 A29 1.81554 0.00028 0.00000 0.00029 0.00030 1.81584 A30 1.89703 -0.00020 0.00000 0.00182 0.00181 1.89884 A31 1.90828 0.00041 0.00000 0.00261 0.00260 1.91089 A32 1.89812 0.00043 0.00000 0.00371 0.00371 1.90183 A33 1.92105 -0.00041 0.00000 -0.00004 -0.00004 1.92101 A34 1.87922 -0.00007 0.00000 -0.00022 -0.00023 1.87898 A35 1.92971 0.00015 0.00000 -0.00358 -0.00358 1.92614 A36 1.92667 -0.00049 0.00000 -0.00232 -0.00232 1.92435 A37 1.92188 -0.00045 0.00000 -0.00115 -0.00116 1.92072 A38 1.90812 0.00041 0.00000 0.00294 0.00294 1.91106 A39 1.89798 0.00042 0.00000 0.00337 0.00337 1.90134 A40 1.92953 0.00017 0.00000 -0.00302 -0.00301 1.92652 A41 1.92648 -0.00047 0.00000 -0.00209 -0.00209 1.92439 A42 1.87904 -0.00007 0.00000 0.00013 0.00012 1.87916 A43 1.91095 0.00040 -0.00001 0.00554 0.00554 1.91648 A44 1.94245 -0.00116 0.00000 -0.00521 -0.00523 1.93722 A45 2.32141 0.00013 0.00000 0.00157 0.00153 2.32294 A46 2.01894 0.00105 0.00000 0.00402 0.00398 2.02292 A47 1.93689 0.00034 0.00000 0.00087 0.00084 1.93773 A48 2.32051 0.00079 -0.00001 0.00462 0.00461 2.32512 A49 2.02546 -0.00112 0.00000 -0.00570 -0.00570 2.01976 D1 -1.00126 -0.00043 0.00000 0.00470 0.00471 -0.99655 D2 -3.13855 0.00004 0.00000 0.00592 0.00594 -3.13261 D3 1.00419 0.00024 0.00000 0.00416 0.00417 1.00836 D4 2.15177 -0.00046 0.00001 -0.00525 -0.00526 2.14651 D5 0.01448 0.00001 0.00001 -0.00402 -0.00403 0.01045 D6 -2.12596 0.00022 0.00001 -0.00578 -0.00579 -2.13176 D7 0.00238 -0.00005 0.00000 -0.00609 -0.00609 -0.00370 D8 -3.13392 0.00007 0.00001 0.00059 0.00059 -3.13333 D9 3.13161 -0.00001 -0.00001 0.00473 0.00470 3.13631 D10 -0.00469 0.00011 0.00000 0.01141 0.01138 0.00669 D11 3.09150 -0.00037 0.00000 -0.00278 -0.00277 3.08873 D12 0.95357 -0.00050 0.00001 -0.00258 -0.00257 0.95100 D13 -1.06973 -0.00035 0.00001 -0.00112 -0.00111 -1.07084 D14 -1.03590 -0.00019 0.00000 -0.00201 -0.00201 -1.03791 D15 3.10936 -0.00032 0.00000 -0.00181 -0.00181 3.10754 D16 1.08605 -0.00017 0.00000 -0.00036 -0.00035 1.08570 D17 1.07744 -0.00040 0.00000 -0.00280 -0.00280 1.07464 D18 -1.06049 -0.00053 0.00000 -0.00260 -0.00260 -1.06309 D19 -3.08379 -0.00038 0.00000 -0.00115 -0.00114 -3.08493 D20 -0.96169 0.00061 0.00000 0.00195 0.00196 -0.95973 D21 -3.08483 0.00043 0.00000 0.00453 0.00454 -3.08029 D22 1.15119 0.00003 0.00000 0.00080 0.00080 1.15199 D23 1.06630 0.00065 0.00000 0.00369 0.00369 1.07000 D24 -1.05684 0.00046 0.00000 0.00627 0.00627 -1.05056 D25 -3.10400 0.00006 0.00000 0.00254 0.00253 -3.10146 D26 -3.11245 0.00029 0.00000 0.00046 0.00046 -3.11200 D27 1.04759 0.00010 0.00000 0.00304 0.00304 1.05063 D28 -0.99957 -0.00029 0.00000 -0.00070 -0.00071 -1.00027 D29 0.99653 0.00063 0.00000 0.00531 0.00532 1.00185 D30 -2.14995 0.00051 -0.00001 -0.00089 -0.00091 -2.15087 D31 3.13528 0.00003 0.00000 0.00190 0.00191 3.13719 D32 -0.01121 -0.00009 -0.00001 -0.00430 -0.00432 -0.01553 D33 -1.00824 -0.00010 0.00000 0.00507 0.00508 -1.00316 D34 2.12846 -0.00022 -0.00001 -0.00113 -0.00115 2.12731 D35 -0.95048 0.00033 0.00001 0.00058 0.00059 -0.94989 D36 -3.09084 0.00033 0.00001 0.00309 0.00310 -3.08775 D37 1.06985 0.00033 0.00001 0.00074 0.00076 1.07061 D38 -3.10743 0.00024 0.00001 0.00175 0.00176 -3.10567 D39 1.03539 0.00024 0.00001 0.00426 0.00426 1.03965 D40 -1.08710 0.00023 0.00001 0.00191 0.00192 -1.08518 D41 1.06261 0.00040 0.00001 0.00194 0.00195 1.06456 D42 -1.07775 0.00040 0.00001 0.00445 0.00446 -1.07330 D43 3.08294 0.00039 0.00001 0.00210 0.00212 3.08506 D44 3.08554 -0.00040 0.00000 -0.00414 -0.00413 3.08140 D45 -1.15011 -0.00001 0.00000 -0.00082 -0.00081 -1.15091 D46 0.96259 -0.00059 0.00000 -0.00135 -0.00135 0.96124 D47 1.05731 -0.00051 0.00000 -0.00535 -0.00535 1.05196 D48 3.10485 -0.00011 0.00000 -0.00202 -0.00203 3.10283 D49 -1.06563 -0.00070 0.00000 -0.00256 -0.00257 -1.06820 D50 -1.04742 -0.00009 0.00000 -0.00186 -0.00186 -1.04928 D51 1.00012 0.00031 0.00000 0.00146 0.00147 1.00158 D52 3.11282 -0.00028 0.00000 0.00092 0.00092 3.11374 D53 -0.00122 0.00004 -0.00001 -0.00030 -0.00030 -0.00153 D54 2.12132 -0.00009 -0.00001 -0.00466 -0.00468 2.11664 D55 -2.12157 0.00000 -0.00001 -0.00207 -0.00209 -2.12365 D56 -2.12099 0.00006 -0.00001 0.00126 0.00125 -2.11973 D57 0.00155 -0.00007 -0.00001 -0.00311 -0.00312 -0.00157 D58 2.04186 0.00002 -0.00001 -0.00051 -0.00053 2.04132 D59 2.12060 0.00003 -0.00001 -0.00009 -0.00010 2.12049 D60 -2.04005 -0.00010 -0.00001 -0.00446 -0.00448 -2.04453 D61 0.00025 -0.00001 -0.00002 -0.00186 -0.00189 -0.00163 D62 2.09930 -0.00055 0.00006 -0.00444 -0.00439 2.09492 D63 -1.07148 -0.00034 -0.00017 -0.01407 -0.01425 -1.08573 D64 -2.05323 -0.00033 0.00006 -0.00418 -0.00412 -2.05735 D65 1.05917 -0.00012 -0.00017 -0.01381 -0.01398 1.04519 D66 0.02000 0.00010 0.00006 -0.00298 -0.00292 0.01708 D67 3.13240 0.00031 -0.00017 -0.01261 -0.01278 3.11962 D68 -2.09921 0.00060 -0.00004 0.00812 0.00807 -2.09114 D69 1.07420 0.00027 0.00007 -0.00777 -0.00770 1.06650 D70 -0.02057 -0.00004 -0.00003 0.00643 0.00638 -0.01419 D71 -3.13035 -0.00036 0.00008 -0.00946 -0.00939 -3.13974 D72 2.05205 0.00040 -0.00004 0.00815 0.00809 2.06014 D73 -1.05773 0.00008 0.00007 -0.00775 -0.00768 -1.06541 D74 -0.00032 0.00000 0.00000 -0.00139 -0.00140 -0.00172 D75 2.11004 0.00033 0.00000 -0.00044 -0.00044 2.10960 D76 -2.09606 0.00006 0.00000 -0.00351 -0.00351 -2.09956 D77 -2.11045 -0.00034 0.00000 -0.00230 -0.00230 -2.11275 D78 -0.00010 -0.00001 0.00000 -0.00134 -0.00134 -0.00144 D79 2.07700 -0.00029 0.00000 -0.00442 -0.00441 2.07258 D80 2.09519 -0.00004 -0.00001 0.00171 0.00170 2.09689 D81 -2.07764 0.00029 0.00000 0.00267 0.00266 -2.07498 D82 -0.00054 0.00002 0.00000 -0.00041 -0.00041 -0.00095 D83 0.03423 0.00011 0.00007 -0.00848 -0.00842 0.02581 D84 -3.13318 0.00036 -0.00002 0.00440 0.00437 -3.12881 D85 -0.03396 -0.00014 -0.00008 0.00706 0.00700 -0.02696 D86 3.13142 -0.00034 0.00010 0.01473 0.01481 -3.13696 Item Value Threshold Converged? Maximum Force 0.009778 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.027065 0.001800 NO RMS Displacement 0.004442 0.001200 NO Predicted change in Energy=-2.081311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037447 -0.916416 0.202944 2 6 0 2.531863 -1.032958 0.102632 3 6 0 1.654763 1.392996 0.114303 4 6 0 0.580552 0.346979 0.206381 5 1 0 0.427859 -1.822076 0.266404 6 1 0 -0.466814 0.653057 0.279032 7 6 0 2.997373 -0.310571 -1.169918 8 1 0 4.116781 -0.341269 -1.230023 9 6 0 2.471541 1.147262 -1.162287 10 1 0 3.313225 1.886244 -1.216714 11 1 0 1.237739 2.430344 0.115297 12 1 0 2.874833 -2.097096 0.093301 13 6 0 2.612546 1.172730 1.295976 14 1 0 3.463881 1.895755 1.226253 15 1 0 2.066745 1.381925 2.250536 16 6 0 3.132305 -0.261539 1.288134 17 1 0 4.248864 -0.271065 1.212911 18 1 0 2.851454 -0.780765 2.239105 19 8 0 1.674923 0.042965 -3.138310 20 6 0 1.651821 1.248234 -2.429100 21 8 0 1.010243 2.153735 -2.937249 22 6 0 2.425287 -0.902445 -2.439259 23 8 0 2.520752 -1.998877 -2.967383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502307 0.000000 3 C 2.392137 2.579669 0.000000 4 C 1.343477 2.392197 1.502185 0.000000 5 H 1.093546 2.253078 3.444577 2.175251 0.000000 6 H 2.175279 3.444682 2.252939 1.093590 2.631897 7 C 2.468422 1.535554 2.520707 2.857900 3.309088 8 H 3.444776 2.183201 3.297941 3.878383 4.247378 9 C 2.859939 2.521313 1.535315 2.467700 3.877468 10 H 3.879368 3.297415 2.182979 3.444131 4.927130 11 H 3.353894 3.697213 1.118035 2.186459 4.331491 12 H 2.186781 1.118081 3.697262 3.354104 2.468457 13 C 2.835523 2.509111 1.536950 2.449098 3.847303 14 H 3.852668 3.272391 2.182225 3.428182 4.894998 15 H 3.245684 3.265194 2.175624 2.731017 4.109544 16 C 2.448456 1.536566 2.509680 2.837592 3.285306 17 H 3.427785 2.182039 3.271910 3.853776 4.231027 18 H 2.730380 2.174916 3.266816 3.249733 3.293887 19 O 3.534228 3.520748 3.521716 3.532285 4.077453 20 C 3.462776 3.519656 2.547521 2.984232 4.265047 21 O 4.391740 4.659530 3.210312 3.651221 5.139030 22 C 2.984549 2.547470 3.519011 3.458832 3.486552 23 O 3.663726 3.218402 4.663853 4.397749 3.856012 6 7 8 9 10 6 H 0.000000 7 C 3.876677 0.000000 8 H 4.926994 1.121441 0.000000 9 C 3.309920 1.549786 2.219714 0.000000 10 H 4.248141 2.219899 2.368057 1.121378 0.000000 11 H 2.468007 3.501529 4.216706 2.191070 2.525459 12 H 4.331794 2.191440 2.525182 3.502143 4.216079 13 C 3.284310 2.903258 3.306900 2.462435 2.704379 14 H 4.229881 3.290463 3.385830 2.692601 2.447627 15 H 3.291960 3.928119 4.391621 3.444747 3.718854 16 C 3.848173 2.462242 2.704933 2.902739 3.304538 17 H 4.895279 2.691778 2.447508 3.288175 3.381195 18 H 4.112011 3.444389 3.718744 3.928243 4.389631 19 O 4.078906 2.397588 3.122798 2.399738 3.126379 20 C 3.489531 2.413694 3.168648 1.512267 2.153415 21 O 3.844242 3.625596 4.334772 2.509755 2.887130 22 C 4.262974 1.512885 2.153676 2.415388 3.171725 23 O 5.147573 2.511657 2.883295 3.627532 4.334400 11 12 13 14 15 11 H 0.000000 12 H 4.814382 0.000000 13 C 2.205831 3.493849 0.000000 14 H 2.544743 4.192066 1.119106 0.000000 15 H 2.519063 4.172560 1.119306 1.806977 0.000000 16 C 3.494448 2.205264 1.525562 2.183503 2.182340 17 H 4.191568 2.544775 2.183800 2.304666 2.927574 18 H 4.174429 2.517489 2.182364 2.926550 2.300680 19 O 4.059147 4.057457 4.671017 5.067802 5.566507 20 C 2.835984 4.364573 3.847711 4.130914 4.699896 21 O 3.073484 5.543509 4.631408 4.839592 5.350234 22 C 4.363888 2.836043 4.277078 4.727005 5.228870 23 O 5.546805 3.082662 5.314484 5.800365 6.233989 16 17 18 19 20 16 C 0.000000 17 H 1.119130 0.000000 18 H 1.119294 1.807104 0.000000 19 O 4.670129 5.065265 5.565910 0.000000 20 C 4.276573 4.724102 5.229541 1.398638 0.000000 21 O 5.309479 5.795873 6.228643 2.222066 1.220561 22 C 3.847609 4.130668 4.699310 1.394819 2.285558 23 O 4.637000 4.842165 5.357301 2.216701 3.404192 21 22 23 21 O 0.000000 22 C 3.404495 0.000000 23 O 4.418906 1.220734 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 -0.995201 0.670770 1.458315 2 6 0 -1.072747 1.291155 0.092287 3 6 0 -1.075993 -1.288508 0.088272 4 6 0 -0.994259 -0.672705 1.455994 5 1 0 -0.947284 1.313480 2.341758 6 1 0 -0.951335 -1.318411 2.337561 7 6 0 0.103401 0.775676 -0.749664 8 1 0 0.028109 1.187136 -1.790174 9 6 0 0.100686 -0.774104 -0.753159 10 1 0 0.022340 -1.180909 -1.795205 11 1 0 -1.068312 -2.405909 0.125158 12 1 0 -1.062067 2.408464 0.132434 13 6 0 -2.355473 -0.758415 -0.578171 14 1 0 -2.419178 -1.146873 -1.625759 15 1 0 -3.244256 -1.144793 -0.018149 16 6 0 -2.352767 0.767144 -0.577038 17 1 0 -2.413576 1.157785 -1.624012 18 1 0 -3.240684 1.155884 -0.017303 19 8 0 2.202058 -0.001509 0.110599 20 6 0 1.452649 -1.144621 -0.185827 21 8 0 1.997927 -2.213045 0.039806 22 6 0 1.455840 1.140923 -0.178415 23 8 0 2.012443 2.205836 0.036861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074147 0.8804154 0.6585331 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0736732646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000529 -0.000088 0.000833 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160137393323 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9966 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 -0.000083347 -0.000673639 -0.000549749 2 6 0.000195902 0.000065372 -0.000031955 3 6 0.000142864 0.000129215 -0.000076013 4 6 -0.000496458 0.000421465 0.000601933 5 1 -0.000160832 -0.000025862 0.000127967 6 1 -0.000139257 -0.000103047 -0.000149100 7 6 -0.000505317 -0.000276766 -0.000637534 8 1 -0.000195348 0.000142598 -0.000142293 9 6 0.000311933 -0.000649412 -0.001190187 10 1 0.000023160 -0.000235029 -0.000102930 11 1 -0.000040311 0.000062560 0.000079260 12 1 -0.000029522 -0.000048686 0.000024131 13 6 -0.000106283 0.000499915 0.000116822 14 1 0.000039763 0.000199559 0.000017229 15 1 -0.000059788 0.000078973 -0.000060248 16 6 0.000217445 -0.000380911 0.000281417 17 1 0.000135740 -0.000097845 0.000031318 18 1 0.000044160 -0.000066962 0.000007182 19 8 -0.001774925 0.002539882 -0.001689262 20 6 -0.001219285 0.000632925 0.000738781 21 8 0.001424191 -0.001723661 0.000483114 22 6 0.002513242 -0.001598593 0.000744199 23 8 -0.000237725 0.001107945 0.001375919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002539882 RMS 0.000741390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002457141 RMS 0.000374052 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 10 DE= -1.44D-04 DEPred=-2.08D-04 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 2.0182D+00 1.6874D-01 Trust test= 6.93D-01 RLast= 5.62D-02 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00443 0.00469 0.00687 0.00704 Eigenvalues --- 0.01091 0.01462 0.02111 0.02678 0.02945 Eigenvalues --- 0.03336 0.03750 0.04345 0.04526 0.04693 Eigenvalues --- 0.04818 0.05011 0.05092 0.05167 0.05592 Eigenvalues --- 0.05614 0.06349 0.07489 0.07916 0.07941 Eigenvalues --- 0.08123 0.08175 0.08854 0.09438 0.10540 Eigenvalues --- 0.12235 0.15159 0.15998 0.16193 0.18539 Eigenvalues --- 0.21602 0.22842 0.23732 0.25266 0.26077 Eigenvalues --- 0.26941 0.27151 0.27515 0.27707 0.29263 Eigenvalues --- 0.29739 0.30994 0.31158 0.31407 0.31459 Eigenvalues --- 0.31476 0.31571 0.31581 0.31582 0.31582 Eigenvalues --- 0.31583 0.31586 0.32232 0.40342 0.53472 Eigenvalues --- 0.64424 0.93467 1.07052 RFO step: Lambda=-7.61058779D-05 EMin= 3.32742169D-03 Quartic linear search produced a step of -0.23376. Iteration 1 RMS(Cart)= 0.00531803 RMS(Int)= 0.00008764 Iteration 2 RMS(Cart)= 0.00007727 RMS(Int)= 0.00004630 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83895 0.00039 -0.00062 0.00248 0.00186 2.84081 R2 2.53880 0.00047 0.00367 -0.00471 -0.00103 2.53777 R3 2.06650 0.00012 -0.00019 0.00074 0.00055 2.06705 R4 2.90178 0.00026 0.00050 -0.00051 -0.00002 2.90176 R5 2.11287 0.00004 0.00014 -0.00010 0.00004 2.11291 R6 2.90369 0.00030 -0.00043 0.00189 0.00146 2.90514 R7 2.83872 0.00042 -0.00042 0.00232 0.00190 2.84062 R8 2.90132 0.00042 0.00071 -0.00003 0.00068 2.90201 R9 2.11278 0.00007 0.00020 -0.00011 0.00008 2.11286 R10 2.90441 0.00010 -0.00072 0.00122 0.00050 2.90491 R11 2.06659 0.00009 -0.00021 0.00070 0.00049 2.06708 R12 2.11922 -0.00019 0.00006 -0.00051 -0.00045 2.11876 R13 2.92867 -0.00054 -0.00132 -0.00029 -0.00162 2.92705 R14 2.85894 -0.00131 -0.00182 -0.00047 -0.00231 2.85663 R15 2.11910 -0.00013 0.00014 -0.00054 -0.00040 2.11870 R16 2.85777 -0.00070 -0.00190 0.00113 -0.00076 2.85701 R17 2.11480 0.00016 -0.00007 0.00047 0.00041 2.11521 R18 2.11518 -0.00001 0.00009 -0.00015 -0.00006 2.11512 R19 2.88289 0.00059 0.00114 -0.00029 0.00083 2.88373 R20 2.11485 0.00013 -0.00006 0.00041 0.00035 2.11520 R21 2.11516 0.00003 0.00007 -0.00005 0.00002 2.11518 R22 2.64304 -0.00078 -0.00197 0.00175 -0.00020 2.64285 R23 2.63583 0.00246 0.00235 0.00186 0.00420 2.64003 R24 2.30653 -0.00223 -0.00073 -0.00028 -0.00100 2.30553 R25 2.30685 -0.00161 -0.00150 0.00062 -0.00087 2.30598 A1 1.99481 -0.00008 -0.00038 0.00007 -0.00032 1.99449 A2 2.08764 0.00017 -0.00072 0.00192 0.00119 2.08883 A3 2.20073 -0.00009 0.00109 -0.00200 -0.00093 2.19981 A4 1.89695 -0.00007 -0.00051 -0.00005 -0.00057 1.89639 A5 1.96008 -0.00008 -0.00018 -0.00020 -0.00038 1.95970 A6 1.87366 0.00015 0.00008 0.00162 0.00169 1.87535 A7 1.92606 0.00005 0.00060 -0.00075 -0.00015 1.92591 A8 1.85953 0.00003 0.00029 -0.00044 -0.00015 1.85938 A9 1.94378 -0.00007 -0.00028 -0.00013 -0.00041 1.94336 A10 1.89647 -0.00005 -0.00021 0.00058 0.00037 1.89684 A11 1.95983 -0.00005 -0.00008 -0.00024 -0.00032 1.95951 A12 1.87414 0.00014 -0.00025 0.00023 -0.00002 1.87412 A13 1.92589 0.00009 0.00079 -0.00093 -0.00015 1.92574 A14 1.85961 0.00002 0.00015 0.00049 0.00065 1.86027 A15 1.94414 -0.00014 -0.00041 -0.00005 -0.00046 1.94367 A16 1.99487 -0.00014 -0.00030 -0.00013 -0.00045 1.99441 A17 2.20072 -0.00006 0.00107 -0.00186 -0.00082 2.19990 A18 2.08754 0.00021 -0.00076 0.00212 0.00133 2.08887 A19 1.91149 0.00008 0.00027 0.00042 0.00070 1.91219 A20 1.91303 0.00012 0.00026 -0.00067 -0.00041 1.91262 A21 1.97864 -0.00006 -0.00029 0.00135 0.00105 1.97969 A22 1.94410 -0.00009 -0.00024 -0.00015 -0.00039 1.94371 A23 1.89840 -0.00004 -0.00030 -0.00022 -0.00052 1.89788 A24 1.81712 -0.00003 0.00028 -0.00079 -0.00050 1.81662 A25 1.91256 0.00008 0.00062 -0.00023 0.00038 1.91294 A26 1.91154 0.00011 0.00055 -0.00005 0.00051 1.91205 A27 1.97956 -0.00034 -0.00059 -0.00056 -0.00117 1.97839 A28 1.94442 -0.00019 -0.00014 -0.00151 -0.00165 1.94277 A29 1.81584 0.00033 -0.00007 0.00116 0.00112 1.81696 A30 1.89884 0.00001 -0.00042 0.00118 0.00075 1.89959 A31 1.91089 -0.00001 -0.00061 0.00145 0.00084 1.91173 A32 1.90183 -0.00008 -0.00087 0.00047 -0.00039 1.90144 A33 1.92101 -0.00003 0.00001 -0.00081 -0.00080 1.92021 A34 1.87898 -0.00003 0.00005 -0.00032 -0.00026 1.87872 A35 1.92614 0.00003 0.00084 -0.00012 0.00072 1.92686 A36 1.92435 0.00013 0.00054 -0.00064 -0.00009 1.92425 A37 1.92072 -0.00014 0.00027 -0.00055 -0.00029 1.92044 A38 1.91106 0.00001 -0.00069 0.00078 0.00009 1.91115 A39 1.90134 0.00002 -0.00079 0.00144 0.00065 1.90200 A40 1.92652 0.00004 0.00070 -0.00089 -0.00018 1.92633 A41 1.92439 0.00013 0.00049 -0.00026 0.00023 1.92462 A42 1.87916 -0.00006 -0.00003 -0.00047 -0.00049 1.87867 A43 1.91648 -0.00104 -0.00129 -0.00136 -0.00256 1.91393 A44 1.93722 0.00055 0.00122 -0.00075 0.00028 1.93750 A45 2.32294 0.00009 -0.00036 0.00043 -0.00026 2.32268 A46 2.02292 -0.00064 -0.00093 -0.00022 -0.00148 2.02144 A47 1.93773 0.00020 -0.00020 0.00131 0.00100 1.93873 A48 2.32512 -0.00073 -0.00108 0.00025 -0.00099 2.32414 A49 2.01976 0.00053 0.00133 -0.00062 0.00055 2.02031 D1 -0.99655 -0.00008 -0.00110 -0.00558 -0.00669 -1.00324 D2 -3.13261 -0.00004 -0.00139 -0.00446 -0.00586 -3.13847 D3 1.00836 0.00000 -0.00098 -0.00529 -0.00627 1.00210 D4 2.14651 0.00000 0.00123 0.00143 0.00266 2.14918 D5 0.01045 0.00004 0.00094 0.00255 0.00350 0.01395 D6 -2.13176 0.00007 0.00135 0.00172 0.00309 -2.12867 D7 -0.00370 0.00011 0.00142 0.00806 0.00948 0.00577 D8 -3.13333 -0.00004 -0.00014 -0.00457 -0.00470 -3.13803 D9 3.13631 0.00003 -0.00110 0.00052 -0.00057 3.13574 D10 0.00669 -0.00012 -0.00266 -0.01211 -0.01475 -0.00806 D11 3.08873 0.00012 0.00065 -0.00302 -0.00238 3.08636 D12 0.95100 0.00009 0.00060 -0.00267 -0.00208 0.94893 D13 -1.07084 0.00009 0.00026 -0.00207 -0.00182 -1.07267 D14 -1.03791 0.00000 0.00047 -0.00379 -0.00332 -1.04123 D15 3.10754 -0.00003 0.00042 -0.00345 -0.00302 3.10452 D16 1.08570 -0.00003 0.00008 -0.00285 -0.00277 1.08293 D17 1.07464 -0.00003 0.00065 -0.00465 -0.00399 1.07065 D18 -1.06309 -0.00006 0.00061 -0.00430 -0.00369 -1.06678 D19 -3.08493 -0.00007 0.00027 -0.00370 -0.00344 -3.08837 D20 -0.95973 -0.00009 -0.00046 -0.00118 -0.00164 -0.96137 D21 -3.08029 -0.00007 -0.00106 -0.00022 -0.00129 -3.08158 D22 1.15199 -0.00001 -0.00019 -0.00093 -0.00112 1.15087 D23 1.07000 -0.00009 -0.00086 -0.00067 -0.00154 1.06846 D24 -1.05056 -0.00006 -0.00147 0.00028 -0.00119 -1.05175 D25 -3.10146 -0.00001 -0.00059 -0.00043 -0.00102 -3.10249 D26 -3.11200 -0.00005 -0.00011 -0.00194 -0.00205 -3.11404 D27 1.05063 -0.00002 -0.00071 -0.00099 -0.00170 1.04893 D28 -1.00027 0.00003 0.00016 -0.00170 -0.00153 -1.00180 D29 1.00185 -0.00009 -0.00124 -0.00475 -0.00599 0.99586 D30 -2.15087 0.00005 0.00021 0.00697 0.00719 -2.14367 D31 3.13719 -0.00005 -0.00045 -0.00568 -0.00613 3.13106 D32 -0.01553 0.00009 0.00101 0.00603 0.00705 -0.00848 D33 -1.00316 -0.00016 -0.00119 -0.00574 -0.00693 -1.01009 D34 2.12731 -0.00002 0.00027 0.00597 0.00625 2.13356 D35 -0.94989 -0.00013 -0.00014 -0.00303 -0.00318 -0.95306 D36 -3.08775 -0.00002 -0.00072 -0.00098 -0.00170 -3.08945 D37 1.07061 0.00012 -0.00018 -0.00208 -0.00224 1.06837 D38 -3.10567 -0.00009 -0.00041 -0.00251 -0.00293 -3.10860 D39 1.03965 0.00002 -0.00100 -0.00046 -0.00145 1.03820 D40 -1.08518 0.00016 -0.00045 -0.00156 -0.00199 -1.08717 D41 1.06456 0.00001 -0.00046 -0.00222 -0.00268 1.06188 D42 -1.07330 0.00013 -0.00104 -0.00017 -0.00121 -1.07450 D43 3.08506 0.00027 -0.00049 -0.00126 -0.00174 3.08332 D44 3.08140 0.00010 0.00097 -0.00115 -0.00019 3.08122 D45 -1.15091 0.00001 0.00019 -0.00044 -0.00025 -1.15117 D46 0.96124 0.00010 0.00032 -0.00143 -0.00111 0.96013 D47 1.05196 0.00009 0.00125 -0.00219 -0.00094 1.05102 D48 3.10283 0.00000 0.00047 -0.00147 -0.00100 3.10183 D49 -1.06820 0.00008 0.00060 -0.00246 -0.00186 -1.07006 D50 -1.04928 0.00005 0.00044 -0.00133 -0.00089 -1.05018 D51 1.00158 -0.00004 -0.00034 -0.00062 -0.00096 1.00063 D52 3.11374 0.00004 -0.00022 -0.00160 -0.00182 3.11192 D53 -0.00153 0.00004 0.00007 0.00524 0.00531 0.00378 D54 2.11664 0.00011 0.00109 0.00403 0.00512 2.12176 D55 -2.12365 0.00021 0.00049 0.00535 0.00585 -2.11781 D56 -2.11973 -0.00009 -0.00029 0.00526 0.00496 -2.11477 D57 -0.00157 -0.00002 0.00073 0.00405 0.00478 0.00321 D58 2.04132 0.00008 0.00012 0.00537 0.00550 2.04683 D59 2.12049 0.00002 0.00002 0.00603 0.00605 2.12654 D60 -2.04453 0.00009 0.00105 0.00483 0.00587 -2.03866 D61 -0.00163 0.00019 0.00044 0.00615 0.00659 0.00495 D62 2.09492 -0.00007 0.00103 0.00292 0.00394 2.09886 D63 -1.08573 0.00027 0.00333 0.03507 0.03839 -1.04733 D64 -2.05735 -0.00004 0.00096 0.00420 0.00516 -2.05219 D65 1.04519 0.00031 0.00327 0.03635 0.03961 1.08480 D66 0.01708 -0.00017 0.00068 0.00351 0.00420 0.02128 D67 3.11962 0.00017 0.00299 0.03566 0.03865 -3.12491 D68 -2.09114 -0.00030 -0.00189 -0.01434 -0.01623 -2.10737 D69 1.06650 0.00009 0.00180 0.03022 0.03201 1.09851 D70 -0.01419 -0.00018 -0.00149 -0.01418 -0.01568 -0.02987 D71 -3.13974 0.00021 0.00220 0.03038 0.03257 -3.10717 D72 2.06014 -0.00022 -0.00189 -0.01475 -0.01664 2.04350 D73 -1.06541 0.00017 0.00180 0.02981 0.03161 -1.03380 D74 -0.00172 0.00003 0.00033 0.00335 0.00368 0.00196 D75 2.10960 -0.00001 0.00010 0.00338 0.00348 2.11308 D76 -2.09956 0.00002 0.00082 0.00208 0.00290 -2.09666 D77 -2.11275 0.00005 0.00054 0.00214 0.00268 -2.11007 D78 -0.00144 0.00000 0.00031 0.00218 0.00249 0.00105 D79 2.07258 0.00004 0.00103 0.00087 0.00191 2.07449 D80 2.09689 -0.00001 -0.00040 0.00301 0.00262 2.09951 D81 -2.07498 -0.00005 -0.00062 0.00305 0.00243 -2.07255 D82 -0.00095 -0.00002 0.00010 0.00175 0.00184 0.00089 D83 0.02581 0.00005 0.00197 0.01705 0.01900 0.04481 D84 -3.12881 -0.00026 -0.00102 -0.01911 -0.02013 3.13425 D85 -0.02696 0.00008 -0.00164 -0.01275 -0.01439 -0.04134 D86 -3.13696 -0.00017 -0.00346 -0.03877 -0.04225 3.10398 Item Value Threshold Converged? Maximum Force 0.002457 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.029835 0.001800 NO RMS Displacement 0.005317 0.001200 NO Predicted change in Energy=-5.364033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036914 -0.917662 0.199059 2 6 0 2.532604 -1.032450 0.100991 3 6 0 1.653979 1.392108 0.116358 4 6 0 0.579683 0.344976 0.211170 5 1 0 0.427209 -1.823543 0.263214 6 1 0 -0.468760 0.649224 0.279817 7 6 0 2.998513 -0.308034 -1.170248 8 1 0 4.117889 -0.334482 -1.228490 9 6 0 2.468059 1.147213 -1.162547 10 1 0 3.308140 1.887462 -1.220099 11 1 0 1.236211 2.429204 0.118422 12 1 0 2.876369 -2.096342 0.090313 13 6 0 2.614293 1.172868 1.296510 14 1 0 3.465823 1.895862 1.225416 15 1 0 2.069970 1.382706 2.251733 16 6 0 3.132909 -0.262283 1.288374 17 1 0 4.249719 -0.272578 1.214209 18 1 0 2.851302 -0.781808 2.238971 19 8 0 1.683469 0.046794 -3.145302 20 6 0 1.643432 1.245445 -2.425908 21 8 0 1.021327 2.156911 -2.946188 22 6 0 2.431966 -0.899381 -2.440862 23 8 0 2.504964 -2.005060 -2.951950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503290 0.000000 3 C 2.392206 2.578895 0.000000 4 C 1.342931 2.392351 1.503192 0.000000 5 H 1.093836 2.254957 3.444843 2.174496 0.000000 6 H 2.174560 3.445024 2.254909 1.093852 2.630136 7 C 2.468708 1.535545 2.520637 2.861028 3.311071 8 H 3.445345 2.183532 3.295540 3.879844 4.250130 9 C 2.857597 2.520243 1.535675 2.469140 3.875985 10 H 3.878299 3.297366 2.183516 3.445617 4.926616 11 H 3.353765 3.696483 1.118080 2.187153 4.331433 12 H 2.187397 1.118103 3.696512 3.354014 2.470364 13 C 2.839514 2.509853 1.537215 2.450103 3.850911 14 H 3.856024 3.272650 2.183244 3.429832 4.898263 15 H 3.251518 3.266910 2.175538 2.731618 4.114961 16 C 2.451392 1.537336 2.509555 2.836917 3.287750 17 H 3.430565 2.182921 3.273274 3.854429 4.233375 18 H 2.733441 2.176086 3.265728 3.246825 3.296219 19 O 3.540192 3.524800 3.528337 3.545865 4.085869 20 C 3.455047 3.516340 2.546514 2.982714 4.257847 21 O 4.398389 4.662755 3.219373 3.667025 5.147549 22 C 2.985915 2.547322 3.520733 3.465927 3.490724 23 O 3.642315 3.204245 4.656118 4.385739 3.832400 6 7 8 9 10 6 H 0.000000 7 C 3.878275 0.000000 8 H 4.927476 1.121202 0.000000 9 C 3.309579 1.548931 2.218492 0.000000 10 H 4.248288 2.217782 2.364910 1.121167 0.000000 11 H 2.470081 3.501265 4.213811 2.191309 2.525473 12 H 4.331736 2.191342 2.526809 3.501004 4.215958 13 C 3.288325 2.902687 3.302806 2.463535 2.706545 14 H 4.234289 3.288578 3.379538 2.694137 2.450607 15 H 3.297210 3.928200 4.388013 3.445467 3.720412 16 C 3.849682 2.462718 2.703702 2.904431 3.308254 17 H 4.897637 2.693029 2.447037 3.292277 3.387949 18 H 4.112049 3.445128 3.718552 3.929163 4.393048 19 O 4.089799 2.399183 3.121849 2.399546 3.119940 20 C 3.483932 2.413757 3.170634 1.511866 2.153466 21 O 3.860128 3.624801 4.329691 2.508765 2.877760 22 C 4.267843 1.511663 2.152044 2.413284 3.166140 23 O 5.131528 2.509571 2.891829 3.624935 4.335450 11 12 13 14 15 11 H 0.000000 12 H 4.813676 0.000000 13 C 2.205761 3.494470 0.000000 14 H 2.545792 4.192088 1.119320 0.000000 15 H 2.518200 4.174421 1.119273 1.806949 0.000000 16 C 3.494331 2.205660 1.526003 2.184579 2.182633 17 H 4.193043 2.544670 2.184194 2.305808 2.927069 18 H 4.173230 2.518999 2.182925 2.928284 2.301252 19 O 4.065441 4.060202 4.675913 5.069419 5.573332 20 C 2.835618 4.361082 3.847627 4.132350 4.699053 21 O 3.084178 5.545420 4.637496 4.842106 5.358865 22 C 4.365690 2.834970 4.277313 4.724811 5.230623 23 O 5.540724 3.066209 5.306655 5.795759 6.224508 16 17 18 19 20 16 C 0.000000 17 H 1.119318 0.000000 18 H 1.119305 1.806937 0.000000 19 O 4.674814 5.068823 5.571428 0.000000 20 C 4.276409 4.727322 5.227791 1.398533 0.000000 21 O 5.314395 5.799469 6.234642 2.220512 1.220031 22 C 3.847651 4.129969 4.700053 1.397043 2.285233 23 O 4.627303 4.837617 5.344339 2.218635 3.403636 21 22 23 21 O 0.000000 22 C 3.403848 0.000000 23 O 4.418508 1.220273 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 -0.993561 0.675076 1.455593 2 6 0 -1.075258 1.287824 0.085284 3 6 0 -1.073629 -1.291051 0.095232 4 6 0 -0.996828 -0.667841 1.460991 5 1 0 -0.948566 1.322066 2.336419 6 1 0 -0.947844 -1.308050 2.346566 7 6 0 0.101297 0.770569 -0.754992 8 1 0 0.022902 1.173078 -1.798512 9 6 0 0.104164 -0.778335 -0.746329 10 1 0 0.030596 -1.191785 -1.785878 11 1 0 -1.063322 -2.408263 0.138060 12 1 0 -1.066952 2.405375 0.119411 13 6 0 -2.353506 -0.768183 -0.576744 14 1 0 -2.414400 -1.161448 -1.622933 15 1 0 -3.242023 -1.155009 -0.016676 16 6 0 -2.355244 0.757813 -0.581144 17 1 0 -2.418137 1.144348 -1.629718 18 1 0 -3.244051 1.146235 -0.022582 19 8 0 2.207911 0.005338 0.100976 20 6 0 1.454470 -1.141040 -0.171126 21 8 0 2.012557 -2.205658 0.037688 22 6 0 1.452996 1.144109 -0.190631 23 8 0 1.992328 2.212796 0.046216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074513 0.8801538 0.6585373 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0487801093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001493 0.000029 -0.001874 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160094165721 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9966 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 0.000929374 -0.001257943 0.000723880 2 6 -0.000198052 -0.000039607 0.000069552 3 6 0.000014985 -0.000125820 0.000505001 4 6 -0.000275469 0.001457817 -0.000846855 5 1 0.000095867 0.000040757 -0.000133852 6 1 0.000137547 0.000018004 0.000210276 7 6 0.000251317 0.000197447 -0.000748277 8 1 0.000060039 0.000125383 0.000031529 9 6 -0.001342764 -0.000647807 0.000444657 10 1 -0.000067348 0.000072836 -0.000255088 11 1 -0.000028344 -0.000002573 0.000063731 12 1 -0.000074707 -0.000024725 0.000038024 13 6 -0.000258288 0.000161453 -0.000106498 14 1 -0.000096825 0.000028016 -0.000058498 15 1 -0.000037680 0.000067374 -0.000029551 16 6 -0.000090109 -0.000265106 -0.000192668 17 1 -0.000020512 -0.000111385 -0.000025558 18 1 -0.000027894 -0.000061780 -0.000100081 19 8 -0.001152564 0.000772488 0.000080604 20 6 0.003432670 0.001348506 -0.001894470 21 8 -0.000824641 -0.001032133 0.000939071 22 6 -0.001310063 -0.001706802 0.001244949 23 8 0.000883461 0.000985600 0.000040121 ------------------------------------------------------------------- Cartesian Forces: Max 0.003432670 RMS 0.000756020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001171565 RMS 0.000250159 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 DE= 4.32D-05 DEPred=-5.36D-05 R=-8.06D-01 Trust test=-8.06D-01 RLast= 1.12D-01 DXMaxT set to 6.00D-01 ITU= -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00377 0.00443 0.00617 0.00697 0.01063 Eigenvalues --- 0.01363 0.01784 0.02111 0.02446 0.03001 Eigenvalues --- 0.03473 0.03826 0.04524 0.04613 0.04697 Eigenvalues --- 0.04855 0.05012 0.05100 0.05166 0.05607 Eigenvalues --- 0.05672 0.06336 0.07633 0.07857 0.07923 Eigenvalues --- 0.08147 0.08250 0.08836 0.09454 0.10534 Eigenvalues --- 0.12231 0.14652 0.15999 0.16095 0.18550 Eigenvalues --- 0.21527 0.22815 0.23486 0.25266 0.26036 Eigenvalues --- 0.26874 0.27147 0.27443 0.27612 0.28830 Eigenvalues --- 0.29747 0.30897 0.31102 0.31267 0.31435 Eigenvalues --- 0.31462 0.31572 0.31581 0.31582 0.31582 Eigenvalues --- 0.31583 0.31591 0.32515 0.39428 0.52486 Eigenvalues --- 0.61880 0.93601 1.06709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-3.22260616D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35534 0.64466 Iteration 1 RMS(Cart)= 0.00382619 RMS(Int)= 0.00003971 Iteration 2 RMS(Cart)= 0.00004038 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84081 -0.00061 -0.00120 0.00046 -0.00073 2.84007 R2 2.53777 0.00117 0.00067 0.00132 0.00199 2.53976 R3 2.06705 -0.00010 -0.00035 0.00011 -0.00025 2.06680 R4 2.90176 0.00006 0.00001 0.00049 0.00050 2.90226 R5 2.11291 0.00000 -0.00003 0.00010 0.00007 2.11298 R6 2.90514 -0.00037 -0.00094 0.00047 -0.00047 2.90467 R7 2.84062 -0.00047 -0.00123 0.00071 -0.00052 2.84011 R8 2.90201 0.00017 -0.00044 0.00075 0.00031 2.90231 R9 2.11286 0.00001 -0.00005 0.00016 0.00011 2.11297 R10 2.90491 -0.00033 -0.00032 -0.00005 -0.00037 2.90454 R11 2.06708 -0.00011 -0.00032 0.00005 -0.00027 2.06681 R12 2.11876 0.00006 0.00029 -0.00016 0.00013 2.11889 R13 2.92705 -0.00003 0.00104 -0.00202 -0.00097 2.92608 R14 2.85663 -0.00045 0.00149 -0.00245 -0.00096 2.85567 R15 2.11870 0.00001 0.00026 -0.00011 0.00014 2.11884 R16 2.85701 -0.00049 0.00049 -0.00166 -0.00117 2.85584 R17 2.11521 -0.00005 -0.00026 0.00015 -0.00011 2.11510 R18 2.11512 0.00001 0.00004 0.00001 0.00005 2.11517 R19 2.88373 0.00037 -0.00054 0.00126 0.00073 2.88445 R20 2.11520 -0.00002 -0.00023 0.00014 -0.00009 2.11511 R21 2.11518 -0.00005 -0.00001 0.00002 0.00000 2.11518 R22 2.64285 -0.00042 0.00013 -0.00148 -0.00135 2.64149 R23 2.64003 0.00074 -0.00271 0.00494 0.00223 2.64226 R24 2.30553 -0.00075 0.00065 -0.00107 -0.00043 2.30510 R25 2.30598 -0.00086 0.00056 -0.00159 -0.00102 2.30496 A1 1.99449 -0.00008 0.00020 -0.00038 -0.00017 1.99432 A2 2.08883 -0.00003 -0.00076 0.00037 -0.00039 2.08844 A3 2.19981 0.00011 0.00060 -0.00002 0.00059 2.20039 A4 1.89639 0.00002 0.00036 -0.00040 -0.00004 1.89635 A5 1.95970 -0.00006 0.00024 -0.00043 -0.00019 1.95951 A6 1.87535 -0.00003 -0.00109 0.00035 -0.00074 1.87462 A7 1.92591 0.00010 0.00009 0.00012 0.00022 1.92613 A8 1.85938 -0.00006 0.00009 0.00051 0.00060 1.85999 A9 1.94336 0.00002 0.00027 -0.00011 0.00016 1.94352 A10 1.89684 -0.00003 -0.00024 0.00011 -0.00013 1.89671 A11 1.95951 -0.00003 0.00021 -0.00018 0.00003 1.95954 A12 1.87412 -0.00001 0.00001 0.00011 0.00012 1.87424 A13 1.92574 0.00003 0.00010 0.00026 0.00036 1.92609 A14 1.86027 0.00003 -0.00042 0.00016 -0.00026 1.86000 A15 1.94367 0.00001 0.00030 -0.00044 -0.00014 1.94353 A16 1.99441 -0.00005 0.00029 -0.00037 -0.00007 1.99435 A17 2.19990 0.00008 0.00053 -0.00002 0.00052 2.20042 A18 2.08887 -0.00002 -0.00086 0.00038 -0.00046 2.08841 A19 1.91219 0.00000 -0.00045 0.00076 0.00031 1.91250 A20 1.91262 0.00018 0.00026 0.00011 0.00038 1.91300 A21 1.97969 -0.00029 -0.00068 -0.00026 -0.00093 1.97877 A22 1.94371 -0.00017 0.00025 -0.00080 -0.00055 1.94316 A23 1.89788 0.00020 0.00034 0.00005 0.00039 1.89827 A24 1.81662 0.00007 0.00032 0.00005 0.00037 1.81699 A25 1.91294 -0.00006 -0.00024 0.00043 0.00019 1.91313 A26 1.91205 0.00005 -0.00033 0.00062 0.00029 1.91234 A27 1.97839 0.00024 0.00075 -0.00016 0.00058 1.97898 A28 1.94277 0.00004 0.00106 -0.00082 0.00024 1.94301 A29 1.81696 0.00001 -0.00072 0.00073 0.00000 1.81696 A30 1.89959 -0.00028 -0.00048 -0.00084 -0.00132 1.89827 A31 1.91173 -0.00008 -0.00054 -0.00016 -0.00070 1.91103 A32 1.90144 -0.00003 0.00025 -0.00066 -0.00041 1.90103 A33 1.92021 0.00001 0.00052 -0.00040 0.00012 1.92033 A34 1.87872 0.00000 0.00017 -0.00009 0.00008 1.87880 A35 1.92686 0.00003 -0.00046 0.00089 0.00042 1.92728 A36 1.92425 0.00007 0.00006 0.00041 0.00047 1.92473 A37 1.92044 0.00008 0.00018 -0.00015 0.00003 1.92047 A38 1.91115 -0.00006 -0.00006 -0.00017 -0.00023 1.91092 A39 1.90200 -0.00011 -0.00042 -0.00044 -0.00086 1.90113 A40 1.92633 0.00000 0.00012 0.00070 0.00082 1.92715 A41 1.92462 0.00008 -0.00015 0.00028 0.00013 1.92475 A42 1.87867 0.00001 0.00032 -0.00022 0.00009 1.87876 A43 1.91393 -0.00020 0.00165 -0.00243 -0.00079 1.91314 A44 1.93750 0.00025 -0.00018 0.00133 0.00116 1.93866 A45 2.32268 0.00006 0.00017 -0.00005 0.00012 2.32280 A46 2.02144 -0.00025 0.00096 -0.00093 0.00003 2.02147 A47 1.93873 -0.00012 -0.00065 0.00041 -0.00022 1.93851 A48 2.32414 -0.00020 0.00064 -0.00147 -0.00080 2.32333 A49 2.02031 0.00032 -0.00036 0.00106 0.00074 2.02105 D1 -1.00324 0.00017 0.00431 -0.00127 0.00304 -1.00020 D2 -3.13847 0.00007 0.00378 -0.00086 0.00292 -3.13555 D3 1.00210 0.00010 0.00404 -0.00069 0.00335 1.00544 D4 2.14918 0.00004 -0.00172 0.00142 -0.00030 2.14888 D5 0.01395 -0.00006 -0.00225 0.00183 -0.00042 0.01353 D6 -2.12867 -0.00003 -0.00199 0.00200 0.00001 -2.12866 D7 0.00577 -0.00015 -0.00611 0.00145 -0.00466 0.00111 D8 -3.13803 0.00003 0.00303 -0.00132 0.00170 -3.13632 D9 3.13574 -0.00001 0.00037 -0.00145 -0.00108 3.13466 D10 -0.00806 0.00017 0.00951 -0.00422 0.00529 -0.00278 D11 3.08636 -0.00006 0.00153 0.00049 0.00202 3.08838 D12 0.94893 0.00003 0.00134 0.00092 0.00226 0.95119 D13 -1.07267 0.00000 0.00118 0.00094 0.00212 -1.07055 D14 -1.04123 -0.00005 0.00214 -0.00024 0.00190 -1.03933 D15 3.10452 0.00004 0.00195 0.00019 0.00214 3.10666 D16 1.08293 0.00001 0.00179 0.00021 0.00200 1.08493 D17 1.07065 -0.00001 0.00258 0.00001 0.00259 1.07324 D18 -1.06678 0.00009 0.00238 0.00045 0.00283 -1.06396 D19 -3.08837 0.00006 0.00222 0.00046 0.00268 -3.08569 D20 -0.96137 -0.00008 0.00105 -0.00060 0.00045 -0.96092 D21 -3.08158 -0.00009 0.00083 -0.00126 -0.00043 -3.08201 D22 1.15087 -0.00001 0.00072 -0.00064 0.00009 1.15096 D23 1.06846 -0.00010 0.00099 -0.00064 0.00035 1.06881 D24 -1.05175 -0.00012 0.00077 -0.00130 -0.00053 -1.05229 D25 -3.10249 -0.00003 0.00066 -0.00067 -0.00002 -3.10250 D26 -3.11404 0.00000 0.00132 -0.00023 0.00109 -3.11296 D27 1.04893 -0.00002 0.00109 -0.00089 0.00020 1.04913 D28 -1.00180 0.00007 0.00099 -0.00027 0.00072 -1.00108 D29 0.99586 0.00012 0.00386 -0.00125 0.00261 0.99847 D30 -2.14367 -0.00005 -0.00464 0.00133 -0.00331 -2.14699 D31 3.13106 0.00012 0.00395 -0.00096 0.00299 3.13405 D32 -0.00848 -0.00005 -0.00455 0.00162 -0.00293 -0.01141 D33 -1.01009 0.00011 0.00447 -0.00155 0.00292 -1.00717 D34 2.13356 -0.00007 -0.00403 0.00103 -0.00300 2.13055 D35 -0.95306 -0.00006 0.00205 0.00016 0.00221 -0.95085 D36 -3.08945 -0.00011 0.00110 0.00050 0.00160 -3.08785 D37 1.06837 0.00006 0.00144 0.00125 0.00269 1.07106 D38 -3.10860 -0.00003 0.00189 0.00014 0.00203 -3.10657 D39 1.03820 -0.00008 0.00094 0.00048 0.00142 1.03962 D40 -1.08717 0.00009 0.00128 0.00123 0.00251 -1.08466 D41 1.06188 -0.00007 0.00173 0.00043 0.00216 1.06404 D42 -1.07450 -0.00012 0.00078 0.00077 0.00155 -1.07295 D43 3.08332 0.00004 0.00112 0.00152 0.00264 3.08596 D44 3.08122 0.00004 0.00012 0.00110 0.00122 3.08244 D45 -1.15117 -0.00003 0.00016 0.00052 0.00068 -1.15049 D46 0.96013 0.00005 0.00072 0.00036 0.00108 0.96121 D47 1.05102 0.00007 0.00060 0.00084 0.00144 1.05247 D48 3.10183 0.00000 0.00064 0.00025 0.00090 3.10273 D49 -1.07006 0.00008 0.00120 0.00010 0.00130 -1.06876 D50 -1.05018 0.00001 0.00058 0.00067 0.00125 -1.04893 D51 1.00063 -0.00006 0.00062 0.00009 0.00071 1.00133 D52 3.11192 0.00002 0.00117 -0.00007 0.00111 3.11303 D53 0.00378 0.00001 -0.00342 -0.00035 -0.00377 0.00001 D54 2.12176 0.00007 -0.00330 0.00018 -0.00312 2.11864 D55 -2.11781 -0.00024 -0.00377 -0.00079 -0.00456 -2.12236 D56 -2.11477 0.00000 -0.00320 -0.00086 -0.00405 -2.11883 D57 0.00321 0.00005 -0.00308 -0.00033 -0.00341 -0.00020 D58 2.04683 -0.00025 -0.00355 -0.00130 -0.00484 2.04198 D59 2.12654 -0.00019 -0.00390 -0.00056 -0.00446 2.12208 D60 -2.03866 -0.00014 -0.00378 -0.00003 -0.00381 -2.04247 D61 0.00495 -0.00045 -0.00425 -0.00101 -0.00525 -0.00029 D62 2.09886 0.00032 -0.00254 -0.00011 -0.00266 2.09620 D63 -1.04733 -0.00032 -0.02475 -0.00107 -0.02582 -1.07315 D64 -2.05219 0.00027 -0.00333 0.00073 -0.00260 -2.05479 D65 1.08480 -0.00037 -0.02554 -0.00023 -0.02576 1.05904 D66 0.02128 0.00021 -0.00271 -0.00015 -0.00286 0.01842 D67 -3.12491 -0.00043 -0.02492 -0.00111 -0.02602 3.13225 D68 -2.10737 0.00049 0.01046 0.00093 0.01141 -2.09596 D69 1.09851 -0.00068 -0.02064 -0.00611 -0.02675 1.07176 D70 -0.02987 0.00056 0.01011 0.00183 0.01195 -0.01792 D71 -3.10717 -0.00062 -0.02100 -0.00522 -0.02621 -3.13338 D72 2.04350 0.00048 0.01073 0.00086 0.01160 2.05510 D73 -1.03380 -0.00070 -0.02037 -0.00618 -0.02655 -1.06036 D74 0.00196 -0.00004 -0.00237 0.00042 -0.00195 0.00001 D75 2.11308 -0.00007 -0.00225 0.00056 -0.00169 2.11140 D76 -2.09666 0.00000 -0.00187 0.00089 -0.00098 -2.09764 D77 -2.11007 0.00004 -0.00173 0.00031 -0.00142 -2.11149 D78 0.00105 0.00001 -0.00160 0.00044 -0.00116 -0.00011 D79 2.07449 0.00007 -0.00123 0.00078 -0.00045 2.07404 D80 2.09951 -0.00003 -0.00169 -0.00039 -0.00208 2.09743 D81 -2.07255 -0.00005 -0.00156 -0.00025 -0.00182 -2.07437 D82 0.00089 0.00001 -0.00119 0.00008 -0.00111 -0.00022 D83 0.04481 -0.00045 -0.01225 -0.00210 -0.01433 0.03048 D84 3.13425 0.00051 0.01298 0.00364 0.01662 -3.13231 D85 -0.04134 0.00015 0.00928 0.00139 0.01066 -0.03069 D86 3.10398 0.00066 0.02723 0.00218 0.02944 3.13341 Item Value Threshold Converged? Maximum Force 0.001172 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.021399 0.001800 NO RMS Displacement 0.003831 0.001200 NO Predicted change in Energy=-7.744099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037223 -0.917518 0.200715 2 6 0 2.532427 -1.032857 0.101837 3 6 0 1.654864 1.392573 0.114639 4 6 0 0.580016 0.346284 0.208177 5 1 0 0.427668 -1.823275 0.265817 6 1 0 -0.467877 0.651654 0.277981 7 6 0 2.997794 -0.309677 -1.170623 8 1 0 4.117075 -0.338189 -1.230969 9 6 0 2.470960 1.146337 -1.162919 10 1 0 3.312749 1.884870 -1.219002 11 1 0 1.237708 2.429977 0.115814 12 1 0 2.875658 -2.096970 0.092108 13 6 0 2.613272 1.173338 1.296084 14 1 0 3.464251 1.896983 1.225953 15 1 0 2.067116 1.383247 2.250274 16 6 0 3.132580 -0.261973 1.288510 17 1 0 4.249341 -0.272775 1.214384 18 1 0 2.850595 -0.781591 2.238946 19 8 0 1.675827 0.045969 -3.141324 20 6 0 1.650277 1.247721 -2.427856 21 8 0 1.012752 2.154470 -2.937064 22 6 0 2.427420 -0.901010 -2.438922 23 8 0 2.516288 -2.000438 -2.959597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502902 0.000000 3 C 2.392782 2.579339 0.000000 4 C 1.343983 2.392749 1.502920 0.000000 5 H 1.093705 2.254254 3.445365 2.175665 0.000000 6 H 2.175682 3.445348 2.254256 1.093710 2.631999 7 C 2.468578 1.535810 2.520518 2.859550 3.310572 8 H 3.445407 2.184044 3.296768 3.879489 4.249420 9 C 2.859125 2.520372 1.535838 2.468938 3.877489 10 H 3.879045 3.296460 2.183927 3.445565 4.927344 11 H 3.354568 3.696987 1.118137 2.186976 4.332299 12 H 2.186949 1.118140 3.696992 3.354539 2.469360 13 C 2.838211 2.509991 1.537018 2.449835 3.849416 14 H 3.855255 3.273514 2.182506 3.429191 4.897246 15 H 3.248829 3.266474 2.175080 2.730736 4.111890 16 C 2.450217 1.537088 2.509809 2.837725 3.286353 17 H 3.429420 2.182493 3.273244 3.854819 4.231904 18 H 2.731516 2.175224 3.266411 3.248331 3.293769 19 O 3.536289 3.523595 3.523503 3.536969 4.081737 20 C 3.460272 3.518320 2.546623 2.984413 4.263996 21 O 4.391283 4.658689 3.210247 3.653675 5.140353 22 C 2.983388 2.546344 3.518244 3.460604 3.487864 23 O 3.653481 3.210741 4.658916 4.392158 3.846689 6 7 8 9 10 6 H 0.000000 7 C 3.877303 0.000000 8 H 4.927322 1.121270 0.000000 9 C 3.310236 1.548415 2.217689 0.000000 10 H 4.249107 2.217559 2.364122 1.121242 0.000000 11 H 2.469362 3.501218 4.215131 2.191757 2.526792 12 H 4.332286 2.191763 2.526848 3.501130 4.214867 13 C 3.286665 2.903762 3.306377 2.463265 2.705773 14 H 4.232154 3.290973 3.385060 2.693846 2.449675 15 H 3.294140 3.928700 4.391437 3.445156 3.720094 16 C 3.849568 2.463286 2.706070 2.903547 3.305906 17 H 4.897301 2.693694 2.449800 3.290606 3.384376 18 H 4.112399 3.445219 3.720334 3.928577 4.391014 19 O 4.080927 2.399529 3.123576 2.399403 3.123522 20 C 3.487611 2.412867 3.167451 1.511247 2.151999 21 O 3.845417 3.623910 4.331389 2.508045 2.883471 22 C 4.263223 1.511153 2.151941 2.412822 3.167513 23 O 5.140111 2.508177 2.883357 3.623852 4.331240 11 12 13 14 15 11 H 0.000000 12 H 4.814218 0.000000 13 C 2.205529 3.494755 0.000000 14 H 2.544403 4.193292 1.119261 0.000000 15 H 2.517832 4.174126 1.119297 1.806971 0.000000 16 C 3.494618 2.205583 1.526387 2.185180 2.183335 17 H 4.193049 2.544444 2.185094 2.307454 2.928750 18 H 4.174119 2.517888 2.183359 2.928735 2.302280 19 O 4.060098 4.060401 4.673366 5.069302 5.568729 20 C 2.835173 4.363340 3.847158 4.130662 4.698620 21 O 3.073528 5.542656 4.630748 4.838063 5.349294 22 C 4.363207 2.835022 4.276416 4.726002 5.228404 23 O 5.542698 3.074308 5.309716 5.797185 6.228470 16 17 18 19 20 16 C 0.000000 17 H 1.119270 0.000000 18 H 1.119306 1.806962 0.000000 19 O 4.673370 5.069197 5.568863 0.000000 20 C 4.276422 4.725776 5.228567 1.397818 0.000000 21 O 5.309270 5.796684 6.228098 2.219723 1.219805 22 C 3.846995 4.130462 4.698488 1.398224 2.284977 23 O 4.631252 4.838431 5.349972 2.219725 3.403419 21 22 23 21 O 0.000000 22 C 3.403732 0.000000 23 O 4.418641 1.219730 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 -0.993473 0.672092 1.457857 2 6 0 -1.073671 1.289801 0.090115 3 6 0 -1.073946 -1.289537 0.090032 4 6 0 -0.994408 -0.671891 1.457861 5 1 0 -0.948106 1.316058 2.340715 6 1 0 -0.947486 -1.315941 2.340583 7 6 0 0.103100 0.774321 -0.751432 8 1 0 0.027244 1.182283 -1.793093 9 6 0 0.102918 -0.774094 -0.751457 10 1 0 0.026759 -1.181838 -1.793153 11 1 0 -1.064689 -2.406976 0.128423 12 1 0 -1.064364 2.407241 0.128581 13 6 0 -2.354201 -0.763013 -0.577908 14 1 0 -2.416970 -1.153563 -1.624940 15 1 0 -3.241948 -1.150873 -0.017287 16 6 0 -2.354038 0.763374 -0.577847 17 1 0 -2.416612 1.153892 -1.624912 18 1 0 -3.241825 1.151407 -0.017390 19 8 0 2.205188 -0.000344 0.108138 20 6 0 1.453749 -1.142532 -0.182793 21 8 0 2.001214 -2.209617 0.039770 22 6 0 1.453756 1.142445 -0.182401 23 8 0 2.002257 2.209024 0.039631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073384 0.8808180 0.6588558 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0941780840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001072 -0.000059 0.001065 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170197835 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9966 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 0.000194894 0.000087957 0.000211649 2 6 -0.000074307 0.000091702 0.000054548 3 6 -0.000019730 -0.000126696 0.000077625 4 6 0.000172048 0.000059725 -0.000215781 5 1 -0.000020158 0.000070729 -0.000059499 6 1 0.000039440 -0.000067149 0.000053370 7 6 -0.000052479 -0.000131391 0.000063600 8 1 0.000021541 0.000014580 0.000000862 9 6 -0.000095224 0.000073926 0.000031828 10 1 0.000037940 0.000021657 -0.000000638 11 1 -0.000016265 -0.000026428 0.000010682 12 1 -0.000026361 0.000014590 0.000018938 13 6 -0.000077543 -0.000036926 -0.000069112 14 1 -0.000010004 -0.000011122 -0.000003607 15 1 0.000013853 0.000000214 -0.000015150 16 6 -0.000088130 -0.000048881 -0.000088821 17 1 -0.000015397 -0.000006918 -0.000004227 18 1 0.000002723 0.000009829 -0.000031597 19 8 0.000040166 -0.000175055 -0.000015346 20 6 -0.000048523 0.000164601 0.000142208 21 8 -0.000000550 0.000003682 -0.000041981 22 6 0.000051115 0.000117440 -0.000097963 23 8 -0.000029051 -0.000100065 -0.000021588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215781 RMS 0.000078532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212351 RMS 0.000041298 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 DE= -7.60D-05 DEPred=-7.74D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 8.03D-02 DXNew= 1.0091D+00 2.4097D-01 Trust test= 9.82D-01 RLast= 8.03D-02 DXMaxT set to 6.00D-01 ITU= 1 -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00378 0.00451 0.00622 0.00698 0.01091 Eigenvalues --- 0.01334 0.01783 0.02115 0.02849 0.03175 Eigenvalues --- 0.03474 0.03833 0.04523 0.04623 0.04681 Eigenvalues --- 0.04859 0.05015 0.05099 0.05163 0.05603 Eigenvalues --- 0.05680 0.06312 0.07642 0.07909 0.07926 Eigenvalues --- 0.08186 0.08262 0.08860 0.09450 0.10546 Eigenvalues --- 0.12231 0.14926 0.15998 0.16133 0.18578 Eigenvalues --- 0.21632 0.22878 0.23594 0.25266 0.26144 Eigenvalues --- 0.26966 0.27160 0.27499 0.27675 0.29016 Eigenvalues --- 0.29778 0.30877 0.31193 0.31392 0.31460 Eigenvalues --- 0.31561 0.31565 0.31581 0.31582 0.31582 Eigenvalues --- 0.31585 0.31715 0.32197 0.40915 0.53597 Eigenvalues --- 0.65310 0.93166 1.07431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.81785216D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89939 0.03287 0.06774 Iteration 1 RMS(Cart)= 0.00060885 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84007 -0.00020 -0.00005 -0.00059 -0.00064 2.83943 R2 2.53976 -0.00013 -0.00013 -0.00004 -0.00017 2.53959 R3 2.06680 -0.00005 -0.00001 -0.00012 -0.00013 2.06667 R4 2.90226 -0.00004 -0.00005 0.00010 0.00005 2.90231 R5 2.11298 -0.00002 -0.00001 -0.00006 -0.00007 2.11291 R6 2.90467 -0.00017 -0.00005 -0.00057 -0.00062 2.90405 R7 2.84011 -0.00021 -0.00008 -0.00058 -0.00065 2.83945 R8 2.90231 -0.00008 -0.00008 -0.00019 -0.00027 2.90205 R9 2.11297 -0.00002 -0.00002 -0.00003 -0.00005 2.11292 R10 2.90454 -0.00012 0.00000 -0.00026 -0.00025 2.90429 R11 2.06681 -0.00005 -0.00001 -0.00014 -0.00015 2.06667 R12 2.11889 0.00002 0.00002 0.00003 0.00004 2.11894 R13 2.92608 0.00008 0.00021 0.00004 0.00025 2.92633 R14 2.85567 0.00005 0.00025 -0.00032 -0.00006 2.85560 R15 2.11884 0.00004 0.00001 0.00009 0.00011 2.11895 R16 2.85584 -0.00001 0.00017 -0.00030 -0.00014 2.85571 R17 2.11510 -0.00001 -0.00002 -0.00002 -0.00003 2.11506 R18 2.11517 -0.00002 0.00000 -0.00006 -0.00006 2.11511 R19 2.88445 -0.00004 -0.00013 0.00011 -0.00002 2.88444 R20 2.11511 -0.00002 -0.00001 -0.00002 -0.00003 2.11508 R21 2.11518 -0.00003 0.00000 -0.00009 -0.00010 2.11509 R22 2.64149 0.00016 0.00015 0.00013 0.00028 2.64177 R23 2.64226 -0.00006 -0.00051 0.00056 0.00006 2.64232 R24 2.30510 0.00002 0.00011 -0.00019 -0.00008 2.30501 R25 2.30496 0.00010 0.00016 -0.00013 0.00004 2.30499 A1 1.99432 0.00004 0.00004 0.00012 0.00015 1.99448 A2 2.08844 0.00004 -0.00004 0.00029 0.00024 2.08868 A3 2.20039 -0.00007 0.00000 -0.00037 -0.00037 2.20002 A4 1.89635 -0.00001 0.00004 0.00037 0.00041 1.89676 A5 1.95951 0.00002 0.00004 -0.00016 -0.00011 1.95940 A6 1.87462 -0.00004 -0.00004 -0.00058 -0.00062 1.87400 A7 1.92613 0.00000 -0.00001 0.00024 0.00023 1.92636 A8 1.85999 0.00004 -0.00005 0.00009 0.00004 1.86003 A9 1.94352 -0.00001 0.00001 0.00004 0.00005 1.94357 A10 1.89671 -0.00001 -0.00001 -0.00052 -0.00053 1.89618 A11 1.95954 0.00002 0.00002 -0.00016 -0.00014 1.95940 A12 1.87424 -0.00003 -0.00001 0.00032 0.00031 1.87455 A13 1.92609 -0.00001 -0.00003 0.00027 0.00024 1.92633 A14 1.86000 0.00003 -0.00002 0.00010 0.00008 1.86008 A15 1.94353 0.00001 0.00005 0.00000 0.00004 1.94357 A16 1.99435 0.00003 0.00004 0.00007 0.00011 1.99445 A17 2.20042 -0.00007 0.00000 -0.00039 -0.00039 2.20002 A18 2.08841 0.00004 -0.00004 0.00030 0.00025 2.08866 A19 1.91250 0.00001 -0.00008 -0.00001 -0.00009 1.91241 A20 1.91300 -0.00004 -0.00001 0.00014 0.00013 1.91313 A21 1.97877 0.00003 0.00002 0.00025 0.00028 1.97904 A22 1.94316 0.00001 0.00008 -0.00038 -0.00030 1.94286 A23 1.89827 -0.00002 0.00000 -0.00003 -0.00003 1.89824 A24 1.81699 0.00001 0.00000 0.00002 0.00001 1.81701 A25 1.91313 -0.00002 -0.00004 -0.00016 -0.00020 1.91293 A26 1.91234 0.00001 -0.00006 0.00029 0.00022 1.91256 A27 1.97898 0.00000 0.00002 -0.00013 -0.00011 1.97887 A28 1.94301 0.00001 0.00009 -0.00011 -0.00003 1.94298 A29 1.81696 0.00001 -0.00008 0.00011 0.00003 1.81699 A30 1.89827 0.00000 0.00008 -0.00001 0.00007 1.89834 A31 1.91103 0.00000 0.00001 -0.00020 -0.00018 1.91084 A32 1.90103 0.00000 0.00007 -0.00006 0.00001 1.90104 A33 1.92033 0.00000 0.00004 0.00019 0.00023 1.92056 A34 1.87880 0.00000 0.00001 -0.00006 -0.00005 1.87874 A35 1.92728 0.00001 -0.00009 0.00002 -0.00007 1.92720 A36 1.92473 -0.00001 -0.00004 0.00011 0.00007 1.92479 A37 1.92047 0.00001 0.00002 -0.00014 -0.00012 1.92035 A38 1.91092 -0.00001 0.00002 0.00001 0.00003 1.91095 A39 1.90113 -0.00001 0.00004 -0.00020 -0.00016 1.90097 A40 1.92715 0.00002 -0.00007 0.00027 0.00020 1.92735 A41 1.92475 -0.00001 -0.00003 0.00004 0.00001 1.92476 A42 1.87876 0.00000 0.00002 0.00001 0.00003 1.87880 A43 1.91314 0.00004 0.00025 -0.00022 0.00003 1.91317 A44 1.93866 -0.00004 -0.00014 0.00007 -0.00006 1.93860 A45 2.32280 0.00005 0.00001 0.00020 0.00021 2.32301 A46 2.02147 -0.00001 0.00010 -0.00028 -0.00017 2.02129 A47 1.93851 -0.00001 -0.00005 0.00002 -0.00002 1.93849 A48 2.32333 0.00001 0.00015 -0.00018 -0.00003 2.32330 A49 2.02105 0.00000 -0.00011 0.00020 0.00009 2.02114 D1 -1.00020 0.00001 0.00015 0.00251 0.00265 -0.99754 D2 -3.13555 0.00001 0.00010 0.00205 0.00215 -3.13340 D3 1.00544 0.00003 0.00009 0.00250 0.00259 1.00804 D4 2.14888 -0.00002 -0.00015 -0.00260 -0.00275 2.14613 D5 0.01353 -0.00003 -0.00019 -0.00305 -0.00325 0.01028 D6 -2.12866 0.00000 -0.00021 -0.00260 -0.00281 -2.13148 D7 0.00111 -0.00004 -0.00017 -0.00340 -0.00357 -0.00246 D8 -3.13632 0.00001 0.00015 0.00245 0.00259 -3.13373 D9 3.13466 0.00000 0.00015 0.00209 0.00224 3.13690 D10 -0.00278 0.00005 0.00047 0.00794 0.00840 0.00563 D11 3.08838 -0.00003 -0.00004 -0.00050 -0.00054 3.08784 D12 0.95119 -0.00002 -0.00009 -0.00010 -0.00019 0.95100 D13 -1.07055 -0.00003 -0.00009 -0.00037 -0.00046 -1.07100 D14 -1.03933 -0.00001 0.00003 -0.00029 -0.00026 -1.03959 D15 3.10666 0.00000 -0.00001 0.00010 0.00009 3.10675 D16 1.08493 -0.00001 -0.00001 -0.00016 -0.00018 1.08475 D17 1.07324 0.00000 0.00001 -0.00005 -0.00004 1.07319 D18 -1.06396 0.00001 -0.00003 0.00034 0.00031 -1.06365 D19 -3.08569 0.00001 -0.00004 0.00007 0.00004 -3.08565 D20 -0.96092 0.00002 0.00007 0.00006 0.00012 -0.96080 D21 -3.08201 0.00000 0.00013 -0.00020 -0.00007 -3.08209 D22 1.15096 0.00001 0.00007 -0.00011 -0.00004 1.15092 D23 1.06881 0.00001 0.00007 0.00025 0.00032 1.06912 D24 -1.05229 -0.00001 0.00013 -0.00001 0.00012 -1.05216 D25 -3.10250 0.00000 0.00007 0.00009 0.00016 -3.10234 D26 -3.11296 0.00003 0.00003 0.00062 0.00065 -3.11231 D27 1.04913 0.00001 0.00009 0.00036 0.00045 1.04959 D28 -1.00108 0.00001 0.00003 0.00045 0.00049 -1.00060 D29 0.99847 0.00005 0.00014 0.00252 0.00266 1.00113 D30 -2.14699 0.00000 -0.00015 -0.00292 -0.00308 -2.15006 D31 3.13405 0.00004 0.00011 0.00238 0.00250 3.13655 D32 -0.01141 -0.00001 -0.00018 -0.00306 -0.00324 -0.01465 D33 -1.00717 0.00003 0.00018 0.00250 0.00267 -1.00450 D34 2.13055 -0.00001 -0.00012 -0.00294 -0.00306 2.12749 D35 -0.95085 0.00002 -0.00001 0.00002 0.00001 -0.95084 D36 -3.08785 0.00002 -0.00005 0.00007 0.00003 -3.08782 D37 1.07106 0.00001 -0.00012 -0.00003 -0.00015 1.07091 D38 -3.10657 0.00001 -0.00001 0.00039 0.00038 -3.10619 D39 1.03962 0.00001 -0.00004 0.00045 0.00040 1.04002 D40 -1.08466 0.00001 -0.00012 0.00034 0.00022 -1.08443 D41 1.06404 -0.00001 -0.00004 0.00018 0.00015 1.06419 D42 -1.07295 -0.00001 -0.00007 0.00024 0.00016 -1.07279 D43 3.08596 -0.00001 -0.00015 0.00013 -0.00001 3.08594 D44 3.08244 -0.00001 -0.00011 -0.00002 -0.00013 3.08231 D45 -1.15049 -0.00001 -0.00005 -0.00024 -0.00030 -1.15078 D46 0.96121 -0.00002 -0.00003 -0.00003 -0.00007 0.96114 D47 1.05247 0.00000 -0.00008 0.00038 0.00030 1.05276 D48 3.10273 0.00000 -0.00002 0.00016 0.00013 3.10286 D49 -1.06876 -0.00001 0.00000 0.00037 0.00036 -1.06840 D50 -1.04893 -0.00001 -0.00007 0.00000 -0.00007 -1.04900 D51 1.00133 -0.00001 -0.00001 -0.00023 -0.00023 1.00110 D52 3.11303 -0.00002 0.00001 -0.00002 -0.00001 3.11302 D53 0.00001 -0.00001 0.00002 -0.00062 -0.00060 -0.00059 D54 2.11864 -0.00001 -0.00003 -0.00044 -0.00047 2.11817 D55 -2.12236 0.00000 0.00006 -0.00045 -0.00039 -2.12275 D56 -2.11883 0.00000 0.00007 -0.00045 -0.00038 -2.11921 D57 -0.00020 0.00000 0.00002 -0.00027 -0.00025 -0.00045 D58 2.04198 0.00001 0.00011 -0.00028 -0.00017 2.04182 D59 2.12208 0.00001 0.00004 -0.00024 -0.00020 2.12188 D60 -2.04247 0.00001 -0.00001 -0.00006 -0.00007 -2.04255 D61 -0.00029 0.00002 0.00008 -0.00007 0.00001 -0.00028 D62 2.09620 -0.00004 0.00000 0.00044 0.00044 2.09665 D63 -1.07315 0.00000 0.00000 0.00230 0.00230 -1.07086 D64 -2.05479 -0.00002 -0.00009 0.00058 0.00049 -2.05430 D65 1.05904 0.00002 -0.00009 0.00244 0.00234 1.06138 D66 0.01842 -0.00001 0.00000 0.00013 0.00013 0.01856 D67 3.13225 0.00003 0.00000 0.00199 0.00199 3.13424 D68 -2.09596 0.00001 -0.00005 0.00018 0.00013 -2.09583 D69 1.07176 0.00002 0.00052 0.00084 0.00136 1.07313 D70 -0.01792 -0.00001 -0.00014 -0.00001 -0.00015 -0.01807 D71 -3.13338 0.00000 0.00043 0.00065 0.00108 -3.13230 D72 2.05510 0.00000 -0.00004 -0.00009 -0.00013 2.05497 D73 -1.06036 0.00001 0.00053 0.00057 0.00110 -1.05926 D74 0.00001 0.00000 -0.00005 -0.00066 -0.00071 -0.00070 D75 2.11140 0.00000 -0.00007 -0.00056 -0.00062 2.11077 D76 -2.09764 0.00001 -0.00010 -0.00035 -0.00045 -2.09809 D77 -2.11149 -0.00001 -0.00004 -0.00055 -0.00059 -2.11208 D78 -0.00011 0.00000 -0.00005 -0.00044 -0.00050 -0.00061 D79 2.07404 0.00000 -0.00008 -0.00023 -0.00032 2.07372 D80 2.09743 -0.00001 0.00003 -0.00055 -0.00052 2.09692 D81 -2.07437 0.00000 0.00002 -0.00045 -0.00043 -2.07479 D82 -0.00022 0.00000 -0.00001 -0.00024 -0.00025 -0.00047 D83 0.03048 0.00001 0.00015 0.00009 0.00024 0.03072 D84 -3.13231 0.00000 -0.00031 -0.00044 -0.00075 -3.13306 D85 -0.03069 0.00000 -0.00010 -0.00013 -0.00023 -0.03092 D86 3.13341 -0.00003 -0.00010 -0.00163 -0.00173 3.13168 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003207 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-1.141228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037848 -0.917436 0.202098 2 6 0 2.532631 -1.032829 0.102063 3 6 0 1.654776 1.392484 0.114417 4 6 0 0.580334 0.346171 0.206785 5 1 0 0.427934 -1.823020 0.265012 6 1 0 -0.467447 0.651052 0.279148 7 6 0 2.997649 -0.309719 -1.170598 8 1 0 4.116951 -0.338095 -1.231059 9 6 0 2.471030 1.146512 -1.162921 10 1 0 3.313022 1.884910 -1.218870 11 1 0 1.237270 2.429720 0.115813 12 1 0 2.875697 -2.096960 0.092508 13 6 0 2.612809 1.173136 1.295970 14 1 0 3.463521 1.897099 1.226158 15 1 0 2.066385 1.382743 2.250036 16 6 0 3.132760 -0.261933 1.288312 17 1 0 4.249489 -0.272459 1.213949 18 1 0 2.851075 -0.781705 2.238693 19 8 0 1.676029 0.046244 -3.141446 20 6 0 1.650467 1.248083 -2.427835 21 8 0 1.013883 2.155059 -2.937709 22 6 0 2.427278 -0.900948 -2.438906 23 8 0 2.514591 -2.000960 -2.958654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502563 0.000000 3 C 2.392493 2.579326 0.000000 4 C 1.343892 2.392503 1.502574 0.000000 5 H 1.093634 2.254042 3.444893 2.175317 0.000000 6 H 2.175317 3.444891 2.254038 1.093633 2.631147 7 C 2.468691 1.535837 2.520330 2.858459 3.309757 8 H 3.445352 2.184019 3.296591 3.878566 4.248774 9 C 2.859576 2.520616 1.535697 2.468071 3.877029 10 H 3.879267 3.296524 2.184013 3.444966 4.926904 11 H 3.354202 3.696944 1.118111 2.186554 4.331637 12 H 2.186544 1.118106 3.696938 3.354197 2.469078 13 C 2.836820 2.509606 1.536883 2.449724 3.848831 14 H 3.854114 3.273320 2.182238 3.428887 4.896721 15 H 3.246962 3.265909 2.174945 2.730879 4.111175 16 C 2.449123 1.536757 2.509893 2.838022 3.286369 17 H 3.428480 2.182214 3.273155 3.854839 4.231904 18 H 2.730189 2.174778 3.266616 3.249156 3.294141 19 O 3.537689 3.523991 3.523274 3.535697 4.081157 20 C 3.461405 3.518686 2.546354 2.983263 4.263530 21 O 4.393085 4.659339 3.210567 3.653476 5.140610 22 C 2.984241 2.546569 3.517961 3.459218 3.486942 23 O 3.653101 3.210232 4.658166 4.389804 3.844194 6 7 8 9 10 6 H 0.000000 7 C 3.877078 0.000000 8 H 4.927051 1.121292 0.000000 9 C 3.310542 1.548546 2.217601 0.000000 10 H 4.249518 2.217698 2.363937 1.121299 0.000000 11 H 2.469088 3.501187 4.215142 2.191791 2.527240 12 H 4.331629 2.191926 2.527083 3.501424 4.215003 13 C 3.285495 2.903604 3.306377 2.463119 2.705797 14 H 4.231072 3.291127 3.385406 2.693718 2.449686 15 H 3.292427 3.928411 4.391369 3.444970 3.720159 16 C 3.848824 2.463083 2.705857 2.903472 3.305660 17 H 4.896551 2.693428 2.449477 3.290275 3.383759 18 H 4.111593 3.444927 3.720001 3.928541 4.390783 19 O 4.081757 2.399507 3.123363 2.399412 3.123578 20 C 3.488519 2.412942 3.167298 1.511175 2.152030 21 O 3.847667 3.623968 4.330993 2.508051 2.883301 22 C 4.263326 1.511119 2.151904 2.412912 3.167654 23 O 5.138976 2.508144 2.883967 3.623967 4.331781 11 12 13 14 15 11 H 0.000000 12 H 4.814127 0.000000 13 C 2.205421 3.494418 0.000000 14 H 2.544158 4.193234 1.119244 0.000000 15 H 2.517637 4.173517 1.119266 1.806897 0.000000 16 C 3.494658 2.205301 1.526378 2.185105 2.183352 17 H 4.192987 2.544354 2.185221 2.307570 2.929012 18 H 4.174234 2.517263 2.183323 2.928534 2.302325 19 O 4.059951 4.060910 4.673126 5.069197 5.568365 20 C 2.834986 4.363786 3.846875 4.130382 4.698255 21 O 3.073978 5.543305 4.630851 4.837877 5.349479 22 C 4.363033 2.835416 4.276160 4.726051 5.227969 23 O 5.542096 3.073956 5.309082 5.797240 6.227422 16 17 18 19 20 16 C 0.000000 17 H 1.119252 0.000000 18 H 1.119256 1.806930 0.000000 19 O 4.673307 5.068899 5.568854 0.000000 20 C 4.276341 4.725416 5.228574 1.397966 0.000000 21 O 5.309496 5.796401 6.228563 2.219695 1.219761 22 C 3.846843 4.130230 4.698272 1.398253 2.285146 23 O 4.630666 4.838203 5.349039 2.219830 3.403639 21 22 23 21 O 0.000000 22 C 3.403773 0.000000 23 O 4.418717 1.219749 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 -0.995259 0.672652 1.457036 2 6 0 -1.074540 1.289415 0.089186 3 6 0 -1.073089 -1.289911 0.090906 4 6 0 -0.992751 -0.671238 1.457843 5 1 0 -0.948003 1.316896 2.339505 6 1 0 -0.948059 -1.314251 2.341342 7 6 0 0.102731 0.773944 -0.751717 8 1 0 0.026796 1.181124 -1.793703 9 6 0 0.103288 -0.774601 -0.751091 10 1 0 0.027182 -1.182813 -1.792667 11 1 0 -1.063464 -2.407283 0.130378 12 1 0 -1.065924 2.406842 0.127163 13 6 0 -2.353647 -0.764425 -0.576961 14 1 0 -2.416514 -1.156026 -1.623576 15 1 0 -3.241045 -1.152183 -0.015780 16 6 0 -2.354224 0.761952 -0.578508 17 1 0 -2.416748 1.151543 -1.625902 18 1 0 -3.242180 1.150141 -0.018527 19 8 0 2.205276 0.000628 0.107888 20 6 0 1.454245 -1.142182 -0.182364 21 8 0 2.002759 -2.208761 0.039805 22 6 0 1.453209 1.142963 -0.182933 23 8 0 2.000488 2.209956 0.040230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074383 0.8809224 0.6588758 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1068855259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000194 0.000013 -0.000263 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160169786072 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9966 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 -0.000087131 -0.000060967 -0.000429387 2 6 0.000045474 -0.000008465 -0.000000609 3 6 0.000021924 0.000032803 -0.000060823 4 6 -0.000034806 0.000018886 0.000444366 5 1 -0.000031556 0.000001918 0.000110812 6 1 -0.000038730 -0.000028481 -0.000121182 7 6 0.000021172 -0.000059048 0.000021359 8 1 0.000016275 0.000001899 0.000007151 9 6 0.000002705 0.000030088 -0.000019629 10 1 0.000006679 -0.000003444 -0.000002257 11 1 -0.000001033 0.000017335 0.000004502 12 1 0.000009725 -0.000016106 -0.000015336 13 6 0.000012267 0.000013627 0.000013964 14 1 0.000013909 0.000002666 0.000005187 15 1 0.000002699 -0.000006040 0.000008809 16 6 0.000043376 0.000049612 0.000055493 17 1 0.000004787 0.000018410 0.000011593 18 1 0.000008695 0.000005371 0.000026869 19 8 0.000074291 -0.000147255 0.000051393 20 6 0.000096481 0.000033447 0.000005283 21 8 -0.000074295 0.000051083 -0.000036609 22 6 -0.000135632 0.000085709 -0.000029647 23 8 0.000022722 -0.000033048 -0.000051302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444366 RMS 0.000087611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129442 RMS 0.000029816 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 DE= 4.12D-07 DEPred=-1.14D-06 R=-3.61D-01 Trust test=-3.61D-01 RLast= 1.49D-02 DXMaxT set to 3.00D-01 ITU= -1 1 -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00390 0.00581 0.00645 0.00698 0.01370 Eigenvalues --- 0.01739 0.02096 0.02205 0.02760 0.03261 Eigenvalues --- 0.03474 0.03862 0.04541 0.04619 0.04691 Eigenvalues --- 0.04868 0.05005 0.05100 0.05154 0.05602 Eigenvalues --- 0.05682 0.06316 0.07654 0.07926 0.07955 Eigenvalues --- 0.08195 0.08280 0.08866 0.09435 0.10554 Eigenvalues --- 0.12232 0.14332 0.15998 0.16130 0.18577 Eigenvalues --- 0.21545 0.22673 0.23417 0.25306 0.26192 Eigenvalues --- 0.26855 0.27215 0.27567 0.27705 0.29159 Eigenvalues --- 0.29823 0.30760 0.31172 0.31429 0.31461 Eigenvalues --- 0.31537 0.31575 0.31580 0.31582 0.31584 Eigenvalues --- 0.31589 0.31875 0.32926 0.41072 0.53154 Eigenvalues --- 0.65393 0.93372 1.07807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-4.36522465D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.39471 0.56326 0.01461 0.02743 Iteration 1 RMS(Cart)= 0.00050823 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83943 0.00010 0.00037 -0.00034 0.00003 2.83946 R2 2.53959 0.00003 0.00005 -0.00009 -0.00004 2.53954 R3 2.06667 0.00002 0.00008 -0.00007 0.00001 2.06668 R4 2.90231 -0.00002 -0.00005 -0.00009 -0.00014 2.90217 R5 2.11291 0.00002 0.00004 -0.00003 0.00001 2.11292 R6 2.90405 0.00013 0.00036 -0.00021 0.00015 2.90420 R7 2.83945 0.00010 0.00036 -0.00035 0.00001 2.83947 R8 2.90205 0.00007 0.00013 0.00001 0.00014 2.90218 R9 2.11292 0.00002 0.00002 -0.00002 0.00001 2.11293 R10 2.90429 0.00004 0.00016 -0.00026 -0.00011 2.90418 R11 2.06667 0.00002 0.00009 -0.00008 0.00001 2.06667 R12 2.11894 0.00002 -0.00002 0.00004 0.00002 2.11896 R13 2.92633 0.00005 -0.00006 0.00024 0.00018 2.92651 R14 2.85560 0.00004 0.00014 -0.00006 0.00008 2.85568 R15 2.11895 0.00000 -0.00006 0.00008 0.00002 2.11897 R16 2.85571 0.00002 0.00015 -0.00013 0.00002 2.85573 R17 2.11506 0.00001 0.00001 0.00000 0.00002 2.11508 R18 2.11511 0.00001 0.00004 -0.00004 -0.00001 2.11510 R19 2.88444 0.00000 -0.00004 0.00001 -0.00003 2.88440 R20 2.11508 0.00000 0.00001 -0.00001 0.00000 2.11508 R21 2.11509 0.00002 0.00006 -0.00005 0.00000 2.11509 R22 2.64177 0.00006 -0.00011 0.00028 0.00017 2.64195 R23 2.64232 -0.00012 -0.00024 -0.00002 -0.00026 2.64206 R24 2.30501 0.00009 0.00010 -0.00007 0.00003 2.30504 R25 2.30499 0.00005 0.00005 0.00003 0.00008 2.30507 A1 1.99448 -0.00001 -0.00008 0.00008 0.00001 1.99448 A2 2.08868 0.00004 -0.00016 0.00030 0.00014 2.08882 A3 2.20002 -0.00003 0.00023 -0.00039 -0.00016 2.19986 A4 1.89676 0.00000 -0.00023 -0.00013 -0.00036 1.89640 A5 1.95940 0.00000 0.00009 -0.00011 -0.00002 1.95938 A6 1.87400 0.00002 0.00036 0.00000 0.00035 1.87435 A7 1.92636 -0.00001 -0.00014 0.00017 0.00002 1.92638 A8 1.86003 -0.00001 -0.00005 0.00006 0.00001 1.86004 A9 1.94357 0.00001 -0.00002 0.00001 -0.00001 1.94356 A10 1.89618 0.00001 0.00032 -0.00002 0.00029 1.89647 A11 1.95940 0.00000 0.00009 -0.00011 -0.00002 1.95938 A12 1.87455 0.00000 -0.00019 -0.00009 -0.00028 1.87427 A13 1.92633 0.00001 -0.00016 0.00019 0.00004 1.92637 A14 1.86008 -0.00001 -0.00006 0.00004 -0.00002 1.86006 A15 1.94357 -0.00001 -0.00001 -0.00001 -0.00001 1.94356 A16 1.99445 0.00000 -0.00005 0.00007 0.00002 1.99447 A17 2.20002 -0.00003 0.00024 -0.00039 -0.00015 2.19987 A18 2.08866 0.00004 -0.00017 0.00033 0.00016 2.08882 A19 1.91241 0.00000 0.00002 0.00007 0.00009 1.91250 A20 1.91313 0.00001 -0.00008 -0.00005 -0.00014 1.91299 A21 1.97904 0.00000 -0.00016 0.00017 0.00001 1.97905 A22 1.94286 -0.00001 0.00022 -0.00023 -0.00001 1.94284 A23 1.89824 0.00001 0.00002 0.00005 0.00006 1.89830 A24 1.81701 0.00000 -0.00001 -0.00001 -0.00002 1.81698 A25 1.91293 -0.00001 0.00010 -0.00002 0.00009 1.91302 A26 1.91256 0.00000 -0.00016 0.00008 -0.00008 1.91248 A27 1.97887 0.00003 0.00007 0.00007 0.00015 1.97902 A28 1.94298 0.00000 0.00005 -0.00017 -0.00012 1.94286 A29 1.81699 -0.00002 -0.00005 0.00003 -0.00002 1.81698 A30 1.89834 0.00000 -0.00001 -0.00001 -0.00002 1.89832 A31 1.91084 0.00001 0.00012 -0.00001 0.00011 1.91096 A32 1.90104 0.00000 0.00002 -0.00001 0.00001 1.90105 A33 1.92056 0.00001 -0.00012 0.00001 -0.00011 1.92045 A34 1.87874 0.00000 0.00004 -0.00003 0.00000 1.87875 A35 1.92720 -0.00001 0.00001 0.00002 0.00002 1.92723 A36 1.92479 -0.00001 -0.00006 0.00002 -0.00004 1.92475 A37 1.92035 -0.00001 0.00008 0.00005 0.00013 1.92048 A38 1.91095 0.00001 -0.00001 -0.00003 -0.00004 1.91091 A39 1.90097 0.00002 0.00012 0.00000 0.00012 1.90109 A40 1.92735 -0.00001 -0.00015 0.00000 -0.00015 1.92721 A41 1.92476 -0.00001 -0.00002 0.00002 0.00000 1.92476 A42 1.87880 0.00000 -0.00001 -0.00005 -0.00006 1.87874 A43 1.91317 0.00004 0.00009 0.00003 0.00011 1.91328 A44 1.93860 -0.00003 -0.00002 -0.00006 -0.00008 1.93852 A45 2.32301 0.00003 -0.00012 0.00026 0.00014 2.32315 A46 2.02129 0.00000 0.00014 -0.00019 -0.00004 2.02125 A47 1.93849 0.00001 -0.00001 0.00002 0.00002 1.93851 A48 2.32330 0.00001 0.00008 -0.00007 0.00001 2.32331 A49 2.02114 -0.00002 -0.00010 0.00006 -0.00004 2.02110 D1 -0.99754 -0.00006 -0.00155 -0.00044 -0.00199 -0.99953 D2 -3.13340 -0.00004 -0.00127 -0.00049 -0.00176 -3.13516 D3 1.00804 -0.00007 -0.00154 -0.00044 -0.00198 1.00606 D4 2.14613 0.00002 0.00160 0.00027 0.00187 2.14800 D5 0.01028 0.00004 0.00189 0.00022 0.00211 0.01238 D6 -2.13148 0.00001 0.00162 0.00027 0.00189 -2.12959 D7 -0.00246 0.00008 0.00210 0.00055 0.00265 0.00019 D8 -3.13373 -0.00002 -0.00151 -0.00035 -0.00186 -3.13559 D9 3.13690 -0.00001 -0.00129 -0.00021 -0.00150 3.13539 D10 0.00563 -0.00011 -0.00490 -0.00111 -0.00602 -0.00039 D11 3.08784 0.00001 0.00031 -0.00037 -0.00007 3.08778 D12 0.95100 0.00001 0.00008 -0.00010 -0.00002 0.95098 D13 -1.07100 0.00001 0.00024 -0.00015 0.00009 -1.07092 D14 -1.03959 0.00000 0.00017 -0.00048 -0.00031 -1.03990 D15 3.10675 0.00000 -0.00006 -0.00021 -0.00027 3.10648 D16 1.08475 0.00000 0.00010 -0.00026 -0.00016 1.08459 D17 1.07319 0.00000 0.00003 -0.00033 -0.00031 1.07289 D18 -1.06365 0.00000 -0.00020 -0.00006 -0.00026 -1.06391 D19 -3.08565 0.00000 -0.00004 -0.00011 -0.00015 -3.08581 D20 -0.96080 0.00000 -0.00005 -0.00001 -0.00005 -0.96085 D21 -3.08209 0.00001 0.00010 -0.00003 0.00007 -3.08201 D22 1.15092 0.00000 0.00005 0.00004 0.00010 1.15101 D23 1.06912 0.00000 -0.00016 -0.00012 -0.00029 1.06884 D24 -1.05216 0.00001 -0.00002 -0.00014 -0.00016 -1.05233 D25 -3.10234 0.00000 -0.00007 -0.00007 -0.00014 -3.10248 D26 -3.11231 -0.00001 -0.00038 0.00012 -0.00026 -3.11257 D27 1.04959 0.00000 -0.00024 0.00010 -0.00013 1.04945 D28 -1.00060 -0.00001 -0.00028 0.00017 -0.00011 -1.00070 D29 1.00113 -0.00006 -0.00155 -0.00034 -0.00190 0.99923 D30 -2.15006 0.00002 0.00181 0.00049 0.00230 -2.14776 D31 3.13655 -0.00005 -0.00147 -0.00019 -0.00166 3.13489 D32 -0.01465 0.00004 0.00189 0.00065 0.00254 -0.01211 D33 -1.00450 -0.00006 -0.00155 -0.00033 -0.00188 -1.00638 D34 2.12749 0.00003 0.00181 0.00051 0.00232 2.12981 D35 -0.95084 0.00000 -0.00001 -0.00005 -0.00006 -0.95091 D36 -3.08782 0.00000 -0.00004 0.00012 0.00008 -3.08773 D37 1.07091 -0.00001 0.00004 0.00002 0.00006 1.07098 D38 -3.10619 -0.00001 -0.00024 -0.00003 -0.00026 -3.10645 D39 1.04002 0.00000 -0.00026 0.00015 -0.00012 1.03990 D40 -1.08443 -0.00001 -0.00019 0.00005 -0.00014 -1.08457 D41 1.06419 0.00000 -0.00011 -0.00015 -0.00025 1.06393 D42 -1.07279 0.00001 -0.00013 0.00002 -0.00011 -1.07290 D43 3.08594 0.00000 -0.00005 -0.00007 -0.00013 3.08581 D44 3.08231 0.00000 0.00003 -0.00015 -0.00012 3.08219 D45 -1.15078 0.00001 0.00016 -0.00020 -0.00004 -1.15082 D46 0.96114 0.00001 0.00003 -0.00017 -0.00015 0.96099 D47 1.05276 0.00000 -0.00022 -0.00009 -0.00031 1.05245 D48 3.10286 0.00000 -0.00009 -0.00014 -0.00023 3.10263 D49 -1.06840 0.00000 -0.00022 -0.00012 -0.00034 -1.06874 D50 -1.04900 0.00000 0.00001 -0.00035 -0.00033 -1.04933 D51 1.00110 0.00000 0.00014 -0.00040 -0.00026 1.00084 D52 3.11302 0.00000 0.00001 -0.00037 -0.00037 3.11266 D53 -0.00059 0.00001 0.00038 0.00020 0.00058 -0.00001 D54 2.11817 0.00000 0.00028 0.00018 0.00046 2.11863 D55 -2.12275 -0.00001 0.00027 0.00010 0.00037 -2.12238 D56 -2.11921 0.00001 0.00026 0.00030 0.00057 -2.11864 D57 -0.00045 0.00000 0.00016 0.00028 0.00045 0.00000 D58 2.04182 -0.00001 0.00015 0.00021 0.00036 2.04218 D59 2.12188 0.00001 0.00014 0.00036 0.00051 2.12239 D60 -2.04255 0.00000 0.00004 0.00035 0.00039 -2.04216 D61 -0.00028 -0.00001 0.00003 0.00027 0.00030 0.00002 D62 2.09665 0.00002 -0.00026 -0.00044 -0.00070 2.09594 D63 -1.07086 -0.00001 -0.00136 0.00003 -0.00133 -1.07219 D64 -2.05430 0.00001 -0.00033 -0.00021 -0.00054 -2.05484 D65 1.06138 -0.00001 -0.00142 0.00026 -0.00117 1.06022 D66 0.01856 0.00001 -0.00007 -0.00046 -0.00053 0.01802 D67 3.13424 -0.00002 -0.00117 0.00001 -0.00116 3.13308 D68 -2.09583 0.00002 -0.00012 -0.00004 -0.00016 -2.09599 D69 1.07313 -0.00001 -0.00058 -0.00047 -0.00104 1.07208 D70 -0.01807 0.00001 0.00002 -0.00001 0.00001 -0.01806 D71 -3.13230 -0.00001 -0.00044 -0.00043 -0.00087 -3.13317 D72 2.05497 0.00001 0.00005 -0.00019 -0.00015 2.05483 D73 -1.05926 -0.00002 -0.00041 -0.00061 -0.00103 -1.06029 D74 -0.00070 0.00001 0.00041 0.00023 0.00065 -0.00005 D75 2.11077 0.00001 0.00035 0.00023 0.00059 2.11136 D76 -2.09809 -0.00001 0.00023 0.00019 0.00042 -2.09766 D77 -2.11208 0.00000 0.00034 0.00022 0.00056 -2.11152 D78 -0.00061 0.00000 0.00028 0.00022 0.00050 -0.00010 D79 2.07372 -0.00001 0.00016 0.00018 0.00034 2.07406 D80 2.09692 0.00001 0.00033 0.00024 0.00057 2.09748 D81 -2.07479 0.00001 0.00027 0.00024 0.00051 -2.07429 D82 -0.00047 0.00000 0.00015 0.00019 0.00034 -0.00013 D83 0.03072 -0.00001 -0.00006 -0.00029 -0.00035 0.03037 D84 -3.13306 0.00001 0.00031 0.00006 0.00037 -3.13269 D85 -0.03092 0.00000 0.00009 0.00047 0.00056 -0.03036 D86 3.13168 0.00002 0.00097 0.00010 0.00107 3.13275 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002832 0.001800 NO RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-1.076132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037616 -0.917277 0.201063 2 6 0 2.532458 -1.032834 0.101909 3 6 0 1.654888 1.392604 0.114670 4 6 0 0.580397 0.346403 0.207847 5 1 0 0.427563 -1.822670 0.265451 6 1 0 -0.467538 0.651194 0.278387 7 6 0 2.997757 -0.309745 -1.170573 8 1 0 4.117089 -0.337924 -1.230767 9 6 0 2.470870 1.146489 -1.162901 10 1 0 3.312828 1.884923 -1.219056 11 1 0 1.237462 2.429876 0.116153 12 1 0 2.875381 -2.097016 0.092376 13 6 0 2.613157 1.173225 1.295953 14 1 0 3.464140 1.896852 1.225830 15 1 0 2.067066 1.383154 2.250135 16 6 0 3.132504 -0.262044 1.288372 17 1 0 4.249249 -0.272868 1.214260 18 1 0 2.850531 -0.781669 2.238751 19 8 0 1.675921 0.045858 -3.141271 20 6 0 1.650167 1.247857 -2.427756 21 8 0 1.012700 2.154386 -2.937361 22 6 0 2.427687 -0.900973 -2.439069 23 8 0 2.516090 -2.000650 -2.959438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502578 0.000000 3 C 2.392496 2.579349 0.000000 4 C 1.343869 2.392501 1.502581 0.000000 5 H 1.093639 2.254145 3.444858 2.175214 0.000000 6 H 2.175217 3.444862 2.254148 1.093636 2.630850 7 C 2.468326 1.535764 2.520543 2.859057 3.310136 8 H 3.445133 2.184028 3.296567 3.878931 4.249204 9 C 2.858977 2.520513 1.535769 2.468396 3.877009 10 H 3.878873 3.296549 2.184026 3.445182 4.926942 11 H 3.354189 3.696968 1.118114 2.186550 4.331555 12 H 2.186545 1.118110 3.696964 3.354189 2.469217 13 C 2.837483 2.509771 1.536827 2.449433 3.848914 14 H 3.854541 3.273269 2.182278 3.428725 4.896730 15 H 3.248145 3.266262 2.174901 2.730564 4.111478 16 C 2.449516 1.536837 2.509738 2.837427 3.286126 17 H 3.428764 2.182257 3.273165 3.854458 4.231715 18 H 2.730792 2.174936 3.266305 3.248173 3.293686 19 O 3.536419 3.523556 3.523537 3.536537 4.081121 20 C 3.460306 3.518408 2.546547 2.983863 4.263363 21 O 4.391519 4.658884 3.210546 3.653495 5.139782 22 C 2.983766 2.546553 3.518422 3.460433 3.487757 23 O 3.653540 3.210730 4.658968 4.391727 3.846236 6 7 8 9 10 6 H 0.000000 7 C 3.877004 0.000000 8 H 4.926936 1.121304 0.000000 9 C 3.310116 1.548640 2.217684 0.000000 10 H 4.249187 2.217699 2.363900 1.121308 0.000000 11 H 2.469222 3.501403 4.215110 2.191884 2.527231 12 H 4.331554 2.191884 2.527242 3.501382 4.215099 13 C 3.286128 2.903596 3.306009 2.463113 2.705795 14 H 4.231714 3.290795 3.384587 2.693635 2.449593 15 H 3.293596 3.928529 4.391057 3.444980 3.720079 16 C 3.848945 2.463097 2.705776 2.903526 3.305931 17 H 4.896717 2.693516 2.449460 3.290609 3.384373 18 H 4.111655 3.444979 3.720031 3.928508 4.390998 19 O 4.081043 2.399448 3.123558 2.399433 3.123545 20 C 3.487678 2.413013 3.167521 1.511187 2.152034 21 O 3.846001 3.624077 4.331432 2.508152 2.883708 22 C 4.263346 1.511162 2.151998 2.413000 3.167511 23 O 5.139827 2.508227 2.883776 3.624097 4.331444 11 12 13 14 15 11 H 0.000000 12 H 4.814156 0.000000 13 C 2.205365 3.494544 0.000000 14 H 2.544325 4.193130 1.119252 0.000000 15 H 2.517489 4.173833 1.119263 1.806904 0.000000 16 C 3.494526 2.205367 1.526361 2.185114 2.183305 17 H 4.193033 2.544338 2.185100 2.307426 2.928715 18 H 4.173899 2.517475 2.183307 2.928651 2.302261 19 O 4.060369 4.060429 4.673149 5.069070 5.568538 20 C 2.835307 4.363530 3.846938 4.130422 4.698381 21 O 3.074144 5.542861 4.630884 4.838186 5.349449 22 C 4.363524 2.835341 4.276340 4.725838 5.228376 23 O 5.542897 3.074402 5.309545 5.797051 6.228275 16 17 18 19 20 16 C 0.000000 17 H 1.119254 0.000000 18 H 1.119258 1.806896 0.000000 19 O 4.673133 5.068950 5.568585 0.000000 20 C 4.276299 4.725687 5.228398 1.398059 0.000000 21 O 5.309381 5.796790 6.228176 2.219760 1.219777 22 C 3.846922 4.130305 4.698407 1.398116 2.285199 23 O 4.631049 4.838268 5.349667 2.219717 3.403720 21 22 23 21 O 0.000000 22 C 3.403778 0.000000 23 O 4.418710 1.219791 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 -0.993913 0.671957 1.457470 2 6 0 -1.073827 1.289721 0.090093 3 6 0 -1.073921 -1.289627 0.090055 4 6 0 -0.994097 -0.671912 1.457464 5 1 0 -0.947820 1.315433 2.340567 6 1 0 -0.947836 -1.315417 2.340527 7 6 0 0.103001 0.774353 -0.751359 8 1 0 0.026946 1.181996 -1.793168 9 6 0 0.102933 -0.774287 -0.751387 10 1 0 0.026844 -1.181904 -1.793208 11 1 0 -1.064870 -2.407034 0.128800 12 1 0 -1.064734 2.407122 0.128876 13 6 0 -2.354024 -0.763096 -0.577728 14 1 0 -2.416787 -1.153649 -1.624750 15 1 0 -3.241749 -1.150991 -0.017164 16 6 0 -2.353944 0.763264 -0.577746 17 1 0 -2.416558 1.153777 -1.624794 18 1 0 -3.241693 1.151270 -0.017306 19 8 0 2.205119 -0.000098 0.108103 20 6 0 1.453708 -1.142634 -0.182691 21 8 0 2.001628 -2.209457 0.039858 22 6 0 1.453794 1.142565 -0.182687 23 8 0 2.002002 2.209253 0.039879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074225 0.8808794 0.6588530 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1029948550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000190 -0.000006 0.000222 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170800529 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9966 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 -0.000034536 -0.000076458 0.000036708 2 6 0.000031728 -0.000012286 -0.000033945 3 6 0.000016703 0.000033259 -0.000023310 4 6 -0.000075865 0.000034973 -0.000031487 5 1 -0.000024290 -0.000007792 -0.000008127 6 1 -0.000024019 -0.000009021 0.000007884 7 6 0.000017006 0.000002230 -0.000017635 8 1 0.000002691 0.000001552 0.000001364 9 6 0.000003952 0.000008439 -0.000019023 10 1 -0.000000115 -0.000003651 0.000001288 11 1 0.000001443 0.000014334 -0.000007511 12 1 0.000011120 -0.000012135 -0.000006312 13 6 0.000034256 0.000007373 0.000031368 14 1 0.000008536 -0.000000570 0.000003730 15 1 0.000002179 0.000000401 0.000013715 16 6 0.000031649 0.000013503 0.000026644 17 1 0.000007049 0.000004943 0.000005074 18 1 -0.000001549 -0.000001025 0.000012974 19 8 0.000026837 -0.000008559 0.000010744 20 6 0.000009216 -0.000027509 0.000035558 21 8 -0.000012152 0.000013300 -0.000025564 22 6 -0.000036219 0.000013311 -0.000019229 23 8 0.000004382 0.000011390 0.000005092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076458 RMS 0.000022319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080488 RMS 0.000014979 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 DE= -1.01D-06 DEPred=-1.08D-06 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 5.0454D-01 3.2197D-02 Trust test= 9.43D-01 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00391 0.00588 0.00644 0.00698 0.01394 Eigenvalues --- 0.01750 0.02107 0.02493 0.02780 0.03308 Eigenvalues --- 0.03479 0.03870 0.04548 0.04639 0.04714 Eigenvalues --- 0.04886 0.05030 0.05100 0.05149 0.05606 Eigenvalues --- 0.05685 0.06287 0.07654 0.07927 0.07931 Eigenvalues --- 0.08221 0.08283 0.08856 0.09414 0.10555 Eigenvalues --- 0.12222 0.13065 0.15998 0.16131 0.18578 Eigenvalues --- 0.21518 0.22286 0.23355 0.25360 0.26243 Eigenvalues --- 0.26946 0.27264 0.27616 0.27736 0.29254 Eigenvalues --- 0.29837 0.30933 0.31189 0.31425 0.31462 Eigenvalues --- 0.31553 0.31576 0.31582 0.31583 0.31587 Eigenvalues --- 0.31588 0.31929 0.37548 0.42532 0.53106 Eigenvalues --- 0.67139 0.93242 1.07589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.96527382D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.67050 0.12040 0.19081 0.00774 0.01054 Iteration 1 RMS(Cart)= 0.00008617 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83946 0.00008 0.00012 0.00006 0.00018 2.83964 R2 2.53954 0.00007 0.00002 0.00007 0.00009 2.53964 R3 2.06668 0.00002 0.00002 0.00001 0.00004 2.06672 R4 2.90217 0.00002 0.00003 0.00002 0.00004 2.90221 R5 2.11292 0.00002 0.00001 0.00003 0.00003 2.11296 R6 2.90420 0.00006 0.00007 0.00006 0.00013 2.90433 R7 2.83947 0.00008 0.00012 0.00006 0.00018 2.83964 R8 2.90218 0.00002 0.00000 0.00003 0.00002 2.90221 R9 2.11293 0.00001 0.00001 0.00002 0.00003 2.11296 R10 2.90418 0.00007 0.00009 0.00007 0.00016 2.90434 R11 2.06667 0.00002 0.00003 0.00001 0.00004 2.06671 R12 2.11896 0.00000 -0.00001 0.00002 0.00001 2.11897 R13 2.92651 0.00001 -0.00008 0.00010 0.00002 2.92653 R14 2.85568 0.00000 0.00003 -0.00002 0.00001 2.85569 R15 2.11897 0.00000 -0.00003 0.00002 0.00000 2.11896 R16 2.85573 -0.00001 0.00005 -0.00007 -0.00002 2.85571 R17 2.11508 0.00001 0.00000 0.00002 0.00002 2.11510 R18 2.11510 0.00001 0.00001 0.00001 0.00002 2.11512 R19 2.88440 0.00001 -0.00001 0.00002 0.00002 2.88442 R20 2.11508 0.00001 0.00000 0.00001 0.00002 2.11510 R21 2.11509 0.00001 0.00002 0.00001 0.00003 2.11512 R22 2.64195 -0.00001 -0.00009 0.00008 0.00000 2.64194 R23 2.64206 -0.00003 -0.00001 -0.00009 -0.00011 2.64195 R24 2.30504 0.00003 0.00003 0.00000 0.00002 2.30507 R25 2.30507 -0.00001 -0.00001 0.00000 0.00000 2.30507 A1 1.99448 -0.00001 -0.00003 -0.00001 -0.00004 1.99445 A2 2.08882 0.00002 -0.00010 0.00023 0.00013 2.08895 A3 2.19986 -0.00001 0.00013 -0.00022 -0.00009 2.19978 A4 1.89640 0.00001 0.00004 0.00001 0.00005 1.89645 A5 1.95938 -0.00001 0.00004 -0.00002 0.00002 1.95940 A6 1.87435 0.00001 0.00001 0.00001 0.00002 1.87437 A7 1.92638 0.00000 -0.00006 0.00000 -0.00006 1.92632 A8 1.86004 -0.00001 -0.00002 0.00000 -0.00002 1.86003 A9 1.94356 0.00000 -0.00001 0.00000 0.00000 1.94355 A10 1.89647 0.00000 0.00001 -0.00003 -0.00002 1.89645 A11 1.95938 -0.00001 0.00004 -0.00002 0.00002 1.95940 A12 1.87427 0.00001 0.00003 0.00006 0.00008 1.87435 A13 1.92637 0.00000 -0.00007 0.00000 -0.00006 1.92631 A14 1.86006 -0.00001 -0.00001 -0.00001 -0.00002 1.86004 A15 1.94356 0.00000 0.00000 0.00000 0.00000 1.94356 A16 1.99447 -0.00001 -0.00002 -0.00001 -0.00003 1.99444 A17 2.19987 -0.00001 0.00013 -0.00023 -0.00009 2.19978 A18 2.08882 0.00002 -0.00011 0.00024 0.00013 2.08895 A19 1.91250 0.00000 -0.00002 0.00001 -0.00001 1.91249 A20 1.91299 0.00001 0.00002 0.00000 0.00001 1.91300 A21 1.97905 0.00000 -0.00006 0.00008 0.00002 1.97907 A22 1.94284 0.00000 0.00008 -0.00010 -0.00002 1.94282 A23 1.89830 0.00000 -0.00002 0.00002 0.00000 1.89831 A24 1.81698 0.00000 0.00000 -0.00001 -0.00001 1.81698 A25 1.91302 0.00001 0.00001 -0.00001 -0.00001 1.91301 A26 1.91248 0.00000 -0.00003 0.00004 0.00000 1.91249 A27 1.97902 0.00000 -0.00002 0.00007 0.00004 1.97906 A28 1.94286 0.00000 0.00006 -0.00009 -0.00003 1.94283 A29 1.81698 -0.00001 -0.00001 -0.00001 -0.00002 1.81696 A30 1.89832 0.00000 0.00001 0.00000 0.00000 1.89832 A31 1.91096 0.00000 0.00001 0.00002 0.00003 1.91098 A32 1.90105 0.00001 0.00001 0.00006 0.00007 1.90112 A33 1.92045 0.00000 -0.00001 0.00001 0.00000 1.92045 A34 1.87875 0.00000 0.00001 -0.00003 -0.00002 1.87873 A35 1.92723 -0.00001 -0.00001 -0.00005 -0.00006 1.92717 A36 1.92475 0.00000 -0.00001 -0.00001 -0.00002 1.92473 A37 1.92048 0.00000 -0.00001 -0.00001 -0.00002 1.92045 A38 1.91091 0.00000 0.00001 0.00004 0.00005 1.91097 A39 1.90109 0.00000 0.00000 0.00004 0.00005 1.90114 A40 1.92721 -0.00001 -0.00001 -0.00003 -0.00004 1.92717 A41 1.92476 0.00000 -0.00001 -0.00002 -0.00002 1.92473 A42 1.87874 0.00000 0.00002 -0.00003 -0.00002 1.87872 A43 1.91328 0.00001 0.00000 0.00002 0.00002 1.91330 A44 1.93852 0.00000 0.00001 -0.00002 0.00000 1.93852 A45 2.32315 0.00002 -0.00009 0.00015 0.00006 2.32321 A46 2.02125 -0.00002 0.00007 -0.00013 -0.00006 2.02119 A47 1.93851 0.00000 -0.00001 0.00001 0.00000 1.93851 A48 2.32331 -0.00001 0.00003 -0.00005 -0.00002 2.32329 A49 2.02110 0.00000 -0.00003 0.00004 0.00001 2.02111 D1 -0.99953 0.00001 0.00012 0.00004 0.00015 -0.99938 D2 -3.13516 0.00001 0.00014 0.00005 0.00019 -3.13497 D3 1.00606 0.00000 0.00011 0.00005 0.00017 1.00623 D4 2.14800 0.00000 -0.00006 -0.00013 -0.00020 2.14781 D5 0.01238 0.00000 -0.00004 -0.00012 -0.00016 0.01222 D6 -2.12959 -0.00001 -0.00007 -0.00012 -0.00019 -2.12977 D7 0.00019 -0.00001 -0.00014 -0.00008 -0.00022 -0.00003 D8 -3.13559 0.00000 0.00009 -0.00009 0.00000 -3.13559 D9 3.13539 0.00000 0.00005 0.00011 0.00016 3.13555 D10 -0.00039 0.00001 0.00028 0.00010 0.00038 -0.00001 D11 3.08778 0.00001 0.00012 -0.00012 0.00000 3.08778 D12 0.95098 0.00001 0.00003 0.00000 0.00002 0.95100 D13 -1.07092 0.00001 0.00005 -0.00004 0.00001 -1.07090 D14 -1.03990 0.00000 0.00016 -0.00015 0.00001 -1.03989 D15 3.10648 0.00000 0.00006 -0.00002 0.00004 3.10652 D16 1.08459 0.00000 0.00008 -0.00006 0.00003 1.08462 D17 1.07289 0.00000 0.00010 -0.00014 -0.00004 1.07285 D18 -1.06391 0.00000 0.00001 -0.00002 -0.00001 -1.06392 D19 -3.08581 0.00000 0.00003 -0.00005 -0.00002 -3.08583 D20 -0.96085 -0.00001 0.00000 -0.00003 -0.00003 -0.96088 D21 -3.08201 0.00000 0.00001 -0.00002 -0.00001 -3.08202 D22 1.15101 0.00000 -0.00001 -0.00003 -0.00005 1.15097 D23 1.06884 0.00000 0.00004 -0.00002 0.00002 1.06885 D24 -1.05233 0.00000 0.00005 -0.00001 0.00005 -1.05228 D25 -3.10248 0.00000 0.00002 -0.00002 0.00001 -3.10248 D26 -3.11257 -0.00001 -0.00005 -0.00002 -0.00007 -3.11264 D27 1.04945 0.00000 -0.00004 0.00000 -0.00004 1.04941 D28 -1.00070 -0.00001 -0.00006 -0.00002 -0.00008 -1.00079 D29 0.99923 0.00000 0.00008 0.00009 0.00017 0.99941 D30 -2.14776 0.00000 -0.00013 0.00010 -0.00003 -2.14780 D31 3.13489 0.00000 0.00003 0.00006 0.00010 3.13499 D32 -0.01211 -0.00001 -0.00018 0.00007 -0.00011 -0.01222 D33 -1.00638 0.00001 0.00008 0.00009 0.00017 -1.00621 D34 2.12981 0.00000 -0.00013 0.00009 -0.00004 2.12977 D35 -0.95091 -0.00001 0.00001 -0.00005 -0.00004 -0.95095 D36 -3.08773 -0.00001 -0.00004 0.00004 -0.00001 -3.08774 D37 1.07098 -0.00001 -0.00002 -0.00003 -0.00005 1.07093 D38 -3.10645 0.00000 0.00000 -0.00001 -0.00001 -3.10647 D39 1.03990 0.00000 -0.00006 0.00008 0.00002 1.03993 D40 -1.08457 0.00000 -0.00003 0.00001 -0.00002 -1.08459 D41 1.06393 0.00000 0.00004 -0.00001 0.00003 1.06396 D42 -1.07290 0.00000 -0.00001 0.00008 0.00007 -1.07283 D43 3.08581 0.00000 0.00002 0.00001 0.00003 3.08584 D44 3.08219 0.00000 0.00004 -0.00010 -0.00005 3.08214 D45 -1.15082 0.00000 0.00006 -0.00009 -0.00002 -1.15084 D46 0.96099 0.00001 0.00006 -0.00006 0.00000 0.96099 D47 1.05245 0.00000 0.00002 -0.00008 -0.00006 1.05239 D48 3.10263 0.00000 0.00004 -0.00007 -0.00003 3.10260 D49 -1.06874 0.00000 0.00003 -0.00004 -0.00001 -1.06875 D50 -1.04933 0.00000 0.00011 -0.00008 0.00003 -1.04930 D51 1.00084 0.00001 0.00013 -0.00007 0.00006 1.00090 D52 3.11266 0.00001 0.00012 -0.00004 0.00008 3.11274 D53 -0.00001 0.00000 -0.00005 0.00002 -0.00003 -0.00004 D54 2.11863 0.00000 -0.00005 0.00000 -0.00005 2.11858 D55 -2.12238 0.00000 -0.00002 -0.00005 -0.00007 -2.12245 D56 -2.11864 0.00000 -0.00009 0.00007 -0.00001 -2.11865 D57 0.00000 0.00000 -0.00008 0.00005 -0.00003 -0.00003 D58 2.04218 0.00000 -0.00005 0.00000 -0.00005 2.04213 D59 2.12239 0.00000 -0.00011 0.00011 0.00000 2.12239 D60 -2.04216 0.00000 -0.00011 0.00009 -0.00002 -2.04218 D61 0.00002 0.00000 -0.00007 0.00004 -0.00004 -0.00002 D62 2.09594 0.00001 0.00015 0.00001 0.00016 2.09610 D63 -1.07219 0.00000 0.00003 0.00002 0.00005 -1.07214 D64 -2.05484 0.00001 0.00007 0.00010 0.00016 -2.05468 D65 1.06022 0.00000 -0.00005 0.00010 0.00005 1.06027 D66 0.01802 0.00000 0.00016 -0.00002 0.00014 0.01816 D67 3.13308 -0.00001 0.00004 -0.00001 0.00002 3.13310 D68 -2.09599 -0.00001 -0.00001 -0.00006 -0.00007 -2.09606 D69 1.07208 0.00000 0.00021 -0.00011 0.00010 1.07219 D70 -0.01806 0.00000 -0.00003 -0.00004 -0.00007 -0.01813 D71 -3.13317 0.00001 0.00020 -0.00009 0.00011 -3.13307 D72 2.05483 -0.00001 0.00004 -0.00015 -0.00011 2.05472 D73 -1.06029 0.00000 0.00026 -0.00020 0.00007 -1.06022 D74 -0.00005 0.00000 -0.00007 0.00005 -0.00002 -0.00008 D75 2.11136 0.00000 -0.00007 0.00008 0.00001 2.11137 D76 -2.09766 -0.00001 -0.00006 0.00001 -0.00005 -2.09771 D77 -2.11152 0.00000 -0.00006 0.00004 -0.00002 -2.11154 D78 -0.00010 0.00000 -0.00007 0.00007 0.00001 -0.00010 D79 2.07406 -0.00001 -0.00006 0.00001 -0.00005 2.07401 D80 2.09748 0.00001 -0.00007 0.00012 0.00006 2.09754 D81 -2.07429 0.00001 -0.00007 0.00015 0.00008 -2.07420 D82 -0.00013 0.00000 -0.00006 0.00009 0.00003 -0.00010 D83 0.03037 0.00000 0.00013 0.00004 0.00016 0.03053 D84 -3.13269 0.00000 -0.00006 0.00008 0.00002 -3.13267 D85 -0.03036 0.00000 -0.00018 -0.00001 -0.00019 -0.03055 D86 3.13275 0.00000 -0.00008 -0.00001 -0.00010 3.13265 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-5.645562D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3439 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0936 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5358 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1181 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5368 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5026 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.5358 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1181 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5368 -DE/DX = 0.0001 ! ! R11 R(4,6) 1.0936 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1213 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5486 -DE/DX = 0.0 ! ! R14 R(7,22) 1.5112 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1213 -DE/DX = 0.0 ! ! R16 R(9,20) 1.5112 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1193 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1193 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5264 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1193 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1193 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3981 -DE/DX = 0.0 ! ! R23 R(19,22) 1.3981 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2198 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2198 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.2755 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6806 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.0429 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.6558 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.2642 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.3925 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.3735 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.5726 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.3576 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.6599 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.2642 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.3876 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.3729 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.5738 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.3579 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2749 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.0435 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6808 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5779 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6062 -DE/DX = 0.0 ! ! A21 A(2,7,22) 113.3914 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.3168 -DE/DX = 0.0 ! ! A23 A(8,7,22) 108.7647 -DE/DX = 0.0 ! ! A24 A(9,7,22) 104.1055 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6079 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.5772 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.3893 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.3177 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.1051 -DE/DX = 0.0 ! ! A30 A(10,9,20) 108.7655 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4897 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9222 -DE/DX = 0.0 ! ! A33 A(3,13,16) 110.0336 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.6443 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4221 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.2801 -DE/DX = 0.0 ! ! A37 A(2,16,13) 110.0352 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.4872 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9245 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4208 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.2805 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.6438 -DE/DX = 0.0 ! ! A43 A(20,19,22) 109.6227 -DE/DX = 0.0 ! ! A44 A(9,20,19) 111.0691 -DE/DX = 0.0 ! ! A45 A(9,20,21) 133.1065 -DE/DX = 0.0 ! ! A46 A(19,20,21) 115.8092 -DE/DX = 0.0 ! ! A47 A(7,22,19) 111.0684 -DE/DX = 0.0 ! ! A48 A(7,22,23) 133.1158 -DE/DX = 0.0 ! ! A49 A(19,22,23) 115.8006 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.2691 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.6312 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.6429 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 123.0716 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7095 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.0164 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0109 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.6562 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.6448 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0223 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.9166 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.4871 -DE/DX = 0.0 ! ! D13 D(1,2,7,22) -61.359 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.582 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.9885 -DE/DX = 0.0 ! ! D16 D(12,2,7,22) 62.1424 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.4719 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.9576 -DE/DX = 0.0 ! ! D19 D(16,2,7,22) -176.8036 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -55.0527 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.5863 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 65.9483 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.2397 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -60.2939 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -177.7593 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.3372 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 60.1292 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.3362 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.2519 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -123.0579 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.6162 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.6936 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.6611 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.0291 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.4829 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -176.9141 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 61.3625 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.9866 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.5822 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -62.1412 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.9588 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.4725 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 176.8041 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.5966 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -65.9373 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 55.0608 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 60.3012 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 177.7673 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.2346 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -60.1222 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.344 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.3421 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0007 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.3884 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -121.6036 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.389 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 117.0081 -DE/DX = 0.0 ! ! D59 D(22,7,9,3) 121.604 -DE/DX = 0.0 ! ! D60 D(22,7,9,10) -117.0069 -DE/DX = 0.0 ! ! D61 D(22,7,9,20) 0.0011 -DE/DX = 0.0 ! ! D62 D(2,7,22,19) 120.0886 -DE/DX = 0.0 ! ! D63 D(2,7,22,23) -61.4318 -DE/DX = 0.0 ! ! D64 D(8,7,22,19) -117.7337 -DE/DX = 0.0 ! ! D65 D(8,7,22,23) 60.7459 -DE/DX = 0.0 ! ! D66 D(9,7,22,19) 1.0327 -DE/DX = 0.0 ! ! D67 D(9,7,22,23) 179.5123 -DE/DX = 0.0 ! ! D68 D(3,9,20,19) -120.0913 -DE/DX = 0.0 ! ! D69 D(3,9,20,21) 61.4258 -DE/DX = 0.0 ! ! D70 D(7,9,20,19) -1.0347 -DE/DX = 0.0 ! ! D71 D(7,9,20,21) -179.5177 -DE/DX = 0.0 ! ! D72 D(10,9,20,19) 117.7328 -DE/DX = 0.0 ! ! D73 D(10,9,20,21) -60.7501 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.0031 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 120.972 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -120.1873 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -120.9811 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.006 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.8347 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 120.1769 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.8479 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0073 -DE/DX = 0.0 ! ! D83 D(22,19,20,9) 1.7402 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) -179.49 -DE/DX = 0.0 ! ! D85 D(20,19,22,7) -1.7394 -DE/DX = 0.0 ! ! D86 D(20,19,22,23) 179.4933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037616 -0.917277 0.201063 2 6 0 2.532458 -1.032834 0.101909 3 6 0 1.654888 1.392604 0.114670 4 6 0 0.580397 0.346403 0.207847 5 1 0 0.427563 -1.822670 0.265451 6 1 0 -0.467538 0.651194 0.278387 7 6 0 2.997757 -0.309745 -1.170573 8 1 0 4.117089 -0.337924 -1.230767 9 6 0 2.470870 1.146489 -1.162901 10 1 0 3.312828 1.884923 -1.219056 11 1 0 1.237462 2.429876 0.116153 12 1 0 2.875381 -2.097016 0.092376 13 6 0 2.613157 1.173225 1.295953 14 1 0 3.464140 1.896852 1.225830 15 1 0 2.067066 1.383154 2.250135 16 6 0 3.132504 -0.262044 1.288372 17 1 0 4.249249 -0.272868 1.214260 18 1 0 2.850531 -0.781669 2.238751 19 8 0 1.675921 0.045858 -3.141271 20 6 0 1.650167 1.247857 -2.427756 21 8 0 1.012700 2.154386 -2.937361 22 6 0 2.427687 -0.900973 -2.439069 23 8 0 2.516090 -2.000650 -2.959438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502578 0.000000 3 C 2.392496 2.579349 0.000000 4 C 1.343869 2.392501 1.502581 0.000000 5 H 1.093639 2.254145 3.444858 2.175214 0.000000 6 H 2.175217 3.444862 2.254148 1.093636 2.630850 7 C 2.468326 1.535764 2.520543 2.859057 3.310136 8 H 3.445133 2.184028 3.296567 3.878931 4.249204 9 C 2.858977 2.520513 1.535769 2.468396 3.877009 10 H 3.878873 3.296549 2.184026 3.445182 4.926942 11 H 3.354189 3.696968 1.118114 2.186550 4.331555 12 H 2.186545 1.118110 3.696964 3.354189 2.469217 13 C 2.837483 2.509771 1.536827 2.449433 3.848914 14 H 3.854541 3.273269 2.182278 3.428725 4.896730 15 H 3.248145 3.266262 2.174901 2.730564 4.111478 16 C 2.449516 1.536837 2.509738 2.837427 3.286126 17 H 3.428764 2.182257 3.273165 3.854458 4.231715 18 H 2.730792 2.174936 3.266305 3.248173 3.293686 19 O 3.536419 3.523556 3.523537 3.536537 4.081121 20 C 3.460306 3.518408 2.546547 2.983863 4.263363 21 O 4.391519 4.658884 3.210546 3.653495 5.139782 22 C 2.983766 2.546553 3.518422 3.460433 3.487757 23 O 3.653540 3.210730 4.658968 4.391727 3.846236 6 7 8 9 10 6 H 0.000000 7 C 3.877004 0.000000 8 H 4.926936 1.121304 0.000000 9 C 3.310116 1.548640 2.217684 0.000000 10 H 4.249187 2.217699 2.363900 1.121308 0.000000 11 H 2.469222 3.501403 4.215110 2.191884 2.527231 12 H 4.331554 2.191884 2.527242 3.501382 4.215099 13 C 3.286128 2.903596 3.306009 2.463113 2.705795 14 H 4.231714 3.290795 3.384587 2.693635 2.449593 15 H 3.293596 3.928529 4.391057 3.444980 3.720079 16 C 3.848945 2.463097 2.705776 2.903526 3.305931 17 H 4.896717 2.693516 2.449460 3.290609 3.384373 18 H 4.111655 3.444979 3.720031 3.928508 4.390998 19 O 4.081043 2.399448 3.123558 2.399433 3.123545 20 C 3.487678 2.413013 3.167521 1.511187 2.152034 21 O 3.846001 3.624077 4.331432 2.508152 2.883708 22 C 4.263346 1.511162 2.151998 2.413000 3.167511 23 O 5.139827 2.508227 2.883776 3.624097 4.331444 11 12 13 14 15 11 H 0.000000 12 H 4.814156 0.000000 13 C 2.205365 3.494544 0.000000 14 H 2.544325 4.193130 1.119252 0.000000 15 H 2.517489 4.173833 1.119263 1.806904 0.000000 16 C 3.494526 2.205367 1.526361 2.185114 2.183305 17 H 4.193033 2.544338 2.185100 2.307426 2.928715 18 H 4.173899 2.517475 2.183307 2.928651 2.302261 19 O 4.060369 4.060429 4.673149 5.069070 5.568538 20 C 2.835307 4.363530 3.846938 4.130422 4.698381 21 O 3.074144 5.542861 4.630884 4.838186 5.349449 22 C 4.363524 2.835341 4.276340 4.725838 5.228376 23 O 5.542897 3.074402 5.309545 5.797051 6.228275 16 17 18 19 20 16 C 0.000000 17 H 1.119254 0.000000 18 H 1.119258 1.806896 0.000000 19 O 4.673133 5.068950 5.568585 0.000000 20 C 4.276299 4.725687 5.228398 1.398059 0.000000 21 O 5.309381 5.796790 6.228176 2.219760 1.219777 22 C 3.846922 4.130305 4.698407 1.398116 2.285199 23 O 4.631049 4.838268 5.349667 2.219717 3.403720 21 22 23 21 O 0.000000 22 C 3.403778 0.000000 23 O 4.418710 1.219791 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 -0.993913 0.671957 1.457470 2 6 0 -1.073827 1.289721 0.090093 3 6 0 -1.073921 -1.289627 0.090055 4 6 0 -0.994097 -0.671912 1.457464 5 1 0 -0.947820 1.315433 2.340567 6 1 0 -0.947836 -1.315417 2.340527 7 6 0 0.103001 0.774353 -0.751359 8 1 0 0.026946 1.181996 -1.793168 9 6 0 0.102933 -0.774287 -0.751387 10 1 0 0.026844 -1.181904 -1.793208 11 1 0 -1.064870 -2.407034 0.128800 12 1 0 -1.064734 2.407122 0.128876 13 6 0 -2.354024 -0.763096 -0.577728 14 1 0 -2.416787 -1.153649 -1.624750 15 1 0 -3.241749 -1.150991 -0.017164 16 6 0 -2.353944 0.763264 -0.577746 17 1 0 -2.416558 1.153777 -1.624794 18 1 0 -3.241693 1.151270 -0.017306 19 8 0 2.205119 -0.000098 0.108103 20 6 0 1.453708 -1.142634 -0.182691 21 8 0 2.001628 -2.209457 0.039858 22 6 0 1.453794 1.142565 -0.182687 23 8 0 2.002002 2.209253 0.039879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074225 0.8808794 0.6588530 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59079 -1.48410 -1.45152 -1.37192 -1.21485 Alpha occ. eigenvalues -- -1.21130 -1.18016 -0.97682 -0.89920 -0.86080 Alpha occ. eigenvalues -- -0.84863 -0.79906 -0.69272 -0.68467 -0.66532 Alpha occ. eigenvalues -- -0.64924 -0.62799 -0.60256 -0.58587 -0.56478 Alpha occ. eigenvalues -- -0.55564 -0.54857 -0.53323 -0.51259 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48050 -0.46137 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42466 -0.42098 -0.38709 Alpha virt. eigenvalues -- 0.01077 0.01957 0.03642 0.05673 0.07829 Alpha virt. eigenvalues -- 0.09018 0.09331 0.09996 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12370 0.12457 0.12555 0.12975 0.13514 Alpha virt. eigenvalues -- 0.13810 0.14448 0.14623 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16519 0.18180 0.18995 Alpha virt. eigenvalues -- 0.19508 0.22194 0.22603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167234 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067362 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167214 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849084 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849082 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.137578 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859786 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137601 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859785 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876655 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876660 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.155989 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.913102 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902582 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.155987 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.913107 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902580 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.245498 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692923 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254969 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.692920 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254947 Mulliken charges: 1 1 C -0.167234 2 C -0.067354 3 C -0.067362 4 C -0.167214 5 H 0.150916 6 H 0.150918 7 C -0.137578 8 H 0.140214 9 C -0.137601 10 H 0.140215 11 H 0.123345 12 H 0.123340 13 C -0.155989 14 H 0.086898 15 H 0.097418 16 C -0.155987 17 H 0.086893 18 H 0.097420 19 O -0.245498 20 C 0.307077 21 O -0.254969 22 C 0.307080 23 O -0.254947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016318 2 C 0.055986 3 C 0.055983 4 C -0.016296 7 C 0.002636 9 C 0.002614 13 C 0.028327 16 C 0.028326 19 O -0.245498 20 C 0.307077 21 O -0.254969 22 C 0.307080 23 O -0.254947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2977 Y= 0.0006 Z= -1.7633 Tot= 5.5835 N-N= 4.731029948550D+02 E-N=-8.478899424743D+02 KE=-4.736043041222D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RAM1|ZDO|C10H10O3|MM5713|22-Jan-20 16|0||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,1.0376158395,-0.9172771634,0.2010633603|C,2.5324584891 ,-1.0328338212,0.1019089099|C,1.6548879927,1.3926035194,0.114669652|C, 0.5803966027,0.3464031046,0.207847304|H,0.4275632141,-1.8226698905,0.2 654506953|H,-0.4675380533,0.6511935168,0.2783870597|C,2.9977568042,-0. 3097451453,-1.1705734122|H,4.1170888899,-0.3379238708,-1.2307666364|C, 2.4708700168,1.1464889461,-1.1629010866|H,3.3128279855,1.8849234592,-1 .2190560707|H,1.2374624963,2.4298757836,0.1161530619|H,2.875380793,-2. 0970162897,0.0923755234|C,2.6131566217,1.1732252006,1.2959529351|H,3.4 641400317,1.8968516915,1.2258302261|H,2.0670659499,1.3831538857,2.2501 354782|C,3.1325038744,-0.262044023,1.2883722284|H,4.2492494477,-0.2728 68384,1.2142604934|H,2.8505313442,-0.7816693663,2.2387509002|O,1.67592 12321,0.0458582166,-3.1412707347|C,1.6501673761,1.247857344,-2.4277563 849|O,1.0126998602,2.154386376,-2.9373606322|C,2.4276871582,-0.9009728 288,-2.4390686433|O,2.5160897734,-2.0006503311,-2.9594384569||Version= EM64W-G09RevD.01|State=1-A|HF=-0.1601708|RMSD=4.341e-009|RMSF=2.232e-0 05|Dipole=0.9017037,0.3156686,1.9780753|PG=C01 [X(C10H10O3)]||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 13:55:22 2016.