Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1796. 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 19-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Al der part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-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 2.85399 -0.78602 -0.67752 C 1.49304 -1.31334 -0.23126 C 1.50602 1.24581 -0.14489 C 2.86146 0.73607 -0.62689 H 3.65197 -1.20006 -0.00984 H 3.66389 1.09701 0.06579 C 1.21821 -0.84089 1.19375 H 0.22628 -1.23473 1.53282 H 1.99789 -1.25646 1.88178 C 1.22668 0.68117 1.24526 H 0.23946 1.06222 1.61157 H 2.01141 1.04056 1.95873 H 1.51168 2.36618 -0.10711 H 1.48737 -2.43369 -0.26908 O -2.44428 0.11977 0.28502 C -0.38029 0.68672 -0.81389 C -0.5142 -0.8298 -0.79304 H -0.31605 1.06955 -1.86187 H -0.52056 -1.24641 -1.83003 C -1.62793 1.22239 -0.11967 O -1.93596 2.39229 0.0871 C -1.83473 -1.11945 -0.08747 O -2.34247 -2.2112 0.15039 Add virtual bond connecting atoms C16 and C3 Dist= 3.93D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.04D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5262 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1397 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5262 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.121 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.0781 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5229 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.4304 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.4304 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.5226 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1176 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.525 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1176 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.525 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2273 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2273 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 109.0637 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 109.8732 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 132.9728 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 109.8746 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 90.3586 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 102.2544 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 109.0642 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 109.8742 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 127.9243 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 109.8752 calculate D2E/DX2 analytically ! ! A14 A(10,3,16) 91.5792 calculate D2E/DX2 analytically ! ! A15 A(13,3,16) 106.5187 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 109.4746 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4716 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.4757 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.8738 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.4686 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.2543 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.2569 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.8742 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.4759 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.4711 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.2576 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.2551 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 107.4672 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 110.5455 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 110.0848 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 99.0647 calculate D2E/DX2 analytically ! ! A34 A(3,16,20) 120.1052 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 111.045 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 105.7643 calculate D2E/DX2 analytically ! ! A37 A(18,16,20) 110.7069 calculate D2E/DX2 analytically ! ! A38 A(2,17,16) 98.405 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 99.4805 calculate D2E/DX2 analytically ! ! A40 A(2,17,22) 130.3855 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 111.045 calculate D2E/DX2 analytically ! ! A42 A(16,17,22) 105.7644 calculate D2E/DX2 analytically ! ! A43 A(19,17,22) 110.7069 calculate D2E/DX2 analytically ! ! A44 A(15,20,16) 108.9629 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 122.9492 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 128.0879 calculate D2E/DX2 analytically ! ! A47 A(15,22,17) 108.9629 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 122.9493 calculate D2E/DX2 analytically ! ! A49 A(17,22,23) 128.0878 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.542 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.9687 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 49.7872 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 61.6752 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -58.8141 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 171.0044 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 120.8008 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -120.6933 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0551 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -179.3055 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -61.7407 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 59.4798 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -58.817 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 58.7478 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 179.9683 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 44.3601 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 161.9249 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -76.8546 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) -43.3665 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) 69.7562 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) -162.46 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,16) 73.5208 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,19) -173.3565 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,22) -45.5727 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,16) -176.0374 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,19) -62.9147 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,22) 64.8691 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 59.4794 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -61.7392 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 58.7519 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) -48.3527 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,6) -169.5713 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -59.5417 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) 179.2366 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 61.6738 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 179.9679 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 58.7461 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -58.8166 calculate D2E/DX2 analytically ! ! D41 D(16,3,10,7) 71.7628 calculate D2E/DX2 analytically ! ! D42 D(16,3,10,11) -49.4589 calculate D2E/DX2 analytically ! ! D43 D(16,3,10,12) -167.0217 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,17) 51.4897 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,18) -64.9673 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,20) 174.6089 calculate D2E/DX2 analytically ! ! D47 D(10,3,16,17) -64.3407 calculate D2E/DX2 analytically ! ! D48 D(10,3,16,18) 179.2023 calculate D2E/DX2 analytically ! ! D49 D(10,3,16,20) 58.7785 calculate D2E/DX2 analytically ! ! D50 D(13,3,16,17) -175.6203 calculate D2E/DX2 analytically ! ! D51 D(13,3,16,18) 67.9227 calculate D2E/DX2 analytically ! ! D52 D(13,3,16,20) -52.5012 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0517 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.8031 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.692 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -120.6921 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0593 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 118.5642 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.8021 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -118.4465 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0584 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,16) 0.0 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) 180.0 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,17) 0.0 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) -180.0 calculate D2E/DX2 analytically ! ! D66 D(3,16,17,2) -5.0823 calculate D2E/DX2 analytically ! ! D67 D(3,16,17,19) -108.6888 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,22) 131.16 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,2) 103.6065 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,22) -120.1512 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,2) -136.2423 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,19) 120.1512 calculate D2E/DX2 analytically ! ! D74 D(20,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D75 D(3,16,20,15) -125.1802 calculate D2E/DX2 analytically ! ! D76 D(3,16,20,21) 54.8198 calculate D2E/DX2 analytically ! ! D77 D(17,16,20,15) 0.0 calculate D2E/DX2 analytically ! ! D78 D(17,16,20,21) -180.0 calculate D2E/DX2 analytically ! ! D79 D(18,16,20,15) 120.3722 calculate D2E/DX2 analytically ! ! D80 D(18,16,20,21) -59.6278 calculate D2E/DX2 analytically ! ! D81 D(2,17,22,15) 116.074 calculate D2E/DX2 analytically ! ! D82 D(2,17,22,23) -63.926 calculate D2E/DX2 analytically ! ! D83 D(16,17,22,15) 0.0 calculate D2E/DX2 analytically ! ! D84 D(16,17,22,23) 180.0 calculate D2E/DX2 analytically ! ! D85 D(19,17,22,15) -120.3722 calculate D2E/DX2 analytically ! ! D86 D(19,17,22,23) 59.6278 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.853986 -0.786022 -0.677519 2 6 0 1.493037 -1.313336 -0.231261 3 6 0 1.506015 1.245814 -0.144894 4 6 0 2.861455 0.736066 -0.626891 5 1 0 3.651970 -1.200061 -0.009841 6 1 0 3.663891 1.097007 0.065791 7 6 0 1.218206 -0.840885 1.193748 8 1 0 0.226281 -1.234734 1.532818 9 1 0 1.997892 -1.256455 1.881775 10 6 0 1.226681 0.681165 1.245260 11 1 0 0.239464 1.062219 1.611571 12 1 0 2.011409 1.040559 1.958728 13 1 0 1.511677 2.366181 -0.107111 14 1 0 1.487374 -2.433694 -0.269080 15 8 0 -2.444278 0.119770 0.285023 16 6 0 -0.380289 0.686715 -0.813892 17 6 0 -0.514205 -0.829801 -0.793040 18 1 0 -0.316053 1.069551 -1.861870 19 1 0 -0.520564 -1.246415 -1.830026 20 6 0 -1.627934 1.222388 -0.119671 21 8 0 -1.935963 2.392290 0.087100 22 6 0 -1.834728 -1.119446 -0.087472 23 8 0 -2.342470 -2.211199 0.150395 --------------------------------------------------------------------- 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 1.119822 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257392 2.173237 1.119817 2.298344 7 C 2.486046 1.526235 2.495818 2.915779 2.738766 8 H 3.462913 2.173206 3.256617 3.936056 3.757172 9 H 2.739378 2.173255 3.257404 3.318024 2.513437 10 C 2.915105 2.495815 1.526232 2.486051 3.316069 11 H 3.935944 3.257413 2.173253 3.462936 4.403644 12 H 3.316042 3.256621 2.173195 2.738744 3.403980 13 H 3.473261 3.681658 1.121018 2.179300 4.160336 14 H 2.179283 1.121010 3.681650 3.473256 2.504901 15 O 5.460636 4.221705 4.130087 5.418691 6.244448 16 C 3.556415 2.801609 2.078050 3.247508 4.523885 17 C 3.370456 2.139725 2.968090 3.724866 4.255292 18 H 3.859402 3.407322 2.509782 3.425338 4.932176 19 H 3.595528 2.571987 3.627381 4.100709 4.552501 20 C 4.942925 4.022786 3.134138 4.544050 5.810138 21 O 5.799131 5.058761 3.635305 5.125239 6.643747 22 C 4.737443 3.336508 4.093692 5.078191 5.487839 23 O 5.451580 3.957642 5.181599 6.030869 6.081232 6 7 8 9 10 6 H 0.000000 7 C 3.317995 0.000000 8 H 4.405264 1.119822 0.000000 9 H 3.407658 1.119817 1.805782 0.000000 10 C 2.739355 1.522945 2.180403 2.180433 0.000000 11 H 3.757306 2.180440 2.298340 2.922555 1.119814 12 H 2.513383 2.180412 2.923190 2.298342 1.119821 13 H 2.504540 3.473274 4.160312 4.161197 2.179314 14 H 4.161155 2.179302 2.504935 2.504535 3.473260 15 O 6.189732 3.893896 3.244004 4.916959 3.835774 16 C 4.159035 2.986531 3.093048 4.086353 2.611990 17 C 4.680455 2.636038 2.474249 3.694225 3.077072 18 H 4.422283 3.916698 4.138571 4.977904 3.490721 19 H 5.157074 3.511550 3.444798 4.485554 4.028128 20 C 5.296558 3.752690 3.493749 4.826703 3.210107 21 O 5.747745 4.650470 4.463262 5.657687 3.777777 22 C 5.930511 3.322578 2.624193 4.311111 3.793494 23 O 6.857678 3.955345 3.076208 4.769482 4.722641 11 12 13 14 15 11 H 0.000000 12 H 1.805762 0.000000 13 H 2.504538 2.504934 0.000000 14 H 4.161194 4.160309 4.802668 0.000000 15 O 3.138536 4.847916 4.566148 4.720709 0.000000 16 C 2.531397 3.678702 2.626724 3.677219 2.406053 17 C 3.151176 4.177224 3.845646 2.617886 2.406052 18 H 3.517591 4.473801 2.846230 4.249948 3.168687 19 H 4.213315 5.098607 4.488796 2.806778 3.168686 20 C 2.551476 4.194952 3.341493 4.805664 1.430371 21 O 2.970789 4.572955 3.453204 5.927582 2.337072 22 C 3.456686 4.862646 4.832019 3.577232 1.430371 23 O 4.417769 5.727151 5.989421 3.859167 2.337072 16 17 18 19 20 16 C 0.000000 17 C 1.522560 0.000000 18 H 1.117563 2.188424 0.000000 19 H 2.188423 1.117563 2.325196 0.000000 20 C 1.524961 2.430082 2.186241 3.201027 0.000000 21 O 2.478083 3.630139 2.858711 4.349586 1.227317 22 C 2.430082 1.524959 3.201026 2.186239 2.351167 23 O 3.630139 2.478080 4.349586 2.858709 3.517530 21 22 23 21 O 0.000000 22 C 3.517529 0.000000 23 O 4.621836 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 2.845262 -0.790798 -0.670457 2 6 0 1.480714 -1.314543 -0.231039 3 6 0 1.499278 1.244638 -0.146625 4 6 0 2.856057 0.731308 -0.620992 5 1 0 3.638699 -1.206182 0.001789 6 1 0 3.655644 1.090911 0.075669 7 6 0 1.199415 -0.840302 1.192113 8 1 0 0.204771 -1.231538 1.526205 9 1 0 1.974443 -1.257157 1.884611 10 6 0 1.211212 0.681765 1.242467 11 1 0 0.222962 1.065440 1.603213 12 1 0 1.992977 1.039879 1.959821 13 1 0 1.507386 2.365019 -0.109697 14 1 0 1.472605 -2.434914 -0.268003 15 8 0 -2.455897 0.128260 0.263132 16 6 0 -0.384752 0.689454 -0.825220 17 6 0 -0.522360 -0.826725 -0.803884 18 1 0 -0.314032 1.071296 -1.873143 19 1 0 -0.524182 -1.244155 -1.840560 20 6 0 -1.634807 1.228624 -0.138078 21 8 0 -1.941168 2.399415 0.066125 22 6 0 -1.847302 -1.112689 -0.105132 23 8 0 -2.358882 -2.203050 0.130889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960058 0.6930081 0.5306904 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 783.1653100296 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.89D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.496979833 A.U. after 17 cycles NFock= 17 Conv=0.33D-08 -V/T= 2.0115 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.51D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.02D-02 4.35D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.98D-04 3.73D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 9.95D-07 1.28D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.27D-09 4.42D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-12 1.37D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.36D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 404 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22932 -19.16931 -19.16809 -10.35129 -10.34872 Alpha occ. eigenvalues -- -10.25975 -10.25435 -10.25069 -10.24992 -10.24140 Alpha occ. eigenvalues -- -10.24060 -10.21446 -10.21402 -1.12090 -1.06030 Alpha occ. eigenvalues -- -1.02584 -0.86642 -0.80570 -0.75841 -0.75309 Alpha occ. eigenvalues -- -0.69466 -0.62054 -0.61761 -0.60931 -0.56380 Alpha occ. eigenvalues -- -0.51704 -0.51108 -0.50215 -0.48548 -0.46380 Alpha occ. eigenvalues -- -0.46294 -0.45439 -0.43086 -0.42499 -0.40597 Alpha occ. eigenvalues -- -0.40285 -0.39605 -0.39203 -0.37654 -0.36067 Alpha occ. eigenvalues -- -0.35925 -0.33215 -0.32138 -0.30054 -0.28657 Alpha occ. eigenvalues -- -0.25467 -0.25299 Alpha virt. eigenvalues -- -0.10096 -0.09053 -0.05727 0.01106 0.03520 Alpha virt. eigenvalues -- 0.06182 0.08867 0.09409 0.11773 0.12220 Alpha virt. eigenvalues -- 0.13455 0.14706 0.15456 0.16354 0.16582 Alpha virt. eigenvalues -- 0.17110 0.17515 0.19065 0.20164 0.22579 Alpha virt. eigenvalues -- 0.22843 0.26157 0.28295 0.31126 0.31775 Alpha virt. eigenvalues -- 0.33301 0.35337 0.37950 0.47191 0.48885 Alpha virt. eigenvalues -- 0.49801 0.50844 0.53163 0.54371 0.54853 Alpha virt. eigenvalues -- 0.55565 0.56325 0.57109 0.58195 0.59702 Alpha virt. eigenvalues -- 0.60101 0.61669 0.62185 0.63391 0.65262 Alpha virt. eigenvalues -- 0.65907 0.69363 0.69990 0.71358 0.71670 Alpha virt. eigenvalues -- 0.75899 0.77571 0.78427 0.80187 0.80510 Alpha virt. eigenvalues -- 0.81441 0.82700 0.82989 0.83593 0.84324 Alpha virt. eigenvalues -- 0.85200 0.85659 0.87273 0.88331 0.89613 Alpha virt. eigenvalues -- 0.91095 0.92017 0.94705 0.95448 0.97747 Alpha virt. eigenvalues -- 1.00852 1.01429 1.02920 1.03932 1.05526 Alpha virt. eigenvalues -- 1.06844 1.10664 1.12303 1.16115 1.19324 Alpha virt. eigenvalues -- 1.27180 1.30405 1.33648 1.36713 1.37720 Alpha virt. eigenvalues -- 1.38363 1.41570 1.43361 1.44102 1.49489 Alpha virt. eigenvalues -- 1.52125 1.58222 1.60135 1.63856 1.65302 Alpha virt. eigenvalues -- 1.67269 1.69824 1.70862 1.72514 1.73310 Alpha virt. eigenvalues -- 1.74678 1.75058 1.76942 1.78842 1.80662 Alpha virt. eigenvalues -- 1.81800 1.82016 1.82461 1.83880 1.85280 Alpha virt. eigenvalues -- 1.88268 1.92698 1.93378 1.94503 1.95514 Alpha virt. eigenvalues -- 1.96750 1.97270 2.00160 2.01359 2.03632 Alpha virt. eigenvalues -- 2.05868 2.07828 2.13328 2.15908 2.17067 Alpha virt. eigenvalues -- 2.21073 2.22967 2.26780 2.27116 2.28669 Alpha virt. eigenvalues -- 2.30235 2.32127 2.36688 2.39290 2.41483 Alpha virt. eigenvalues -- 2.44999 2.45436 2.47532 2.50957 2.57450 Alpha virt. eigenvalues -- 2.59670 2.61939 2.62670 2.64163 2.65768 Alpha virt. eigenvalues -- 2.66140 2.67767 2.71730 2.72360 2.75314 Alpha virt. eigenvalues -- 2.82394 2.92981 2.95138 3.04745 3.16473 Alpha virt. eigenvalues -- 3.95630 4.04134 4.06154 4.14087 4.17155 Alpha virt. eigenvalues -- 4.25846 4.31230 4.39206 4.46976 4.48196 Alpha virt. eigenvalues -- 4.64074 4.69967 4.82320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.149454 0.386138 -0.059518 0.497573 0.355238 -0.040412 2 C 0.386138 5.038785 -0.013934 -0.061284 -0.045904 0.004925 3 C -0.059518 -0.013934 5.029065 0.382569 0.004759 -0.046343 4 C 0.497573 -0.061284 0.382569 5.143708 -0.040299 0.354009 5 H 0.355238 -0.045904 0.004759 -0.040299 0.556585 -0.004775 6 H -0.040412 0.004925 -0.046343 0.354009 -0.004775 0.562373 7 C -0.046843 0.358048 -0.047025 -0.032416 0.001618 -0.000200 8 H 0.005025 -0.034077 0.002498 0.001199 -0.000337 0.000049 9 H -0.006288 -0.045334 0.002921 0.001249 0.004845 -0.000012 10 C -0.032583 -0.049423 0.360243 -0.044842 -0.000048 0.001068 11 H 0.001206 0.002301 -0.034272 0.005120 0.000051 -0.000350 12 H 0.001235 0.003396 -0.044356 -0.006769 -0.000058 0.005172 13 H 0.006263 0.000129 0.360095 -0.045950 -0.000221 -0.002017 14 H -0.047415 0.359391 0.000168 0.006348 -0.002144 -0.000218 15 O -0.000001 0.000268 0.000370 -0.000003 0.000000 0.000000 16 C -0.003247 -0.022025 0.245514 -0.006684 0.000064 0.001334 17 C -0.003200 0.226121 -0.019821 -0.001266 0.000978 0.000014 18 H 0.000268 0.002782 -0.014921 -0.000356 0.000009 -0.000018 19 H 0.000094 -0.012045 0.001848 0.000046 -0.000014 0.000004 20 C -0.000010 0.000756 -0.004515 0.000293 0.000001 -0.000001 21 O 0.000000 -0.000013 0.000265 0.000015 0.000000 0.000000 22 C 0.000101 -0.000377 0.000292 -0.000007 0.000002 0.000000 23 O 0.000000 -0.000251 -0.000006 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.046843 0.005025 -0.006288 -0.032583 0.001206 0.001235 2 C 0.358048 -0.034077 -0.045334 -0.049423 0.002301 0.003396 3 C -0.047025 0.002498 0.002921 0.360243 -0.034272 -0.044356 4 C -0.032416 0.001199 0.001249 -0.044842 0.005120 -0.006769 5 H 0.001618 -0.000337 0.004845 -0.000048 0.000051 -0.000058 6 H -0.000200 0.000049 -0.000012 0.001068 -0.000350 0.005172 7 C 5.119332 0.370169 0.372139 0.336098 -0.033634 -0.039088 8 H 0.370169 0.566948 -0.033781 -0.033282 -0.007189 0.004202 9 H 0.372139 -0.033781 0.607705 -0.038018 0.004207 -0.012929 10 C 0.336098 -0.033282 -0.038018 5.114925 0.369343 0.372814 11 H -0.033634 -0.007189 0.004207 0.369343 0.566882 -0.034186 12 H -0.039088 0.004202 -0.012929 0.372814 -0.034186 0.608520 13 H 0.006067 -0.000115 -0.000139 -0.047282 -0.000928 -0.003082 14 H -0.047780 -0.000813 -0.003350 0.006052 -0.000123 -0.000126 15 O -0.000001 -0.000176 0.000000 -0.000261 0.000010 0.000002 16 C -0.023450 0.000533 0.000092 -0.024259 -0.016160 0.005158 17 C -0.022094 -0.014733 0.004946 -0.018979 0.001065 -0.000042 18 H 0.000411 -0.000096 0.000013 0.000886 0.000816 -0.000103 19 H 0.000773 0.000886 -0.000090 0.000222 -0.000076 0.000009 20 C 0.000390 0.000443 -0.000019 -0.005660 0.006615 0.000216 21 O 0.000049 -0.000004 0.000000 -0.001253 0.002158 -0.000021 22 C -0.005990 0.003320 0.000247 0.000839 0.000635 -0.000039 23 O -0.000654 0.001958 -0.000013 0.000036 -0.000017 0.000000 13 14 15 16 17 18 1 C 0.006263 -0.047415 -0.000001 -0.003247 -0.003200 0.000268 2 C 0.000129 0.359391 0.000268 -0.022025 0.226121 0.002782 3 C 0.360095 0.000168 0.000370 0.245514 -0.019821 -0.014921 4 C -0.045950 0.006348 -0.000003 -0.006684 -0.001266 -0.000356 5 H -0.000221 -0.002144 0.000000 0.000064 0.000978 0.000009 6 H -0.002017 -0.000218 0.000000 0.001334 0.000014 -0.000018 7 C 0.006067 -0.047780 -0.000001 -0.023450 -0.022094 0.000411 8 H -0.000115 -0.000813 -0.000176 0.000533 -0.014733 -0.000096 9 H -0.000139 -0.003350 0.000000 0.000092 0.004946 0.000013 10 C -0.047282 0.006052 -0.000261 -0.024259 -0.018979 0.000886 11 H -0.000928 -0.000123 0.000010 -0.016160 0.001065 0.000816 12 H -0.003082 -0.000126 0.000002 0.005158 -0.000042 -0.000103 13 H 0.587681 -0.000013 0.000006 -0.017038 0.001288 0.000027 14 H -0.000013 0.592663 -0.000003 0.001598 -0.018517 -0.000086 15 O 0.000006 -0.000003 8.333251 -0.085467 -0.086596 0.001676 16 C -0.017038 0.001598 -0.085467 5.428021 0.236202 0.350995 17 C 0.001288 -0.018517 -0.086596 0.236202 5.441162 -0.034591 18 H 0.000027 -0.000086 0.001676 0.350995 -0.034591 0.534657 19 H -0.000046 -0.000377 0.001817 -0.034030 0.356000 -0.007971 20 C -0.000525 -0.000034 0.197123 0.307137 -0.042680 -0.027890 21 O 0.000970 0.000000 -0.052555 -0.068801 0.003519 -0.000997 22 C -0.000016 -0.000320 0.203408 -0.040975 0.311763 0.004172 23 O 0.000000 0.000261 -0.052818 0.003410 -0.067617 -0.000045 19 20 21 22 23 1 C 0.000094 -0.000010 0.000000 0.000101 0.000000 2 C -0.012045 0.000756 -0.000013 -0.000377 -0.000251 3 C 0.001848 -0.004515 0.000265 0.000292 -0.000006 4 C 0.000046 0.000293 0.000015 -0.000007 0.000000 5 H -0.000014 0.000001 0.000000 0.000002 0.000000 6 H 0.000004 -0.000001 0.000000 0.000000 0.000000 7 C 0.000773 0.000390 0.000049 -0.005990 -0.000654 8 H 0.000886 0.000443 -0.000004 0.003320 0.001958 9 H -0.000090 -0.000019 0.000000 0.000247 -0.000013 10 C 0.000222 -0.005660 -0.001253 0.000839 0.000036 11 H -0.000076 0.006615 0.002158 0.000635 -0.000017 12 H 0.000009 0.000216 -0.000021 -0.000039 0.000000 13 H -0.000046 -0.000525 0.000970 -0.000016 0.000000 14 H -0.000377 -0.000034 0.000000 -0.000320 0.000261 15 O 0.001817 0.197123 -0.052555 0.203408 -0.052818 16 C -0.034030 0.307137 -0.068801 -0.040975 0.003410 17 C 0.356000 -0.042680 0.003519 0.311763 -0.067617 18 H -0.007971 -0.027890 -0.000997 0.004172 -0.000045 19 H 0.531079 0.003738 -0.000040 -0.031883 -0.000758 20 C 0.003738 4.398889 0.564144 -0.016550 -0.000098 21 O -0.000040 0.564144 7.989456 -0.000123 -0.000019 22 C -0.031883 -0.016550 -0.000123 4.394176 0.563120 23 O -0.000758 -0.000098 -0.000019 0.563120 7.987643 Mulliken charges: 1 1 C -0.163079 2 C -0.098372 3 C -0.105895 4 C -0.152253 5 H 0.169650 6 H 0.165399 7 C -0.265919 8 H 0.167372 9 H 0.141608 10 C -0.266638 11 H 0.166526 12 H 0.140077 13 H 0.154844 14 H 0.154838 15 O -0.460049 16 C -0.237923 17 C -0.252923 18 H 0.190364 19 H 0.190814 20 C 0.618237 21 O -0.436748 22 C 0.614204 23 O -0.434133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006570 2 C 0.056466 3 C 0.048949 4 C 0.013146 7 C 0.043061 10 C 0.039965 15 O -0.460049 16 C -0.047559 17 C -0.062109 20 C 0.618237 21 O -0.436748 22 C 0.614204 23 O -0.434133 APT charges: 1 1 C -0.278163 2 C -0.743476 3 C -0.698861 4 C -0.292607 5 H 0.542747 6 H 0.531702 7 C -0.777729 8 H 0.277131 9 H 0.562688 10 C -0.781688 11 H 0.276413 12 H 0.558221 13 H 0.540467 14 H 0.541501 15 O -0.181843 16 C -0.663932 17 C -0.673407 18 H 0.513052 19 H 0.525394 20 C -0.316730 21 O 0.414772 22 C -0.358531 23 O 0.482879 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.264584 2 C -0.201975 3 C -0.158393 4 C 0.239095 7 C 0.062090 10 C 0.052946 15 O -0.181843 16 C -0.150880 17 C -0.148012 20 C -0.316730 21 O 0.414772 22 C -0.358531 23 O 0.482879 Electronic spatial extent (au): = 2173.2646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9465 Y= -0.3684 Z= -0.1678 Tot= 4.9630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.6762 YY= -85.4169 ZZ= -72.9677 XY= -0.5272 XZ= 7.9076 YZ= 0.1422 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6559 YY= -5.3966 ZZ= 7.0526 XY= -0.5272 XZ= 7.9076 YZ= 0.1422 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.6579 YYY= -3.4092 ZZZ= 2.4210 XYY= 24.8351 XXY= 3.1653 XXZ= 9.7120 XZZ= -17.4968 YZZ= 0.4034 YYZ= -0.2260 XYZ= -0.5298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1696.8541 YYYY= -880.7866 ZZZZ= -314.8280 XXXY= -15.1188 XXXZ= 73.1374 YYYX= 2.0411 YYYZ= 0.7732 ZZZX= 15.8947 ZZZY= -0.6346 XXYY= -468.4876 XXZZ= -345.1647 YYZZ= -184.3778 XXYZ= 0.6172 YYXZ= 12.6799 ZZXY= 1.2036 N-N= 7.831653100296D+02 E-N=-2.991675887729D+03 KE= 6.055406448677D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 272.042 6.473 245.359 -3.449 2.718 127.702 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031554570 0.117461399 0.038571467 2 6 -0.027773938 -0.056847702 0.003711082 3 6 -0.034312014 0.038051191 -0.005326196 4 6 -0.030995887 -0.117476730 0.037337145 5 1 -0.002094137 -0.008479412 -0.031247514 6 1 -0.001086652 0.009521880 -0.031009979 7 6 -0.000592016 -0.013308905 0.023282266 8 1 0.018780289 0.001314503 -0.001808795 9 1 -0.008833981 0.003722816 -0.007342687 10 6 0.002440201 0.012366168 0.024827450 11 1 0.017563390 -0.001043515 -0.002512804 12 1 -0.009891705 -0.002862431 -0.006764558 13 1 -0.010542311 -0.016777762 -0.005832295 14 1 -0.007320003 0.017262436 -0.002973125 15 8 0.020662793 -0.002347177 -0.012098356 16 6 0.036214133 0.002778768 -0.031044478 17 6 0.044787088 0.018187559 -0.037493342 18 1 -0.003500018 -0.000346398 0.016424435 19 1 -0.001725731 0.000824217 0.017665228 20 6 0.006401354 0.033955970 0.010000327 21 8 0.005427896 -0.050413913 -0.005324246 22 6 0.004304353 -0.033883941 0.017504576 23 8 0.013641466 0.048340980 -0.008545601 ------------------------------------------------------------------- Cartesian Forces: Max 0.117476730 RMS 0.029397398 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084987151 RMS 0.015383735 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02917 -0.01030 0.00085 0.00560 0.00650 Eigenvalues --- 0.00952 0.01143 0.01222 0.01550 0.02099 Eigenvalues --- 0.02166 0.02327 0.02560 0.02643 0.03178 Eigenvalues --- 0.03224 0.03339 0.03752 0.03916 0.04072 Eigenvalues --- 0.04305 0.04377 0.04791 0.04950 0.05141 Eigenvalues --- 0.05498 0.06149 0.06869 0.06924 0.07258 Eigenvalues --- 0.07702 0.07753 0.09768 0.10191 0.11323 Eigenvalues --- 0.13852 0.14543 0.16558 0.17945 0.18292 Eigenvalues --- 0.19994 0.20246 0.21605 0.22018 0.24380 Eigenvalues --- 0.24465 0.25130 0.25530 0.27672 0.27946 Eigenvalues --- 0.28437 0.28945 0.29035 0.29295 0.29485 Eigenvalues --- 0.29494 0.29564 0.29582 0.29797 0.29940 Eigenvalues --- 0.31613 0.75125 0.75892 Eigenvectors required to have negative eigenvalues: R6 R10 A8 D67 A14 1 -0.69890 -0.57814 0.10920 -0.09352 0.09201 D69 D4 A33 D73 D30 1 0.08298 -0.08209 0.07946 -0.07934 0.07785 RFO step: Lambda0=6.907631923D-02 Lambda=-1.17587087D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.03272193 RMS(Int)= 0.00369253 Iteration 2 RMS(Cart)= 0.00579415 RMS(Int)= 0.00032357 Iteration 3 RMS(Cart)= 0.00000667 RMS(Int)= 0.00032353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.02381 0.00000 -0.04233 -0.04222 2.84194 R2 2.87795 -0.08499 0.00000 -0.07517 -0.07475 2.80321 R3 2.11616 -0.01700 0.00000 -0.01092 -0.01092 2.10524 R4 2.88417 0.01459 0.00000 -0.00312 -0.00292 2.88124 R5 2.11840 -0.01712 0.00000 -0.01395 -0.01395 2.10445 R6 4.04349 -0.05217 0.00000 0.24858 0.24844 4.29194 R7 2.88416 -0.02289 0.00000 -0.02203 -0.02182 2.86234 R8 2.88416 0.01626 0.00000 0.00906 0.00885 2.89301 R9 2.11842 -0.01702 0.00000 -0.01261 -0.01261 2.10581 R10 3.92695 -0.05689 0.00000 -0.00784 -0.00791 3.91904 R11 2.11615 -0.01690 0.00000 -0.01220 -0.01220 2.10395 R12 2.11616 -0.01765 0.00000 -0.01349 -0.01349 2.10266 R13 2.11615 -0.01204 0.00000 -0.00606 -0.00606 2.11009 R14 2.87795 0.01873 0.00000 0.01537 0.01535 2.89330 R15 2.11614 -0.01667 0.00000 -0.01149 -0.01149 2.10465 R16 2.11615 -0.01216 0.00000 -0.00921 -0.00921 2.10694 R17 2.70301 -0.01952 0.00000 -0.01921 -0.01917 2.68384 R18 2.70301 -0.01894 0.00000 -0.00283 -0.00273 2.70028 R19 2.87722 -0.01288 0.00000 -0.02809 -0.02857 2.84865 R20 2.11189 -0.01573 0.00000 -0.01042 -0.01042 2.10147 R21 2.88176 -0.02157 0.00000 -0.01100 -0.01108 2.87068 R22 2.11189 -0.01669 0.00000 -0.01550 -0.01550 2.09638 R23 2.88176 -0.02082 0.00000 -0.02786 -0.02783 2.85392 R24 2.31929 -0.05031 0.00000 -0.01357 -0.01357 2.30573 R25 2.31929 -0.05030 0.00000 -0.01364 -0.01364 2.30566 A1 1.91767 0.01826 0.00000 0.01131 0.01173 1.92940 A2 1.91065 0.00472 0.00000 0.01849 0.01804 1.92869 A3 1.92433 0.00014 0.00000 0.01436 0.01369 1.93802 A4 1.90352 -0.01288 0.00000 0.02014 0.01874 1.92226 A5 1.91765 0.01874 0.00000 0.04375 0.04295 1.96060 A6 2.32081 -0.03876 0.00000 -0.05131 -0.05123 2.26958 A7 1.91767 -0.00032 0.00000 0.01871 0.01765 1.93533 A8 1.57706 0.03263 0.00000 -0.02020 -0.02014 1.55692 A9 1.78468 0.00446 0.00000 -0.01089 -0.01050 1.77417 A10 1.90353 -0.01568 0.00000 -0.01010 -0.01047 1.89306 A11 1.91767 0.01996 0.00000 0.01693 0.01683 1.93449 A12 2.23270 -0.03216 0.00000 -0.01533 -0.01493 2.21777 A13 1.91768 -0.00171 0.00000 0.00739 0.00763 1.92532 A14 1.59836 0.03417 0.00000 0.02052 0.02067 1.61903 A15 1.85910 -0.00206 0.00000 -0.01637 -0.01671 1.84239 A16 1.91766 0.01893 0.00000 0.03529 0.03535 1.95301 A17 1.92433 -0.00177 0.00000 0.01412 0.01280 1.93714 A18 1.91069 0.00746 0.00000 0.01667 0.01549 1.92619 A19 1.91064 0.00272 0.00000 0.00657 0.00633 1.91697 A20 1.91071 0.00039 0.00000 -0.01621 -0.01612 1.89459 A21 1.91766 -0.00614 0.00000 0.00589 0.00605 1.92371 A22 1.87568 -0.00298 0.00000 0.00069 0.00074 1.87642 A23 1.92430 0.00113 0.00000 0.00337 0.00343 1.92773 A24 1.92435 0.00499 0.00000 -0.00056 -0.00078 1.92357 A25 1.91767 -0.00463 0.00000 -0.00151 -0.00174 1.91593 A26 1.91071 0.00055 0.00000 0.00097 0.00117 1.91188 A27 1.91063 0.00164 0.00000 0.00029 0.00023 1.91086 A28 1.92436 0.00208 0.00000 0.00326 0.00335 1.92770 A29 1.92431 0.00330 0.00000 -0.00155 -0.00151 1.92281 A30 1.87566 -0.00286 0.00000 -0.00143 -0.00147 1.87419 A31 1.92938 0.00679 0.00000 0.00123 0.00119 1.93058 A32 1.92134 0.00059 0.00000 0.03089 0.03081 1.95215 A33 1.72900 0.00429 0.00000 -0.01407 -0.01421 1.71479 A34 2.09623 -0.00991 0.00000 -0.02941 -0.02945 2.06678 A35 1.93810 0.00042 0.00000 0.00621 0.00623 1.94433 A36 1.84594 0.00326 0.00000 0.00002 0.00030 1.84623 A37 1.93220 0.00161 0.00000 0.00801 0.00766 1.93986 A38 1.71749 0.00972 0.00000 -0.02836 -0.02869 1.68880 A39 1.73626 0.00297 0.00000 -0.03220 -0.03196 1.70430 A40 2.27566 -0.01392 0.00000 0.00685 0.00719 2.28285 A41 1.93810 0.00090 0.00000 0.01932 0.01850 1.95660 A42 1.84594 -0.00210 0.00000 0.00807 0.00806 1.85399 A43 1.93220 0.00399 0.00000 0.02597 0.02555 1.95775 A44 1.90176 -0.00548 0.00000 -0.00361 -0.00380 1.89796 A45 2.14587 -0.00680 0.00000 -0.00295 -0.00285 2.14302 A46 2.23556 0.01227 0.00000 0.00656 0.00665 2.24221 A47 1.90176 -0.00248 0.00000 -0.00571 -0.00575 1.89601 A48 2.14587 -0.00773 0.00000 -0.00899 -0.00898 2.13689 A49 2.23555 0.01020 0.00000 0.01470 0.01472 2.25027 D1 -1.03920 -0.00308 0.00000 0.03196 0.03236 -1.00685 D2 3.14105 -0.00618 0.00000 -0.03041 -0.03129 3.10975 D3 0.86895 0.00579 0.00000 -0.01223 -0.01203 0.85692 D4 1.07644 0.01165 0.00000 0.06866 0.06931 1.14575 D5 -1.02650 0.00856 0.00000 0.00629 0.00566 -1.02084 D6 2.98459 0.02053 0.00000 0.02447 0.02492 3.00951 D7 0.00091 -0.00220 0.00000 -0.01578 -0.01564 -0.01473 D8 2.10837 0.01814 0.00000 0.03673 0.03713 2.14550 D9 -2.10650 -0.01993 0.00000 -0.05525 -0.05542 -2.16192 D10 0.00096 0.00042 0.00000 -0.00274 -0.00265 -0.00169 D11 -3.12947 -0.01201 0.00000 -0.03057 -0.03092 3.12280 D12 -1.07758 -0.01380 0.00000 -0.03536 -0.03576 -1.11334 D13 1.03812 -0.01126 0.00000 -0.04265 -0.04317 0.99495 D14 -1.02655 0.00278 0.00000 0.04718 0.04728 -0.97927 D15 1.02534 0.00099 0.00000 0.04238 0.04244 1.06778 D16 3.14104 0.00353 0.00000 0.03509 0.03503 -3.10712 D17 0.77423 0.01967 0.00000 0.02973 0.02980 0.80403 D18 2.82612 0.01788 0.00000 0.02494 0.02496 2.85108 D19 -1.34137 0.02042 0.00000 0.01765 0.01755 -1.32382 D20 -0.75689 -0.00115 0.00000 0.02270 0.02231 -0.73458 D21 1.21747 0.00286 0.00000 0.02838 0.02836 1.24583 D22 -2.83546 0.00060 0.00000 0.03644 0.03623 -2.79923 D23 1.28318 -0.00419 0.00000 0.00610 0.00646 1.28964 D24 -3.02564 -0.00018 0.00000 0.01179 0.01251 -3.01313 D25 -0.79539 -0.00244 0.00000 0.01985 0.02038 -0.77501 D26 -3.07243 0.00352 0.00000 0.01964 0.01922 -3.05321 D27 -1.09807 0.00752 0.00000 0.02532 0.02527 -1.07280 D28 1.13218 0.00527 0.00000 0.03338 0.03315 1.16533 D29 1.03811 0.00510 0.00000 -0.00831 -0.00821 1.02990 D30 -1.07755 -0.00944 0.00000 -0.05872 -0.05892 -1.13647 D31 3.14108 0.00548 0.00000 0.00487 0.00494 -3.13717 D32 1.02541 -0.00905 0.00000 -0.04555 -0.04577 0.97965 D33 -0.84391 -0.00870 0.00000 -0.01841 -0.01844 -0.86235 D34 -2.95958 -0.02324 0.00000 -0.06882 -0.06915 -3.02873 D35 -1.03920 0.01000 0.00000 0.02351 0.02341 -1.01578 D36 3.12827 0.01001 0.00000 0.01981 0.01963 -3.13528 D37 1.07641 0.01220 0.00000 0.02082 0.02060 1.09701 D38 3.14103 -0.00369 0.00000 0.00448 0.00461 -3.13754 D39 1.02531 -0.00368 0.00000 0.00078 0.00083 1.02614 D40 -1.02654 -0.00150 0.00000 0.00179 0.00180 -1.02475 D41 1.25250 -0.01454 0.00000 0.01297 0.01319 1.26569 D42 -0.86322 -0.01453 0.00000 0.00927 0.00941 -0.85381 D43 -2.91508 -0.01235 0.00000 0.01028 0.01038 -2.90470 D44 0.89866 0.00017 0.00000 0.01489 0.01462 0.91328 D45 -1.13389 -0.00261 0.00000 0.00365 0.00355 -1.13034 D46 3.04750 -0.00274 0.00000 0.01971 0.01911 3.06660 D47 -1.12296 0.00414 0.00000 0.01655 0.01667 -1.10629 D48 3.12767 0.00136 0.00000 0.00531 0.00560 3.13327 D49 1.02588 0.00123 0.00000 0.02137 0.02116 1.04704 D50 -3.06515 -0.00500 0.00000 0.00440 0.00452 -3.06063 D51 1.18547 -0.00778 0.00000 -0.00684 -0.00655 1.17893 D52 -0.91632 -0.00791 0.00000 0.00922 0.00901 -0.90731 D53 0.00090 0.00117 0.00000 0.02325 0.02301 0.02391 D54 2.10841 0.00019 0.00000 0.02557 0.02548 2.13389 D55 -2.10647 0.00000 0.00000 0.02486 0.02480 -2.08167 D56 -2.10647 0.00102 0.00000 0.00913 0.00891 -2.09756 D57 0.00104 0.00004 0.00000 0.01145 0.01138 0.01242 D58 2.06934 -0.00015 0.00000 0.01074 0.01071 2.08004 D59 2.10839 0.00089 0.00000 0.00653 0.00635 2.11475 D60 -2.06728 -0.00008 0.00000 0.00885 0.00882 -2.05846 D61 0.00102 -0.00027 0.00000 0.00814 0.00815 0.00917 D62 0.00000 0.00102 0.00000 0.00006 0.00011 0.00011 D63 3.14159 0.00197 0.00000 0.00219 0.00230 -3.13930 D64 0.00000 -0.00126 0.00000 0.00154 0.00142 0.00142 D65 -3.14159 0.00085 0.00000 -0.00270 -0.00275 3.13884 D66 -0.08870 0.00155 0.00000 -0.00956 -0.00990 -0.09860 D67 -1.89698 -0.00613 0.00000 0.03333 0.03354 -1.86344 D68 2.28917 -0.01016 0.00000 -0.01349 -0.01352 2.27565 D69 1.80827 0.00719 0.00000 -0.00672 -0.00696 1.80132 D70 0.00000 -0.00049 0.00000 0.03617 0.03648 0.03648 D71 -2.09703 -0.00452 0.00000 -0.01064 -0.01058 -2.10761 D72 -2.37788 0.01135 0.00000 0.00636 0.00596 -2.37192 D73 2.09703 0.00366 0.00000 0.04925 0.04940 2.14643 D74 0.00000 -0.00036 0.00000 0.00243 0.00234 0.00234 D75 -2.18481 0.00333 0.00000 -0.02209 -0.02193 -2.20674 D76 0.95679 0.00231 0.00000 -0.02436 -0.02428 0.93250 D77 0.00000 -0.00037 0.00000 -0.00162 -0.00157 -0.00157 D78 -3.14159 -0.00139 0.00000 -0.00389 -0.00392 3.13767 D79 2.10089 0.00299 0.00000 0.01025 0.01039 2.11128 D80 -1.04070 0.00197 0.00000 0.00798 0.00804 -1.03267 D81 2.02587 0.00313 0.00000 -0.03133 -0.03152 1.99435 D82 -1.11572 0.00088 0.00000 -0.02681 -0.02700 -1.14272 D83 0.00000 0.00098 0.00000 -0.00249 -0.00235 -0.00235 D84 3.14159 -0.00127 0.00000 0.00203 0.00217 -3.13942 D85 -2.10089 -0.00103 0.00000 -0.04482 -0.04483 -2.14572 D86 1.04070 -0.00328 0.00000 -0.04030 -0.04030 1.00040 Item Value Threshold Converged? Maximum Force 0.084987 0.000450 NO RMS Force 0.015384 0.000300 NO Maximum Displacement 0.156130 0.001800 NO RMS Displacement 0.036708 0.001200 NO Predicted change in Energy=-1.434794D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.866437 -0.761214 -0.663381 2 6 0 1.559658 -1.341309 -0.197008 3 6 0 1.482639 1.233033 -0.135311 4 6 0 2.824572 0.720834 -0.616074 5 1 0 3.709480 -1.157238 -0.052203 6 1 0 3.643790 1.122783 0.021806 7 6 0 1.247481 -0.862493 1.216482 8 1 0 0.270683 -1.278836 1.549022 9 1 0 2.032606 -1.255658 1.906278 10 6 0 1.220511 0.667632 1.263013 11 1 0 0.233435 1.028377 1.631721 12 1 0 1.997515 1.044537 1.968215 13 1 0 1.469139 2.347029 -0.110923 14 1 0 1.547003 -2.453542 -0.251291 15 8 0 -2.457092 0.163295 0.264383 16 6 0 -0.390422 0.668890 -0.824005 17 6 0 -0.567147 -0.828055 -0.806596 18 1 0 -0.301324 1.054930 -1.863087 19 1 0 -0.537692 -1.263771 -1.826381 20 6 0 -1.616888 1.237781 -0.131327 21 8 0 -1.893572 2.406555 0.083497 22 6 0 -1.882868 -1.089615 -0.112865 23 8 0 -2.425090 -2.156264 0.125671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503890 0.000000 3 C 2.484105 2.576233 0.000000 4 C 1.483394 2.455210 1.514683 0.000000 5 H 1.114045 2.162541 3.267893 2.151317 0.000000 6 H 2.150163 3.234692 2.169658 1.113361 2.282167 7 C 2.482975 1.524688 2.504770 2.890052 2.785296 8 H 3.449725 2.171170 3.258113 3.899829 3.795265 9 H 2.746434 2.157505 3.265598 3.300907 2.580163 10 C 2.908895 2.506497 1.530915 2.471196 3.354834 11 H 3.924644 3.273917 2.173660 3.444003 4.437950 12 H 3.307728 3.251487 2.173810 2.732647 3.443940 13 H 3.452366 3.690453 1.114344 2.176439 4.159623 14 H 2.185109 1.113629 3.688961 3.441208 2.529101 15 O 5.482283 4.314046 4.101899 5.383496 6.314321 16 C 3.560637 2.869990 2.073865 3.222130 4.554078 17 C 3.437220 2.271195 2.983342 3.733512 4.355113 18 H 3.843486 3.461363 2.489870 3.381994 4.925397 19 H 3.632248 2.657018 3.629805 4.087581 4.604077 20 C 4.937537 4.092245 3.099533 4.497642 5.840597 21 O 5.766306 5.103917 3.581038 5.058848 6.641779 22 C 4.792371 3.452741 4.089234 5.068623 5.593087 23 O 5.528927 4.080012 5.179363 6.032150 6.217930 6 7 8 9 10 6 H 0.000000 7 C 3.333297 0.000000 8 H 4.413390 1.112681 0.000000 9 H 3.435714 1.116611 1.797928 0.000000 10 C 2.760443 1.531070 2.184653 2.184567 0.000000 11 H 3.772435 2.185430 2.308995 2.920481 1.113733 12 H 2.550462 2.182755 2.925018 2.301296 1.114945 13 H 2.499101 3.480254 4.163965 4.167247 2.184008 14 H 4.154660 2.185294 2.500011 2.515123 3.484458 15 O 6.180633 3.960125 3.342273 4.986646 3.844006 16 C 4.146840 3.031740 3.140374 4.126669 2.636428 17 C 4.714235 2.717886 2.540492 3.781699 3.117063 18 H 4.372796 3.944496 4.173265 4.999416 3.498354 19 H 5.157153 3.550617 3.470885 4.532024 4.045485 20 C 5.264163 3.798994 3.566491 4.867020 3.212490 21 O 5.684564 4.672959 4.518171 5.670027 3.756678 22 C 5.954561 3.408494 2.726803 4.408566 3.822554 23 O 6.898859 4.043697 3.172223 4.883924 4.749563 11 12 13 14 15 11 H 0.000000 12 H 1.795958 0.000000 13 H 2.510501 2.509677 0.000000 14 H 4.170726 4.167221 4.803254 0.000000 15 O 3.139572 4.850067 4.508307 4.811084 0.000000 16 C 2.559105 3.693216 2.604343 3.719033 2.389840 17 C 3.167438 4.217069 3.835568 2.724005 2.387816 18 H 3.535584 4.468069 2.806089 4.280605 3.157290 19 H 4.219840 5.114149 4.473035 2.870961 3.176777 20 C 2.564349 4.184415 3.279392 4.863175 1.420228 21 O 2.969938 4.532970 3.368853 5.964075 2.320019 22 C 3.465286 4.893145 4.800674 3.693708 1.428927 23 O 4.413375 5.761903 5.958242 4.001000 2.323923 16 17 18 19 20 16 C 0.000000 17 C 1.507441 0.000000 18 H 1.112051 2.175424 0.000000 19 H 2.182115 1.109359 2.331007 0.000000 20 C 1.519098 2.413633 2.182461 3.208681 0.000000 21 O 2.470324 3.607544 2.855054 4.354003 1.220138 22 C 2.413598 1.510232 3.188045 2.185399 2.342618 23 O 3.608775 2.466823 4.333280 2.858203 3.498397 21 22 23 21 O 0.000000 22 C 3.501696 0.000000 23 O 4.593866 1.220101 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864482 -0.749288 -0.682542 2 6 0 1.563079 -1.336450 -0.210019 3 6 0 1.471464 1.237465 -0.150478 4 6 0 2.814264 0.732540 -0.636486 5 1 0 3.712402 -1.139837 -0.074595 6 1 0 3.633868 1.139839 -0.002507 7 6 0 1.254188 -0.858044 1.204331 8 1 0 0.281240 -1.279685 1.541450 9 1 0 2.044511 -1.245990 1.891140 10 6 0 1.218584 0.671946 1.249501 11 1 0 0.231028 1.027355 1.622082 12 1 0 1.996407 1.054024 1.951006 13 1 0 1.451638 2.351388 -0.127107 14 1 0 1.556613 -2.448791 -0.263175 15 8 0 -2.460281 0.145414 0.267109 16 6 0 -0.401236 0.661845 -0.830603 17 6 0 -0.569240 -0.836077 -0.810994 18 1 0 -0.318810 1.047364 -1.870429 19 1 0 -0.541630 -1.272624 -1.830474 20 6 0 -1.627993 1.224337 -0.133232 21 8 0 -1.910499 2.391708 0.081647 22 6 0 -1.880452 -1.104535 -0.111385 23 8 0 -2.415483 -2.174058 0.130500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3023953 0.6844207 0.5280932 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.8575178910 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.85D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000375 -0.002546 0.000051 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.511282233 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0111 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 -0.030763563 0.101534402 0.036071159 2 6 -0.022703404 -0.050354118 0.003827871 3 6 -0.037100295 0.031544188 -0.004571269 4 6 -0.023402529 -0.100324625 0.035537466 5 1 -0.000948345 -0.010074842 -0.029775846 6 1 -0.000395962 0.011063745 -0.029734574 7 6 -0.002017712 -0.008770847 0.017820020 8 1 0.014946532 0.000904701 -0.001259791 9 1 -0.007109259 0.003089101 -0.005873622 10 6 0.002054686 0.008069159 0.019027477 11 1 0.013936402 -0.000472315 -0.001817232 12 1 -0.007913866 -0.002387213 -0.005525336 13 1 -0.008674068 -0.013628137 -0.004734232 14 1 -0.006685422 0.013811267 -0.003181318 15 8 0.016528219 -0.002209820 -0.009079494 16 6 0.038905765 0.004944897 -0.027367417 17 6 0.040311243 0.015799054 -0.031765406 18 1 -0.003346458 0.000697997 0.013253611 19 1 -0.001081082 -0.001156812 0.014725599 20 6 0.007092173 0.025019609 0.009231833 21 8 0.002660198 -0.037904426 -0.004121568 22 6 0.005189230 -0.025215281 0.016329743 23 8 0.010517516 0.036020316 -0.007017675 ------------------------------------------------------------------- Cartesian Forces: Max 0.101534402 RMS 0.025369425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068960123 RMS 0.013100958 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03146 -0.01052 0.00085 0.00561 0.00650 Eigenvalues --- 0.00951 0.01139 0.01217 0.01575 0.02099 Eigenvalues --- 0.02158 0.02326 0.02559 0.02641 0.03180 Eigenvalues --- 0.03220 0.03338 0.03752 0.03927 0.04071 Eigenvalues --- 0.04301 0.04377 0.04793 0.04948 0.05151 Eigenvalues --- 0.05495 0.06145 0.06869 0.06925 0.07275 Eigenvalues --- 0.07702 0.07748 0.09765 0.10190 0.11321 Eigenvalues --- 0.13850 0.14535 0.16584 0.17937 0.18403 Eigenvalues --- 0.20047 0.20250 0.21601 0.22029 0.24377 Eigenvalues --- 0.24485 0.25130 0.25528 0.27681 0.27940 Eigenvalues --- 0.28436 0.28950 0.29036 0.29294 0.29485 Eigenvalues --- 0.29502 0.29564 0.29582 0.29797 0.29949 Eigenvalues --- 0.31626 0.75125 0.75911 Eigenvectors required to have negative eigenvalues: R6 R10 A8 D67 D4 1 0.72124 0.54306 -0.11090 0.09802 0.08790 A14 D73 D30 A33 D85 1 -0.08590 0.08408 -0.08002 -0.07883 -0.07859 RFO step: Lambda0=6.014252470D-02 Lambda=-1.00867064D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.03577710 RMS(Int)= 0.00384756 Iteration 2 RMS(Cart)= 0.00601026 RMS(Int)= 0.00036924 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00036920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84194 -0.01864 0.00000 -0.04020 -0.04001 2.80193 R2 2.80321 -0.06896 0.00000 -0.05741 -0.05694 2.74627 R3 2.10524 -0.01348 0.00000 -0.00950 -0.00950 2.09573 R4 2.88124 0.01162 0.00000 -0.00380 -0.00358 2.87766 R5 2.10445 -0.01356 0.00000 -0.01183 -0.01183 2.09263 R6 4.29194 -0.04732 0.00000 0.25014 0.24998 4.54192 R7 2.86234 -0.01824 0.00000 -0.01994 -0.01977 2.84257 R8 2.89301 0.01376 0.00000 0.00830 0.00808 2.90109 R9 2.10581 -0.01362 0.00000 -0.01093 -0.01093 2.09488 R10 3.91904 -0.05516 0.00000 -0.03391 -0.03398 3.88505 R11 2.10395 -0.01334 0.00000 -0.01058 -0.01058 2.09337 R12 2.10266 -0.01384 0.00000 -0.01139 -0.01139 2.09128 R13 2.11009 -0.00971 0.00000 -0.00515 -0.00515 2.10494 R14 2.89330 0.01575 0.00000 0.01363 0.01363 2.90694 R15 2.10465 -0.01311 0.00000 -0.00958 -0.00958 2.09507 R16 2.10694 -0.00982 0.00000 -0.00841 -0.00841 2.09853 R17 2.68384 -0.01557 0.00000 -0.01844 -0.01840 2.66544 R18 2.70028 -0.01483 0.00000 -0.00042 -0.00030 2.69998 R19 2.84865 -0.01019 0.00000 -0.02710 -0.02766 2.82099 R20 2.10147 -0.01241 0.00000 -0.00861 -0.00861 2.09286 R21 2.87068 -0.01701 0.00000 -0.00776 -0.00786 2.86282 R22 2.09638 -0.01311 0.00000 -0.01347 -0.01347 2.08292 R23 2.85392 -0.01629 0.00000 -0.02601 -0.02596 2.82796 R24 2.30573 -0.03763 0.00000 -0.01003 -0.01003 2.29569 R25 2.30566 -0.03754 0.00000 -0.01003 -0.01003 2.29563 A1 1.92940 0.01593 0.00000 0.00995 0.01044 1.93983 A2 1.92869 0.00407 0.00000 0.02196 0.02136 1.95005 A3 1.93802 0.00064 0.00000 0.01619 0.01536 1.95338 A4 1.92226 -0.01055 0.00000 0.02150 0.01988 1.94214 A5 1.96060 0.01623 0.00000 0.04229 0.04123 2.00183 A6 2.26958 -0.03442 0.00000 -0.05784 -0.05764 2.21195 A7 1.93533 0.00090 0.00000 0.01841 0.01726 1.95259 A8 1.55692 0.02702 0.00000 -0.02156 -0.02146 1.53546 A9 1.77417 0.00380 0.00000 -0.00751 -0.00714 1.76703 A10 1.89306 -0.01281 0.00000 -0.00857 -0.00901 1.88406 A11 1.93449 0.01689 0.00000 0.01458 0.01445 1.94894 A12 2.21777 -0.02779 0.00000 -0.01548 -0.01509 2.20268 A13 1.92532 -0.00071 0.00000 0.00816 0.00844 1.93376 A14 1.61903 0.02918 0.00000 0.02362 0.02388 1.64291 A15 1.84239 -0.00237 0.00000 -0.01820 -0.01863 1.82376 A16 1.95301 0.01598 0.00000 0.03354 0.03349 1.98650 A17 1.93714 -0.00133 0.00000 0.01460 0.01313 1.95026 A18 1.92619 0.00659 0.00000 0.01845 0.01717 1.94336 A19 1.91697 0.00214 0.00000 0.00600 0.00572 1.92269 A20 1.89459 0.00039 0.00000 -0.01708 -0.01696 1.87763 A21 1.92371 -0.00505 0.00000 0.00809 0.00826 1.93197 A22 1.87642 -0.00243 0.00000 0.00086 0.00091 1.87733 A23 1.92773 0.00106 0.00000 0.00264 0.00270 1.93043 A24 1.92357 0.00399 0.00000 -0.00103 -0.00127 1.92230 A25 1.91593 -0.00302 0.00000 -0.00037 -0.00061 1.91532 A26 1.91188 0.00027 0.00000 0.00038 0.00061 1.91249 A27 1.91086 0.00105 0.00000 0.00046 0.00037 1.91123 A28 1.92770 0.00133 0.00000 0.00240 0.00249 1.93020 A29 1.92281 0.00263 0.00000 -0.00163 -0.00159 1.92122 A30 1.87419 -0.00222 0.00000 -0.00124 -0.00128 1.87291 A31 1.93058 0.00544 0.00000 -0.00012 -0.00016 1.93042 A32 1.95215 0.00109 0.00000 0.03471 0.03455 1.98670 A33 1.71479 0.00408 0.00000 -0.01356 -0.01375 1.70104 A34 2.06678 -0.00995 0.00000 -0.03348 -0.03348 2.03330 A35 1.94433 0.00055 0.00000 0.00728 0.00728 1.95162 A36 1.84623 0.00298 0.00000 -0.00067 -0.00032 1.84591 A37 1.93986 0.00146 0.00000 0.00709 0.00669 1.94655 A38 1.68880 0.00828 0.00000 -0.02991 -0.03031 1.65849 A39 1.70430 0.00222 0.00000 -0.03252 -0.03222 1.67208 A40 2.28285 -0.01250 0.00000 0.00595 0.00635 2.28920 A41 1.95660 0.00177 0.00000 0.02057 0.01969 1.97628 A42 1.85399 -0.00201 0.00000 0.00822 0.00817 1.86216 A43 1.95775 0.00372 0.00000 0.02594 0.02542 1.98318 A44 1.89796 -0.00457 0.00000 -0.00252 -0.00276 1.89520 A45 2.14302 -0.00536 0.00000 -0.00183 -0.00171 2.14131 A46 2.24221 0.00993 0.00000 0.00434 0.00446 2.24667 A47 1.89601 -0.00183 0.00000 -0.00492 -0.00495 1.89107 A48 2.13689 -0.00644 0.00000 -0.00883 -0.00883 2.12806 A49 2.25027 0.00828 0.00000 0.01374 0.01375 2.26402 D1 -1.00685 -0.00144 0.00000 0.03696 0.03739 -0.96946 D2 3.10975 -0.00647 0.00000 -0.03350 -0.03451 3.07524 D3 0.85692 0.00547 0.00000 -0.00993 -0.00979 0.84712 D4 1.14575 0.01326 0.00000 0.07975 0.08050 1.22625 D5 -1.02084 0.00823 0.00000 0.00928 0.00860 -1.01223 D6 3.00951 0.02018 0.00000 0.03285 0.03332 3.04283 D7 -0.01473 -0.00229 0.00000 -0.01668 -0.01655 -0.03128 D8 2.14550 0.01697 0.00000 0.04264 0.04302 2.18852 D9 -2.16192 -0.01913 0.00000 -0.06303 -0.06322 -2.22514 D10 -0.00169 0.00014 0.00000 -0.00370 -0.00365 -0.00534 D11 3.12280 -0.01107 0.00000 -0.03387 -0.03421 3.08858 D12 -1.11334 -0.01256 0.00000 -0.03934 -0.03973 -1.15307 D13 0.99495 -0.01051 0.00000 -0.04641 -0.04695 0.94799 D14 -0.97927 0.00284 0.00000 0.04923 0.04931 -0.92995 D15 1.06778 0.00135 0.00000 0.04376 0.04379 1.11157 D16 -3.10712 0.00341 0.00000 0.03668 0.03657 -3.07054 D17 0.80403 0.01745 0.00000 0.03408 0.03413 0.83816 D18 2.85108 0.01596 0.00000 0.02861 0.02861 2.87969 D19 -1.32382 0.01802 0.00000 0.02154 0.02139 -1.30243 D20 -0.73458 -0.00120 0.00000 0.01823 0.01774 -0.71684 D21 1.24583 0.00267 0.00000 0.02732 0.02725 1.27308 D22 -2.79923 0.00055 0.00000 0.03397 0.03372 -2.76551 D23 1.28964 -0.00409 0.00000 0.00477 0.00515 1.29479 D24 -3.01313 -0.00022 0.00000 0.01386 0.01465 -2.99848 D25 -0.77501 -0.00234 0.00000 0.02051 0.02112 -0.75389 D26 -3.05321 0.00291 0.00000 0.01847 0.01794 -3.03527 D27 -1.07280 0.00678 0.00000 0.02756 0.02745 -1.04535 D28 1.16533 0.00466 0.00000 0.03421 0.03392 1.19924 D29 1.02990 0.00360 0.00000 -0.00998 -0.00989 1.02001 D30 -1.13647 -0.01105 0.00000 -0.06669 -0.06691 -1.20338 D31 -3.13717 0.00492 0.00000 0.00362 0.00370 -3.13347 D32 0.97965 -0.00973 0.00000 -0.05309 -0.05332 0.92633 D33 -0.86235 -0.00860 0.00000 -0.02572 -0.02577 -0.88812 D34 -3.02873 -0.02325 0.00000 -0.08243 -0.08278 -3.11151 D35 -1.01578 0.00877 0.00000 0.02204 0.02194 -0.99385 D36 -3.13528 0.00887 0.00000 0.01906 0.01885 -3.11643 D37 1.09701 0.01078 0.00000 0.02008 0.01983 1.11684 D38 -3.13754 -0.00342 0.00000 0.00449 0.00465 -3.13289 D39 1.02614 -0.00332 0.00000 0.00151 0.00157 1.02771 D40 -1.02475 -0.00141 0.00000 0.00253 0.00255 -1.02220 D41 1.26569 -0.01253 0.00000 0.01322 0.01346 1.27916 D42 -0.85381 -0.01243 0.00000 0.01024 0.01038 -0.84343 D43 -2.90470 -0.01052 0.00000 0.01126 0.01136 -2.89334 D44 0.91328 0.00075 0.00000 0.02208 0.02179 0.93507 D45 -1.13034 -0.00241 0.00000 0.00813 0.00800 -1.12235 D46 3.06660 -0.00237 0.00000 0.02479 0.02408 3.09068 D47 -1.10629 0.00412 0.00000 0.01951 0.01967 -1.08662 D48 3.13327 0.00096 0.00000 0.00556 0.00587 3.13914 D49 1.04704 0.00099 0.00000 0.02221 0.02195 1.06899 D50 -3.06063 -0.00407 0.00000 0.00637 0.00655 -3.05408 D51 1.17893 -0.00724 0.00000 -0.00758 -0.00724 1.17168 D52 -0.90731 -0.00720 0.00000 0.00908 0.00883 -0.89847 D53 0.02391 0.00103 0.00000 0.02529 0.02500 0.04891 D54 2.13389 0.00026 0.00000 0.02707 0.02696 2.16085 D55 -2.08167 -0.00001 0.00000 0.02600 0.02593 -2.05574 D56 -2.09756 0.00099 0.00000 0.01065 0.01039 -2.08717 D57 0.01242 0.00022 0.00000 0.01242 0.01235 0.02477 D58 2.08004 -0.00005 0.00000 0.01136 0.01132 2.09137 D59 2.11475 0.00083 0.00000 0.00859 0.00837 2.12312 D60 -2.05846 0.00006 0.00000 0.01036 0.01033 -2.04812 D61 0.00917 -0.00021 0.00000 0.00930 0.00931 0.01848 D62 0.00011 0.00095 0.00000 0.00015 0.00020 0.00031 D63 -3.13930 0.00191 0.00000 0.00225 0.00238 -3.13692 D64 0.00142 -0.00123 0.00000 0.00163 0.00149 0.00291 D65 3.13884 0.00058 0.00000 -0.00240 -0.00249 3.13635 D66 -0.09860 0.00054 0.00000 -0.01078 -0.01122 -0.10983 D67 -1.86344 -0.00587 0.00000 0.03386 0.03407 -1.82937 D68 2.27565 -0.01021 0.00000 -0.01631 -0.01639 2.25926 D69 1.80132 0.00639 0.00000 -0.00401 -0.00429 1.79702 D70 0.03648 -0.00003 0.00000 0.04064 0.04100 0.07748 D71 -2.10761 -0.00437 0.00000 -0.00953 -0.00946 -2.11708 D72 -2.37192 0.01033 0.00000 0.00828 0.00780 -2.36412 D73 2.14643 0.00391 0.00000 0.05293 0.05309 2.19952 D74 0.00234 -0.00043 0.00000 0.00275 0.00263 0.00497 D75 -2.20674 0.00306 0.00000 -0.02345 -0.02326 -2.23000 D76 0.93250 0.00200 0.00000 -0.02572 -0.02562 0.90689 D77 -0.00157 -0.00029 0.00000 -0.00185 -0.00179 -0.00336 D78 3.13767 -0.00134 0.00000 -0.00412 -0.00415 3.13352 D79 2.11128 0.00305 0.00000 0.01054 0.01066 2.12194 D80 -1.03267 0.00199 0.00000 0.00827 0.00831 -1.02436 D81 1.99435 0.00238 0.00000 -0.03452 -0.03476 1.95959 D82 -1.14272 0.00047 0.00000 -0.03007 -0.03030 -1.17302 D83 -0.00235 0.00101 0.00000 -0.00275 -0.00259 -0.00494 D84 -3.13942 -0.00090 0.00000 0.00170 0.00188 -3.13754 D85 -2.14572 -0.00210 0.00000 -0.04957 -0.04961 -2.19532 D86 1.00040 -0.00401 0.00000 -0.04512 -0.04514 0.95526 Item Value Threshold Converged? Maximum Force 0.068960 0.000450 NO RMS Force 0.013101 0.000300 NO Maximum Displacement 0.156330 0.001800 NO RMS Displacement 0.039550 0.001200 NO Predicted change in Energy=-1.391684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876397 -0.740846 -0.649326 2 6 0 1.627935 -1.372209 -0.158223 3 6 0 1.451432 1.217498 -0.125318 4 6 0 2.782558 0.708763 -0.606959 5 1 0 3.767201 -1.114168 -0.104337 6 1 0 3.617264 1.157409 -0.033266 7 6 0 1.275712 -0.885098 1.240904 8 1 0 0.314181 -1.325174 1.567210 9 1 0 2.066183 -1.252949 1.934145 10 6 0 1.209223 0.651228 1.280913 11 1 0 0.220811 0.989207 1.652328 12 1 0 1.977390 1.048041 1.977805 13 1 0 1.416133 2.325448 -0.114925 14 1 0 1.610261 -2.477302 -0.226988 15 8 0 -2.465228 0.210736 0.244713 16 6 0 -0.393618 0.650530 -0.833124 17 6 0 -0.616662 -0.825471 -0.821225 18 1 0 -0.278837 1.041204 -1.863047 19 1 0 -0.551889 -1.283068 -1.821888 20 6 0 -1.598068 1.254353 -0.140495 21 8 0 -1.838835 2.423819 0.083525 22 6 0 -1.928871 -1.056462 -0.139872 23 8 0 -2.507816 -2.097807 0.097088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482719 0.000000 3 C 2.477947 2.595924 0.000000 4 C 1.453261 2.421768 1.504223 0.000000 5 H 1.109015 2.155446 3.286319 2.131954 0.000000 6 H 2.128799 3.220560 2.168620 1.107764 2.277629 7 C 2.481122 1.522792 2.513632 2.868026 2.840715 8 H 3.437938 2.169166 3.259320 3.867401 3.842127 9 H 2.755543 2.141095 3.274510 3.289182 2.658595 10 C 2.905712 2.518082 1.535191 2.458202 3.402763 11 H 3.916992 3.291562 2.174067 3.427182 4.481845 12 H 3.303051 3.246898 2.174505 2.728445 3.494837 13 H 3.438039 3.703971 1.108561 2.173220 4.166364 14 H 2.190148 1.107371 3.699609 3.416089 2.554519 15 O 5.498888 4.407046 4.060876 5.339722 6.381252 16 C 3.558469 2.938306 2.055882 3.184750 4.577958 17 C 3.498310 2.403479 2.989151 3.735570 4.451464 18 H 3.821560 3.516642 2.458579 3.325720 4.910103 19 H 3.663612 2.743603 3.625531 4.069641 4.651134 20 C 4.925501 4.160077 3.049760 4.439047 5.864922 21 O 5.725870 5.146530 3.510652 4.977495 6.631763 22 C 4.842494 3.570840 4.074009 5.052895 5.696475 23 O 5.602519 4.206675 5.168786 6.029973 6.354837 6 7 8 9 10 6 H 0.000000 7 C 3.358304 0.000000 8 H 4.431151 1.106655 0.000000 9 H 3.476548 1.113886 1.791471 0.000000 10 C 2.789614 1.538285 2.188431 2.187918 0.000000 11 H 3.795446 2.189772 2.317827 2.917547 1.108664 12 H 2.597220 2.184582 2.926944 2.303116 1.110494 13 H 2.493183 3.487920 4.167842 4.174467 2.189563 14 H 4.156526 2.191288 2.495269 2.525351 3.496041 15 O 6.161994 4.023417 3.439932 5.052746 3.843090 16 C 4.121149 3.073500 3.188414 4.163127 2.652971 17 C 4.741183 2.799466 2.611664 3.869426 3.151743 18 H 4.305950 3.970110 4.209284 5.018060 3.500127 19 H 5.151401 3.588760 3.498261 4.578536 4.058374 20 C 5.217334 3.839808 3.636881 4.900758 3.203911 21 O 5.602360 4.689228 4.570749 5.673851 3.723771 22 C 5.972620 3.493603 2.831539 4.505619 3.844798 23 O 6.937580 4.134497 3.274429 5.001003 4.772318 11 12 13 14 15 11 H 0.000000 12 H 1.787447 0.000000 13 H 2.517442 2.515213 0.000000 14 H 4.180799 4.174199 4.807977 0.000000 15 O 3.130847 4.841647 4.434671 4.904861 0.000000 16 C 2.582575 3.698785 2.568337 3.763810 2.376283 17 C 3.180076 4.251320 3.815679 2.835639 2.372160 18 H 3.551086 4.454520 2.752841 4.315700 3.148433 19 H 4.222615 5.125328 4.450642 2.940203 3.187970 20 C 2.567652 4.160969 3.198953 4.922002 1.410492 21 O 2.959965 4.477123 3.262494 6.001139 2.305664 22 C 3.466681 4.916540 4.756783 3.814686 1.428768 23 O 4.403842 5.792282 5.916714 4.148205 2.313650 16 17 18 19 20 16 C 0.000000 17 C 1.492806 0.000000 18 H 1.107494 2.164254 0.000000 19 H 2.177500 1.102233 2.340618 0.000000 20 C 1.514937 2.398378 2.180134 3.218707 0.000000 21 O 2.464437 3.587502 2.852079 4.362092 1.214828 22 C 2.398212 1.496492 3.176814 2.185545 2.334373 23 O 3.590053 2.457356 4.320169 2.858657 3.481531 21 22 23 21 O 0.000000 22 C 3.488606 0.000000 23 O 4.570867 1.214795 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880426 -0.710057 -0.694107 2 6 0 1.648228 -1.359002 -0.185172 3 6 0 1.433790 1.227859 -0.153785 4 6 0 2.765677 0.738073 -0.652659 5 1 0 3.783964 -1.069211 -0.160682 6 1 0 3.601323 1.200014 -0.091013 7 6 0 1.307785 -0.874770 1.217865 8 1 0 0.357391 -1.328481 1.557840 9 1 0 2.112934 -1.229687 1.900880 10 6 0 1.219061 0.660469 1.256454 11 1 0 0.230861 0.984405 1.640723 12 1 0 1.990618 1.069807 1.942268 13 1 0 1.382204 2.335180 -0.144586 14 1 0 1.646020 -2.464352 -0.252023 15 8 0 -2.462138 0.163828 0.270828 16 6 0 -0.412056 0.632415 -0.835656 17 6 0 -0.612999 -0.846706 -0.818508 18 1 0 -0.317031 1.022985 -1.867629 19 1 0 -0.554993 -1.305004 -1.819265 20 6 0 -1.615846 1.219514 -0.127675 21 8 0 -1.870881 2.385668 0.097824 22 6 0 -1.912296 -1.095943 -0.119080 23 8 0 -2.472471 -2.145341 0.127278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075450 0.6776066 0.5263512 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.8175376324 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.82D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000365 -0.002321 0.000037 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.525055283 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0107 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 -0.028949193 0.085020882 0.033792467 2 6 -0.018151609 -0.043897126 0.004287854 3 6 -0.039211126 0.024594671 -0.004203550 4 6 -0.016376186 -0.082054797 0.033913441 5 1 -0.000075235 -0.011170689 -0.028652078 6 1 -0.000235189 0.012056111 -0.028675073 7 6 -0.003502363 -0.004949429 0.012929007 8 1 0.011594579 0.000453015 -0.000652389 9 1 -0.005723115 0.002490905 -0.004501614 10 6 0.001848272 0.004430011 0.014007203 11 1 0.010721936 -0.000116695 -0.001164825 12 1 -0.006130121 -0.001887564 -0.004426995 13 1 -0.006729394 -0.010760486 -0.003513116 14 1 -0.005661937 0.010622447 -0.003197064 15 8 0.012893999 -0.002003367 -0.006337510 16 6 0.040914514 0.007256340 -0.023867971 17 6 0.035202005 0.013556238 -0.026930985 18 1 -0.003245171 0.001440520 0.010377931 19 1 -0.000355404 -0.003009080 0.012165503 20 6 0.006996624 0.017804316 0.008359348 21 8 0.000817331 -0.027626333 -0.003116327 22 6 0.005710045 -0.018331891 0.015256944 23 8 0.007646738 0.026082003 -0.005850200 ------------------------------------------------------------------- Cartesian Forces: Max 0.085020882 RMS 0.021651887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053138863 RMS 0.011051521 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03394 -0.00983 0.00085 0.00562 0.00650 Eigenvalues --- 0.00946 0.01126 0.01207 0.01599 0.02100 Eigenvalues --- 0.02147 0.02323 0.02557 0.02638 0.03182 Eigenvalues --- 0.03212 0.03334 0.03749 0.03944 0.04070 Eigenvalues --- 0.04293 0.04376 0.04794 0.04941 0.05165 Eigenvalues --- 0.05485 0.06130 0.06861 0.06924 0.07297 Eigenvalues --- 0.07700 0.07734 0.09755 0.10188 0.11314 Eigenvalues --- 0.13832 0.14512 0.16603 0.17910 0.18554 Eigenvalues --- 0.20128 0.20258 0.21590 0.22052 0.24367 Eigenvalues --- 0.24508 0.25128 0.25525 0.27690 0.27938 Eigenvalues --- 0.28436 0.28958 0.29036 0.29294 0.29484 Eigenvalues --- 0.29511 0.29563 0.29582 0.29795 0.29964 Eigenvalues --- 0.31660 0.75125 0.75932 Eigenvectors required to have negative eigenvalues: R6 R10 A8 D67 D4 1 0.73190 0.51944 -0.11048 0.10195 0.09650 D73 D30 D85 A14 A33 1 0.08836 -0.08396 -0.08248 -0.08167 -0.07881 RFO step: Lambda0=5.029709988D-02 Lambda=-8.70077133D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.03962523 RMS(Int)= 0.00387488 Iteration 2 RMS(Cart)= 0.00600022 RMS(Int)= 0.00040467 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00040463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80193 -0.01372 0.00000 -0.03618 -0.03586 2.76607 R2 2.74627 -0.05314 0.00000 -0.03202 -0.03151 2.71475 R3 2.09573 -0.01038 0.00000 -0.00812 -0.00812 2.08762 R4 2.87766 0.00925 0.00000 -0.00357 -0.00336 2.87430 R5 2.09263 -0.01031 0.00000 -0.00912 -0.00912 2.08351 R6 4.54192 -0.04203 0.00000 0.24976 0.24960 4.79152 R7 2.84257 -0.01428 0.00000 -0.01908 -0.01897 2.82360 R8 2.90109 0.01156 0.00000 0.00797 0.00775 2.90884 R9 2.09488 -0.01057 0.00000 -0.00888 -0.00888 2.08599 R10 3.88505 -0.05271 0.00000 -0.05942 -0.05952 3.82553 R11 2.09337 -0.01014 0.00000 -0.00866 -0.00866 2.08471 R12 2.09128 -0.01044 0.00000 -0.00887 -0.00887 2.08240 R13 2.10494 -0.00769 0.00000 -0.00438 -0.00438 2.10056 R14 2.90694 0.01304 0.00000 0.01142 0.01142 2.91836 R15 2.09507 -0.00999 0.00000 -0.00754 -0.00754 2.08754 R16 2.09853 -0.00769 0.00000 -0.00740 -0.00740 2.09113 R17 2.66544 -0.01213 0.00000 -0.01741 -0.01737 2.64808 R18 2.69998 -0.01129 0.00000 0.00173 0.00188 2.70186 R19 2.82099 -0.00743 0.00000 -0.02480 -0.02544 2.79556 R20 2.09286 -0.00948 0.00000 -0.00665 -0.00665 2.08621 R21 2.86282 -0.01291 0.00000 -0.00408 -0.00420 2.85862 R22 2.08292 -0.00982 0.00000 -0.01073 -0.01073 2.07219 R23 2.82796 -0.01220 0.00000 -0.02297 -0.02291 2.80505 R24 2.29569 -0.02733 0.00000 -0.00685 -0.00685 2.28885 R25 2.29563 -0.02715 0.00000 -0.00672 -0.00672 2.28891 A1 1.93983 0.01354 0.00000 0.00865 0.00915 1.94899 A2 1.95005 0.00355 0.00000 0.02657 0.02578 1.97583 A3 1.95338 0.00099 0.00000 0.01706 0.01602 1.96940 A4 1.94214 -0.00834 0.00000 0.02307 0.02126 1.96340 A5 2.00183 0.01350 0.00000 0.03826 0.03694 2.03877 A6 2.21195 -0.03021 0.00000 -0.06460 -0.06421 2.14774 A7 1.95259 0.00172 0.00000 0.01740 0.01623 1.96882 A8 1.53546 0.02183 0.00000 -0.02258 -0.02244 1.51302 A9 1.76703 0.00341 0.00000 -0.00202 -0.00174 1.76529 A10 1.88406 -0.01000 0.00000 -0.00532 -0.00582 1.87823 A11 1.94894 0.01372 0.00000 0.01108 0.01095 1.95989 A12 2.20268 -0.02354 0.00000 -0.01552 -0.01525 2.18744 A13 1.93376 0.00006 0.00000 0.00783 0.00813 1.94189 A14 1.64291 0.02450 0.00000 0.02657 0.02698 1.66989 A15 1.82376 -0.00254 0.00000 -0.01976 -0.02025 1.80351 A16 1.98650 0.01285 0.00000 0.02930 0.02908 2.01558 A17 1.95026 -0.00085 0.00000 0.01431 0.01277 1.96304 A18 1.94336 0.00578 0.00000 0.02069 0.01943 1.96279 A19 1.92269 0.00169 0.00000 0.00584 0.00553 1.92822 A20 1.87763 0.00040 0.00000 -0.01761 -0.01746 1.86017 A21 1.93197 -0.00408 0.00000 0.01021 0.01036 1.94233 A22 1.87733 -0.00203 0.00000 -0.00005 -0.00001 1.87732 A23 1.93043 0.00096 0.00000 0.00215 0.00221 1.93264 A24 1.92230 0.00313 0.00000 -0.00137 -0.00159 1.92070 A25 1.91532 -0.00155 0.00000 0.00158 0.00134 1.91666 A26 1.91249 0.00007 0.00000 -0.00018 0.00006 1.91255 A27 1.91123 0.00050 0.00000 -0.00004 -0.00014 1.91109 A28 1.93020 0.00055 0.00000 0.00084 0.00093 1.93112 A29 1.92122 0.00210 0.00000 -0.00136 -0.00132 1.91991 A30 1.87291 -0.00164 0.00000 -0.00090 -0.00094 1.87197 A31 1.93042 0.00420 0.00000 -0.00151 -0.00155 1.92887 A32 1.98670 0.00152 0.00000 0.03797 0.03769 2.02439 A33 1.70104 0.00379 0.00000 -0.01258 -0.01281 1.68823 A34 2.03330 -0.00968 0.00000 -0.03663 -0.03657 1.99673 A35 1.95162 0.00069 0.00000 0.00803 0.00800 1.95961 A36 1.84591 0.00256 0.00000 -0.00155 -0.00113 1.84478 A37 1.94655 0.00125 0.00000 0.00562 0.00519 1.95174 A38 1.65849 0.00693 0.00000 -0.03115 -0.03158 1.62691 A39 1.67208 0.00159 0.00000 -0.03264 -0.03226 1.63982 A40 2.28920 -0.01105 0.00000 0.00518 0.00563 2.29483 A41 1.97628 0.00252 0.00000 0.02227 0.02132 1.99760 A42 1.86216 -0.00199 0.00000 0.00788 0.00778 1.86994 A43 1.98318 0.00335 0.00000 0.02522 0.02461 2.00779 A44 1.89520 -0.00360 0.00000 -0.00107 -0.00134 1.89386 A45 2.14131 -0.00411 0.00000 -0.00064 -0.00051 2.14080 A46 2.24667 0.00770 0.00000 0.00170 0.00184 2.24850 A47 1.89107 -0.00117 0.00000 -0.00376 -0.00378 1.88729 A48 2.12806 -0.00531 0.00000 -0.00858 -0.00857 2.11949 A49 2.26402 0.00649 0.00000 0.01231 0.01232 2.27633 D1 -0.96946 0.00002 0.00000 0.04255 0.04297 -0.92649 D2 3.07524 -0.00651 0.00000 -0.03517 -0.03622 3.03902 D3 0.84712 0.00512 0.00000 -0.00663 -0.00662 0.84050 D4 1.22625 0.01448 0.00000 0.09205 0.09289 1.31914 D5 -1.01223 0.00795 0.00000 0.01433 0.01370 -0.99854 D6 3.04283 0.01958 0.00000 0.04287 0.04330 3.08613 D7 -0.03128 -0.00229 0.00000 -0.01712 -0.01700 -0.04829 D8 2.18852 0.01568 0.00000 0.04809 0.04837 2.23690 D9 -2.22514 -0.01822 0.00000 -0.07200 -0.07218 -2.29732 D10 -0.00534 -0.00025 0.00000 -0.00679 -0.00680 -0.01213 D11 3.08858 -0.01002 0.00000 -0.03719 -0.03751 3.05108 D12 -1.15307 -0.01130 0.00000 -0.04418 -0.04453 -1.19761 D13 0.94799 -0.00963 0.00000 -0.05082 -0.05135 0.89664 D14 -0.92995 0.00280 0.00000 0.04923 0.04930 -0.88066 D15 1.11157 0.00153 0.00000 0.04224 0.04227 1.15385 D16 -3.07054 0.00320 0.00000 0.03560 0.03546 -3.03509 D17 0.83816 0.01535 0.00000 0.03874 0.03875 0.87691 D18 2.87969 0.01407 0.00000 0.03175 0.03172 2.91141 D19 -1.30243 0.01574 0.00000 0.02510 0.02491 -1.27752 D20 -0.71684 -0.00147 0.00000 0.01160 0.01102 -0.70582 D21 1.27308 0.00236 0.00000 0.02490 0.02477 1.29786 D22 -2.76551 0.00036 0.00000 0.02950 0.02920 -2.73631 D23 1.29479 -0.00401 0.00000 0.00280 0.00320 1.29799 D24 -2.99848 -0.00018 0.00000 0.01610 0.01696 -2.98152 D25 -0.75389 -0.00218 0.00000 0.02070 0.02139 -0.73250 D26 -3.03527 0.00226 0.00000 0.01595 0.01534 -3.01994 D27 -1.04535 0.00608 0.00000 0.02925 0.02909 -1.01626 D28 1.19924 0.00408 0.00000 0.03384 0.03352 1.23276 D29 1.02001 0.00220 0.00000 -0.01269 -0.01262 1.00739 D30 -1.20338 -0.01224 0.00000 -0.07430 -0.07454 -1.27792 D31 -3.13347 0.00421 0.00000 0.00050 0.00055 -3.13292 D32 0.92633 -0.01022 0.00000 -0.06112 -0.06137 0.86496 D33 -0.88812 -0.00852 0.00000 -0.03524 -0.03531 -0.92343 D34 -3.11151 -0.02296 0.00000 -0.09685 -0.09722 3.07445 D35 -0.99385 0.00734 0.00000 0.01957 0.01948 -0.97436 D36 -3.11643 0.00761 0.00000 0.01765 0.01743 -3.09900 D37 1.11684 0.00926 0.00000 0.01886 0.01861 1.13545 D38 -3.13289 -0.00314 0.00000 0.00442 0.00461 -3.12827 D39 1.02771 -0.00287 0.00000 0.00249 0.00256 1.03028 D40 -1.02220 -0.00122 0.00000 0.00371 0.00374 -1.01846 D41 1.27916 -0.01068 0.00000 0.01323 0.01348 1.29263 D42 -0.84343 -0.01041 0.00000 0.01130 0.01143 -0.83200 D43 -2.89334 -0.00876 0.00000 0.01252 0.01260 -2.88074 D44 0.93507 0.00155 0.00000 0.03120 0.03088 0.96596 D45 -1.12235 -0.00198 0.00000 0.01456 0.01437 -1.10798 D46 3.09068 -0.00182 0.00000 0.03131 0.03050 3.12118 D47 -1.08662 0.00413 0.00000 0.02238 0.02257 -1.06405 D48 3.13914 0.00061 0.00000 0.00574 0.00606 -3.13798 D49 1.06899 0.00077 0.00000 0.02250 0.02219 1.09118 D50 -3.05408 -0.00307 0.00000 0.00960 0.00982 -3.04427 D51 1.17168 -0.00659 0.00000 -0.00704 -0.00670 1.16499 D52 -0.89847 -0.00643 0.00000 0.00972 0.00944 -0.88904 D53 0.04891 0.00091 0.00000 0.02709 0.02675 0.07565 D54 2.16085 0.00033 0.00000 0.02843 0.02830 2.18915 D55 -2.05574 -0.00004 0.00000 0.02699 0.02690 -2.02884 D56 -2.08717 0.00090 0.00000 0.01121 0.01091 -2.07626 D57 0.02477 0.00032 0.00000 0.01255 0.01247 0.03724 D58 2.09137 -0.00005 0.00000 0.01111 0.01107 2.10244 D59 2.12312 0.00084 0.00000 0.01080 0.01056 2.13368 D60 -2.04812 0.00026 0.00000 0.01214 0.01212 -2.03601 D61 0.01848 -0.00011 0.00000 0.01070 0.01071 0.02919 D62 0.00031 0.00084 0.00000 0.00025 0.00030 0.00061 D63 -3.13692 0.00179 0.00000 0.00253 0.00266 -3.13426 D64 0.00291 -0.00114 0.00000 0.00182 0.00166 0.00457 D65 3.13635 0.00038 0.00000 -0.00144 -0.00156 3.13479 D66 -0.10983 -0.00026 0.00000 -0.01164 -0.01218 -0.12201 D67 -1.82937 -0.00549 0.00000 0.03475 0.03496 -1.79441 D68 2.25926 -0.01001 0.00000 -0.01856 -0.01868 2.24057 D69 1.79702 0.00572 0.00000 -0.00036 -0.00072 1.79631 D70 0.07748 0.00049 0.00000 0.04603 0.04643 0.12391 D71 -2.11708 -0.00404 0.00000 -0.00728 -0.00722 -2.12429 D72 -2.36412 0.00929 0.00000 0.01015 0.00959 -2.35453 D73 2.19952 0.00406 0.00000 0.05654 0.05673 2.25625 D74 0.00497 -0.00046 0.00000 0.00323 0.00308 0.00805 D75 -2.23000 0.00275 0.00000 -0.02466 -0.02444 -2.25444 D76 0.90689 0.00169 0.00000 -0.02713 -0.02700 0.87989 D77 -0.00336 -0.00020 0.00000 -0.00220 -0.00212 -0.00549 D78 3.13352 -0.00127 0.00000 -0.00467 -0.00469 3.12883 D79 2.12194 0.00299 0.00000 0.00985 0.00995 2.13190 D80 -1.02436 0.00192 0.00000 0.00738 0.00739 -1.01697 D81 1.95959 0.00162 0.00000 -0.03776 -0.03805 1.92154 D82 -1.17302 0.00002 0.00000 -0.03403 -0.03430 -1.20732 D83 -0.00494 0.00099 0.00000 -0.00318 -0.00299 -0.00793 D84 -3.13754 -0.00061 0.00000 0.00056 0.00076 -3.13679 D85 -2.19532 -0.00303 0.00000 -0.05490 -0.05494 -2.25026 D86 0.95526 -0.00464 0.00000 -0.05116 -0.05119 0.90407 Item Value Threshold Converged? Maximum Force 0.053139 0.000450 NO RMS Force 0.011052 0.000300 NO Maximum Displacement 0.156050 0.001800 NO RMS Displacement 0.043027 0.001200 NO Predicted change in Energy=-1.391701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883850 -0.726665 -0.636025 2 6 0 1.697179 -1.406168 -0.113888 3 6 0 1.413154 1.199179 -0.114823 4 6 0 2.735627 0.701820 -0.600910 5 1 0 3.823789 -1.071820 -0.169347 6 1 0 3.583145 1.201587 -0.101951 7 6 0 1.302348 -0.908317 1.268046 8 1 0 0.356272 -1.373001 1.589483 9 1 0 2.097313 -1.248148 1.966710 10 6 0 1.193186 0.631837 1.299094 11 1 0 0.202043 0.944585 1.673438 12 1 0 1.951357 1.051241 1.987417 13 1 0 1.353551 2.301426 -0.117603 14 1 0 1.678260 -2.505669 -0.193544 15 8 0 -2.468892 0.261491 0.225430 16 6 0 -0.389565 0.632314 -0.840772 17 6 0 -0.661708 -0.821781 -0.837234 18 1 0 -0.248686 1.029243 -1.861244 19 1 0 -0.562249 -1.304597 -1.816739 20 6 0 -1.571928 1.271693 -0.146853 21 8 0 -1.772322 2.442867 0.088116 22 6 0 -1.972475 -1.019876 -0.169407 23 8 0 -2.590394 -2.035561 0.062245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463741 0.000000 3 C 2.478604 2.620783 0.000000 4 C 1.436584 2.399829 1.494183 0.000000 5 H 1.104720 2.153447 3.312336 2.125122 0.000000 6 H 2.119530 3.218291 2.170030 1.103183 2.287101 7 C 2.481861 1.521015 2.523122 2.853039 2.906974 8 H 3.429182 2.168088 3.261560 3.842400 3.899727 9 H 2.768540 2.124609 3.284853 3.286714 2.752190 10 C 2.906640 2.530610 1.539293 2.448272 3.461046 11 H 3.913922 3.309985 2.174737 3.413304 4.536385 12 H 3.303474 3.243292 2.175077 2.727015 3.558794 13 H 3.432188 3.723486 1.103861 2.168515 4.181333 14 H 2.194104 1.102546 3.715156 3.401759 2.580660 15 O 5.510935 4.500263 4.008156 5.288076 6.444486 16 C 3.550210 3.006371 2.024386 3.135155 4.594261 17 C 3.552536 2.535564 2.985165 3.730831 4.541836 18 H 3.794358 3.573635 2.416729 3.256036 4.884878 19 H 3.688318 2.831084 3.614918 4.047214 4.690993 20 C 4.907819 4.226001 2.986135 4.368748 5.882714 21 O 5.678930 5.185876 3.425668 4.881353 6.613302 22 C 4.887494 3.690348 4.048416 5.031567 5.796497 23 O 5.671696 4.337101 5.150078 6.024910 6.490314 6 7 8 9 10 6 H 0.000000 7 C 3.395677 0.000000 8 H 4.461184 1.101959 0.000000 9 H 3.533872 1.111569 1.785809 0.000000 10 C 2.828329 1.544330 2.191832 2.190320 0.000000 11 H 3.827520 2.192775 2.324229 2.913097 1.104676 12 H 2.655333 2.185995 2.929095 2.304109 1.106576 13 H 2.486158 3.496441 4.172544 4.182943 2.195512 14 H 4.169020 2.197519 2.491943 2.534495 3.508164 15 O 6.133360 4.083840 3.537479 5.114811 3.834153 16 C 4.080730 3.111788 3.237854 4.195551 2.661602 17 C 4.759562 2.880487 2.688695 3.956777 3.180807 18 H 4.219922 3.994033 4.247854 5.034227 3.496378 19 H 5.138652 3.626246 3.528557 4.625035 4.066908 20 C 5.155746 3.875028 3.705027 4.927482 3.185284 21 O 5.500720 4.698539 4.620158 5.668049 3.679747 22 C 5.983675 3.578153 2.939635 4.601987 3.860837 23 O 6.972709 4.228247 3.384418 5.120704 4.791690 11 12 13 14 15 11 H 0.000000 12 H 1.780466 0.000000 13 H 2.524839 2.520207 0.000000 14 H 4.191550 4.181242 4.818648 0.000000 15 O 3.114039 4.823578 4.346272 5.003157 0.000000 16 C 2.601685 3.695141 2.519398 3.813363 2.365987 17 C 3.188979 4.279599 3.785969 2.953856 2.359798 18 H 3.564309 4.433155 2.688103 4.357745 3.142127 19 H 4.221883 5.132230 4.422754 3.016159 3.202869 20 C 2.562700 4.125197 3.101554 4.983409 1.401301 21 O 2.942144 4.405650 3.135826 6.039359 2.294007 22 C 3.461750 4.933343 4.700658 3.941577 1.429765 23 O 4.390321 5.819118 5.864854 4.302074 2.306044 16 17 18 19 20 16 C 0.000000 17 C 1.479346 0.000000 18 H 1.103976 2.155336 0.000000 19 H 2.175765 1.096556 2.355230 0.000000 20 C 1.512717 2.384902 2.179195 3.231909 0.000000 21 O 2.460275 3.570387 2.849527 4.374498 1.211205 22 C 2.384547 1.484367 3.167436 2.187123 2.326421 23 O 3.574443 2.449930 4.310038 2.859766 3.466832 21 22 23 21 O 0.000000 22 C 3.478070 0.000000 23 O 4.552607 1.211240 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892940 -0.675086 -0.706035 2 6 0 1.735626 -1.382042 -0.155240 3 6 0 1.387118 1.215466 -0.156680 4 6 0 2.710165 0.749403 -0.671377 5 1 0 3.851485 -0.995372 -0.259926 6 1 0 3.556115 1.271592 -0.193152 7 6 0 1.359986 -0.889643 1.233977 8 1 0 0.433254 -1.376545 1.578081 9 1 0 2.178764 -1.207443 1.915293 10 6 0 1.213388 0.647432 1.263383 11 1 0 0.223530 0.936776 1.659326 12 1 0 1.976326 1.087686 1.933168 13 1 0 1.300146 2.315886 -0.161050 14 1 0 1.742184 -2.481927 -0.231507 15 8 0 -2.461768 0.183141 0.274246 16 6 0 -0.416975 0.601835 -0.839940 17 6 0 -0.652816 -0.858528 -0.826329 18 1 0 -0.309145 0.998824 -1.864408 19 1 0 -0.563635 -1.341901 -1.806549 20 6 0 -1.598804 1.214012 -0.121030 21 8 0 -1.822809 2.380625 0.115303 22 6 0 -1.942797 -1.086825 -0.128348 23 8 0 -2.529924 -2.116730 0.120005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3111624 0.6722607 0.5253891 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.8909654380 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.79D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000340 -0.002140 0.000014 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.538818724 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0104 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 -0.026780692 0.072377138 0.032020685 2 6 -0.013840192 -0.037215484 0.004706150 3 6 -0.040124545 0.017574484 -0.004028361 4 6 -0.009819074 -0.067611024 0.032488404 5 1 0.000248503 -0.011724159 -0.027927094 6 1 -0.000737959 0.012234724 -0.027801241 7 6 -0.004988400 -0.001928046 0.008577305 8 1 0.008833996 0.000039399 -0.000144655 9 1 -0.004674600 0.001933790 -0.003215372 10 6 0.001679847 0.001401035 0.009795438 11 1 0.008020374 0.000072373 -0.000636245 12 1 -0.004611086 -0.001400776 -0.003488312 13 1 -0.004844439 -0.008275039 -0.002204864 14 1 -0.004290651 0.007977814 -0.002918878 15 8 0.009940393 -0.001769458 -0.003987198 16 6 0.041802278 0.009574644 -0.020687001 17 6 0.029952971 0.011448675 -0.022833622 18 1 -0.003244127 0.001841498 0.007883917 19 1 0.000282593 -0.004476181 0.010208352 20 6 0.006295822 0.012383886 0.007314906 21 8 -0.000218883 -0.019704273 -0.002342877 22 6 0.005800631 -0.013405026 0.014288376 23 8 0.005317241 0.018650007 -0.005067812 ------------------------------------------------------------------- Cartesian Forces: Max 0.072377138 RMS 0.018757566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049495557 RMS 0.009399282 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03435 -0.00736 0.00085 0.00565 0.00650 Eigenvalues --- 0.00934 0.01094 0.01198 0.01598 0.02101 Eigenvalues --- 0.02153 0.02320 0.02554 0.02633 0.03179 Eigenvalues --- 0.03204 0.03325 0.03743 0.03950 0.04068 Eigenvalues --- 0.04284 0.04373 0.04788 0.04929 0.05172 Eigenvalues --- 0.05467 0.06100 0.06841 0.06921 0.07294 Eigenvalues --- 0.07694 0.07700 0.09740 0.10184 0.11305 Eigenvalues --- 0.13794 0.14472 0.16566 0.17868 0.18543 Eigenvalues --- 0.20123 0.20248 0.21573 0.22049 0.24352 Eigenvalues --- 0.24490 0.25125 0.25528 0.27683 0.27932 Eigenvalues --- 0.28436 0.28962 0.29035 0.29294 0.29480 Eigenvalues --- 0.29508 0.29563 0.29582 0.29794 0.29973 Eigenvalues --- 0.31645 0.75125 0.75936 Eigenvectors required to have negative eigenvalues: R6 R10 A8 D4 D67 1 0.71794 0.53972 -0.10686 0.10382 0.10284 D30 D73 A14 D85 A33 1 -0.08834 0.08742 -0.08483 -0.08055 -0.08031 RFO step: Lambda0=4.226444058D-02 Lambda=-7.63709296D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.04138096 RMS(Int)= 0.00414117 Iteration 2 RMS(Cart)= 0.00640230 RMS(Int)= 0.00041417 Iteration 3 RMS(Cart)= 0.00000868 RMS(Int)= 0.00041412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76607 -0.00969 0.00000 -0.03134 -0.03097 2.73510 R2 2.71475 -0.04187 0.00000 -0.02166 -0.02112 2.69363 R3 2.08762 -0.00792 0.00000 -0.00691 -0.00691 2.08071 R4 2.87430 0.00717 0.00000 -0.00347 -0.00325 2.87105 R5 2.08351 -0.00767 0.00000 -0.00674 -0.00674 2.07677 R6 4.79152 -0.03676 0.00000 0.25307 0.25286 5.04439 R7 2.82360 -0.01098 0.00000 -0.01773 -0.01763 2.80597 R8 2.90884 0.00943 0.00000 0.00638 0.00615 2.91499 R9 2.08599 -0.00800 0.00000 -0.00683 -0.00683 2.07917 R10 3.82553 -0.04950 0.00000 -0.06369 -0.06376 3.76178 R11 2.08471 -0.00759 0.00000 -0.00683 -0.00683 2.07789 R12 2.08240 -0.00764 0.00000 -0.00665 -0.00665 2.07575 R13 2.10056 -0.00596 0.00000 -0.00341 -0.00341 2.09716 R14 2.91836 0.01015 0.00000 0.00838 0.00838 2.92674 R15 2.08754 -0.00739 0.00000 -0.00570 -0.00570 2.08184 R16 2.09113 -0.00586 0.00000 -0.00594 -0.00594 2.08519 R17 2.64808 -0.00918 0.00000 -0.01544 -0.01536 2.63271 R18 2.70186 -0.00829 0.00000 0.00374 0.00390 2.70576 R19 2.79556 -0.00510 0.00000 -0.02148 -0.02214 2.77342 R20 2.08621 -0.00704 0.00000 -0.00484 -0.00484 2.08137 R21 2.85862 -0.00955 0.00000 -0.00117 -0.00127 2.85735 R22 2.07219 -0.00712 0.00000 -0.00804 -0.00804 2.06414 R23 2.80505 -0.00883 0.00000 -0.01971 -0.01968 2.78537 R24 2.28885 -0.01947 0.00000 -0.00431 -0.00431 2.28453 R25 2.28891 -0.01932 0.00000 -0.00423 -0.00423 2.28468 A1 1.94899 0.01152 0.00000 0.00945 0.00983 1.95882 A2 1.97583 0.00308 0.00000 0.02866 0.02772 2.00355 A3 1.96940 0.00100 0.00000 0.01693 0.01566 1.98506 A4 1.96340 -0.00625 0.00000 0.02386 0.02193 1.98533 A5 2.03877 0.01079 0.00000 0.03221 0.03085 2.06963 A6 2.14774 -0.02629 0.00000 -0.06682 -0.06630 2.08144 A7 1.96882 0.00199 0.00000 0.01512 0.01403 1.98285 A8 1.51302 0.01733 0.00000 -0.02509 -0.02486 1.48817 A9 1.76529 0.00315 0.00000 0.00353 0.00371 1.76899 A10 1.87823 -0.00740 0.00000 -0.00149 -0.00205 1.87618 A11 1.95989 0.01086 0.00000 0.00789 0.00777 1.96766 A12 2.18744 -0.01982 0.00000 -0.01456 -0.01437 2.17307 A13 1.94189 0.00045 0.00000 0.00678 0.00707 1.94896 A14 1.66989 0.02042 0.00000 0.02574 0.02624 1.69613 A15 1.80351 -0.00261 0.00000 -0.01986 -0.02037 1.78315 A16 2.01558 0.01008 0.00000 0.02560 0.02531 2.04089 A17 1.96304 -0.00051 0.00000 0.01417 0.01264 1.97568 A18 1.96279 0.00505 0.00000 0.02035 0.01908 1.98186 A19 1.92822 0.00136 0.00000 0.00577 0.00546 1.93368 A20 1.86017 0.00054 0.00000 -0.01677 -0.01662 1.84354 A21 1.94233 -0.00346 0.00000 0.01088 0.01101 1.95334 A22 1.87732 -0.00177 0.00000 -0.00165 -0.00161 1.87571 A23 1.93264 0.00104 0.00000 0.00278 0.00281 1.93545 A24 1.92070 0.00234 0.00000 -0.00220 -0.00238 1.91832 A25 1.91666 -0.00057 0.00000 0.00300 0.00274 1.91940 A26 1.91255 -0.00005 0.00000 -0.00011 0.00013 1.91268 A27 1.91109 0.00012 0.00000 -0.00121 -0.00129 1.90979 A28 1.93112 0.00006 0.00000 0.00013 0.00024 1.93136 A29 1.91991 0.00161 0.00000 -0.00148 -0.00144 1.91847 A30 1.87197 -0.00117 0.00000 -0.00044 -0.00048 1.87149 A31 1.92887 0.00321 0.00000 -0.00241 -0.00244 1.92643 A32 2.02439 0.00155 0.00000 0.03723 0.03689 2.06128 A33 1.68823 0.00355 0.00000 -0.01110 -0.01134 1.67689 A34 1.99673 -0.00898 0.00000 -0.03498 -0.03481 1.96193 A35 1.95961 0.00074 0.00000 0.00747 0.00742 1.96703 A36 1.84478 0.00216 0.00000 -0.00240 -0.00203 1.84275 A37 1.95174 0.00098 0.00000 0.00387 0.00352 1.95526 A38 1.62691 0.00557 0.00000 -0.03238 -0.03282 1.59409 A39 1.63982 0.00108 0.00000 -0.03272 -0.03226 1.60756 A40 2.29483 -0.00954 0.00000 0.00708 0.00748 2.30231 A41 1.99760 0.00300 0.00000 0.02183 0.02077 2.01837 A42 1.86994 -0.00189 0.00000 0.00766 0.00763 1.87757 A43 2.00779 0.00287 0.00000 0.02318 0.02255 2.03034 A44 1.89386 -0.00278 0.00000 0.00017 -0.00009 1.89377 A45 2.14080 -0.00300 0.00000 0.00038 0.00051 2.14130 A46 2.24850 0.00577 0.00000 -0.00057 -0.00044 2.24806 A47 1.88729 -0.00070 0.00000 -0.00305 -0.00311 1.88418 A48 2.11949 -0.00424 0.00000 -0.00785 -0.00782 2.11167 A49 2.27633 0.00496 0.00000 0.01087 0.01090 2.28724 D1 -0.92649 0.00124 0.00000 0.04835 0.04878 -0.87770 D2 3.03902 -0.00622 0.00000 -0.03353 -0.03443 3.00459 D3 0.84050 0.00486 0.00000 -0.00368 -0.00376 0.83674 D4 1.31914 0.01524 0.00000 0.10436 0.10524 1.42438 D5 -0.99854 0.00777 0.00000 0.02248 0.02203 -0.97651 D6 3.08613 0.01886 0.00000 0.05233 0.05270 3.13883 D7 -0.04829 -0.00225 0.00000 -0.01800 -0.01787 -0.06616 D8 2.23690 0.01433 0.00000 0.05047 0.05070 2.28759 D9 -2.29732 -0.01727 0.00000 -0.08002 -0.08013 -2.37745 D10 -0.01213 -0.00069 0.00000 -0.01155 -0.01156 -0.02370 D11 3.05108 -0.00901 0.00000 -0.04030 -0.04058 3.01049 D12 -1.19761 -0.01010 0.00000 -0.04875 -0.04907 -1.24668 D13 0.89664 -0.00888 0.00000 -0.05566 -0.05613 0.84051 D14 -0.88066 0.00263 0.00000 0.04624 0.04630 -0.83436 D15 1.15385 0.00154 0.00000 0.03779 0.03781 1.19166 D16 -3.03509 0.00276 0.00000 0.03088 0.03075 -3.00434 D17 0.87691 0.01332 0.00000 0.03992 0.03993 0.91684 D18 2.91141 0.01223 0.00000 0.03146 0.03145 2.94286 D19 -1.27752 0.01345 0.00000 0.02456 0.02438 -1.25314 D20 -0.70582 -0.00174 0.00000 0.00774 0.00708 -0.69874 D21 1.29786 0.00195 0.00000 0.02334 0.02318 1.32104 D22 -2.73631 0.00007 0.00000 0.02612 0.02579 -2.71051 D23 1.29799 -0.00362 0.00000 0.00360 0.00404 1.30203 D24 -2.98152 0.00007 0.00000 0.01920 0.02014 -2.96137 D25 -0.73250 -0.00181 0.00000 0.02198 0.02275 -0.70974 D26 -3.01994 0.00175 0.00000 0.01434 0.01375 -3.00619 D27 -1.01626 0.00544 0.00000 0.02994 0.02985 -0.98641 D28 1.23276 0.00356 0.00000 0.03272 0.03246 1.26522 D29 1.00739 0.00102 0.00000 -0.01543 -0.01540 0.99199 D30 -1.27792 -0.01292 0.00000 -0.08094 -0.08115 -1.35907 D31 -3.13292 0.00343 0.00000 -0.00288 -0.00288 -3.13579 D32 0.86496 -0.01050 0.00000 -0.06839 -0.06863 0.79633 D33 -0.92343 -0.00841 0.00000 -0.04050 -0.04061 -0.96404 D34 3.07445 -0.02235 0.00000 -0.10601 -0.10636 2.96809 D35 -0.97436 0.00616 0.00000 0.01962 0.01953 -0.95483 D36 -3.09900 0.00648 0.00000 0.01760 0.01739 -3.08161 D37 1.13545 0.00786 0.00000 0.01891 0.01866 1.15411 D38 -3.12827 -0.00269 0.00000 0.00646 0.00665 -3.12162 D39 1.03028 -0.00237 0.00000 0.00444 0.00451 1.03479 D40 -1.01846 -0.00099 0.00000 0.00575 0.00577 -1.01268 D41 1.29263 -0.00883 0.00000 0.01550 0.01577 1.30840 D42 -0.83200 -0.00851 0.00000 0.01348 0.01363 -0.81838 D43 -2.88074 -0.00713 0.00000 0.01478 0.01489 -2.86585 D44 0.96596 0.00226 0.00000 0.03667 0.03636 1.00231 D45 -1.10798 -0.00145 0.00000 0.01973 0.01950 -1.08847 D46 3.12118 -0.00129 0.00000 0.03460 0.03382 -3.12818 D47 -1.06405 0.00394 0.00000 0.02372 0.02391 -1.04013 D48 -3.13798 0.00023 0.00000 0.00678 0.00706 -3.13092 D49 1.09118 0.00039 0.00000 0.02165 0.02138 1.11256 D50 -3.04427 -0.00214 0.00000 0.01304 0.01324 -3.03102 D51 1.16499 -0.00585 0.00000 -0.00390 -0.00361 1.16138 D52 -0.88904 -0.00569 0.00000 0.01097 0.01071 -0.87833 D53 0.07565 0.00081 0.00000 0.02690 0.02659 0.10224 D54 2.18915 0.00042 0.00000 0.02883 0.02871 2.21786 D55 -2.02884 0.00001 0.00000 0.02744 0.02736 -2.00148 D56 -2.07626 0.00077 0.00000 0.00978 0.00950 -2.06675 D57 0.03724 0.00037 0.00000 0.01171 0.01163 0.04887 D58 2.10244 -0.00003 0.00000 0.01031 0.01028 2.11272 D59 2.13368 0.00083 0.00000 0.01147 0.01125 2.14493 D60 -2.03601 0.00043 0.00000 0.01340 0.01337 -2.02263 D61 0.02919 0.00003 0.00000 0.01201 0.01202 0.04121 D62 0.00061 0.00071 0.00000 0.00058 0.00062 0.00123 D63 -3.13426 0.00168 0.00000 0.00359 0.00370 -3.13056 D64 0.00457 -0.00102 0.00000 0.00149 0.00135 0.00591 D65 3.13479 0.00028 0.00000 -0.00050 -0.00062 3.13417 D66 -0.12201 -0.00088 0.00000 -0.01286 -0.01336 -0.13537 D67 -1.79441 -0.00496 0.00000 0.03599 0.03625 -1.75816 D68 2.24057 -0.00952 0.00000 -0.01799 -0.01809 2.22249 D69 1.79631 0.00507 0.00000 0.00083 0.00047 1.79678 D70 0.12391 0.00099 0.00000 0.04967 0.05008 0.17399 D71 -2.12429 -0.00357 0.00000 -0.00431 -0.00426 -2.12855 D72 -2.35453 0.00814 0.00000 0.00841 0.00786 -2.34667 D73 2.25625 0.00406 0.00000 0.05726 0.05748 2.31373 D74 0.00805 -0.00050 0.00000 0.00328 0.00314 0.01119 D75 -2.25444 0.00262 0.00000 -0.02408 -0.02387 -2.27830 D76 0.87989 0.00152 0.00000 -0.02732 -0.02719 0.85269 D77 -0.00549 -0.00011 0.00000 -0.00241 -0.00234 -0.00783 D78 3.12883 -0.00121 0.00000 -0.00566 -0.00566 3.12317 D79 2.13190 0.00279 0.00000 0.00746 0.00753 2.13942 D80 -1.01697 0.00169 0.00000 0.00422 0.00420 -1.01276 D81 1.92154 0.00094 0.00000 -0.03845 -0.03877 1.88276 D82 -1.20732 -0.00043 0.00000 -0.03605 -0.03635 -1.24367 D83 -0.00793 0.00094 0.00000 -0.00303 -0.00286 -0.01079 D84 -3.13679 -0.00043 0.00000 -0.00062 -0.00044 -3.13722 D85 -2.25026 -0.00370 0.00000 -0.05653 -0.05653 -2.30679 D86 0.90407 -0.00507 0.00000 -0.05412 -0.05411 0.84996 Item Value Threshold Converged? Maximum Force 0.049496 0.000450 NO RMS Force 0.009399 0.000300 NO Maximum Displacement 0.156679 0.001800 NO RMS Displacement 0.044853 0.001200 NO Predicted change in Energy=-1.328514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.891464 -0.714884 -0.623026 2 6 0 1.768868 -1.439025 -0.066042 3 6 0 1.375126 1.178403 -0.103210 4 6 0 2.690106 0.695972 -0.596039 5 1 0 3.876874 -1.029237 -0.245542 6 1 0 3.544952 1.247599 -0.178905 7 6 0 1.328122 -0.930979 1.296270 8 1 0 0.397579 -1.421281 1.612907 9 1 0 2.125364 -1.241095 2.003247 10 6 0 1.175122 0.610074 1.316807 11 1 0 0.180069 0.896886 1.692663 12 1 0 1.921855 1.052966 1.997840 13 1 0 1.292170 2.275431 -0.117107 14 1 0 1.754487 -2.534463 -0.153025 15 8 0 -2.473319 0.313522 0.205098 16 6 0 -0.383522 0.615219 -0.846618 17 6 0 -0.704894 -0.816779 -0.852723 18 1 0 -0.216856 1.017791 -1.858185 19 1 0 -0.572303 -1.326947 -1.809417 20 6 0 -1.545361 1.289269 -0.152311 21 8 0 -1.703480 2.462166 0.094278 22 6 0 -2.016264 -0.981442 -0.200241 23 8 0 -2.673305 -1.971485 0.022918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447354 0.000000 3 C 2.480731 2.647139 0.000000 4 C 1.425408 2.384909 1.484854 0.000000 5 H 1.101065 2.154956 3.339562 2.123114 0.000000 6 H 2.115568 3.222601 2.172248 1.099570 2.301867 7 C 2.484840 1.519296 2.531846 2.843027 2.980432 8 H 3.423136 2.167861 3.264815 3.823334 3.963966 9 H 2.785878 2.109081 3.294539 3.290509 2.858273 10 C 2.909346 2.542364 1.542545 2.441625 3.525300 11 H 3.913040 3.327733 2.175447 3.402765 4.597060 12 H 3.306717 3.239296 2.174639 2.728710 3.631864 13 H 3.428655 3.745268 1.100247 2.162935 4.197382 14 H 2.196470 1.098979 3.732528 3.392249 2.603611 15 O 5.524880 4.597944 3.956463 5.239183 6.506230 16 C 3.541850 3.076037 1.990647 3.084883 4.606138 17 C 3.605126 2.669374 2.978088 3.725631 4.626705 18 H 3.766886 3.631917 2.374898 3.185436 4.852789 19 H 3.712119 2.921130 3.602833 4.025891 4.725411 20 C 4.891177 4.293617 2.923003 4.299776 5.897863 21 O 5.632200 5.225150 3.341386 4.785349 6.591336 22 C 4.933112 3.815052 4.021924 5.012015 5.893506 23 O 5.741336 4.474855 5.131033 6.022010 6.623047 6 7 8 9 10 6 H 0.000000 7 C 3.440447 0.000000 8 H 4.498829 1.098438 0.000000 9 H 3.601474 1.109767 1.780469 0.000000 10 C 2.873967 1.548766 2.195143 2.191116 0.000000 11 H 3.866290 2.194595 2.329715 2.907164 1.101662 12 H 2.722231 2.186495 2.931466 2.303077 1.103435 13 H 2.476950 3.504282 4.178388 4.189996 2.200733 14 H 4.184545 2.203044 2.489757 2.541625 3.519116 15 O 6.102421 4.146130 3.637791 5.176684 3.825567 16 C 4.034681 3.148400 3.287357 4.226363 2.666422 17 C 4.772512 2.960467 2.767707 4.043138 3.205812 18 H 4.126013 4.016870 4.286617 5.049675 3.490617 19 H 5.122366 3.662472 3.558353 4.671315 4.071710 20 C 5.090552 3.909577 3.773340 4.952110 3.165540 21 O 5.394055 4.706254 4.669244 5.658475 3.634717 22 C 5.991344 3.664289 3.050837 4.698496 3.875475 23 O 7.004994 4.326141 3.501588 5.242365 4.811339 11 12 13 14 15 11 H 0.000000 12 H 1.775194 0.000000 13 H 2.532276 2.522682 0.000000 14 H 4.202322 4.186153 4.832194 0.000000 15 O 3.097358 4.803983 4.258147 5.110148 0.000000 16 C 2.616279 3.687455 2.469096 3.869451 2.358893 17 C 3.193555 4.303657 3.753819 3.080352 2.350296 18 H 3.575008 4.409563 2.624913 4.405935 3.137635 19 H 4.216167 5.136148 4.395145 3.100916 3.219203 20 C 2.556364 4.086633 3.004220 5.050735 1.393173 21 O 2.924498 4.330409 3.008899 6.081528 2.285083 22 C 3.454718 4.947642 4.643261 4.078317 1.431827 23 O 4.376910 5.844922 5.812133 4.466906 2.300965 16 17 18 19 20 16 C 0.000000 17 C 1.467629 0.000000 18 H 1.101413 2.148204 0.000000 19 H 2.175920 1.092298 2.372028 0.000000 20 C 1.512043 2.373268 2.179135 3.246141 0.000000 21 O 2.457394 3.556046 2.847522 4.388734 1.208923 22 C 2.373389 1.473953 3.159680 2.189486 2.319520 23 O 3.562335 2.444327 4.302146 2.861309 3.454776 21 22 23 21 O 0.000000 22 C 3.470304 0.000000 23 O 4.539043 1.209003 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.905134 -0.640571 -0.719361 2 6 0 1.827327 -1.401210 -0.123884 3 6 0 1.340087 1.200479 -0.157943 4 6 0 2.654873 0.762411 -0.691072 5 1 0 3.912653 -0.918126 -0.372641 6 1 0 3.502558 1.345866 -0.303692 7 6 0 1.412725 -0.902509 1.250038 8 1 0 0.510763 -1.423831 1.598256 9 1 0 2.242695 -1.180893 1.932119 10 6 0 1.205945 0.632263 1.269847 11 1 0 0.213905 0.885569 1.676483 12 1 0 1.957949 1.104503 1.924866 13 1 0 1.217904 2.293815 -0.173180 14 1 0 1.848996 -2.496877 -0.206348 15 8 0 -2.463437 0.201767 0.277239 16 6 0 -0.420412 0.572002 -0.842293 17 6 0 -0.690865 -0.870462 -0.832808 18 1 0 -0.300610 0.975348 -1.860168 19 1 0 -0.570996 -1.380215 -1.791400 20 6 0 -1.582567 1.207939 -0.113423 21 8 0 -1.774171 2.375692 0.133832 22 6 0 -1.973999 -1.078184 -0.137857 23 8 0 -2.588055 -2.089723 0.109958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3146459 0.6661330 0.5239214 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.7511016852 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.76D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000533 -0.002119 -0.000176 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.551955445 A.U. after 15 cycles NFock= 15 Conv=0.89D-08 -V/T= 2.0102 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 -0.024310718 0.061016047 0.030880462 2 6 -0.009797050 -0.031175742 0.004835501 3 6 -0.039391742 0.011745070 -0.003850289 4 6 -0.004481322 -0.054434801 0.031326167 5 1 0.000038406 -0.012066665 -0.027438612 6 1 -0.001587056 0.011878901 -0.027136345 7 6 -0.006176442 0.000075914 0.005000538 8 1 0.006586102 -0.000232463 0.000154720 9 1 -0.003920684 0.001413767 -0.002168136 10 6 0.001441675 -0.000954591 0.006419067 11 1 0.005871499 0.000142105 -0.000241034 12 1 -0.003446070 -0.000957214 -0.002733751 13 1 -0.003163087 -0.006244365 -0.000977848 14 1 -0.002669846 0.005896117 -0.002387847 15 8 0.007701412 -0.001542433 -0.002080552 16 6 0.040966610 0.011192352 -0.018166452 17 6 0.024993604 0.009801956 -0.019592977 18 1 -0.003165204 0.002026974 0.005919611 19 1 0.000773396 -0.005585367 0.008870042 20 6 0.005322927 0.008480700 0.006317936 21 8 -0.000736797 -0.013894885 -0.001798759 22 6 0.005629606 -0.009925516 0.013449060 23 8 0.003520783 0.013344141 -0.004600501 ------------------------------------------------------------------- Cartesian Forces: Max 0.061016047 RMS 0.016354419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045398188 RMS 0.008032395 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03426 -0.00497 0.00086 0.00569 0.00650 Eigenvalues --- 0.00916 0.01059 0.01193 0.01593 0.02095 Eigenvalues --- 0.02167 0.02319 0.02549 0.02626 0.03174 Eigenvalues --- 0.03192 0.03313 0.03734 0.03950 0.04066 Eigenvalues --- 0.04273 0.04366 0.04778 0.04911 0.05163 Eigenvalues --- 0.05438 0.06057 0.06807 0.06917 0.07280 Eigenvalues --- 0.07645 0.07687 0.09720 0.10177 0.11292 Eigenvalues --- 0.13746 0.14416 0.16516 0.17813 0.18529 Eigenvalues --- 0.20113 0.20236 0.21543 0.22043 0.24323 Eigenvalues --- 0.24441 0.25114 0.25525 0.27673 0.27923 Eigenvalues --- 0.28435 0.28962 0.29034 0.29293 0.29474 Eigenvalues --- 0.29505 0.29562 0.29581 0.29791 0.29971 Eigenvalues --- 0.31610 0.75125 0.75935 Eigenvectors required to have negative eigenvalues: R6 R10 D4 A8 D67 1 -0.70005 -0.56351 -0.10949 0.10359 -0.10247 D30 A14 D73 A33 R2 1 0.09305 0.08927 -0.08576 0.08136 -0.07850 RFO step: Lambda0=3.479361038D-02 Lambda=-6.77868119D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.04284330 RMS(Int)= 0.00438424 Iteration 2 RMS(Cart)= 0.00678345 RMS(Int)= 0.00042446 Iteration 3 RMS(Cart)= 0.00000957 RMS(Int)= 0.00042439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73510 -0.00680 0.00000 -0.02871 -0.02827 2.70684 R2 2.69363 -0.03219 0.00000 -0.01070 -0.01010 2.68353 R3 2.08071 -0.00593 0.00000 -0.00564 -0.00564 2.07507 R4 2.87105 0.00546 0.00000 -0.00283 -0.00259 2.86846 R5 2.07677 -0.00565 0.00000 -0.00501 -0.00501 2.07176 R6 5.04439 -0.03171 0.00000 0.25618 0.25593 5.30032 R7 2.80597 -0.00846 0.00000 -0.01713 -0.01703 2.78894 R8 2.91499 0.00757 0.00000 0.00519 0.00496 2.91994 R9 2.07917 -0.00598 0.00000 -0.00528 -0.00528 2.07389 R10 3.76178 -0.04540 0.00000 -0.06562 -0.06569 3.69609 R11 2.07789 -0.00556 0.00000 -0.00526 -0.00526 2.07263 R12 2.07575 -0.00543 0.00000 -0.00482 -0.00482 2.07092 R13 2.09716 -0.00460 0.00000 -0.00278 -0.00278 2.09437 R14 2.92674 0.00777 0.00000 0.00566 0.00567 2.93241 R15 2.08184 -0.00535 0.00000 -0.00416 -0.00416 2.07768 R16 2.08519 -0.00441 0.00000 -0.00476 -0.00476 2.08043 R17 2.63271 -0.00691 0.00000 -0.01399 -0.01388 2.61884 R18 2.70576 -0.00599 0.00000 0.00524 0.00541 2.71117 R19 2.77342 -0.00322 0.00000 -0.01846 -0.01919 2.75423 R20 2.08137 -0.00517 0.00000 -0.00354 -0.00354 2.07783 R21 2.85735 -0.00692 0.00000 0.00130 0.00121 2.85856 R22 2.06414 -0.00506 0.00000 -0.00595 -0.00595 2.05820 R23 2.78537 -0.00622 0.00000 -0.01678 -0.01679 2.76858 R24 2.28453 -0.01375 0.00000 -0.00259 -0.00259 2.28194 R25 2.28468 -0.01370 0.00000 -0.00264 -0.00264 2.28205 A1 1.95882 0.00979 0.00000 0.01105 0.01134 1.97016 A2 2.00355 0.00254 0.00000 0.02868 0.02763 2.03118 A3 1.98506 0.00092 0.00000 0.01530 0.01381 1.99887 A4 1.98533 -0.00449 0.00000 0.02372 0.02160 2.00694 A5 2.06963 0.00829 0.00000 0.02653 0.02525 2.09488 A6 2.08144 -0.02271 0.00000 -0.06829 -0.06763 2.01381 A7 1.98285 0.00200 0.00000 0.01263 0.01165 1.99450 A8 1.48817 0.01351 0.00000 -0.02856 -0.02825 1.45992 A9 1.76899 0.00304 0.00000 0.00981 0.00987 1.77886 A10 1.87618 -0.00519 0.00000 0.00173 0.00108 1.87726 A11 1.96766 0.00841 0.00000 0.00492 0.00485 1.97251 A12 2.17307 -0.01665 0.00000 -0.01373 -0.01358 2.15949 A13 1.94896 0.00069 0.00000 0.00537 0.00566 1.95461 A14 1.69613 0.01685 0.00000 0.02421 0.02477 1.72090 A15 1.78315 -0.00253 0.00000 -0.01879 -0.01931 1.76384 A16 2.04089 0.00759 0.00000 0.02175 0.02143 2.06233 A17 1.97568 -0.00015 0.00000 0.01331 0.01182 1.98750 A18 1.98186 0.00440 0.00000 0.02001 0.01875 2.00061 A19 1.93368 0.00105 0.00000 0.00483 0.00452 1.93820 A20 1.84354 0.00066 0.00000 -0.01533 -0.01520 1.82834 A21 1.95334 -0.00289 0.00000 0.01141 0.01152 1.96486 A22 1.87571 -0.00155 0.00000 -0.00280 -0.00276 1.87295 A23 1.93545 0.00109 0.00000 0.00340 0.00342 1.93887 A24 1.91832 0.00168 0.00000 -0.00305 -0.00320 1.91512 A25 1.91940 0.00019 0.00000 0.00502 0.00474 1.92414 A26 1.91268 -0.00017 0.00000 -0.00024 -0.00001 1.91267 A27 1.90979 -0.00015 0.00000 -0.00248 -0.00255 1.90725 A28 1.93136 -0.00025 0.00000 -0.00032 -0.00019 1.93117 A29 1.91847 0.00117 0.00000 -0.00198 -0.00194 1.91653 A30 1.87149 -0.00081 0.00000 -0.00019 -0.00024 1.87125 A31 1.92643 0.00242 0.00000 -0.00297 -0.00298 1.92345 A32 2.06128 0.00134 0.00000 0.03507 0.03465 2.09593 A33 1.67689 0.00333 0.00000 -0.00839 -0.00861 1.66828 A34 1.96193 -0.00810 0.00000 -0.03250 -0.03221 1.92972 A35 1.96703 0.00077 0.00000 0.00635 0.00627 1.97330 A36 1.84275 0.00184 0.00000 -0.00299 -0.00268 1.84007 A37 1.95526 0.00073 0.00000 0.00189 0.00163 1.95689 A38 1.59409 0.00453 0.00000 -0.03228 -0.03274 1.56136 A39 1.60756 0.00067 0.00000 -0.03301 -0.03248 1.57508 A40 2.30231 -0.00818 0.00000 0.00942 0.00978 2.31209 A41 2.01837 0.00329 0.00000 0.02079 0.01966 2.03804 A42 1.87757 -0.00185 0.00000 0.00723 0.00729 1.88486 A43 2.03034 0.00241 0.00000 0.02066 0.02004 2.05038 A44 1.89377 -0.00212 0.00000 0.00110 0.00085 1.89462 A45 2.14130 -0.00213 0.00000 0.00119 0.00131 2.14262 A46 2.24806 0.00424 0.00000 -0.00233 -0.00221 2.24585 A47 1.88418 -0.00028 0.00000 -0.00241 -0.00253 1.88166 A48 2.11167 -0.00337 0.00000 -0.00719 -0.00713 2.10454 A49 2.28724 0.00367 0.00000 0.00959 0.00965 2.29688 D1 -0.87770 0.00230 0.00000 0.05417 0.05461 -0.82310 D2 3.00459 -0.00564 0.00000 -0.03082 -0.03153 2.97306 D3 0.83674 0.00457 0.00000 -0.00280 -0.00292 0.83382 D4 1.42438 0.01577 0.00000 0.11513 0.11601 1.54039 D5 -0.97651 0.00783 0.00000 0.03013 0.02987 -0.94664 D6 3.13883 0.01804 0.00000 0.05815 0.05848 -3.08588 D7 -0.06616 -0.00217 0.00000 -0.01842 -0.01826 -0.08443 D8 2.28759 0.01304 0.00000 0.05253 0.05269 2.34028 D9 -2.37745 -0.01623 0.00000 -0.08539 -0.08540 -2.46285 D10 -0.02370 -0.00103 0.00000 -0.01445 -0.01445 -0.03814 D11 3.01049 -0.00810 0.00000 -0.04419 -0.04444 2.96605 D12 -1.24668 -0.00904 0.00000 -0.05367 -0.05394 -1.30062 D13 0.84051 -0.00819 0.00000 -0.06061 -0.06103 0.77948 D14 -0.83436 0.00235 0.00000 0.04220 0.04225 -0.79210 D15 1.19166 0.00141 0.00000 0.03272 0.03275 1.22441 D16 -3.00434 0.00226 0.00000 0.02578 0.02566 -2.97868 D17 0.91684 0.01145 0.00000 0.04059 0.04059 0.95743 D18 2.94286 0.01051 0.00000 0.03111 0.03109 2.97394 D19 -1.25314 0.01137 0.00000 0.02417 0.02400 -1.22914 D20 -0.69874 -0.00200 0.00000 0.00614 0.00539 -0.69335 D21 1.32104 0.00156 0.00000 0.02385 0.02363 1.34467 D22 -2.71051 -0.00024 0.00000 0.02407 0.02369 -2.68683 D23 1.30203 -0.00315 0.00000 0.00577 0.00627 1.30830 D24 -2.96137 0.00041 0.00000 0.02348 0.02451 -2.93687 D25 -0.70974 -0.00139 0.00000 0.02370 0.02456 -0.68518 D26 -3.00619 0.00136 0.00000 0.01338 0.01285 -2.99334 D27 -0.98641 0.00491 0.00000 0.03109 0.03108 -0.95532 D28 1.26522 0.00311 0.00000 0.03131 0.03114 1.29637 D29 0.99199 -0.00007 0.00000 -0.01934 -0.01934 0.97266 D30 -1.35907 -0.01335 0.00000 -0.08763 -0.08780 -1.44687 D31 -3.13579 0.00263 0.00000 -0.00809 -0.00815 3.13924 D32 0.79633 -0.01066 0.00000 -0.07637 -0.07662 0.71971 D33 -0.96404 -0.00820 0.00000 -0.04533 -0.04547 -1.00951 D34 2.96809 -0.02148 0.00000 -0.11361 -0.11394 2.85415 D35 -0.95483 0.00522 0.00000 0.02072 0.02064 -0.93419 D36 -3.08161 0.00551 0.00000 0.01803 0.01782 -3.06378 D37 1.15411 0.00668 0.00000 0.01985 0.01960 1.17371 D38 -3.12162 -0.00221 0.00000 0.00984 0.01004 -3.11158 D39 1.03479 -0.00191 0.00000 0.00716 0.00722 1.04201 D40 -1.01268 -0.00075 0.00000 0.00898 0.00900 -1.00369 D41 1.30840 -0.00716 0.00000 0.01836 0.01867 1.32707 D42 -0.81838 -0.00687 0.00000 0.01567 0.01585 -0.80253 D43 -2.86585 -0.00570 0.00000 0.01749 0.01763 -2.84822 D44 1.00231 0.00281 0.00000 0.04208 0.04175 1.04407 D45 -1.08847 -0.00096 0.00000 0.02503 0.02476 -1.06372 D46 -3.12818 -0.00084 0.00000 0.03789 0.03716 -3.09102 D47 -1.04013 0.00371 0.00000 0.02633 0.02654 -1.01359 D48 -3.13092 -0.00005 0.00000 0.00929 0.00954 -3.12138 D49 1.11256 0.00006 0.00000 0.02215 0.02195 1.13451 D50 -3.03102 -0.00134 0.00000 0.01802 0.01819 -3.01283 D51 1.16138 -0.00511 0.00000 0.00097 0.00119 1.16257 D52 -0.87833 -0.00499 0.00000 0.01384 0.01360 -0.86473 D53 0.10224 0.00071 0.00000 0.02636 0.02606 0.12830 D54 2.21786 0.00047 0.00000 0.02917 0.02907 2.24693 D55 -2.00148 0.00004 0.00000 0.02751 0.02745 -1.97403 D56 -2.06675 0.00066 0.00000 0.00912 0.00885 -2.05791 D57 0.04887 0.00041 0.00000 0.01193 0.01185 0.06072 D58 2.11272 -0.00002 0.00000 0.01027 0.01023 2.12295 D59 2.14493 0.00083 0.00000 0.01239 0.01218 2.15711 D60 -2.02263 0.00058 0.00000 0.01521 0.01518 -2.00745 D61 0.04121 0.00016 0.00000 0.01354 0.01356 0.05478 D62 0.00123 0.00056 0.00000 0.00136 0.00140 0.00263 D63 -3.13056 0.00154 0.00000 0.00503 0.00514 -3.12541 D64 0.00591 -0.00086 0.00000 0.00068 0.00055 0.00646 D65 3.13417 0.00026 0.00000 0.00034 0.00020 3.13437 D66 -0.13537 -0.00132 0.00000 -0.01501 -0.01546 -0.15083 D67 -1.75816 -0.00441 0.00000 0.03619 0.03650 -1.72166 D68 2.22249 -0.00888 0.00000 -0.01730 -0.01736 2.20513 D69 1.79678 0.00446 0.00000 0.00142 0.00106 1.79784 D70 0.17399 0.00138 0.00000 0.05262 0.05302 0.22701 D71 -2.12855 -0.00310 0.00000 -0.00087 -0.00084 -2.12939 D72 -2.34667 0.00707 0.00000 0.00555 0.00503 -2.34164 D73 2.31373 0.00399 0.00000 0.05674 0.05698 2.37071 D74 0.01119 -0.00049 0.00000 0.00326 0.00312 0.01432 D75 -2.27830 0.00259 0.00000 -0.02283 -0.02261 -2.30091 D76 0.85269 0.00147 0.00000 -0.02676 -0.02661 0.82608 D77 -0.00783 -0.00003 0.00000 -0.00286 -0.00279 -0.01062 D78 3.12317 -0.00114 0.00000 -0.00679 -0.00680 3.11638 D79 2.13942 0.00258 0.00000 0.00411 0.00413 2.14356 D80 -1.01276 0.00146 0.00000 0.00017 0.00013 -1.01264 D81 1.88276 0.00044 0.00000 -0.03694 -0.03730 1.84547 D82 -1.24367 -0.00076 0.00000 -0.03637 -0.03671 -1.28038 D83 -0.01079 0.00085 0.00000 -0.00255 -0.00240 -0.01319 D84 -3.13722 -0.00035 0.00000 -0.00198 -0.00181 -3.13903 D85 -2.30679 -0.00412 0.00000 -0.05648 -0.05643 -2.36323 D86 0.84996 -0.00532 0.00000 -0.05590 -0.05585 0.79411 Item Value Threshold Converged? Maximum Force 0.045398 0.000450 NO RMS Force 0.008032 0.000300 NO Maximum Displacement 0.162421 0.001800 NO RMS Displacement 0.046353 0.001200 NO Predicted change in Energy=-1.290231D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899420 -0.705538 -0.609869 2 6 0 1.844122 -1.470511 -0.015796 3 6 0 1.337990 1.156047 -0.090787 4 6 0 2.646042 0.691624 -0.592213 5 1 0 3.923221 -0.986720 -0.329610 6 1 0 3.501637 1.293830 -0.263205 7 6 0 1.353735 -0.953788 1.324583 8 1 0 0.438901 -1.471115 1.635094 9 1 0 2.150246 -1.232423 2.043090 10 6 0 1.155302 0.585213 1.333403 11 1 0 0.155244 0.845023 1.709163 12 1 0 1.888610 1.052068 2.008921 13 1 0 1.233408 2.248294 -0.112277 14 1 0 1.840437 -2.563083 -0.106405 15 8 0 -2.478433 0.367458 0.183235 16 6 0 -0.376208 0.599935 -0.850894 17 6 0 -0.745627 -0.809860 -0.866493 18 1 0 -0.185080 1.006243 -1.854572 19 1 0 -0.582255 -1.349531 -1.798327 20 6 0 -1.519403 1.307867 -0.157966 21 8 0 -1.634568 2.481910 0.099998 22 6 0 -2.059181 -0.940598 -0.230949 23 8 0 -2.754704 -1.904663 -0.018483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432396 0.000000 3 C 2.484554 2.675929 0.000000 4 C 1.420061 2.377006 1.475844 0.000000 5 H 1.098079 2.157587 3.366289 2.125320 0.000000 6 H 2.116675 3.232668 2.174874 1.096787 2.320140 7 C 2.488548 1.517926 2.540654 2.837524 3.056091 8 H 3.417619 2.167968 3.269405 3.809174 4.029291 9 H 2.806610 2.095092 3.304236 3.300393 2.972123 10 C 2.912781 2.553588 1.545168 2.437546 3.591373 11 H 3.913138 3.345070 2.176108 3.394693 4.659348 12 H 3.311945 3.234944 2.173193 2.733043 3.710124 13 H 3.427583 3.769853 1.097454 2.156177 4.212795 14 H 2.196678 1.096329 3.752948 3.387938 2.621589 15 O 5.540905 4.701300 3.906667 5.192941 6.563381 16 C 3.534415 3.148651 1.955888 3.034685 4.612407 17 C 3.655559 2.804808 2.967822 3.719288 4.702942 18 H 3.740804 3.692298 2.335192 3.115732 4.814098 19 H 3.734865 3.013198 3.589004 4.005362 4.752691 20 C 4.876885 4.364963 2.862212 4.233114 5.909039 21 O 5.587556 5.266529 3.260432 4.691258 6.565438 22 C 4.978609 3.944981 3.994538 4.993373 5.983393 23 O 5.810056 4.619274 5.111097 6.019794 6.747895 6 7 8 9 10 6 H 0.000000 7 C 3.490893 0.000000 8 H 4.541895 1.095886 0.000000 9 H 3.677935 1.108295 1.775425 0.000000 10 C 2.925164 1.551766 2.198347 2.190289 0.000000 11 H 3.910244 2.195451 2.334618 2.899538 1.099460 12 H 2.796937 2.185833 2.933914 2.299678 1.100917 13 H 2.465491 3.511748 4.185517 4.195425 2.204979 14 H 4.202374 2.207812 2.487874 2.546952 3.529054 15 O 6.067842 4.211161 3.741534 5.238639 3.817634 16 C 3.983032 3.184252 3.336733 4.256248 2.667751 17 C 4.777941 3.037903 2.845752 4.126780 3.224795 18 H 4.025796 4.039393 4.324861 5.065288 3.483831 19 H 5.101189 3.695570 3.584121 4.715587 4.070635 20 C 5.022162 3.945625 3.843535 4.976348 3.146499 21 O 5.284322 4.715250 4.720402 5.647716 3.591953 22 C 5.993029 3.750713 3.162906 4.793296 3.886926 23 O 7.030792 4.425750 3.622346 5.362884 4.828584 11 12 13 14 15 11 H 0.000000 12 H 1.771237 0.000000 13 H 2.539538 2.521850 0.000000 14 H 4.213235 4.188823 4.849523 0.000000 15 O 3.081035 4.782560 4.171646 5.227293 0.000000 16 C 2.626100 3.675917 2.419402 3.933505 2.354319 17 C 3.191270 4.321341 3.719910 3.215471 2.343207 18 H 3.583576 4.385073 2.567176 4.460817 3.133715 19 H 4.202672 5.134977 4.368494 3.194487 3.235757 20 C 2.550458 4.046651 2.909374 5.125957 1.385830 21 O 2.910711 4.254553 2.885294 6.129455 2.278144 22 C 3.443276 4.957094 4.585221 4.225516 1.434688 23 O 4.360427 5.866258 5.758549 4.642904 2.297727 16 17 18 19 20 16 C 0.000000 17 C 1.457476 0.000000 18 H 1.099538 2.142135 0.000000 19 H 2.177269 1.089151 2.389682 0.000000 20 C 1.512684 2.363367 2.179419 3.260490 0.000000 21 O 2.455503 3.544018 2.845866 4.403514 1.207553 22 C 2.364312 1.465070 3.152553 2.192079 2.313500 23 O 3.552909 2.440103 4.295062 2.862787 3.444673 21 22 23 21 O 0.000000 22 C 3.464589 0.000000 23 O 4.528881 1.207607 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917554 -0.603789 -0.734180 2 6 0 1.925401 -1.414672 -0.093977 3 6 0 1.292480 1.184581 -0.156364 4 6 0 2.599096 0.779901 -0.710534 5 1 0 3.964325 -0.834761 -0.496066 6 1 0 3.438093 1.423618 -0.419581 7 6 0 1.467256 -0.914666 1.264035 8 1 0 0.591728 -1.473034 1.614238 9 1 0 2.305311 -1.151536 1.949510 10 6 0 1.196532 0.613254 1.276090 11 1 0 0.201777 0.827456 1.692493 12 1 0 1.934334 1.117815 1.918806 13 1 0 1.135364 2.270533 -0.177050 14 1 0 1.969813 -2.506657 -0.180761 15 8 0 -2.467491 0.217852 0.279636 16 6 0 -0.423540 0.544034 -0.842275 17 6 0 -0.725952 -0.881716 -0.837775 18 1 0 -0.293857 0.953635 -1.854399 19 1 0 -0.576075 -1.417956 -1.773848 20 6 0 -1.569216 1.200752 -0.104468 21 8 0 -1.729144 2.369377 0.154227 22 6 0 -2.004225 -1.071076 -0.147419 23 8 0 -2.643755 -2.065822 0.097119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3183745 0.6592345 0.5219093 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.4392010839 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.73D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001162 -0.002133 -0.000786 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.564654161 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0100 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 -0.021433023 0.051967568 0.030056882 2 6 -0.006639023 -0.025427146 0.004651200 3 6 -0.037026396 0.007002790 -0.003455946 4 6 0.000054899 -0.043542505 0.030114541 5 1 -0.000664157 -0.012251463 -0.027021126 6 1 -0.002733768 0.010904058 -0.026384160 7 6 -0.006944595 0.001039383 0.002177908 8 1 0.004732129 -0.000334090 0.000290505 9 1 -0.003396576 0.000899706 -0.001309401 10 6 0.001141743 -0.002739243 0.003755635 11 1 0.004190991 0.000103569 0.000054929 12 1 -0.002575439 -0.000520209 -0.002134139 13 1 -0.001741235 -0.004588520 0.000099655 14 1 -0.000868129 0.004285007 -0.001666419 15 8 0.005997723 -0.001410074 -0.000559562 16 6 0.038467625 0.012278715 -0.016386734 17 6 0.020554837 0.008461093 -0.016994390 18 1 -0.002981214 0.002077949 0.004408930 19 1 0.001086413 -0.006350513 0.007985508 20 6 0.004316711 0.005717506 0.005387770 21 8 -0.000988325 -0.009659229 -0.001444779 22 6 0.005274485 -0.007477533 0.012702960 23 8 0.002174325 0.009563181 -0.004329768 ------------------------------------------------------------------- Cartesian Forces: Max 0.051967568 RMS 0.014394619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040379174 RMS 0.006897107 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03386 -0.00233 0.00087 0.00576 0.00650 Eigenvalues --- 0.00892 0.01037 0.01189 0.01582 0.02083 Eigenvalues --- 0.02188 0.02334 0.02543 0.02620 0.03166 Eigenvalues --- 0.03180 0.03297 0.03725 0.03945 0.04062 Eigenvalues --- 0.04262 0.04358 0.04758 0.04884 0.05139 Eigenvalues --- 0.05397 0.06004 0.06770 0.06913 0.07263 Eigenvalues --- 0.07569 0.07677 0.09694 0.10168 0.11274 Eigenvalues --- 0.13696 0.14346 0.16454 0.17748 0.18507 Eigenvalues --- 0.20088 0.20219 0.21503 0.22028 0.24275 Eigenvalues --- 0.24380 0.25097 0.25521 0.27662 0.27908 Eigenvalues --- 0.28435 0.28960 0.29033 0.29292 0.29463 Eigenvalues --- 0.29501 0.29560 0.29580 0.29789 0.29968 Eigenvalues --- 0.31542 0.75126 0.75934 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D67 A8 1 -0.67872 -0.59075 -0.11327 -0.10164 0.09993 D30 A14 D73 A33 D1 1 0.09618 0.09439 -0.08370 0.08166 -0.07950 RFO step: Lambda0=2.801785510D-02 Lambda=-6.02947727D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.04351101 RMS(Int)= 0.00468235 Iteration 2 RMS(Cart)= 0.00729045 RMS(Int)= 0.00041970 Iteration 3 RMS(Cart)= 0.00001062 RMS(Int)= 0.00041963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70684 -0.00461 0.00000 -0.02575 -0.02528 2.68155 R2 2.68353 -0.02497 0.00000 -0.00534 -0.00474 2.67879 R3 2.07507 -0.00438 0.00000 -0.00433 -0.00433 2.07074 R4 2.86846 0.00402 0.00000 -0.00214 -0.00185 2.86661 R5 2.07176 -0.00413 0.00000 -0.00374 -0.00374 2.06802 R6 5.30032 -0.02708 0.00000 0.26058 0.26028 5.56060 R7 2.78894 -0.00644 0.00000 -0.01507 -0.01497 2.77397 R8 2.91994 0.00594 0.00000 0.00426 0.00402 2.92396 R9 2.07389 -0.00440 0.00000 -0.00403 -0.00403 2.06986 R10 3.69609 -0.04038 0.00000 -0.06560 -0.06565 3.63045 R11 2.07263 -0.00406 0.00000 -0.00402 -0.00402 2.06861 R12 2.07092 -0.00370 0.00000 -0.00331 -0.00331 2.06762 R13 2.09437 -0.00352 0.00000 -0.00222 -0.00222 2.09216 R14 2.93241 0.00574 0.00000 0.00362 0.00367 2.93609 R15 2.07768 -0.00377 0.00000 -0.00280 -0.00280 2.07488 R16 2.08043 -0.00325 0.00000 -0.00370 -0.00370 2.07673 R17 2.61884 -0.00509 0.00000 -0.01237 -0.01222 2.60662 R18 2.71117 -0.00424 0.00000 0.00615 0.00630 2.71747 R19 2.75423 -0.00171 0.00000 -0.01451 -0.01528 2.73895 R20 2.07783 -0.00377 0.00000 -0.00248 -0.00248 2.07535 R21 2.85856 -0.00488 0.00000 0.00386 0.00380 2.86236 R22 2.05820 -0.00352 0.00000 -0.00425 -0.00425 2.05394 R23 2.76858 -0.00425 0.00000 -0.01445 -0.01450 2.75408 R24 2.28194 -0.00960 0.00000 -0.00147 -0.00147 2.28048 R25 2.28205 -0.00965 0.00000 -0.00154 -0.00154 2.28050 A1 1.97016 0.00837 0.00000 0.01314 0.01335 1.98351 A2 2.03118 0.00192 0.00000 0.02533 0.02425 2.05543 A3 1.99887 0.00080 0.00000 0.01288 0.01131 2.01018 A4 2.00694 -0.00306 0.00000 0.02154 0.01926 2.02620 A5 2.09488 0.00609 0.00000 0.02134 0.02032 2.11520 A6 2.01381 -0.01942 0.00000 -0.06687 -0.06615 1.94766 A7 1.99450 0.00179 0.00000 0.01032 0.00954 2.00404 A8 1.45992 0.01042 0.00000 -0.03316 -0.03281 1.42711 A9 1.77886 0.00295 0.00000 0.01609 0.01605 1.79490 A10 1.87726 -0.00339 0.00000 0.00279 0.00208 1.87934 A11 1.97251 0.00642 0.00000 0.00183 0.00184 1.97435 A12 2.15949 -0.01397 0.00000 -0.01051 -0.01032 2.14917 A13 1.95461 0.00076 0.00000 0.00330 0.00360 1.95821 A14 1.72090 0.01378 0.00000 0.02205 0.02257 1.74347 A15 1.76384 -0.00238 0.00000 -0.01676 -0.01724 1.74660 A16 2.06233 0.00550 0.00000 0.01843 0.01818 2.08050 A17 1.98750 0.00016 0.00000 0.01169 0.01036 1.99786 A18 2.00061 0.00378 0.00000 0.01753 0.01635 2.01696 A19 1.93820 0.00082 0.00000 0.00363 0.00334 1.94154 A20 1.82834 0.00080 0.00000 -0.01274 -0.01265 1.81569 A21 1.96486 -0.00251 0.00000 0.01098 0.01115 1.97602 A22 1.87295 -0.00138 0.00000 -0.00350 -0.00347 1.86948 A23 1.93887 0.00115 0.00000 0.00363 0.00362 1.94249 A24 1.91512 0.00115 0.00000 -0.00379 -0.00394 1.91118 A25 1.92414 0.00071 0.00000 0.00713 0.00684 1.93097 A26 1.91267 -0.00023 0.00000 -0.00017 0.00003 1.91269 A27 1.90725 -0.00037 0.00000 -0.00387 -0.00390 1.90335 A28 1.93117 -0.00041 0.00000 -0.00091 -0.00077 1.93039 A29 1.91653 0.00080 0.00000 -0.00230 -0.00227 1.91425 A30 1.87125 -0.00054 0.00000 -0.00016 -0.00021 1.87104 A31 1.92345 0.00184 0.00000 -0.00288 -0.00290 1.92055 A32 2.09593 0.00082 0.00000 0.03101 0.03051 2.12644 A33 1.66828 0.00316 0.00000 -0.00319 -0.00337 1.66492 A34 1.92972 -0.00701 0.00000 -0.02771 -0.02729 1.90243 A35 1.97330 0.00079 0.00000 0.00376 0.00368 1.97698 A36 1.84007 0.00155 0.00000 -0.00409 -0.00389 1.83618 A37 1.95689 0.00053 0.00000 -0.00073 -0.00086 1.95603 A38 1.56136 0.00372 0.00000 -0.03190 -0.03237 1.52899 A39 1.57508 0.00033 0.00000 -0.03402 -0.03343 1.54165 A40 2.31209 -0.00697 0.00000 0.01351 0.01381 2.32590 A41 2.03804 0.00338 0.00000 0.01849 0.01730 2.05533 A42 1.88486 -0.00178 0.00000 0.00724 0.00745 1.89231 A43 2.05038 0.00197 0.00000 0.01780 0.01724 2.06762 A44 1.89462 -0.00162 0.00000 0.00180 0.00160 1.89622 A45 2.14262 -0.00150 0.00000 0.00149 0.00158 2.14420 A46 2.24585 0.00311 0.00000 -0.00334 -0.00324 2.24261 A47 1.88166 0.00002 0.00000 -0.00209 -0.00228 1.87937 A48 2.10454 -0.00263 0.00000 -0.00637 -0.00628 2.09826 A49 2.29688 0.00262 0.00000 0.00849 0.00858 2.30547 D1 -0.82310 0.00310 0.00000 0.05838 0.05878 -0.76432 D2 2.97306 -0.00482 0.00000 -0.02726 -0.02774 2.94532 D3 0.83382 0.00433 0.00000 -0.00491 -0.00499 0.82882 D4 1.54039 0.01596 0.00000 0.12148 0.12227 1.66266 D5 -0.94664 0.00805 0.00000 0.03584 0.03576 -0.91088 D6 -3.08588 0.01719 0.00000 0.05819 0.05850 -3.02738 D7 -0.08443 -0.00204 0.00000 -0.01928 -0.01907 -0.10350 D8 2.34028 0.01175 0.00000 0.05002 0.05015 2.39043 D9 -2.46285 -0.01509 0.00000 -0.08691 -0.08681 -2.54966 D10 -0.03814 -0.00130 0.00000 -0.01761 -0.01759 -0.05573 D11 2.96605 -0.00731 0.00000 -0.04756 -0.04776 2.91829 D12 -1.30062 -0.00809 0.00000 -0.05697 -0.05720 -1.35782 D13 0.77948 -0.00754 0.00000 -0.06362 -0.06397 0.71550 D14 -0.79210 0.00192 0.00000 0.03698 0.03703 -0.75508 D15 1.22441 0.00114 0.00000 0.02756 0.02759 1.25200 D16 -2.97868 0.00168 0.00000 0.02091 0.02081 -2.95786 D17 0.95743 0.00967 0.00000 0.03978 0.03977 0.99720 D18 2.97394 0.00888 0.00000 0.03037 0.03033 3.00427 D19 -1.22914 0.00943 0.00000 0.02371 0.02356 -1.20559 D20 -0.69335 -0.00218 0.00000 0.00949 0.00860 -0.68475 D21 1.34467 0.00120 0.00000 0.02828 0.02798 1.37264 D22 -2.68683 -0.00058 0.00000 0.02573 0.02526 -2.66157 D23 1.30830 -0.00252 0.00000 0.01142 0.01194 1.32024 D24 -2.93687 0.00086 0.00000 0.03020 0.03131 -2.90555 D25 -0.68518 -0.00092 0.00000 0.02765 0.02860 -0.65658 D26 -2.99334 0.00112 0.00000 0.01547 0.01498 -2.97836 D27 -0.95532 0.00449 0.00000 0.03425 0.03436 -0.92096 D28 1.29637 0.00271 0.00000 0.03170 0.03165 1.32801 D29 0.97266 -0.00097 0.00000 -0.02198 -0.02200 0.95066 D30 -1.44687 -0.01344 0.00000 -0.08949 -0.08960 -1.53647 D31 3.13924 0.00184 0.00000 -0.01450 -0.01462 3.12462 D32 0.71971 -0.01063 0.00000 -0.08201 -0.08223 0.63749 D33 -1.00951 -0.00789 0.00000 -0.04771 -0.04786 -1.05737 D34 2.85415 -0.02036 0.00000 -0.11522 -0.11547 2.73868 D35 -0.93419 0.00452 0.00000 0.02203 0.02198 -0.91221 D36 -3.06378 0.00472 0.00000 0.01865 0.01846 -3.04533 D37 1.17371 0.00572 0.00000 0.02119 0.02095 1.19466 D38 -3.11158 -0.00171 0.00000 0.01553 0.01573 -3.09585 D39 1.04201 -0.00151 0.00000 0.01215 0.01221 1.05422 D40 -1.00369 -0.00051 0.00000 0.01469 0.01470 -0.98898 D41 1.32707 -0.00564 0.00000 0.02309 0.02343 1.35049 D42 -0.80253 -0.00543 0.00000 0.01971 0.01991 -0.78262 D43 -2.84822 -0.00443 0.00000 0.02225 0.02240 -2.82582 D44 1.04407 0.00314 0.00000 0.04767 0.04742 1.09148 D45 -1.06372 -0.00053 0.00000 0.03110 0.03081 -1.03291 D46 -3.09102 -0.00054 0.00000 0.04152 0.04093 -3.05009 D47 -1.01359 0.00340 0.00000 0.03110 0.03135 -0.98224 D48 -3.12138 -0.00027 0.00000 0.01453 0.01474 -3.10664 D49 1.13451 -0.00028 0.00000 0.02495 0.02486 1.15937 D50 -3.01283 -0.00070 0.00000 0.02565 0.02581 -2.98702 D51 1.16257 -0.00438 0.00000 0.00908 0.00920 1.17177 D52 -0.86473 -0.00439 0.00000 0.01950 0.01932 -0.84540 D53 0.12830 0.00058 0.00000 0.02485 0.02460 0.15291 D54 2.24693 0.00049 0.00000 0.02877 0.02870 2.27563 D55 -1.97403 0.00007 0.00000 0.02660 0.02657 -1.94746 D56 -2.05791 0.00052 0.00000 0.00878 0.00853 -2.04937 D57 0.06072 0.00044 0.00000 0.01270 0.01263 0.07335 D58 2.12295 0.00001 0.00000 0.01052 0.01050 2.13345 D59 2.15711 0.00079 0.00000 0.01327 0.01308 2.17019 D60 -2.00745 0.00070 0.00000 0.01719 0.01718 -1.99027 D61 0.05478 0.00028 0.00000 0.01501 0.01505 0.06983 D62 0.00263 0.00041 0.00000 0.00361 0.00364 0.00627 D63 -3.12541 0.00141 0.00000 0.00762 0.00773 -3.11769 D64 0.00646 -0.00070 0.00000 -0.00235 -0.00246 0.00400 D65 3.13437 0.00031 0.00000 -0.00069 -0.00083 3.13354 D66 -0.15083 -0.00160 0.00000 -0.01928 -0.01959 -0.17042 D67 -1.72166 -0.00381 0.00000 0.03509 0.03545 -1.68621 D68 2.20513 -0.00812 0.00000 -0.01656 -0.01656 2.18857 D69 1.79784 0.00385 0.00000 0.00075 0.00042 1.79826 D70 0.22701 0.00164 0.00000 0.05512 0.05547 0.28247 D71 -2.12939 -0.00267 0.00000 0.00347 0.00345 -2.12594 D72 -2.34164 0.00605 0.00000 -0.00069 -0.00110 -2.34274 D73 2.37071 0.00383 0.00000 0.05368 0.05394 2.42466 D74 0.01432 -0.00048 0.00000 0.00204 0.00193 0.01624 D75 -2.30091 0.00273 0.00000 -0.02067 -0.02043 -2.32134 D76 0.82608 0.00160 0.00000 -0.02494 -0.02476 0.80132 D77 -0.01062 0.00005 0.00000 -0.00344 -0.00341 -0.01402 D78 3.11638 -0.00108 0.00000 -0.00772 -0.00774 3.10864 D79 2.14356 0.00238 0.00000 -0.00197 -0.00198 2.14158 D80 -1.01264 0.00125 0.00000 -0.00625 -0.00631 -1.01895 D81 1.84547 0.00015 0.00000 -0.03158 -0.03198 1.81349 D82 -1.28038 -0.00095 0.00000 -0.03332 -0.03369 -1.31407 D83 -0.01319 0.00074 0.00000 0.00000 0.00013 -0.01306 D84 -3.13903 -0.00036 0.00000 -0.00174 -0.00159 -3.14063 D85 -2.36323 -0.00431 0.00000 -0.05239 -0.05230 -2.41553 D86 0.79411 -0.00542 0.00000 -0.05412 -0.05402 0.74009 Item Value Threshold Converged? Maximum Force 0.040379 0.000450 NO RMS Force 0.006897 0.000300 NO Maximum Displacement 0.184969 0.001800 NO RMS Displacement 0.047212 0.001200 NO Predicted change in Energy=-1.188114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910153 -0.696222 -0.596228 2 6 0 1.924509 -1.499439 0.033818 3 6 0 1.302443 1.131993 -0.078790 4 6 0 2.605666 0.688222 -0.588168 5 1 0 3.962250 -0.943166 -0.414944 6 1 0 3.453235 1.337474 -0.346547 7 6 0 1.381013 -0.978258 1.350673 8 1 0 0.482407 -1.524559 1.652659 9 1 0 2.173310 -1.223640 2.084002 10 6 0 1.134386 0.555749 1.347331 11 1 0 0.128062 0.786111 1.721230 12 1 0 1.851344 1.047304 2.019682 13 1 0 1.179162 2.220095 -0.102625 14 1 0 1.938318 -2.589826 -0.058165 15 8 0 -2.486145 0.425417 0.158010 16 6 0 -0.368914 0.587413 -0.853913 17 6 0 -0.785298 -0.800710 -0.875738 18 1 0 -0.156476 0.992459 -1.852367 19 1 0 -0.594656 -1.372295 -1.780336 20 6 0 -1.496352 1.329605 -0.166645 21 8 0 -1.569628 2.504271 0.099997 22 6 0 -2.101895 -0.896355 -0.258138 23 8 0 -2.834041 -1.833961 -0.055159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419017 0.000000 3 C 2.488944 2.706304 0.000000 4 C 1.417555 2.374175 1.467920 0.000000 5 H 1.095789 2.159447 3.390259 2.128792 0.000000 6 H 2.119716 3.244959 2.177114 1.094660 2.337754 7 C 2.491633 1.516946 2.550039 2.834791 3.127526 8 H 3.411391 2.168164 3.275308 3.798149 4.089292 9 H 2.829265 2.083560 3.314375 3.314007 3.086050 10 C 2.915167 2.563866 1.547294 2.434824 3.653652 11 H 3.912538 3.361298 2.176896 3.388425 4.717482 12 H 3.317220 3.230312 2.170726 2.738399 3.787519 13 H 3.427079 3.795931 1.095323 2.148790 4.224848 14 H 2.195384 1.094347 3.775804 3.387013 2.633454 15 O 5.563000 4.813976 3.861181 5.152901 6.616879 16 C 3.530778 3.225338 1.921149 2.988128 4.614579 17 C 3.707479 2.942545 2.954509 3.714600 4.771984 18 H 3.719374 3.754697 2.300758 3.052898 4.772498 19 H 3.760700 3.107010 3.572911 3.988616 4.776383 20 C 4.868860 4.443643 2.807137 4.173201 5.918063 21 O 5.549443 5.314421 3.188088 4.604855 6.538475 22 C 5.027423 4.081774 3.966847 4.978046 6.066352 23 O 5.880728 4.771124 5.089984 6.019628 6.863857 6 7 8 9 10 6 H 0.000000 7 C 3.540802 0.000000 8 H 4.584090 1.094136 0.000000 9 H 3.755673 1.107121 1.770808 0.000000 10 C 2.976134 1.553710 2.201360 2.188212 0.000000 11 H 3.954299 2.195495 2.338688 2.890284 1.097978 12 H 2.872159 2.184419 2.936525 2.294556 1.098960 13 H 2.451515 3.518847 4.193915 4.198687 2.207810 14 H 4.219221 2.211915 2.486240 2.551581 3.537848 15 O 6.030146 4.283417 3.853399 5.304653 3.813098 16 C 3.927955 3.220834 3.386455 4.286509 2.665781 17 C 4.776718 3.111484 2.919560 4.206220 3.235306 18 H 3.926391 4.062889 4.362197 5.082715 3.477802 19 H 5.077797 3.723137 3.601208 4.755716 4.060694 20 C 4.952861 3.988448 3.920664 5.005086 3.132372 21 O 5.175903 4.732704 4.780489 5.642976 3.558690 22 C 5.988095 3.837399 3.274814 4.885705 3.893540 23 O 7.047890 4.524961 3.743154 5.479239 4.840052 11 12 13 14 15 11 H 0.000000 12 H 1.768332 0.000000 13 H 2.547070 2.516238 0.000000 14 H 4.223770 4.189718 4.869665 0.000000 15 O 3.067219 4.760922 4.089410 5.358572 0.000000 16 C 2.630176 3.660409 2.372050 4.006417 2.352211 17 C 3.177494 4.330184 3.685385 3.359680 2.337712 18 H 3.590840 4.362008 2.520439 4.521072 3.128978 19 H 4.176362 5.126160 4.343547 3.296090 3.250643 20 C 2.549152 4.008340 2.820540 5.212549 1.379365 21 O 2.909058 4.184614 2.770859 6.187126 2.272664 22 C 3.423638 4.959272 4.527889 4.385334 1.438022 23 O 4.335249 5.878732 5.704684 4.831848 2.295922 16 17 18 19 20 16 C 0.000000 17 C 1.449392 0.000000 18 H 1.098226 2.136510 0.000000 19 H 2.179374 1.086900 2.406087 0.000000 20 C 1.514696 2.355133 2.179585 3.273731 0.000000 21 O 2.454792 3.534137 2.845047 4.417463 1.206776 22 C 2.357910 1.457397 3.145447 2.194396 2.308669 23 O 3.546535 2.436864 4.288118 2.864300 3.436566 21 22 23 21 O 0.000000 22 C 3.460611 0.000000 23 O 4.521401 1.206790 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933424 -0.557806 -0.750740 2 6 0 2.032894 -1.419151 -0.071960 3 6 0 1.244266 1.168534 -0.149628 4 6 0 2.544676 0.805170 -0.725553 5 1 0 4.006679 -0.738837 -0.623832 6 1 0 3.361702 1.506092 -0.526913 7 6 0 1.526285 -0.929880 1.271575 8 1 0 0.679831 -1.530090 1.618557 9 1 0 2.368727 -1.124286 1.963106 10 6 0 1.185374 0.585927 1.282580 11 1 0 0.187176 0.754378 1.707765 12 1 0 1.904005 1.122262 1.917895 13 1 0 1.052843 2.246878 -0.165903 14 1 0 2.109415 -2.506783 -0.165750 15 8 0 -2.476259 0.229487 0.280025 16 6 0 -0.427661 0.520040 -0.838780 17 6 0 -0.757934 -0.891219 -0.840813 18 1 0 -0.292056 0.935401 -1.846345 19 1 0 -0.578827 -1.451774 -1.754623 20 6 0 -1.562215 1.192492 -0.093863 21 8 0 -1.694289 2.360922 0.177495 22 6 0 -2.032763 -1.066841 -0.156728 23 8 0 -2.694150 -2.047514 0.082418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3232284 0.6509559 0.5188018 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.8740303053 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.69D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002702 -0.002154 -0.001924 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.576341052 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0098 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 -0.018055513 0.044222127 0.029167154 2 6 -0.004785810 -0.020019413 0.004415652 3 6 -0.033374089 0.003186413 -0.002626045 4 6 0.003409400 -0.034060893 0.028709440 5 1 -0.001698443 -0.012272624 -0.026438755 6 1 -0.003854100 0.009608455 -0.025542729 7 6 -0.007236654 0.001133470 0.000042523 8 1 0.003259623 -0.000292687 0.000333876 9 1 -0.003039544 0.000377597 -0.000631996 10 6 0.000859154 -0.003930854 0.001805767 11 1 0.002918270 -0.000046233 0.000251439 12 1 -0.001937901 -0.000168890 -0.001637502 13 1 -0.000629859 -0.003278757 0.000947235 14 1 0.000960611 0.003112485 -0.000874797 15 8 0.004751480 -0.001365149 0.000663701 16 6 0.034548326 0.012871023 -0.015414267 17 6 0.017016581 0.007240429 -0.015037582 18 1 -0.002660960 0.002094486 0.003304788 19 1 0.001188783 -0.006823571 0.007433474 20 6 0.003485700 0.003790773 0.004599279 21 8 -0.001080617 -0.006598304 -0.001259933 22 6 0.004733562 -0.005692202 0.011971932 23 8 0.001222000 0.006912319 -0.004182653 ------------------------------------------------------------------- Cartesian Forces: Max 0.044222127 RMS 0.012695434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034797791 RMS 0.005948573 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03304 -0.00042 0.00090 0.00582 0.00649 Eigenvalues --- 0.00869 0.01013 0.01189 0.01568 0.02065 Eigenvalues --- 0.02181 0.02352 0.02542 0.02611 0.03152 Eigenvalues --- 0.03168 0.03280 0.03713 0.03937 0.04058 Eigenvalues --- 0.04250 0.04347 0.04731 0.04848 0.05109 Eigenvalues --- 0.05343 0.05940 0.06729 0.06907 0.07244 Eigenvalues --- 0.07478 0.07666 0.09665 0.10156 0.11254 Eigenvalues --- 0.13625 0.14269 0.16382 0.17670 0.18481 Eigenvalues --- 0.20058 0.20200 0.21455 0.22013 0.24196 Eigenvalues --- 0.24323 0.25078 0.25516 0.27651 0.27890 Eigenvalues --- 0.28434 0.28957 0.29032 0.29291 0.29446 Eigenvalues --- 0.29499 0.29559 0.29579 0.29786 0.29964 Eigenvalues --- 0.31457 0.75126 0.75934 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D67 A14 1 0.65689 0.61695 0.11341 0.10080 -0.09870 D30 A8 D73 A33 D1 1 -0.09825 -0.09536 0.08204 -0.08193 0.08023 RFO step: Lambda0=2.202503691D-02 Lambda=-5.39371759D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.04413402 RMS(Int)= 0.00359829 Iteration 2 RMS(Cart)= 0.00492768 RMS(Int)= 0.00067538 Iteration 3 RMS(Cart)= 0.00000937 RMS(Int)= 0.00067534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68155 -0.00285 0.00000 -0.01882 -0.01853 2.66302 R2 2.67879 -0.01921 0.00000 -0.03288 -0.03212 2.64667 R3 2.07074 -0.00324 0.00000 -0.00713 -0.00713 2.06361 R4 2.86661 0.00280 0.00000 -0.00117 -0.00158 2.86503 R5 2.06802 -0.00301 0.00000 -0.00391 -0.00391 2.06411 R6 5.56060 -0.02304 0.00000 0.02401 0.02399 5.58460 R7 2.77397 -0.00499 0.00000 -0.04005 -0.03968 2.73428 R8 2.92396 0.00471 0.00000 -0.01182 -0.01166 2.91230 R9 2.06986 -0.00321 0.00000 -0.00579 -0.00579 2.06407 R10 3.63045 -0.03480 0.00000 0.23614 0.23594 3.86639 R11 2.06861 -0.00292 0.00000 -0.00497 -0.00497 2.06364 R12 2.06762 -0.00243 0.00000 -0.00277 -0.00277 2.06484 R13 2.09216 -0.00268 0.00000 -0.00456 -0.00456 2.08759 R14 2.93609 0.00412 0.00000 0.00277 0.00240 2.93848 R15 2.07488 -0.00260 0.00000 -0.00459 -0.00459 2.07029 R16 2.07673 -0.00234 0.00000 -0.00050 -0.00050 2.07623 R17 2.60662 -0.00368 0.00000 0.00060 0.00058 2.60720 R18 2.71747 -0.00298 0.00000 -0.01103 -0.01133 2.70614 R19 2.73895 -0.00050 0.00000 -0.02872 -0.02892 2.71003 R20 2.07535 -0.00275 0.00000 -0.01005 -0.01005 2.06530 R21 2.86236 -0.00343 0.00000 -0.01757 -0.01729 2.84507 R22 2.05394 -0.00239 0.00000 -0.00365 -0.00365 2.05030 R23 2.75408 -0.00277 0.00000 -0.00180 -0.00197 2.75211 R24 2.28048 -0.00663 0.00000 -0.00111 -0.00111 2.27937 R25 2.28050 -0.00682 0.00000 -0.00098 -0.00098 2.27952 A1 1.98351 0.00712 0.00000 0.02890 0.02754 2.01105 A2 2.05543 0.00129 0.00000 0.02183 0.01870 2.07413 A3 2.01018 0.00072 0.00000 0.03030 0.02702 2.03721 A4 2.02620 -0.00195 0.00000 0.01928 0.01888 2.04507 A5 2.11520 0.00426 0.00000 -0.00226 -0.00322 2.11198 A6 1.94766 -0.01648 0.00000 -0.04497 -0.04502 1.90264 A7 2.00404 0.00148 0.00000 0.00816 0.00813 2.01217 A8 1.42711 0.00808 0.00000 0.01624 0.01716 1.44427 A9 1.79490 0.00284 0.00000 -0.00720 -0.00805 1.78685 A10 1.87934 -0.00198 0.00000 0.04273 0.04157 1.92091 A11 1.97435 0.00484 0.00000 0.02964 0.02706 2.00142 A12 2.14917 -0.01177 0.00000 -0.06482 -0.06457 2.08461 A13 1.95821 0.00076 0.00000 0.02385 0.02227 1.98048 A14 1.74347 0.01127 0.00000 -0.01632 -0.01557 1.72790 A15 1.74660 -0.00220 0.00000 -0.01862 -0.01842 1.72818 A16 2.08050 0.00379 0.00000 0.00357 0.00335 2.08385 A17 1.99786 0.00046 0.00000 0.02908 0.02691 2.02476 A18 2.01696 0.00323 0.00000 0.02549 0.02338 2.04034 A19 1.94154 0.00067 0.00000 0.00609 0.00662 1.94816 A20 1.81569 0.00094 0.00000 -0.00411 -0.00410 1.81159 A21 1.97602 -0.00224 0.00000 0.00025 -0.00071 1.97531 A22 1.86948 -0.00125 0.00000 -0.00507 -0.00518 1.86430 A23 1.94249 0.00115 0.00000 0.00583 0.00595 1.94844 A24 1.91118 0.00076 0.00000 -0.00432 -0.00395 1.90723 A25 1.93097 0.00109 0.00000 0.00869 0.00833 1.93930 A26 1.91269 -0.00023 0.00000 0.00744 0.00720 1.91990 A27 1.90335 -0.00052 0.00000 -0.01676 -0.01640 1.88695 A28 1.93039 -0.00055 0.00000 0.00456 0.00469 1.93508 A29 1.91425 0.00050 0.00000 -0.00432 -0.00436 1.90990 A30 1.87104 -0.00033 0.00000 -0.00026 -0.00027 1.87077 A31 1.92055 0.00143 0.00000 -0.00761 -0.00778 1.91277 A32 2.12644 0.00011 0.00000 -0.03089 -0.03122 2.09522 A33 1.66492 0.00303 0.00000 -0.03431 -0.03329 1.63163 A34 1.90243 -0.00590 0.00000 -0.01960 -0.01969 1.88274 A35 1.97698 0.00084 0.00000 0.04444 0.04311 2.02009 A36 1.83618 0.00135 0.00000 0.00997 0.00923 1.84541 A37 1.95603 0.00038 0.00000 0.03211 0.03059 1.98662 A38 1.52899 0.00318 0.00000 0.02820 0.02788 1.55687 A39 1.54165 0.00008 0.00000 -0.01133 -0.01190 1.52975 A40 2.32590 -0.00594 0.00000 -0.05950 -0.05965 2.26625 A41 2.05533 0.00339 0.00000 0.02970 0.02914 2.08447 A42 1.89231 -0.00176 0.00000 -0.00501 -0.00435 1.88796 A43 2.06762 0.00155 0.00000 0.01772 0.01609 2.08370 A44 1.89622 -0.00126 0.00000 -0.00149 -0.00108 1.89514 A45 2.14420 -0.00104 0.00000 -0.00476 -0.00500 2.13920 A46 2.24261 0.00228 0.00000 0.00605 0.00582 2.24843 A47 1.87937 0.00025 0.00000 0.00407 0.00380 1.88317 A48 2.09826 -0.00202 0.00000 -0.00197 -0.00184 2.09643 A49 2.30547 0.00178 0.00000 -0.00215 -0.00202 2.30345 D1 -0.76432 0.00361 0.00000 0.05236 0.05265 -0.71167 D2 2.94532 -0.00386 0.00000 0.00216 0.00265 2.94797 D3 0.82882 0.00417 0.00000 0.05703 0.05717 0.88599 D4 1.66266 0.01579 0.00000 0.16963 0.16997 1.83264 D5 -0.91088 0.00833 0.00000 0.11943 0.11997 -0.79091 D6 -3.02738 0.01635 0.00000 0.17430 0.17449 -2.85289 D7 -0.10350 -0.00187 0.00000 0.00392 0.00406 -0.09944 D8 2.39043 0.01056 0.00000 0.10167 0.10222 2.49265 D9 -2.54966 -0.01388 0.00000 -0.10658 -0.10713 -2.65679 D10 -0.05573 -0.00144 0.00000 -0.00883 -0.00897 -0.06470 D11 2.91829 -0.00660 0.00000 -0.04235 -0.04212 2.87617 D12 -1.35782 -0.00724 0.00000 -0.04773 -0.04740 -1.40522 D13 0.71550 -0.00690 0.00000 -0.05538 -0.05507 0.66043 D14 -0.75508 0.00140 0.00000 0.00090 0.00104 -0.75404 D15 1.25200 0.00076 0.00000 -0.00448 -0.00424 1.24776 D16 -2.95786 0.00109 0.00000 -0.01214 -0.01191 -2.96978 D17 0.99720 0.00802 0.00000 -0.00036 -0.00056 0.99664 D18 3.00427 0.00738 0.00000 -0.00573 -0.00584 2.99844 D19 -1.20559 0.00771 0.00000 -0.01339 -0.01351 -1.21910 D20 -0.68475 -0.00237 0.00000 -0.03979 -0.03903 -0.72378 D21 1.37264 0.00084 0.00000 -0.01087 -0.01076 1.36188 D22 -2.66157 -0.00094 0.00000 -0.03970 -0.03866 -2.70023 D23 1.32024 -0.00189 0.00000 -0.01413 -0.01416 1.30608 D24 -2.90555 0.00133 0.00000 0.01479 0.01411 -2.89145 D25 -0.65658 -0.00045 0.00000 -0.01404 -0.01379 -0.67037 D26 -2.97836 0.00096 0.00000 -0.00232 -0.00226 -2.98061 D27 -0.92096 0.00418 0.00000 0.02660 0.02601 -0.89495 D28 1.32801 0.00240 0.00000 -0.00223 -0.00189 1.32612 D29 0.95066 -0.00169 0.00000 -0.05459 -0.05545 0.89521 D30 -1.53647 -0.01328 0.00000 -0.15452 -0.15563 -1.69211 D31 3.12462 0.00112 0.00000 0.02773 0.02861 -3.12996 D32 0.63749 -0.01047 0.00000 -0.07221 -0.07157 0.56591 D33 -1.05737 -0.00760 0.00000 -0.02692 -0.02683 -1.08420 D34 2.73868 -0.01918 0.00000 -0.12685 -0.12701 2.61167 D35 -0.91221 0.00396 0.00000 0.05430 0.05491 -0.85730 D36 -3.04533 0.00409 0.00000 0.03788 0.03846 -3.00687 D37 1.19466 0.00493 0.00000 0.04361 0.04416 1.23882 D38 -3.09585 -0.00129 0.00000 -0.03049 -0.03073 -3.12659 D39 1.05422 -0.00116 0.00000 -0.04691 -0.04719 1.00703 D40 -0.98898 -0.00032 0.00000 -0.04118 -0.04148 -1.03047 D41 1.35049 -0.00435 0.00000 -0.00894 -0.00890 1.34159 D42 -0.78262 -0.00422 0.00000 -0.02536 -0.02536 -0.80798 D43 -2.82582 -0.00339 0.00000 -0.01964 -0.01965 -2.84547 D44 1.09148 0.00337 0.00000 -0.00541 -0.00563 1.08586 D45 -1.03291 -0.00014 0.00000 -0.01982 -0.02000 -1.05291 D46 -3.05009 -0.00026 0.00000 -0.03493 -0.03463 -3.08472 D47 -0.98224 0.00308 0.00000 -0.01183 -0.01269 -0.99493 D48 -3.10664 -0.00044 0.00000 -0.02624 -0.02706 -3.13369 D49 1.15937 -0.00056 0.00000 -0.04135 -0.04169 1.11768 D50 -2.98702 -0.00024 0.00000 -0.02729 -0.02705 -3.01407 D51 1.17177 -0.00375 0.00000 -0.04170 -0.04142 1.13035 D52 -0.84540 -0.00387 0.00000 -0.05681 -0.05605 -0.90145 D53 0.15291 0.00042 0.00000 -0.01446 -0.01398 0.13893 D54 2.27563 0.00049 0.00000 0.00387 0.00413 2.27975 D55 -1.94746 0.00005 0.00000 0.00365 0.00394 -1.94352 D56 -2.04937 0.00037 0.00000 -0.02763 -0.02729 -2.07667 D57 0.07335 0.00044 0.00000 -0.00930 -0.00919 0.06416 D58 2.13345 0.00001 0.00000 -0.00952 -0.00938 2.12407 D59 2.17019 0.00073 0.00000 -0.02220 -0.02201 2.14818 D60 -1.99027 0.00080 0.00000 -0.00387 -0.00391 -1.99418 D61 0.06983 0.00036 0.00000 -0.00409 -0.00409 0.06573 D62 0.00627 0.00028 0.00000 -0.01274 -0.01254 -0.00627 D63 -3.11769 0.00128 0.00000 -0.00151 -0.00139 -3.11907 D64 0.00400 -0.00053 0.00000 0.01552 0.01546 0.01946 D65 3.13354 0.00037 0.00000 0.01181 0.01163 -3.13801 D66 -0.17042 -0.00172 0.00000 0.01720 0.01754 -0.15288 D67 -1.68621 -0.00325 0.00000 0.01721 0.01754 -1.66867 D68 2.18857 -0.00731 0.00000 -0.03686 -0.03663 2.15193 D69 1.79826 0.00328 0.00000 -0.01479 -0.01541 1.78285 D70 0.28247 0.00174 0.00000 -0.01478 -0.01541 0.26707 D71 -2.12594 -0.00231 0.00000 -0.06885 -0.06958 -2.19552 D72 -2.34274 0.00518 0.00000 0.05861 0.05890 -2.28384 D73 2.42466 0.00364 0.00000 0.05861 0.05891 2.48356 D74 0.01624 -0.00041 0.00000 0.00454 0.00473 0.02098 D75 -2.32134 0.00298 0.00000 0.04992 0.05001 -2.27134 D76 0.80132 0.00186 0.00000 0.03771 0.03779 0.83911 D77 -0.01402 0.00008 0.00000 0.00487 0.00464 -0.00938 D78 3.10864 -0.00104 0.00000 -0.00734 -0.00757 3.10107 D79 2.14158 0.00224 0.00000 0.08535 0.08563 2.22721 D80 -1.01895 0.00112 0.00000 0.07314 0.07342 -0.94553 D81 1.81349 -0.00002 0.00000 -0.01034 -0.01030 1.80319 D82 -1.31407 -0.00103 0.00000 -0.00602 -0.00586 -1.31993 D83 -0.01306 0.00060 0.00000 -0.01206 -0.01222 -0.02528 D84 -3.14063 -0.00041 0.00000 -0.00775 -0.00777 3.13479 D85 -2.41553 -0.00437 0.00000 -0.07227 -0.07269 -2.48822 D86 0.74009 -0.00537 0.00000 -0.06796 -0.06824 0.67185 Item Value Threshold Converged? Maximum Force 0.034798 0.000450 NO RMS Force 0.005949 0.000300 NO Maximum Displacement 0.249955 0.001800 NO RMS Displacement 0.045573 0.001200 NO Predicted change in Energy=-1.425135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871060 -0.697163 -0.581874 2 6 0 1.912329 -1.493407 0.075928 3 6 0 1.362759 1.162763 -0.024885 4 6 0 2.611343 0.679078 -0.573215 5 1 0 3.919908 -0.999188 -0.547214 6 1 0 3.481909 1.330067 -0.468997 7 6 0 1.354581 -0.966873 1.383698 8 1 0 0.447438 -1.500037 1.678236 9 1 0 2.132043 -1.225309 2.124737 10 6 0 1.139330 0.573134 1.381345 11 1 0 0.135610 0.827505 1.739209 12 1 0 1.857398 1.043573 2.067054 13 1 0 1.235659 2.246767 -0.067364 14 1 0 1.920245 -2.581104 -0.023705 15 8 0 -2.478214 0.379217 0.173185 16 6 0 -0.402176 0.598707 -0.892630 17 6 0 -0.776972 -0.785187 -0.923838 18 1 0 -0.146699 1.043185 -1.857834 19 1 0 -0.556237 -1.377557 -1.805617 20 6 0 -1.518321 1.307834 -0.172885 21 8 0 -1.610061 2.475180 0.116567 22 6 0 -2.076663 -0.918371 -0.280384 23 8 0 -2.783415 -1.875132 -0.079881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409210 0.000000 3 C 2.458563 2.714300 0.000000 4 C 1.400560 2.372698 1.446920 0.000000 5 H 1.092018 2.159382 3.389081 2.128285 0.000000 6 H 2.120269 3.276053 2.171640 1.092032 2.371368 7 C 2.497183 1.516108 2.553335 2.849230 3.210976 8 H 3.409787 2.171023 3.290735 3.807894 4.154700 9 H 2.854966 2.077924 3.303871 3.336969 3.222874 10 C 2.909772 2.563636 1.541125 2.449153 3.731374 11 H 3.898041 3.363014 2.174930 3.390957 4.783874 12 H 3.327837 3.225503 2.152925 2.769894 3.906562 13 H 3.406755 3.803592 1.092257 2.146169 4.239301 14 H 2.182850 1.092280 3.785146 3.377627 2.602916 15 O 5.508489 4.774207 3.925080 5.152730 6.584448 16 C 3.534108 3.266799 2.046005 3.031465 4.620930 17 C 3.665082 2.955241 3.030028 3.707787 4.716813 18 H 3.709953 3.796489 2.377491 3.064248 4.735642 19 H 3.702276 3.106035 3.647846 3.972673 4.665042 20 C 4.842928 4.436014 2.888525 4.196394 5.919190 21 O 5.534621 5.306464 3.252708 4.639185 6.564480 22 C 4.961834 4.045947 4.028154 4.961350 6.003049 23 O 5.797645 4.713810 5.140291 5.989222 6.776446 6 7 8 9 10 6 H 0.000000 7 C 3.637847 0.000000 8 H 4.672056 1.092669 0.000000 9 H 3.883239 1.104706 1.764294 0.000000 10 C 3.079673 1.554979 2.205651 2.184607 0.000000 11 H 4.040602 2.198197 2.349128 2.889364 1.095548 12 H 3.025338 2.182131 2.934130 2.286173 1.098695 13 H 2.459123 3.528060 4.207963 4.202871 2.215645 14 H 4.234895 2.215062 2.496892 2.549282 3.540228 15 O 6.069562 4.238823 3.788960 5.257141 3.818885 16 C 3.974981 3.273974 3.425772 4.342096 2.747336 17 C 4.776949 3.146625 2.963271 4.236730 3.291066 18 H 3.895891 4.098989 4.395994 5.118555 3.516689 19 H 5.042262 3.740537 3.627616 4.764212 4.103276 20 C 5.009040 3.981308 3.895509 5.002103 3.165206 21 O 5.251888 4.716190 4.740723 5.632913 3.574436 22 C 5.999065 3.813785 3.247401 4.857162 3.915169 23 O 7.048333 4.482188 3.697307 5.426263 4.849445 11 12 13 14 15 11 H 0.000000 12 H 1.765990 0.000000 13 H 2.547179 2.527840 0.000000 14 H 4.232187 4.184914 4.876362 0.000000 15 O 3.079849 4.777619 4.163948 5.305536 0.000000 16 C 2.695948 3.750108 2.465699 4.032353 2.343944 17 C 3.244287 4.385168 3.738579 3.363115 2.335277 18 H 3.614545 4.406944 2.562285 4.557605 3.162571 19 H 4.231636 5.165761 4.400925 3.279741 3.270460 20 C 2.573384 4.059882 2.911553 5.193249 1.379670 21 O 2.897441 4.228140 2.860792 6.168367 2.269351 22 C 3.467130 4.983626 4.586388 4.336570 1.432028 23 O 4.374247 5.887725 5.757010 4.756676 2.288947 16 17 18 19 20 16 C 0.000000 17 C 1.434087 0.000000 18 H 1.092909 2.147682 0.000000 19 H 2.182407 1.084971 2.455696 0.000000 20 C 1.505548 2.343985 2.188708 3.286753 0.000000 21 O 2.449207 3.522282 2.844345 4.432710 1.206190 22 C 2.340999 1.456355 3.171879 2.202018 2.297671 23 O 3.528560 2.434350 4.316244 2.861130 3.426424 21 22 23 21 O 0.000000 22 C 3.448402 0.000000 23 O 4.510051 1.206271 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884821 -0.587364 -0.752417 2 6 0 2.009233 -1.425438 -0.033495 3 6 0 1.314723 1.196961 -0.123524 4 6 0 2.553445 0.773370 -0.739734 5 1 0 3.948454 -0.833551 -0.776476 6 1 0 3.392840 1.470247 -0.691649 7 6 0 1.500799 -0.914376 1.300257 8 1 0 0.641717 -1.491081 1.651419 9 1 0 2.332356 -1.123418 1.996811 10 6 0 1.204435 0.612099 1.298038 11 1 0 0.210981 0.817433 1.711696 12 1 0 1.934947 1.127153 1.936945 13 1 0 1.128096 2.272267 -0.167261 14 1 0 2.069033 -2.512263 -0.124652 15 8 0 -2.461459 0.215266 0.304240 16 6 0 -0.464984 0.531487 -0.882421 17 6 0 -0.767065 -0.870422 -0.880594 18 1 0 -0.289587 0.977994 -1.864418 19 1 0 -0.566521 -1.460168 -1.768932 20 6 0 -1.573729 1.189050 -0.104623 21 8 0 -1.710357 2.353123 0.180266 22 6 0 -2.018544 -1.064436 -0.161478 23 8 0 -2.660824 -2.054663 0.087553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3065399 0.6518275 0.5214683 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.9568315505 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.63D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002626 -0.000723 0.001067 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.591012584 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0097 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 -0.010300746 0.019798451 0.029277841 2 6 -0.001482415 -0.016123239 0.002717450 3 6 -0.020602748 0.004122969 -0.001626423 4 6 -0.000028577 -0.011738214 0.027638595 5 1 -0.003732991 -0.011084389 -0.025340302 6 1 -0.004845694 0.008342105 -0.025263240 7 6 -0.006533370 0.001738703 -0.002249133 8 1 0.001595581 -0.000546104 0.000200145 9 1 -0.002584149 0.000026745 -0.000086595 10 6 -0.002638454 -0.004368854 -0.001167660 11 1 0.001709630 0.000077623 0.000977080 12 1 -0.001774223 0.000210609 -0.001499662 13 1 -0.000827213 -0.001895613 0.001331608 14 1 0.001931687 0.001959163 0.000101951 15 8 0.004036655 -0.001726207 0.000600452 16 6 0.022277975 0.003296987 -0.015677033 17 6 0.014716047 0.013470578 -0.014806229 18 1 0.000916451 0.002471555 0.003735431 19 1 0.002082677 -0.006549781 0.006739600 20 6 0.003376152 0.004062420 0.006924889 21 8 -0.000901396 -0.004710272 -0.002121357 22 6 0.002825045 -0.006246112 0.013893117 23 8 0.000784075 0.005410879 -0.004300526 ------------------------------------------------------------------- Cartesian Forces: Max 0.029277841 RMS 0.009695877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026812538 RMS 0.004935884 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03861 -0.00497 0.00096 0.00591 0.00646 Eigenvalues --- 0.00966 0.01013 0.01191 0.01588 0.02041 Eigenvalues --- 0.02101 0.02324 0.02537 0.02600 0.03130 Eigenvalues --- 0.03155 0.03266 0.03741 0.03946 0.04053 Eigenvalues --- 0.04226 0.04336 0.04717 0.04780 0.05041 Eigenvalues --- 0.05270 0.05882 0.06642 0.06902 0.07242 Eigenvalues --- 0.07341 0.07649 0.09644 0.10154 0.11231 Eigenvalues --- 0.13593 0.14217 0.16465 0.17613 0.18621 Eigenvalues --- 0.20070 0.20194 0.21419 0.22003 0.24138 Eigenvalues --- 0.24319 0.25072 0.25509 0.27657 0.27888 Eigenvalues --- 0.28434 0.28954 0.29031 0.29291 0.29452 Eigenvalues --- 0.29500 0.29559 0.29581 0.29786 0.29962 Eigenvalues --- 0.31515 0.75126 0.75928 Eigenvectors required to have negative eigenvalues: R10 R6 R2 D4 D30 1 -0.64561 -0.57317 -0.13137 -0.13100 0.13015 A14 D79 D80 A33 D73 1 0.10648 -0.10185 -0.09664 0.09650 -0.09125 RFO step: Lambda0=6.806253480D-03 Lambda=-5.17528897D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.06190328 RMS(Int)= 0.00289103 Iteration 2 RMS(Cart)= 0.00318342 RMS(Int)= 0.00084577 Iteration 3 RMS(Cart)= 0.00000642 RMS(Int)= 0.00084575 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66302 -0.00466 0.00000 -0.03272 -0.03272 2.63030 R2 2.64667 -0.00014 0.00000 0.05083 0.05163 2.69830 R3 2.06361 -0.00132 0.00000 -0.00402 -0.00402 2.05960 R4 2.86503 0.00231 0.00000 0.00637 0.00591 2.87094 R5 2.06411 -0.00194 0.00000 -0.00223 -0.00223 2.06188 R6 5.58460 -0.01836 0.00000 -0.14468 -0.14450 5.44009 R7 2.73428 -0.00572 0.00000 -0.05479 -0.05414 2.68015 R8 2.91230 0.00315 0.00000 -0.00515 -0.00525 2.90705 R9 2.06407 -0.00184 0.00000 -0.00293 -0.00293 2.06114 R10 3.86639 -0.02681 0.00000 0.11672 0.11646 3.98285 R11 2.06364 -0.00130 0.00000 -0.00364 -0.00364 2.06001 R12 2.06484 -0.00100 0.00000 0.00106 0.00106 2.06590 R13 2.08759 -0.00188 0.00000 -0.00537 -0.00537 2.08222 R14 2.93848 0.00486 0.00000 0.00470 0.00391 2.94239 R15 2.07029 -0.00123 0.00000 -0.00153 -0.00153 2.06876 R16 2.07623 -0.00201 0.00000 -0.00265 -0.00265 2.07359 R17 2.60720 -0.00266 0.00000 0.00525 0.00549 2.61269 R18 2.70614 -0.00292 0.00000 -0.01768 -0.01812 2.68802 R19 2.71003 -0.00408 0.00000 -0.05375 -0.05361 2.65642 R20 2.06530 -0.00208 0.00000 -0.00988 -0.00988 2.05542 R21 2.84507 -0.00117 0.00000 -0.01159 -0.01099 2.83409 R22 2.05030 -0.00148 0.00000 -0.00217 -0.00217 2.04813 R23 2.75211 0.00036 0.00000 0.01691 0.01638 2.76849 R24 2.27937 -0.00500 0.00000 -0.00401 -0.00401 2.27536 R25 2.27952 -0.00547 0.00000 -0.00396 -0.00396 2.27556 A1 2.01105 0.00481 0.00000 0.02309 0.02118 2.03223 A2 2.07413 0.00098 0.00000 0.02578 0.02401 2.09814 A3 2.03721 0.00080 0.00000 0.01151 0.00909 2.04630 A4 2.04507 -0.00014 0.00000 0.02125 0.02133 2.06640 A5 2.11198 0.00209 0.00000 -0.00561 -0.00622 2.10576 A6 1.90264 -0.01320 0.00000 -0.05991 -0.06103 1.84160 A7 2.01217 0.00146 0.00000 0.00254 0.00219 2.01436 A8 1.44427 0.00449 0.00000 0.03376 0.03530 1.47956 A9 1.78685 0.00293 0.00000 0.00033 -0.00040 1.78645 A10 1.92091 0.00060 0.00000 0.05428 0.05361 1.97451 A11 2.00142 0.00308 0.00000 0.02785 0.02406 2.02548 A12 2.08461 -0.00986 0.00000 -0.09127 -0.09148 1.99313 A13 1.98048 0.00104 0.00000 0.01475 0.01270 1.99318 A14 1.72790 0.00660 0.00000 -0.00367 -0.00246 1.72544 A15 1.72818 -0.00153 0.00000 -0.01555 -0.01530 1.71287 A16 2.08385 0.00090 0.00000 -0.01391 -0.01436 2.06950 A17 2.02476 0.00128 0.00000 0.01616 0.01475 2.03951 A18 2.04034 0.00326 0.00000 0.04239 0.04084 2.08118 A19 1.94816 0.00000 0.00000 -0.00155 -0.00080 1.94736 A20 1.81159 0.00066 0.00000 0.00485 0.00469 1.81628 A21 1.97531 -0.00067 0.00000 -0.00040 -0.00135 1.97396 A22 1.86430 -0.00086 0.00000 -0.00593 -0.00605 1.85825 A23 1.94844 0.00040 0.00000 0.00460 0.00466 1.95310 A24 1.90723 0.00049 0.00000 -0.00206 -0.00160 1.90564 A25 1.93930 0.00138 0.00000 0.01155 0.01094 1.95025 A26 1.91990 -0.00004 0.00000 0.00845 0.00809 1.92799 A27 1.88695 -0.00084 0.00000 -0.01782 -0.01719 1.86975 A28 1.93508 -0.00073 0.00000 0.00251 0.00283 1.93791 A29 1.90990 0.00051 0.00000 -0.00173 -0.00182 1.90808 A30 1.87077 -0.00035 0.00000 -0.00414 -0.00420 1.86657 A31 1.91277 0.00064 0.00000 -0.00751 -0.00758 1.90518 A32 2.09522 0.00095 0.00000 -0.03188 -0.03259 2.06263 A33 1.63163 0.00153 0.00000 -0.03377 -0.03253 1.59909 A34 1.88274 -0.00679 0.00000 -0.04203 -0.04150 1.84124 A35 2.02009 0.00141 0.00000 0.05208 0.05059 2.07069 A36 1.84541 0.00152 0.00000 0.01764 0.01583 1.86124 A37 1.98662 0.00076 0.00000 0.03022 0.02750 2.01411 A38 1.55687 0.00363 0.00000 0.05156 0.05155 1.60841 A39 1.52975 -0.00021 0.00000 0.00066 -0.00071 1.52904 A40 2.26625 -0.00679 0.00000 -0.09119 -0.09217 2.17407 A41 2.08447 0.00305 0.00000 0.03481 0.03378 2.11825 A42 1.88796 -0.00128 0.00000 -0.00651 -0.00476 1.88319 A43 2.08370 0.00146 0.00000 0.00985 0.00754 2.09124 A44 1.89514 -0.00103 0.00000 -0.00621 -0.00530 1.88984 A45 2.13920 -0.00035 0.00000 -0.00164 -0.00212 2.13708 A46 2.24843 0.00136 0.00000 0.00764 0.00717 2.25560 A47 1.88317 0.00016 0.00000 0.00265 0.00186 1.88503 A48 2.09643 -0.00093 0.00000 0.00466 0.00505 2.10148 A49 2.30345 0.00079 0.00000 -0.00726 -0.00686 2.29659 D1 -0.71167 0.00478 0.00000 0.04330 0.04310 -0.66857 D2 2.94797 -0.00281 0.00000 0.00402 0.00406 2.95203 D3 0.88599 0.00313 0.00000 0.05943 0.05885 0.94485 D4 1.83264 0.01606 0.00000 0.14743 0.14799 1.98063 D5 -0.79091 0.00847 0.00000 0.10814 0.10895 -0.68196 D6 -2.85289 0.01440 0.00000 0.16356 0.16374 -2.68914 D7 -0.09944 -0.00104 0.00000 0.01631 0.01674 -0.08269 D8 2.49265 0.01012 0.00000 0.11326 0.11356 2.60622 D9 -2.65679 -0.01210 0.00000 -0.09047 -0.09007 -2.74686 D10 -0.06470 -0.00093 0.00000 0.00648 0.00675 -0.05796 D11 2.87617 -0.00600 0.00000 -0.03646 -0.03632 2.83985 D12 -1.40522 -0.00664 0.00000 -0.04142 -0.04118 -1.44639 D13 0.66043 -0.00598 0.00000 -0.04110 -0.04088 0.61955 D14 -0.75404 0.00138 0.00000 -0.00225 -0.00217 -0.75621 D15 1.24776 0.00073 0.00000 -0.00720 -0.00703 1.24073 D16 -2.96978 0.00139 0.00000 -0.00688 -0.00673 -2.97651 D17 0.99664 0.00661 0.00000 0.01344 0.01363 1.01027 D18 2.99844 0.00597 0.00000 0.00848 0.00877 3.00721 D19 -1.21910 0.00663 0.00000 0.00881 0.00906 -1.21003 D20 -0.72378 -0.00264 0.00000 -0.05305 -0.05233 -0.77611 D21 1.36188 0.00023 0.00000 -0.02105 -0.02062 1.34127 D22 -2.70023 -0.00186 0.00000 -0.05949 -0.05755 -2.75778 D23 1.30608 -0.00171 0.00000 -0.02141 -0.02186 1.28422 D24 -2.89145 0.00115 0.00000 0.01059 0.00986 -2.88159 D25 -0.67037 -0.00094 0.00000 -0.02786 -0.02708 -0.69745 D26 -2.98061 0.00049 0.00000 -0.01263 -0.01286 -2.99348 D27 -0.89495 0.00336 0.00000 0.01937 0.01885 -0.87610 D28 1.32612 0.00127 0.00000 -0.01908 -0.01809 1.30804 D29 0.89521 -0.00356 0.00000 -0.06805 -0.06853 0.82668 D30 -1.69211 -0.01421 0.00000 -0.15761 -0.15917 -1.85127 D31 -3.12996 0.00105 0.00000 0.02464 0.02670 -3.10326 D32 0.56591 -0.00960 0.00000 -0.06492 -0.06395 0.50196 D33 -1.08420 -0.00637 0.00000 -0.04657 -0.04495 -1.12915 D34 2.61167 -0.01702 0.00000 -0.13613 -0.13559 2.47608 D35 -0.85730 0.00392 0.00000 0.05750 0.05840 -0.79890 D36 -3.00687 0.00393 0.00000 0.04046 0.04126 -2.96561 D37 1.23882 0.00485 0.00000 0.05098 0.05172 1.29054 D38 -3.12659 -0.00172 0.00000 -0.04070 -0.04057 3.11603 D39 1.00703 -0.00172 0.00000 -0.05773 -0.05770 0.94933 D40 -1.03047 -0.00080 0.00000 -0.04721 -0.04725 -1.07771 D41 1.34159 -0.00350 0.00000 -0.02545 -0.02554 1.31605 D42 -0.80798 -0.00350 0.00000 -0.04248 -0.04268 -0.85065 D43 -2.84547 -0.00258 0.00000 -0.03196 -0.03222 -2.87769 D44 1.08586 0.00353 0.00000 0.01630 0.01577 1.10163 D45 -1.05291 0.00027 0.00000 -0.00955 -0.00964 -1.06255 D46 -3.08472 0.00040 0.00000 -0.01927 -0.01891 -3.10363 D47 -0.99493 0.00283 0.00000 -0.00354 -0.00470 -0.99963 D48 -3.13369 -0.00043 0.00000 -0.02940 -0.03011 3.11938 D49 1.11768 -0.00030 0.00000 -0.03911 -0.03939 1.07829 D50 -3.01407 0.00047 0.00000 -0.01409 -0.01353 -3.02760 D51 1.13035 -0.00280 0.00000 -0.03995 -0.03894 1.09141 D52 -0.90145 -0.00267 0.00000 -0.04966 -0.04822 -0.94967 D53 0.13893 -0.00007 0.00000 -0.02521 -0.02440 0.11453 D54 2.27975 0.00034 0.00000 -0.00454 -0.00410 2.27566 D55 -1.94352 -0.00021 0.00000 -0.00919 -0.00868 -1.95220 D56 -2.07667 0.00016 0.00000 -0.02661 -0.02609 -2.10275 D57 0.06416 0.00056 0.00000 -0.00594 -0.00578 0.05838 D58 2.12407 0.00001 0.00000 -0.01059 -0.01037 2.11370 D59 2.14818 0.00067 0.00000 -0.02076 -0.02041 2.12777 D60 -1.99418 0.00107 0.00000 -0.00009 -0.00011 -1.99429 D61 0.06573 0.00052 0.00000 -0.00474 -0.00470 0.06103 D62 -0.00627 0.00041 0.00000 -0.00511 -0.00481 -0.01108 D63 -3.11907 0.00101 0.00000 0.00213 0.00232 -3.11675 D64 0.01946 -0.00062 0.00000 0.00183 0.00189 0.02135 D65 -3.13801 0.00041 0.00000 0.00486 0.00479 -3.13322 D66 -0.15288 -0.00134 0.00000 0.01029 0.01154 -0.14134 D67 -1.66867 -0.00301 0.00000 -0.01807 -0.01749 -1.68616 D68 2.15193 -0.00752 0.00000 -0.06862 -0.06796 2.08397 D69 1.78285 0.00259 0.00000 -0.01764 -0.01797 1.76489 D70 0.26707 0.00091 0.00000 -0.04601 -0.04699 0.22007 D71 -2.19552 -0.00360 0.00000 -0.09656 -0.09747 -2.29299 D72 -2.28384 0.00585 0.00000 0.07397 0.07507 -2.20877 D73 2.48356 0.00417 0.00000 0.04560 0.04604 2.52960 D74 0.02098 -0.00034 0.00000 -0.00495 -0.00443 0.01654 D75 -2.27134 0.00208 0.00000 0.06025 0.06033 -2.21100 D76 0.83911 0.00138 0.00000 0.05219 0.05234 0.89145 D77 -0.00938 -0.00006 0.00000 0.00607 0.00562 -0.00376 D78 3.10107 -0.00075 0.00000 -0.00199 -0.00237 3.09870 D79 2.22721 0.00350 0.00000 0.10894 0.10929 2.33649 D80 -0.94553 0.00280 0.00000 0.10088 0.10129 -0.84424 D81 1.80319 0.00073 0.00000 0.01797 0.01792 1.82111 D82 -1.31993 -0.00045 0.00000 0.01428 0.01441 -1.30552 D83 -0.02528 0.00060 0.00000 0.00209 0.00168 -0.02361 D84 3.13479 -0.00058 0.00000 -0.00160 -0.00183 3.13295 D85 -2.48822 -0.00463 0.00000 -0.05979 -0.05992 -2.54813 D86 0.67185 -0.00582 0.00000 -0.06348 -0.06343 0.60842 Item Value Threshold Converged? Maximum Force 0.026813 0.000450 NO RMS Force 0.004936 0.000300 NO Maximum Displacement 0.298921 0.001800 NO RMS Displacement 0.062797 0.001200 NO Predicted change in Energy=-2.359784D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.788706 -0.719407 -0.581290 2 6 0 1.858781 -1.491538 0.108942 3 6 0 1.392321 1.194986 0.029216 4 6 0 2.571802 0.691895 -0.576772 5 1 0 3.816245 -1.065928 -0.690605 6 1 0 3.456850 1.326312 -0.627179 7 6 0 1.304859 -0.956256 1.418416 8 1 0 0.388166 -1.475963 1.709496 9 1 0 2.068921 -1.229298 2.163909 10 6 0 1.120657 0.589855 1.417208 11 1 0 0.120730 0.866701 1.766430 12 1 0 1.838901 1.041659 2.112949 13 1 0 1.250064 2.275101 -0.023280 14 1 0 1.852618 -2.577860 0.007133 15 8 0 -2.412953 0.324915 0.200273 16 6 0 -0.389702 0.612126 -0.933485 17 6 0 -0.706202 -0.756953 -0.972070 18 1 0 -0.088670 1.103836 -1.855793 19 1 0 -0.466519 -1.367286 -1.835040 20 6 0 -1.493838 1.286990 -0.175432 21 8 0 -1.610524 2.445919 0.129607 22 6 0 -1.984033 -0.943355 -0.280193 23 8 0 -2.644326 -1.928771 -0.072807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391894 0.000000 3 C 2.446939 2.727885 0.000000 4 C 1.427880 2.397078 1.418272 0.000000 5 H 1.089891 2.156869 3.391944 2.156743 0.000000 6 H 2.152554 3.322045 2.170341 1.090108 2.419918 7 C 2.501345 1.519237 2.562298 2.881375 3.281319 8 H 3.403333 2.173643 3.311441 3.833393 4.204799 9 H 2.883435 2.082264 3.300281 3.384554 3.350833 10 C 2.913855 2.566824 1.538345 2.468236 3.801406 11 H 3.891738 3.365914 2.177758 3.395424 4.840341 12 H 3.355951 3.230098 2.136560 2.809640 4.026379 13 H 3.412605 3.817800 1.090707 2.135389 4.265335 14 H 2.162487 1.091099 3.800885 3.398451 2.574607 15 O 5.362715 4.642796 3.907224 5.058286 6.444456 16 C 3.464000 3.250805 2.107635 2.983976 4.534848 17 C 3.516888 2.878773 3.035859 3.605652 4.541719 18 H 3.637013 3.793246 2.398938 2.980554 4.616698 19 H 3.547975 3.033401 3.673688 3.880059 4.443266 20 C 4.746634 4.363615 2.894868 4.128515 5.830832 21 O 5.466067 5.247864 3.254534 4.589926 6.515799 22 C 4.787468 3.901172 4.008492 4.849498 5.816071 23 O 5.589182 4.527933 5.105174 5.859170 6.547148 6 7 8 9 10 6 H 0.000000 7 C 3.745083 0.000000 8 H 4.767559 1.093229 0.000000 9 H 4.030839 1.101863 1.758486 0.000000 10 C 3.190561 1.557046 2.211240 2.183136 0.000000 11 H 4.131622 2.201465 2.358567 2.889056 1.094740 12 H 3.194853 2.181569 2.933569 2.283145 1.097295 13 H 2.476852 3.538808 4.220885 4.211311 2.220767 14 H 4.268310 2.218414 2.501367 2.552859 3.543797 15 O 6.011827 4.116722 3.656116 5.134067 3.746669 16 C 3.924264 3.295876 3.456956 4.362284 2.794179 17 C 4.667970 3.130257 2.984194 4.214117 3.295444 18 H 3.758949 4.111733 4.426513 5.124131 3.526923 19 H 4.909911 3.727158 3.647744 4.736992 4.114201 20 C 4.971411 3.924947 3.837813 4.949492 3.139759 21 O 5.244475 4.662112 4.676748 5.584256 3.544325 22 C 5.905505 3.701655 3.141634 4.741501 3.856294 23 O 6.937381 4.331928 3.546498 5.263731 4.768514 11 12 13 14 15 11 H 0.000000 12 H 1.761476 0.000000 13 H 2.542057 2.536057 0.000000 14 H 4.237872 4.187549 4.890320 0.000000 15 O 3.027529 4.717024 4.155828 5.163188 0.000000 16 C 2.759509 3.798938 2.506550 4.011081 2.336973 17 C 3.289293 4.385190 3.731022 3.289696 2.336199 18 H 3.636011 4.412518 2.553855 4.560041 3.199440 19 H 4.278569 5.167649 4.415441 3.199608 3.285522 20 C 2.560137 4.050188 2.920361 5.115581 1.382576 21 O 2.858384 4.219494 2.869760 6.103008 2.268820 22 C 3.448912 4.927701 4.569885 4.180198 1.422438 23 O 4.340852 5.805197 5.730731 4.544251 2.281931 16 17 18 19 20 16 C 0.000000 17 C 1.405716 0.000000 18 H 1.087681 2.150545 0.000000 19 H 2.176414 1.083824 2.499929 0.000000 20 C 1.499734 2.330816 2.198102 3.294673 0.000000 21 O 2.446092 3.505692 2.838845 4.439496 1.204068 22 C 2.321250 1.465023 3.204045 2.213621 2.285980 23 O 3.504320 2.436834 4.348232 2.857198 3.416911 21 22 23 21 O 0.000000 22 C 3.434330 0.000000 23 O 4.499737 1.204177 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786252 -0.620081 -0.751516 2 6 0 1.936500 -1.427303 -0.000727 3 6 0 1.335583 1.232401 -0.079667 4 6 0 2.501309 0.779075 -0.748304 5 1 0 3.821469 -0.918053 -0.917046 6 1 0 3.349937 1.454707 -0.856414 7 6 0 1.433546 -0.902764 1.333431 8 1 0 0.561642 -1.462300 1.682504 9 1 0 2.251753 -1.129198 2.035832 10 6 0 1.174299 0.632537 1.327691 11 1 0 0.183853 0.865292 1.731790 12 1 0 1.908552 1.127209 1.975942 13 1 0 1.137959 2.303655 -0.134448 14 1 0 1.977533 -2.513863 -0.091278 15 8 0 -2.406455 0.182243 0.321230 16 6 0 -0.468404 0.552197 -0.931182 17 6 0 -0.719366 -0.830920 -0.937762 18 1 0 -0.245439 1.046101 -1.874260 19 1 0 -0.500335 -1.439893 -1.807158 20 6 0 -1.558618 1.182641 -0.116827 21 8 0 -1.713973 2.338378 0.183037 22 6 0 -1.944537 -1.069881 -0.170855 23 8 0 -2.542860 -2.083256 0.084338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2807528 0.6791943 0.5409406 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 785.1390670342 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.47D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000250 0.001590 -0.001977 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.613303829 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0095 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 -0.003687269 0.030230102 0.025688488 2 6 -0.002630266 -0.013643547 0.003935338 3 6 -0.011628040 0.007204931 0.001802587 4 6 0.007506595 -0.025021185 0.026192430 5 1 -0.006435741 -0.009476717 -0.023817254 6 1 -0.007004974 0.006514527 -0.023593049 7 6 -0.006588430 0.002362522 -0.004536611 8 1 0.000723669 -0.000002600 0.000009919 9 1 -0.001770626 -0.000200700 0.000199066 10 6 -0.004804674 -0.005744278 -0.003768837 11 1 0.001176885 0.000154851 0.000852522 12 1 -0.001127615 0.000660018 -0.001050518 13 1 -0.000465296 -0.000854484 0.001900376 14 1 0.002638781 0.001089381 0.000998401 15 8 0.003466894 -0.000848313 0.001176128 16 6 0.013263939 0.007846455 -0.015210951 17 6 0.006509367 0.006295114 -0.012554866 18 1 0.002178105 0.002481841 0.003174695 19 1 0.002747537 -0.005720418 0.006210723 20 6 0.002372409 0.001799034 0.006539207 21 8 -0.001226244 -0.002090859 -0.002237826 22 6 0.005240160 -0.006267305 0.011615926 23 8 -0.000455166 0.003231630 -0.003525894 ------------------------------------------------------------------- Cartesian Forces: Max 0.030230102 RMS 0.009304285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016267023 RMS 0.004067072 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04070 -0.00673 0.00093 0.00602 0.00654 Eigenvalues --- 0.00962 0.01188 0.01227 0.01665 0.02005 Eigenvalues --- 0.02210 0.02462 0.02526 0.02661 0.03131 Eigenvalues --- 0.03164 0.03253 0.03783 0.03953 0.04051 Eigenvalues --- 0.04234 0.04320 0.04609 0.04769 0.04971 Eigenvalues --- 0.05212 0.05842 0.06619 0.06899 0.07172 Eigenvalues --- 0.07259 0.07625 0.09613 0.10154 0.11197 Eigenvalues --- 0.13554 0.14133 0.16660 0.17567 0.19024 Eigenvalues --- 0.20105 0.20203 0.21374 0.21991 0.24093 Eigenvalues --- 0.24326 0.25057 0.25526 0.27698 0.27904 Eigenvalues --- 0.28434 0.28955 0.29032 0.29291 0.29446 Eigenvalues --- 0.29499 0.29558 0.29581 0.29785 0.29959 Eigenvalues --- 0.31572 0.75126 0.75932 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D79 1 0.67178 0.52546 -0.15022 0.14313 0.11125 A14 D80 D71 R2 D29 1 -0.10891 0.10519 -0.10449 0.10391 -0.09389 RFO step: Lambda0=1.416115516D-03 Lambda=-4.15456803D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.05905511 RMS(Int)= 0.00275502 Iteration 2 RMS(Cart)= 0.00418602 RMS(Int)= 0.00054714 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00054713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63030 0.00005 0.00000 0.00379 0.00374 2.63404 R2 2.69830 -0.01092 0.00000 -0.04755 -0.04685 2.65146 R3 2.05960 -0.00067 0.00000 -0.00141 -0.00141 2.05819 R4 2.87094 0.00020 0.00000 -0.00212 -0.00224 2.86871 R5 2.06188 -0.00119 0.00000 -0.00187 -0.00187 2.06000 R6 5.44009 -0.01397 0.00000 -0.22347 -0.22368 5.21641 R7 2.68015 -0.00039 0.00000 -0.01400 -0.01332 2.66682 R8 2.90705 0.00047 0.00000 -0.01072 -0.01098 2.89608 R9 2.06114 -0.00088 0.00000 -0.00182 -0.00182 2.05932 R10 3.98285 -0.01627 0.00000 0.08852 0.08860 4.07146 R11 2.06001 -0.00080 0.00000 -0.00171 -0.00171 2.05829 R12 2.06590 -0.00060 0.00000 0.00086 0.00086 2.06676 R13 2.08222 -0.00104 0.00000 -0.00269 -0.00269 2.07953 R14 2.94239 0.00213 0.00000 0.00254 0.00201 2.94440 R15 2.06876 -0.00076 0.00000 -0.00074 -0.00074 2.06801 R16 2.07359 -0.00113 0.00000 -0.00025 -0.00025 2.07334 R17 2.61269 -0.00098 0.00000 0.00567 0.00606 2.61875 R18 2.68802 -0.00075 0.00000 -0.01206 -0.01222 2.67580 R19 2.65642 0.00110 0.00000 -0.00757 -0.00776 2.64866 R20 2.05542 -0.00097 0.00000 -0.00592 -0.00592 2.04950 R21 2.83409 -0.00012 0.00000 -0.00461 -0.00420 2.82989 R22 2.04813 -0.00112 0.00000 -0.00144 -0.00144 2.04669 R23 2.76849 -0.00087 0.00000 0.00665 0.00615 2.77464 R24 2.27536 -0.00246 0.00000 -0.00216 -0.00216 2.27319 R25 2.27556 -0.00300 0.00000 -0.00258 -0.00258 2.27299 A1 2.03223 0.00398 0.00000 0.02240 0.02142 2.05366 A2 2.09814 0.00043 0.00000 -0.00107 -0.00277 2.09538 A3 2.04630 0.00020 0.00000 0.01965 0.01817 2.06447 A4 2.06640 0.00034 0.00000 0.00543 0.00567 2.07207 A5 2.10576 0.00152 0.00000 -0.00626 -0.00635 2.09940 A6 1.84160 -0.01005 0.00000 -0.03824 -0.03898 1.80262 A7 2.01436 0.00084 0.00000 0.00503 0.00476 2.01912 A8 1.47956 0.00351 0.00000 0.04087 0.04165 1.52121 A9 1.78645 0.00143 0.00000 -0.00472 -0.00520 1.78125 A10 1.97451 0.00088 0.00000 0.03053 0.02964 2.00415 A11 2.02548 0.00288 0.00000 0.02418 0.02262 2.04810 A12 1.99313 -0.00852 0.00000 -0.07607 -0.07577 1.91736 A13 1.99318 0.00046 0.00000 0.00727 0.00621 1.99940 A14 1.72544 0.00479 0.00000 -0.00424 -0.00396 1.72149 A15 1.71287 -0.00141 0.00000 0.00056 0.00081 1.71369 A16 2.06950 0.00173 0.00000 -0.00064 -0.00067 2.06883 A17 2.03951 0.00058 0.00000 0.02774 0.02619 2.06570 A18 2.08118 0.00182 0.00000 0.00898 0.00715 2.08833 A19 1.94736 0.00019 0.00000 0.00101 0.00138 1.94874 A20 1.81628 0.00063 0.00000 0.01068 0.01040 1.82668 A21 1.97396 -0.00081 0.00000 -0.00697 -0.00714 1.96681 A22 1.85825 -0.00060 0.00000 -0.00374 -0.00377 1.85447 A23 1.95310 0.00071 0.00000 0.00193 0.00178 1.95488 A24 1.90564 -0.00014 0.00000 -0.00226 -0.00201 1.90363 A25 1.95025 0.00081 0.00000 0.00863 0.00828 1.95853 A26 1.92799 0.00007 0.00000 0.00696 0.00667 1.93466 A27 1.86975 -0.00083 0.00000 -0.01395 -0.01351 1.85624 A28 1.93791 0.00016 0.00000 0.00307 0.00328 1.94119 A29 1.90808 0.00004 0.00000 -0.00130 -0.00140 1.90668 A30 1.86657 -0.00035 0.00000 -0.00475 -0.00478 1.86180 A31 1.90518 0.00162 0.00000 0.00037 0.00040 1.90559 A32 2.06263 -0.00098 0.00000 -0.04443 -0.04475 2.01789 A33 1.59909 0.00141 0.00000 -0.00480 -0.00434 1.59475 A34 1.84124 -0.00400 0.00000 -0.01734 -0.01734 1.82390 A35 2.07069 0.00160 0.00000 0.03029 0.02977 2.10045 A36 1.86124 0.00035 0.00000 0.00266 0.00117 1.86241 A37 2.01411 0.00093 0.00000 0.02483 0.02423 2.03834 A38 1.60841 0.00251 0.00000 0.05400 0.05426 1.66267 A39 1.52904 -0.00068 0.00000 0.00550 0.00465 1.53369 A40 2.17407 -0.00576 0.00000 -0.08614 -0.08690 2.08717 A41 2.11825 0.00218 0.00000 0.01700 0.01605 2.13430 A42 1.88319 -0.00025 0.00000 -0.00170 -0.00007 1.88312 A43 2.09124 0.00101 0.00000 0.00563 0.00431 2.09556 A44 1.88984 -0.00118 0.00000 -0.00181 -0.00126 1.88858 A45 2.13708 -0.00002 0.00000 -0.00391 -0.00419 2.13289 A46 2.25560 0.00117 0.00000 0.00551 0.00523 2.26083 A47 1.88503 -0.00052 0.00000 0.00078 -0.00005 1.88498 A48 2.10148 -0.00021 0.00000 0.00410 0.00451 2.10598 A49 2.29659 0.00074 0.00000 -0.00480 -0.00439 2.29220 D1 -0.66857 0.00500 0.00000 0.02405 0.02411 -0.64446 D2 2.95203 -0.00146 0.00000 0.01286 0.01323 2.96525 D3 0.94485 0.00367 0.00000 0.05260 0.05284 0.99769 D4 1.98063 0.01499 0.00000 0.11788 0.11767 2.09830 D5 -0.68196 0.00853 0.00000 0.10670 0.10678 -0.57518 D6 -2.68914 0.01366 0.00000 0.14644 0.14640 -2.54275 D7 -0.08269 -0.00077 0.00000 0.01081 0.01086 -0.07183 D8 2.60622 0.00913 0.00000 0.09563 0.09653 2.70274 D9 -2.74686 -0.01048 0.00000 -0.07412 -0.07491 -2.82178 D10 -0.05796 -0.00058 0.00000 0.01070 0.01075 -0.04721 D11 2.83985 -0.00536 0.00000 -0.02222 -0.02206 2.81780 D12 -1.44639 -0.00563 0.00000 -0.02028 -0.02010 -1.46649 D13 0.61955 -0.00582 0.00000 -0.01997 -0.01979 0.59976 D14 -0.75621 0.00096 0.00000 -0.01468 -0.01468 -0.77089 D15 1.24073 0.00070 0.00000 -0.01274 -0.01272 1.22801 D16 -2.97651 0.00051 0.00000 -0.01243 -0.01241 -2.98892 D17 1.01027 0.00418 0.00000 -0.00085 -0.00060 1.00966 D18 3.00721 0.00392 0.00000 0.00109 0.00136 3.00856 D19 -1.21003 0.00373 0.00000 0.00140 0.00167 -1.20837 D20 -0.77611 -0.00167 0.00000 -0.03036 -0.03018 -0.80629 D21 1.34127 0.00043 0.00000 -0.01465 -0.01419 1.32708 D22 -2.75778 -0.00132 0.00000 -0.04029 -0.03864 -2.79642 D23 1.28422 -0.00083 0.00000 -0.01554 -0.01604 1.26818 D24 -2.88159 0.00127 0.00000 0.00017 -0.00005 -2.88164 D25 -0.69745 -0.00048 0.00000 -0.02547 -0.02450 -0.72195 D26 -2.99348 0.00073 0.00000 -0.00226 -0.00272 -2.99620 D27 -0.87610 0.00283 0.00000 0.01345 0.01327 -0.86283 D28 1.30804 0.00108 0.00000 -0.01219 -0.01117 1.29686 D29 0.82668 -0.00399 0.00000 -0.04797 -0.04849 0.77820 D30 -1.85127 -0.01380 0.00000 -0.13968 -0.14024 -1.99152 D31 -3.10326 0.00084 0.00000 0.02367 0.02449 -3.07877 D32 0.50196 -0.00898 0.00000 -0.06803 -0.06726 0.43470 D33 -1.12915 -0.00517 0.00000 -0.01375 -0.01352 -1.14267 D34 2.47608 -0.01498 0.00000 -0.10545 -0.10527 2.37081 D35 -0.79890 0.00492 0.00000 0.05380 0.05424 -0.74466 D36 -2.96561 0.00408 0.00000 0.03848 0.03886 -2.92675 D37 1.29054 0.00492 0.00000 0.04837 0.04871 1.33925 D38 3.11603 -0.00093 0.00000 -0.02408 -0.02391 3.09212 D39 0.94933 -0.00178 0.00000 -0.03940 -0.03930 0.91003 D40 -1.07771 -0.00093 0.00000 -0.02951 -0.02944 -1.10716 D41 1.31605 -0.00185 0.00000 -0.02452 -0.02449 1.29157 D42 -0.85065 -0.00269 0.00000 -0.03984 -0.03987 -0.89053 D43 -2.87769 -0.00185 0.00000 -0.02995 -0.03001 -2.90771 D44 1.10163 0.00210 0.00000 -0.00591 -0.00585 1.09579 D45 -1.06255 -0.00038 0.00000 -0.02153 -0.02135 -1.08390 D46 -3.10363 -0.00113 0.00000 -0.04309 -0.04246 3.13709 D47 -0.99963 0.00191 0.00000 -0.00563 -0.00641 -1.00603 D48 3.11938 -0.00056 0.00000 -0.02125 -0.02191 3.09747 D49 1.07829 -0.00131 0.00000 -0.04282 -0.04302 1.03527 D50 -3.02760 0.00065 0.00000 -0.01232 -0.01212 -3.03972 D51 1.09141 -0.00183 0.00000 -0.02794 -0.02763 1.06378 D52 -0.94967 -0.00257 0.00000 -0.04950 -0.04874 -0.99842 D53 0.11453 -0.00023 0.00000 -0.02930 -0.02871 0.08582 D54 2.27566 0.00058 0.00000 -0.01168 -0.01135 2.26431 D55 -1.95220 0.00027 0.00000 -0.01648 -0.01611 -1.96832 D56 -2.10275 -0.00041 0.00000 -0.02654 -0.02619 -2.12894 D57 0.05838 0.00040 0.00000 -0.00892 -0.00883 0.04955 D58 2.11370 0.00009 0.00000 -0.01371 -0.01360 2.10010 D59 2.12777 -0.00001 0.00000 -0.02164 -0.02133 2.10643 D60 -1.99429 0.00080 0.00000 -0.00402 -0.00397 -1.99826 D61 0.06103 0.00049 0.00000 -0.00881 -0.00874 0.05230 D62 -0.01108 0.00034 0.00000 -0.00114 -0.00105 -0.01213 D63 -3.11675 0.00109 0.00000 0.00435 0.00436 -3.11239 D64 0.02135 -0.00075 0.00000 -0.00708 -0.00703 0.01432 D65 -3.13322 0.00039 0.00000 -0.00131 -0.00126 -3.13448 D66 -0.14134 -0.00094 0.00000 0.00927 0.01033 -0.13101 D67 -1.68616 -0.00173 0.00000 -0.03042 -0.02980 -1.71595 D68 2.08397 -0.00621 0.00000 -0.06172 -0.06089 2.02308 D69 1.76489 0.00145 0.00000 -0.00835 -0.00834 1.75654 D70 0.22007 0.00066 0.00000 -0.04804 -0.04847 0.17160 D71 -2.29299 -0.00382 0.00000 -0.07934 -0.07957 -2.37255 D72 -2.20877 0.00460 0.00000 0.05772 0.05818 -2.15059 D73 2.52960 0.00381 0.00000 0.01804 0.01805 2.54766 D74 0.01654 -0.00067 0.00000 -0.01326 -0.01304 0.00350 D75 -2.21100 0.00349 0.00000 0.07037 0.07034 -2.14066 D76 0.89145 0.00263 0.00000 0.06411 0.06413 0.95558 D77 -0.00376 0.00021 0.00000 0.00913 0.00896 0.00521 D78 3.09870 -0.00064 0.00000 0.00288 0.00275 3.10145 D79 2.33649 0.00362 0.00000 0.07616 0.07626 2.41276 D80 -0.84424 0.00277 0.00000 0.06991 0.07005 -0.77419 D81 1.82111 0.00099 0.00000 0.03748 0.03742 1.85852 D82 -1.30552 -0.00032 0.00000 0.03073 0.03071 -1.27481 D83 -0.02361 0.00091 0.00000 0.01290 0.01273 -0.01088 D84 3.13295 -0.00039 0.00000 0.00614 0.00602 3.13897 D85 -2.54813 -0.00400 0.00000 -0.02271 -0.02259 -2.57072 D86 0.60842 -0.00530 0.00000 -0.02947 -0.02929 0.57913 Item Value Threshold Converged? Maximum Force 0.016267 0.000450 NO RMS Force 0.004067 0.000300 NO Maximum Displacement 0.310622 0.001800 NO RMS Displacement 0.061771 0.001200 NO Predicted change in Energy=-1.910325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.711216 -0.715253 -0.585733 2 6 0 1.782592 -1.478498 0.119952 3 6 0 1.424155 1.223343 0.075540 4 6 0 2.553797 0.678908 -0.571797 5 1 0 3.698278 -1.121037 -0.803191 6 1 0 3.433309 1.300473 -0.734515 7 6 0 1.249247 -0.944140 1.436953 8 1 0 0.319978 -1.442108 1.727860 9 1 0 2.002984 -1.238590 2.182706 10 6 0 1.106674 0.607425 1.442478 11 1 0 0.113526 0.912748 1.786029 12 1 0 1.829250 1.034462 2.149086 13 1 0 1.289269 2.303437 0.023120 14 1 0 1.762579 -2.562559 0.007052 15 8 0 -2.345470 0.266193 0.222179 16 6 0 -0.368795 0.639298 -0.966663 17 6 0 -0.629268 -0.737500 -0.999729 18 1 0 -0.047682 1.157911 -1.863419 19 1 0 -0.376217 -1.353814 -1.853628 20 6 0 -1.479454 1.268908 -0.183992 21 8 0 -1.641572 2.420114 0.124982 22 6 0 -1.875586 -0.978722 -0.261936 23 8 0 -2.479952 -1.993320 -0.033694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393872 0.000000 3 C 2.419083 2.725875 0.000000 4 C 1.403090 2.393257 1.411222 0.000000 5 H 1.089146 2.156345 3.382295 2.145502 0.000000 6 H 2.146324 3.343301 2.167680 1.089201 2.436931 7 C 2.506193 1.518054 2.565545 2.893305 3.323747 8 H 3.405738 2.173921 3.324755 3.844097 4.233464 9 H 2.905121 2.088320 3.291855 3.401100 3.435610 10 C 2.904767 2.560667 1.532537 2.481246 3.840185 11 H 3.876034 3.358519 2.177152 3.401316 4.867318 12 H 3.364313 3.230252 2.121173 2.838061 4.105530 13 H 3.391921 3.815204 1.089745 2.142908 4.267685 14 H 2.159593 1.090107 3.801615 3.386473 2.545861 15 O 5.214023 4.482777 3.892006 4.980316 6.285115 16 C 3.386205 3.208467 2.154522 2.949413 4.434702 17 C 3.366114 2.760404 3.036059 3.510163 4.348952 18 H 3.571098 3.772839 2.435189 2.943709 4.511086 19 H 3.398170 2.927630 3.688464 3.789463 4.214155 20 C 4.654031 4.275695 2.915541 4.094583 5.736214 21 O 5.411323 5.188844 3.291412 4.595479 6.474199 22 C 4.605759 3.711856 3.981365 4.739535 5.601890 23 O 5.374610 4.296269 5.059734 5.724421 6.286774 6 7 8 9 10 6 H 0.000000 7 C 3.810995 0.000000 8 H 4.824714 1.093682 0.000000 9 H 4.123450 1.100440 1.755225 0.000000 10 C 3.260804 1.558111 2.213802 2.181531 0.000000 11 H 4.186219 2.204484 2.364604 2.890616 1.094346 12 H 3.310426 2.181376 2.930654 2.279929 1.097165 13 H 2.485328 3.542214 4.227857 4.209413 2.219094 14 H 4.273672 2.219777 2.509520 2.558155 3.541109 15 O 5.948048 3.982784 3.505707 5.001709 3.677345 16 C 3.866140 3.301925 3.473775 4.366958 2.825241 17 C 4.552824 3.083656 2.972757 4.160256 3.284310 18 H 3.662246 4.122269 4.448883 5.130261 3.544648 19 H 4.775996 3.692951 3.649594 4.686775 4.112145 20 C 4.943613 3.869219 3.773956 4.900631 3.125864 21 O 5.267518 4.625614 4.618837 5.559059 3.546054 22 C 5.796760 3.556965 2.999086 4.592070 3.783486 23 O 6.804915 4.143731 3.353583 5.057545 4.669780 11 12 13 14 15 11 H 0.000000 12 H 1.757935 0.000000 13 H 2.534607 2.534090 0.000000 14 H 4.238148 4.187041 4.888987 0.000000 15 O 2.985016 4.661705 4.171488 4.992413 0.000000 16 C 2.807975 3.833465 2.549158 3.967715 2.336620 17 C 3.321973 4.370263 3.738222 3.172599 2.333625 18 H 3.661224 4.431514 2.580445 4.540661 3.228732 19 H 4.315582 5.156516 4.435257 3.081824 3.288062 20 C 2.558401 4.055335 2.962933 5.022690 1.385784 21 O 2.848087 4.250134 2.934931 6.035660 2.268104 22 C 3.424673 4.857133 4.568384 3.977077 1.415970 23 O 4.299157 5.700984 5.715975 4.280744 2.277927 16 17 18 19 20 16 C 0.000000 17 C 1.401610 0.000000 18 H 1.084548 2.162588 0.000000 19 H 2.181572 1.083061 2.533139 0.000000 20 C 1.497513 2.326782 2.209699 3.299013 0.000000 21 O 2.446008 3.501465 2.843833 4.445060 1.202923 22 C 2.320571 1.468276 3.235921 2.218623 2.283602 23 O 3.501155 2.436255 4.381105 2.854265 3.415511 21 22 23 21 O 0.000000 22 C 3.428784 0.000000 23 O 4.495159 1.202814 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.693775 -0.616194 -0.748897 2 6 0 1.839979 -1.416037 0.008838 3 6 0 1.356244 1.266315 -0.028389 4 6 0 2.473595 0.769418 -0.732780 5 1 0 3.685422 -0.978113 -1.017021 6 1 0 3.313790 1.429240 -0.945071 7 6 0 1.353554 -0.897439 1.350082 8 1 0 0.464884 -1.435177 1.692488 9 1 0 2.158614 -1.152119 2.055762 10 6 0 1.140523 0.646027 1.356305 11 1 0 0.154119 0.908185 1.751113 12 1 0 1.879351 1.110381 2.021346 13 1 0 1.169403 2.338761 -0.078336 14 1 0 1.863687 -2.500637 -0.097996 15 8 0 -2.352404 0.139581 0.323909 16 6 0 -0.460980 0.594076 -0.970598 17 6 0 -0.659474 -0.793348 -0.983546 18 1 0 -0.212153 1.120570 -1.885547 19 1 0 -0.424248 -1.403379 -1.846999 20 6 0 -1.556096 1.177856 -0.132463 21 8 0 -1.754127 2.322592 0.179602 22 6 0 -1.852393 -1.085962 -0.179086 23 8 0 -2.396623 -2.125422 0.085672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606380 0.7098586 0.5613160 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.0722033953 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.30D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002351 0.003000 -0.003959 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.631381729 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0094 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 0.002089533 0.007788788 0.023647475 2 6 -0.004097437 -0.010097293 0.001468842 3 6 -0.010464291 0.005926289 0.000996477 4 6 0.005689695 -0.005515984 0.023548654 5 1 -0.007719986 -0.007152615 -0.020781971 6 1 -0.007601377 0.004683348 -0.020815253 7 6 -0.005156347 0.002937122 -0.004401842 8 1 0.000502733 -0.000001559 -0.000278535 9 1 -0.001150459 -0.000335024 0.000469739 10 6 -0.004364151 -0.004591566 -0.003265555 11 1 0.000872805 0.000255126 0.000630098 12 1 -0.000987073 0.000479266 -0.000257124 13 1 0.000210743 -0.000449650 0.001418543 14 1 0.002273623 0.000803045 0.000794751 15 8 0.003124848 -0.000263142 0.002008875 16 6 0.008585220 0.005167231 -0.011261082 17 6 0.007477562 0.005439027 -0.011159686 18 1 0.001856741 0.002729382 0.002539224 19 1 0.002604662 -0.004867145 0.005462234 20 6 0.003103396 0.000780092 0.005370727 21 8 -0.001350063 -0.000724454 -0.002239093 22 6 0.005676689 -0.004266862 0.008463389 23 8 -0.001177068 0.001276576 -0.002358887 ------------------------------------------------------------------- Cartesian Forces: Max 0.023647475 RMS 0.007007406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013286612 RMS 0.003461916 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04077 -0.00230 0.00131 0.00619 0.00655 Eigenvalues --- 0.00951 0.01168 0.01295 0.01634 0.01976 Eigenvalues --- 0.02157 0.02397 0.02519 0.02605 0.03112 Eigenvalues --- 0.03145 0.03236 0.03763 0.03936 0.04045 Eigenvalues --- 0.04211 0.04292 0.04450 0.04746 0.04906 Eigenvalues --- 0.05156 0.05814 0.06522 0.06896 0.07041 Eigenvalues --- 0.07239 0.07605 0.09568 0.10158 0.11165 Eigenvalues --- 0.13521 0.14069 0.16728 0.17519 0.19263 Eigenvalues --- 0.20104 0.20635 0.21331 0.22029 0.24011 Eigenvalues --- 0.24341 0.25046 0.25538 0.27749 0.27915 Eigenvalues --- 0.28435 0.28954 0.29029 0.29292 0.29444 Eigenvalues --- 0.29498 0.29560 0.29588 0.29784 0.29955 Eigenvalues --- 0.31731 0.75127 0.75936 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 R2 1 0.66476 0.52743 -0.15272 0.14525 0.11868 D79 A14 D71 D80 D29 1 0.11203 -0.10652 -0.10591 0.10576 -0.09644 RFO step: Lambda0=5.068018899D-04 Lambda=-3.55165246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.06400954 RMS(Int)= 0.00345173 Iteration 2 RMS(Cart)= 0.00560242 RMS(Int)= 0.00054951 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00054949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63404 -0.00230 0.00000 -0.01399 -0.01461 2.61943 R2 2.65146 0.00442 0.00000 0.03151 0.03149 2.68294 R3 2.05819 -0.00018 0.00000 -0.00127 -0.00127 2.05692 R4 2.86871 0.00046 0.00000 -0.00034 -0.00028 2.86842 R5 2.06000 -0.00092 0.00000 -0.00179 -0.00179 2.05821 R6 5.21641 -0.01275 0.00000 -0.23475 -0.23500 4.98141 R7 2.66682 -0.00082 0.00000 -0.01538 -0.01479 2.65203 R8 2.89608 0.00100 0.00000 -0.00538 -0.00561 2.89047 R9 2.05932 -0.00054 0.00000 -0.00137 -0.00137 2.05795 R10 4.07146 -0.01329 0.00000 0.06006 0.06043 4.13189 R11 2.05829 -0.00036 0.00000 -0.00169 -0.00169 2.05660 R12 2.06676 -0.00050 0.00000 0.00052 0.00052 2.06728 R13 2.07953 -0.00038 0.00000 -0.00136 -0.00136 2.07817 R14 2.94440 0.00290 0.00000 0.00098 0.00074 2.94514 R15 2.06801 -0.00052 0.00000 -0.00059 -0.00059 2.06742 R16 2.07334 -0.00063 0.00000 -0.00033 -0.00033 2.07301 R17 2.61875 -0.00101 0.00000 0.00399 0.00433 2.62308 R18 2.67580 -0.00023 0.00000 -0.00749 -0.00774 2.66806 R19 2.64866 0.00117 0.00000 -0.01098 -0.01062 2.63803 R20 2.04950 -0.00024 0.00000 -0.00307 -0.00307 2.04643 R21 2.82989 -0.00068 0.00000 -0.00729 -0.00682 2.82307 R22 2.04669 -0.00093 0.00000 -0.00263 -0.00263 2.04406 R23 2.77464 -0.00058 0.00000 0.00417 0.00367 2.77831 R24 2.27319 -0.00109 0.00000 -0.00083 -0.00083 2.27236 R25 2.27299 -0.00093 0.00000 -0.00073 -0.00073 2.27225 A1 2.05366 0.00175 0.00000 0.00670 0.00562 2.05927 A2 2.09538 0.00044 0.00000 0.00903 0.00827 2.10364 A3 2.06447 0.00099 0.00000 0.01093 0.01023 2.07470 A4 2.07207 0.00071 0.00000 0.01198 0.01245 2.08452 A5 2.09940 0.00038 0.00000 -0.00665 -0.00726 2.09214 A6 1.80262 -0.00780 0.00000 -0.03969 -0.04084 1.76178 A7 2.01912 0.00114 0.00000 0.00246 0.00243 2.02155 A8 1.52121 0.00216 0.00000 0.04295 0.04348 1.56469 A9 1.78125 0.00125 0.00000 -0.01430 -0.01437 1.76688 A10 2.00415 0.00083 0.00000 0.02524 0.02481 2.02896 A11 2.04810 0.00168 0.00000 0.01800 0.01623 2.06433 A12 1.91736 -0.00705 0.00000 -0.07168 -0.07124 1.84612 A13 1.99940 0.00073 0.00000 0.00703 0.00638 2.00578 A14 1.72149 0.00345 0.00000 0.00022 -0.00006 1.72142 A15 1.71369 -0.00075 0.00000 0.00059 0.00098 1.71467 A16 2.06883 0.00031 0.00000 -0.00568 -0.00550 2.06333 A17 2.06570 0.00077 0.00000 0.00994 0.00878 2.07449 A18 2.08833 0.00178 0.00000 0.01949 0.01826 2.10659 A19 1.94874 -0.00044 0.00000 -0.00335 -0.00300 1.94574 A20 1.82668 0.00009 0.00000 0.00790 0.00768 1.83436 A21 1.96681 0.00080 0.00000 0.00021 0.00001 1.96682 A22 1.85447 -0.00022 0.00000 -0.00254 -0.00256 1.85192 A23 1.95488 -0.00024 0.00000 0.00016 -0.00002 1.95486 A24 1.90363 -0.00001 0.00000 -0.00203 -0.00176 1.90187 A25 1.95853 0.00083 0.00000 0.00808 0.00755 1.96607 A26 1.93466 -0.00029 0.00000 0.00207 0.00193 1.93659 A27 1.85624 -0.00025 0.00000 -0.00752 -0.00709 1.84915 A28 1.94119 -0.00007 0.00000 0.00221 0.00246 1.94365 A29 1.90668 0.00006 0.00000 -0.00138 -0.00133 1.90535 A30 1.86180 -0.00036 0.00000 -0.00466 -0.00475 1.85705 A31 1.90559 0.00101 0.00000 -0.00155 -0.00150 1.90408 A32 2.01789 -0.00095 0.00000 -0.04128 -0.04154 1.97635 A33 1.59475 0.00166 0.00000 0.00121 0.00144 1.59619 A34 1.82390 -0.00436 0.00000 -0.02332 -0.02307 1.80084 A35 2.10045 0.00137 0.00000 0.02846 0.02849 2.12894 A36 1.86241 0.00085 0.00000 0.00519 0.00348 1.86589 A37 2.03834 0.00032 0.00000 0.01513 0.01454 2.05288 A38 1.66267 0.00357 0.00000 0.06039 0.06047 1.72314 A39 1.53369 -0.00096 0.00000 0.00220 0.00107 1.53475 A40 2.08717 -0.00588 0.00000 -0.09723 -0.09809 1.98908 A41 2.13430 0.00256 0.00000 0.02346 0.02267 2.15698 A42 1.88312 -0.00096 0.00000 -0.00274 -0.00109 1.88203 A43 2.09556 0.00078 0.00000 0.00348 0.00167 2.09723 A44 1.88858 -0.00088 0.00000 -0.00196 -0.00126 1.88731 A45 2.13289 0.00009 0.00000 -0.00194 -0.00229 2.13060 A46 2.26083 0.00077 0.00000 0.00371 0.00335 2.26418 A47 1.88498 -0.00002 0.00000 0.00095 0.00019 1.88516 A48 2.10598 -0.00032 0.00000 0.00293 0.00331 2.10930 A49 2.29220 0.00034 0.00000 -0.00390 -0.00352 2.28867 D1 -0.64446 0.00436 0.00000 0.02123 0.02099 -0.62347 D2 2.96525 -0.00125 0.00000 0.00201 0.00179 2.96704 D3 0.99769 0.00268 0.00000 0.05245 0.05177 1.04945 D4 2.09830 0.01328 0.00000 0.09647 0.09658 2.19487 D5 -0.57518 0.00766 0.00000 0.07725 0.07737 -0.49781 D6 -2.54275 0.01160 0.00000 0.12768 0.12736 -2.41539 D7 -0.07183 -0.00043 0.00000 0.01243 0.01257 -0.05926 D8 2.70274 0.00829 0.00000 0.08592 0.08631 2.78905 D9 -2.82178 -0.00906 0.00000 -0.06102 -0.06130 -2.88308 D10 -0.04721 -0.00033 0.00000 0.01246 0.01244 -0.03477 D11 2.81780 -0.00413 0.00000 -0.01980 -0.01978 2.79801 D12 -1.46649 -0.00454 0.00000 -0.01996 -0.01994 -1.48643 D13 0.59976 -0.00409 0.00000 -0.01742 -0.01730 0.58247 D14 -0.77089 0.00104 0.00000 -0.00400 -0.00403 -0.77492 D15 1.22801 0.00062 0.00000 -0.00416 -0.00419 1.22382 D16 -2.98892 0.00108 0.00000 -0.00163 -0.00155 -2.99047 D17 1.00966 0.00354 0.00000 0.00090 0.00136 1.01102 D18 3.00856 0.00312 0.00000 0.00075 0.00120 3.00977 D19 -1.20837 0.00358 0.00000 0.00328 0.00384 -1.20452 D20 -0.80629 -0.00252 0.00000 -0.05663 -0.05695 -0.86324 D21 1.32708 0.00002 0.00000 -0.03202 -0.03177 1.29531 D22 -2.79642 -0.00165 0.00000 -0.05894 -0.05712 -2.85353 D23 1.26818 -0.00184 0.00000 -0.03680 -0.03777 1.23041 D24 -2.88164 0.00070 0.00000 -0.01220 -0.01259 -2.89423 D25 -0.72195 -0.00097 0.00000 -0.03911 -0.03794 -0.75989 D26 -2.99620 -0.00014 0.00000 -0.02580 -0.02690 -3.02310 D27 -0.86283 0.00239 0.00000 -0.00120 -0.00172 -0.86455 D28 1.29686 0.00072 0.00000 -0.02812 -0.02707 1.26979 D29 0.77820 -0.00371 0.00000 -0.04448 -0.04448 0.73372 D30 -1.99152 -0.01233 0.00000 -0.11680 -0.11747 -2.10899 D31 -3.07877 0.00083 0.00000 0.02436 0.02543 -3.05334 D32 0.43470 -0.00779 0.00000 -0.04796 -0.04757 0.38713 D33 -1.14267 -0.00402 0.00000 -0.01396 -0.01295 -1.15562 D34 2.37081 -0.01264 0.00000 -0.08628 -0.08595 2.28486 D35 -0.74466 0.00367 0.00000 0.03999 0.04019 -0.70447 D36 -2.92675 0.00336 0.00000 0.02942 0.02971 -2.89705 D37 1.33925 0.00406 0.00000 0.03812 0.03832 1.37757 D38 3.09212 -0.00113 0.00000 -0.03119 -0.03112 3.06100 D39 0.91003 -0.00145 0.00000 -0.04175 -0.04161 0.86842 D40 -1.10716 -0.00074 0.00000 -0.03305 -0.03300 -1.14015 D41 1.29157 -0.00222 0.00000 -0.03381 -0.03388 1.25768 D42 -0.89053 -0.00253 0.00000 -0.04438 -0.04437 -0.93490 D43 -2.90771 -0.00183 0.00000 -0.03567 -0.03576 -2.94347 D44 1.09579 0.00194 0.00000 -0.01902 -0.01850 1.07729 D45 -1.08390 -0.00032 0.00000 -0.03795 -0.03752 -1.12142 D46 3.13709 -0.00043 0.00000 -0.05029 -0.04937 3.08772 D47 -1.00603 0.00198 0.00000 -0.01988 -0.02005 -1.02609 D48 3.09747 -0.00027 0.00000 -0.03881 -0.03907 3.05839 D49 1.03527 -0.00039 0.00000 -0.05115 -0.05093 0.98434 D50 -3.03972 0.00059 0.00000 -0.02737 -0.02691 -3.06663 D51 1.06378 -0.00167 0.00000 -0.04630 -0.04593 1.01785 D52 -0.99842 -0.00179 0.00000 -0.05864 -0.05778 -1.05620 D53 0.08582 -0.00001 0.00000 -0.01576 -0.01524 0.07058 D54 2.26431 0.00019 0.00000 -0.00521 -0.00499 2.25933 D55 -1.96832 -0.00025 0.00000 -0.01047 -0.01018 -1.97849 D56 -2.12894 0.00013 0.00000 -0.01151 -0.01116 -2.14011 D57 0.04955 0.00033 0.00000 -0.00096 -0.00090 0.04864 D58 2.10010 -0.00010 0.00000 -0.00622 -0.00610 2.09401 D59 2.10643 0.00056 0.00000 -0.00719 -0.00689 2.09955 D60 -1.99826 0.00076 0.00000 0.00336 0.00337 -1.99489 D61 0.05230 0.00032 0.00000 -0.00190 -0.00182 0.05047 D62 -0.01213 0.00003 0.00000 -0.01095 -0.01089 -0.02302 D63 -3.11239 0.00066 0.00000 -0.00658 -0.00659 -3.11898 D64 0.01432 -0.00031 0.00000 0.00778 0.00784 0.02216 D65 -3.13448 0.00036 0.00000 0.00492 0.00492 -3.12956 D66 -0.13101 -0.00067 0.00000 0.02677 0.02812 -0.10289 D67 -1.71595 -0.00205 0.00000 -0.01645 -0.01595 -1.73190 D68 2.02308 -0.00585 0.00000 -0.05398 -0.05328 1.96980 D69 1.75654 0.00180 0.00000 0.01630 0.01674 1.77328 D70 0.17160 0.00042 0.00000 -0.02692 -0.02734 0.14427 D71 -2.37255 -0.00337 0.00000 -0.06445 -0.06466 -2.43722 D72 -2.15059 0.00471 0.00000 0.07555 0.07642 -2.07417 D73 2.54766 0.00333 0.00000 0.03233 0.03235 2.58000 D74 0.00350 -0.00046 0.00000 -0.00520 -0.00498 -0.00148 D75 -2.14066 0.00324 0.00000 0.06753 0.06747 -2.07319 D76 0.95558 0.00252 0.00000 0.06254 0.06254 1.01812 D77 0.00521 0.00027 0.00000 0.01006 0.00988 0.01508 D78 3.10145 -0.00045 0.00000 0.00506 0.00495 3.10639 D79 2.41276 0.00359 0.00000 0.07382 0.07387 2.48663 D80 -0.77419 0.00287 0.00000 0.06882 0.06894 -0.70524 D81 1.85852 0.00132 0.00000 0.02303 0.02295 1.88147 D82 -1.27481 0.00056 0.00000 0.02626 0.02624 -1.24858 D83 -0.01088 0.00050 0.00000 -0.00127 -0.00148 -0.01236 D84 3.13897 -0.00026 0.00000 0.00196 0.00180 3.14078 D85 -2.57072 -0.00393 0.00000 -0.04597 -0.04585 -2.61657 D86 0.57913 -0.00470 0.00000 -0.04274 -0.04256 0.53657 Item Value Threshold Converged? Maximum Force 0.013287 0.000450 NO RMS Force 0.003462 0.000300 NO Maximum Displacement 0.348940 0.001800 NO RMS Displacement 0.067737 0.001200 NO Predicted change in Energy=-1.563322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.630931 -0.738168 -0.591720 2 6 0 1.700679 -1.468351 0.131368 3 6 0 1.446589 1.254600 0.112363 4 6 0 2.525968 0.677592 -0.574308 5 1 0 3.571120 -1.191718 -0.900120 6 1 0 3.398384 1.272284 -0.838205 7 6 0 1.187772 -0.923244 1.451905 8 1 0 0.242379 -1.392837 1.739055 9 1 0 1.927121 -1.243223 2.200479 10 6 0 1.094631 0.632420 1.464620 11 1 0 0.111864 0.970036 1.806803 12 1 0 1.825229 1.031171 2.179194 13 1 0 1.317617 2.334517 0.056588 14 1 0 1.648405 -2.549689 0.012034 15 8 0 -2.256644 0.196446 0.258808 16 6 0 -0.344820 0.667326 -0.995222 17 6 0 -0.541254 -0.714278 -1.032187 18 1 0 -0.022473 1.224297 -1.866198 19 1 0 -0.267221 -1.335298 -1.874355 20 6 0 -1.454810 1.242248 -0.177213 21 8 0 -1.663101 2.382658 0.142226 22 6 0 -1.750207 -1.018170 -0.252680 23 8 0 -2.295301 -2.062938 -0.013600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386142 0.000000 3 C 2.422710 2.734847 0.000000 4 C 1.419753 2.405026 1.403394 0.000000 5 H 1.088473 2.153843 3.394588 2.166291 0.000000 6 H 2.166023 3.366505 2.171036 1.088306 2.470825 7 C 2.508658 1.517905 2.569895 2.908433 3.359233 8 H 3.400924 2.171866 3.332442 3.853972 4.252788 9 H 2.923491 2.093604 3.290935 3.427476 3.509857 10 C 2.909856 2.560878 1.529568 2.491584 3.879751 11 H 3.875122 3.358147 2.175682 3.403397 4.895617 12 H 3.384919 3.233684 2.113073 2.863185 4.179898 13 H 3.403894 3.822844 1.089020 2.145587 4.292773 14 H 2.147437 1.089158 3.810960 3.395476 2.524468 15 O 5.048296 4.295137 3.854227 4.878418 6.101881 16 C 3.315618 3.164551 2.186500 2.901499 4.335859 17 C 3.202708 2.636048 3.022912 3.399236 4.142102 18 H 3.537812 3.769599 2.464501 2.909023 4.436705 19 H 3.225058 2.813051 3.686701 3.680183 3.962652 20 C 4.559292 4.171292 2.915839 4.040187 5.630875 21 O 5.358819 5.113258 3.308107 4.579188 6.423373 22 C 4.403148 3.501253 3.939320 4.611369 5.363377 23 O 5.133907 4.042575 5.002366 5.574005 5.996652 6 7 8 9 10 6 H 0.000000 7 C 3.866749 0.000000 8 H 4.868830 1.093957 0.000000 9 H 4.210224 1.099721 1.753183 0.000000 10 C 3.319594 1.558502 2.214343 2.180037 0.000000 11 H 4.229496 2.206363 2.367444 2.889403 1.094032 12 H 3.411400 2.180604 2.928301 2.276774 1.096991 13 H 2.501717 3.546375 4.228475 4.215209 2.220227 14 H 4.288684 2.220526 2.509545 2.563947 3.541538 15 O 5.860052 3.813291 3.310901 4.831834 3.588190 16 C 3.795024 3.296540 3.473520 4.361698 2.850274 17 C 4.416425 3.033794 2.958767 4.101558 3.274716 18 H 3.572301 4.133573 4.462889 5.140761 3.562666 19 H 4.616248 3.653874 3.649621 4.629026 4.107957 20 C 4.898092 3.785051 3.673717 4.823736 3.093082 21 O 5.273785 4.557600 4.520517 5.502100 3.523797 22 C 5.665422 3.397991 2.842144 4.426214 3.710347 23 O 6.649942 3.946949 3.156050 4.837657 4.576214 11 12 13 14 15 11 H 0.000000 12 H 1.754432 0.000000 13 H 2.525649 2.542015 0.000000 14 H 4.239176 4.189320 4.895598 0.000000 15 O 2.933353 4.587629 4.169842 4.780332 0.000000 16 C 2.855089 3.862436 2.578668 3.916209 2.334393 17 C 3.365017 4.354285 3.733093 3.041996 2.332091 18 H 3.684241 4.451572 2.593364 4.534596 3.250176 19 H 4.359953 5.139044 4.439346 2.950057 3.294606 20 C 2.542614 4.044238 2.988991 4.903524 1.388075 21 O 2.813684 4.259601 2.982337 5.942312 2.268349 22 C 3.414929 4.785138 4.554965 3.737137 1.411875 23 O 4.278696 5.600055 5.691723 3.973714 2.276075 16 17 18 19 20 16 C 0.000000 17 C 1.395988 0.000000 18 H 1.082924 2.173196 0.000000 19 H 2.188469 1.081668 2.571282 0.000000 20 C 1.493905 2.322404 2.214629 3.306720 0.000000 21 O 2.444180 3.496970 2.840286 4.454018 1.202482 22 C 2.316760 1.470220 3.258398 2.220281 2.280886 23 O 3.496040 2.435792 4.404972 2.846925 3.414300 21 22 23 21 O 0.000000 22 C 3.424788 0.000000 23 O 4.493026 1.202425 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596713 -0.645451 -0.735722 2 6 0 1.732894 -1.405506 0.037275 3 6 0 1.362755 1.303969 0.003626 4 6 0 2.432625 0.764762 -0.727229 5 1 0 3.539987 -1.062722 -1.083418 6 1 0 3.265799 1.392414 -1.037528 7 6 0 1.259156 -0.866953 1.375022 8 1 0 0.348916 -1.372415 1.710748 9 1 0 2.045386 -1.146809 2.091198 10 6 0 1.100707 0.683472 1.376904 11 1 0 0.121432 0.983527 1.761473 12 1 0 1.846093 1.120896 2.052515 13 1 0 1.185575 2.376791 -0.056580 14 1 0 1.721117 -2.489410 -0.068916 15 8 0 -2.281390 0.093087 0.333843 16 6 0 -0.451578 0.629058 -1.012972 17 6 0 -0.590649 -0.759912 -1.027200 18 1 0 -0.193967 1.188812 -1.903498 19 1 0 -0.329878 -1.378719 -1.875188 20 6 0 -1.545813 1.166437 -0.149476 21 8 0 -1.787304 2.300768 0.168230 22 6 0 -1.748107 -1.105118 -0.188945 23 8 0 -2.236640 -2.168969 0.085615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2393046 0.7483027 0.5861670 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.9514540956 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.12D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001606 0.003721 -0.004523 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.646266058 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0094 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 0.006487021 0.019403597 0.019998192 2 6 -0.007856678 -0.009339473 0.001239423 3 6 -0.007617753 0.003875694 -0.000032785 4 6 0.008505138 -0.016201887 0.021300734 5 1 -0.008515701 -0.004809086 -0.018178043 6 1 -0.008284226 0.003705926 -0.018058294 7 6 -0.004059522 0.003216926 -0.003947193 8 1 0.000259771 0.000011183 -0.000246945 9 1 -0.000971145 -0.000436914 0.000303893 10 6 -0.003949481 -0.003758997 -0.003215867 11 1 0.000646548 0.000223641 0.000519074 12 1 -0.000716505 0.000524367 -0.000009975 13 1 0.000794042 -0.000057049 0.001312555 14 1 0.002079715 0.000048499 0.001263034 15 8 0.002524644 -0.000054831 0.002094206 16 6 0.005356424 0.005022095 -0.009003456 17 6 0.006163146 0.002460392 -0.008942097 18 1 0.001729647 0.002355408 0.002285820 19 1 0.002260460 -0.003728009 0.004015586 20 6 0.002813710 0.000438282 0.004656638 21 8 -0.001513915 -0.000234148 -0.002244275 22 6 0.005037090 -0.003371819 0.006566906 23 8 -0.001172432 0.000706203 -0.001677130 ------------------------------------------------------------------- Cartesian Forces: Max 0.021300734 RMS 0.006809160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011208625 RMS 0.002915953 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04039 -0.00225 0.00134 0.00619 0.00652 Eigenvalues --- 0.00950 0.01179 0.01336 0.01628 0.01945 Eigenvalues --- 0.02236 0.02422 0.02498 0.02631 0.03113 Eigenvalues --- 0.03123 0.03218 0.03759 0.03907 0.04033 Eigenvalues --- 0.04132 0.04262 0.04349 0.04740 0.04842 Eigenvalues --- 0.05115 0.05779 0.06414 0.06890 0.06908 Eigenvalues --- 0.07229 0.07583 0.09518 0.10155 0.11133 Eigenvalues --- 0.13462 0.13966 0.16736 0.17474 0.19391 Eigenvalues --- 0.20075 0.21020 0.21281 0.22071 0.23930 Eigenvalues --- 0.24347 0.25028 0.25548 0.27783 0.27925 Eigenvalues --- 0.28435 0.28955 0.29027 0.29292 0.29438 Eigenvalues --- 0.29497 0.29560 0.29593 0.29783 0.29950 Eigenvalues --- 0.31817 0.75127 0.75935 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 R2 1 -0.65556 -0.55645 0.14488 -0.13882 -0.11223 A14 D79 D71 D80 D29 1 0.10472 -0.10405 0.10135 -0.09808 0.09360 RFO step: Lambda0=7.023730548D-04 Lambda=-2.81272581D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.06219467 RMS(Int)= 0.00269722 Iteration 2 RMS(Cart)= 0.00426954 RMS(Int)= 0.00052792 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00052791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61943 0.00228 0.00000 0.01404 0.01355 2.63297 R2 2.68294 -0.00708 0.00000 -0.03528 -0.03535 2.64759 R3 2.05692 -0.00020 0.00000 -0.00095 -0.00095 2.05596 R4 2.86842 -0.00037 0.00000 -0.00207 -0.00197 2.86646 R5 2.05821 -0.00029 0.00000 -0.00118 -0.00118 2.05703 R6 4.98141 -0.01101 0.00000 -0.22451 -0.22461 4.75680 R7 2.65203 0.00016 0.00000 -0.00911 -0.00869 2.64334 R8 2.89047 0.00022 0.00000 -0.00992 -0.00998 2.88048 R9 2.05795 -0.00022 0.00000 -0.00088 -0.00088 2.05707 R10 4.13189 -0.00939 0.00000 0.11006 0.11015 4.24203 R11 2.05660 -0.00024 0.00000 -0.00031 -0.00031 2.05629 R12 2.06728 -0.00029 0.00000 0.00069 0.00069 2.06797 R13 2.07817 -0.00032 0.00000 -0.00113 -0.00113 2.07704 R14 2.94514 0.00111 0.00000 0.00438 0.00442 2.94956 R15 2.06742 -0.00035 0.00000 -0.00073 -0.00073 2.06669 R16 2.07301 -0.00029 0.00000 0.00123 0.00123 2.07424 R17 2.62308 -0.00017 0.00000 0.00735 0.00757 2.63065 R18 2.66806 0.00039 0.00000 -0.00732 -0.00762 2.66044 R19 2.63803 0.00115 0.00000 -0.00701 -0.00688 2.63116 R20 2.04643 -0.00011 0.00000 -0.00307 -0.00307 2.04336 R21 2.82307 -0.00033 0.00000 -0.00909 -0.00866 2.81441 R22 2.04406 -0.00041 0.00000 -0.00125 -0.00125 2.04281 R23 2.77831 -0.00039 0.00000 0.00602 0.00562 2.78393 R24 2.27236 -0.00056 0.00000 -0.00044 -0.00044 2.27192 R25 2.27225 -0.00042 0.00000 -0.00031 -0.00031 2.27194 A1 2.05927 0.00175 0.00000 0.01514 0.01450 2.07377 A2 2.10364 0.00033 0.00000 -0.00205 -0.00363 2.10001 A3 2.07470 0.00023 0.00000 0.01277 0.01128 2.08598 A4 2.08452 0.00006 0.00000 -0.00763 -0.00740 2.07712 A5 2.09214 0.00098 0.00000 0.00226 0.00187 2.09401 A6 1.76178 -0.00647 0.00000 -0.02364 -0.02378 1.73800 A7 2.02155 0.00059 0.00000 0.00721 0.00735 2.02890 A8 1.56469 0.00251 0.00000 0.03734 0.03744 1.60213 A9 1.76688 0.00051 0.00000 -0.01577 -0.01587 1.75101 A10 2.02896 0.00073 0.00000 0.01495 0.01414 2.04310 A11 2.06433 0.00125 0.00000 0.01811 0.01670 2.08103 A12 1.84612 -0.00561 0.00000 -0.05575 -0.05520 1.79092 A13 2.00578 0.00022 0.00000 0.01036 0.00990 2.01568 A14 1.72142 0.00305 0.00000 -0.01493 -0.01553 1.70589 A15 1.71467 -0.00076 0.00000 0.00233 0.00281 1.71747 A16 2.06333 0.00131 0.00000 0.00558 0.00599 2.06932 A17 2.07449 0.00034 0.00000 0.02142 0.01978 2.09426 A18 2.10659 0.00044 0.00000 -0.00455 -0.00652 2.10008 A19 1.94574 -0.00019 0.00000 -0.00099 -0.00077 1.94497 A20 1.83436 0.00025 0.00000 0.00574 0.00551 1.83987 A21 1.96682 -0.00004 0.00000 0.00121 0.00120 1.96802 A22 1.85192 -0.00029 0.00000 -0.00267 -0.00267 1.84925 A23 1.95486 0.00026 0.00000 -0.00098 -0.00114 1.95372 A24 1.90187 0.00000 0.00000 -0.00218 -0.00203 1.89984 A25 1.96607 0.00009 0.00000 0.00451 0.00431 1.97038 A26 1.93659 -0.00001 0.00000 0.00304 0.00284 1.93943 A27 1.84915 -0.00007 0.00000 -0.00452 -0.00423 1.84492 A28 1.94365 0.00025 0.00000 0.00389 0.00407 1.94772 A29 1.90535 0.00009 0.00000 -0.00352 -0.00361 1.90174 A30 1.85705 -0.00040 0.00000 -0.00457 -0.00460 1.85245 A31 1.90408 0.00098 0.00000 -0.00052 -0.00056 1.90353 A32 1.97635 -0.00128 0.00000 -0.04280 -0.04305 1.93330 A33 1.59619 0.00140 0.00000 -0.00492 -0.00463 1.59157 A34 1.80084 -0.00297 0.00000 -0.01697 -0.01669 1.78414 A35 2.12894 0.00098 0.00000 0.02733 0.02723 2.15616 A36 1.86589 0.00053 0.00000 0.00494 0.00343 1.86932 A37 2.05288 0.00032 0.00000 0.01354 0.01282 2.06571 A38 1.72314 0.00237 0.00000 0.05813 0.05790 1.78103 A39 1.53475 -0.00062 0.00000 0.00724 0.00658 1.54133 A40 1.98908 -0.00482 0.00000 -0.09820 -0.09865 1.89043 A41 2.15698 0.00161 0.00000 0.01553 0.01473 2.17171 A42 1.88203 -0.00025 0.00000 -0.00231 -0.00090 1.88114 A43 2.09723 0.00047 0.00000 0.00517 0.00392 2.10115 A44 1.88731 -0.00081 0.00000 -0.00207 -0.00142 1.88590 A45 2.13060 0.00015 0.00000 -0.00292 -0.00325 2.12735 A46 2.26418 0.00064 0.00000 0.00489 0.00456 2.26874 A47 1.88516 -0.00045 0.00000 -0.00030 -0.00090 1.88426 A48 2.10930 -0.00008 0.00000 0.00312 0.00342 2.11271 A49 2.28867 0.00053 0.00000 -0.00287 -0.00257 2.28610 D1 -0.62347 0.00324 0.00000 0.00903 0.00894 -0.61453 D2 2.96704 -0.00098 0.00000 0.00265 0.00257 2.96961 D3 1.04945 0.00240 0.00000 0.03712 0.03710 1.08656 D4 2.19487 0.01121 0.00000 0.10038 0.10029 2.29517 D5 -0.49781 0.00700 0.00000 0.09399 0.09392 -0.40388 D6 -2.41539 0.01037 0.00000 0.12847 0.12845 -2.28694 D7 -0.05926 -0.00023 0.00000 0.02162 0.02160 -0.03765 D8 2.78905 0.00753 0.00000 0.10346 0.10460 2.89366 D9 -2.88308 -0.00808 0.00000 -0.06535 -0.06617 -2.94925 D10 -0.03477 -0.00032 0.00000 0.01649 0.01683 -0.01794 D11 2.79801 -0.00349 0.00000 -0.01774 -0.01765 2.78036 D12 -1.48643 -0.00378 0.00000 -0.01816 -0.01809 -1.50452 D13 0.58247 -0.00365 0.00000 -0.01657 -0.01646 0.56601 D14 -0.77492 0.00066 0.00000 -0.01265 -0.01270 -0.78763 D15 1.22382 0.00037 0.00000 -0.01307 -0.01314 1.21068 D16 -2.99047 0.00050 0.00000 -0.01148 -0.01151 -3.00198 D17 1.01102 0.00253 0.00000 -0.01107 -0.01075 1.00027 D18 3.00977 0.00224 0.00000 -0.01149 -0.01119 2.99857 D19 -1.20452 0.00237 0.00000 -0.00990 -0.00956 -1.21408 D20 -0.86324 -0.00109 0.00000 -0.03799 -0.03889 -0.90213 D21 1.29531 0.00058 0.00000 -0.01766 -0.01759 1.27772 D22 -2.85353 -0.00036 0.00000 -0.03163 -0.03041 -2.88394 D23 1.23041 -0.00116 0.00000 -0.04008 -0.04119 1.18921 D24 -2.89423 0.00052 0.00000 -0.01975 -0.01990 -2.91413 D25 -0.75989 -0.00042 0.00000 -0.03372 -0.03272 -0.79260 D26 -3.02310 0.00004 0.00000 -0.02598 -0.02719 -3.05029 D27 -0.86455 0.00172 0.00000 -0.00565 -0.00590 -0.87045 D28 1.26979 0.00078 0.00000 -0.01961 -0.01872 1.25107 D29 0.73372 -0.00268 0.00000 -0.04077 -0.04093 0.69279 D30 -2.10899 -0.01057 0.00000 -0.12874 -0.12881 -2.23780 D31 -3.05334 0.00080 0.00000 0.02993 0.03049 -3.02285 D32 0.38713 -0.00709 0.00000 -0.05804 -0.05738 0.32975 D33 -1.15562 -0.00326 0.00000 0.00451 0.00496 -1.15066 D34 2.28486 -0.01115 0.00000 -0.08347 -0.08292 2.20194 D35 -0.70447 0.00305 0.00000 0.03557 0.03575 -0.66872 D36 -2.89705 0.00265 0.00000 0.02453 0.02469 -2.87236 D37 1.37757 0.00317 0.00000 0.03093 0.03106 1.40863 D38 3.06100 -0.00069 0.00000 -0.03555 -0.03545 3.02555 D39 0.86842 -0.00109 0.00000 -0.04659 -0.04651 0.82191 D40 -1.14015 -0.00057 0.00000 -0.04019 -0.04014 -1.18029 D41 1.25768 -0.00145 0.00000 -0.03328 -0.03316 1.22452 D42 -0.93490 -0.00185 0.00000 -0.04433 -0.04422 -0.97912 D43 -2.94347 -0.00133 0.00000 -0.03792 -0.03785 -2.98132 D44 1.07729 0.00103 0.00000 -0.04028 -0.03919 1.03809 D45 -1.12142 -0.00042 0.00000 -0.05408 -0.05343 -1.17485 D46 3.08772 -0.00067 0.00000 -0.06409 -0.06293 3.02479 D47 -1.02609 0.00088 0.00000 -0.03130 -0.03124 -1.05733 D48 3.05839 -0.00057 0.00000 -0.04510 -0.04547 3.01292 D49 0.98434 -0.00083 0.00000 -0.05511 -0.05497 0.92937 D50 -3.06663 0.00010 0.00000 -0.03906 -0.03848 -3.10511 D51 1.01785 -0.00135 0.00000 -0.05286 -0.05271 0.96514 D52 -1.05620 -0.00160 0.00000 -0.06287 -0.06221 -1.11841 D53 0.07058 -0.00009 0.00000 -0.01302 -0.01261 0.05797 D54 2.25933 0.00017 0.00000 -0.00239 -0.00215 2.25717 D55 -1.97849 -0.00012 0.00000 -0.00787 -0.00762 -1.98611 D56 -2.14011 -0.00001 0.00000 -0.01185 -0.01161 -2.15172 D57 0.04864 0.00025 0.00000 -0.00122 -0.00116 0.04749 D58 2.09401 -0.00003 0.00000 -0.00669 -0.00662 2.08739 D59 2.09955 0.00019 0.00000 -0.00661 -0.00639 2.09316 D60 -1.99489 0.00045 0.00000 0.00402 0.00407 -1.99082 D61 0.05047 0.00017 0.00000 -0.00146 -0.00140 0.04908 D62 -0.02302 -0.00011 0.00000 -0.01187 -0.01181 -0.03483 D63 -3.11898 0.00035 0.00000 -0.00990 -0.00989 -3.12887 D64 0.02216 -0.00024 0.00000 0.00721 0.00727 0.02943 D65 -3.12956 0.00028 0.00000 0.00317 0.00318 -3.12638 D66 -0.10289 -0.00013 0.00000 0.03635 0.03755 -0.06534 D67 -1.73190 -0.00128 0.00000 -0.01463 -0.01420 -1.74611 D68 1.96980 -0.00448 0.00000 -0.04702 -0.04643 1.92336 D69 1.77328 0.00138 0.00000 0.01360 0.01394 1.78722 D70 0.14427 0.00023 0.00000 -0.03738 -0.03782 0.10645 D71 -2.43722 -0.00298 0.00000 -0.06976 -0.07005 -2.50726 D72 -2.07417 0.00379 0.00000 0.07573 0.07658 -1.99759 D73 2.58000 0.00264 0.00000 0.02475 0.02482 2.60483 D74 -0.00148 -0.00057 0.00000 -0.00763 -0.00741 -0.00889 D75 -2.07319 0.00308 0.00000 0.06676 0.06683 -2.00636 D76 1.01812 0.00255 0.00000 0.06430 0.06441 1.08253 D77 0.01508 0.00042 0.00000 0.01217 0.01197 0.02706 D78 3.10639 -0.00010 0.00000 0.00970 0.00955 3.11595 D79 2.48663 0.00302 0.00000 0.07783 0.07785 2.56448 D80 -0.70524 0.00249 0.00000 0.07536 0.07543 -0.62982 D81 1.88147 0.00087 0.00000 0.02101 0.02109 1.90256 D82 -1.24858 0.00029 0.00000 0.02556 0.02568 -1.22290 D83 -0.01236 0.00052 0.00000 0.00061 0.00039 -0.01197 D84 3.14078 -0.00006 0.00000 0.00516 0.00499 -3.13742 D85 -2.61657 -0.00300 0.00000 -0.03452 -0.03449 -2.65106 D86 0.53657 -0.00358 0.00000 -0.02997 -0.02989 0.50668 Item Value Threshold Converged? Maximum Force 0.011209 0.000450 NO RMS Force 0.002916 0.000300 NO Maximum Displacement 0.345012 0.001800 NO RMS Displacement 0.064943 0.001200 NO Predicted change in Energy=-1.260693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569413 -0.738750 -0.587438 2 6 0 1.616092 -1.456139 0.132177 3 6 0 1.487684 1.282695 0.145525 4 6 0 2.520778 0.661251 -0.563809 5 1 0 3.454783 -1.237876 -0.975600 6 1 0 3.371337 1.241105 -0.916479 7 6 0 1.119939 -0.900204 1.453407 8 1 0 0.153911 -1.332479 1.731734 9 1 0 1.837549 -1.253787 2.207119 10 6 0 1.089653 0.660136 1.478731 11 1 0 0.120812 1.038499 1.816730 12 1 0 1.828348 1.019436 2.206776 13 1 0 1.373031 2.363224 0.080263 14 1 0 1.533809 -2.533722 0.002016 15 8 0 -2.171388 0.123740 0.301138 16 6 0 -0.335146 0.688247 -1.021949 17 6 0 -0.467030 -0.697321 -1.059896 18 1 0 -0.014674 1.281246 -1.867439 19 1 0 -0.175198 -1.316371 -1.896671 20 6 0 -1.439463 1.210190 -0.169813 21 8 0 -1.697159 2.338555 0.155443 22 6 0 -1.631496 -1.061187 -0.234112 23 8 0 -2.112729 -2.132804 0.021782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393310 0.000000 3 C 2.406992 2.741874 0.000000 4 C 1.401045 2.405450 1.398796 0.000000 5 H 1.087970 2.157683 3.388168 2.156066 0.000000 6 H 2.161290 3.384625 2.162805 1.088144 2.481089 7 C 2.508404 1.516865 2.571156 2.910267 3.386089 8 H 3.400842 2.170679 3.336787 3.853120 4.270172 9 H 2.934354 2.096514 3.287296 3.436890 3.570071 10 C 2.900970 2.562999 1.524286 2.494010 3.901286 11 H 3.864490 3.361070 2.172763 3.401340 4.908600 12 H 3.383494 3.236894 2.105734 2.878176 4.227088 13 H 3.391077 3.827441 1.088553 2.151480 4.291441 14 H 2.154497 1.088531 3.819393 3.391477 2.514974 15 O 4.899862 4.107258 3.841380 4.801403 5.927720 16 C 3.265208 3.120532 2.244788 2.892563 4.251548 17 C 3.073258 2.517188 3.032228 3.319460 3.959788 18 H 3.520837 3.761799 2.511793 2.917595 4.379325 19 H 3.095259 2.710070 3.700119 3.599416 3.745838 20 C 4.477037 4.066561 2.944976 4.017471 5.531362 21 O 5.312750 5.037645 3.355319 4.595831 6.372804 22 C 4.228054 3.291957 3.920101 4.507424 5.143079 23 O 4.923107 3.791327 4.964264 5.442338 5.726505 6 7 8 9 10 6 H 0.000000 7 C 3.907730 0.000000 8 H 4.897774 1.094321 0.000000 9 H 4.281805 1.099121 1.751233 0.000000 10 C 3.358665 1.560839 2.215884 2.180137 0.000000 11 H 4.251751 2.211069 2.372732 2.890357 1.093643 12 H 3.490655 2.180465 2.925903 2.273242 1.097641 13 H 2.499175 3.549583 4.227509 4.221618 2.221829 14 H 4.297611 2.224006 2.517743 2.567678 3.546645 15 O 5.783847 3.634421 3.094220 4.647786 3.508395 16 C 3.748972 3.281437 3.450403 4.349595 2.878236 17 C 4.302455 2.979315 2.929538 4.036597 3.272702 18 H 3.517244 4.132080 4.451295 5.143845 3.578012 19 H 4.481001 3.615742 3.643336 4.571231 4.110932 20 C 4.868496 3.693121 3.552448 4.739176 3.068662 21 O 5.295570 4.484452 4.403140 5.441365 3.512052 22 C 5.549280 3.231722 2.669425 4.246290 3.647114 23 O 6.506809 3.744194 2.949934 4.599245 4.492045 11 12 13 14 15 11 H 0.000000 12 H 1.751621 0.000000 13 H 2.517591 2.556391 0.000000 14 H 4.248589 4.191975 4.900210 0.000000 15 O 2.896202 4.520134 4.198450 4.569471 0.000000 16 C 2.896320 3.900648 2.634063 3.862976 2.332598 17 C 3.410807 4.345935 3.748696 2.916056 2.330535 18 H 3.694642 4.479341 2.624870 4.521796 3.270162 19 H 4.407083 5.129178 4.454739 2.829782 3.299857 20 C 2.531855 4.045138 3.049942 4.784010 1.392079 21 O 2.784787 4.286868 3.071209 5.848229 2.269697 22 C 3.418365 4.717780 4.566465 3.499039 1.407845 23 O 4.274074 5.499355 5.689307 3.668564 2.274527 16 17 18 19 20 16 C 0.000000 17 C 1.392347 0.000000 18 H 1.081297 2.184371 0.000000 19 H 2.192992 1.081009 2.602736 0.000000 20 C 1.489321 2.318722 2.217432 3.311180 0.000000 21 O 2.442304 3.493824 2.835614 4.459374 1.202250 22 C 2.315541 1.473194 3.281594 2.224865 2.280386 23 O 3.493924 2.436999 4.430206 2.846234 3.415495 21 22 23 21 O 0.000000 22 C 3.422617 0.000000 23 O 4.492618 1.202261 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.517007 -0.660864 -0.709922 2 6 0 1.615779 -1.399255 0.054197 3 6 0 1.394872 1.333645 0.035972 4 6 0 2.421687 0.736917 -0.703080 5 1 0 3.403949 -1.135638 -1.124170 6 1 0 3.238470 1.339753 -1.094885 7 6 0 1.149987 -0.841122 1.385514 8 1 0 0.210123 -1.301424 1.705382 9 1 0 1.906471 -1.159485 2.116570 10 6 0 1.067603 0.717532 1.391238 11 1 0 0.099555 1.068099 1.760077 12 1 0 1.819953 1.111910 2.086400 13 1 0 1.241209 2.408665 -0.039304 14 1 0 1.565458 -2.480767 -0.058491 15 8 0 -2.214453 0.055157 0.343285 16 6 0 -0.448433 0.661579 -1.054727 17 6 0 -0.534423 -0.728034 -1.069337 18 1 0 -0.179662 1.252637 -1.919375 19 1 0 -0.252712 -1.349049 -1.908122 20 6 0 -1.537740 1.158560 -0.169009 21 8 0 -1.821514 2.282264 0.150625 22 6 0 -1.654646 -1.118669 -0.195951 23 8 0 -2.089404 -2.201975 0.091910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2257543 0.7836866 0.6085474 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.6399820632 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.56D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001490 0.004647 -0.002668 Ang= 0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.658081299 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0093 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 0.006709929 0.000293271 0.018356599 2 6 -0.006286279 -0.002005087 -0.002369872 3 6 -0.007807999 0.001838822 -0.000377030 4 6 0.007491235 -0.000985588 0.017647925 5 1 -0.008086501 -0.002917998 -0.015031303 6 1 -0.007689934 0.001834454 -0.015141683 7 6 -0.002799859 0.002720845 -0.002283839 8 1 0.000477155 -0.000122501 -0.000130453 9 1 -0.000890381 -0.000299114 0.000460509 10 6 -0.002707546 -0.002917829 -0.002104550 11 1 0.000400311 0.000042060 0.000484364 12 1 -0.000729301 0.000375412 0.000162463 13 1 0.001248747 -0.000086331 0.001103972 14 1 0.001949190 0.000081214 0.001129314 15 8 0.002285600 -0.000122741 0.001845198 16 6 0.003170376 0.004968357 -0.006288212 17 6 0.006237600 -0.000424027 -0.006793561 18 1 0.001758126 0.001966447 0.001632752 19 1 0.001265346 -0.002779320 0.002883561 20 6 0.003115863 0.000104659 0.003948871 21 8 -0.001713067 -0.000032634 -0.002093243 22 6 0.003427286 -0.001972984 0.004166163 23 8 -0.000825895 0.000440613 -0.001207947 ------------------------------------------------------------------- Cartesian Forces: Max 0.018356599 RMS 0.005065239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009327441 RMS 0.002356819 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04033 0.00028 0.00205 0.00619 0.00657 Eigenvalues --- 0.00962 0.01148 0.01285 0.01763 0.01908 Eigenvalues --- 0.02206 0.02356 0.02481 0.02583 0.03076 Eigenvalues --- 0.03105 0.03196 0.03704 0.03873 0.03921 Eigenvalues --- 0.04050 0.04242 0.04309 0.04699 0.04798 Eigenvalues --- 0.05072 0.05741 0.06217 0.06867 0.06889 Eigenvalues --- 0.07231 0.07564 0.09453 0.10149 0.11099 Eigenvalues --- 0.13406 0.13854 0.16696 0.17419 0.19413 Eigenvalues --- 0.20054 0.21195 0.21360 0.22187 0.23875 Eigenvalues --- 0.24357 0.25009 0.25547 0.27787 0.27918 Eigenvalues --- 0.28435 0.28956 0.29025 0.29293 0.29434 Eigenvalues --- 0.29496 0.29560 0.29599 0.29782 0.29941 Eigenvalues --- 0.31921 0.75127 0.75933 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 R2 1 -0.65116 -0.56001 0.14558 -0.13903 -0.11960 D79 D71 A14 D80 D69 1 -0.10250 0.10234 0.10169 -0.09701 0.09632 RFO step: Lambda0=2.852809570D-04 Lambda=-2.17290263D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08395234 RMS(Int)= 0.00817182 Iteration 2 RMS(Cart)= 0.00941955 RMS(Int)= 0.00130711 Iteration 3 RMS(Cart)= 0.00013214 RMS(Int)= 0.00129791 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00129791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 -0.00249 0.00000 -0.03272 -0.03240 2.60057 R2 2.64759 0.00341 0.00000 0.03962 0.04086 2.68846 R3 2.05596 0.00012 0.00000 -0.00163 -0.00163 2.05433 R4 2.86646 0.00070 0.00000 -0.00342 -0.00380 2.86266 R5 2.05703 -0.00036 0.00000 0.00025 0.00025 2.05727 R6 4.75680 -0.00869 0.00000 -0.17707 -0.17735 4.57944 R7 2.64334 -0.00003 0.00000 -0.01316 -0.01228 2.63106 R8 2.88048 0.00087 0.00000 -0.00559 -0.00648 2.87401 R9 2.05707 -0.00029 0.00000 -0.00049 -0.00049 2.05657 R10 4.24203 -0.00748 0.00000 -0.02074 -0.02025 4.22178 R11 2.05629 -0.00013 0.00000 -0.00319 -0.00319 2.05310 R12 2.06797 -0.00040 0.00000 0.00031 0.00031 2.06828 R13 2.07704 -0.00017 0.00000 -0.00159 -0.00159 2.07545 R14 2.94956 0.00104 0.00000 -0.00786 -0.00948 2.94008 R15 2.06669 -0.00019 0.00000 0.00129 0.00129 2.06798 R16 2.07424 -0.00026 0.00000 -0.00155 -0.00155 2.07269 R17 2.63065 -0.00024 0.00000 0.00249 0.00259 2.63324 R18 2.66044 -0.00001 0.00000 -0.00334 -0.00365 2.65680 R19 2.63116 0.00238 0.00000 0.00954 0.01008 2.64124 R20 2.04336 0.00033 0.00000 0.00087 0.00087 2.04422 R21 2.81441 -0.00044 0.00000 -0.00231 -0.00194 2.81246 R22 2.04281 -0.00030 0.00000 -0.00171 -0.00171 2.04110 R23 2.78393 -0.00030 0.00000 0.00346 0.00316 2.78710 R24 2.27192 -0.00023 0.00000 -0.00015 -0.00015 2.27177 R25 2.27194 -0.00032 0.00000 -0.00025 -0.00025 2.27169 A1 2.07377 0.00035 0.00000 -0.00412 -0.00683 2.06695 A2 2.10001 0.00039 0.00000 0.01515 0.00874 2.10876 A3 2.08598 0.00063 0.00000 0.02695 0.02068 2.10666 A4 2.07712 0.00102 0.00000 0.04575 0.04732 2.12444 A5 2.09401 -0.00029 0.00000 -0.01516 -0.01768 2.07633 A6 1.73800 -0.00465 0.00000 -0.09051 -0.09214 1.64586 A7 2.02890 0.00037 0.00000 -0.00690 -0.00784 2.02106 A8 1.60213 0.00217 0.00000 0.05042 0.05234 1.65446 A9 1.75101 0.00021 0.00000 -0.00836 -0.00902 1.74199 A10 2.04310 0.00064 0.00000 0.04469 0.04576 2.08886 A11 2.08103 0.00050 0.00000 -0.00100 -0.00421 2.07683 A12 1.79092 -0.00471 0.00000 -0.10711 -0.10764 1.68327 A13 2.01568 0.00031 0.00000 -0.00147 -0.00263 2.01305 A14 1.70589 0.00275 0.00000 0.03596 0.03740 1.74330 A15 1.71747 -0.00046 0.00000 -0.00132 -0.00198 1.71549 A16 2.06932 0.00001 0.00000 -0.00840 -0.01049 2.05883 A17 2.09426 -0.00008 0.00000 0.01052 0.00400 2.09826 A18 2.10008 0.00130 0.00000 0.03220 0.02574 2.12582 A19 1.94497 -0.00029 0.00000 -0.00455 -0.00414 1.94083 A20 1.83987 0.00012 0.00000 0.00860 0.00884 1.84871 A21 1.96802 0.00043 0.00000 -0.00336 -0.00439 1.96363 A22 1.84925 -0.00026 0.00000 -0.00795 -0.00810 1.84115 A23 1.95372 -0.00016 0.00000 0.00505 0.00538 1.95910 A24 1.89984 0.00015 0.00000 0.00231 0.00257 1.90241 A25 1.97038 0.00009 0.00000 0.00347 0.00188 1.97227 A26 1.93943 -0.00006 0.00000 0.00317 0.00365 1.94308 A27 1.84492 0.00020 0.00000 -0.00334 -0.00284 1.84208 A28 1.94772 -0.00004 0.00000 -0.00061 -0.00016 1.94756 A29 1.90174 0.00016 0.00000 0.00458 0.00505 1.90679 A30 1.85245 -0.00036 0.00000 -0.00811 -0.00835 1.84410 A31 1.90353 0.00083 0.00000 0.00171 0.00165 1.90518 A32 1.93330 -0.00083 0.00000 -0.03530 -0.03582 1.89748 A33 1.59157 0.00107 0.00000 0.01451 0.01504 1.60661 A34 1.78414 -0.00251 0.00000 -0.04110 -0.04156 1.74259 A35 2.15616 0.00094 0.00000 0.02544 0.02528 2.18145 A36 1.86932 0.00019 0.00000 -0.00040 -0.00178 1.86755 A37 2.06571 0.00017 0.00000 0.01298 0.01259 2.07830 A38 1.78103 0.00195 0.00000 0.04268 0.04151 1.82255 A39 1.54133 -0.00048 0.00000 -0.00563 -0.00655 1.53478 A40 1.89043 -0.00359 0.00000 -0.09529 -0.09526 1.79517 A41 2.17171 0.00180 0.00000 0.03388 0.03327 2.20498 A42 1.88114 -0.00060 0.00000 -0.00268 -0.00167 1.87947 A43 2.10115 -0.00003 0.00000 -0.00058 -0.00287 2.09828 A44 1.88590 -0.00040 0.00000 0.00007 0.00067 1.88656 A45 2.12735 -0.00010 0.00000 -0.00187 -0.00217 2.12518 A46 2.26874 0.00050 0.00000 0.00198 0.00168 2.27042 A47 1.88426 -0.00003 0.00000 0.00069 0.00029 1.88455 A48 2.11271 -0.00010 0.00000 0.00142 0.00163 2.11434 A49 2.28610 0.00013 0.00000 -0.00210 -0.00190 2.28420 D1 -0.61453 0.00215 0.00000 0.05675 0.05661 -0.55792 D2 2.96961 -0.00069 0.00000 -0.00125 -0.00124 2.96836 D3 1.08656 0.00223 0.00000 0.07418 0.07185 1.15840 D4 2.29517 0.00893 0.00000 0.24536 0.24522 2.54038 D5 -0.40388 0.00608 0.00000 0.18736 0.18736 -0.21652 D6 -2.28694 0.00900 0.00000 0.26279 0.26045 -2.02648 D7 -0.03765 -0.00005 0.00000 0.00443 0.00467 -0.03299 D8 2.89366 0.00662 0.00000 0.19070 0.19026 3.08391 D9 -2.94925 -0.00674 0.00000 -0.18108 -0.18210 -3.13134 D10 -0.01794 -0.00007 0.00000 0.00519 0.00349 -0.01444 D11 2.78036 -0.00199 0.00000 -0.04788 -0.04788 2.73248 D12 -1.50452 -0.00237 0.00000 -0.05465 -0.05452 -1.55904 D13 0.56601 -0.00188 0.00000 -0.04826 -0.04824 0.51777 D14 -0.78763 0.00058 0.00000 0.00529 0.00522 -0.78240 D15 1.21068 0.00020 0.00000 -0.00148 -0.00141 1.20927 D16 -3.00198 0.00069 0.00000 0.00490 0.00487 -2.99711 D17 1.00027 0.00198 0.00000 0.02073 0.02063 1.02090 D18 2.99857 0.00160 0.00000 0.01396 0.01400 3.01257 D19 -1.21408 0.00209 0.00000 0.02034 0.02028 -1.19380 D20 -0.90213 -0.00230 0.00000 -0.06905 -0.06843 -0.97055 D21 1.27772 -0.00035 0.00000 -0.03073 -0.03030 1.24742 D22 -2.88394 -0.00116 0.00000 -0.04950 -0.04769 -2.93163 D23 1.18921 -0.00142 0.00000 -0.02356 -0.02396 1.16526 D24 -2.91413 0.00054 0.00000 0.01475 0.01417 -2.89996 D25 -0.79260 -0.00028 0.00000 -0.00402 -0.00322 -0.79582 D26 -3.05029 -0.00054 0.00000 -0.02058 -0.02143 -3.07172 D27 -0.87045 0.00142 0.00000 0.01774 0.01670 -0.85375 D28 1.25107 0.00060 0.00000 -0.00104 -0.00068 1.25039 D29 0.69279 -0.00210 0.00000 -0.06691 -0.06691 0.62588 D30 -2.23780 -0.00862 0.00000 -0.25110 -0.25281 -2.49061 D31 -3.02285 0.00064 0.00000 0.00950 0.01026 -3.01259 D32 0.32975 -0.00588 0.00000 -0.17468 -0.17564 0.15411 D33 -1.15066 -0.00281 0.00000 -0.06274 -0.06060 -1.21126 D34 2.20194 -0.00933 0.00000 -0.24693 -0.24650 1.95543 D35 -0.66872 0.00205 0.00000 0.06122 0.06118 -0.60753 D36 -2.87236 0.00209 0.00000 0.05675 0.05694 -2.81542 D37 1.40863 0.00243 0.00000 0.06661 0.06657 1.47520 D38 3.02555 -0.00063 0.00000 -0.01175 -0.01200 3.01355 D39 0.82191 -0.00060 0.00000 -0.01623 -0.01625 0.80567 D40 -1.18029 -0.00026 0.00000 -0.00637 -0.00661 -1.18690 D41 1.22452 -0.00162 0.00000 -0.02864 -0.02872 1.19580 D42 -0.97912 -0.00159 0.00000 -0.03311 -0.03296 -1.01208 D43 -2.98132 -0.00125 0.00000 -0.02325 -0.02333 -3.00465 D44 1.03809 0.00137 0.00000 0.03601 0.03510 1.07320 D45 -1.17485 0.00006 0.00000 0.01151 0.01112 -1.16373 D46 3.02479 -0.00003 0.00000 0.00031 0.00052 3.02531 D47 -1.05733 0.00111 0.00000 0.00703 0.00638 -1.05095 D48 3.01292 -0.00020 0.00000 -0.01747 -0.01761 2.99531 D49 0.92937 -0.00029 0.00000 -0.02867 -0.02821 0.90116 D50 -3.10511 0.00024 0.00000 0.00035 0.00041 -3.10470 D51 0.96514 -0.00107 0.00000 -0.02415 -0.02358 0.94156 D52 -1.11841 -0.00116 0.00000 -0.03535 -0.03418 -1.15259 D53 0.05797 0.00009 0.00000 -0.00676 -0.00659 0.05138 D54 2.25717 0.00005 0.00000 -0.00022 -0.00030 2.25688 D55 -1.98611 -0.00032 0.00000 -0.00768 -0.00750 -1.99362 D56 -2.15172 0.00026 0.00000 -0.00200 -0.00182 -2.15354 D57 0.04749 0.00022 0.00000 0.00453 0.00448 0.05197 D58 2.08739 -0.00015 0.00000 -0.00293 -0.00273 2.08466 D59 2.09316 0.00059 0.00000 0.00336 0.00336 2.09652 D60 -1.99082 0.00055 0.00000 0.00989 0.00966 -1.98116 D61 0.04908 0.00018 0.00000 0.00243 0.00246 0.05153 D62 -0.03483 -0.00016 0.00000 -0.01698 -0.01711 -0.05194 D63 -3.12887 -0.00009 0.00000 -0.02067 -0.02077 3.13355 D64 0.02943 0.00001 0.00000 0.00746 0.00753 0.03696 D65 -3.12638 0.00020 0.00000 0.00807 0.00825 -3.11813 D66 -0.06534 -0.00014 0.00000 0.00781 0.00857 -0.05677 D67 -1.74611 -0.00145 0.00000 -0.02544 -0.02498 -1.77108 D68 1.92336 -0.00349 0.00000 -0.08046 -0.08028 1.84308 D69 1.78722 0.00118 0.00000 0.01388 0.01402 1.80124 D70 0.10645 -0.00013 0.00000 -0.01937 -0.01952 0.08693 D71 -2.50726 -0.00218 0.00000 -0.07439 -0.07483 -2.58209 D72 -1.99759 0.00309 0.00000 0.07275 0.07334 -1.92424 D73 2.60483 0.00178 0.00000 0.03949 0.03980 2.64462 D74 -0.00889 -0.00026 0.00000 -0.01553 -0.01551 -0.02439 D75 -2.00636 0.00225 0.00000 0.07857 0.07842 -1.92794 D76 1.08253 0.00215 0.00000 0.08251 0.08234 1.16487 D77 0.02706 0.00026 0.00000 0.02036 0.02038 0.04744 D78 3.11595 0.00015 0.00000 0.02430 0.02430 3.14025 D79 2.56448 0.00239 0.00000 0.08137 0.08146 2.64594 D80 -0.62982 0.00228 0.00000 0.08531 0.08539 -0.54443 D81 1.90256 0.00049 0.00000 0.00968 0.00978 1.91233 D82 -1.22290 0.00028 0.00000 0.00894 0.00892 -1.21398 D83 -0.01197 0.00018 0.00000 0.00564 0.00558 -0.00639 D84 -3.13742 -0.00003 0.00000 0.00490 0.00472 -3.13270 D85 -2.65106 -0.00244 0.00000 -0.05916 -0.05868 -2.70974 D86 0.50668 -0.00265 0.00000 -0.05990 -0.05954 0.44714 Item Value Threshold Converged? Maximum Force 0.009327 0.000450 NO RMS Force 0.002357 0.000300 NO Maximum Displacement 0.440039 0.001800 NO RMS Displacement 0.090539 0.001200 NO Predicted change in Energy=-1.697930D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476674 -0.756029 -0.594269 2 6 0 1.565773 -1.441147 0.176898 3 6 0 1.483500 1.288339 0.214549 4 6 0 2.454993 0.666173 -0.564940 5 1 0 3.221925 -1.287820 -1.180443 6 1 0 3.194919 1.235947 -1.120146 7 6 0 1.070456 -0.893595 1.499637 8 1 0 0.097640 -1.319252 1.764867 9 1 0 1.770263 -1.264723 2.260394 10 6 0 1.062198 0.661812 1.534769 11 1 0 0.096312 1.051830 1.870174 12 1 0 1.794774 1.010759 2.272728 13 1 0 1.372494 2.369348 0.155583 14 1 0 1.462739 -2.516342 0.040794 15 8 0 -2.053671 0.095845 0.304715 16 6 0 -0.262366 0.715442 -1.056205 17 6 0 -0.354442 -0.678803 -1.089658 18 1 0 0.080638 1.334232 -1.874521 19 1 0 -0.030255 -1.322470 -1.894158 20 6 0 -1.374304 1.204511 -0.196310 21 8 0 -1.678445 2.325836 0.112467 22 6 0 -1.489367 -1.073535 -0.234459 23 8 0 -1.929591 -2.158677 0.037169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376163 0.000000 3 C 2.412471 2.730984 0.000000 4 C 1.422670 2.404544 1.392297 0.000000 5 H 1.087106 2.146793 3.406569 2.187491 0.000000 6 H 2.181832 3.391647 2.170970 1.086456 2.524631 7 C 2.526028 1.514856 2.565715 2.934672 3.459344 8 H 3.397432 2.166084 3.335210 3.863551 4.293832 9 H 2.984441 2.100927 3.284180 3.489946 3.734596 10 C 2.922981 2.553397 1.520859 2.519657 3.979680 11 H 3.874011 3.352825 2.172861 3.412021 4.954764 12 H 3.436015 3.233695 2.100010 2.933767 4.386868 13 H 3.398451 3.815453 1.088292 2.142839 4.310480 14 H 2.128397 1.088663 3.808703 3.388198 2.468891 15 O 4.696583 3.934344 3.733866 4.627054 5.652622 16 C 3.143398 3.084398 2.234071 2.761849 4.021042 17 C 2.875168 2.423336 2.991426 3.158673 3.628987 18 H 3.427714 3.757216 2.516812 2.792645 4.150251 19 H 2.880149 2.617377 3.681632 3.449345 3.329754 20 C 4.339599 3.972763 2.888404 3.884483 5.320296 21 O 5.221339 4.971847 3.329372 4.505404 6.224448 22 C 3.994966 3.104551 3.823349 4.323630 4.810101 23 O 4.667045 3.570987 4.854129 5.250418 5.364615 6 7 8 9 10 6 H 0.000000 7 C 3.988929 0.000000 8 H 4.944237 1.094487 0.000000 9 H 4.439712 1.098280 1.745334 0.000000 10 C 3.453506 1.555825 2.215385 2.177022 0.000000 11 H 4.310137 2.207019 2.373420 2.884581 1.094325 12 H 3.677324 2.179190 2.926968 2.275648 1.096821 13 H 2.496661 3.541822 4.221471 4.218402 2.216781 14 H 4.292774 2.217074 2.503786 2.566660 3.534552 15 O 5.556776 3.488122 2.960183 4.505364 3.397351 16 C 3.496832 3.301172 3.496860 4.364913 2.910411 17 C 4.033009 2.963261 2.960213 4.010052 3.269821 18 H 3.205852 4.162679 4.504044 5.167874 3.610937 19 H 4.188835 3.593513 3.661260 4.528300 4.109545 20 C 4.661788 3.640760 3.518837 4.692634 3.037713 21 O 5.143624 4.454821 4.378535 5.422112 3.507569 22 C 5.297234 3.097121 2.564424 4.109262 3.556976 23 O 6.254875 3.569247 2.792712 4.408039 4.375930 11 12 13 14 15 11 H 0.000000 12 H 1.745998 0.000000 13 H 2.510840 2.550762 0.000000 14 H 4.236226 4.187149 4.887871 0.000000 15 O 2.826127 4.418220 4.114567 4.388430 0.000000 16 C 2.967407 3.924389 2.622328 3.824110 2.333405 17 C 3.458161 4.333519 3.718085 2.820747 2.330609 18 H 3.755362 4.499175 2.619481 4.517251 3.292104 19 H 4.452361 5.112497 4.449568 2.720000 3.307699 20 C 2.540941 4.022032 3.004259 4.685059 1.393451 21 O 2.803995 4.296441 3.051554 5.772249 2.269496 22 C 3.385416 4.627727 4.493977 3.297330 1.405916 23 O 4.215631 5.377169 5.605426 3.411134 2.273730 16 17 18 19 20 16 C 0.000000 17 C 1.397682 0.000000 18 H 1.081756 2.204000 0.000000 19 H 2.215654 1.080104 2.659088 0.000000 20 C 1.488292 2.320573 2.224877 3.327880 0.000000 21 O 2.442221 3.496562 2.832980 4.478081 1.202172 22 C 2.319749 1.474867 3.309390 2.223865 2.281269 23 O 3.497951 2.437388 4.460493 2.834915 3.416707 21 22 23 21 O 0.000000 22 C 3.422256 0.000000 23 O 4.492172 1.202128 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407610 -0.615647 -0.732802 2 6 0 1.568645 -1.349442 0.074358 3 6 0 1.332987 1.371057 0.114672 4 6 0 2.306345 0.803100 -0.702940 5 1 0 3.157861 -1.105736 -1.348218 6 1 0 2.989930 1.412571 -1.287443 7 6 0 1.096253 -0.827594 1.415741 8 1 0 0.160568 -1.307124 1.719790 9 1 0 1.845849 -1.156501 2.147960 10 6 0 1.001042 0.724919 1.450834 11 1 0 0.028727 1.060315 1.824546 12 1 0 1.741502 1.116727 2.158804 13 1 0 1.158471 2.443871 0.059959 14 1 0 1.521513 -2.429089 -0.057277 15 8 0 -2.124284 -0.020072 0.346606 16 6 0 -0.426876 0.696813 -1.085058 17 6 0 -0.440846 -0.700489 -1.114493 18 1 0 -0.152550 1.332034 -1.916584 19 1 0 -0.113008 -1.326720 -1.931182 20 6 0 -1.529566 1.124117 -0.181454 21 8 0 -1.884350 2.227136 0.139003 22 6 0 -1.516438 -1.156876 -0.214466 23 8 0 -1.883091 -2.264576 0.074803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2015346 0.8341252 0.6439660 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.6546609300 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.005273 0.002778 -0.015290 Ang= -1.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.672966836 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0093 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 0.012978813 0.019140593 0.009790897 2 6 -0.010797510 -0.009367968 0.000542795 3 6 -0.002776712 0.003753943 -0.003169691 4 6 0.009143335 -0.016016774 0.013079267 5 1 -0.006191297 0.000240199 -0.008022302 6 1 -0.006623728 0.001394052 -0.007883978 7 6 0.000945866 0.001993727 -0.001835051 8 1 0.000524816 0.000132095 -0.000749669 9 1 -0.000210338 -0.000517163 0.000377841 10 6 -0.001112275 -0.001498090 -0.002063087 11 1 0.000531762 0.000339490 -0.000670823 12 1 0.000037197 0.000288952 0.000581682 13 1 0.000880599 0.000133004 0.000823925 14 1 0.000877023 -0.000243140 0.001373724 15 8 0.001626657 0.000049885 0.002661004 16 6 -0.001933558 -0.002522952 -0.003726969 17 6 0.000262740 0.002964427 -0.002422524 18 1 0.000110953 0.000697720 0.001791419 19 1 0.000069934 -0.000568042 0.001225695 20 6 0.001913006 -0.000653851 0.001162551 21 8 -0.001261841 -0.000027480 -0.001689917 22 6 0.001734945 0.000536632 -0.000828749 23 8 -0.000730388 -0.000249261 -0.000348040 ------------------------------------------------------------------- Cartesian Forces: Max 0.019140593 RMS 0.004934951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011184086 RMS 0.001645037 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04064 0.00048 0.00255 0.00607 0.00659 Eigenvalues --- 0.00926 0.01129 0.01265 0.01502 0.01826 Eigenvalues --- 0.02211 0.02364 0.02457 0.02740 0.02961 Eigenvalues --- 0.03035 0.03137 0.03331 0.03774 0.03982 Eigenvalues --- 0.04032 0.04222 0.04272 0.04641 0.04770 Eigenvalues --- 0.04985 0.05235 0.05913 0.06705 0.06884 Eigenvalues --- 0.07226 0.07519 0.09321 0.10159 0.11034 Eigenvalues --- 0.13278 0.13604 0.16592 0.17298 0.19411 Eigenvalues --- 0.19995 0.21099 0.21470 0.22311 0.23730 Eigenvalues --- 0.24373 0.24977 0.25529 0.27768 0.27879 Eigenvalues --- 0.28434 0.28950 0.29020 0.29292 0.29419 Eigenvalues --- 0.29494 0.29560 0.29598 0.29786 0.29928 Eigenvalues --- 0.31999 0.75127 0.75930 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 R2 1 -0.64634 -0.55151 0.15916 -0.15066 -0.11525 D71 D79 D80 A14 D29 1 0.10521 -0.10520 -0.10022 0.10006 0.09647 RFO step: Lambda0=7.669965223D-05 Lambda=-1.02998788D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05252371 RMS(Int)= 0.00319172 Iteration 2 RMS(Cart)= 0.00257389 RMS(Int)= 0.00170326 Iteration 3 RMS(Cart)= 0.00001247 RMS(Int)= 0.00170320 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00170320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60057 0.00783 0.00000 0.06056 0.06094 2.66151 R2 2.68846 -0.01118 0.00000 -0.09149 -0.09062 2.59784 R3 2.05433 -0.00004 0.00000 -0.00305 -0.00305 2.05129 R4 2.86266 -0.00181 0.00000 -0.00335 -0.00419 2.85847 R5 2.05727 -0.00001 0.00000 -0.00249 -0.00249 2.05479 R6 4.57944 -0.00107 0.00000 -0.18093 -0.18015 4.39930 R7 2.63106 0.00014 0.00000 0.00358 0.00404 2.63510 R8 2.87401 -0.00106 0.00000 0.00124 0.00072 2.87472 R9 2.05657 0.00000 0.00000 -0.00058 -0.00058 2.05600 R10 4.22178 0.00050 0.00000 -0.08094 -0.08122 4.14057 R11 2.05310 0.00025 0.00000 -0.00074 -0.00074 2.05236 R12 2.06828 -0.00070 0.00000 -0.00041 -0.00041 2.06787 R13 2.07545 0.00030 0.00000 0.00039 0.00039 2.07584 R14 2.94008 0.00031 0.00000 0.00946 0.00767 2.94775 R15 2.06798 -0.00055 0.00000 -0.00093 -0.00093 2.06704 R16 2.07269 0.00051 0.00000 0.00202 0.00202 2.07471 R17 2.63324 -0.00024 0.00000 0.00267 0.00286 2.63610 R18 2.65680 0.00003 0.00000 -0.00156 -0.00158 2.65521 R19 2.64124 -0.00294 0.00000 -0.00701 -0.00622 2.63502 R20 2.04422 -0.00092 0.00000 -0.00161 -0.00161 2.04261 R21 2.81246 -0.00086 0.00000 -0.00503 -0.00490 2.80756 R22 2.04110 -0.00055 0.00000 -0.00112 -0.00112 2.03998 R23 2.78710 -0.00121 0.00000 0.00135 0.00115 2.78825 R24 2.27177 -0.00014 0.00000 -0.00065 -0.00065 2.27112 R25 2.27169 0.00041 0.00000 0.00061 0.00061 2.27231 A1 2.06695 0.00100 0.00000 0.02953 0.02805 2.09499 A2 2.10876 0.00010 0.00000 -0.01918 -0.02718 2.08157 A3 2.10666 -0.00092 0.00000 -0.00286 -0.01043 2.09623 A4 2.12444 -0.00249 0.00000 -0.05695 -0.05479 2.06964 A5 2.07633 0.00191 0.00000 0.03235 0.03122 2.10755 A6 1.64586 -0.00111 0.00000 -0.00481 -0.00620 1.63967 A7 2.02106 0.00068 0.00000 0.01508 0.01395 2.03501 A8 1.65446 0.00084 0.00000 0.00333 0.00298 1.65744 A9 1.74199 -0.00009 0.00000 0.02527 0.02551 1.76750 A10 2.08886 -0.00097 0.00000 -0.03144 -0.03070 2.05817 A11 2.07683 0.00070 0.00000 0.02369 0.02310 2.09992 A12 1.68327 -0.00017 0.00000 -0.00142 -0.00189 1.68138 A13 2.01305 0.00038 0.00000 0.00437 0.00383 2.01688 A14 1.74330 0.00013 0.00000 -0.01364 -0.01396 1.72934 A15 1.71549 -0.00019 0.00000 0.02289 0.02364 1.73913 A16 2.05883 0.00200 0.00000 0.02472 0.02382 2.08266 A17 2.09826 0.00028 0.00000 0.05323 0.04441 2.14268 A18 2.12582 -0.00217 0.00000 -0.07380 -0.07984 2.04598 A19 1.94083 -0.00063 0.00000 -0.01075 -0.01062 1.93021 A20 1.84871 0.00041 0.00000 0.01192 0.01190 1.86061 A21 1.96363 -0.00012 0.00000 0.01033 0.00998 1.97361 A22 1.84115 -0.00009 0.00000 -0.00499 -0.00498 1.83617 A23 1.95910 0.00020 0.00000 -0.01008 -0.01014 1.94896 A24 1.90241 0.00028 0.00000 0.00433 0.00440 1.90681 A25 1.97227 0.00024 0.00000 0.01045 0.01056 1.98283 A26 1.94308 -0.00055 0.00000 -0.00906 -0.00909 1.93399 A27 1.84208 0.00003 0.00000 0.00881 0.00873 1.85082 A28 1.94756 0.00017 0.00000 -0.00340 -0.00308 1.94448 A29 1.90679 0.00015 0.00000 -0.00229 -0.00279 1.90400 A30 1.84410 -0.00005 0.00000 -0.00475 -0.00471 1.83939 A31 1.90518 -0.00077 0.00000 -0.00399 -0.00438 1.90080 A32 1.89748 0.00002 0.00000 -0.01072 -0.01086 1.88662 A33 1.60661 0.00007 0.00000 0.01950 0.01925 1.62586 A34 1.74259 -0.00075 0.00000 -0.01985 -0.01952 1.72306 A35 2.18145 0.00004 0.00000 0.00926 0.00990 2.19134 A36 1.86755 0.00035 0.00000 0.00401 0.00313 1.87067 A37 2.07830 -0.00006 0.00000 -0.00941 -0.00919 2.06910 A38 1.82255 0.00062 0.00000 0.04551 0.04589 1.86844 A39 1.53478 0.00023 0.00000 0.01511 0.01447 1.54925 A40 1.79517 -0.00155 0.00000 -0.06088 -0.06100 1.73417 A41 2.20498 -0.00016 0.00000 0.00497 0.00425 2.20923 A42 1.87947 0.00047 0.00000 -0.00306 -0.00266 1.87682 A43 2.09828 -0.00005 0.00000 -0.00439 -0.00423 2.09405 A44 1.88656 -0.00006 0.00000 -0.00155 -0.00171 1.88486 A45 2.12518 0.00000 0.00000 0.00078 0.00079 2.12597 A46 2.27042 0.00006 0.00000 0.00153 0.00154 2.27196 A47 1.88455 -0.00004 0.00000 0.00168 0.00106 1.88561 A48 2.11434 -0.00022 0.00000 -0.00042 -0.00011 2.11423 A49 2.28420 0.00025 0.00000 -0.00134 -0.00104 2.28316 D1 -0.55792 -0.00029 0.00000 -0.02556 -0.02533 -0.58325 D2 2.96836 -0.00075 0.00000 -0.00075 -0.00087 2.96750 D3 1.15840 -0.00040 0.00000 -0.03416 -0.03406 1.12434 D4 2.54038 0.00457 0.00000 0.17138 0.17217 2.71256 D5 -0.21652 0.00410 0.00000 0.19619 0.19663 -0.01989 D6 -2.02648 0.00445 0.00000 0.16278 0.16344 -1.86304 D7 -0.03299 0.00010 0.00000 0.02134 0.02123 -0.01176 D8 3.08391 0.00489 0.00000 0.20758 0.21559 -2.98369 D9 -3.13134 -0.00477 0.00000 -0.17493 -0.17753 2.97431 D10 -0.01444 0.00001 0.00000 0.01131 0.01684 0.00239 D11 2.73248 -0.00076 0.00000 -0.00487 -0.00543 2.72705 D12 -1.55904 -0.00095 0.00000 -0.00939 -0.00997 -1.56901 D13 0.51777 -0.00042 0.00000 0.00915 0.00887 0.52664 D14 -0.78240 -0.00002 0.00000 -0.02472 -0.02448 -0.80688 D15 1.20927 -0.00021 0.00000 -0.02924 -0.02902 1.18025 D16 -2.99711 0.00032 0.00000 -0.01069 -0.01018 -3.00729 D17 1.02090 0.00045 0.00000 0.00854 0.00903 1.02993 D18 3.01257 0.00026 0.00000 0.00403 0.00449 3.01706 D19 -1.19380 0.00079 0.00000 0.02257 0.02333 -1.17048 D20 -0.97055 0.00193 0.00000 0.02827 0.02631 -0.94424 D21 1.24742 0.00192 0.00000 0.04470 0.04392 1.29133 D22 -2.93163 0.00178 0.00000 0.03821 0.03765 -2.89398 D23 1.16526 -0.00064 0.00000 -0.02969 -0.02965 1.13560 D24 -2.89996 -0.00065 0.00000 -0.01326 -0.01205 -2.91201 D25 -0.79582 -0.00079 0.00000 -0.01975 -0.01832 -0.81414 D26 -3.07172 0.00025 0.00000 -0.00871 -0.00947 -3.08119 D27 -0.85375 0.00024 0.00000 0.00772 0.00813 -0.84562 D28 1.25039 0.00009 0.00000 0.00123 0.00186 1.25225 D29 0.62588 0.00031 0.00000 -0.00650 -0.00672 0.61916 D30 -2.49061 -0.00459 0.00000 -0.19778 -0.19219 -2.68280 D31 -3.01259 0.00067 0.00000 -0.01266 -0.01403 -3.02662 D32 0.15411 -0.00422 0.00000 -0.20394 -0.19950 -0.04540 D33 -1.21126 0.00052 0.00000 0.01909 0.01868 -1.19259 D34 1.95543 -0.00438 0.00000 -0.17219 -0.16680 1.78864 D35 -0.60753 0.00001 0.00000 0.00400 0.00412 -0.60342 D36 -2.81542 0.00004 0.00000 0.00762 0.00731 -2.80811 D37 1.47520 0.00035 0.00000 0.01269 0.01243 1.48763 D38 3.01355 -0.00045 0.00000 0.00415 0.00518 3.01873 D39 0.80567 -0.00042 0.00000 0.00778 0.00837 0.81404 D40 -1.18690 -0.00011 0.00000 0.01285 0.01350 -1.17340 D41 1.19580 -0.00041 0.00000 -0.01612 -0.01559 1.18021 D42 -1.01208 -0.00038 0.00000 -0.01250 -0.01240 -1.02448 D43 -3.00465 -0.00008 0.00000 -0.00743 -0.00728 -3.01192 D44 1.07320 -0.00102 0.00000 -0.04042 -0.03933 1.03387 D45 -1.16373 -0.00110 0.00000 -0.05622 -0.05562 -1.21935 D46 3.02531 -0.00095 0.00000 -0.04808 -0.04749 2.97782 D47 -1.05095 0.00001 0.00000 -0.00395 -0.00372 -1.05467 D48 2.99531 -0.00008 0.00000 -0.01975 -0.02002 2.97530 D49 0.90116 0.00007 0.00000 -0.01161 -0.01189 0.88928 D50 -3.10470 -0.00038 0.00000 -0.01128 -0.01045 -3.11515 D51 0.94156 -0.00046 0.00000 -0.02709 -0.02675 0.91481 D52 -1.15259 -0.00031 0.00000 -0.01895 -0.01861 -1.17120 D53 0.05138 -0.00039 0.00000 -0.00899 -0.00927 0.04210 D54 2.25688 -0.00080 0.00000 -0.01561 -0.01562 2.24126 D55 -1.99362 -0.00067 0.00000 -0.02483 -0.02487 -2.01848 D56 -2.15354 0.00040 0.00000 0.00539 0.00528 -2.14825 D57 0.05197 -0.00001 0.00000 -0.00123 -0.00106 0.05090 D58 2.08466 0.00012 0.00000 -0.01045 -0.01031 2.07434 D59 2.09652 0.00022 0.00000 0.01475 0.01460 2.11112 D60 -1.98116 -0.00019 0.00000 0.00813 0.00825 -1.97291 D61 0.05153 -0.00006 0.00000 -0.00110 -0.00100 0.05053 D62 -0.05194 -0.00081 0.00000 -0.05489 -0.05484 -0.10677 D63 3.13355 -0.00094 0.00000 -0.07142 -0.07137 3.06218 D64 0.03696 0.00079 0.00000 0.05030 0.05041 0.08737 D65 -3.11813 0.00053 0.00000 0.04502 0.04518 -3.07296 D66 -0.05677 0.00054 0.00000 0.01682 0.01734 -0.03942 D67 -1.77108 -0.00018 0.00000 -0.04007 -0.04007 -1.81116 D68 1.84308 -0.00075 0.00000 -0.03299 -0.03278 1.81031 D69 1.80124 0.00067 0.00000 0.03929 0.03977 1.84101 D70 0.08693 -0.00005 0.00000 -0.01760 -0.01765 0.06928 D71 -2.58209 -0.00062 0.00000 -0.01051 -0.01036 -2.59245 D72 -1.92424 0.00123 0.00000 0.04215 0.04265 -1.88160 D73 2.64462 0.00051 0.00000 -0.01474 -0.01477 2.62985 D74 -0.02439 -0.00006 0.00000 -0.00766 -0.00748 -0.03187 D75 -1.92794 0.00072 0.00000 0.05706 0.05716 -1.87078 D76 1.16487 0.00087 0.00000 0.07540 0.07551 1.24038 D77 0.04744 0.00055 0.00000 0.03854 0.03844 0.08588 D78 3.14025 0.00070 0.00000 0.05688 0.05679 -3.08614 D79 2.64594 0.00110 0.00000 0.04822 0.04825 2.69419 D80 -0.54443 0.00125 0.00000 0.06656 0.06660 -0.47783 D81 1.91233 -0.00025 0.00000 -0.00179 -0.00136 1.91097 D82 -1.21398 0.00004 0.00000 0.00417 0.00454 -1.20944 D83 -0.00639 -0.00045 0.00000 -0.02548 -0.02576 -0.03216 D84 -3.13270 -0.00016 0.00000 -0.01952 -0.01986 3.13062 D85 -2.70974 -0.00093 0.00000 -0.02190 -0.02174 -2.73148 D86 0.44714 -0.00064 0.00000 -0.01594 -0.01584 0.43130 Item Value Threshold Converged? Maximum Force 0.011184 0.000450 NO RMS Force 0.001645 0.000300 NO Maximum Displacement 0.218556 0.001800 NO RMS Displacement 0.053295 0.001200 NO Predicted change in Energy=-7.329310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.471994 -0.736757 -0.560213 2 6 0 1.513982 -1.464815 0.171751 3 6 0 1.482210 1.297408 0.210912 4 6 0 2.459092 0.637649 -0.533980 5 1 0 3.122113 -1.262027 -1.252843 6 1 0 3.079265 1.243874 -1.187748 7 6 0 1.021106 -0.896726 1.484160 8 1 0 0.033444 -1.298226 1.730640 9 1 0 1.691574 -1.281807 2.264454 10 6 0 1.033879 0.662722 1.518712 11 1 0 0.065735 1.063094 1.833141 12 1 0 1.749536 0.999177 2.280287 13 1 0 1.389745 2.380200 0.158700 14 1 0 1.408684 -2.538484 0.035853 15 8 0 -1.938100 0.080944 0.379527 16 6 0 -0.213808 0.722826 -1.051732 17 6 0 -0.281364 -0.669663 -1.078882 18 1 0 0.105255 1.352687 -1.870160 19 1 0 0.027901 -1.313083 -1.888642 20 6 0 -1.316893 1.198776 -0.177678 21 8 0 -1.666511 2.317029 0.090021 22 6 0 -1.389531 -1.078261 -0.194547 23 8 0 -1.816453 -2.168857 0.077906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408413 0.000000 3 C 2.390007 2.762684 0.000000 4 C 1.374718 2.410736 1.394434 0.000000 5 H 1.085495 2.157933 3.373806 2.136616 0.000000 6 H 2.164597 3.411062 2.123605 1.086064 2.507113 7 C 2.511996 1.512637 2.578371 2.914618 3.469706 8 H 3.392607 2.156358 3.338534 3.841860 4.294457 9 H 2.980752 2.108184 3.303516 3.479171 3.797133 10 C 2.889403 2.563439 1.521238 2.499081 3.968236 11 H 3.841574 3.353799 2.166317 3.392996 4.926554 12 H 3.406443 3.251565 2.107775 2.924769 4.413618 13 H 3.376910 3.847044 1.087986 2.158655 4.273098 14 H 2.175349 1.087345 3.840588 3.393507 2.495179 15 O 4.582650 3.788062 3.634107 4.525452 5.483973 16 C 3.096047 3.044330 2.191094 2.723916 3.886960 17 C 2.802588 2.328007 2.939920 3.084815 3.459019 18 H 3.418069 3.753963 2.495982 2.799501 4.039708 19 H 2.840857 2.544932 3.652096 3.398700 3.159271 20 C 4.271802 3.902650 2.827669 3.834043 5.188093 21 O 5.184173 4.942122 3.311901 4.497811 6.127304 22 C 3.893805 2.951946 3.749013 4.227466 4.637747 23 O 4.566058 3.405331 4.786843 5.150842 5.194485 6 7 8 9 10 6 H 0.000000 7 C 3.994656 0.000000 8 H 4.925067 1.094272 0.000000 9 H 4.496938 1.098487 1.742016 0.000000 10 C 3.441840 1.559883 2.211584 2.184008 0.000000 11 H 4.270809 2.208034 2.363765 2.885818 1.093831 12 H 3.722273 2.181485 2.919785 2.281776 1.097890 13 H 2.441031 3.554009 4.223904 4.235044 2.219460 14 H 4.312108 2.223326 2.510344 2.574088 3.547826 15 O 5.383558 3.306501 2.759457 4.310983 3.235563 16 C 3.336813 3.252492 3.447808 4.318116 2.857886 17 C 3.868760 2.883950 2.896137 3.930026 3.201969 18 H 3.053238 4.141269 4.471942 5.152864 3.580900 19 H 4.042290 3.540565 3.619317 4.474036 4.065201 20 C 4.510929 3.552334 3.420542 4.600889 2.948088 21 O 5.030581 4.415329 4.318744 5.381126 3.474190 22 C 5.133117 2.943158 2.404077 3.947318 3.440813 23 O 6.100546 3.412860 2.629001 4.227778 4.268273 11 12 13 14 15 11 H 0.000000 12 H 1.743333 0.000000 13 H 2.508291 2.556913 0.000000 14 H 4.243244 4.203417 4.920254 0.000000 15 O 2.663263 4.249082 4.050912 4.263857 0.000000 16 C 2.918290 3.877297 2.604498 3.801508 2.331029 17 C 3.406289 4.265395 3.691324 2.755247 2.331339 18 H 3.714817 4.478263 2.611890 4.524713 3.294499 19 H 4.415804 5.068584 4.436954 2.666805 3.309541 20 C 2.444067 3.935024 2.972339 4.630495 1.394964 21 O 2.758894 4.266541 3.057680 5.747675 2.271046 22 C 3.288574 4.504919 4.450854 3.164703 1.405078 23 O 4.131464 5.253875 5.565981 3.246522 2.273186 16 17 18 19 20 16 C 0.000000 17 C 1.394391 0.000000 18 H 1.080904 2.205787 0.000000 19 H 2.214446 1.079512 2.666957 0.000000 20 C 1.485697 2.318525 2.216008 3.323449 0.000000 21 O 2.440375 3.493608 2.812725 4.468093 1.201825 22 C 2.315384 1.475478 3.309317 2.221309 2.278258 23 O 3.493764 2.437671 4.459731 2.828657 3.414065 21 22 23 21 O 0.000000 22 C 3.418434 0.000000 23 O 4.488407 1.202453 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400671 -0.533852 -0.676863 2 6 0 1.518069 -1.344642 0.062909 3 6 0 1.274257 1.405944 0.148070 4 6 0 2.282403 0.834890 -0.627804 5 1 0 3.073891 -0.996916 -1.391458 6 1 0 2.839377 1.496906 -1.284348 7 6 0 1.011982 -0.835857 1.394480 8 1 0 0.063913 -1.316239 1.654921 9 1 0 1.727231 -1.179323 2.154167 10 6 0 0.905221 0.719216 1.454356 11 1 0 -0.083727 1.038720 1.795479 12 1 0 1.609459 1.098816 2.206232 13 1 0 1.097436 2.478974 0.115586 14 1 0 1.492903 -2.421118 -0.088368 15 8 0 -2.037496 -0.074125 0.368127 16 6 0 -0.399895 0.720422 -1.088120 17 6 0 -0.360452 -0.672564 -1.136711 18 1 0 -0.148522 1.385109 -1.902586 19 1 0 -0.020465 -1.278081 -1.963211 20 6 0 -1.516809 1.096561 -0.183509 21 8 0 -1.945617 2.180305 0.109760 22 6 0 -1.413992 -1.178765 -0.236239 23 8 0 -1.749415 -2.303051 0.027133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2059593 0.8757419 0.6668750 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.0177177663 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.34D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.007045 0.009012 -0.011901 Ang= -1.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676829774 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0091 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 -0.000142627 -0.026865227 0.004783858 2 6 -0.000387380 0.016676966 -0.006115076 3 6 -0.010733125 -0.006204817 0.004792318 4 6 0.003892910 0.022679830 0.003302517 5 1 -0.000552909 -0.000498709 -0.003157157 6 1 0.001852079 -0.004437989 -0.004631828 7 6 0.000961949 -0.001000461 0.002840518 8 1 0.001462137 -0.000063331 0.000808406 9 1 0.000203285 0.000504944 0.000469050 10 6 0.001362813 0.001408766 0.001891936 11 1 0.001020959 -0.000261956 0.000664288 12 1 0.000038580 -0.000289558 0.000120747 13 1 0.000497484 -0.000643531 -0.000919954 14 1 0.000831034 0.000647719 -0.001105807 15 8 0.000627502 -0.000278215 0.000509251 16 6 0.002971963 0.009499942 0.001112417 17 6 0.001734647 -0.010358646 0.000950576 18 1 -0.000579944 0.000126707 -0.000317896 19 1 -0.001686903 0.000073269 -0.000764971 20 6 -0.000860263 -0.000224948 -0.001843940 21 8 -0.000367315 -0.000090196 -0.000267310 22 6 -0.001861063 -0.000601378 -0.002897467 23 8 -0.000285813 0.000200816 -0.000224475 ------------------------------------------------------------------- Cartesian Forces: Max 0.026865227 RMS 0.005505844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013825370 RMS 0.002136179 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04075 -0.00032 0.00191 0.00391 0.00664 Eigenvalues --- 0.00686 0.00992 0.01220 0.01659 0.01746 Eigenvalues --- 0.02179 0.02278 0.02363 0.02503 0.02938 Eigenvalues --- 0.03005 0.03129 0.03260 0.03760 0.04028 Eigenvalues --- 0.04057 0.04180 0.04247 0.04494 0.04716 Eigenvalues --- 0.04898 0.04982 0.06012 0.06881 0.07071 Eigenvalues --- 0.07466 0.07779 0.09335 0.10169 0.11016 Eigenvalues --- 0.13226 0.13532 0.16568 0.17345 0.19386 Eigenvalues --- 0.20051 0.21088 0.21639 0.22902 0.24023 Eigenvalues --- 0.24543 0.24972 0.25527 0.27753 0.27872 Eigenvalues --- 0.28435 0.28965 0.29021 0.29292 0.29427 Eigenvalues --- 0.29494 0.29562 0.29642 0.29797 0.29920 Eigenvalues --- 0.32302 0.75125 0.75928 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 R2 1 -0.64455 -0.55780 0.15025 -0.14594 -0.11341 D71 D79 A14 D69 D29 1 0.10704 -0.10362 0.10138 0.09846 0.09787 RFO step: Lambda0=1.304401852D-05 Lambda=-9.67155821D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.07062668 RMS(Int)= 0.00340720 Iteration 2 RMS(Cart)= 0.00337276 RMS(Int)= 0.00149615 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00149612 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00149612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66151 -0.00999 0.00000 -0.03585 -0.03559 2.62593 R2 2.59784 0.01383 0.00000 0.03520 0.03592 2.63376 R3 2.05129 0.00192 0.00000 0.00233 0.00233 2.05362 R4 2.85847 0.00309 0.00000 0.00765 0.00903 2.86750 R5 2.05479 -0.00059 0.00000 0.00045 0.00045 2.05524 R6 4.39930 0.00053 0.00000 -0.18047 -0.18181 4.21749 R7 2.63510 0.00431 0.00000 0.02532 0.02577 2.66087 R8 2.87472 0.00047 0.00000 -0.01622 -0.01749 2.85723 R9 2.05600 -0.00064 0.00000 -0.00187 -0.00187 2.05412 R10 4.14057 0.00049 0.00000 0.08937 0.09014 4.23071 R11 2.05236 0.00137 0.00000 -0.00028 -0.00028 2.05208 R12 2.06787 -0.00112 0.00000 -0.00271 -0.00271 2.06516 R13 2.07584 0.00028 0.00000 -0.00103 -0.00103 2.07481 R14 2.94775 -0.00026 0.00000 -0.00288 -0.00262 2.94513 R15 2.06704 -0.00080 0.00000 -0.00224 -0.00224 2.06480 R16 2.07471 0.00002 0.00000 0.00081 0.00081 2.07552 R17 2.63610 0.00017 0.00000 0.00749 0.00743 2.64353 R18 2.65521 -0.00015 0.00000 -0.00174 -0.00192 2.65330 R19 2.63502 0.00790 0.00000 0.02477 0.02398 2.65899 R20 2.04261 0.00014 0.00000 -0.00058 -0.00058 2.04203 R21 2.80756 -0.00046 0.00000 -0.00833 -0.00817 2.79939 R22 2.03998 0.00005 0.00000 0.00038 0.00038 2.04036 R23 2.78825 -0.00033 0.00000 0.00325 0.00317 2.79142 R24 2.27112 -0.00004 0.00000 -0.00023 -0.00023 2.27089 R25 2.27231 -0.00013 0.00000 -0.00081 -0.00081 2.27150 A1 2.09499 -0.00183 0.00000 -0.03189 -0.03171 2.06328 A2 2.08157 0.00103 0.00000 -0.03360 -0.03476 2.04682 A3 2.09623 0.00068 0.00000 0.05073 0.04646 2.14268 A4 2.06964 0.00259 0.00000 0.02863 0.02697 2.09661 A5 2.10755 -0.00337 0.00000 -0.02563 -0.02546 2.08209 A6 1.63967 0.00082 0.00000 0.01042 0.00891 1.64857 A7 2.03501 -0.00003 0.00000 -0.01695 -0.01656 2.01846 A8 1.65744 0.00340 0.00000 0.06693 0.06685 1.72430 A9 1.76750 -0.00191 0.00000 -0.03821 -0.03761 1.72989 A10 2.05817 0.00052 0.00000 0.01696 0.01740 2.07557 A11 2.09992 -0.00104 0.00000 -0.01343 -0.01429 2.08564 A12 1.68138 -0.00196 0.00000 -0.03489 -0.03457 1.64682 A13 2.01688 -0.00001 0.00000 0.00928 0.00970 2.02658 A14 1.72934 0.00431 0.00000 0.00569 0.00510 1.73444 A15 1.73913 -0.00113 0.00000 0.00379 0.00300 1.74213 A16 2.08266 -0.00295 0.00000 -0.00737 -0.00732 2.07534 A17 2.14268 -0.00473 0.00000 -0.11202 -0.11267 2.03001 A18 2.04598 0.00748 0.00000 0.10125 0.09529 2.14127 A19 1.93021 0.00034 0.00000 -0.00347 -0.00408 1.92613 A20 1.86061 -0.00008 0.00000 0.00525 0.00476 1.86537 A21 1.97361 0.00053 0.00000 -0.00094 0.00076 1.97437 A22 1.83617 -0.00019 0.00000 0.00127 0.00154 1.83771 A23 1.94896 -0.00098 0.00000 -0.00303 -0.00326 1.94570 A24 1.90681 0.00037 0.00000 0.00161 0.00080 1.90761 A25 1.98283 -0.00099 0.00000 -0.01980 -0.02100 1.96183 A26 1.93399 0.00074 0.00000 0.00537 0.00575 1.93974 A27 1.85082 0.00039 0.00000 0.00693 0.00730 1.85812 A28 1.94448 -0.00044 0.00000 0.00133 0.00124 1.94571 A29 1.90400 0.00074 0.00000 0.00862 0.00945 1.91345 A30 1.83939 -0.00035 0.00000 -0.00055 -0.00078 1.83861 A31 1.90080 0.00114 0.00000 0.00387 0.00286 1.90367 A32 1.88662 -0.00018 0.00000 -0.00524 -0.00608 1.88054 A33 1.62586 -0.00012 0.00000 -0.02430 -0.02400 1.60186 A34 1.72306 0.00160 0.00000 0.04043 0.04102 1.76408 A35 2.19134 0.00094 0.00000 0.00800 0.00804 2.19939 A36 1.87067 -0.00123 0.00000 0.00213 0.00189 1.87257 A37 2.06910 -0.00039 0.00000 -0.01388 -0.01369 2.05542 A38 1.86844 -0.00185 0.00000 -0.00445 -0.00609 1.86235 A39 1.54925 0.00015 0.00000 0.04281 0.04365 1.59290 A40 1.73417 0.00297 0.00000 0.00411 0.00464 1.73880 A41 2.20923 0.00156 0.00000 -0.01060 -0.01066 2.19857 A42 1.87682 -0.00098 0.00000 -0.00653 -0.00675 1.87007 A43 2.09405 -0.00111 0.00000 -0.00473 -0.00545 2.08859 A44 1.88486 0.00058 0.00000 -0.00461 -0.00512 1.87974 A45 2.12597 -0.00044 0.00000 0.00002 0.00009 2.12606 A46 2.27196 -0.00014 0.00000 0.00534 0.00542 2.27738 A47 1.88561 0.00046 0.00000 -0.00178 -0.00254 1.88306 A48 2.11423 -0.00039 0.00000 0.00250 0.00287 2.11710 A49 2.28316 -0.00007 0.00000 -0.00069 -0.00030 2.28286 D1 -0.58325 -0.00191 0.00000 -0.01597 -0.01668 -0.59993 D2 2.96750 0.00027 0.00000 0.02599 0.02649 2.99399 D3 1.12434 0.00282 0.00000 0.07084 0.07095 1.19529 D4 2.71256 -0.00112 0.00000 0.08825 0.08403 2.79659 D5 -0.01989 0.00107 0.00000 0.13021 0.12721 0.10732 D6 -1.86304 0.00361 0.00000 0.17505 0.17167 -1.69138 D7 -0.01176 -0.00013 0.00000 0.00252 0.00387 -0.00789 D8 -2.98369 0.00048 0.00000 0.12103 0.11351 -2.87018 D9 2.97431 -0.00090 0.00000 -0.11015 -0.11043 2.86389 D10 0.00239 -0.00029 0.00000 0.00836 -0.00079 0.00160 D11 2.72705 0.00286 0.00000 0.01618 0.01712 2.74416 D12 -1.56901 0.00276 0.00000 0.01882 0.01949 -1.54952 D13 0.52664 0.00349 0.00000 0.02374 0.02412 0.55075 D14 -0.80688 -0.00005 0.00000 -0.02665 -0.02711 -0.83399 D15 1.18025 -0.00015 0.00000 -0.02402 -0.02474 1.15551 D16 -3.00729 0.00057 0.00000 -0.01910 -0.02011 -3.02740 D17 1.02993 -0.00039 0.00000 -0.03778 -0.03825 0.99168 D18 3.01706 -0.00049 0.00000 -0.03515 -0.03588 2.98118 D19 -1.17048 0.00024 0.00000 -0.03022 -0.03125 -1.20173 D20 -0.94424 -0.00426 0.00000 -0.10180 -0.10225 -1.04649 D21 1.29133 -0.00293 0.00000 -0.09810 -0.09827 1.19306 D22 -2.89398 -0.00382 0.00000 -0.09498 -0.09491 -2.98889 D23 1.13560 -0.00110 0.00000 -0.06286 -0.06271 1.07290 D24 -2.91201 0.00023 0.00000 -0.05916 -0.05873 -2.97073 D25 -0.81414 -0.00066 0.00000 -0.05604 -0.05536 -0.86950 D26 -3.08119 -0.00059 0.00000 -0.07008 -0.07078 3.13121 D27 -0.84562 0.00074 0.00000 -0.06638 -0.06680 -0.91242 D28 1.25225 -0.00015 0.00000 -0.06326 -0.06344 1.18881 D29 0.61916 0.00198 0.00000 0.01637 0.01649 0.63565 D30 -2.68280 0.00029 0.00000 -0.11561 -0.12117 -2.80396 D31 -3.02662 0.00086 0.00000 0.04696 0.04799 -2.97863 D32 -0.04540 -0.00083 0.00000 -0.08502 -0.08966 -0.13506 D33 -1.19259 -0.00201 0.00000 0.02564 0.02665 -1.16593 D34 1.78864 -0.00370 0.00000 -0.10635 -0.11100 1.67764 D35 -0.60342 -0.00168 0.00000 -0.01402 -0.01444 -0.61786 D36 -2.80811 -0.00091 0.00000 -0.00454 -0.00428 -2.81239 D37 1.48763 -0.00108 0.00000 -0.01025 -0.01019 1.47744 D38 3.01873 -0.00030 0.00000 -0.03651 -0.03793 2.98080 D39 0.81404 0.00046 0.00000 -0.02703 -0.02777 0.78627 D40 -1.17340 0.00030 0.00000 -0.03274 -0.03368 -1.20709 D41 1.18021 -0.00133 0.00000 -0.04669 -0.04713 1.13309 D42 -1.02448 -0.00056 0.00000 -0.03721 -0.03697 -1.06145 D43 -3.01192 -0.00073 0.00000 -0.04292 -0.04288 -3.05480 D44 1.03387 0.00212 0.00000 -0.04733 -0.04675 0.98712 D45 -1.21935 0.00119 0.00000 -0.04308 -0.04283 -1.26218 D46 2.97782 0.00137 0.00000 -0.02992 -0.02943 2.94838 D47 -1.05467 0.00111 0.00000 -0.05752 -0.05741 -1.11208 D48 2.97530 0.00019 0.00000 -0.05327 -0.05349 2.92181 D49 0.88928 0.00037 0.00000 -0.04011 -0.04009 0.84919 D50 -3.11515 0.00023 0.00000 -0.06987 -0.06988 3.09815 D51 0.91481 -0.00069 0.00000 -0.06563 -0.06596 0.84885 D52 -1.17120 -0.00051 0.00000 -0.05246 -0.05256 -1.22377 D53 0.04210 0.00013 0.00000 0.00345 0.00377 0.04587 D54 2.24126 -0.00001 0.00000 -0.00405 -0.00410 2.23716 D55 -2.01848 -0.00024 0.00000 0.00126 0.00142 -2.01706 D56 -2.14825 0.00005 0.00000 0.01131 0.01126 -2.13700 D57 0.05090 -0.00010 0.00000 0.00381 0.00338 0.05428 D58 2.07434 -0.00033 0.00000 0.00912 0.00891 2.08325 D59 2.11112 0.00062 0.00000 0.01054 0.01078 2.12190 D60 -1.97291 0.00047 0.00000 0.00304 0.00291 -1.97000 D61 0.05053 0.00024 0.00000 0.00834 0.00843 0.05897 D62 -0.10677 -0.00038 0.00000 -0.06182 -0.06168 -0.16845 D63 3.06218 -0.00058 0.00000 -0.08791 -0.08773 2.97446 D64 0.08737 0.00030 0.00000 0.07250 0.07232 0.15969 D65 -3.07296 0.00017 0.00000 0.07398 0.07368 -2.99928 D66 -0.03942 -0.00098 0.00000 0.06159 0.06173 0.02230 D67 -1.81116 -0.00039 0.00000 0.01328 0.01380 -1.79736 D68 1.81031 0.00119 0.00000 0.06169 0.06170 1.87200 D69 1.84101 -0.00076 0.00000 0.02875 0.02858 1.86958 D70 0.06928 -0.00017 0.00000 -0.01957 -0.01935 0.04992 D71 -2.59245 0.00141 0.00000 0.02885 0.02854 -2.56390 D72 -1.88160 -0.00219 0.00000 0.01716 0.01702 -1.86458 D73 2.62985 -0.00160 0.00000 -0.03115 -0.03091 2.59894 D74 -0.03187 -0.00001 0.00000 0.01726 0.01699 -0.01488 D75 -1.87078 0.00007 0.00000 0.01523 0.01537 -1.85541 D76 1.24038 0.00029 0.00000 0.04412 0.04434 1.28472 D77 0.08588 0.00014 0.00000 0.02617 0.02604 0.11192 D78 -3.08614 0.00037 0.00000 0.05506 0.05501 -3.03114 D79 2.69419 -0.00061 0.00000 0.02359 0.02352 2.71771 D80 -0.47783 -0.00039 0.00000 0.05248 0.05249 -0.42535 D81 1.91097 -0.00124 0.00000 -0.06033 -0.06149 1.84948 D82 -1.20944 -0.00109 0.00000 -0.06205 -0.06306 -1.27250 D83 -0.03216 -0.00013 0.00000 -0.05517 -0.05468 -0.08684 D84 3.13062 0.00002 0.00000 -0.05689 -0.05626 3.07436 D85 -2.73148 0.00046 0.00000 -0.00868 -0.00871 -2.74018 D86 0.43130 0.00061 0.00000 -0.01040 -0.01028 0.42102 Item Value Threshold Converged? Maximum Force 0.013825 0.000450 NO RMS Force 0.002136 0.000300 NO Maximum Displacement 0.299718 0.001800 NO RMS Displacement 0.070348 0.001200 NO Predicted change in Energy=-5.783375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.441110 -0.751508 -0.561594 2 6 0 1.463706 -1.405731 0.178413 3 6 0 1.527009 1.323650 0.263386 4 6 0 2.479747 0.640964 -0.516931 5 1 0 2.963509 -1.330414 -1.318529 6 1 0 3.065673 1.131214 -1.288655 7 6 0 1.013338 -0.841088 1.512914 8 1 0 0.014235 -1.206699 1.762744 9 1 0 1.676573 -1.264783 2.278472 10 6 0 1.083637 0.714610 1.574333 11 1 0 0.136569 1.145057 1.908469 12 1 0 1.823477 1.021190 2.325967 13 1 0 1.448877 2.405182 0.187592 14 1 0 1.327352 -2.477116 0.050418 15 8 0 -1.924220 -0.013237 0.361881 16 6 0 -0.205777 0.724784 -1.021531 17 6 0 -0.225936 -0.680644 -1.086612 18 1 0 0.105715 1.393040 -1.811528 19 1 0 0.107829 -1.281793 -1.919076 20 6 0 -1.346472 1.142688 -0.173801 21 8 0 -1.774805 2.237939 0.073275 22 6 0 -1.364383 -1.138408 -0.264191 23 8 0 -1.803907 -2.241216 -0.075780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389582 0.000000 3 C 2.412976 2.731438 0.000000 4 C 1.393724 2.388473 1.408071 0.000000 5 H 1.086731 2.120358 3.407352 2.182411 0.000000 6 H 2.112662 3.339862 2.193934 1.085915 2.463929 7 C 2.519949 1.517414 2.551719 2.909829 3.472705 8 H 3.391086 2.156544 3.307450 3.832691 4.267056 9 H 2.985622 2.115520 3.283737 3.477246 3.820854 10 C 2.924794 2.566884 1.511983 2.515538 4.010573 11 H 3.874156 3.355728 2.161370 3.409862 4.953087 12 H 3.444116 3.260578 2.105615 2.942334 4.484648 13 H 3.392713 3.810953 1.086996 2.161368 4.303160 14 H 2.143067 1.087584 3.811961 3.372287 2.421972 15 O 4.522605 3.667525 3.702425 4.538195 5.333725 16 C 3.065452 2.960767 2.238795 2.733805 3.788988 17 C 2.719154 2.231800 2.985382 3.064622 3.263211 18 H 3.408151 3.692848 2.515981 2.806711 3.978346 19 H 2.751029 2.500645 3.683143 3.359911 2.918549 20 C 4.252545 3.809934 2.912177 3.874199 5.099272 21 O 5.207091 4.875997 3.431333 4.582563 6.092773 22 C 3.836654 2.874969 3.834086 4.243510 4.458603 23 O 4.524976 3.382298 4.890635 5.181821 5.010213 6 7 8 9 10 6 H 0.000000 7 C 3.993850 0.000000 8 H 4.907967 1.092837 0.000000 9 H 4.516060 1.097942 1.741469 0.000000 10 C 3.506954 1.558497 2.206932 2.182976 0.000000 11 H 4.336063 2.206799 2.359440 2.883721 1.092644 12 H 3.823695 2.187569 2.924733 2.291181 1.098320 13 H 2.533047 3.533333 4.193445 4.229925 2.216863 14 H 4.223141 2.216774 2.504056 2.560455 3.545255 15 O 5.378946 3.261819 2.672896 4.266778 3.323704 16 C 3.307405 3.218946 3.395765 4.288548 2.898483 17 C 3.762757 2.884281 2.907446 3.909545 3.277552 18 H 3.017167 4.106948 4.420682 5.124423 3.588963 19 H 3.868963 3.576692 3.683774 4.481144 4.140258 20 C 4.550829 3.514126 3.334869 4.576938 3.024013 21 O 5.148778 4.396216 4.233261 5.389245 3.569930 22 C 5.081939 2.983297 2.452288 3.965919 3.578639 23 O 6.046251 3.524369 2.784966 4.313891 4.449460 11 12 13 14 15 11 H 0.000000 12 H 1.742213 0.000000 13 H 2.504293 2.574569 0.000000 14 H 4.241516 4.202667 4.885736 0.000000 15 O 2.824966 4.355789 4.154143 4.091507 0.000000 16 C 2.979720 3.925745 2.650207 3.708332 2.326274 17 C 3.526344 4.329206 3.735092 2.633031 2.329749 18 H 3.728382 4.495313 2.612470 4.465126 3.289674 19 H 4.532166 5.125189 4.453116 2.606711 3.307752 20 C 2.556416 4.038833 3.088441 4.505840 1.398897 21 O 2.866301 4.416190 3.230041 5.644081 2.274514 22 C 3.491063 4.640607 4.547040 3.022674 1.404063 23 O 4.378303 5.437793 5.677938 3.142667 2.273744 16 17 18 19 20 16 C 0.000000 17 C 1.407079 0.000000 18 H 1.080596 2.221635 0.000000 19 H 2.220425 1.079711 2.676995 0.000000 20 C 1.481375 2.326664 2.203105 3.322512 0.000000 21 O 2.439280 3.501780 2.793331 4.461198 1.201703 22 C 2.321081 1.477154 3.311143 2.219597 2.282957 23 O 3.499375 2.438679 4.457274 2.823644 3.416089 21 22 23 21 O 0.000000 22 C 3.417902 0.000000 23 O 4.481729 1.202026 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314774 -0.723892 -0.691052 2 6 0 1.384398 -1.357307 0.123886 3 6 0 1.410658 1.373751 0.086717 4 6 0 2.334567 0.669576 -0.709018 5 1 0 2.808473 -1.328917 -1.446822 6 1 0 2.874899 1.132737 -1.529222 7 6 0 0.990886 -0.740055 1.453056 8 1 0 0.010703 -1.107124 1.767374 9 1 0 1.696799 -1.120881 2.202812 10 6 0 1.040657 0.817615 1.443147 11 1 0 0.104550 1.250158 1.804368 12 1 0 1.811407 1.166661 2.143444 13 1 0 1.312667 2.449774 -0.032167 14 1 0 1.258137 -2.434975 0.049521 15 8 0 -2.011207 -0.001907 0.412844 16 6 0 -0.373241 0.696327 -1.084182 17 6 0 -0.375376 -0.710747 -1.086933 18 1 0 -0.110554 1.332954 -1.916882 19 1 0 -0.073398 -1.343768 -1.907830 20 6 0 -1.477606 1.136557 -0.200412 21 8 0 -1.909881 2.236044 0.019493 22 6 0 -1.465543 -1.146346 -0.190399 23 8 0 -1.878753 -2.245323 0.067229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2001750 0.8662018 0.6647773 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.4910773356 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999391 0.025132 -0.006804 0.023244 Ang= 4.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678127447 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0092 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 -0.000112802 -0.003458245 0.003909714 2 6 -0.010545381 -0.000704997 0.004263891 3 6 0.001162637 -0.005803879 -0.009891069 4 6 0.000171182 -0.000288520 -0.001966465 5 1 0.004072627 0.004805560 -0.001584362 6 1 -0.000319026 0.007121582 0.002128074 7 6 0.001967120 -0.000808527 0.001517792 8 1 0.000343458 -0.000261589 0.000905428 9 1 0.000383134 0.000126298 -0.000220340 10 6 0.002440983 -0.001568373 0.001053112 11 1 -0.000622379 0.000583662 -0.000557903 12 1 0.000106030 -0.000822158 0.000265415 13 1 0.000090034 0.000175745 -0.000709766 14 1 -0.000688757 -0.000033703 0.000030366 15 8 -0.002090102 -0.000976723 0.000465252 16 6 0.002261047 0.004794364 0.000844320 17 6 0.003963429 -0.000736610 0.002744149 18 1 0.000056529 -0.000883061 -0.001032295 19 1 -0.002222322 0.000097404 -0.001196041 20 6 0.000359924 -0.002859931 -0.002130979 21 8 0.000788089 -0.000070734 0.001389223 22 6 -0.002459499 0.001251156 -0.000402285 23 8 0.000894046 0.000321279 0.000174768 ------------------------------------------------------------------- Cartesian Forces: Max 0.010545381 RMS 0.002698335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007753608 RMS 0.001633556 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04071 -0.00825 0.00259 0.00524 0.00666 Eigenvalues --- 0.00745 0.01059 0.01219 0.01701 0.01791 Eigenvalues --- 0.02217 0.02329 0.02469 0.02684 0.02979 Eigenvalues --- 0.03129 0.03224 0.03495 0.03751 0.03852 Eigenvalues --- 0.04027 0.04194 0.04319 0.04454 0.04688 Eigenvalues --- 0.04949 0.05203 0.06079 0.06886 0.07057 Eigenvalues --- 0.07443 0.07994 0.09628 0.10215 0.11015 Eigenvalues --- 0.13270 0.13486 0.16569 0.17373 0.19377 Eigenvalues --- 0.20233 0.21251 0.21843 0.23136 0.24087 Eigenvalues --- 0.24819 0.25249 0.25520 0.27742 0.27877 Eigenvalues --- 0.28435 0.28978 0.29021 0.29292 0.29438 Eigenvalues --- 0.29494 0.29562 0.29645 0.29820 0.29939 Eigenvalues --- 0.32508 0.75121 0.75931 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 R2 1 -0.63033 -0.58408 0.13585 -0.13240 -0.11169 D71 D69 D29 D79 A14 1 0.11084 0.10645 0.09969 -0.09817 0.09797 RFO step: Lambda0=1.832455321D-04 Lambda=-1.08940441D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.04395690 RMS(Int)= 0.00189821 Iteration 2 RMS(Cart)= 0.00175728 RMS(Int)= 0.00082617 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00082616 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62593 0.00775 0.00000 0.01747 0.01752 2.64345 R2 2.63376 0.00134 0.00000 0.02305 0.02297 2.65673 R3 2.05362 0.00050 0.00000 -0.00063 -0.00063 2.05300 R4 2.86750 -0.00160 0.00000 -0.01734 -0.01767 2.84983 R5 2.05524 0.00012 0.00000 -0.00014 -0.00014 2.05510 R6 4.21749 0.00018 0.00000 -0.05834 -0.05755 4.15994 R7 2.66087 -0.00774 0.00000 -0.02759 -0.02771 2.63316 R8 2.85723 0.00224 0.00000 0.01089 0.01153 2.86876 R9 2.05412 0.00022 0.00000 0.00097 0.00097 2.05509 R10 4.23071 -0.00205 0.00000 0.09094 0.09000 4.32071 R11 2.05208 0.00153 0.00000 0.00405 0.00405 2.05613 R12 2.06516 -0.00002 0.00000 0.00006 0.00006 2.06523 R13 2.07481 0.00003 0.00000 -0.00113 -0.00113 2.07368 R14 2.94513 -0.00126 0.00000 -0.00134 -0.00100 2.94413 R15 2.06480 0.00060 0.00000 -0.00009 -0.00009 2.06471 R16 2.07552 0.00002 0.00000 0.00085 0.00085 2.07638 R17 2.64353 0.00071 0.00000 0.01033 0.01037 2.65391 R18 2.65330 -0.00118 0.00000 -0.00954 -0.00953 2.64377 R19 2.65899 0.00048 0.00000 0.00238 0.00205 2.66105 R20 2.04203 0.00023 0.00000 -0.00077 -0.00077 2.04126 R21 2.79939 -0.00011 0.00000 -0.00870 -0.00870 2.79070 R22 2.04036 0.00018 0.00000 0.00051 0.00051 2.04087 R23 2.79142 0.00100 0.00000 0.00777 0.00774 2.79916 R24 2.27089 -0.00006 0.00000 0.00013 0.00013 2.27102 R25 2.27150 -0.00060 0.00000 -0.00051 -0.00051 2.27099 A1 2.06328 0.00001 0.00000 -0.01077 -0.01060 2.05268 A2 2.04682 0.00634 0.00000 0.14215 0.14028 2.18710 A3 2.14268 -0.00642 0.00000 -0.14162 -0.14047 2.00222 A4 2.09661 -0.00132 0.00000 0.01358 0.01374 2.11035 A5 2.08209 0.00119 0.00000 -0.01595 -0.01638 2.06571 A6 1.64857 -0.00092 0.00000 -0.00181 -0.00264 1.64593 A7 2.01846 -0.00024 0.00000 -0.00277 -0.00230 2.01616 A8 1.72430 0.00194 0.00000 0.03721 0.03689 1.76118 A9 1.72989 -0.00014 0.00000 -0.02365 -0.02380 1.70609 A10 2.07557 0.00038 0.00000 0.00693 0.00648 2.08205 A11 2.08564 -0.00140 0.00000 0.00069 0.00077 2.08640 A12 1.64682 0.00221 0.00000 0.00393 0.00436 1.65118 A13 2.02658 0.00023 0.00000 0.00076 0.00072 2.02729 A14 1.73444 -0.00007 0.00000 -0.01519 -0.01563 1.71880 A15 1.74213 -0.00044 0.00000 -0.00709 -0.00657 1.73556 A16 2.07534 -0.00090 0.00000 -0.00852 -0.00857 2.06676 A17 2.03001 0.00723 0.00000 0.11647 0.11486 2.14487 A18 2.14127 -0.00621 0.00000 -0.11780 -0.11661 2.02467 A19 1.92613 0.00064 0.00000 0.01034 0.01051 1.93664 A20 1.86537 0.00083 0.00000 -0.00026 -0.00008 1.86529 A21 1.97437 -0.00206 0.00000 -0.01680 -0.01735 1.95702 A22 1.83771 -0.00045 0.00000 -0.00016 -0.00027 1.83744 A23 1.94570 0.00035 0.00000 -0.00077 -0.00082 1.94488 A24 1.90761 0.00084 0.00000 0.00895 0.00935 1.91696 A25 1.96183 0.00214 0.00000 0.00783 0.00831 1.97014 A26 1.93974 -0.00078 0.00000 -0.01066 -0.01084 1.92889 A27 1.85812 -0.00058 0.00000 0.00055 0.00043 1.85856 A28 1.94571 -0.00100 0.00000 0.00498 0.00500 1.95071 A29 1.91345 -0.00043 0.00000 -0.00900 -0.00927 1.90418 A30 1.83861 0.00056 0.00000 0.00579 0.00587 1.84448 A31 1.90367 -0.00147 0.00000 -0.00408 -0.00433 1.89933 A32 1.88054 -0.00007 0.00000 -0.02163 -0.02293 1.85761 A33 1.60186 -0.00062 0.00000 -0.02273 -0.02217 1.57969 A34 1.76408 0.00132 0.00000 0.03346 0.03393 1.79802 A35 2.19939 0.00063 0.00000 0.00705 0.00693 2.20632 A36 1.87257 -0.00176 0.00000 -0.00078 -0.00069 1.87188 A37 2.05542 0.00094 0.00000 0.00327 0.00328 2.05870 A38 1.86235 -0.00015 0.00000 0.01049 0.01015 1.87251 A39 1.59290 0.00129 0.00000 0.02989 0.03001 1.62291 A40 1.73880 -0.00028 0.00000 -0.00889 -0.00838 1.73042 A41 2.19857 -0.00047 0.00000 -0.01408 -0.01423 2.18435 A42 1.87007 0.00050 0.00000 -0.00181 -0.00223 1.86784 A43 2.08859 -0.00058 0.00000 -0.00239 -0.00254 2.08605 A44 1.87974 0.00209 0.00000 0.00201 0.00174 1.88148 A45 2.12606 -0.00135 0.00000 -0.00554 -0.00541 2.12065 A46 2.27738 -0.00073 0.00000 0.00354 0.00367 2.28105 A47 1.88306 0.00068 0.00000 -0.00104 -0.00136 1.88171 A48 2.11710 0.00011 0.00000 0.00616 0.00631 2.12342 A49 2.28286 -0.00079 0.00000 -0.00509 -0.00493 2.27793 D1 -0.59993 -0.00201 0.00000 -0.02477 -0.02486 -0.62479 D2 2.99399 -0.00104 0.00000 -0.01125 -0.01207 2.98192 D3 1.19529 -0.00057 0.00000 0.02074 0.02025 1.21554 D4 2.79659 -0.00079 0.00000 0.03871 0.04168 2.83827 D5 0.10732 0.00018 0.00000 0.05223 0.05447 0.16179 D6 -1.69138 0.00064 0.00000 0.08423 0.08679 -1.60459 D7 -0.00789 0.00011 0.00000 0.01828 0.01763 0.00974 D8 -2.87018 0.00072 0.00000 0.07417 0.07573 -2.79444 D9 2.86389 0.00087 0.00000 -0.00362 -0.00035 2.86354 D10 0.00160 0.00148 0.00000 0.05227 0.05775 0.05936 D11 2.74416 0.00022 0.00000 0.00073 0.00056 2.74472 D12 -1.54952 0.00046 0.00000 0.00554 0.00547 -1.54405 D13 0.55075 0.00082 0.00000 0.00639 0.00663 0.55738 D14 -0.83399 -0.00034 0.00000 -0.01581 -0.01555 -0.84954 D15 1.15551 -0.00010 0.00000 -0.01100 -0.01064 1.14487 D16 -3.02740 0.00025 0.00000 -0.01015 -0.00948 -3.03688 D17 0.99168 0.00047 0.00000 -0.02373 -0.02372 0.96796 D18 2.98118 0.00070 0.00000 -0.01891 -0.01881 2.96238 D19 -1.20173 0.00106 0.00000 -0.01807 -0.01765 -1.21937 D20 -1.04649 0.00121 0.00000 -0.06513 -0.06580 -1.11229 D21 1.19306 0.00118 0.00000 -0.06556 -0.06573 1.12733 D22 -2.98889 0.00082 0.00000 -0.06285 -0.06309 -3.05198 D23 1.07290 0.00000 0.00000 -0.04465 -0.04491 1.02799 D24 -2.97073 -0.00003 0.00000 -0.04508 -0.04484 -3.01557 D25 -0.86950 -0.00039 0.00000 -0.04238 -0.04220 -0.91171 D26 3.13121 0.00023 0.00000 -0.04390 -0.04428 3.08693 D27 -0.91242 0.00020 0.00000 -0.04432 -0.04421 -0.95663 D28 1.18881 -0.00016 0.00000 -0.04162 -0.04157 1.14724 D29 0.63565 0.00102 0.00000 -0.00858 -0.00852 0.62713 D30 -2.80396 0.00269 0.00000 -0.02753 -0.02495 -2.82891 D31 -2.97863 -0.00077 0.00000 0.01109 0.01064 -2.96799 D32 -0.13506 0.00089 0.00000 -0.00786 -0.00579 -0.14085 D33 -1.16593 -0.00027 0.00000 0.00532 0.00576 -1.16018 D34 1.67764 0.00140 0.00000 -0.01363 -0.01068 1.66696 D35 -0.61786 -0.00247 0.00000 -0.01388 -0.01381 -0.63167 D36 -2.81239 -0.00218 0.00000 -0.01818 -0.01830 -2.83069 D37 1.47744 -0.00213 0.00000 -0.02002 -0.02009 1.45735 D38 2.98080 -0.00030 0.00000 -0.03280 -0.03228 2.94852 D39 0.78627 -0.00001 0.00000 -0.03710 -0.03678 0.74949 D40 -1.20709 0.00004 0.00000 -0.03895 -0.03857 -1.24565 D41 1.13309 0.00018 0.00000 -0.01639 -0.01629 1.11680 D42 -1.06145 0.00047 0.00000 -0.02069 -0.02078 -1.08223 D43 -3.05480 0.00052 0.00000 -0.02254 -0.02257 -3.07737 D44 0.98712 0.00168 0.00000 -0.04246 -0.04204 0.94508 D45 -1.26218 0.00128 0.00000 -0.03380 -0.03422 -1.29641 D46 2.94838 0.00027 0.00000 -0.03648 -0.03673 2.91166 D47 -1.11208 0.00079 0.00000 -0.04772 -0.04684 -1.15892 D48 2.92181 0.00039 0.00000 -0.03906 -0.03903 2.88278 D49 0.84919 -0.00062 0.00000 -0.04174 -0.04153 0.80766 D50 3.09815 0.00069 0.00000 -0.04214 -0.04145 3.05670 D51 0.84885 0.00029 0.00000 -0.03348 -0.03363 0.81522 D52 -1.22377 -0.00072 0.00000 -0.03616 -0.03613 -1.25990 D53 0.04587 -0.00057 0.00000 0.00822 0.00806 0.05394 D54 2.23716 -0.00073 0.00000 0.00404 0.00404 2.24120 D55 -2.01706 -0.00090 0.00000 0.00856 0.00848 -2.00859 D56 -2.13700 -0.00011 0.00000 0.00811 0.00812 -2.12887 D57 0.05428 -0.00027 0.00000 0.00392 0.00410 0.05839 D58 2.08325 -0.00044 0.00000 0.00845 0.00854 2.09179 D59 2.12190 -0.00027 0.00000 0.00330 0.00321 2.12512 D60 -1.97000 -0.00043 0.00000 -0.00088 -0.00080 -1.97081 D61 0.05897 -0.00060 0.00000 0.00364 0.00363 0.06259 D62 -0.16845 0.00021 0.00000 -0.02304 -0.02283 -0.19128 D63 2.97446 0.00050 0.00000 -0.02670 -0.02638 2.94807 D64 0.15969 -0.00009 0.00000 0.04240 0.04221 0.20189 D65 -2.99928 -0.00040 0.00000 0.04390 0.04368 -2.95560 D66 0.02230 0.00137 0.00000 0.06673 0.06646 0.08876 D67 -1.79736 0.00001 0.00000 0.02526 0.02539 -1.77197 D68 1.87200 0.00120 0.00000 0.06032 0.06027 1.93228 D69 1.86958 0.00082 0.00000 0.02157 0.02109 1.89068 D70 0.04992 -0.00054 0.00000 -0.01991 -0.01997 0.02995 D71 -2.56390 0.00065 0.00000 0.01515 0.01491 -2.54899 D72 -1.86458 0.00068 0.00000 0.03844 0.03827 -1.82631 D73 2.59894 -0.00068 0.00000 -0.00304 -0.00279 2.59615 D74 -0.01488 0.00051 0.00000 0.03202 0.03209 0.01721 D75 -1.85541 -0.00031 0.00000 0.00302 0.00393 -1.85148 D76 1.28472 -0.00062 0.00000 0.00710 0.00791 1.29263 D77 0.11192 -0.00044 0.00000 -0.00705 -0.00731 0.10461 D78 -3.03114 -0.00075 0.00000 -0.00297 -0.00333 -3.03447 D79 2.71771 -0.00058 0.00000 0.00985 0.00977 2.72748 D80 -0.42535 -0.00090 0.00000 0.01393 0.01375 -0.41160 D81 1.84948 -0.00053 0.00000 -0.03957 -0.03991 1.80958 D82 -1.27250 -0.00019 0.00000 -0.04142 -0.04171 -1.31421 D83 -0.08684 -0.00041 0.00000 -0.04693 -0.04699 -0.13383 D84 3.07436 -0.00007 0.00000 -0.04879 -0.04879 3.02557 D85 -2.74018 0.00068 0.00000 -0.01028 -0.01024 -2.75042 D86 0.42102 0.00102 0.00000 -0.01214 -0.01204 0.40898 Item Value Threshold Converged? Maximum Force 0.007754 0.000450 NO RMS Force 0.001634 0.000300 NO Maximum Displacement 0.177088 0.001800 NO RMS Displacement 0.044055 0.001200 NO Predicted change in Energy=-4.166553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.427190 -0.791479 -0.543307 2 6 0 1.417585 -1.397034 0.212201 3 6 0 1.584508 1.314854 0.254068 4 6 0 2.504020 0.612137 -0.521997 5 1 0 2.973520 -1.264088 -1.354742 6 1 0 3.020060 1.187347 -1.287962 7 6 0 0.993119 -0.822213 1.540232 8 1 0 -0.020020 -1.140607 1.798188 9 1 0 1.640679 -1.271888 2.303526 10 6 0 1.129435 0.729301 1.578685 11 1 0 0.206267 1.209006 1.912464 12 1 0 1.892184 1.004977 2.319976 13 1 0 1.519405 2.396363 0.160394 14 1 0 1.249461 -2.464320 0.088435 15 8 0 -1.927424 -0.070201 0.357415 16 6 0 -0.220955 0.719061 -1.015994 17 6 0 -0.210415 -0.687199 -1.088442 18 1 0 0.087432 1.403453 -1.792726 19 1 0 0.136888 -1.263750 -1.933031 20 6 0 -1.366428 1.105307 -0.167720 21 8 0 -1.820266 2.187652 0.090777 22 6 0 -1.368380 -1.170568 -0.301312 23 8 0 -1.815010 -2.278429 -0.169491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398853 0.000000 3 C 2.404695 2.717343 0.000000 4 C 1.405878 2.399199 1.393410 0.000000 5 H 1.086399 2.212220 3.341941 2.105734 0.000000 6 H 2.195850 3.390787 2.110669 1.088056 2.452786 7 C 2.529553 1.508064 2.563399 2.931377 3.535268 8 H 3.404897 2.155880 3.314831 3.850474 4.349425 9 H 2.992298 2.106910 3.300707 3.504067 3.893514 10 C 2.915439 2.543935 1.518082 2.513180 3.997404 11 H 3.868494 3.339106 2.158942 3.400371 4.944544 12 H 3.422261 3.230730 2.111555 2.933509 4.452134 13 H 3.388451 3.795117 1.087508 2.149090 4.220070 14 H 2.141154 1.087512 3.797611 3.378036 2.548665 15 O 4.504908 3.601480 3.776602 4.569096 5.326922 16 C 3.085099 2.944680 2.286422 2.771454 3.775222 17 C 2.695367 2.201346 3.005379 3.062236 3.246715 18 H 3.442854 3.692123 2.537411 2.842680 3.954379 19 H 2.720267 2.501993 3.678071 3.333659 2.894978 20 C 4.257981 3.762550 2.988284 3.917792 5.085096 21 O 5.226678 4.832018 3.518655 4.642972 6.081482 22 C 3.822122 2.841934 3.899400 4.268749 4.468843 23 O 4.510767 3.372272 4.964656 5.208997 5.036241 6 7 8 9 10 6 H 0.000000 7 C 4.018146 0.000000 8 H 4.917904 1.092871 0.000000 9 H 4.566104 1.097342 1.740839 0.000000 10 C 3.464380 1.557965 2.205897 2.188954 0.000000 11 H 4.261528 2.209874 2.363249 2.892283 1.092596 12 H 3.784518 2.180583 2.921013 2.290772 1.098770 13 H 2.410689 3.541208 4.190746 4.250151 2.223223 14 H 4.285342 2.206795 2.507400 2.545894 3.526253 15 O 5.363421 3.239467 2.619119 4.238249 3.387490 16 C 3.285945 3.222389 3.379106 4.295203 2.925067 17 C 3.740280 2.894244 2.928219 3.908178 3.303821 18 H 2.983587 4.108828 4.402096 5.133157 3.592584 19 H 3.838837 3.604392 3.736547 4.495538 4.158070 20 C 4.528018 3.492835 3.274407 4.560790 3.069307 21 O 5.131305 4.367532 4.151318 5.370550 3.611287 22 C 5.078547 3.014849 2.495371 3.981191 3.658274 23 O 6.053138 3.595734 2.896272 4.367004 4.557665 11 12 13 14 15 11 H 0.000000 12 H 1.746428 0.000000 13 H 2.490762 2.595903 0.000000 14 H 4.231862 4.174792 4.868704 0.000000 15 O 2.933800 4.426856 4.243039 3.987073 0.000000 16 C 2.999738 3.959268 2.688137 3.676384 2.328351 17 C 3.574165 4.347608 3.749696 2.583493 2.327941 18 H 3.712191 4.508906 2.617459 4.455193 3.294602 19 H 4.572435 5.129937 4.437365 2.601059 3.306370 20 C 2.609844 4.100884 3.178445 4.432914 1.404386 21 O 2.895363 4.488913 3.346911 5.573515 2.276066 22 C 3.611466 4.715445 4.612534 2.945979 1.399021 23 O 4.536772 5.542697 5.751593 3.080920 2.273002 16 17 18 19 20 16 C 0.000000 17 C 1.408165 0.000000 18 H 1.080189 2.226108 0.000000 19 H 2.213719 1.079982 2.671349 0.000000 20 C 1.476774 2.323182 2.200737 3.314923 0.000000 21 O 2.437108 3.499564 2.793182 4.454035 1.201774 22 C 2.323370 1.481250 3.311992 2.221941 2.279793 23 O 3.498932 2.439510 4.450892 2.819495 3.413342 21 22 23 21 O 0.000000 22 C 3.411096 0.000000 23 O 4.473661 1.201754 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.263348 -0.858447 -0.676492 2 6 0 1.287958 -1.381827 0.178773 3 6 0 1.528447 1.320573 0.026609 4 6 0 2.378254 0.540525 -0.755021 5 1 0 2.744664 -1.399958 -1.486038 6 1 0 2.859780 1.047987 -1.588376 7 6 0 0.963569 -0.708024 1.488361 8 1 0 -0.039255 -0.977701 1.828928 9 1 0 1.646044 -1.125911 2.239198 10 6 0 1.142795 0.837773 1.413241 11 1 0 0.255511 1.366346 1.769757 12 1 0 1.957872 1.138362 2.085991 13 1 0 1.486013 2.395031 -0.135910 14 1 0 1.084338 -2.449332 0.138100 15 8 0 -2.005128 0.052989 0.438674 16 6 0 -0.368747 0.697615 -1.087082 17 6 0 -0.399790 -0.710028 -1.064657 18 1 0 -0.092196 1.319588 -1.925818 19 1 0 -0.121863 -1.351328 -1.887974 20 6 0 -1.447741 1.173673 -0.198261 21 8 0 -1.855709 2.284031 0.013702 22 6 0 -1.517981 -1.104939 -0.177077 23 8 0 -1.984360 -2.187575 0.056596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2010216 0.8549406 0.6600637 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.8413971503 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.06D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 0.009756 -0.003907 0.019175 Ang= 2.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676657947 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0092 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 0.006081392 0.019625067 -0.001364561 2 6 0.000107181 -0.008598552 -0.011024523 3 6 -0.006154644 -0.003692513 0.004234205 4 6 -0.008037688 0.003396187 0.001692315 5 1 -0.002747095 -0.010492948 0.003345720 6 1 0.005761896 -0.006571631 -0.000970360 7 6 0.001980267 0.004027717 0.001022108 8 1 0.000204345 -0.000595013 -0.000316946 9 1 0.000624894 0.000801479 0.000216034 10 6 0.002222916 0.001751849 0.000660630 11 1 -0.000806127 0.000008439 0.000304998 12 1 -0.000401519 0.000223111 -0.000063977 13 1 -0.000391642 -0.000167556 -0.000007198 14 1 -0.000337527 -0.000683292 0.000327887 15 8 -0.002931746 -0.000194139 -0.000725684 16 6 0.001870631 0.001518419 0.000334184 17 6 0.002668872 0.002162327 0.001860006 18 1 0.000473920 -0.001011705 -0.001055130 19 1 -0.001924523 -0.000797212 -0.000611481 20 6 0.000677680 -0.001846914 0.000171674 21 8 0.000924928 -0.000104647 0.001384692 22 6 -0.000969372 0.001284931 -0.000168139 23 8 0.001102960 -0.000043403 0.000753547 ------------------------------------------------------------------- Cartesian Forces: Max 0.019625067 RMS 0.003911386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011143570 RMS 0.001810724 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04047 -0.00833 0.00261 0.00624 0.00665 Eigenvalues --- 0.01034 0.01102 0.01234 0.01717 0.01784 Eigenvalues --- 0.02259 0.02338 0.02478 0.02921 0.02998 Eigenvalues --- 0.03135 0.03282 0.03662 0.03779 0.04024 Eigenvalues --- 0.04126 0.04271 0.04371 0.04677 0.04893 Eigenvalues --- 0.05021 0.06031 0.06869 0.07051 0.07334 Eigenvalues --- 0.07896 0.08941 0.10137 0.10383 0.11097 Eigenvalues --- 0.13240 0.13494 0.16566 0.17401 0.19380 Eigenvalues --- 0.20406 0.21365 0.22643 0.23293 0.24099 Eigenvalues --- 0.24814 0.25513 0.25830 0.27734 0.27875 Eigenvalues --- 0.28437 0.28979 0.29021 0.29292 0.29442 Eigenvalues --- 0.29494 0.29562 0.29645 0.29820 0.29936 Eigenvalues --- 0.32476 0.75118 0.75931 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D71 1 -0.62395 -0.59256 0.12984 -0.12789 0.11321 D69 R2 D29 D73 A8 1 0.11173 -0.10791 0.09773 -0.09743 0.09710 RFO step: Lambda0=1.830454489D-04 Lambda=-8.52269739D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.07734780 RMS(Int)= 0.00233648 Iteration 2 RMS(Cart)= 0.00289927 RMS(Int)= 0.00061037 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00061036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64345 -0.00229 0.00000 0.00855 0.00908 2.65253 R2 2.65673 -0.00395 0.00000 -0.01370 -0.01380 2.64293 R3 2.05300 0.00068 0.00000 0.00177 0.00177 2.05477 R4 2.84983 0.00295 0.00000 0.02424 0.02415 2.87397 R5 2.05510 0.00069 0.00000 0.00006 0.00006 2.05516 R6 4.15994 -0.00074 0.00000 -0.09778 -0.09787 4.06208 R7 2.63316 0.00352 0.00000 -0.01014 -0.01077 2.62239 R8 2.86876 -0.00257 0.00000 -0.02020 -0.01976 2.84900 R9 2.05509 -0.00014 0.00000 -0.00065 -0.00065 2.05444 R10 4.32071 -0.00162 0.00000 0.18693 0.18673 4.50744 R11 2.05613 -0.00006 0.00000 0.00230 0.00230 2.05843 R12 2.06523 -0.00009 0.00000 0.00056 0.00056 2.06579 R13 2.07368 0.00019 0.00000 -0.00082 -0.00082 2.07285 R14 2.94413 -0.00127 0.00000 0.00516 0.00561 2.94974 R15 2.06471 0.00078 0.00000 0.00079 0.00079 2.06549 R16 2.07638 -0.00027 0.00000 0.00095 0.00095 2.07732 R17 2.65391 0.00019 0.00000 0.00811 0.00824 2.66215 R18 2.64377 -0.00017 0.00000 -0.01475 -0.01455 2.62922 R19 2.66105 -0.00104 0.00000 -0.01341 -0.01382 2.64722 R20 2.04126 0.00026 0.00000 -0.00236 -0.00236 2.03890 R21 2.79070 0.00043 0.00000 -0.00913 -0.00922 2.78148 R22 2.04087 0.00029 0.00000 0.00065 0.00065 2.04152 R23 2.79916 0.00068 0.00000 0.00909 0.00906 2.80821 R24 2.27102 -0.00015 0.00000 0.00061 0.00061 2.27163 R25 2.27099 -0.00029 0.00000 -0.00061 -0.00061 2.27037 A1 2.05268 0.00127 0.00000 0.01340 0.01359 2.06627 A2 2.18710 -0.01114 0.00000 -0.11246 -0.11232 2.07479 A3 2.00222 0.00986 0.00000 0.09107 0.09033 2.09255 A4 2.11035 -0.00285 0.00000 -0.05129 -0.05143 2.05892 A5 2.06571 0.00149 0.00000 0.03166 0.03050 2.09621 A6 1.64593 0.00167 0.00000 0.04981 0.05033 1.69626 A7 2.01616 0.00070 0.00000 -0.00062 -0.00050 2.01566 A8 1.76118 -0.00092 0.00000 0.00322 0.00307 1.76425 A9 1.70609 0.00076 0.00000 -0.00785 -0.00789 1.69821 A10 2.08205 0.00010 0.00000 -0.00001 -0.00032 2.08173 A11 2.08640 0.00040 0.00000 0.00602 0.00606 2.09247 A12 1.65118 -0.00033 0.00000 0.01564 0.01456 1.66574 A13 2.02729 -0.00067 0.00000 0.01361 0.01282 2.04011 A14 1.71880 0.00101 0.00000 -0.04970 -0.04940 1.66941 A15 1.73556 -0.00028 0.00000 -0.01155 -0.01082 1.72474 A16 2.06676 0.00002 0.00000 0.00730 0.00639 2.07315 A17 2.14487 -0.00783 0.00000 -0.04718 -0.04731 2.09756 A18 2.02467 0.00818 0.00000 0.04909 0.04947 2.07414 A19 1.93664 -0.00124 0.00000 -0.00493 -0.00502 1.93163 A20 1.86529 -0.00026 0.00000 -0.01020 -0.00984 1.85545 A21 1.95702 0.00225 0.00000 0.02410 0.02366 1.98068 A22 1.83744 0.00052 0.00000 0.00357 0.00344 1.84088 A23 1.94488 -0.00040 0.00000 -0.00304 -0.00296 1.94192 A24 1.91696 -0.00101 0.00000 -0.01146 -0.01127 1.90569 A25 1.97014 -0.00193 0.00000 -0.01397 -0.01385 1.95629 A26 1.92889 0.00086 0.00000 0.00222 0.00238 1.93127 A27 1.85856 0.00052 0.00000 0.00508 0.00480 1.86336 A28 1.95071 0.00022 0.00000 0.01136 0.01121 1.96193 A29 1.90418 0.00080 0.00000 -0.00529 -0.00522 1.89896 A30 1.84448 -0.00036 0.00000 0.00112 0.00114 1.84562 A31 1.89933 -0.00128 0.00000 -0.00891 -0.00907 1.89026 A32 1.85761 0.00108 0.00000 -0.02003 -0.02163 1.83598 A33 1.57969 0.00019 0.00000 -0.02782 -0.02659 1.55310 A34 1.79802 -0.00122 0.00000 -0.00595 -0.00549 1.79252 A35 2.20632 -0.00076 0.00000 0.00932 0.00874 2.21505 A36 1.87188 -0.00035 0.00000 -0.00110 -0.00169 1.87018 A37 2.05870 0.00103 0.00000 0.02423 0.02365 2.08235 A38 1.87251 -0.00066 0.00000 0.01809 0.01598 1.88849 A39 1.62291 0.00019 0.00000 0.03078 0.03084 1.65375 A40 1.73042 0.00068 0.00000 -0.03547 -0.03389 1.69653 A41 2.18435 0.00046 0.00000 -0.00070 -0.00039 2.18396 A42 1.86784 -0.00013 0.00000 -0.00176 -0.00243 1.86541 A43 2.08605 -0.00046 0.00000 -0.00866 -0.00841 2.07765 A44 1.88148 0.00103 0.00000 0.00845 0.00789 1.88937 A45 2.12065 -0.00073 0.00000 -0.00978 -0.00953 2.11112 A46 2.28105 -0.00030 0.00000 0.00136 0.00161 2.28266 A47 1.88171 0.00087 0.00000 0.00214 0.00163 1.88334 A48 2.12342 -0.00006 0.00000 0.00682 0.00705 2.13047 A49 2.27793 -0.00082 0.00000 -0.00903 -0.00877 2.26915 D1 -0.62479 -0.00078 0.00000 -0.04433 -0.04379 -0.66858 D2 2.98192 0.00059 0.00000 0.00393 0.00454 2.98646 D3 1.21554 -0.00150 0.00000 -0.02100 -0.02289 1.19265 D4 2.83827 -0.00268 0.00000 -0.03215 -0.03214 2.80613 D5 0.16179 -0.00131 0.00000 0.01610 0.01619 0.17798 D6 -1.60459 -0.00340 0.00000 -0.00883 -0.01124 -1.61583 D7 0.00974 0.00135 0.00000 0.06496 0.06501 0.07474 D8 -2.79444 -0.00159 0.00000 0.02305 0.02479 -2.76965 D9 2.86354 -0.00064 0.00000 0.01815 0.01620 2.87974 D10 0.05936 -0.00358 0.00000 -0.02376 -0.02401 0.03535 D11 2.74472 0.00103 0.00000 0.01213 0.01152 2.75625 D12 -1.54405 0.00087 0.00000 0.00818 0.00768 -1.53638 D13 0.55738 0.00080 0.00000 0.00169 0.00122 0.55860 D14 -0.84954 -0.00007 0.00000 -0.02618 -0.02595 -0.87549 D15 1.14487 -0.00023 0.00000 -0.03012 -0.02979 1.11508 D16 -3.03688 -0.00030 0.00000 -0.03662 -0.03625 -3.07313 D17 0.96796 0.00053 0.00000 -0.03368 -0.03354 0.93442 D18 2.96238 0.00037 0.00000 -0.03763 -0.03739 2.92499 D19 -1.21937 0.00029 0.00000 -0.04413 -0.04384 -1.26322 D20 -1.11229 0.00168 0.00000 -0.04879 -0.05021 -1.16250 D21 1.12733 0.00206 0.00000 -0.03043 -0.03077 1.09656 D22 -3.05198 0.00174 0.00000 -0.03813 -0.03853 -3.09051 D23 1.02799 -0.00102 0.00000 -0.08767 -0.08871 0.93928 D24 -3.01557 -0.00064 0.00000 -0.06931 -0.06927 -3.08484 D25 -0.91171 -0.00096 0.00000 -0.07701 -0.07702 -0.98873 D26 3.08693 -0.00030 0.00000 -0.08978 -0.09074 2.99619 D27 -0.95663 0.00008 0.00000 -0.07142 -0.07130 -1.02793 D28 1.14724 -0.00024 0.00000 -0.07911 -0.07905 1.06818 D29 0.62713 0.00104 0.00000 -0.01583 -0.01561 0.61153 D30 -2.82891 0.00082 0.00000 0.00530 0.00568 -2.82323 D31 -2.96799 0.00047 0.00000 0.03558 0.03583 -2.93215 D32 -0.14085 0.00025 0.00000 0.05672 0.05712 -0.08373 D33 -1.16018 0.00004 0.00000 0.03281 0.03337 -1.12681 D34 1.66696 -0.00018 0.00000 0.05394 0.05465 1.72161 D35 -0.63167 -0.00043 0.00000 -0.02010 -0.01976 -0.65143 D36 -2.83069 0.00007 0.00000 -0.02623 -0.02588 -2.85657 D37 1.45735 -0.00022 0.00000 -0.03142 -0.03104 1.42631 D38 2.94852 -0.00014 0.00000 -0.06805 -0.06810 2.88042 D39 0.74949 0.00036 0.00000 -0.07418 -0.07422 0.67527 D40 -1.24565 0.00007 0.00000 -0.07936 -0.07939 -1.32504 D41 1.11680 -0.00019 0.00000 -0.03140 -0.03200 1.08479 D42 -1.08223 0.00032 0.00000 -0.03753 -0.03812 -1.12035 D43 -3.07737 0.00002 0.00000 -0.04271 -0.04329 -3.12066 D44 0.94508 -0.00040 0.00000 -0.09513 -0.09474 0.85034 D45 -1.29641 0.00007 0.00000 -0.08953 -0.08980 -1.38621 D46 2.91166 -0.00088 0.00000 -0.10632 -0.10666 2.80500 D47 -1.15892 -0.00062 0.00000 -0.08955 -0.08863 -1.24755 D48 2.88278 -0.00015 0.00000 -0.08395 -0.08369 2.79909 D49 0.80766 -0.00110 0.00000 -0.10073 -0.10055 0.70712 D50 3.05670 -0.00011 0.00000 -0.08737 -0.08713 2.96957 D51 0.81522 0.00035 0.00000 -0.08177 -0.08220 0.73302 D52 -1.25990 -0.00060 0.00000 -0.09855 -0.09905 -1.35895 D53 0.05394 -0.00018 0.00000 0.01782 0.01754 0.07147 D54 2.24120 -0.00036 0.00000 0.01888 0.01869 2.25989 D55 -2.00859 -0.00017 0.00000 0.02364 0.02341 -1.98517 D56 -2.12887 0.00004 0.00000 0.00827 0.00819 -2.12069 D57 0.05839 -0.00014 0.00000 0.00933 0.00934 0.06773 D58 2.09179 0.00005 0.00000 0.01408 0.01406 2.10585 D59 2.12512 0.00026 0.00000 0.01275 0.01258 2.13769 D60 -1.97081 0.00008 0.00000 0.01381 0.01373 -1.95708 D61 0.06259 0.00027 0.00000 0.01856 0.01845 0.08105 D62 -0.19128 0.00078 0.00000 0.02158 0.02203 -0.16925 D63 2.94807 0.00069 0.00000 0.03223 0.03276 2.98083 D64 0.20189 -0.00067 0.00000 0.01963 0.01910 0.22099 D65 -2.95560 -0.00105 0.00000 0.01516 0.01437 -2.94123 D66 0.08876 -0.00129 0.00000 0.08516 0.08421 0.17297 D67 -1.77197 -0.00125 0.00000 0.02948 0.02932 -1.74265 D68 1.93228 -0.00084 0.00000 0.05194 0.05153 1.98380 D69 1.89068 -0.00050 0.00000 0.03601 0.03516 1.92584 D70 0.02995 -0.00045 0.00000 -0.01967 -0.01973 0.01022 D71 -2.54899 -0.00005 0.00000 0.00278 0.00248 -2.54651 D72 -1.82631 -0.00024 0.00000 0.10108 0.10031 -1.72600 D73 2.59615 -0.00020 0.00000 0.04540 0.04542 2.64157 D74 0.01721 0.00021 0.00000 0.06786 0.06763 0.08484 D75 -1.85148 -0.00108 0.00000 -0.03184 -0.03058 -1.88205 D76 1.29263 -0.00098 0.00000 -0.04380 -0.04271 1.24992 D77 0.10461 -0.00052 0.00000 -0.05709 -0.05750 0.04712 D78 -3.03447 -0.00042 0.00000 -0.06905 -0.06963 -3.10410 D79 2.72748 -0.00093 0.00000 -0.00323 -0.00310 2.72439 D80 -0.41160 -0.00083 0.00000 -0.01519 -0.01523 -0.42683 D81 1.80958 -0.00034 0.00000 -0.05197 -0.05338 1.75620 D82 -1.31421 0.00007 0.00000 -0.04716 -0.04836 -1.36257 D83 -0.13383 0.00015 0.00000 -0.05720 -0.05698 -0.19080 D84 3.02557 0.00056 0.00000 -0.05240 -0.05196 2.97361 D85 -2.75042 0.00018 0.00000 -0.03913 -0.03929 -2.78971 D86 0.40898 0.00059 0.00000 -0.03433 -0.03427 0.37470 Item Value Threshold Converged? Maximum Force 0.011144 0.000450 NO RMS Force 0.001811 0.000300 NO Maximum Displacement 0.364646 0.001800 NO RMS Displacement 0.077372 0.001200 NO Predicted change in Energy=-3.876124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.435870 -0.786739 -0.509252 2 6 0 1.362712 -1.371367 0.181252 3 6 0 1.649403 1.348470 0.247770 4 6 0 2.547305 0.607389 -0.507421 5 1 0 2.953897 -1.370812 -1.266093 6 1 0 3.124564 1.111634 -1.281390 7 6 0 0.941979 -0.749428 1.503801 8 1 0 -0.091220 -1.014187 1.743433 9 1 0 1.553926 -1.228411 2.277945 10 6 0 1.158475 0.795341 1.561536 11 1 0 0.264807 1.329187 1.894768 12 1 0 1.934088 1.016740 2.308400 13 1 0 1.589259 2.425772 0.114613 14 1 0 1.164442 -2.435942 0.080623 15 8 0 -1.906207 -0.197363 0.393014 16 6 0 -0.277641 0.716589 -1.007844 17 6 0 -0.202954 -0.677913 -1.118138 18 1 0 -0.002865 1.441614 -1.758145 19 1 0 0.155393 -1.214709 -1.984474 20 6 0 -1.381010 1.020375 -0.082230 21 8 0 -1.831741 2.072962 0.283740 22 6 0 -1.345115 -1.233562 -0.346746 23 8 0 -1.764510 -2.357958 -0.289525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403657 0.000000 3 C 2.398068 2.735713 0.000000 4 C 1.398577 2.406867 1.387711 0.000000 5 H 1.087337 2.150972 3.374608 2.157356 0.000000 6 H 2.162018 3.377683 2.137878 1.089275 2.488353 7 C 2.507087 1.520842 2.545435 2.909130 3.479403 8 H 3.393008 2.163770 3.293770 3.828533 4.296180 9 H 2.956580 2.110242 3.281927 3.480694 3.813188 10 C 2.902219 2.577114 1.507628 2.498951 3.988891 11 H 3.869105 3.381498 2.151762 3.391357 4.950985 12 H 3.382822 3.248735 2.106486 2.910747 4.417852 13 H 3.380264 3.804474 1.087165 2.147392 4.264111 14 H 2.164335 1.087546 3.819017 3.394108 2.479978 15 O 4.473822 3.479793 3.879827 4.614345 5.267849 16 C 3.141932 2.909341 2.385234 2.871005 3.855746 17 C 2.710346 2.149558 3.066457 3.096595 3.235384 18 H 3.531674 3.679527 2.600454 2.960339 4.110267 19 H 2.749548 2.484457 3.712797 3.350070 2.893451 20 C 4.244594 3.649364 3.065934 3.972783 5.090258 21 O 5.198003 4.698770 3.555917 4.685070 6.096220 22 C 3.810762 2.762263 3.998434 4.308811 4.398357 23 O 4.490011 3.312780 5.067652 5.237606 4.918487 6 7 8 9 10 6 H 0.000000 7 C 3.998065 0.000000 8 H 4.899994 1.093170 0.000000 9 H 4.539999 1.096906 1.743014 0.000000 10 C 3.470991 1.560934 2.206630 2.182934 0.000000 11 H 4.279430 2.220824 2.375092 2.889630 1.093013 12 H 3.783230 2.179681 2.923306 2.277313 1.099272 13 H 2.456206 3.525721 4.160574 4.246682 2.222040 14 H 4.275798 2.217939 2.522501 2.537332 3.554480 15 O 5.461297 3.106572 2.405206 4.072904 3.426832 16 C 3.435970 3.153576 3.255743 4.234864 2.944544 17 C 3.781734 2.861913 2.883427 3.863037 3.347330 18 H 3.180722 4.041495 4.277828 5.083567 3.575844 19 H 3.836949 3.606004 3.741432 4.486011 4.197697 20 C 4.663316 3.323247 3.022589 4.386492 3.033412 21 O 5.285712 4.141010 3.832833 5.132121 3.493776 22 C 5.133375 2.981561 2.447290 3.910687 3.745123 23 O 6.076588 3.623323 2.956102 4.345089 4.681192 11 12 13 14 15 11 H 0.000000 12 H 1.747916 0.000000 13 H 2.474999 2.630015 0.000000 14 H 4.275122 4.180473 4.880357 0.000000 15 O 3.049414 4.459889 4.379112 3.812836 0.000000 16 C 3.015740 3.997413 2.768850 3.633568 2.334510 17 C 3.650323 4.379492 3.790061 2.529321 2.327140 18 H 3.664432 4.524278 2.647763 4.447371 3.307029 19 H 4.640248 5.154792 4.440185 2.602732 3.307211 20 C 2.590869 4.087174 3.291866 4.295576 1.408749 21 O 2.746658 4.404125 3.443300 5.417434 2.274173 22 C 3.766155 4.781927 4.713187 2.815358 1.391323 23 O 4.741762 5.640694 5.856208 2.953279 2.270267 16 17 18 19 20 16 C 0.000000 17 C 1.400849 0.000000 18 H 1.078941 2.223070 0.000000 19 H 2.207088 1.080325 2.670641 0.000000 20 C 1.471893 2.311948 2.210298 3.312804 0.000000 21 O 2.433755 3.490777 2.812949 4.461197 1.202095 22 C 2.319405 1.486043 3.309116 2.221269 2.269690 23 O 3.489929 2.438772 4.438129 2.804622 3.406344 21 22 23 21 O 0.000000 22 C 3.401091 0.000000 23 O 4.468356 1.201429 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192252 -1.087557 -0.528362 2 6 0 1.101147 -1.419732 0.289808 3 6 0 1.706110 1.220369 -0.094919 4 6 0 2.465218 0.265109 -0.755960 5 1 0 2.592933 -1.841943 -1.201163 6 1 0 3.050366 0.567245 -1.623620 7 6 0 0.834879 -0.552486 1.510441 8 1 0 -0.206086 -0.646185 1.830803 9 1 0 1.431689 -0.977799 2.326609 10 6 0 1.232864 0.943418 1.309460 11 1 0 0.428799 1.629529 1.587681 12 1 0 2.071894 1.179880 1.979171 13 1 0 1.764062 2.262928 -0.397639 14 1 0 0.774618 -2.453976 0.370282 15 8 0 -1.990438 0.170394 0.440011 16 6 0 -0.352450 0.645882 -1.153992 17 6 0 -0.447364 -0.747152 -1.040737 18 1 0 -0.040072 1.205693 -2.021832 19 1 0 -0.205979 -1.452344 -1.822746 20 6 0 -1.356090 1.224625 -0.246120 21 8 0 -1.658659 2.369077 -0.037041 22 6 0 -1.598709 -1.029781 -0.144718 23 8 0 -2.142075 -2.070621 0.109912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2135793 0.8571147 0.6592433 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.0452920569 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.34D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998645 0.036369 0.003933 0.037013 Ang= 5.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677032421 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0091 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 -0.004687613 -0.004968035 -0.003567353 2 6 0.001437704 0.005330466 0.002135834 3 6 -0.004585625 0.000559904 0.000793550 4 6 -0.002553496 0.003208333 -0.005298196 5 1 0.002499172 0.000492614 0.000569196 6 1 0.002493343 -0.002225671 0.001547067 7 6 -0.000618355 -0.002105913 0.002369765 8 1 0.001638493 0.000159027 0.001244959 9 1 0.000240342 0.000412233 0.000173152 10 6 0.002282710 -0.002030681 0.001321792 11 1 -0.000873319 -0.001149677 0.000012705 12 1 -0.000550022 0.000460728 0.000028412 13 1 0.000584962 0.000021038 0.000217420 14 1 0.001576588 -0.000113992 -0.000226034 15 8 -0.003223217 0.001040081 -0.003413268 16 6 0.001286074 0.001954704 0.001080567 17 6 0.002792073 -0.001615487 0.000531896 18 1 0.001182093 0.000201232 -0.000466714 19 1 -0.001736896 -0.000657927 -0.000984066 20 6 0.000219376 0.002288862 0.000819244 21 8 0.000039304 0.000615704 0.000746365 22 6 -0.000232105 -0.001172697 -0.000658431 23 8 0.000788413 -0.000704846 0.001022139 ------------------------------------------------------------------- Cartesian Forces: Max 0.005330466 RMS 0.001980614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003563794 RMS 0.001110082 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04019 -0.00070 0.00320 0.00656 0.00746 Eigenvalues --- 0.01050 0.01063 0.01234 0.01736 0.01933 Eigenvalues --- 0.02249 0.02344 0.02470 0.02929 0.03057 Eigenvalues --- 0.03148 0.03270 0.03681 0.03828 0.04022 Eigenvalues --- 0.04169 0.04272 0.04381 0.04680 0.04999 Eigenvalues --- 0.05218 0.06092 0.06868 0.07044 0.07366 Eigenvalues --- 0.08112 0.09378 0.10244 0.10550 0.11107 Eigenvalues --- 0.13314 0.13614 0.16598 0.17434 0.19375 Eigenvalues --- 0.20403 0.21368 0.22714 0.23411 0.24103 Eigenvalues --- 0.24816 0.25540 0.25829 0.27760 0.27877 Eigenvalues --- 0.28438 0.28983 0.29021 0.29293 0.29481 Eigenvalues --- 0.29514 0.29563 0.29647 0.29833 0.29933 Eigenvalues --- 0.32571 0.75118 0.75942 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D4 D69 1 -0.60731 -0.60728 0.13058 -0.12643 0.11995 D71 R2 D29 A8 D1 1 0.11402 -0.10857 0.09825 0.09774 -0.09506 RFO step: Lambda0=1.032860106D-04 Lambda=-3.39336419D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.10599918 RMS(Int)= 0.00361938 Iteration 2 RMS(Cart)= 0.00469700 RMS(Int)= 0.00122712 Iteration 3 RMS(Cart)= 0.00000723 RMS(Int)= 0.00122710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65253 -0.00226 0.00000 -0.00442 -0.00419 2.64833 R2 2.64293 0.00033 0.00000 0.01004 0.00973 2.65265 R3 2.05477 0.00053 0.00000 -0.00025 -0.00025 2.05452 R4 2.87397 0.00139 0.00000 -0.00692 -0.00664 2.86733 R5 2.05516 -0.00015 0.00000 -0.00010 -0.00010 2.05507 R6 4.06208 0.00219 0.00000 0.17255 0.17202 4.23410 R7 2.62239 0.00197 0.00000 0.00559 0.00506 2.62746 R8 2.84900 0.00236 0.00000 0.00631 0.00730 2.85631 R9 2.05444 -0.00004 0.00000 0.00115 0.00115 2.05559 R10 4.50744 -0.00226 0.00000 -0.19362 -0.19388 4.31356 R11 2.05843 -0.00081 0.00000 -0.00120 -0.00120 2.05724 R12 2.06579 -0.00131 0.00000 0.00040 0.00040 2.06619 R13 2.07285 0.00007 0.00000 0.00165 0.00165 2.07450 R14 2.94974 -0.00070 0.00000 -0.00746 -0.00582 2.94392 R15 2.06549 0.00016 0.00000 0.00016 0.00016 2.06565 R16 2.07732 -0.00028 0.00000 -0.00179 -0.00179 2.07553 R17 2.66215 0.00029 0.00000 -0.01427 -0.01408 2.64807 R18 2.62922 0.00122 0.00000 0.00676 0.00704 2.63626 R19 2.64722 0.00356 0.00000 0.01941 0.01780 2.66502 R20 2.03890 0.00076 0.00000 0.00066 0.00066 2.03957 R21 2.78148 0.00100 0.00000 0.01288 0.01275 2.79422 R22 2.04152 0.00054 0.00000 -0.00057 -0.00057 2.04095 R23 2.80821 0.00059 0.00000 -0.00857 -0.00861 2.79960 R24 2.27163 0.00075 0.00000 -0.00054 -0.00054 2.27109 R25 2.27037 0.00043 0.00000 0.00145 0.00145 2.27183 A1 2.06627 -0.00017 0.00000 0.00467 0.00499 2.07127 A2 2.07479 0.00205 0.00000 0.00879 0.00832 2.08311 A3 2.09255 -0.00133 0.00000 -0.00088 -0.00176 2.09079 A4 2.05892 0.00166 0.00000 0.01462 0.01408 2.07300 A5 2.09621 -0.00131 0.00000 -0.00300 -0.00381 2.09240 A6 1.69626 -0.00253 0.00000 -0.01550 -0.01529 1.68097 A7 2.01566 -0.00076 0.00000 0.00546 0.00632 2.02198 A8 1.76425 0.00292 0.00000 -0.04009 -0.04208 1.72217 A9 1.69821 0.00051 0.00000 0.02061 0.02223 1.72044 A10 2.08173 -0.00064 0.00000 0.00726 0.00645 2.08818 A11 2.09247 -0.00018 0.00000 -0.01108 -0.01159 2.08087 A12 1.66574 -0.00175 0.00000 0.00478 0.00382 1.66956 A13 2.04011 0.00063 0.00000 -0.01610 -0.01603 2.02408 A14 1.66941 0.00308 0.00000 0.05246 0.05107 1.72047 A15 1.72474 -0.00078 0.00000 -0.00540 -0.00368 1.72106 A16 2.07315 -0.00036 0.00000 -0.01291 -0.01305 2.06010 A17 2.09756 -0.00185 0.00000 -0.00516 -0.00540 2.09216 A18 2.07414 0.00265 0.00000 0.02292 0.02295 2.09709 A19 1.93163 0.00123 0.00000 -0.00054 -0.00027 1.93136 A20 1.85545 0.00033 0.00000 0.00347 0.00371 1.85916 A21 1.98068 -0.00119 0.00000 -0.00796 -0.00874 1.97194 A22 1.84088 -0.00046 0.00000 -0.00127 -0.00140 1.83948 A23 1.94192 -0.00026 0.00000 0.00604 0.00591 1.94783 A24 1.90569 0.00042 0.00000 0.00063 0.00123 1.90692 A25 1.95629 0.00048 0.00000 0.00783 0.00777 1.96407 A26 1.93127 0.00051 0.00000 0.00239 0.00247 1.93374 A27 1.86336 -0.00022 0.00000 -0.00311 -0.00316 1.86020 A28 1.96193 -0.00089 0.00000 -0.00788 -0.00824 1.95369 A29 1.89896 -0.00001 0.00000 0.00418 0.00457 1.90353 A30 1.84562 0.00013 0.00000 -0.00382 -0.00383 1.84179 A31 1.89026 0.00123 0.00000 0.00405 0.00379 1.89405 A32 1.83598 -0.00051 0.00000 0.03194 0.02676 1.86274 A33 1.55310 -0.00062 0.00000 0.04864 0.05103 1.60413 A34 1.79252 0.00120 0.00000 -0.04699 -0.04480 1.74772 A35 2.21505 0.00060 0.00000 -0.01209 -0.01236 2.20269 A36 1.87018 0.00023 0.00000 -0.00750 -0.00780 1.86238 A37 2.08235 -0.00082 0.00000 -0.00147 -0.00155 2.08080 A38 1.88849 -0.00052 0.00000 -0.01222 -0.01777 1.87072 A39 1.65375 -0.00043 0.00000 -0.04576 -0.04412 1.60963 A40 1.69653 0.00185 0.00000 0.02963 0.03284 1.72937 A41 2.18396 0.00092 0.00000 0.01084 0.01192 2.19588 A42 1.86541 -0.00057 0.00000 0.00415 0.00299 1.86840 A43 2.07765 -0.00081 0.00000 0.00571 0.00550 2.08314 A44 1.88937 -0.00050 0.00000 0.00336 0.00231 1.89167 A45 2.11112 0.00015 0.00000 0.00425 0.00474 2.11586 A46 2.28266 0.00037 0.00000 -0.00768 -0.00716 2.27550 A47 1.88334 -0.00005 0.00000 0.00607 0.00522 1.88856 A48 2.13047 0.00015 0.00000 -0.00946 -0.00907 2.12140 A49 2.26915 -0.00009 0.00000 0.00343 0.00387 2.27303 D1 -0.66858 -0.00052 0.00000 0.02859 0.02856 -0.64002 D2 2.98646 0.00055 0.00000 -0.00922 -0.01002 2.97644 D3 1.19265 0.00187 0.00000 -0.02320 -0.02585 1.16680 D4 2.80613 -0.00205 0.00000 -0.01210 -0.01140 2.79473 D5 0.17798 -0.00097 0.00000 -0.04991 -0.04998 0.12800 D6 -1.61583 0.00035 0.00000 -0.06389 -0.06581 -1.68164 D7 0.07474 -0.00063 0.00000 -0.04986 -0.05001 0.02473 D8 -2.76965 -0.00275 0.00000 -0.07210 -0.07124 -2.84089 D9 2.87974 0.00158 0.00000 -0.00684 -0.00789 2.87185 D10 0.03535 -0.00054 0.00000 -0.02908 -0.02912 0.00622 D11 2.75625 0.00052 0.00000 0.01992 0.01937 2.77561 D12 -1.53638 0.00076 0.00000 0.02005 0.01961 -1.51676 D13 0.55860 0.00081 0.00000 0.01847 0.01847 0.57708 D14 -0.87549 -0.00070 0.00000 0.05338 0.05335 -0.82214 D15 1.11508 -0.00047 0.00000 0.05351 0.05359 1.16867 D16 -3.07313 -0.00042 0.00000 0.05193 0.05245 -3.02067 D17 0.93442 0.00121 0.00000 0.05728 0.05814 0.99256 D18 2.92499 0.00144 0.00000 0.05742 0.05838 2.98337 D19 -1.26322 0.00149 0.00000 0.05583 0.05724 -1.20597 D20 -1.16250 -0.00162 0.00000 0.14507 0.14266 -1.01984 D21 1.09656 -0.00100 0.00000 0.12996 0.12950 1.22607 D22 -3.09051 -0.00160 0.00000 0.13192 0.13130 -2.95921 D23 0.93928 0.00013 0.00000 0.14530 0.14311 1.08239 D24 -3.08484 0.00075 0.00000 0.13019 0.12995 -2.95489 D25 -0.98873 0.00015 0.00000 0.13215 0.13175 -0.85698 D26 2.99619 0.00020 0.00000 0.14703 0.14522 3.14141 D27 -1.02793 0.00082 0.00000 0.13192 0.13207 -0.89586 D28 1.06818 0.00022 0.00000 0.13388 0.13386 1.20204 D29 0.61153 0.00016 0.00000 0.01622 0.01651 0.62804 D30 -2.82323 0.00148 0.00000 0.03342 0.03290 -2.79033 D31 -2.93215 -0.00025 0.00000 -0.04292 -0.04208 -2.97424 D32 -0.08373 0.00107 0.00000 -0.02572 -0.02569 -0.10942 D33 -1.12681 -0.00228 0.00000 -0.04894 -0.04680 -1.17361 D34 1.72161 -0.00096 0.00000 -0.03174 -0.03041 1.69121 D35 -0.65143 0.00018 0.00000 0.02695 0.02690 -0.62453 D36 -2.85657 0.00058 0.00000 0.02951 0.02990 -2.82667 D37 1.42631 0.00030 0.00000 0.03454 0.03493 1.46124 D38 2.88042 0.00074 0.00000 0.08341 0.08286 2.96328 D39 0.67527 0.00115 0.00000 0.08597 0.08586 0.76113 D40 -1.32504 0.00087 0.00000 0.09100 0.09089 -1.23414 D41 1.08479 -0.00017 0.00000 0.06460 0.06340 1.14820 D42 -1.12035 0.00023 0.00000 0.06716 0.06641 -1.05395 D43 -3.12066 -0.00005 0.00000 0.07219 0.07144 -3.04922 D44 0.85034 0.00111 0.00000 0.14921 0.15137 1.00170 D45 -1.38621 0.00078 0.00000 0.13974 0.13925 -1.24696 D46 2.80500 0.00164 0.00000 0.13422 0.13433 2.93934 D47 -1.24755 0.00155 0.00000 0.13220 0.13442 -1.11312 D48 2.79909 0.00121 0.00000 0.12273 0.12231 2.92140 D49 0.70712 0.00208 0.00000 0.11722 0.11739 0.82451 D50 2.96957 0.00035 0.00000 0.13780 0.13955 3.10912 D51 0.73302 0.00001 0.00000 0.12833 0.12743 0.86045 D52 -1.35895 0.00088 0.00000 0.12281 0.12252 -1.23644 D53 0.07147 -0.00001 0.00000 -0.04193 -0.04199 0.02949 D54 2.25989 0.00036 0.00000 -0.03874 -0.03906 2.22083 D55 -1.98517 -0.00001 0.00000 -0.04544 -0.04574 -2.03091 D56 -2.12069 -0.00050 0.00000 -0.03982 -0.03950 -2.16019 D57 0.06773 -0.00014 0.00000 -0.03663 -0.03657 0.03115 D58 2.10585 -0.00051 0.00000 -0.04334 -0.04326 2.06260 D59 2.13769 -0.00004 0.00000 -0.04215 -0.04198 2.09571 D60 -1.95708 0.00032 0.00000 -0.03896 -0.03904 -1.99613 D61 0.08105 -0.00005 0.00000 -0.04566 -0.04573 0.03532 D62 -0.16925 0.00157 0.00000 -0.01564 -0.01472 -0.18397 D63 2.98083 0.00076 0.00000 -0.00764 -0.00619 2.97464 D64 0.22099 -0.00136 0.00000 -0.03452 -0.03591 0.18508 D65 -2.94123 -0.00091 0.00000 -0.03299 -0.03481 -2.97604 D66 0.17297 -0.00024 0.00000 -0.15452 -0.15543 0.01754 D67 -1.74265 0.00024 0.00000 -0.08809 -0.08740 -1.83005 D68 1.98380 0.00139 0.00000 -0.12431 -0.12443 1.85938 D69 1.92584 -0.00122 0.00000 -0.06944 -0.07125 1.85458 D70 0.01022 -0.00074 0.00000 -0.00302 -0.00322 0.00699 D71 -2.54651 0.00041 0.00000 -0.03923 -0.04025 -2.58676 D72 -1.72600 -0.00146 0.00000 -0.11243 -0.11322 -1.83922 D73 2.64157 -0.00098 0.00000 -0.04600 -0.04519 2.59638 D74 0.08484 0.00017 0.00000 -0.08222 -0.08221 0.00262 D75 -1.88205 -0.00112 0.00000 0.05026 0.05398 -1.82808 D76 1.24992 -0.00021 0.00000 0.04129 0.04449 1.29441 D77 0.04712 -0.00111 0.00000 0.06344 0.06272 0.10983 D78 -3.10410 -0.00019 0.00000 0.05447 0.05323 -3.05087 D79 2.72439 -0.00087 0.00000 0.02084 0.02067 2.74506 D80 -0.42683 0.00005 0.00000 0.01187 0.01119 -0.41564 D81 1.75620 0.00090 0.00000 0.07425 0.07038 1.82658 D82 -1.36257 0.00040 0.00000 0.07276 0.06936 -1.29321 D83 -0.19080 0.00091 0.00000 0.07518 0.07617 -0.11463 D84 2.97361 0.00041 0.00000 0.07369 0.07515 3.04875 D85 -2.78971 0.00129 0.00000 0.03951 0.03937 -2.75034 D86 0.37470 0.00080 0.00000 0.03802 0.03834 0.41305 Item Value Threshold Converged? Maximum Force 0.003564 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.431219 0.001800 NO RMS Displacement 0.105920 0.001200 NO Predicted change in Energy=-2.382823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.465579 -0.754934 -0.536596 2 6 0 1.452126 -1.414616 0.171755 3 6 0 1.550842 1.312150 0.256325 4 6 0 2.506049 0.647848 -0.504902 5 1 0 3.018993 -1.294188 -1.301418 6 1 0 3.086281 1.190500 -1.249215 7 6 0 1.004001 -0.845964 1.505208 8 1 0 0.004944 -1.207945 1.762762 9 1 0 1.672565 -1.269724 2.265845 10 6 0 1.082652 0.708911 1.560745 11 1 0 0.135938 1.154682 1.876782 12 1 0 1.815715 1.004018 2.323535 13 1 0 1.462893 2.393131 0.172683 14 1 0 1.306430 -2.484138 0.039318 15 8 0 -1.906432 -0.013922 0.398032 16 6 0 -0.226745 0.722683 -1.048725 17 6 0 -0.247203 -0.686703 -1.094204 18 1 0 0.091144 1.381581 -1.842243 19 1 0 0.059731 -1.296540 -1.931067 20 6 0 -1.342492 1.135880 -0.170799 21 8 0 -1.760266 2.231182 0.094009 22 6 0 -1.377791 -1.132322 -0.246858 23 8 0 -1.822098 -2.233891 -0.061333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401438 0.000000 3 C 2.395476 2.729862 0.000000 4 C 1.403724 2.412960 1.390390 0.000000 5 H 1.087204 2.154022 3.372688 2.160799 0.000000 6 H 2.162825 3.387661 2.153839 1.088642 2.486147 7 C 2.512660 1.517326 2.552685 2.920303 3.483998 8 H 3.398086 2.160637 3.318137 3.852505 4.298968 9 H 2.957626 2.110640 3.273998 3.471141 3.812981 10 C 2.907605 2.564209 1.511493 2.509320 3.994220 11 H 3.859826 3.352724 2.156996 3.398048 4.940640 12 H 3.420027 3.257628 2.106765 2.933168 4.457567 13 H 3.379167 3.807762 1.087774 2.143201 4.265061 14 H 2.159965 1.087495 3.810332 3.397735 2.479199 15 O 4.531789 3.645964 3.705576 4.552276 5.365354 16 C 3.113557 2.979299 2.282639 2.787384 3.829679 17 C 2.770338 2.240587 3.008705 3.115879 3.328666 18 H 3.450703 3.705020 2.557250 2.856328 4.003065 19 H 2.833018 2.524790 3.716633 3.434977 3.025508 20 C 4.267364 3.798982 2.929998 3.893722 5.119188 21 O 5.212708 4.859769 3.440117 4.589890 6.100555 22 C 3.872707 2.874605 3.847795 4.280164 4.524379 23 O 4.560412 3.383206 4.904287 5.218623 5.084979 6 7 8 9 10 6 H 0.000000 7 C 4.008731 0.000000 8 H 4.931448 1.093380 0.000000 9 H 4.517404 1.097779 1.742949 0.000000 10 C 3.484585 1.557853 2.208303 2.181779 0.000000 11 H 4.298565 2.212281 2.369001 2.896609 1.093096 12 H 3.796531 2.179673 2.913098 2.278975 1.098325 13 H 2.470526 3.532414 4.197823 4.223956 2.215378 14 H 4.281490 2.218989 2.508544 2.562475 3.544062 15 O 5.393629 3.223160 2.634680 4.227882 3.287706 16 C 3.351894 3.240056 3.418400 4.308531 2.919596 17 C 3.828843 2.889260 2.915052 3.913484 3.281007 18 H 3.059255 4.123190 4.439497 5.138745 3.607756 19 H 3.976217 3.592026 3.695297 4.496223 4.154630 20 C 4.558508 3.498963 3.323816 4.562317 3.010294 21 O 5.135785 4.370525 4.210498 5.362607 3.542712 22 C 5.131097 2.970634 2.440542 3.954393 3.565297 23 O 6.101614 3.516707 2.778123 4.307905 4.441710 11 12 13 14 15 11 H 0.000000 12 H 1.744689 0.000000 13 H 2.489683 2.584624 0.000000 14 H 4.241148 4.200506 4.881601 0.000000 15 O 2.779139 4.312556 4.146932 4.068553 0.000000 16 C 2.979388 3.952585 2.671538 3.717279 2.336031 17 C 3.516284 4.335333 3.743636 2.632380 2.330760 18 H 3.726210 4.524423 2.639101 4.467771 3.310071 19 H 4.529240 5.145647 4.473064 2.616690 3.306903 20 C 2.525608 4.026582 3.093356 4.490598 1.401300 21 O 2.816509 4.389118 3.228185 5.625110 2.270305 22 C 3.468661 4.622699 4.546902 3.018997 1.395050 23 O 4.367221 5.422668 5.679372 3.140133 2.268566 16 17 18 19 20 16 C 0.000000 17 C 1.410268 0.000000 18 H 1.079293 2.225273 0.000000 19 H 2.222129 1.080023 2.679778 0.000000 20 C 1.478640 2.318220 2.215719 3.313825 0.000000 21 O 2.435795 3.495034 2.810448 4.456248 1.201810 22 C 2.325712 1.481486 3.320050 2.220359 2.269751 23 O 3.501631 2.437398 4.461365 2.813505 3.405489 21 22 23 21 O 0.000000 22 C 3.402299 0.000000 23 O 4.468202 1.202199 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332510 -0.752558 -0.663546 2 6 0 1.352056 -1.383938 0.113690 3 6 0 1.450882 1.344017 0.088393 4 6 0 2.372526 0.650384 -0.687900 5 1 0 2.852431 -1.321208 -1.430574 6 1 0 2.918747 1.163612 -1.477445 7 6 0 0.962304 -0.763969 1.442603 8 1 0 -0.023986 -1.115308 1.757678 9 1 0 1.664234 -1.158279 2.188882 10 6 0 1.041317 0.791858 1.434493 11 1 0 0.108851 1.249907 1.774431 12 1 0 1.806851 1.115935 2.152302 13 1 0 1.357945 2.420992 -0.033010 14 1 0 1.202053 -2.457722 0.029226 15 8 0 -1.995096 0.025845 0.433279 16 6 0 -0.381644 0.705266 -1.113393 17 6 0 -0.402266 -0.704816 -1.103428 18 1 0 -0.099826 1.332859 -1.945005 19 1 0 -0.131664 -1.346681 -1.928797 20 6 0 -1.458214 1.152559 -0.203832 21 8 0 -1.865344 2.257454 0.036581 22 6 0 -1.493900 -1.116872 -0.190551 23 8 0 -1.928193 -2.210260 0.056783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2041126 0.8618562 0.6631053 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.8425467987 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997676 -0.047828 0.001205 -0.048523 Ang= -7.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678797488 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0092 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 -0.004014364 -0.000789353 -0.001287483 2 6 0.000143113 0.005765678 -0.000556285 3 6 -0.004390589 0.004090437 -0.000538976 4 6 -0.000580704 -0.006039833 -0.002423203 5 1 0.001653012 0.000202572 0.000367885 6 1 0.000843897 -0.000656155 0.001344633 7 6 0.000761919 -0.001727244 0.001485599 8 1 0.000815219 -0.000106612 0.000747972 9 1 0.000055680 0.000257362 0.000099695 10 6 0.001743883 -0.001265061 0.001073841 11 1 -0.000160396 -0.000323915 0.000017223 12 1 -0.000165399 0.000172912 -0.000060146 13 1 -0.000315830 -0.000008573 0.000000047 14 1 0.000453596 0.000193848 -0.000464509 15 8 -0.001662931 0.000840338 -0.002121559 16 6 0.000140820 -0.006081218 0.002395788 17 6 0.003457274 0.004685086 0.001410372 18 1 0.000119574 0.000289805 -0.000630608 19 1 -0.000895470 -0.000197929 -0.000611222 20 6 0.000809222 0.002519203 0.000234916 21 8 0.000253027 0.000775304 0.000574651 22 6 0.000356411 -0.002167127 -0.001422770 23 8 0.000579034 -0.000429526 0.000364140 ------------------------------------------------------------------- Cartesian Forces: Max 0.006081218 RMS 0.001919825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004165887 RMS 0.000910655 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03520 -0.00464 0.00320 0.00617 0.00756 Eigenvalues --- 0.00949 0.01054 0.01147 0.01703 0.02018 Eigenvalues --- 0.02268 0.02353 0.02404 0.02920 0.03076 Eigenvalues --- 0.03230 0.03333 0.03719 0.03933 0.04040 Eigenvalues --- 0.04170 0.04254 0.04396 0.04703 0.04988 Eigenvalues --- 0.05150 0.06226 0.06871 0.07079 0.07556 Eigenvalues --- 0.08126 0.09729 0.10303 0.10585 0.11191 Eigenvalues --- 0.13275 0.14188 0.16661 0.17467 0.19397 Eigenvalues --- 0.20429 0.21374 0.23365 0.23681 0.24124 Eigenvalues --- 0.24829 0.25570 0.26596 0.27879 0.28012 Eigenvalues --- 0.28440 0.29021 0.29036 0.29297 0.29488 Eigenvalues --- 0.29554 0.29608 0.29700 0.29855 0.29935 Eigenvalues --- 0.32709 0.75120 0.75951 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D4 R19 1 0.60811 0.59941 -0.13663 0.12891 -0.12063 D1 D67 D69 D73 D71 1 0.11417 0.11128 -0.10771 0.10101 -0.09648 RFO step: Lambda0=1.528588654D-04 Lambda=-4.83084259D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.04568536 RMS(Int)= 0.00165098 Iteration 2 RMS(Cart)= 0.00182558 RMS(Int)= 0.00057260 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00057260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64833 -0.00381 0.00000 -0.03482 -0.03464 2.61370 R2 2.65265 -0.00417 0.00000 -0.02382 -0.02280 2.62986 R3 2.05452 0.00048 0.00000 0.00284 0.00284 2.05736 R4 2.86733 0.00074 0.00000 -0.00189 -0.00201 2.86532 R5 2.05507 -0.00019 0.00000 -0.00019 -0.00019 2.05488 R6 4.23410 -0.00030 0.00000 -0.11653 -0.11616 4.11794 R7 2.62746 0.00232 0.00000 0.01418 0.01497 2.64243 R8 2.85631 0.00117 0.00000 -0.00204 -0.00247 2.85384 R9 2.05559 0.00002 0.00000 -0.00347 -0.00347 2.05212 R10 4.31356 -0.00204 0.00000 0.20639 0.20587 4.51943 R11 2.05724 -0.00080 0.00000 -0.00294 -0.00294 2.05430 R12 2.06619 -0.00053 0.00000 -0.00012 -0.00012 2.06606 R13 2.07450 0.00000 0.00000 0.00006 0.00006 2.07456 R14 2.94392 -0.00014 0.00000 0.01667 0.01590 2.95981 R15 2.06565 0.00001 0.00000 -0.00083 -0.00083 2.06482 R16 2.07553 -0.00011 0.00000 0.00014 0.00014 2.07568 R17 2.64807 0.00014 0.00000 0.01755 0.01733 2.66540 R18 2.63626 0.00131 0.00000 0.00209 0.00167 2.63793 R19 2.66502 -0.00289 0.00000 -0.06296 -0.06278 2.60224 R20 2.03957 0.00068 0.00000 -0.00069 -0.00069 2.03888 R21 2.79422 -0.00002 0.00000 -0.01712 -0.01680 2.77742 R22 2.04095 0.00033 0.00000 0.00380 0.00380 2.04474 R23 2.79960 -0.00052 0.00000 0.00094 0.00086 2.80046 R24 2.27109 0.00075 0.00000 0.00125 0.00125 2.27235 R25 2.27183 0.00024 0.00000 -0.00082 -0.00082 2.27101 A1 2.07127 -0.00002 0.00000 0.00385 0.00347 2.07474 A2 2.08311 0.00109 0.00000 0.03901 0.03884 2.12195 A3 2.09079 -0.00085 0.00000 -0.02912 -0.02985 2.06094 A4 2.07300 0.00130 0.00000 -0.00655 -0.00809 2.06491 A5 2.09240 -0.00118 0.00000 -0.01845 -0.01760 2.07480 A6 1.68097 -0.00150 0.00000 0.02823 0.02785 1.70883 A7 2.02198 -0.00044 0.00000 0.01483 0.01504 2.03702 A8 1.72217 0.00216 0.00000 0.03853 0.03944 1.76161 A9 1.72044 0.00011 0.00000 -0.04506 -0.04538 1.67507 A10 2.08818 -0.00135 0.00000 -0.00573 -0.00692 2.08126 A11 2.08087 0.00085 0.00000 0.01835 0.01685 2.09772 A12 1.66956 -0.00188 0.00000 -0.04048 -0.04105 1.62850 A13 2.02408 0.00037 0.00000 0.02560 0.02435 2.04844 A14 1.72047 0.00244 0.00000 -0.02013 -0.02058 1.69989 A15 1.72106 -0.00023 0.00000 -0.02490 -0.02400 1.69706 A16 2.06010 0.00079 0.00000 0.00896 0.00899 2.06910 A17 2.09216 -0.00083 0.00000 0.00593 0.00502 2.09718 A18 2.09709 0.00016 0.00000 0.00121 0.00011 2.09720 A19 1.93136 0.00083 0.00000 0.01424 0.01439 1.94574 A20 1.85916 0.00018 0.00000 -0.00832 -0.00845 1.85071 A21 1.97194 -0.00100 0.00000 -0.01394 -0.01448 1.95746 A22 1.83948 -0.00036 0.00000 0.00757 0.00760 1.84708 A23 1.94783 -0.00018 0.00000 0.01290 0.01326 1.96109 A24 1.90692 0.00060 0.00000 -0.01255 -0.01285 1.89407 A25 1.96407 -0.00041 0.00000 0.00797 0.00722 1.97129 A26 1.93374 0.00025 0.00000 -0.00346 -0.00322 1.93053 A27 1.86020 0.00013 0.00000 -0.00119 -0.00099 1.85921 A28 1.95369 -0.00014 0.00000 0.00479 0.00490 1.95860 A29 1.90353 0.00028 0.00000 -0.00961 -0.00928 1.89425 A30 1.84179 -0.00006 0.00000 0.00045 0.00034 1.84213 A31 1.89405 0.00021 0.00000 -0.00087 -0.00118 1.89287 A32 1.86274 -0.00005 0.00000 -0.04091 -0.04145 1.82129 A33 1.60413 -0.00013 0.00000 -0.03222 -0.03119 1.57294 A34 1.74772 -0.00016 0.00000 -0.03214 -0.03155 1.71617 A35 2.20269 -0.00032 0.00000 0.02397 0.02114 2.22383 A36 1.86238 0.00144 0.00000 0.01382 0.01271 1.87509 A37 2.08080 -0.00099 0.00000 0.02041 0.01797 2.09877 A38 1.87072 0.00017 0.00000 0.04912 0.04853 1.91925 A39 1.60963 -0.00022 0.00000 -0.01871 -0.01923 1.59040 A40 1.72937 0.00058 0.00000 -0.00610 -0.00725 1.72212 A41 2.19588 0.00027 0.00000 0.01799 0.01722 2.21310 A42 1.86840 0.00026 0.00000 0.01688 0.01756 1.88596 A43 2.08314 -0.00083 0.00000 -0.05057 -0.05079 2.03235 A44 1.89167 -0.00118 0.00000 -0.00855 -0.00819 1.88349 A45 2.11586 0.00076 0.00000 -0.00125 -0.00159 2.11426 A46 2.27550 0.00043 0.00000 0.00934 0.00898 2.28448 A47 1.88856 -0.00056 0.00000 -0.01525 -0.01546 1.87310 A48 2.12140 0.00066 0.00000 0.01356 0.01357 2.13497 A49 2.27303 -0.00009 0.00000 0.00208 0.00209 2.27511 D1 -0.64002 -0.00093 0.00000 -0.03875 -0.03873 -0.67875 D2 2.97644 -0.00009 0.00000 -0.01914 -0.01904 2.95740 D3 1.16680 0.00102 0.00000 0.02130 0.02190 1.18870 D4 2.79473 -0.00163 0.00000 -0.08537 -0.08625 2.70848 D5 0.12800 -0.00079 0.00000 -0.06576 -0.06656 0.06144 D6 -1.68164 0.00032 0.00000 -0.02532 -0.02562 -1.70726 D7 0.02473 -0.00054 0.00000 0.00243 0.00254 0.02727 D8 -2.84089 -0.00108 0.00000 -0.06192 -0.06179 -2.90269 D9 2.87185 0.00049 0.00000 0.06098 0.06000 2.93184 D10 0.00622 -0.00004 0.00000 -0.00337 -0.00434 0.00189 D11 2.77561 0.00070 0.00000 0.10010 0.10008 2.87569 D12 -1.51676 0.00078 0.00000 0.11150 0.11148 -1.40528 D13 0.57708 0.00105 0.00000 0.08233 0.08219 0.65926 D14 -0.82214 -0.00033 0.00000 0.07266 0.07228 -0.74986 D15 1.16867 -0.00025 0.00000 0.08405 0.08368 1.25235 D16 -3.02067 0.00002 0.00000 0.05488 0.05439 -2.96629 D17 0.99256 0.00083 0.00000 0.04586 0.04597 1.03853 D18 2.98337 0.00090 0.00000 0.05726 0.05737 3.04074 D19 -1.20597 0.00117 0.00000 0.02809 0.02807 -1.17790 D20 -1.01984 -0.00139 0.00000 0.03883 0.03958 -0.98026 D21 1.22607 -0.00113 0.00000 0.06502 0.06495 1.29102 D22 -2.95921 -0.00195 0.00000 0.00861 0.00861 -2.95061 D23 1.08239 0.00007 0.00000 0.04728 0.04855 1.13094 D24 -2.95489 0.00032 0.00000 0.07346 0.07393 -2.88096 D25 -0.85698 -0.00050 0.00000 0.01705 0.01758 -0.83940 D26 3.14141 0.00018 0.00000 0.06105 0.06160 -3.08017 D27 -0.89586 0.00043 0.00000 0.08723 0.08697 -0.80889 D28 1.20204 -0.00038 0.00000 0.03082 0.03062 1.23267 D29 0.62804 0.00070 0.00000 -0.02294 -0.02315 0.60489 D30 -2.79033 0.00107 0.00000 0.04238 0.04199 -2.74834 D31 -2.97424 0.00048 0.00000 0.07571 0.07588 -2.89836 D32 -0.10942 0.00086 0.00000 0.14102 0.14102 0.03160 D33 -1.17361 -0.00071 0.00000 0.02667 0.02657 -1.14704 D34 1.69121 -0.00034 0.00000 0.09198 0.09171 1.78292 D35 -0.62453 0.00023 0.00000 0.07443 0.07458 -0.54995 D36 -2.82667 0.00053 0.00000 0.06463 0.06498 -2.76169 D37 1.46124 0.00041 0.00000 0.06648 0.06671 1.52795 D38 2.96328 0.00029 0.00000 -0.01961 -0.02006 2.94322 D39 0.76113 0.00060 0.00000 -0.02941 -0.02966 0.73147 D40 -1.23414 0.00048 0.00000 -0.02756 -0.02793 -1.26208 D41 1.14820 -0.00087 0.00000 0.01272 0.01246 1.16065 D42 -1.05395 -0.00056 0.00000 0.00292 0.00285 -1.05109 D43 -3.04922 -0.00068 0.00000 0.00476 0.00459 -3.04464 D44 1.00170 -0.00083 0.00000 0.02911 0.02857 1.03027 D45 -1.24696 -0.00041 0.00000 0.02811 0.02782 -1.21914 D46 2.93934 0.00066 0.00000 0.01904 0.01934 2.95868 D47 -1.11312 0.00050 0.00000 0.04875 0.04785 -1.06528 D48 2.92140 0.00092 0.00000 0.04776 0.04710 2.96849 D49 0.82451 0.00199 0.00000 0.03868 0.03862 0.86313 D50 3.10912 -0.00044 0.00000 0.03342 0.03307 -3.14100 D51 0.86045 -0.00002 0.00000 0.03242 0.03232 0.89277 D52 -1.23644 0.00105 0.00000 0.02335 0.02384 -1.21260 D53 0.02949 0.00019 0.00000 -0.08825 -0.08827 -0.05878 D54 2.22083 0.00008 0.00000 -0.08276 -0.08286 2.13797 D55 -2.03091 0.00010 0.00000 -0.08537 -0.08535 -2.11626 D56 -2.16019 0.00001 0.00000 -0.10673 -0.10675 -2.26694 D57 0.03115 -0.00010 0.00000 -0.10124 -0.10134 -0.07018 D58 2.06260 -0.00009 0.00000 -0.10385 -0.10383 1.95876 D59 2.09571 0.00019 0.00000 -0.11583 -0.11581 1.97990 D60 -1.99613 0.00008 0.00000 -0.11034 -0.11040 -2.10653 D61 0.03532 0.00010 0.00000 -0.11295 -0.11290 -0.07758 D62 -0.18397 0.00099 0.00000 0.03402 0.03417 -0.14980 D63 2.97464 0.00046 0.00000 0.05935 0.05926 3.03390 D64 0.18508 -0.00066 0.00000 -0.02466 -0.02482 0.16025 D65 -2.97604 -0.00048 0.00000 -0.00634 -0.00657 -2.98261 D66 0.01754 -0.00006 0.00000 -0.05022 -0.04988 -0.03234 D67 -1.83005 -0.00006 0.00000 -0.07576 -0.07549 -1.90555 D68 1.85938 0.00076 0.00000 -0.03035 -0.02969 1.82969 D69 1.85458 -0.00044 0.00000 -0.11554 -0.11629 1.73830 D70 0.00699 -0.00044 0.00000 -0.14109 -0.14190 -0.13490 D71 -2.58676 0.00038 0.00000 -0.09567 -0.09609 -2.68285 D72 -1.83922 -0.00044 0.00000 -0.00340 -0.00329 -1.84250 D73 2.59638 -0.00044 0.00000 -0.02895 -0.02890 2.56748 D74 0.00262 0.00038 0.00000 0.01647 0.01690 0.01953 D75 -1.82808 -0.00112 0.00000 0.02171 0.02196 -1.80612 D76 1.29441 -0.00052 0.00000 -0.00689 -0.00662 1.28779 D77 0.10983 -0.00079 0.00000 -0.03111 -0.03147 0.07836 D78 -3.05087 -0.00019 0.00000 -0.05971 -0.06005 -3.11091 D79 2.74506 -0.00061 0.00000 0.07323 0.07321 2.81827 D80 -0.41564 -0.00002 0.00000 0.04463 0.04463 -0.37101 D81 1.82658 0.00067 0.00000 0.05894 0.05842 1.88500 D82 -1.29321 0.00046 0.00000 0.03835 0.03803 -1.25518 D83 -0.11463 0.00018 0.00000 0.00310 0.00309 -0.11154 D84 3.04875 -0.00003 0.00000 -0.01749 -0.01730 3.03146 D85 -2.75034 0.00056 0.00000 0.02139 0.02110 -2.72924 D86 0.41305 0.00035 0.00000 0.00080 0.00071 0.41376 Item Value Threshold Converged? Maximum Force 0.004166 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.172464 0.001800 NO RMS Displacement 0.046083 0.001200 NO Predicted change in Energy=-1.978776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.430147 -0.744765 -0.548167 2 6 0 1.413367 -1.388312 0.133738 3 6 0 1.573835 1.330200 0.296440 4 6 0 2.508864 0.643184 -0.483953 5 1 0 3.023687 -1.257369 -1.303302 6 1 0 3.147588 1.186584 -1.175696 7 6 0 1.021788 -0.865269 1.502000 8 1 0 0.056141 -1.265552 1.822365 9 1 0 1.761776 -1.270123 2.204638 10 6 0 1.071788 0.698586 1.573026 11 1 0 0.110838 1.129942 1.863553 12 1 0 1.776328 0.989807 2.363784 13 1 0 1.461374 2.405393 0.193647 14 1 0 1.244120 -2.446284 -0.051946 15 8 0 -1.920251 0.015529 0.383768 16 6 0 -0.261756 0.700395 -1.101275 17 6 0 -0.254978 -0.676361 -1.073868 18 1 0 0.111131 1.342338 -1.884190 19 1 0 0.020323 -1.339438 -1.883393 20 6 0 -1.356706 1.152784 -0.231453 21 8 0 -1.752723 2.258866 0.024859 22 6 0 -1.367769 -1.123973 -0.203533 23 8 0 -1.786059 -2.228480 0.018596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383109 0.000000 3 C 2.398355 2.728100 0.000000 4 C 1.391661 2.389274 1.398314 0.000000 5 H 1.088707 2.162259 3.369979 2.132716 0.000000 6 H 2.153746 3.369307 2.159747 1.087088 2.450417 7 C 2.490217 1.516262 2.564803 2.903590 3.468582 8 H 3.395077 2.169930 3.371909 3.870172 4.310011 9 H 2.881086 2.103327 3.230823 3.383401 3.728033 10 C 2.903077 2.558001 1.510185 2.509864 3.988601 11 H 3.835376 3.321211 2.153209 3.390906 4.920662 12 H 3.451908 3.280289 2.104943 2.960804 4.478083 13 H 3.378210 3.794482 1.085935 2.159111 4.254117 14 H 2.132619 1.087395 3.806825 3.366158 2.479167 15 O 4.513592 3.625782 3.734249 4.556748 5.376709 16 C 3.104957 2.948558 2.391579 2.839136 3.829856 17 C 2.736958 2.179120 3.041149 3.118978 3.337643 18 H 3.393934 3.636523 2.625794 2.863320 3.947010 19 H 2.818461 2.451893 3.780481 3.475926 3.059974 20 C 4.247500 3.776750 2.982988 3.907183 5.113272 21 O 5.181367 4.830931 3.464414 4.585896 6.077995 22 C 3.832328 2.813955 3.863414 4.269633 4.529037 23 O 4.505444 3.309904 4.902070 5.190893 5.081745 6 7 8 9 10 6 H 0.000000 7 C 3.987377 0.000000 8 H 4.955642 1.093314 0.000000 9 H 4.402561 1.097811 1.747955 0.000000 10 C 3.478873 1.566265 2.225207 2.179640 0.000000 11 H 4.296753 2.222930 2.396472 2.932958 1.092656 12 H 3.800920 2.180208 2.887702 2.265573 1.098401 13 H 2.490766 3.549966 4.254791 4.200446 2.228824 14 H 4.252497 2.227956 2.513656 2.596824 3.544071 15 O 5.430127 3.268309 2.759865 4.304160 3.291382 16 C 3.444639 3.297853 3.537468 4.348182 2.988348 17 C 3.880514 2.881131 2.971886 3.894670 3.264481 18 H 3.121905 4.143562 4.532401 5.125241 3.645493 19 H 4.081839 3.562114 3.706668 4.444037 4.148006 20 C 4.602325 3.568562 3.473133 4.640038 3.059415 21 O 5.157922 4.431713 4.350235 5.436626 3.578988 22 C 5.164515 2.947160 2.480287 3.951544 3.525524 23 O 6.117995 3.455842 2.752183 4.276022 4.376215 11 12 13 14 15 11 H 0.000000 12 H 1.744628 0.000000 13 H 2.497861 2.610091 0.000000 14 H 4.212227 4.233877 4.862745 0.000000 15 O 2.749000 4.305157 4.145236 4.032817 0.000000 16 C 3.018864 4.030406 2.748275 3.642849 2.329163 17 C 3.467707 4.326635 3.748289 2.534610 2.318739 18 H 3.753756 4.576291 2.696414 4.358261 3.321229 19 H 4.488389 5.152422 4.518239 2.465155 3.277466 20 C 2.557979 4.071574 3.113088 4.444076 1.410471 21 O 2.850987 4.419874 3.221859 5.579015 2.278035 22 C 3.396948 4.576519 4.540730 2.931458 1.395932 23 O 4.275638 5.343022 5.661206 3.038816 2.277485 16 17 18 19 20 16 C 0.000000 17 C 1.377046 0.000000 18 H 1.078930 2.205856 0.000000 19 H 2.202771 1.082032 2.683313 0.000000 20 C 1.469749 2.295483 2.218562 3.291852 0.000000 21 O 2.433103 3.473615 2.821071 4.442174 1.202473 22 C 2.314633 1.481939 3.330832 2.189784 2.276956 23 O 3.486535 2.438598 4.468855 2.769652 3.417575 21 22 23 21 O 0.000000 22 C 3.412324 0.000000 23 O 4.487475 1.201767 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303340 -0.698213 -0.711439 2 6 0 1.331835 -1.350306 0.026086 3 6 0 1.461881 1.371357 0.160879 4 6 0 2.365568 0.691151 -0.661286 5 1 0 2.864833 -1.208533 -1.492196 6 1 0 2.960461 1.237825 -1.388616 7 6 0 1.003112 -0.821932 1.408769 8 1 0 0.060804 -1.232938 1.780880 9 1 0 1.783595 -1.211002 2.075597 10 6 0 1.034520 0.742975 1.465930 11 1 0 0.083610 1.163332 1.802037 12 1 0 1.774240 1.050099 2.217577 13 1 0 1.329118 2.444055 0.056252 14 1 0 1.168343 -2.411940 -0.143120 15 8 0 -2.004254 0.009416 0.435911 16 6 0 -0.433437 0.705327 -1.136744 17 6 0 -0.405782 -0.670946 -1.099844 18 1 0 -0.110050 1.346151 -1.942260 19 1 0 -0.162723 -1.336532 -1.917591 20 6 0 -1.488944 1.149438 -0.215421 21 8 0 -1.887007 2.251948 0.052834 22 6 0 -1.466335 -1.126965 -0.170642 23 8 0 -1.857086 -2.235342 0.080470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2000967 0.8647274 0.6650816 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.3660112409 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.36D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.010596 -0.003476 -0.005822 Ang= -1.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677239103 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0090 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 0.010969135 -0.000644682 -0.007843170 2 6 -0.007635582 -0.008530701 0.004117114 3 6 0.003027790 -0.005732123 -0.006839194 4 6 -0.004265326 0.014015949 0.007105438 5 1 -0.002358798 -0.002234486 0.000106352 6 1 -0.000832052 0.000012801 -0.001284065 7 6 0.002824622 0.002849720 0.000277282 8 1 0.000185221 0.001074072 -0.000231532 9 1 -0.000865263 -0.000224523 0.000120944 10 6 -0.000921871 -0.001352343 0.000840129 11 1 -0.000853732 -0.000510079 0.000501797 12 1 -0.000513426 0.000539254 0.000012139 13 1 0.001330253 0.000912020 0.001611857 14 1 0.000742864 -0.000760800 0.002811841 15 8 -0.002021043 -0.000110361 -0.001583669 16 6 0.000248534 0.016069267 0.001887886 17 6 0.003234141 -0.024839600 -0.005104826 18 1 -0.000326936 0.000150932 -0.000599835 19 1 0.000955404 0.002319980 -0.001372861 20 6 0.001300185 0.002185173 0.005486117 21 8 -0.001036580 -0.000591055 -0.000693992 22 6 -0.004288133 0.004996972 -0.000470064 23 8 0.001100594 0.000404612 0.001144314 ------------------------------------------------------------------- Cartesian Forces: Max 0.024839600 RMS 0.005036303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016005705 RMS 0.002118870 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03517 -0.00289 0.00345 0.00618 0.00736 Eigenvalues --- 0.01021 0.01109 0.01167 0.01772 0.02028 Eigenvalues --- 0.02293 0.02372 0.02400 0.02998 0.03059 Eigenvalues --- 0.03218 0.03382 0.03781 0.04006 0.04154 Eigenvalues --- 0.04175 0.04258 0.04438 0.04646 0.05028 Eigenvalues --- 0.05163 0.06228 0.06874 0.07084 0.07556 Eigenvalues --- 0.08122 0.09862 0.10301 0.10700 0.11236 Eigenvalues --- 0.13282 0.14154 0.16725 0.17589 0.19421 Eigenvalues --- 0.20477 0.21408 0.23337 0.24016 0.24162 Eigenvalues --- 0.24827 0.25646 0.26874 0.27880 0.28094 Eigenvalues --- 0.28439 0.29020 0.29098 0.29297 0.29489 Eigenvalues --- 0.29554 0.29610 0.29706 0.29850 0.29939 Eigenvalues --- 0.33226 0.75123 0.75949 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D4 D1 1 0.61239 0.59526 -0.13776 0.12960 0.11599 D67 R19 D69 D73 D71 1 0.11423 -0.11304 -0.10774 0.10328 -0.09712 RFO step: Lambda0=1.261102882D-05 Lambda=-5.53548969D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.07600921 RMS(Int)= 0.00306701 Iteration 2 RMS(Cart)= 0.00354729 RMS(Int)= 0.00099852 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00099851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61370 0.01020 0.00000 0.07311 0.07334 2.68703 R2 2.62986 0.00982 0.00000 0.03685 0.03765 2.66751 R3 2.05736 -0.00031 0.00000 -0.00197 -0.00197 2.05539 R4 2.86532 0.00101 0.00000 -0.01250 -0.01261 2.85271 R5 2.05488 0.00014 0.00000 -0.00278 -0.00278 2.05210 R6 4.11794 0.00178 0.00000 -0.05035 -0.04997 4.06797 R7 2.64243 -0.00549 0.00000 -0.04964 -0.04914 2.59329 R8 2.85384 0.00188 0.00000 0.00265 0.00234 2.85617 R9 2.05212 0.00061 0.00000 0.00351 0.00351 2.05563 R10 4.51943 -0.00112 0.00000 0.09725 0.09664 4.61607 R11 2.05430 0.00034 0.00000 0.00141 0.00141 2.05571 R12 2.06606 -0.00063 0.00000 0.00176 0.00176 2.06782 R13 2.07456 -0.00042 0.00000 -0.00211 -0.00211 2.07245 R14 2.95981 -0.00053 0.00000 -0.02214 -0.02246 2.93735 R15 2.06482 0.00068 0.00000 -0.00003 -0.00003 2.06479 R16 2.07568 -0.00018 0.00000 0.00023 0.00023 2.07591 R17 2.66540 -0.00018 0.00000 -0.01073 -0.01100 2.65440 R18 2.63793 0.00072 0.00000 -0.01206 -0.01213 2.62580 R19 2.60224 0.01601 0.00000 0.09598 0.09594 2.69818 R20 2.03888 0.00041 0.00000 -0.00030 -0.00030 2.03859 R21 2.77742 0.00272 0.00000 -0.00770 -0.00782 2.76961 R22 2.04474 -0.00015 0.00000 -0.00243 -0.00243 2.04231 R23 2.80046 0.00198 0.00000 0.02888 0.02913 2.82959 R24 2.27235 -0.00035 0.00000 0.00023 0.00023 2.27258 R25 2.27101 -0.00054 0.00000 -0.00003 -0.00003 2.27098 A1 2.07474 -0.00305 0.00000 -0.02564 -0.02645 2.04829 A2 2.12195 -0.00169 0.00000 -0.07933 -0.07948 2.04247 A3 2.06094 0.00476 0.00000 0.11065 0.11133 2.17227 A4 2.06491 -0.00184 0.00000 -0.01420 -0.01508 2.04982 A5 2.07480 0.00168 0.00000 0.00154 0.00155 2.07635 A6 1.70883 -0.00106 0.00000 0.00117 0.00110 1.70993 A7 2.03702 0.00005 0.00000 -0.00574 -0.00550 2.03152 A8 1.76161 0.00092 0.00000 0.05921 0.05858 1.82019 A9 1.67507 0.00048 0.00000 -0.02199 -0.02138 1.65368 A10 2.08126 0.00093 0.00000 0.03964 0.03826 2.11951 A11 2.09772 -0.00087 0.00000 0.00638 0.00594 2.10366 A12 1.62850 0.00083 0.00000 -0.02830 -0.02814 1.60037 A13 2.04844 -0.00029 0.00000 -0.02479 -0.02509 2.02334 A14 1.69989 0.00039 0.00000 -0.01557 -0.01562 1.68426 A15 1.69706 -0.00055 0.00000 -0.01474 -0.01420 1.68286 A16 2.06910 0.00150 0.00000 0.00237 0.00179 2.07089 A17 2.09718 -0.00064 0.00000 0.02503 0.02465 2.12183 A18 2.09720 -0.00079 0.00000 -0.03322 -0.03273 2.06447 A19 1.94574 -0.00060 0.00000 0.00456 0.00561 1.95136 A20 1.85071 -0.00008 0.00000 -0.01701 -0.01644 1.83427 A21 1.95746 0.00188 0.00000 0.00894 0.00625 1.96371 A22 1.84708 0.00022 0.00000 0.00761 0.00723 1.85431 A23 1.96109 -0.00099 0.00000 0.00172 0.00214 1.96324 A24 1.89407 -0.00048 0.00000 -0.00759 -0.00652 1.88756 A25 1.97129 0.00109 0.00000 -0.00613 -0.00874 1.96255 A26 1.93053 0.00038 0.00000 -0.00348 -0.00273 1.92779 A27 1.85921 -0.00067 0.00000 0.01353 0.01445 1.87367 A28 1.95860 -0.00073 0.00000 0.00432 0.00513 1.96373 A29 1.89425 -0.00019 0.00000 0.00395 0.00467 1.89893 A30 1.84213 0.00004 0.00000 -0.01184 -0.01223 1.82990 A31 1.89287 0.00237 0.00000 0.01476 0.01355 1.90642 A32 1.82129 0.00001 0.00000 0.00025 -0.00168 1.81960 A33 1.57294 -0.00074 0.00000 -0.03012 -0.02985 1.54308 A34 1.71617 0.00088 0.00000 -0.04543 -0.04362 1.67255 A35 2.22383 0.00081 0.00000 0.00945 0.00923 2.23306 A36 1.87509 -0.00070 0.00000 0.02422 0.02326 1.89836 A37 2.09877 -0.00011 0.00000 -0.00171 -0.00353 2.09525 A38 1.91925 -0.00186 0.00000 -0.03278 -0.03285 1.88640 A39 1.59040 0.00086 0.00000 0.05660 0.05530 1.64570 A40 1.72212 0.00286 0.00000 0.06014 0.05842 1.78054 A41 2.21310 0.00109 0.00000 -0.04042 -0.03977 2.17333 A42 1.88596 -0.00431 0.00000 -0.06121 -0.06029 1.82567 A43 2.03235 0.00257 0.00000 0.06170 0.05674 2.08909 A44 1.88349 0.00032 0.00000 -0.00039 -0.00153 1.88196 A45 2.11426 -0.00072 0.00000 -0.00331 -0.00292 2.11134 A46 2.28448 0.00048 0.00000 0.00483 0.00524 2.28972 A47 1.87310 0.00249 0.00000 0.03492 0.03448 1.90758 A48 2.13497 -0.00136 0.00000 -0.01528 -0.01510 2.11987 A49 2.27511 -0.00113 0.00000 -0.01965 -0.01945 2.25567 D1 -0.67875 0.00137 0.00000 0.01862 0.01889 -0.65986 D2 2.95740 0.00159 0.00000 0.06000 0.05965 3.01705 D3 1.18870 0.00124 0.00000 0.08464 0.08361 1.27231 D4 2.70848 0.00064 0.00000 -0.02391 -0.02214 2.68633 D5 0.06144 0.00086 0.00000 0.01747 0.01862 0.08006 D6 -1.70726 0.00051 0.00000 0.04211 0.04258 -1.66468 D7 0.02727 0.00005 0.00000 -0.05015 -0.04971 -0.02244 D8 -2.90269 -0.00018 0.00000 -0.01521 -0.01412 -2.91680 D9 2.93184 -0.00011 0.00000 -0.03522 -0.03401 2.89784 D10 0.00189 -0.00035 0.00000 -0.00028 0.00159 0.00347 D11 2.87569 -0.00096 0.00000 0.09978 0.09919 2.97488 D12 -1.40528 -0.00104 0.00000 0.10144 0.10120 -1.30409 D13 0.65926 -0.00064 0.00000 0.08664 0.08661 0.74587 D14 -0.74986 -0.00071 0.00000 0.06141 0.06156 -0.68830 D15 1.25235 -0.00079 0.00000 0.06307 0.06356 1.31592 D16 -2.96629 -0.00039 0.00000 0.04827 0.04898 -2.91731 D17 1.03853 0.00037 0.00000 0.06714 0.06763 1.10616 D18 3.04074 0.00029 0.00000 0.06880 0.06963 3.11037 D19 -1.17790 0.00069 0.00000 0.05400 0.05505 -1.12285 D20 -0.98026 -0.00078 0.00000 0.03819 0.03844 -0.94182 D21 1.29102 0.00024 0.00000 0.01009 0.00970 1.30072 D22 -2.95061 0.00329 0.00000 0.08904 0.09036 -2.86024 D23 1.13094 -0.00280 0.00000 0.04002 0.04014 1.17108 D24 -2.88096 -0.00177 0.00000 0.01192 0.01140 -2.86956 D25 -0.83940 0.00128 0.00000 0.09087 0.09206 -0.74735 D26 -3.08017 -0.00241 0.00000 0.04125 0.04126 -3.03891 D27 -0.80889 -0.00138 0.00000 0.01315 0.01252 -0.79637 D28 1.23267 0.00167 0.00000 0.09211 0.09318 1.32585 D29 0.60489 -0.00065 0.00000 -0.00551 -0.00568 0.59921 D30 -2.74834 -0.00039 0.00000 -0.03317 -0.03308 -2.78142 D31 -2.89836 -0.00144 0.00000 0.05575 0.05667 -2.84169 D32 0.03160 -0.00119 0.00000 0.02808 0.02928 0.06087 D33 -1.14704 -0.00173 0.00000 0.02254 0.02402 -1.12302 D34 1.78292 -0.00147 0.00000 -0.00513 -0.00337 1.77954 D35 -0.54995 -0.00030 0.00000 0.09707 0.09735 -0.45260 D36 -2.76169 -0.00047 0.00000 0.09891 0.09950 -2.66220 D37 1.52795 -0.00034 0.00000 0.10719 0.10740 1.63535 D38 2.94322 0.00060 0.00000 0.03161 0.03208 2.97529 D39 0.73147 0.00043 0.00000 0.03344 0.03422 0.76569 D40 -1.26208 0.00056 0.00000 0.04173 0.04213 -1.21995 D41 1.16065 0.00109 0.00000 0.06332 0.06228 1.22294 D42 -1.05109 0.00091 0.00000 0.06516 0.06443 -0.98667 D43 -3.04464 0.00105 0.00000 0.07344 0.07233 -2.97230 D44 1.03027 0.00167 0.00000 0.08343 0.08342 1.11369 D45 -1.21914 0.00106 0.00000 0.08338 0.08352 -1.13562 D46 2.95868 0.00122 0.00000 0.09433 0.09368 3.05235 D47 -1.06528 0.00052 0.00000 0.05047 0.05126 -1.01402 D48 2.96849 -0.00009 0.00000 0.05042 0.05136 3.01985 D49 0.86313 0.00006 0.00000 0.06137 0.06152 0.92464 D50 -3.14100 0.00086 0.00000 0.08264 0.08303 -3.05796 D51 0.89277 0.00024 0.00000 0.08259 0.08314 0.97591 D52 -1.21260 0.00040 0.00000 0.09353 0.09329 -1.11930 D53 -0.05878 -0.00079 0.00000 -0.14219 -0.14195 -0.20073 D54 2.13797 0.00001 0.00000 -0.14834 -0.14854 1.98943 D55 -2.11626 -0.00048 0.00000 -0.15790 -0.15767 -2.27393 D56 -2.26694 -0.00070 0.00000 -0.15703 -0.15651 -2.42345 D57 -0.07018 0.00010 0.00000 -0.16318 -0.16310 -0.23329 D58 1.95876 -0.00039 0.00000 -0.17273 -0.17223 1.78654 D59 1.97990 -0.00009 0.00000 -0.16260 -0.16253 1.81737 D60 -2.10653 0.00070 0.00000 -0.16875 -0.16912 -2.27565 D61 -0.07758 0.00021 0.00000 -0.17830 -0.17824 -0.25582 D62 -0.14980 0.00114 0.00000 0.07192 0.07203 -0.07778 D63 3.03390 -0.00054 0.00000 0.04697 0.04784 3.08174 D64 0.16025 -0.00040 0.00000 -0.06246 -0.06368 0.09657 D65 -2.98261 -0.00120 0.00000 -0.07311 -0.07430 -3.05691 D66 -0.03234 0.00102 0.00000 -0.05939 -0.05826 -0.09061 D67 -1.90555 0.00082 0.00000 -0.08393 -0.08173 -1.98728 D68 1.82969 0.00143 0.00000 -0.03385 -0.03283 1.79686 D69 1.73830 0.00040 0.00000 -0.09519 -0.09554 1.64276 D70 -0.13490 0.00020 0.00000 -0.11974 -0.11901 -0.25391 D71 -2.68285 0.00081 0.00000 -0.06966 -0.07010 -2.75296 D72 -1.84250 0.00029 0.00000 -0.01765 -0.01722 -1.85973 D73 2.56748 0.00009 0.00000 -0.04220 -0.04069 2.52679 D74 0.01953 0.00070 0.00000 0.00788 0.00822 0.02774 D75 -1.80612 -0.00149 0.00000 -0.03926 -0.03692 -1.84303 D76 1.28779 0.00037 0.00000 -0.01129 -0.00965 1.27814 D77 0.07836 -0.00132 0.00000 -0.04995 -0.04997 0.02839 D78 -3.11091 0.00054 0.00000 -0.02199 -0.02271 -3.13362 D79 2.81827 -0.00113 0.00000 0.02365 0.02420 2.84246 D80 -0.37101 0.00073 0.00000 0.05162 0.05146 -0.31955 D81 1.88500 -0.00208 0.00000 0.00608 0.00319 1.88820 D82 -1.25518 -0.00119 0.00000 0.01787 0.01489 -1.24030 D83 -0.11154 0.00010 0.00000 0.03569 0.03547 -0.07607 D84 3.03146 0.00099 0.00000 0.04748 0.04716 3.07862 D85 -2.72924 0.00089 0.00000 0.11376 0.11609 -2.61315 D86 0.41376 0.00178 0.00000 0.12555 0.12778 0.54154 Item Value Threshold Converged? Maximum Force 0.016006 0.000450 NO RMS Force 0.002119 0.000300 NO Maximum Displacement 0.307584 0.001800 NO RMS Displacement 0.075861 0.001200 NO Predicted change in Energy=-4.427044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.433399 -0.710756 -0.598928 2 6 0 1.412866 -1.390090 0.121396 3 6 0 1.582004 1.319470 0.342811 4 6 0 2.505914 0.691524 -0.454253 5 1 0 2.963149 -1.279175 -1.360034 6 1 0 3.112832 1.302084 -1.119271 7 6 0 1.092233 -0.892357 1.510034 8 1 0 0.190947 -1.364295 1.912934 9 1 0 1.924543 -1.236195 2.135953 10 6 0 1.036488 0.659060 1.588069 11 1 0 0.033222 1.031051 1.809294 12 1 0 1.653368 0.993411 2.433304 13 1 0 1.424462 2.393039 0.265840 14 1 0 1.257613 -2.449512 -0.059568 15 8 0 -1.961831 0.104016 0.317340 16 6 0 -0.246922 0.668001 -1.139588 17 6 0 -0.264856 -0.758012 -1.070133 18 1 0 0.191705 1.289404 -1.904582 19 1 0 -0.029542 -1.414449 -1.895800 20 6 0 -1.320332 1.194913 -0.292136 21 8 0 -1.667704 2.323436 -0.064089 22 6 0 -1.421435 -1.077839 -0.174526 23 8 0 -1.869268 -2.149050 0.135569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421917 0.000000 3 C 2.394486 2.723847 0.000000 4 C 1.411587 2.420587 1.372311 0.000000 5 H 1.087666 2.147164 3.400029 2.216565 0.000000 6 H 2.187215 3.417154 2.116937 1.087834 2.596781 7 C 2.505878 1.509588 2.548424 2.892334 3.447788 8 H 3.430037 2.168723 3.406305 3.897311 4.290066 9 H 2.831006 2.084211 3.140718 3.280740 3.647256 10 C 2.934401 2.547902 1.511422 2.516216 4.019961 11 H 3.820245 3.257965 2.152320 3.369440 4.895534 12 H 3.564696 3.329239 2.116971 3.025881 4.611896 13 H 3.376288 3.785903 1.087794 2.140847 4.300719 14 H 2.167177 1.085922 3.804256 3.402960 2.443308 15 O 4.563053 3.695853 3.746564 4.571791 5.383515 16 C 3.062255 2.929285 2.442721 2.836960 3.760937 17 C 2.739499 2.152677 3.118210 3.187104 3.282632 18 H 3.275754 3.574284 2.642841 2.795797 3.817726 19 H 2.871087 2.479962 3.883654 3.597460 3.043278 20 C 4.220923 3.784655 2.973588 3.862620 5.060605 21 O 5.129465 4.828518 3.425509 4.498271 6.008583 22 C 3.895460 2.866763 3.877547 4.316591 4.546486 23 O 4.595773 3.368772 4.897434 5.249664 5.132813 6 7 8 9 10 6 H 0.000000 7 C 3.976385 0.000000 8 H 4.984100 1.094244 0.000000 9 H 4.295507 1.096694 1.752570 0.000000 10 C 3.471941 1.554379 2.216854 2.163518 0.000000 11 H 4.258398 2.215978 2.402769 2.970556 1.092639 12 H 3.853064 2.173343 2.822806 2.265633 1.098523 13 H 2.441169 3.528771 4.283928 4.113240 2.214836 14 H 4.317324 2.217144 2.491231 2.595621 3.525170 15 O 5.408459 3.426746 3.055537 4.495266 3.303445 16 C 3.419126 3.353885 3.693215 4.366965 3.014521 17 C 3.956664 2.918390 3.077990 3.911664 3.281407 18 H 3.024874 4.150980 4.649251 5.070236 3.648233 19 H 4.225762 3.623625 3.815440 4.483888 4.192041 20 C 4.510940 3.664011 3.700789 4.726003 3.062174 21 O 5.001009 4.520668 4.578488 5.515014 3.579445 22 C 5.207318 3.031612 2.653171 4.069269 3.487828 23 O 6.189207 3.498417 2.831846 4.384956 4.294026 11 12 13 14 15 11 H 0.000000 12 H 1.736571 0.000000 13 H 2.484515 2.590224 0.000000 14 H 4.135951 4.269045 4.856339 0.000000 15 O 2.658111 4.282288 4.087697 4.126425 0.000000 16 C 2.984324 4.059870 2.782896 3.626148 2.319835 17 C 3.403042 4.361323 3.816771 2.490046 2.355398 18 H 3.726223 4.587082 2.729182 4.303455 3.313578 19 H 4.439834 5.231741 4.613435 2.469791 3.307184 20 C 2.504988 4.038752 3.046430 4.470091 1.404649 21 O 2.841297 4.362964 3.110496 5.598082 2.271084 22 C 3.240213 4.532688 4.509994 3.011975 1.389512 23 O 4.066185 5.250106 5.612148 3.147339 2.262281 16 17 18 19 20 16 C 0.000000 17 C 1.427816 0.000000 18 H 1.078773 2.257579 0.000000 19 H 2.226142 1.080744 2.712903 0.000000 20 C 1.465612 2.352280 2.212502 3.323649 0.000000 21 O 2.432238 3.532057 2.813190 4.473312 1.202596 22 C 2.314904 1.497356 3.346513 2.239075 2.278037 23 O 3.491963 2.441893 4.498087 2.837374 3.415604 21 22 23 21 O 0.000000 22 C 3.411966 0.000000 23 O 4.481475 1.201751 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.302784 -0.632583 -0.805782 2 6 0 1.341659 -1.358477 -0.050026 3 6 0 1.467243 1.345452 0.253846 4 6 0 2.354592 0.765446 -0.617614 5 1 0 2.797682 -1.163307 -1.615983 6 1 0 2.907685 1.411342 -1.296060 7 6 0 1.094554 -0.914323 1.371425 8 1 0 0.229081 -1.419782 1.810557 9 1 0 1.969881 -1.259525 1.934787 10 6 0 1.011257 0.631993 1.505823 11 1 0 0.015523 0.973448 1.798709 12 1 0 1.670599 0.952267 2.324019 13 1 0 1.283023 2.417096 0.223229 14 1 0 1.197955 -2.414619 -0.257731 15 8 0 -2.045633 0.050820 0.396585 16 6 0 -0.433292 0.701649 -1.139127 17 6 0 -0.417297 -0.725916 -1.117714 18 1 0 -0.054371 1.357833 -1.906976 19 1 0 -0.218276 -1.349185 -1.977908 20 6 0 -1.464712 1.175622 -0.212012 21 8 0 -1.821237 2.287766 0.074803 22 6 0 -1.511178 -1.101491 -0.166691 23 8 0 -1.917184 -2.192311 0.132434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1920546 0.8548553 0.6606691 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1582730075 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.22D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.013327 -0.003188 0.003588 Ang= -1.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.674901828 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0093 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 -0.011873758 -0.007188531 0.015017227 2 6 0.007999015 0.006185136 -0.014260666 3 6 -0.016577976 0.005450208 0.008827207 4 6 0.009852957 -0.013823095 -0.012903307 5 1 0.002577719 0.007112741 -0.002380037 6 1 0.000934530 -0.003378529 -0.002664883 7 6 0.001337573 0.000935060 0.001862066 8 1 -0.000501218 0.001219445 -0.001071339 9 1 -0.000834495 -0.001343792 0.001599352 10 6 -0.000718145 0.000829599 -0.000304354 11 1 -0.000892894 -0.000223563 0.000165838 12 1 0.000391158 0.000577837 -0.000555404 13 1 0.003128586 0.000237122 0.001094943 14 1 0.002669267 -0.001552972 0.001609753 15 8 0.001219343 -0.001893817 0.001894825 16 6 0.001214142 -0.013880375 0.003080093 17 6 0.000067448 0.028843323 0.006059450 18 1 -0.000496717 -0.001077774 -0.001488894 19 1 -0.000425011 -0.001618139 0.000868729 20 6 0.001348220 -0.002158745 -0.004060857 21 8 -0.000519146 0.002044425 0.000518985 22 6 -0.000075806 -0.003663367 -0.003295581 23 8 0.000175210 -0.001632196 0.000386853 ------------------------------------------------------------------- Cartesian Forces: Max 0.028843323 RMS 0.006400116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016402258 RMS 0.002788841 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03518 -0.00618 0.00370 0.00619 0.00707 Eigenvalues --- 0.01064 0.01128 0.01168 0.01806 0.02050 Eigenvalues --- 0.02309 0.02383 0.02414 0.03037 0.03172 Eigenvalues --- 0.03214 0.03396 0.03793 0.04005 0.04140 Eigenvalues --- 0.04261 0.04381 0.04563 0.04778 0.05083 Eigenvalues --- 0.05139 0.06235 0.06872 0.07080 0.07555 Eigenvalues --- 0.08129 0.09937 0.10298 0.11005 0.11245 Eigenvalues --- 0.13269 0.14146 0.16753 0.17686 0.19424 Eigenvalues --- 0.20562 0.21452 0.23388 0.23945 0.24443 Eigenvalues --- 0.24830 0.25661 0.27428 0.27868 0.28278 Eigenvalues --- 0.28446 0.29018 0.29172 0.29293 0.29497 Eigenvalues --- 0.29576 0.29612 0.29725 0.29857 0.29995 Eigenvalues --- 0.33966 0.75128 0.75958 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D4 R19 1 0.61371 0.59456 -0.13958 0.12930 -0.11325 D1 D67 D69 D73 D13 1 0.11315 0.11255 -0.10679 0.10040 -0.09671 RFO step: Lambda0=5.350192251D-07 Lambda=-9.20055873D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.07065280 RMS(Int)= 0.00320802 Iteration 2 RMS(Cart)= 0.00350237 RMS(Int)= 0.00114642 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00114639 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00114639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68703 -0.01345 0.00000 -0.06867 -0.06834 2.61869 R2 2.66751 -0.01020 0.00000 -0.01657 -0.01560 2.65191 R3 2.05539 -0.00079 0.00000 -0.00535 -0.00535 2.05005 R4 2.85271 0.00323 0.00000 0.03165 0.03121 2.88392 R5 2.05210 0.00087 0.00000 0.00552 0.00552 2.05761 R6 4.06797 -0.00028 0.00000 -0.01269 -0.01149 4.05648 R7 2.59329 0.01504 0.00000 0.06533 0.06591 2.65920 R8 2.85617 -0.00185 0.00000 -0.00701 -0.00699 2.84918 R9 2.05563 -0.00030 0.00000 -0.00159 -0.00159 2.05404 R10 4.61607 -0.00264 0.00000 -0.00441 -0.00591 4.61017 R11 2.05571 0.00025 0.00000 -0.00041 -0.00041 2.05530 R12 2.06782 -0.00051 0.00000 0.00007 0.00007 2.06789 R13 2.07245 0.00070 0.00000 0.00244 0.00244 2.07489 R14 2.93735 0.00002 0.00000 0.00551 0.00511 2.94246 R15 2.06479 0.00077 0.00000 0.00199 0.00199 2.06678 R16 2.07591 -0.00003 0.00000 -0.00128 -0.00128 2.07463 R17 2.65440 0.00157 0.00000 0.02743 0.02712 2.68153 R18 2.62580 -0.00145 0.00000 -0.00853 -0.00851 2.61729 R19 2.69818 -0.01640 0.00000 -0.06899 -0.06903 2.62915 R20 2.03859 0.00023 0.00000 0.00060 0.00060 2.03919 R21 2.76961 -0.00176 0.00000 -0.00550 -0.00572 2.76389 R22 2.04231 0.00022 0.00000 0.00327 0.00327 2.04558 R23 2.82959 -0.00153 0.00000 -0.00688 -0.00655 2.82304 R24 2.27258 0.00217 0.00000 0.00029 0.00029 2.27287 R25 2.27098 0.00149 0.00000 0.00267 0.00267 2.27365 A1 2.04829 0.00398 0.00000 0.02261 0.02139 2.06969 A2 2.04247 0.00582 0.00000 0.10817 0.10600 2.14846 A3 2.17227 -0.00999 0.00000 -0.14527 -0.14385 2.02842 A4 2.04982 0.00183 0.00000 -0.03732 -0.03735 2.01247 A5 2.07635 -0.00175 0.00000 0.03491 0.03226 2.10861 A6 1.70993 0.00131 0.00000 0.03716 0.03488 1.74481 A7 2.03152 -0.00034 0.00000 -0.02737 -0.02648 2.00504 A8 1.82019 -0.00336 0.00000 -0.04040 -0.03939 1.78080 A9 1.65368 0.00239 0.00000 0.06399 0.06244 1.71613 A10 2.11951 -0.00116 0.00000 -0.01232 -0.01315 2.10636 A11 2.10366 0.00098 0.00000 -0.00275 -0.00217 2.10149 A12 1.60037 -0.00100 0.00000 -0.00440 -0.00431 1.59606 A13 2.02334 0.00017 0.00000 0.01307 0.01322 2.03656 A14 1.68426 -0.00009 0.00000 -0.01606 -0.01706 1.66721 A15 1.68286 0.00120 0.00000 0.02730 0.02825 1.71111 A16 2.07089 -0.00230 0.00000 0.00170 0.00122 2.07211 A17 2.12183 -0.00317 0.00000 -0.07461 -0.07467 2.04716 A18 2.06447 0.00541 0.00000 0.06638 0.06690 2.13137 A19 1.95136 0.00078 0.00000 0.00263 0.00344 1.95480 A20 1.83427 -0.00022 0.00000 -0.00983 -0.00905 1.82522 A21 1.96371 -0.00030 0.00000 0.00674 0.00422 1.96794 A22 1.85431 -0.00023 0.00000 -0.00081 -0.00119 1.85313 A23 1.96324 -0.00099 0.00000 -0.00913 -0.00887 1.95437 A24 1.88756 0.00104 0.00000 0.01032 0.01159 1.89915 A25 1.96255 -0.00196 0.00000 -0.00890 -0.00989 1.95266 A26 1.92779 -0.00001 0.00000 -0.00113 -0.00077 1.92702 A27 1.87367 0.00098 0.00000 0.01521 0.01533 1.88900 A28 1.96373 0.00114 0.00000 -0.00801 -0.00844 1.95529 A29 1.89893 0.00015 0.00000 0.01366 0.01461 1.91353 A30 1.82990 -0.00016 0.00000 -0.00916 -0.00927 1.82063 A31 1.90642 -0.00259 0.00000 -0.00498 -0.00507 1.90135 A32 1.81960 -0.00005 0.00000 -0.03335 -0.03573 1.78387 A33 1.54308 0.00160 0.00000 0.03728 0.03796 1.58105 A34 1.67255 -0.00133 0.00000 -0.02255 -0.02191 1.65064 A35 2.23306 -0.00207 0.00000 -0.02195 -0.02232 2.21074 A36 1.89836 0.00131 0.00000 -0.00507 -0.00476 1.89360 A37 2.09525 0.00060 0.00000 0.03316 0.03321 2.12846 A38 1.88640 0.00284 0.00000 0.05578 0.05394 1.94034 A39 1.64570 -0.00176 0.00000 -0.03072 -0.02950 1.61620 A40 1.78054 -0.00161 0.00000 0.01809 0.01599 1.79653 A41 2.17333 -0.00096 0.00000 -0.02355 -0.02384 2.14949 A42 1.82567 0.00369 0.00000 0.03464 0.03440 1.86007 A43 2.08909 -0.00249 0.00000 -0.03744 -0.03759 2.05151 A44 1.88196 -0.00076 0.00000 -0.00443 -0.00477 1.87719 A45 2.11134 0.00039 0.00000 -0.00502 -0.00487 2.10647 A46 2.28972 0.00035 0.00000 0.00931 0.00947 2.29919 A47 1.90758 -0.00177 0.00000 -0.01982 -0.01947 1.88811 A48 2.11987 0.00162 0.00000 0.01701 0.01666 2.13653 A49 2.25567 0.00015 0.00000 0.00249 0.00216 2.25783 D1 -0.65986 -0.00080 0.00000 -0.03743 -0.03728 -0.69714 D2 3.01705 -0.00019 0.00000 0.02952 0.02992 3.04697 D3 1.27231 -0.00333 0.00000 -0.07537 -0.07583 1.19648 D4 2.68633 0.00139 0.00000 0.05318 0.05669 2.74302 D5 0.08006 0.00200 0.00000 0.12013 0.12389 0.20395 D6 -1.66468 -0.00114 0.00000 0.01524 0.01814 -1.64654 D7 -0.02244 0.00073 0.00000 0.01475 0.01513 -0.00731 D8 -2.91680 0.00021 0.00000 0.03556 0.03327 -2.88353 D9 2.89784 0.00056 0.00000 -0.04866 -0.04182 2.85602 D10 0.00347 0.00005 0.00000 -0.02785 -0.02368 -0.02020 D11 2.97488 0.00011 0.00000 0.08898 0.08839 3.06328 D12 -1.30409 0.00009 0.00000 0.08373 0.08353 -1.22056 D13 0.74587 0.00105 0.00000 0.09365 0.09412 0.83999 D14 -0.68830 -0.00094 0.00000 0.04302 0.04368 -0.64462 D15 1.31592 -0.00096 0.00000 0.03777 0.03882 1.35473 D16 -2.91731 0.00000 0.00000 0.04769 0.04940 -2.86791 D17 1.10616 -0.00016 0.00000 0.08522 0.08520 1.19135 D18 3.11037 -0.00018 0.00000 0.07997 0.08033 -3.09249 D19 -1.12285 0.00078 0.00000 0.08989 0.09092 -1.03194 D20 -0.94182 0.00029 0.00000 0.10989 0.11253 -0.82929 D21 1.30072 -0.00060 0.00000 0.08892 0.09020 1.39093 D22 -2.86024 -0.00408 0.00000 0.04464 0.04557 -2.81468 D23 1.17108 0.00170 0.00000 0.07098 0.07248 1.24356 D24 -2.86956 0.00080 0.00000 0.05001 0.05016 -2.81940 D25 -0.74735 -0.00267 0.00000 0.00573 0.00552 -0.74182 D26 -3.03891 0.00135 0.00000 0.05405 0.05480 -2.98411 D27 -0.79637 0.00046 0.00000 0.03308 0.03247 -0.76390 D28 1.32585 -0.00302 0.00000 -0.01120 -0.01216 1.31368 D29 0.59921 -0.00026 0.00000 -0.03234 -0.03220 0.56701 D30 -2.78142 -0.00094 0.00000 -0.07231 -0.07195 -2.85336 D31 -2.84169 -0.00029 0.00000 -0.03805 -0.03818 -2.87987 D32 0.06087 -0.00097 0.00000 -0.07802 -0.07793 -0.01706 D33 -1.12302 0.00062 0.00000 -0.00915 -0.00808 -1.13109 D34 1.77954 -0.00007 0.00000 -0.04912 -0.04783 1.73172 D35 -0.45260 0.00141 0.00000 0.09111 0.09007 -0.36252 D36 -2.66220 0.00142 0.00000 0.10952 0.10929 -2.55291 D37 1.63535 0.00107 0.00000 0.11262 0.11227 1.74762 D38 2.97529 0.00130 0.00000 0.09891 0.09814 3.07343 D39 0.76569 0.00130 0.00000 0.11732 0.11736 0.88305 D40 -1.21995 0.00096 0.00000 0.12042 0.12033 -1.09961 D41 1.22294 -0.00004 0.00000 0.07363 0.07235 1.29528 D42 -0.98667 -0.00004 0.00000 0.09204 0.09156 -0.89510 D43 -2.97230 -0.00038 0.00000 0.09514 0.09454 -2.87776 D44 1.11369 -0.00266 0.00000 0.05180 0.04996 1.16365 D45 -1.13562 -0.00098 0.00000 0.06906 0.06835 -1.06727 D46 3.05235 -0.00171 0.00000 0.03252 0.03211 3.08446 D47 -1.01402 -0.00133 0.00000 0.06663 0.06550 -0.94852 D48 3.01985 0.00036 0.00000 0.08389 0.08389 3.10374 D49 0.92464 -0.00038 0.00000 0.04735 0.04764 0.97229 D50 -3.05796 -0.00170 0.00000 0.05115 0.05010 -3.00786 D51 0.97591 -0.00002 0.00000 0.06841 0.06850 1.04440 D52 -1.11930 -0.00075 0.00000 0.03187 0.03225 -1.08705 D53 -0.20073 0.00109 0.00000 -0.10450 -0.10482 -0.30556 D54 1.98943 0.00041 0.00000 -0.11961 -0.12025 1.86918 D55 -2.27393 0.00097 0.00000 -0.12695 -0.12747 -2.40140 D56 -2.42345 0.00109 0.00000 -0.10610 -0.10562 -2.52907 D57 -0.23329 0.00042 0.00000 -0.12121 -0.12104 -0.35433 D58 1.78654 0.00098 0.00000 -0.12855 -0.12827 1.65827 D59 1.81737 0.00130 0.00000 -0.10634 -0.10628 1.71109 D60 -2.27565 0.00062 0.00000 -0.12144 -0.12170 -2.39735 D61 -0.25582 0.00118 0.00000 -0.12879 -0.12893 -0.38475 D62 -0.07778 -0.00112 0.00000 -0.00156 -0.00111 -0.07889 D63 3.08174 -0.00049 0.00000 0.00545 0.00588 3.08762 D64 0.09657 0.00102 0.00000 -0.00485 -0.00484 0.09173 D65 -3.05691 0.00078 0.00000 -0.02994 -0.03026 -3.08718 D66 -0.09061 -0.00180 0.00000 -0.10358 -0.10390 -0.19451 D67 -1.98728 -0.00126 0.00000 -0.09536 -0.09446 -2.08174 D68 1.79686 -0.00095 0.00000 -0.04722 -0.04618 1.75068 D69 1.64276 -0.00052 0.00000 -0.09038 -0.09144 1.55132 D70 -0.25391 0.00002 0.00000 -0.08215 -0.08200 -0.33592 D71 -2.75296 0.00034 0.00000 -0.03401 -0.03372 -2.78668 D72 -1.85973 -0.00074 0.00000 -0.06372 -0.06467 -1.92440 D73 2.52679 -0.00020 0.00000 -0.05550 -0.05523 2.47155 D74 0.02774 0.00012 0.00000 -0.00736 -0.00695 0.02079 D75 -1.84303 0.00097 0.00000 0.05169 0.05284 -1.79020 D76 1.27814 0.00025 0.00000 0.04348 0.04454 1.32268 D77 0.02839 0.00068 0.00000 0.00595 0.00536 0.03375 D78 -3.13362 -0.00004 0.00000 -0.00226 -0.00293 -3.13656 D79 2.84246 -0.00019 0.00000 0.01761 0.01767 2.86013 D80 -0.31955 -0.00091 0.00000 0.00940 0.00937 -0.31018 D81 1.88820 0.00283 0.00000 0.08553 0.08512 1.97332 D82 -1.24030 0.00308 0.00000 0.11305 0.11277 -1.12752 D83 -0.07607 -0.00090 0.00000 0.00643 0.00622 -0.06985 D84 3.07862 -0.00065 0.00000 0.03396 0.03387 3.11249 D85 -2.61315 -0.00114 0.00000 0.04730 0.04723 -2.56592 D86 0.54154 -0.00089 0.00000 0.07483 0.07488 0.61642 Item Value Threshold Converged? Maximum Force 0.016402 0.000450 NO RMS Force 0.002789 0.000300 NO Maximum Displacement 0.332621 0.001800 NO RMS Displacement 0.070807 0.001200 NO Predicted change in Energy=-7.132710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.440501 -0.725974 -0.582031 2 6 0 1.433336 -1.413812 0.075847 3 6 0 1.549064 1.310667 0.369277 4 6 0 2.509503 0.667764 -0.433477 5 1 0 3.006855 -1.148892 -1.404986 6 1 0 3.135276 1.213799 -1.135739 7 6 0 1.128177 -0.928497 1.490184 8 1 0 0.275008 -1.454770 1.929037 9 1 0 2.006149 -1.224466 2.079367 10 6 0 0.965040 0.617732 1.574259 11 1 0 -0.078503 0.913061 1.715547 12 1 0 1.477353 0.994668 2.469090 13 1 0 1.419709 2.388562 0.315630 14 1 0 1.291756 -2.481726 -0.082559 15 8 0 -1.950100 0.179641 0.340170 16 6 0 -0.243544 0.675437 -1.158685 17 6 0 -0.273957 -0.708327 -1.017456 18 1 0 0.224227 1.231622 -1.956362 19 1 0 -0.092774 -1.391259 -1.837534 20 6 0 -1.307459 1.249340 -0.335350 21 8 0 -1.653637 2.386703 -0.153214 22 6 0 -1.410589 -1.018042 -0.098844 23 8 0 -1.818533 -2.085552 0.277465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385751 0.000000 3 C 2.418171 2.742677 0.000000 4 C 1.403330 2.398021 1.407189 0.000000 5 H 1.084837 2.176927 3.364906 2.119299 0.000000 6 H 2.133546 3.356914 2.188726 1.087619 2.381448 7 C 2.461155 1.526107 2.539179 2.855973 3.458325 8 H 3.394992 2.185799 3.421069 3.883246 4.321142 9 H 2.742297 2.092381 3.091962 3.185637 3.625995 10 C 2.938046 2.567432 1.507722 2.533550 4.020680 11 H 3.782946 3.223136 2.149304 3.372869 4.848588 12 H 3.632851 3.395633 2.124668 3.097918 4.684303 13 H 3.398256 3.809951 1.086954 2.170243 4.241831 14 H 2.156793 1.088843 3.827872 3.394899 2.542995 15 O 4.576895 3.749212 3.677528 4.552455 5.420513 16 C 3.082301 2.949737 2.439595 2.846972 3.735496 17 C 2.749217 2.146595 3.053321 3.159479 3.332867 18 H 3.260804 3.548258 2.677692 2.803498 3.703226 19 H 2.904545 2.447559 3.855652 3.603165 3.139035 20 C 4.243810 3.843620 2.942785 3.862261 5.050638 21 O 5.160873 4.901610 3.418793 4.512763 5.982270 22 C 3.892257 2.876640 3.794939 4.280308 4.608355 23 O 4.552643 3.326640 4.783664 5.178618 5.195415 6 7 8 9 10 6 H 0.000000 7 C 3.938698 0.000000 8 H 4.969431 1.094282 0.000000 9 H 4.190103 1.097984 1.752851 0.000000 10 C 3.522684 1.557082 2.212979 2.175484 0.000000 11 H 4.306813 2.213188 2.403575 3.007849 1.093693 12 H 3.973854 2.186034 2.781553 2.314318 1.097847 13 H 2.535686 3.530927 4.322572 4.063083 2.219619 14 H 4.262001 2.216483 2.476880 2.600958 3.529649 15 O 5.395260 3.467894 3.185421 4.544032 3.195769 16 C 3.421517 3.386846 3.786912 4.376725 2.988810 17 C 3.915537 2.881443 3.088748 3.880154 3.163943 18 H 3.024557 4.166763 4.723940 5.049229 3.659364 19 H 4.207036 3.574713 3.785017 4.446955 4.098213 20 C 4.514397 3.742709 3.865729 4.788587 3.034763 21 O 5.027400 4.629233 4.776228 5.605264 3.601513 22 C 5.169250 2.996391 2.672876 4.057253 3.334462 23 O 6.117440 3.390068 2.740162 4.314685 4.091173 11 12 13 14 15 11 H 0.000000 12 H 1.730657 0.000000 13 H 2.526165 2.565863 0.000000 14 H 4.078648 4.316326 4.888213 0.000000 15 O 2.435660 4.116309 4.029335 4.215590 0.000000 16 C 2.888756 4.027920 2.806209 3.671902 2.324803 17 C 3.183773 4.257145 3.773108 2.543705 2.332614 18 H 3.698113 4.605551 2.815960 4.294148 3.332929 19 H 4.234912 5.167684 4.605515 2.487163 3.264932 20 C 2.414455 3.960419 3.026392 4.554193 1.419003 21 O 2.853933 4.314781 3.108903 5.690512 2.280885 22 C 2.965742 4.357234 4.448294 3.073321 1.385009 23 O 3.753327 5.015360 5.523166 3.156021 2.269877 16 17 18 19 20 16 C 0.000000 17 C 1.391285 0.000000 18 H 1.079092 2.212043 0.000000 19 H 2.180550 1.082474 2.644639 0.000000 20 C 1.462587 2.316432 2.230259 3.271816 0.000000 21 O 2.434701 3.497091 2.848144 4.421111 1.202750 22 C 2.313682 1.493888 3.344246 2.213361 2.282015 23 O 3.488004 2.441164 4.490712 2.816648 3.429029 21 22 23 21 O 0.000000 22 C 3.413842 0.000000 23 O 4.495969 1.203165 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366133 -0.400546 -0.799470 2 6 0 1.477474 -1.258785 -0.171762 3 6 0 1.302280 1.421768 0.381604 4 6 0 2.286155 0.972006 -0.518331 5 1 0 2.933251 -0.676765 -1.682052 6 1 0 2.809927 1.649733 -1.188604 7 6 0 1.192957 -0.945140 1.294416 8 1 0 0.427774 -1.605437 1.713889 9 1 0 2.127656 -1.190112 1.815851 10 6 0 0.862219 0.557153 1.535733 11 1 0 -0.199187 0.714687 1.747306 12 1 0 1.374389 0.906796 2.441657 13 1 0 1.050439 2.477595 0.438834 14 1 0 1.448432 -2.316669 -0.427919 15 8 0 -2.045051 -0.101249 0.383680 16 6 0 -0.484033 0.726231 -1.127349 17 6 0 -0.351990 -0.658758 -1.120918 18 1 0 -0.123099 1.404429 -1.885118 19 1 0 -0.137839 -1.237197 -2.010468 20 6 0 -1.561812 1.093815 -0.209505 21 8 0 -2.023369 2.161415 0.096768 22 6 0 -1.398077 -1.182249 -0.191746 23 8 0 -1.664027 -2.320170 0.094627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1994147 0.8639198 0.6647095 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.6472043125 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998814 -0.025236 0.005571 -0.041255 Ang= -5.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.675175260 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0092 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 0.005812958 0.009694586 -0.008616836 2 6 -0.008734785 -0.005752557 0.010907016 3 6 0.009458759 -0.005479741 -0.011724846 4 6 -0.010799013 0.003776675 0.008245123 5 1 -0.000116921 -0.006159458 -0.000099091 6 1 -0.001379542 0.004362487 0.002506462 7 6 0.002716249 0.000138666 0.001031951 8 1 -0.000654286 0.001355397 -0.002160141 9 1 -0.001244091 0.000371990 0.001902965 10 6 -0.000993385 -0.002397239 0.000015685 11 1 0.000785065 -0.000358881 0.001124382 12 1 0.001959362 -0.000640658 -0.000383702 13 1 0.001346903 0.000341962 -0.000108383 14 1 0.001198646 0.001130901 -0.001644898 15 8 -0.000393436 0.003127760 -0.000186127 16 6 0.004280802 0.006537860 0.004484639 17 6 -0.000789093 -0.008542687 -0.005576602 18 1 -0.002164978 0.001462802 -0.000261985 19 1 0.001642163 -0.001885608 0.001443208 20 6 -0.002988168 0.001096300 0.000512432 21 8 -0.000250489 -0.001250501 -0.000516093 22 6 0.002484330 -0.002234634 0.000152497 23 8 -0.001177051 0.001304578 -0.001047656 ------------------------------------------------------------------- Cartesian Forces: Max 0.011724846 RMS 0.004224386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013955578 RMS 0.002018115 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03519 -0.00210 0.00358 0.00615 0.00710 Eigenvalues --- 0.01036 0.01132 0.01165 0.01775 0.02058 Eigenvalues --- 0.02337 0.02386 0.02440 0.03039 0.03182 Eigenvalues --- 0.03232 0.03518 0.03819 0.04030 0.04131 Eigenvalues --- 0.04293 0.04375 0.04580 0.04947 0.05130 Eigenvalues --- 0.05598 0.06246 0.06876 0.07080 0.07545 Eigenvalues --- 0.08127 0.09942 0.10306 0.11179 0.11247 Eigenvalues --- 0.13301 0.14202 0.16755 0.17761 0.19427 Eigenvalues --- 0.20591 0.21439 0.23572 0.23822 0.24601 Eigenvalues --- 0.24863 0.25667 0.27727 0.27925 0.28414 Eigenvalues --- 0.28662 0.29017 0.29258 0.29289 0.29502 Eigenvalues --- 0.29608 0.29635 0.29773 0.29889 0.30191 Eigenvalues --- 0.34535 0.75128 0.75967 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D4 D67 1 -0.61554 -0.59055 0.13661 -0.12529 -0.12031 D1 R19 D73 D13 D69 1 -0.11538 0.11374 -0.10390 0.10282 0.09633 RFO step: Lambda0=4.928796757D-05 Lambda=-4.83086307D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07694417 RMS(Int)= 0.00288345 Iteration 2 RMS(Cart)= 0.00347272 RMS(Int)= 0.00080282 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00080280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61869 0.00863 0.00000 0.02027 0.02049 2.63918 R2 2.65191 0.00293 0.00000 -0.00110 -0.00015 2.65176 R3 2.05005 0.00242 0.00000 0.00353 0.00353 2.05358 R4 2.88392 -0.00119 0.00000 -0.01256 -0.01286 2.87106 R5 2.05761 -0.00102 0.00000 -0.00207 -0.00207 2.05554 R6 4.05648 -0.00083 0.00000 0.08277 0.08257 4.13905 R7 2.65920 -0.01396 0.00000 -0.02613 -0.02544 2.63376 R8 2.84918 0.00217 0.00000 0.00558 0.00538 2.85456 R9 2.05404 0.00018 0.00000 0.00053 0.00053 2.05457 R10 4.61017 -0.00010 0.00000 -0.09214 -0.09214 4.51802 R11 2.05530 -0.00022 0.00000 0.00041 0.00041 2.05572 R12 2.06789 -0.00101 0.00000 -0.00128 -0.00128 2.06661 R13 2.07489 -0.00007 0.00000 -0.00059 -0.00059 2.07430 R14 2.94246 -0.00247 0.00000 0.00163 0.00100 2.94346 R15 2.06678 -0.00071 0.00000 -0.00077 -0.00077 2.06601 R16 2.07463 0.00038 0.00000 0.00072 0.00072 2.07535 R17 2.68153 -0.00170 0.00000 -0.01627 -0.01649 2.66503 R18 2.61729 0.00245 0.00000 0.01430 0.01388 2.63117 R19 2.62915 0.00779 0.00000 0.01520 0.01529 2.64443 R20 2.03919 0.00001 0.00000 0.00067 0.00067 2.03985 R21 2.76389 0.00160 0.00000 0.01196 0.01221 2.77610 R22 2.04558 0.00037 0.00000 -0.00161 -0.00161 2.04397 R23 2.82304 -0.00034 0.00000 -0.00894 -0.00895 2.81409 R24 2.27287 -0.00118 0.00000 -0.00040 -0.00040 2.27247 R25 2.27365 -0.00109 0.00000 -0.00162 -0.00162 2.27203 A1 2.06969 -0.00292 0.00000 -0.00245 -0.00353 2.06616 A2 2.14846 -0.00391 0.00000 -0.03942 -0.03910 2.10936 A3 2.02842 0.00698 0.00000 0.04614 0.04683 2.07525 A4 2.01247 -0.00055 0.00000 0.03587 0.03476 2.04724 A5 2.10861 0.00016 0.00000 -0.01444 -0.01516 2.09345 A6 1.74481 -0.00295 0.00000 -0.03712 -0.03752 1.70728 A7 2.00504 0.00069 0.00000 0.01302 0.01291 2.01794 A8 1.78080 0.00328 0.00000 -0.01157 -0.01145 1.76936 A9 1.71613 -0.00063 0.00000 -0.01058 -0.01018 1.70595 A10 2.10636 0.00076 0.00000 -0.00217 -0.00350 2.10286 A11 2.10149 -0.00112 0.00000 -0.00779 -0.00758 2.09391 A12 1.59606 -0.00021 0.00000 0.02250 0.02236 1.61842 A13 2.03656 0.00013 0.00000 -0.00282 -0.00274 2.03382 A14 1.66721 0.00120 0.00000 0.02488 0.02422 1.69142 A15 1.71111 -0.00020 0.00000 -0.00455 -0.00380 1.70731 A16 2.07211 0.00266 0.00000 -0.00015 -0.00075 2.07136 A17 2.04716 0.00406 0.00000 0.03052 0.03083 2.07799 A18 2.13137 -0.00651 0.00000 -0.02618 -0.02594 2.10543 A19 1.95480 -0.00015 0.00000 -0.01058 -0.00937 1.94543 A20 1.82522 0.00168 0.00000 0.01389 0.01480 1.84002 A21 1.96794 -0.00117 0.00000 0.00568 0.00231 1.97025 A22 1.85313 0.00001 0.00000 -0.00411 -0.00458 1.84854 A23 1.95437 0.00065 0.00000 -0.00202 -0.00148 1.95289 A24 1.89915 -0.00091 0.00000 -0.00215 -0.00081 1.89833 A25 1.95266 0.00182 0.00000 0.01377 0.01106 1.96372 A26 1.92702 -0.00020 0.00000 0.00130 0.00218 1.92920 A27 1.88900 -0.00065 0.00000 -0.01758 -0.01675 1.87224 A28 1.95529 -0.00066 0.00000 -0.00059 -0.00038 1.95491 A29 1.91353 -0.00103 0.00000 -0.00969 -0.00829 1.90524 A30 1.82063 0.00059 0.00000 0.01153 0.01111 1.83175 A31 1.90135 0.00124 0.00000 0.00022 0.00009 1.90144 A32 1.78387 -0.00072 0.00000 0.03774 0.03539 1.81925 A33 1.58105 -0.00107 0.00000 -0.00930 -0.00821 1.57283 A34 1.65064 0.00318 0.00000 0.04619 0.04714 1.69778 A35 2.21074 0.00138 0.00000 0.00570 0.00441 2.21514 A36 1.89360 -0.00058 0.00000 -0.00625 -0.00687 1.88672 A37 2.12846 -0.00119 0.00000 -0.02365 -0.02448 2.10398 A38 1.94034 -0.00081 0.00000 -0.02735 -0.02976 1.91058 A39 1.61620 -0.00040 0.00000 -0.01151 -0.00980 1.60640 A40 1.79653 0.00106 0.00000 -0.02306 -0.02258 1.77395 A41 2.14949 0.00185 0.00000 0.03112 0.03033 2.17981 A42 1.86007 -0.00153 0.00000 -0.00039 -0.00009 1.85998 A43 2.05151 -0.00012 0.00000 0.01152 0.01014 2.06164 A44 1.87719 0.00027 0.00000 0.00364 0.00402 1.88121 A45 2.10647 -0.00043 0.00000 0.00577 0.00555 2.11202 A46 2.29919 0.00017 0.00000 -0.00929 -0.00947 2.28972 A47 1.88811 0.00064 0.00000 0.00097 0.00093 1.88903 A48 2.13653 -0.00128 0.00000 -0.00804 -0.00808 2.12844 A49 2.25783 0.00067 0.00000 0.00763 0.00761 2.26544 D1 -0.69714 0.00053 0.00000 0.02782 0.02867 -0.66848 D2 3.04697 -0.00020 0.00000 -0.03686 -0.03613 3.01085 D3 1.19648 0.00249 0.00000 0.00604 0.00523 1.20172 D4 2.74302 -0.00123 0.00000 0.00283 0.00383 2.74685 D5 0.20395 -0.00196 0.00000 -0.06185 -0.06097 0.14299 D6 -1.64654 0.00073 0.00000 -0.01895 -0.01960 -1.66614 D7 -0.00731 -0.00033 0.00000 0.01157 0.01186 0.00456 D8 -2.88353 -0.00014 0.00000 -0.00105 -0.00145 -2.88498 D9 2.85602 -0.00041 0.00000 0.02094 0.02184 2.87786 D10 -0.02020 -0.00022 0.00000 0.00831 0.00853 -0.01167 D11 3.06328 -0.00186 0.00000 -0.12592 -0.12685 2.93643 D12 -1.22056 -0.00098 0.00000 -0.12791 -0.12842 -1.34898 D13 0.83999 -0.00165 0.00000 -0.11902 -0.11895 0.72103 D14 -0.64462 -0.00133 0.00000 -0.07545 -0.07516 -0.71978 D15 1.35473 -0.00045 0.00000 -0.07744 -0.07673 1.27800 D16 -2.86791 -0.00112 0.00000 -0.06855 -0.06727 -2.93517 D17 1.19135 -0.00006 0.00000 -0.08939 -0.08878 1.10258 D18 -3.09249 0.00083 0.00000 -0.09139 -0.09034 3.10036 D19 -1.03194 0.00015 0.00000 -0.08249 -0.08088 -1.11282 D20 -0.82929 -0.00124 0.00000 -0.10327 -0.10197 -0.93126 D21 1.39093 0.00036 0.00000 -0.08376 -0.08299 1.30793 D22 -2.81468 0.00031 0.00000 -0.07920 -0.07893 -2.89361 D23 1.24356 -0.00179 0.00000 -0.08116 -0.08061 1.16295 D24 -2.81940 -0.00019 0.00000 -0.06164 -0.06164 -2.88104 D25 -0.74182 -0.00024 0.00000 -0.05709 -0.05758 -0.79940 D26 -2.98411 -0.00035 0.00000 -0.07394 -0.07322 -3.05734 D27 -0.76390 0.00124 0.00000 -0.05442 -0.05425 -0.81815 D28 1.31368 0.00120 0.00000 -0.04987 -0.05019 1.26350 D29 0.56701 -0.00043 0.00000 0.02192 0.02127 0.58828 D30 -2.85336 0.00113 0.00000 0.04443 0.04390 -2.80946 D31 -2.87987 -0.00128 0.00000 -0.02761 -0.02793 -2.90780 D32 -0.01706 0.00029 0.00000 -0.00511 -0.00530 -0.02236 D33 -1.13109 -0.00179 0.00000 -0.02043 -0.02007 -1.15117 D34 1.73172 -0.00022 0.00000 0.00208 0.00256 1.73428 D35 -0.36252 -0.00042 0.00000 -0.10727 -0.10792 -0.47044 D36 -2.55291 -0.00076 0.00000 -0.11772 -0.11744 -2.67035 D37 1.74762 -0.00100 0.00000 -0.12243 -0.12254 1.62508 D38 3.07343 0.00061 0.00000 -0.05865 -0.05953 3.01390 D39 0.88305 0.00027 0.00000 -0.06911 -0.06906 0.81399 D40 -1.09961 0.00003 0.00000 -0.07381 -0.07415 -1.17377 D41 1.29528 0.00018 0.00000 -0.06618 -0.06757 1.22771 D42 -0.89510 -0.00016 0.00000 -0.07664 -0.07710 -0.97220 D43 -2.87776 -0.00040 0.00000 -0.08134 -0.08220 -2.95996 D44 1.16365 0.00128 0.00000 -0.07258 -0.07405 1.08959 D45 -1.06727 0.00027 0.00000 -0.08270 -0.08296 -1.15023 D46 3.08446 0.00138 0.00000 -0.06087 -0.06058 3.02388 D47 -0.94852 0.00043 0.00000 -0.07545 -0.07647 -1.02499 D48 3.10374 -0.00057 0.00000 -0.08557 -0.08537 3.01837 D49 0.97229 0.00053 0.00000 -0.06374 -0.06300 0.90929 D50 -3.00786 0.00008 0.00000 -0.07697 -0.07812 -3.08599 D51 1.04440 -0.00092 0.00000 -0.08710 -0.08703 0.95737 D52 -1.08705 0.00018 0.00000 -0.06526 -0.06466 -1.15171 D53 -0.30556 -0.00023 0.00000 0.14549 0.14554 -0.16002 D54 1.86918 0.00040 0.00000 0.15735 0.15675 2.02594 D55 -2.40140 0.00010 0.00000 0.16519 0.16505 -2.23635 D56 -2.52907 0.00040 0.00000 0.15692 0.15762 -2.37145 D57 -0.35433 0.00102 0.00000 0.16878 0.16883 -0.18550 D58 1.65827 0.00073 0.00000 0.17661 0.17713 1.83540 D59 1.71109 0.00058 0.00000 0.16450 0.16461 1.87571 D60 -2.39735 0.00120 0.00000 0.17636 0.17583 -2.22152 D61 -0.38475 0.00091 0.00000 0.18419 0.18412 -0.20062 D62 -0.07889 0.00006 0.00000 -0.01725 -0.01666 -0.09555 D63 3.08762 -0.00022 0.00000 -0.02131 -0.02034 3.06728 D64 0.09173 -0.00036 0.00000 0.01866 0.01813 0.10986 D65 -3.08718 0.00046 0.00000 0.03348 0.03274 -3.05444 D66 -0.19451 0.00236 0.00000 0.10480 0.10491 -0.08960 D67 -2.08174 0.00241 0.00000 0.12322 0.12443 -1.95732 D68 1.75068 0.00240 0.00000 0.06466 0.06517 1.81585 D69 1.55132 0.00088 0.00000 0.12473 0.12434 1.67566 D70 -0.33592 0.00094 0.00000 0.14316 0.14386 -0.19206 D71 -2.78668 0.00093 0.00000 0.08459 0.08460 -2.70208 D72 -1.92440 -0.00068 0.00000 0.04209 0.04179 -1.88260 D73 2.47155 -0.00063 0.00000 0.06052 0.06131 2.53286 D74 0.02079 -0.00064 0.00000 0.00195 0.00205 0.02284 D75 -1.79020 0.00008 0.00000 -0.04679 -0.04520 -1.83540 D76 1.32268 0.00039 0.00000 -0.04177 -0.04067 1.28201 D77 0.03375 0.00038 0.00000 0.00937 0.00901 0.04276 D78 -3.13656 0.00069 0.00000 0.01440 0.01354 -3.12301 D79 2.86013 -0.00051 0.00000 -0.06206 -0.06095 2.79918 D80 -0.31018 -0.00020 0.00000 -0.05704 -0.05642 -0.36660 D81 1.97332 -0.00030 0.00000 -0.05359 -0.05502 1.91830 D82 -1.12752 -0.00114 0.00000 -0.06932 -0.07068 -1.19821 D83 -0.06985 0.00076 0.00000 -0.01236 -0.01202 -0.08188 D84 3.11249 -0.00008 0.00000 -0.02809 -0.02769 3.08480 D85 -2.56592 -0.00021 0.00000 -0.07650 -0.07627 -2.64219 D86 0.61642 -0.00105 0.00000 -0.09223 -0.09194 0.52448 Item Value Threshold Converged? Maximum Force 0.013956 0.000450 NO RMS Force 0.002018 0.000300 NO Maximum Displacement 0.336388 0.001800 NO RMS Displacement 0.076872 0.001200 NO Predicted change in Energy=-3.686264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.445724 -0.736511 -0.570226 2 6 0 1.439771 -1.410398 0.125764 3 6 0 1.562488 1.315776 0.322404 4 6 0 2.504494 0.661906 -0.469779 5 1 0 3.001724 -1.229993 -1.362862 6 1 0 3.113105 1.217555 -1.179876 7 6 0 1.081189 -0.891596 1.507987 8 1 0 0.158322 -1.346129 1.879046 9 1 0 1.880197 -1.249024 2.170343 10 6 0 1.031200 0.663679 1.577121 11 1 0 0.027198 1.031596 1.804909 12 1 0 1.655362 1.007627 2.412723 13 1 0 1.445336 2.394156 0.248607 14 1 0 1.293664 -2.477160 -0.028722 15 8 0 -1.964794 0.089769 0.333270 16 6 0 -0.245254 0.693114 -1.113023 17 6 0 -0.264136 -0.704968 -1.055944 18 1 0 0.167250 1.304353 -1.901329 19 1 0 -0.014709 -1.361254 -1.878735 20 6 0 -1.335883 1.199157 -0.268898 21 8 0 -1.701830 2.320694 -0.035799 22 6 0 -1.410865 -1.078874 -0.182567 23 8 0 -1.836695 -2.165792 0.105222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396592 0.000000 3 C 2.405988 2.736010 0.000000 4 C 1.403251 2.404735 1.393727 0.000000 5 H 1.086706 2.165237 3.375272 2.150375 0.000000 6 H 2.153008 3.378000 2.161227 1.087838 2.456905 7 C 2.490980 1.519301 2.551421 2.889762 3.470553 8 H 3.406285 2.172611 3.388297 3.879910 4.313744 9 H 2.844857 2.097694 3.177109 3.318380 3.706983 10 C 2.927886 2.564208 1.510567 2.521983 4.014033 11 H 3.823184 3.283020 2.153067 3.383470 4.898710 12 H 3.544669 3.335192 2.114951 3.024792 4.590716 13 H 3.387084 3.806540 1.087232 2.153737 4.260707 14 H 2.156462 1.087747 3.818628 3.393284 2.500564 15 O 4.577304 3.726207 3.734291 4.576762 5.411555 16 C 3.095128 2.966254 2.390835 2.824154 3.782013 17 C 2.753227 2.190288 3.052836 3.142808 3.322001 18 H 3.335927 3.619156 2.625225 2.815098 3.840195 19 H 2.855912 2.477084 3.807762 3.524871 3.063042 20 C 4.258892 3.830116 2.960370 3.882973 5.090418 21 O 5.180186 4.880246 3.434231 4.542365 6.040852 22 C 3.891115 2.886365 3.850997 4.294513 4.570216 23 O 4.564886 3.362480 4.870619 5.212717 5.142110 6 7 8 9 10 6 H 0.000000 7 C 3.975149 0.000000 8 H 4.965906 1.093603 0.000000 9 H 4.339129 1.097673 1.749039 0.000000 10 C 3.498877 1.557613 2.211878 2.175119 0.000000 11 H 4.297248 2.213080 2.382491 2.961144 1.093284 12 H 3.882764 2.180658 2.840089 2.280740 1.098230 13 H 2.491266 3.537627 4.278371 4.141852 2.220587 14 H 4.276265 2.218250 2.491548 2.586161 3.537300 15 O 5.417246 3.408966 2.993133 4.466672 3.294315 16 C 3.399718 3.337731 3.643331 4.366914 2.977763 17 C 3.888086 2.901460 3.033764 3.911917 3.237920 18 H 3.034153 4.157032 4.616965 5.102199 3.640946 19 H 4.113621 3.590468 3.761793 4.471946 4.139713 20 C 4.541333 3.656611 3.650314 4.720875 3.049197 21 O 5.070446 4.521866 4.535679 5.517325 3.580036 22 C 5.170543 3.017181 2.604616 4.049226 3.478028 23 O 6.131805 3.479277 2.792560 4.349767 4.289197 11 12 13 14 15 11 H 0.000000 12 H 1.738082 0.000000 13 H 2.507939 2.578754 0.000000 14 H 4.156622 4.270272 4.881560 0.000000 15 O 2.649677 4.274589 4.116594 4.163858 0.000000 16 C 2.950106 4.017729 2.757839 3.687087 2.326500 17 C 3.359317 4.318461 3.772097 2.573439 2.335328 18 H 3.718899 4.573135 2.728259 4.367529 3.318773 19 H 4.392803 5.178547 4.556360 2.525794 3.286528 20 C 2.487316 4.021855 3.070995 4.526313 1.410275 21 O 2.835404 4.357768 3.160844 5.656186 2.276485 22 C 3.236074 4.526673 4.517270 3.048500 1.392355 23 O 4.072631 5.252581 5.620090 3.148657 2.270677 16 17 18 19 20 16 C 0.000000 17 C 1.399374 0.000000 18 H 1.079444 2.222193 0.000000 19 H 2.204517 1.081624 2.671906 0.000000 20 C 1.469046 2.322450 2.221555 3.300421 0.000000 21 O 2.435373 3.501755 2.829595 4.449666 1.202538 22 C 2.316104 1.489154 3.335321 2.214944 2.280899 23 O 3.491439 2.440339 4.481513 2.811228 3.422523 21 22 23 21 O 0.000000 22 C 3.415152 0.000000 23 O 4.490727 1.202308 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341062 -0.591711 -0.763312 2 6 0 1.409626 -1.335269 -0.035289 3 6 0 1.404891 1.387414 0.234399 4 6 0 2.334442 0.804708 -0.625173 5 1 0 2.877539 -1.034373 -1.598281 6 1 0 2.874839 1.409931 -1.349789 7 6 0 1.100681 -0.872714 1.378526 8 1 0 0.223418 -1.384341 1.784255 9 1 0 1.951434 -1.205549 1.987071 10 6 0 0.975979 0.675469 1.495740 11 1 0 -0.031518 0.984470 1.786835 12 1 0 1.626306 1.029115 2.306985 13 1 0 1.229568 2.459816 0.198511 14 1 0 1.309462 -2.403709 -0.213046 15 8 0 -2.050154 -0.020312 0.395321 16 6 0 -0.444169 0.709876 -1.121333 17 6 0 -0.389256 -0.688317 -1.104326 18 1 0 -0.106386 1.362467 -1.912046 19 1 0 -0.151916 -1.308656 -1.958001 20 6 0 -1.511651 1.135894 -0.206408 21 8 0 -1.920643 2.230286 0.078424 22 6 0 -1.466632 -1.144441 -0.183027 23 8 0 -1.820776 -2.259301 0.094846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962773 0.8561684 0.6594595 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8423097911 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999359 0.025132 -0.002243 0.025401 Ang= 4.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678507439 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0092 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 -0.001070459 0.000958832 -0.001141151 2 6 -0.001118073 0.000212179 0.001838563 3 6 0.000748220 -0.001275833 -0.003943365 4 6 -0.002717991 0.000055418 0.001789746 5 1 0.000310808 -0.001430652 0.000083118 6 1 -0.000514366 0.001079707 0.000670023 7 6 0.001972366 -0.000097060 0.000430638 8 1 -0.000363513 0.000504897 -0.001027247 9 1 -0.000734665 -0.000235831 0.000877425 10 6 -0.000413276 -0.000553371 -0.000215907 11 1 -0.000076988 -0.000033601 0.000400284 12 1 0.000479046 -0.000006818 -0.000320989 13 1 0.000896846 0.000182597 0.000503517 14 1 0.000785557 0.000238530 -0.000387947 15 8 0.000553475 0.000793448 0.000318601 16 6 0.002472934 0.000534288 0.002274491 17 6 0.000043083 -0.000192950 -0.002301384 18 1 -0.000893603 0.000283815 -0.000187939 19 1 0.000519861 -0.000381173 0.000549121 20 6 -0.001270942 -0.000464291 0.000321574 21 8 -0.000046402 -0.000385887 -0.000300588 22 6 0.000639123 -0.000119373 -0.000000234 23 8 -0.000201043 0.000333129 -0.000230350 ------------------------------------------------------------------- Cartesian Forces: Max 0.003943365 RMS 0.001025876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003400551 RMS 0.000461712 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03513 0.00078 0.00258 0.00615 0.00760 Eigenvalues --- 0.00955 0.01146 0.01263 0.01846 0.02067 Eigenvalues --- 0.02284 0.02374 0.02424 0.03056 0.03170 Eigenvalues --- 0.03249 0.03522 0.03847 0.04040 0.04160 Eigenvalues --- 0.04280 0.04354 0.04603 0.04932 0.05135 Eigenvalues --- 0.05862 0.06292 0.06879 0.07099 0.07558 Eigenvalues --- 0.08167 0.09937 0.10311 0.11195 0.11273 Eigenvalues --- 0.13343 0.14236 0.16784 0.17889 0.19458 Eigenvalues --- 0.20609 0.21453 0.23593 0.24008 0.24706 Eigenvalues --- 0.24905 0.25707 0.27833 0.27951 0.28431 Eigenvalues --- 0.28773 0.29019 0.29297 0.29311 0.29507 Eigenvalues --- 0.29614 0.29653 0.29803 0.29902 0.30388 Eigenvalues --- 0.34899 0.75127 0.75973 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D1 1 -0.60990 -0.60025 0.13100 -0.11750 -0.11619 R19 D67 D69 D71 D73 1 0.11213 -0.11125 0.10683 0.10317 -0.10286 RFO step: Lambda0=3.431882054D-05 Lambda=-1.35887810D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04343665 RMS(Int)= 0.00144588 Iteration 2 RMS(Cart)= 0.00150791 RMS(Int)= 0.00055056 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00055056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63918 -0.00047 0.00000 -0.02604 -0.02585 2.61333 R2 2.65176 0.00052 0.00000 0.00631 0.00685 2.65861 R3 2.05358 0.00075 0.00000 0.00370 0.00370 2.05728 R4 2.87106 -0.00046 0.00000 -0.01299 -0.01324 2.85783 R5 2.05554 -0.00028 0.00000 -0.00001 -0.00001 2.05554 R6 4.13905 -0.00059 0.00000 0.17392 0.17385 4.31290 R7 2.63376 -0.00340 0.00000 -0.00751 -0.00720 2.62657 R8 2.85456 0.00021 0.00000 0.01260 0.01244 2.86700 R9 2.05457 0.00005 0.00000 0.00063 0.00063 2.05520 R10 4.51802 -0.00128 0.00000 -0.15208 -0.15202 4.36600 R11 2.05572 -0.00017 0.00000 -0.00068 -0.00068 2.05503 R12 2.06661 -0.00025 0.00000 0.00018 0.00018 2.06679 R13 2.07430 0.00007 0.00000 0.00050 0.00050 2.07480 R14 2.94346 -0.00056 0.00000 0.00184 0.00132 2.94478 R15 2.06601 0.00014 0.00000 0.00107 0.00107 2.06707 R16 2.07535 0.00003 0.00000 -0.00055 -0.00055 2.07481 R17 2.66503 -0.00091 0.00000 -0.02389 -0.02440 2.64063 R18 2.63117 0.00017 0.00000 0.00876 0.00852 2.63969 R19 2.64443 0.00017 0.00000 -0.00414 -0.00369 2.64075 R20 2.03985 -0.00004 0.00000 0.00013 0.00013 2.03999 R21 2.77610 0.00048 0.00000 0.01855 0.01842 2.79451 R22 2.04397 -0.00007 0.00000 -0.00411 -0.00411 2.03986 R23 2.81409 -0.00026 0.00000 -0.01590 -0.01549 2.79860 R24 2.27247 -0.00040 0.00000 -0.00045 -0.00045 2.27202 R25 2.27203 -0.00029 0.00000 0.00017 0.00017 2.27220 A1 2.06616 -0.00048 0.00000 -0.00250 -0.00278 2.06339 A2 2.10936 -0.00082 0.00000 -0.00399 -0.00413 2.10523 A3 2.07525 0.00137 0.00000 0.01347 0.01355 2.08880 A4 2.04724 0.00024 0.00000 0.03981 0.03828 2.08552 A5 2.09345 -0.00028 0.00000 -0.01211 -0.01277 2.08069 A6 1.70728 -0.00088 0.00000 -0.03657 -0.03612 1.67117 A7 2.01794 0.00011 0.00000 0.00820 0.00757 2.02552 A8 1.76936 0.00063 0.00000 -0.04067 -0.03984 1.72951 A9 1.70595 0.00012 0.00000 0.00746 0.00753 1.71347 A10 2.10286 -0.00002 0.00000 -0.02143 -0.02283 2.08003 A11 2.09391 0.00005 0.00000 0.00581 0.00461 2.09852 A12 1.61842 -0.00024 0.00000 0.03437 0.03464 1.65306 A13 2.03382 -0.00012 0.00000 -0.01049 -0.01140 2.02242 A14 1.69142 0.00026 0.00000 0.02039 0.02085 1.71227 A15 1.70731 0.00024 0.00000 0.02072 0.02082 1.72813 A16 2.07136 0.00063 0.00000 0.00557 0.00555 2.07690 A17 2.07799 0.00111 0.00000 0.01025 0.01024 2.08823 A18 2.10543 -0.00169 0.00000 -0.01845 -0.01839 2.08704 A19 1.94543 -0.00009 0.00000 -0.01207 -0.01172 1.93370 A20 1.84002 0.00055 0.00000 0.01785 0.01824 1.85826 A21 1.97025 -0.00044 0.00000 -0.00396 -0.00523 1.96502 A22 1.84854 -0.00007 0.00000 -0.00999 -0.01010 1.83845 A23 1.95289 0.00009 0.00000 -0.00013 -0.00014 1.95275 A24 1.89833 0.00002 0.00000 0.00975 0.01032 1.90865 A25 1.96372 0.00031 0.00000 0.01069 0.00969 1.97341 A26 1.92920 -0.00014 0.00000 0.00429 0.00471 1.93391 A27 1.87224 -0.00009 0.00000 -0.01514 -0.01491 1.85734 A28 1.95491 0.00003 0.00000 -0.00584 -0.00590 1.94901 A29 1.90524 -0.00025 0.00000 0.00294 0.00360 1.90885 A30 1.83175 0.00012 0.00000 0.00189 0.00174 1.83349 A31 1.90144 -0.00005 0.00000 -0.00607 -0.00649 1.89495 A32 1.81925 -0.00013 0.00000 0.03851 0.03797 1.85722 A33 1.57283 0.00004 0.00000 0.02557 0.02580 1.59864 A34 1.69778 0.00050 0.00000 0.00443 0.00466 1.70244 A35 2.21514 0.00009 0.00000 -0.00099 -0.00320 2.21195 A36 1.88672 -0.00009 0.00000 -0.01273 -0.01258 1.87414 A37 2.10398 -0.00016 0.00000 -0.01603 -0.01682 2.08716 A38 1.91058 0.00004 0.00000 -0.03507 -0.03600 1.87458 A39 1.60640 -0.00007 0.00000 -0.01305 -0.01172 1.59468 A40 1.77395 -0.00026 0.00000 -0.04585 -0.04578 1.72817 A41 2.17981 0.00039 0.00000 0.02867 0.02700 2.20681 A42 1.85998 -0.00025 0.00000 0.00620 0.00508 1.86506 A43 2.06164 0.00003 0.00000 0.02299 0.02101 2.08265 A44 1.88121 0.00012 0.00000 0.00711 0.00684 1.88805 A45 2.11202 -0.00005 0.00000 0.00722 0.00733 2.11935 A46 2.28972 -0.00007 0.00000 -0.01441 -0.01427 2.27544 A47 1.88903 0.00026 0.00000 0.00302 0.00357 1.89260 A48 2.12844 -0.00031 0.00000 -0.00917 -0.00947 2.11897 A49 2.26544 0.00005 0.00000 0.00587 0.00556 2.27100 D1 -0.66848 0.00015 0.00000 0.04748 0.04809 -0.62039 D2 3.01085 -0.00004 0.00000 -0.02660 -0.02596 2.98489 D3 1.20172 0.00045 0.00000 -0.00915 -0.00950 1.19221 D4 2.74685 -0.00035 0.00000 0.01650 0.01707 2.76391 D5 0.14299 -0.00054 0.00000 -0.05758 -0.05698 0.08600 D6 -1.66614 -0.00006 0.00000 -0.04013 -0.04053 -1.70667 D7 0.00456 -0.00017 0.00000 -0.02889 -0.02868 -0.02413 D8 -2.88498 -0.00015 0.00000 -0.01475 -0.01478 -2.89975 D9 2.87786 -0.00002 0.00000 -0.00126 -0.00076 2.87711 D10 -0.01167 0.00000 0.00000 0.01288 0.01315 0.00148 D11 2.93643 -0.00061 0.00000 -0.10271 -0.10342 2.83301 D12 -1.34898 -0.00043 0.00000 -0.11034 -0.11095 -1.45993 D13 0.72103 -0.00030 0.00000 -0.08939 -0.08962 0.63141 D14 -0.71978 -0.00055 0.00000 -0.03864 -0.03830 -0.75807 D15 1.27800 -0.00037 0.00000 -0.04627 -0.04583 1.23218 D16 -2.93517 -0.00024 0.00000 -0.02532 -0.02450 -2.95967 D17 1.10258 -0.00003 0.00000 -0.04953 -0.04899 1.05359 D18 3.10036 0.00016 0.00000 -0.05716 -0.05652 3.04384 D19 -1.11282 0.00029 0.00000 -0.03621 -0.03519 -1.14801 D20 -0.93126 -0.00052 0.00000 -0.04806 -0.04740 -0.97866 D21 1.30793 -0.00010 0.00000 -0.03389 -0.03403 1.27391 D22 -2.89361 -0.00013 0.00000 -0.02065 -0.02143 -2.91504 D23 1.16295 -0.00036 0.00000 -0.02857 -0.02723 1.13572 D24 -2.88104 0.00005 0.00000 -0.01440 -0.01385 -2.89490 D25 -0.79940 0.00003 0.00000 -0.00116 -0.00126 -0.80067 D26 -3.05734 -0.00004 0.00000 -0.02834 -0.02737 -3.08470 D27 -0.81815 0.00037 0.00000 -0.01417 -0.01399 -0.83214 D28 1.26350 0.00035 0.00000 -0.00093 -0.00140 1.26210 D29 0.58828 -0.00022 0.00000 0.02991 0.02950 0.61778 D30 -2.80946 0.00019 0.00000 0.01988 0.01987 -2.78959 D31 -2.90780 -0.00052 0.00000 -0.05709 -0.05774 -2.96554 D32 -0.02236 -0.00012 0.00000 -0.06712 -0.06737 -0.08973 D33 -1.15117 -0.00038 0.00000 -0.01157 -0.01146 -1.16263 D34 1.73428 0.00002 0.00000 -0.02160 -0.02109 1.71318 D35 -0.47044 0.00020 0.00000 -0.06937 -0.06952 -0.53996 D36 -2.67035 0.00003 0.00000 -0.07317 -0.07291 -2.74326 D37 1.62508 0.00002 0.00000 -0.06930 -0.06917 1.55590 D38 3.01390 0.00046 0.00000 0.01145 0.01073 3.02463 D39 0.81399 0.00029 0.00000 0.00764 0.00734 0.82133 D40 -1.17377 0.00028 0.00000 0.01152 0.01108 -1.16269 D41 1.22771 0.00008 0.00000 -0.02072 -0.02139 1.20632 D42 -0.97220 -0.00009 0.00000 -0.02453 -0.02477 -0.99698 D43 -2.95996 -0.00011 0.00000 -0.02065 -0.02103 -2.98099 D44 1.08959 -0.00015 0.00000 -0.04531 -0.04588 1.04372 D45 -1.15023 -0.00023 0.00000 -0.06040 -0.06093 -1.21116 D46 3.02388 -0.00011 0.00000 -0.04837 -0.04846 2.97542 D47 -1.02499 -0.00012 0.00000 -0.03203 -0.03245 -1.05744 D48 3.01837 -0.00021 0.00000 -0.04713 -0.04750 2.97086 D49 0.90929 -0.00009 0.00000 -0.03510 -0.03503 0.87426 D50 -3.08599 -0.00011 0.00000 -0.03008 -0.03034 -3.11633 D51 0.95737 -0.00019 0.00000 -0.04517 -0.04540 0.91198 D52 -1.15171 -0.00007 0.00000 -0.03314 -0.03292 -1.18463 D53 -0.16002 -0.00001 0.00000 0.10205 0.10192 -0.05810 D54 2.02594 0.00007 0.00000 0.11159 0.11119 2.13712 D55 -2.23635 0.00007 0.00000 0.11233 0.11210 -2.12425 D56 -2.37145 0.00040 0.00000 0.12178 0.12206 -2.24940 D57 -0.18550 0.00048 0.00000 0.13132 0.13132 -0.05417 D58 1.83540 0.00049 0.00000 0.13206 0.13224 1.96764 D59 1.87571 0.00043 0.00000 0.12805 0.12812 2.00383 D60 -2.22152 0.00051 0.00000 0.13758 0.13739 -2.08414 D61 -0.20062 0.00051 0.00000 0.13832 0.13830 -0.06232 D62 -0.09555 -0.00026 0.00000 -0.03871 -0.03855 -0.13410 D63 3.06728 -0.00015 0.00000 -0.03484 -0.03441 3.03287 D64 0.10986 0.00010 0.00000 0.01760 0.01746 0.12732 D65 -3.05444 0.00019 0.00000 0.00605 0.00611 -3.04833 D66 -0.08960 0.00058 0.00000 0.04625 0.04602 -0.04358 D67 -1.95732 0.00041 0.00000 0.07654 0.07724 -1.88008 D68 1.81585 0.00018 0.00000 -0.01876 -0.01874 1.79711 D69 1.67566 0.00056 0.00000 0.11090 0.11047 1.78613 D70 -0.19206 0.00039 0.00000 0.14119 0.14169 -0.05037 D71 -2.70208 0.00016 0.00000 0.04589 0.04571 -2.65637 D72 -1.88260 0.00011 0.00000 0.03049 0.03042 -1.85219 D73 2.53286 -0.00006 0.00000 0.06078 0.06164 2.59450 D74 0.02284 -0.00030 0.00000 -0.03452 -0.03434 -0.01150 D75 -1.83540 0.00033 0.00000 0.00637 0.00691 -1.82848 D76 1.28201 0.00021 0.00000 0.00237 0.00268 1.28469 D77 0.04276 0.00036 0.00000 0.04658 0.04654 0.08931 D78 -3.12301 0.00024 0.00000 0.04258 0.04231 -3.08071 D79 2.79918 0.00001 0.00000 -0.02354 -0.02295 2.77623 D80 -0.36660 -0.00011 0.00000 -0.02753 -0.02719 -0.39379 D81 1.91830 -0.00001 0.00000 -0.04439 -0.04446 1.87384 D82 -1.19821 -0.00011 0.00000 -0.03137 -0.03152 -1.22973 D83 -0.08188 0.00015 0.00000 0.01143 0.01175 -0.07013 D84 3.08480 0.00005 0.00000 0.02444 0.02469 3.10948 D85 -2.64219 -0.00023 0.00000 -0.07923 -0.07920 -2.72139 D86 0.52448 -0.00033 0.00000 -0.06621 -0.06626 0.45822 Item Value Threshold Converged? Maximum Force 0.003401 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.200603 0.001800 NO RMS Displacement 0.043416 0.001200 NO Predicted change in Energy=-9.230140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455527 -0.755557 -0.556799 2 6 0 1.479481 -1.421721 0.161540 3 6 0 1.531640 1.310414 0.271005 4 6 0 2.490361 0.649183 -0.487613 5 1 0 3.027245 -1.271706 -1.326161 6 1 0 3.087196 1.208420 -1.204305 7 6 0 1.049424 -0.884857 1.508341 8 1 0 0.086952 -1.310197 1.806523 9 1 0 1.774043 -1.264553 2.240614 10 6 0 1.035635 0.672688 1.555149 11 1 0 0.048970 1.059950 1.825379 12 1 0 1.706071 1.018962 2.352695 13 1 0 1.435592 2.392026 0.210283 14 1 0 1.342450 -2.489681 0.007041 15 8 0 -1.920476 0.065859 0.379771 16 6 0 -0.234905 0.712973 -1.092914 17 6 0 -0.275021 -0.683865 -1.097873 18 1 0 0.122608 1.351468 -1.886551 19 1 0 0.006180 -1.330496 -1.915185 20 6 0 -1.326823 1.183135 -0.213433 21 8 0 -1.697728 2.298514 0.039313 22 6 0 -1.386465 -1.084820 -0.205035 23 8 0 -1.805100 -2.178455 0.067851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382914 0.000000 3 C 2.409785 2.734825 0.000000 4 C 1.406875 2.394144 1.389919 0.000000 5 H 1.088663 2.152053 3.384541 2.163613 0.000000 6 H 2.162285 3.371635 2.146322 1.087476 2.483841 7 C 2.501729 1.512298 2.565687 2.900588 3.477906 8 H 3.391617 2.158134 3.363412 3.857280 4.296570 9 H 2.923870 2.105710 3.250934 3.408624 3.780535 10 C 2.918270 2.554544 1.517149 2.507919 4.006136 11 H 3.842181 3.312614 2.162665 3.388075 4.923306 12 H 3.489378 3.287771 2.109219 2.969714 4.530634 13 H 3.396464 3.814312 1.087565 2.153393 4.279831 14 H 2.136362 1.087743 3.813947 3.378587 2.469702 15 O 4.549867 3.717556 3.671219 4.533002 5.401780 16 C 3.111659 3.011593 2.310387 2.792406 3.825568 17 C 2.784564 2.282286 3.019106 3.129980 3.361939 18 H 3.413255 3.704910 2.577228 2.838395 3.953732 19 H 2.859208 2.547887 3.752447 3.482564 3.078513 20 C 4.264106 3.847235 2.902014 3.864088 5.120772 21 O 5.189627 4.893848 3.385090 4.531891 6.077529 22 C 3.872087 2.908870 3.805141 4.256337 4.557706 23 O 4.535170 3.371927 4.831905 5.172530 5.110482 6 7 8 9 10 6 H 0.000000 7 C 3.986574 0.000000 8 H 4.940646 1.093700 0.000000 9 H 4.439305 1.097937 1.742640 0.000000 10 C 3.480014 1.558309 2.212470 2.183577 0.000000 11 H 4.293232 2.209909 2.370526 2.924313 1.093848 12 H 3.820426 2.183724 2.888743 2.287274 1.097940 13 H 2.475839 3.545708 4.251267 4.196113 2.219179 14 H 4.264674 2.217030 2.491102 2.583807 3.534310 15 O 5.375083 3.316299 2.821156 4.345365 3.238571 16 C 3.360688 3.311961 3.550147 4.365648 2.937368 17 C 3.859608 2.930342 2.993131 3.959969 3.255239 18 H 3.045440 4.169584 4.552420 5.157935 3.624866 19 H 4.055133 3.606589 3.722641 4.516675 4.137118 20 C 4.523939 3.589937 3.506521 4.650687 2.994936 21 O 5.062646 4.454070 4.396693 5.440070 3.523115 22 C 5.125537 2.984828 2.503622 4.000289 3.471837 23 O 6.084723 3.449161 2.712326 4.285601 4.290786 11 12 13 14 15 11 H 0.000000 12 H 1.739461 0.000000 13 H 2.511112 2.558983 0.000000 14 H 4.192770 4.236141 4.886824 0.000000 15 O 2.637558 4.237060 4.086927 4.161298 0.000000 16 C 2.952526 3.966515 2.703350 3.735631 2.329959 17 C 3.419249 4.327906 3.754807 2.664211 2.335174 18 H 3.724087 4.537524 2.683915 4.452879 3.311071 19 H 4.439356 5.159883 4.518629 2.612333 3.305849 20 C 2.462668 3.976231 3.044977 4.545679 1.397362 21 O 2.788373 4.309853 3.139373 5.671907 2.269422 22 C 3.283762 4.531188 4.497216 3.076619 1.396864 23 O 4.124772 5.269944 5.604611 3.163484 2.268822 16 17 18 19 20 16 C 0.000000 17 C 1.397423 0.000000 18 H 1.079514 2.218716 0.000000 19 H 2.215856 1.079447 2.684643 0.000000 20 C 1.478791 2.318234 2.220024 3.315297 0.000000 21 O 2.436336 3.494549 2.814155 4.460166 1.202299 22 C 2.312245 1.480956 3.322694 2.219106 2.268755 23 O 3.489017 2.435950 4.471700 2.816416 3.407074 21 22 23 21 O 0.000000 22 C 3.406397 0.000000 23 O 4.478347 1.202397 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359302 -0.600570 -0.715298 2 6 0 1.455240 -1.328695 0.036338 3 6 0 1.351340 1.400837 0.170956 4 6 0 2.314421 0.803209 -0.633525 5 1 0 2.927415 -1.076175 -1.512942 6 1 0 2.846616 1.402163 -1.368798 7 6 0 1.051546 -0.828404 1.405200 8 1 0 0.129158 -1.312152 1.738917 9 1 0 1.827451 -1.170118 2.102815 10 6 0 0.948246 0.725202 1.468174 11 1 0 -0.047197 1.051391 1.783129 12 1 0 1.630205 1.104469 2.240547 13 1 0 1.189429 2.475307 0.125147 14 1 0 1.374807 -2.401689 -0.123034 15 8 0 -2.014022 -0.046445 0.410879 16 6 0 -0.432977 0.710324 -1.124147 17 6 0 -0.391121 -0.686364 -1.141453 18 1 0 -0.147378 1.374827 -1.925533 19 1 0 -0.107119 -1.309035 -1.976216 20 6 0 -1.512583 1.108433 -0.195286 21 8 0 -1.937399 2.197986 0.083870 22 6 0 -1.438452 -1.159079 -0.207179 23 8 0 -1.780225 -2.277586 0.071911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1985987 0.8666558 0.6664147 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.0705759051 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.59D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.005647 0.003728 -0.005484 Ang= 1.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678923504 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0091 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 0.003698539 0.005665207 -0.001922569 2 6 -0.002564712 -0.006598499 0.002134422 3 6 0.000312158 -0.003241939 0.003255474 4 6 -0.000143946 0.001294890 -0.002784551 5 1 -0.000533555 0.000403170 0.000475792 6 1 0.000614084 -0.000319849 -0.000307854 7 6 0.000009399 0.001218542 0.000755059 8 1 0.000199809 0.000551880 -0.000109365 9 1 0.000279740 0.000185483 -0.000114345 10 6 -0.000303363 0.001237604 0.000840655 11 1 0.000671383 -0.000099959 0.000266998 12 1 0.000345238 -0.000390598 -0.000062807 13 1 0.000149016 -0.000264170 -0.000870181 14 1 -0.000539865 -0.000057538 0.000291284 15 8 -0.000884714 -0.000400299 -0.001036902 16 6 -0.000996059 -0.001059928 0.000348561 17 6 -0.001958198 0.002887563 0.000287610 18 1 0.000081985 0.000220802 -0.000252664 19 1 0.000738976 -0.000505464 -0.000071806 20 6 0.001053780 0.002623943 -0.000863328 21 8 -0.000213422 0.000291165 -0.000096561 22 6 0.000796548 -0.003355811 0.000475595 23 8 -0.000812823 -0.000286195 -0.000638518 ------------------------------------------------------------------- Cartesian Forces: Max 0.006598499 RMS 0.001626511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005194591 RMS 0.000766360 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03540 0.00031 0.00102 0.00601 0.00698 Eigenvalues --- 0.00952 0.01120 0.01211 0.02048 0.02121 Eigenvalues --- 0.02309 0.02369 0.02427 0.03095 0.03143 Eigenvalues --- 0.03252 0.03599 0.03918 0.04046 0.04164 Eigenvalues --- 0.04253 0.04348 0.04623 0.04883 0.05366 Eigenvalues --- 0.05888 0.06265 0.06879 0.07108 0.07663 Eigenvalues --- 0.08213 0.09928 0.10318 0.11211 0.11246 Eigenvalues --- 0.13558 0.14249 0.16801 0.17941 0.19462 Eigenvalues --- 0.20602 0.21433 0.23601 0.24088 0.24756 Eigenvalues --- 0.24908 0.25769 0.27873 0.27943 0.28434 Eigenvalues --- 0.28777 0.29026 0.29300 0.29330 0.29508 Eigenvalues --- 0.29622 0.29656 0.29813 0.29901 0.30431 Eigenvalues --- 0.35000 0.75126 0.75976 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D4 D1 1 0.61997 0.58753 -0.12856 0.12517 0.12151 D67 R19 D13 D73 D69 1 0.12060 -0.11504 -0.10746 0.10744 -0.09770 RFO step: Lambda0=4.092873833D-05 Lambda=-1.85809098D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.04633172 RMS(Int)= 0.00129014 Iteration 2 RMS(Cart)= 0.00185045 RMS(Int)= 0.00049001 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00049000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61333 0.00519 0.00000 0.03427 0.03484 2.64817 R2 2.65861 -0.00223 0.00000 -0.01492 -0.01455 2.64406 R3 2.05728 -0.00081 0.00000 -0.00301 -0.00301 2.05427 R4 2.85783 0.00124 0.00000 0.00017 0.00005 2.85787 R5 2.05554 0.00008 0.00000 -0.00195 -0.00195 2.05359 R6 4.31290 0.00135 0.00000 0.13636 0.13637 4.44927 R7 2.62657 0.00015 0.00000 -0.00384 -0.00406 2.62250 R8 2.86700 0.00022 0.00000 -0.00692 -0.00678 2.86022 R9 2.05520 -0.00023 0.00000 0.00112 0.00112 2.05632 R10 4.36600 0.00171 0.00000 -0.20581 -0.20604 4.15996 R11 2.05503 0.00038 0.00000 0.00238 0.00238 2.05741 R12 2.06679 -0.00042 0.00000 0.00131 0.00131 2.06810 R13 2.07480 0.00004 0.00000 0.00109 0.00109 2.07589 R14 2.94478 0.00008 0.00000 -0.00178 -0.00176 2.94301 R15 2.06707 -0.00057 0.00000 -0.00180 -0.00180 2.06527 R16 2.07481 0.00004 0.00000 -0.00050 -0.00050 2.07431 R17 2.64063 0.00151 0.00000 0.00387 0.00358 2.64422 R18 2.63969 0.00081 0.00000 0.02066 0.02018 2.65987 R19 2.64075 0.00074 0.00000 -0.01950 -0.01944 2.62130 R20 2.03999 0.00034 0.00000 0.00411 0.00411 2.04409 R21 2.79451 -0.00047 0.00000 0.01014 0.01041 2.80492 R22 2.03986 0.00055 0.00000 0.00156 0.00156 2.04141 R23 2.79860 0.00025 0.00000 -0.01532 -0.01531 2.78329 R24 2.27202 0.00031 0.00000 -0.00191 -0.00191 2.27010 R25 2.27220 0.00040 0.00000 -0.00042 -0.00042 2.27178 A1 2.06339 0.00054 0.00000 0.01519 0.01591 2.07930 A2 2.10523 -0.00035 0.00000 -0.03130 -0.03169 2.07354 A3 2.08880 -0.00022 0.00000 0.01165 0.01117 2.09997 A4 2.08552 -0.00125 0.00000 0.00258 0.00090 2.08642 A5 2.08069 0.00075 0.00000 0.00797 0.00804 2.08873 A6 1.67117 -0.00123 0.00000 -0.05923 -0.05888 1.61228 A7 2.02552 0.00055 0.00000 0.01241 0.01245 2.03797 A8 1.72951 0.00134 0.00000 -0.02337 -0.02379 1.70573 A9 1.71347 -0.00018 0.00000 0.03279 0.03274 1.74621 A10 2.08003 0.00128 0.00000 0.02772 0.02685 2.10689 A11 2.09852 -0.00135 0.00000 -0.03738 -0.03716 2.06137 A12 1.65306 -0.00068 0.00000 -0.00524 -0.00683 1.64624 A13 2.02242 0.00000 0.00000 -0.01381 -0.01465 2.00777 A14 1.71227 0.00126 0.00000 0.05607 0.05629 1.76857 A15 1.72813 -0.00036 0.00000 0.00568 0.00569 1.73382 A16 2.07690 -0.00054 0.00000 -0.02157 -0.02161 2.05529 A17 2.08823 -0.00033 0.00000 0.00985 0.00984 2.09807 A18 2.08704 0.00098 0.00000 0.01460 0.01460 2.10164 A19 1.93370 0.00013 0.00000 -0.00826 -0.00842 1.92528 A20 1.85826 -0.00001 0.00000 0.00476 0.00474 1.86299 A21 1.96502 0.00009 0.00000 0.00301 0.00308 1.96810 A22 1.83845 0.00018 0.00000 0.00094 0.00101 1.83946 A23 1.95275 -0.00023 0.00000 -0.00994 -0.00978 1.94296 A24 1.90865 -0.00014 0.00000 0.01056 0.01027 1.91892 A25 1.97341 -0.00023 0.00000 -0.00603 -0.00563 1.96777 A26 1.93391 0.00040 0.00000 -0.00141 -0.00152 1.93239 A27 1.85734 -0.00008 0.00000 0.00393 0.00375 1.86109 A28 1.94901 -0.00021 0.00000 -0.00350 -0.00351 1.94551 A29 1.90885 0.00016 0.00000 0.00624 0.00599 1.91484 A30 1.83349 -0.00002 0.00000 0.00197 0.00204 1.83553 A31 1.89495 0.00090 0.00000 0.00641 0.00604 1.90099 A32 1.85722 -0.00003 0.00000 0.02158 0.02122 1.87845 A33 1.59864 -0.00061 0.00000 0.02901 0.03027 1.62891 A34 1.70244 0.00103 0.00000 0.04990 0.04953 1.75197 A35 2.21195 0.00030 0.00000 -0.01940 -0.02148 2.19046 A36 1.87414 0.00017 0.00000 -0.00383 -0.00482 1.86932 A37 2.08716 -0.00063 0.00000 -0.02623 -0.02872 2.05844 A38 1.87458 -0.00029 0.00000 -0.01612 -0.01695 1.85763 A39 1.59468 -0.00035 0.00000 -0.05699 -0.05679 1.53789 A40 1.72817 0.00067 0.00000 0.03932 0.03957 1.76774 A41 2.20681 0.00009 0.00000 0.01255 0.01119 2.21801 A42 1.86506 0.00080 0.00000 0.02256 0.02286 1.88792 A43 2.08265 -0.00091 0.00000 -0.01355 -0.01348 2.06917 A44 1.88805 -0.00064 0.00000 -0.00871 -0.00824 1.87981 A45 2.11935 0.00035 0.00000 0.00964 0.00939 2.12874 A46 2.27544 0.00030 0.00000 -0.00070 -0.00095 2.27449 A47 1.89260 -0.00116 0.00000 -0.01666 -0.01669 1.87591 A48 2.11897 0.00053 0.00000 0.00064 0.00053 2.11950 A49 2.27100 0.00066 0.00000 0.01680 0.01669 2.28768 D1 -0.62039 -0.00010 0.00000 0.01848 0.01846 -0.60193 D2 2.98489 -0.00035 0.00000 -0.03946 -0.03935 2.94553 D3 1.19221 0.00042 0.00000 -0.04431 -0.04410 1.14811 D4 2.76391 0.00008 0.00000 0.03732 0.03708 2.80100 D5 0.08600 -0.00017 0.00000 -0.02063 -0.02073 0.06527 D6 -1.70667 0.00060 0.00000 -0.02547 -0.02548 -1.73215 D7 -0.02413 0.00066 0.00000 0.02001 0.02006 -0.00407 D8 -2.89975 0.00004 0.00000 0.00571 0.00582 -2.89394 D9 2.87711 0.00047 0.00000 -0.00480 -0.00496 2.87215 D10 0.00148 -0.00015 0.00000 -0.01911 -0.01920 -0.01772 D11 2.83301 -0.00062 0.00000 -0.07101 -0.07097 2.76204 D12 -1.45993 -0.00035 0.00000 -0.07137 -0.07136 -1.53129 D13 0.63141 -0.00048 0.00000 -0.05357 -0.05375 0.57766 D14 -0.75807 -0.00031 0.00000 -0.01589 -0.01582 -0.77390 D15 1.23218 -0.00004 0.00000 -0.01624 -0.01621 1.21596 D16 -2.95967 -0.00017 0.00000 0.00156 0.00139 -2.95828 D17 1.05359 0.00037 0.00000 0.01264 0.01227 1.06586 D18 3.04384 0.00064 0.00000 0.01228 0.01188 3.05572 D19 -1.14801 0.00051 0.00000 0.03008 0.02949 -1.11852 D20 -0.97866 0.00045 0.00000 0.01975 0.01858 -0.96008 D21 1.27391 0.00031 0.00000 0.00466 0.00463 1.27854 D22 -2.91504 -0.00060 0.00000 -0.01570 -0.01687 -2.93191 D23 1.13572 -0.00086 0.00000 0.00272 0.00283 1.13855 D24 -2.89490 -0.00100 0.00000 -0.01236 -0.01111 -2.90601 D25 -0.80067 -0.00191 0.00000 -0.03272 -0.03262 -0.83328 D26 -3.08470 -0.00001 0.00000 0.01833 0.01796 -3.06674 D27 -0.83214 -0.00014 0.00000 0.00325 0.00401 -0.82812 D28 1.26210 -0.00105 0.00000 -0.01711 -0.01749 1.24461 D29 0.61778 0.00016 0.00000 -0.01186 -0.01176 0.60602 D30 -2.78959 0.00057 0.00000 0.00170 0.00176 -2.78783 D31 -2.96554 -0.00001 0.00000 -0.07476 -0.07453 -3.04007 D32 -0.08973 0.00040 0.00000 -0.06120 -0.06101 -0.15074 D33 -1.16263 -0.00117 0.00000 -0.07963 -0.07980 -1.24243 D34 1.71318 -0.00075 0.00000 -0.06606 -0.06628 1.64690 D35 -0.53996 -0.00068 0.00000 -0.02677 -0.02679 -0.56676 D36 -2.74326 -0.00054 0.00000 -0.01622 -0.01654 -2.75980 D37 1.55590 -0.00067 0.00000 -0.01998 -0.02023 1.53567 D38 3.02463 -0.00016 0.00000 0.03991 0.04016 3.06479 D39 0.82133 -0.00002 0.00000 0.05045 0.05041 0.87174 D40 -1.16269 -0.00015 0.00000 0.04669 0.04672 -1.11597 D41 1.20632 -0.00042 0.00000 0.00706 0.00772 1.21405 D42 -0.99698 -0.00028 0.00000 0.01760 0.01798 -0.97900 D43 -2.98099 -0.00041 0.00000 0.01384 0.01428 -2.96671 D44 1.04372 0.00137 0.00000 0.05322 0.05262 1.09634 D45 -1.21116 0.00130 0.00000 0.05650 0.05658 -1.15458 D46 2.97542 0.00192 0.00000 0.07276 0.07281 3.04823 D47 -1.05744 -0.00003 0.00000 0.01586 0.01544 -1.04201 D48 2.97086 -0.00010 0.00000 0.01914 0.01939 2.99026 D49 0.87426 0.00053 0.00000 0.03541 0.03563 0.90989 D50 -3.11633 -0.00026 0.00000 0.01454 0.01381 -3.10252 D51 0.91198 -0.00033 0.00000 0.01782 0.01777 0.92974 D52 -1.18463 0.00030 0.00000 0.03408 0.03400 -1.15063 D53 -0.05810 -0.00014 0.00000 0.04172 0.04154 -0.01656 D54 2.13712 0.00004 0.00000 0.03218 0.03225 2.16938 D55 -2.12425 -0.00001 0.00000 0.03637 0.03636 -2.08789 D56 -2.24940 -0.00020 0.00000 0.05835 0.05810 -2.19130 D57 -0.05417 -0.00002 0.00000 0.04881 0.04882 -0.00536 D58 1.96764 -0.00006 0.00000 0.05300 0.05292 2.02056 D59 2.00383 -0.00020 0.00000 0.05650 0.05632 2.06014 D60 -2.08414 -0.00001 0.00000 0.04696 0.04703 -2.03710 D61 -0.06232 -0.00006 0.00000 0.05115 0.05114 -0.01118 D62 -0.13410 0.00041 0.00000 -0.00901 -0.00898 -0.14308 D63 3.03287 -0.00011 0.00000 -0.01760 -0.01760 3.01527 D64 0.12732 -0.00047 0.00000 -0.01183 -0.01148 0.11584 D65 -3.04833 0.00029 0.00000 0.00997 0.01015 -3.03818 D66 -0.04358 0.00022 0.00000 -0.01722 -0.01764 -0.06121 D67 -1.88008 0.00090 0.00000 0.06681 0.06714 -1.81294 D68 1.79711 0.00118 0.00000 0.02967 0.02927 1.82638 D69 1.78613 -0.00047 0.00000 0.03040 0.02976 1.81588 D70 -0.05037 0.00020 0.00000 0.11443 0.11453 0.06416 D71 -2.65637 0.00049 0.00000 0.07728 0.07666 -2.57971 D72 -1.85219 -0.00098 0.00000 -0.07986 -0.07989 -1.93208 D73 2.59450 -0.00031 0.00000 0.00417 0.00488 2.59938 D74 -0.01150 -0.00002 0.00000 -0.03297 -0.03299 -0.04448 D75 -1.82848 -0.00071 0.00000 -0.01430 -0.01454 -1.84302 D76 1.28469 -0.00013 0.00000 -0.00451 -0.00475 1.27993 D77 0.08931 -0.00030 0.00000 0.02699 0.02662 0.11592 D78 -3.08071 0.00028 0.00000 0.03678 0.03640 -3.04431 D79 2.77623 -0.00048 0.00000 -0.07224 -0.07159 2.70463 D80 -0.39379 0.00010 0.00000 -0.06244 -0.06181 -0.45560 D81 1.87384 0.00049 0.00000 0.03324 0.03364 1.90748 D82 -1.22973 -0.00035 0.00000 0.00943 0.00968 -1.22005 D83 -0.07013 0.00032 0.00000 0.02895 0.02875 -0.04138 D84 3.10948 -0.00052 0.00000 0.00514 0.00480 3.11428 D85 -2.72139 0.00027 0.00000 -0.01347 -0.01307 -2.73446 D86 0.45822 -0.00057 0.00000 -0.03728 -0.03702 0.42120 Item Value Threshold Converged? Maximum Force 0.005195 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.183415 0.001800 NO RMS Displacement 0.046477 0.001200 NO Predicted change in Energy=-1.065800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.463604 -0.742139 -0.560673 2 6 0 1.531474 -1.455192 0.205140 3 6 0 1.485645 1.271605 0.264434 4 6 0 2.443311 0.656545 -0.529593 5 1 0 3.011361 -1.265838 -1.340047 6 1 0 2.990137 1.229105 -1.276924 7 6 0 1.090963 -0.906930 1.543974 8 1 0 0.125336 -1.334843 1.830584 9 1 0 1.807322 -1.278518 2.289279 10 6 0 1.052036 0.649661 1.574411 11 1 0 0.067204 1.019445 1.870700 12 1 0 1.741817 1.022313 2.342673 13 1 0 1.401252 2.355535 0.219042 14 1 0 1.414926 -2.524719 0.051937 15 8 0 -1.974342 0.104010 0.316622 16 6 0 -0.194244 0.727087 -1.049889 17 6 0 -0.276814 -0.657373 -1.074317 18 1 0 0.156686 1.349900 -1.861676 19 1 0 0.042163 -1.314981 -1.869797 20 6 0 -1.337283 1.218368 -0.240411 21 8 0 -1.713178 2.339017 -0.026077 22 6 0 -1.421122 -1.063999 -0.240946 23 8 0 -1.875397 -2.150380 0.001191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401350 0.000000 3 C 2.385869 2.727827 0.000000 4 C 1.399176 2.414687 1.387769 0.000000 5 H 1.087070 2.147912 3.367609 2.162192 0.000000 6 H 2.162419 3.395536 2.154319 1.088737 2.495832 7 C 2.518103 1.512321 2.557149 2.927965 3.483435 8 H 3.396603 2.152621 3.331192 3.861227 4.287984 9 H 2.973321 2.109725 3.272094 3.477785 3.823857 10 C 2.913455 2.556398 1.513562 2.522405 4.000270 11 H 3.841547 3.322951 2.157695 3.396908 4.919296 12 H 3.473282 3.278921 2.108754 2.979226 4.517721 13 H 3.366323 3.812977 1.088158 2.129063 4.258821 14 H 2.156992 1.086712 3.802925 3.393552 2.463942 15 O 4.602280 3.838527 3.652055 4.531780 5.429390 16 C 3.076054 3.052137 2.201356 2.689308 3.785742 17 C 2.789428 2.354451 2.935894 3.069558 3.354540 18 H 3.375071 3.745706 2.508507 2.735661 3.906834 19 H 2.811642 2.557943 3.650892 3.383574 3.016486 20 C 4.288695 3.946671 2.868209 3.833036 5.127493 21 O 5.217741 4.997725 3.384706 4.512277 6.086277 22 C 3.911128 3.011620 3.762944 4.239980 4.571179 23 O 4.596278 3.483053 4.803736 5.178011 5.144098 6 7 8 9 10 6 H 0.000000 7 C 4.015841 0.000000 8 H 4.943433 1.094391 0.000000 9 H 4.517193 1.098512 1.744320 0.000000 10 C 3.496012 1.557376 2.205143 2.190746 0.000000 11 H 4.300585 2.205845 2.355347 2.912705 1.092895 12 H 3.834390 2.187124 2.903693 2.302382 1.097676 13 H 2.455874 3.534884 4.224207 4.202037 2.206577 14 H 4.282331 2.224492 2.498486 2.590886 3.539253 15 O 5.333974 3.453185 2.961591 4.483720 3.322459 16 C 3.231694 3.324137 3.556798 4.379356 2.906227 17 C 3.777938 2.964548 3.009841 4.005400 3.238818 18 H 2.895681 4.191015 4.565262 5.183012 3.619210 19 H 3.938835 3.594484 3.701369 4.518300 4.091728 20 C 4.449836 3.687452 3.598217 4.745768 3.053826 21 O 4.991763 4.567761 4.508278 5.553499 3.614124 22 C 5.078463 3.085641 2.599254 4.107421 3.514066 23 O 6.060356 3.567301 2.831027 4.422433 4.345701 11 12 13 14 15 11 H 0.000000 12 H 1.739855 0.000000 13 H 2.508544 2.530469 0.000000 14 H 4.205395 4.235064 4.883134 0.000000 15 O 2.724168 4.331051 4.058759 4.297373 0.000000 16 C 2.946806 3.917265 2.609144 3.791792 2.329019 17 C 3.406346 4.309529 3.683245 2.759967 2.322933 18 H 3.748045 4.505164 2.624811 4.500862 3.292189 19 H 4.409251 5.108490 4.436560 2.653489 3.295491 20 C 2.543412 4.023881 3.000636 4.655194 1.399259 21 O 2.916984 4.391091 3.124105 5.783343 2.276160 22 C 3.318870 4.586062 4.457645 3.203538 1.407543 23 O 4.161316 5.350959 5.575586 3.311938 2.278499 16 17 18 19 20 16 C 0.000000 17 C 1.387135 0.000000 18 H 1.081687 2.199318 0.000000 19 H 2.213183 1.080270 2.667354 0.000000 20 C 1.484301 2.310497 2.208562 3.312949 0.000000 21 O 2.440015 3.484293 2.800744 4.453339 1.201287 22 C 2.316810 1.472852 3.308044 2.203940 2.283906 23 O 3.494404 2.437469 4.455513 2.806337 3.420000 21 22 23 21 O 0.000000 22 C 3.422277 0.000000 23 O 4.492409 1.202173 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380082 -0.496031 -0.769627 2 6 0 1.570496 -1.312583 0.031370 3 6 0 1.272505 1.395209 0.173165 4 6 0 2.230467 0.893196 -0.696429 5 1 0 2.923167 -0.946678 -1.596488 6 1 0 2.671660 1.532650 -1.459184 7 6 0 1.167769 -0.840235 1.410433 8 1 0 0.267165 -1.365099 1.743780 9 1 0 1.962503 -1.158814 2.098645 10 6 0 0.984760 0.704365 1.488767 11 1 0 -0.009273 0.971262 1.856305 12 1 0 1.684620 1.123335 2.223310 13 1 0 1.083855 2.466856 0.164838 14 1 0 1.545339 -2.384504 -0.145537 15 8 0 -2.051803 -0.098898 0.405816 16 6 0 -0.430107 0.723187 -1.049727 17 6 0 -0.383593 -0.661879 -1.109488 18 1 0 -0.192417 1.395410 -1.863157 19 1 0 -0.056249 -1.267295 -1.942135 20 6 0 -1.559601 1.083932 -0.156835 21 8 0 -2.024534 2.158200 0.113119 22 6 0 -1.428412 -1.195357 -0.218956 23 8 0 -1.761983 -2.325543 0.019014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959261 0.8509696 0.6567730 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4403781654 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.009259 -0.006814 -0.014785 Ang= -2.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678099703 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0091 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 -0.005262438 -0.009756203 0.002182893 2 6 0.004919811 0.009895403 -0.004869041 3 6 -0.002661385 0.010075301 0.000831346 4 6 0.005382991 -0.004774303 0.001370465 5 1 0.001387102 0.000862774 -0.000576704 6 1 -0.000011531 -0.000593300 0.001148302 7 6 -0.002251857 -0.001347965 0.000090363 8 1 0.000208944 -0.000284955 0.000198006 9 1 0.000250030 0.000689954 0.000122226 10 6 0.001255555 -0.002323296 -0.000032711 11 1 -0.000375119 0.000151095 -0.000076205 12 1 0.000605571 -0.000555745 -0.000290347 13 1 -0.002115391 0.000168081 -0.000580906 14 1 0.000023599 -0.000192271 -0.000008152 15 8 -0.001104776 0.000888993 0.000881285 16 6 -0.000248563 0.011218585 -0.001953020 17 6 0.000397719 -0.015340372 -0.002204071 18 1 0.000130088 -0.000107313 0.000562502 19 1 0.000178309 0.001094729 -0.000450547 20 6 -0.000772289 -0.003405085 0.001616426 21 8 0.000122547 -0.000259491 0.000378791 22 6 -0.000182825 0.003352940 0.001556843 23 8 0.000123910 0.000542444 0.000102258 ------------------------------------------------------------------- Cartesian Forces: Max 0.015340372 RMS 0.003540994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008259535 RMS 0.001374029 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03489 -0.00112 0.00027 0.00552 0.00744 Eigenvalues --- 0.00970 0.01097 0.01347 0.01996 0.02258 Eigenvalues --- 0.02302 0.02368 0.02523 0.03129 0.03148 Eigenvalues --- 0.03265 0.03635 0.04022 0.04060 0.04156 Eigenvalues --- 0.04255 0.04359 0.04652 0.04863 0.05796 Eigenvalues --- 0.06026 0.06441 0.06885 0.07112 0.07856 Eigenvalues --- 0.08894 0.09967 0.10353 0.11249 0.11301 Eigenvalues --- 0.13941 0.14292 0.16882 0.17938 0.19528 Eigenvalues --- 0.20620 0.21474 0.23747 0.24078 0.24805 Eigenvalues --- 0.24926 0.26100 0.27916 0.27981 0.28435 Eigenvalues --- 0.28824 0.29045 0.29300 0.29394 0.29517 Eigenvalues --- 0.29624 0.29662 0.29838 0.29915 0.30479 Eigenvalues --- 0.35012 0.75127 0.75980 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D67 D73 1 -0.60806 -0.60048 -0.12221 -0.12109 -0.11366 R19 D4 D30 D13 D71 1 0.11320 -0.11031 0.11020 0.10999 0.10255 RFO step: Lambda0=3.878202205D-06 Lambda=-2.29152302D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.04973725 RMS(Int)= 0.00100460 Iteration 2 RMS(Cart)= 0.00119554 RMS(Int)= 0.00044142 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00044142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64817 -0.00666 0.00000 0.00696 0.00719 2.65536 R2 2.64406 0.00291 0.00000 0.00249 0.00263 2.64669 R3 2.05427 0.00069 0.00000 -0.00038 -0.00038 2.05388 R4 2.85787 0.00033 0.00000 0.00558 0.00580 2.86368 R5 2.05359 0.00019 0.00000 0.00059 0.00059 2.05417 R6 4.44927 -0.00023 0.00000 -0.19230 -0.19243 4.25683 R7 2.62250 0.00608 0.00000 -0.00338 -0.00347 2.61903 R8 2.86022 0.00004 0.00000 -0.00437 -0.00411 2.85611 R9 2.05632 0.00036 0.00000 -0.00098 -0.00098 2.05534 R10 4.15996 0.00030 0.00000 0.18942 0.18910 4.34906 R11 2.05741 -0.00111 0.00000 0.00001 0.00001 2.05742 R12 2.06810 -0.00002 0.00000 -0.00168 -0.00168 2.06642 R13 2.07589 0.00001 0.00000 -0.00126 -0.00126 2.07463 R14 2.94301 -0.00069 0.00000 0.00134 0.00198 2.94499 R15 2.06527 0.00037 0.00000 0.00020 0.00020 2.06547 R16 2.07431 -0.00001 0.00000 0.00123 0.00123 2.07554 R17 2.64422 -0.00055 0.00000 0.01141 0.01121 2.65543 R18 2.65987 0.00061 0.00000 -0.01590 -0.01607 2.64380 R19 2.62130 0.00826 0.00000 0.00983 0.00928 2.63058 R20 2.04409 -0.00044 0.00000 -0.00248 -0.00248 2.04161 R21 2.80492 0.00094 0.00000 -0.01562 -0.01558 2.78934 R22 2.04141 -0.00028 0.00000 0.00137 0.00137 2.04278 R23 2.78329 0.00100 0.00000 0.01545 0.01556 2.79884 R24 2.27010 -0.00022 0.00000 0.00124 0.00124 2.27135 R25 2.27178 -0.00052 0.00000 0.00008 0.00008 2.27185 A1 2.07930 -0.00026 0.00000 -0.00762 -0.00686 2.07243 A2 2.07354 0.00176 0.00000 0.01559 0.01516 2.08871 A3 2.09997 -0.00129 0.00000 -0.00395 -0.00439 2.09558 A4 2.08642 0.00089 0.00000 -0.00864 -0.01011 2.07631 A5 2.08873 -0.00072 0.00000 -0.00312 -0.00347 2.08525 A6 1.61228 0.00283 0.00000 0.04076 0.04119 1.65348 A7 2.03797 -0.00052 0.00000 -0.00938 -0.00928 2.02869 A8 1.70573 -0.00123 0.00000 0.03345 0.03333 1.73906 A9 1.74621 -0.00068 0.00000 -0.02097 -0.02095 1.72527 A10 2.10689 -0.00358 0.00000 0.00218 0.00108 2.10797 A11 2.06137 0.00273 0.00000 0.01333 0.01273 2.07410 A12 1.64624 0.00116 0.00000 -0.01011 -0.01008 1.63616 A13 2.00777 0.00086 0.00000 0.01670 0.01591 2.02368 A14 1.76857 -0.00073 0.00000 -0.03900 -0.03896 1.72960 A15 1.73382 -0.00045 0.00000 -0.01733 -0.01710 1.71673 A16 2.05529 0.00074 0.00000 0.00360 0.00393 2.05923 A17 2.09807 -0.00060 0.00000 -0.00649 -0.00690 2.09117 A18 2.10164 -0.00026 0.00000 0.00979 0.00945 2.11109 A19 1.92528 0.00003 0.00000 0.00942 0.00916 1.93444 A20 1.86299 -0.00027 0.00000 -0.00758 -0.00766 1.85534 A21 1.96810 0.00074 0.00000 0.00148 0.00188 1.96997 A22 1.83946 0.00015 0.00000 -0.00059 -0.00048 1.83898 A23 1.94296 -0.00011 0.00000 0.00425 0.00416 1.94712 A24 1.91892 -0.00059 0.00000 -0.00782 -0.00807 1.91085 A25 1.96777 0.00085 0.00000 -0.00411 -0.00364 1.96413 A26 1.93239 -0.00061 0.00000 0.00216 0.00206 1.93445 A27 1.86109 0.00002 0.00000 -0.00036 -0.00061 1.86047 A28 1.94551 -0.00010 0.00000 0.00834 0.00823 1.95374 A29 1.91484 -0.00059 0.00000 -0.00765 -0.00783 1.90701 A30 1.83553 0.00040 0.00000 0.00138 0.00147 1.83700 A31 1.90099 0.00025 0.00000 0.00122 0.00073 1.90172 A32 1.87845 -0.00050 0.00000 -0.02425 -0.02514 1.85331 A33 1.62891 0.00047 0.00000 -0.04667 -0.04569 1.58322 A34 1.75197 -0.00022 0.00000 -0.00820 -0.00773 1.74424 A35 2.19046 0.00005 0.00000 0.02234 0.02075 2.21122 A36 1.86932 -0.00098 0.00000 0.00936 0.00866 1.87798 A37 2.05844 0.00112 0.00000 0.01788 0.01641 2.07485 A38 1.85763 -0.00064 0.00000 0.02663 0.02553 1.88316 A39 1.53789 0.00025 0.00000 0.04910 0.04963 1.58752 A40 1.76774 0.00091 0.00000 -0.02022 -0.01945 1.74830 A41 2.21801 0.00024 0.00000 -0.01463 -0.01593 2.20207 A42 1.88792 -0.00218 0.00000 -0.01245 -0.01264 1.87528 A43 2.06917 0.00187 0.00000 -0.00277 -0.00336 2.06581 A44 1.87981 0.00129 0.00000 0.00171 0.00155 1.88135 A45 2.12874 -0.00090 0.00000 -0.00929 -0.00921 2.11953 A46 2.27449 -0.00040 0.00000 0.00752 0.00760 2.28209 A47 1.87591 0.00165 0.00000 0.00591 0.00581 1.88172 A48 2.11950 -0.00105 0.00000 0.00475 0.00475 2.12426 A49 2.28768 -0.00060 0.00000 -0.01082 -0.01081 2.27687 D1 -0.60193 0.00000 0.00000 -0.03133 -0.03114 -0.63307 D2 2.94553 0.00111 0.00000 0.02923 0.02933 2.97486 D3 1.14811 0.00035 0.00000 0.02996 0.02985 1.17797 D4 2.80100 -0.00069 0.00000 -0.04769 -0.04759 2.75340 D5 0.06527 0.00043 0.00000 0.01287 0.01288 0.07815 D6 -1.73215 -0.00033 0.00000 0.01360 0.01340 -1.71875 D7 -0.00407 -0.00120 0.00000 0.02814 0.02816 0.02408 D8 -2.89394 -0.00066 0.00000 -0.00359 -0.00345 -2.89738 D9 2.87215 -0.00004 0.00000 0.04773 0.04766 2.91981 D10 -0.01772 0.00051 0.00000 0.01599 0.01606 -0.00166 D11 2.76204 0.00163 0.00000 0.03089 0.03084 2.79288 D12 -1.53129 0.00168 0.00000 0.03077 0.03062 -1.50066 D13 0.57766 0.00121 0.00000 0.01690 0.01670 0.59435 D14 -0.77390 0.00049 0.00000 -0.02652 -0.02638 -0.80027 D15 1.21596 0.00054 0.00000 -0.02664 -0.02660 1.18937 D16 -2.95828 0.00007 0.00000 -0.04051 -0.04052 -2.99880 D17 1.06586 -0.00113 0.00000 -0.03460 -0.03470 1.03116 D18 3.05572 -0.00108 0.00000 -0.03472 -0.03492 3.02080 D19 -1.11852 -0.00156 0.00000 -0.04859 -0.04884 -1.16736 D20 -0.96008 -0.00089 0.00000 -0.04080 -0.04226 -1.00233 D21 1.27854 -0.00067 0.00000 -0.03405 -0.03408 1.24446 D22 -2.93191 0.00135 0.00000 -0.02805 -0.02885 -2.96077 D23 1.13855 0.00037 0.00000 -0.03794 -0.03844 1.10011 D24 -2.90601 0.00059 0.00000 -0.03120 -0.03027 -2.93628 D25 -0.83328 0.00261 0.00000 -0.02520 -0.02504 -0.85832 D26 -3.06674 -0.00070 0.00000 -0.04378 -0.04460 -3.11134 D27 -0.82812 -0.00048 0.00000 -0.03704 -0.03643 -0.86455 D28 1.24461 0.00155 0.00000 -0.03104 -0.03120 1.21341 D29 0.60602 0.00053 0.00000 -0.00642 -0.00651 0.59951 D30 -2.78783 -0.00007 0.00000 0.02292 0.02300 -2.76483 D31 -3.04007 0.00085 0.00000 0.06889 0.06884 -2.97123 D32 -0.15074 0.00025 0.00000 0.09823 0.09835 -0.05239 D33 -1.24243 0.00154 0.00000 0.04589 0.04580 -1.19663 D34 1.64690 0.00094 0.00000 0.07523 0.07531 1.72221 D35 -0.56676 0.00042 0.00000 -0.00679 -0.00667 -0.57343 D36 -2.75980 0.00038 0.00000 -0.01643 -0.01643 -2.77624 D37 1.53567 0.00021 0.00000 -0.01892 -0.01885 1.51682 D38 3.06479 -0.00046 0.00000 -0.07917 -0.07925 2.98554 D39 0.87174 -0.00049 0.00000 -0.08880 -0.08901 0.78273 D40 -1.11597 -0.00067 0.00000 -0.09130 -0.09143 -1.20740 D41 1.21405 0.00016 0.00000 -0.04366 -0.04343 1.17062 D42 -0.97900 0.00013 0.00000 -0.05329 -0.05319 -1.03219 D43 -2.96671 -0.00005 0.00000 -0.05578 -0.05562 -3.02232 D44 1.09634 -0.00268 0.00000 -0.05407 -0.05339 1.04294 D45 -1.15458 -0.00278 0.00000 -0.04934 -0.04949 -1.20408 D46 3.04823 -0.00401 0.00000 -0.05507 -0.05494 2.99329 D47 -1.04201 0.00088 0.00000 -0.04497 -0.04424 -1.08624 D48 2.99026 0.00078 0.00000 -0.04025 -0.04033 2.94992 D49 0.90989 -0.00045 0.00000 -0.04598 -0.04578 0.86411 D50 -3.10252 0.00032 0.00000 -0.04580 -0.04544 3.13523 D51 0.92974 0.00023 0.00000 -0.04107 -0.04153 0.88821 D52 -1.15063 -0.00100 0.00000 -0.04680 -0.04698 -1.19761 D53 -0.01656 0.00064 0.00000 0.00066 0.00052 -0.01603 D54 2.16938 0.00041 0.00000 0.00695 0.00696 2.17634 D55 -2.08789 0.00047 0.00000 0.00888 0.00879 -2.07909 D56 -2.19130 0.00013 0.00000 -0.01628 -0.01644 -2.20773 D57 -0.00536 -0.00010 0.00000 -0.00999 -0.01000 -0.01536 D58 2.02056 -0.00004 0.00000 -0.00805 -0.00817 2.01239 D59 2.06014 0.00037 0.00000 -0.01328 -0.01335 2.04679 D60 -2.03710 0.00014 0.00000 -0.00699 -0.00691 -2.04402 D61 -0.01118 0.00020 0.00000 -0.00506 -0.00508 -0.01627 D62 -0.14308 0.00016 0.00000 0.03687 0.03706 -0.10602 D63 3.01527 0.00040 0.00000 0.04003 0.04027 3.05554 D64 0.11584 -0.00014 0.00000 -0.00669 -0.00669 0.10915 D65 -3.03818 -0.00032 0.00000 -0.01918 -0.01931 -3.05750 D66 -0.06121 -0.00058 0.00000 0.05055 0.05040 -0.01082 D67 -1.81294 -0.00049 0.00000 -0.03014 -0.02948 -1.84241 D68 1.82638 -0.00074 0.00000 0.03422 0.03408 1.86046 D69 1.81588 -0.00034 0.00000 -0.02053 -0.02131 1.79457 D70 0.06416 -0.00025 0.00000 -0.10122 -0.10119 -0.03703 D71 -2.57971 -0.00050 0.00000 -0.03686 -0.03763 -2.61734 D72 -1.93208 0.00030 0.00000 0.06601 0.06605 -1.86603 D73 2.59938 0.00039 0.00000 -0.01468 -0.01383 2.58555 D74 -0.04448 0.00014 0.00000 0.04968 0.04973 0.00524 D75 -1.84302 0.00075 0.00000 -0.02780 -0.02706 -1.87008 D76 1.27993 0.00048 0.00000 -0.03155 -0.03091 1.24902 D77 0.11592 -0.00020 0.00000 -0.05467 -0.05498 0.06095 D78 -3.04431 -0.00048 0.00000 -0.05842 -0.05883 -3.10314 D79 2.70463 0.00002 0.00000 0.02632 0.02640 2.73104 D80 -0.45560 -0.00025 0.00000 0.02257 0.02255 -0.43304 D81 1.90748 -0.00101 0.00000 -0.01237 -0.01293 1.89455 D82 -1.22005 -0.00081 0.00000 0.00159 0.00101 -1.21904 D83 -0.04138 0.00006 0.00000 -0.02883 -0.02860 -0.06998 D84 3.11428 0.00026 0.00000 -0.01487 -0.01466 3.09962 D85 -2.73446 0.00024 0.00000 0.03276 0.03303 -2.70142 D86 0.42120 0.00044 0.00000 0.04672 0.04698 0.46818 Item Value Threshold Converged? Maximum Force 0.008260 0.000450 NO RMS Force 0.001374 0.000300 NO Maximum Displacement 0.177240 0.001800 NO RMS Displacement 0.049696 0.001200 NO Predicted change in Energy=-1.182091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.444909 -0.744720 -0.561448 2 6 0 1.458206 -1.420390 0.176348 3 6 0 1.545292 1.303161 0.275780 4 6 0 2.476887 0.654858 -0.519609 5 1 0 3.010952 -1.279930 -1.319356 6 1 0 3.071429 1.204737 -1.247286 7 6 0 1.041338 -0.866373 1.523826 8 1 0 0.062445 -1.254845 1.818116 9 1 0 1.748866 -1.274787 2.257220 10 6 0 1.079028 0.690705 1.576469 11 1 0 0.118140 1.112376 1.882312 12 1 0 1.793200 1.010020 2.347389 13 1 0 1.449978 2.383780 0.197442 14 1 0 1.321134 -2.489159 0.032957 15 8 0 -1.973925 0.025406 0.321033 16 6 0 -0.231675 0.712601 -1.062193 17 6 0 -0.256054 -0.679072 -1.083038 18 1 0 0.125313 1.363830 -1.846839 19 1 0 0.051140 -1.310285 -1.905078 20 6 0 -1.351149 1.165940 -0.213662 21 8 0 -1.731571 2.273321 0.057739 22 6 0 -1.400341 -1.115647 -0.250200 23 8 0 -1.820684 -2.217847 -0.018285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405153 0.000000 3 C 2.388320 2.726757 0.000000 4 C 1.400568 2.414275 1.385933 0.000000 5 H 1.086867 2.160528 3.371198 2.160607 0.000000 6 H 2.159464 3.394189 2.158358 1.088742 2.486448 7 C 2.516581 1.515392 2.553129 2.924137 3.483403 8 H 3.405685 2.161240 3.334821 3.865418 4.305584 9 H 2.951328 2.106113 3.257816 3.458949 3.792728 10 C 2.914921 2.561414 1.511389 2.519691 4.000192 11 H 3.851574 3.334816 2.157338 3.397387 4.933778 12 H 3.459071 3.276055 2.106883 2.968712 4.491304 13 H 3.369468 3.804238 1.087640 2.134919 4.261466 14 H 2.158531 1.087022 3.806692 3.394987 2.479208 15 O 4.571428 3.727034 3.744275 4.573032 5.407752 16 C 3.088467 2.989872 2.301422 2.762977 3.814570 17 C 2.751648 2.252619 3.003411 3.092861 3.330196 18 H 3.388028 3.690768 2.554511 2.791788 3.949003 19 H 2.802737 2.514814 3.717355 3.415488 3.017364 20 C 4.263992 3.838449 2.940706 3.874103 5.121794 21 O 5.189889 4.881829 3.424410 4.545754 6.083873 22 C 3.875617 2.906218 3.847602 4.270851 4.541981 23 O 4.545373 3.380080 4.879935 5.193542 5.090892 6 7 8 9 10 6 H 0.000000 7 C 4.011213 0.000000 8 H 4.949769 1.093503 0.000000 9 H 4.492079 1.097846 1.742764 0.000000 10 C 3.493921 1.558424 2.208393 2.185238 0.000000 11 H 4.304048 2.212748 2.368746 2.915197 1.093001 12 H 3.820140 2.182752 2.899182 2.287016 1.098326 13 H 2.471130 3.534088 4.217988 4.209173 2.214910 14 H 4.283390 2.221354 2.508909 2.570020 3.542962 15 O 5.413506 3.366569 2.833213 4.393005 3.367383 16 C 3.344690 3.286520 3.500504 4.346350 2.946347 17 C 3.827252 2.917884 2.974836 3.941054 3.275929 18 H 3.010709 4.144188 4.504809 5.142132 3.616864 19 H 3.984993 3.596517 3.723624 4.495360 4.145080 20 C 4.541924 3.587918 3.462162 4.655374 3.055516 21 O 5.090557 4.438031 4.331902 5.435093 3.565205 22 C 5.135669 3.028383 2.537134 4.028646 3.570281 23 O 6.095678 3.520761 2.801056 4.336932 4.405820 11 12 13 14 15 11 H 0.000000 12 H 1.741436 0.000000 13 H 2.495806 2.574352 0.000000 14 H 4.223549 4.221812 4.877417 0.000000 15 O 2.827690 4.389398 4.159365 4.154930 0.000000 16 C 2.992039 3.976660 2.684674 3.723150 2.328302 17 C 3.484625 4.338238 3.732458 2.647525 2.327829 18 H 3.737626 4.527535 2.640855 4.450747 3.301189 19 H 4.496454 5.148016 4.474758 2.599733 3.292496 20 C 2.560232 4.058352 3.081956 4.534498 1.405193 21 O 2.845750 4.388899 3.186530 5.656929 2.276221 22 C 3.437657 4.632995 4.535493 3.061559 1.399038 23 O 4.296707 5.392189 5.649667 3.153928 2.273940 16 17 18 19 20 16 C 0.000000 17 C 1.392043 0.000000 18 H 1.080375 2.214110 0.000000 19 H 2.209640 1.080994 2.675778 0.000000 20 C 1.476057 2.314977 2.210513 3.310437 0.000000 21 O 2.437167 3.492155 2.811158 4.457908 1.201945 22 C 2.316809 1.481084 3.320344 2.209819 2.282410 23 O 3.493168 2.439179 4.467541 2.808448 3.421790 21 22 23 21 O 0.000000 22 C 3.419012 0.000000 23 O 4.492695 1.202213 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325150 -0.680312 -0.725952 2 6 0 1.397864 -1.367356 0.075652 3 6 0 1.422881 1.358750 0.129741 4 6 0 2.324742 0.720123 -0.706686 5 1 0 2.861410 -1.214022 -1.506246 6 1 0 2.864263 1.272221 -1.474453 7 6 0 1.042701 -0.801757 1.435935 8 1 0 0.091532 -1.208700 1.790085 9 1 0 1.799666 -1.181247 2.134689 10 6 0 1.044695 0.756425 1.463337 11 1 0 0.092083 1.159904 1.816024 12 1 0 1.792356 1.105126 2.188411 13 1 0 1.296653 2.435377 0.040853 14 1 0 1.279558 -2.441272 -0.044031 15 8 0 -2.055715 -0.001825 0.390128 16 6 0 -0.410317 0.704362 -1.098144 17 6 0 -0.401358 -0.687652 -1.096993 18 1 0 -0.113577 1.351171 -1.911035 19 1 0 -0.124646 -1.324545 -1.925453 20 6 0 -1.491942 1.144475 -0.195298 21 8 0 -1.884039 2.246691 0.080476 22 6 0 -1.486590 -1.137928 -0.195255 23 8 0 -1.866027 -2.245965 0.076037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1953885 0.8567883 0.6598234 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0864293092 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999400 0.018524 0.002932 0.029103 Ang= 3.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678875154 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0092 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 -0.004234010 -0.006393669 0.004311990 2 6 0.004633185 0.007059951 -0.005163524 3 6 -0.004595309 0.007919664 -0.001022465 4 6 0.004414965 -0.005701236 0.000921077 5 1 0.000092941 0.000079426 -0.000836907 6 1 -0.001253513 0.000119582 0.000606665 7 6 -0.000251261 -0.000730509 0.000498922 8 1 -0.000117675 -0.000239228 -0.000102360 9 1 0.000112521 0.000458904 0.000260105 10 6 0.001715730 -0.002032489 -0.000186509 11 1 -0.000616280 -0.000063869 -0.000390915 12 1 0.000153794 -0.000070080 -0.000198679 13 1 -0.000514802 0.000309654 0.000634342 14 1 0.000131444 -0.000154851 0.000063075 15 8 -0.000055945 0.000485719 0.000945016 16 6 0.000799796 0.007624838 0.000035206 17 6 0.000986721 -0.008901776 -0.002018741 18 1 0.000010431 -0.000533051 -0.000109262 19 1 -0.000030399 0.000587943 -0.000083818 20 6 -0.000823527 -0.002081570 0.001220491 21 8 -0.000166089 -0.000215394 -0.000114808 22 6 -0.000291669 0.001964924 0.001138668 23 8 -0.000101050 0.000507118 -0.000407567 ------------------------------------------------------------------- Cartesian Forces: Max 0.008901776 RMS 0.002644720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006944438 RMS 0.001015302 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03523 -0.00071 0.00277 0.00571 0.00653 Eigenvalues --- 0.00976 0.01091 0.01464 0.01971 0.02169 Eigenvalues --- 0.02325 0.02358 0.02511 0.03134 0.03186 Eigenvalues --- 0.03252 0.03620 0.04005 0.04062 0.04163 Eigenvalues --- 0.04278 0.04368 0.04644 0.04922 0.05933 Eigenvalues --- 0.06096 0.06394 0.06884 0.07123 0.07893 Eigenvalues --- 0.09427 0.10002 0.10371 0.11269 0.11338 Eigenvalues --- 0.14180 0.14355 0.17034 0.17950 0.19567 Eigenvalues --- 0.20632 0.21501 0.23855 0.24117 0.24843 Eigenvalues --- 0.24937 0.26491 0.27949 0.28064 0.28438 Eigenvalues --- 0.28889 0.29060 0.29305 0.29482 0.29556 Eigenvalues --- 0.29635 0.29673 0.29884 0.30075 0.30975 Eigenvalues --- 0.35265 0.75130 0.75983 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D73 R19 1 0.62882 0.58577 0.12344 0.11292 -0.11023 D71 D67 D30 D4 D13 1 -0.10956 0.10940 -0.10826 0.10698 -0.10289 RFO step: Lambda0=2.766507062D-05 Lambda=-1.36526870D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08211798 RMS(Int)= 0.00274613 Iteration 2 RMS(Cart)= 0.00360528 RMS(Int)= 0.00071588 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00071587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65536 -0.00694 0.00000 -0.05930 -0.05897 2.59638 R2 2.64669 0.00145 0.00000 0.00017 0.00087 2.64756 R3 2.05388 0.00059 0.00000 0.00268 0.00268 2.05656 R4 2.86368 0.00036 0.00000 0.00116 0.00083 2.86450 R5 2.05417 0.00013 0.00000 0.00334 0.00334 2.05751 R6 4.25683 -0.00004 0.00000 0.05648 0.05670 4.31354 R7 2.61903 0.00443 0.00000 0.03497 0.03534 2.65437 R8 2.85611 -0.00039 0.00000 0.00032 0.00013 2.85624 R9 2.05534 0.00031 0.00000 -0.00135 -0.00135 2.05399 R10 4.34906 -0.00106 0.00000 -0.03027 -0.03050 4.31856 R11 2.05742 -0.00103 0.00000 -0.00412 -0.00412 2.05331 R12 2.06642 0.00016 0.00000 0.00012 0.00012 2.06654 R13 2.07463 0.00007 0.00000 0.00044 0.00044 2.07507 R14 2.94499 -0.00041 0.00000 -0.00770 -0.00841 2.93659 R15 2.06547 0.00041 0.00000 0.00198 0.00198 2.06745 R16 2.07554 -0.00006 0.00000 -0.00005 -0.00005 2.07548 R17 2.65543 -0.00050 0.00000 -0.00786 -0.00773 2.64770 R18 2.64380 0.00028 0.00000 0.00072 0.00090 2.64470 R19 2.63058 0.00488 0.00000 0.01692 0.01671 2.64729 R20 2.04161 -0.00024 0.00000 -0.00109 -0.00109 2.04052 R21 2.78934 0.00085 0.00000 0.00725 0.00717 2.79651 R22 2.04278 -0.00029 0.00000 -0.00070 -0.00070 2.04209 R23 2.79884 0.00061 0.00000 0.00048 0.00043 2.79928 R24 2.27135 -0.00017 0.00000 0.00105 0.00105 2.27240 R25 2.27185 -0.00051 0.00000 -0.00101 -0.00101 2.27085 A1 2.07243 0.00021 0.00000 -0.00266 -0.00392 2.06851 A2 2.08871 0.00026 0.00000 -0.02500 -0.02559 2.06311 A3 2.09558 -0.00046 0.00000 0.01160 0.01076 2.10634 A4 2.07631 0.00057 0.00000 0.02714 0.02712 2.10343 A5 2.08525 -0.00055 0.00000 -0.00066 -0.00051 2.08474 A6 1.65348 0.00152 0.00000 0.00553 0.00498 1.65845 A7 2.02869 -0.00030 0.00000 -0.02196 -0.02197 2.00672 A8 1.73906 -0.00066 0.00000 -0.02855 -0.02889 1.71017 A9 1.72527 -0.00025 0.00000 0.01363 0.01419 1.73946 A10 2.10797 -0.00299 0.00000 -0.03504 -0.03504 2.07293 A11 2.07410 0.00234 0.00000 0.01927 0.01887 2.09297 A12 1.63616 0.00024 0.00000 0.02784 0.02704 1.66320 A13 2.02368 0.00056 0.00000 0.00342 0.00338 2.02706 A14 1.72960 0.00007 0.00000 -0.01125 -0.01176 1.71784 A15 1.71673 -0.00010 0.00000 0.01287 0.01373 1.73045 A16 2.05923 0.00069 0.00000 0.01050 0.00990 2.06912 A17 2.09117 0.00041 0.00000 0.04482 0.04403 2.13520 A18 2.11109 -0.00124 0.00000 -0.06503 -0.06483 2.04626 A19 1.93444 -0.00005 0.00000 -0.00349 -0.00272 1.93172 A20 1.85534 -0.00010 0.00000 0.00559 0.00610 1.86143 A21 1.96997 0.00044 0.00000 -0.00056 -0.00257 1.96740 A22 1.83898 0.00013 0.00000 -0.00269 -0.00300 1.83598 A23 1.94712 -0.00021 0.00000 0.00191 0.00214 1.94926 A24 1.91085 -0.00023 0.00000 -0.00068 0.00027 1.91113 A25 1.96413 0.00056 0.00000 0.00677 0.00475 1.96888 A26 1.93445 -0.00065 0.00000 -0.00834 -0.00771 1.92673 A27 1.86047 0.00014 0.00000 -0.00404 -0.00338 1.85710 A28 1.95374 0.00001 0.00000 -0.00302 -0.00261 1.95113 A29 1.90701 -0.00039 0.00000 -0.00117 -0.00037 1.90664 A30 1.83700 0.00030 0.00000 0.01006 0.00974 1.84674 A31 1.90172 0.00017 0.00000 0.00205 0.00146 1.90318 A32 1.85331 -0.00025 0.00000 0.01813 0.01568 1.86899 A33 1.58322 0.00056 0.00000 -0.01021 -0.00931 1.57391 A34 1.74424 -0.00022 0.00000 0.05436 0.05544 1.79968 A35 2.21122 -0.00038 0.00000 -0.03213 -0.03185 2.17937 A36 1.87798 -0.00051 0.00000 -0.00883 -0.00986 1.86812 A37 2.07485 0.00087 0.00000 0.01275 0.01172 2.08657 A38 1.88316 -0.00033 0.00000 -0.02172 -0.02377 1.85938 A39 1.58752 0.00006 0.00000 0.02387 0.02441 1.61193 A40 1.74830 0.00068 0.00000 0.01673 0.01773 1.76603 A41 2.20207 0.00029 0.00000 -0.01356 -0.01332 2.18875 A42 1.87528 -0.00145 0.00000 0.00044 0.00065 1.87593 A43 2.06581 0.00105 0.00000 0.00299 0.00257 2.06839 A44 1.88135 0.00065 0.00000 0.00960 0.00889 1.89025 A45 2.11953 -0.00048 0.00000 -0.00405 -0.00377 2.11576 A46 2.28209 -0.00017 0.00000 -0.00585 -0.00554 2.27655 A47 1.88172 0.00112 0.00000 0.00296 0.00228 1.88400 A48 2.12426 -0.00060 0.00000 -0.00370 -0.00338 2.12088 A49 2.27687 -0.00052 0.00000 0.00086 0.00120 2.27807 D1 -0.63307 -0.00023 0.00000 0.00645 0.00679 -0.62628 D2 2.97486 0.00053 0.00000 0.00157 0.00138 2.97624 D3 1.17797 0.00003 0.00000 -0.01753 -0.01810 1.15987 D4 2.75340 -0.00020 0.00000 0.07774 0.07797 2.83137 D5 0.07815 0.00055 0.00000 0.07285 0.07256 0.15071 D6 -1.71875 0.00006 0.00000 0.05376 0.05308 -1.66567 D7 0.02408 -0.00071 0.00000 0.02865 0.02878 0.05287 D8 -2.89738 0.00011 0.00000 0.08563 0.08786 -2.80952 D9 2.91981 -0.00063 0.00000 -0.04819 -0.04950 2.87031 D10 -0.00166 0.00019 0.00000 0.00879 0.00957 0.00792 D11 2.79288 0.00104 0.00000 -0.08054 -0.08114 2.71174 D12 -1.50066 0.00111 0.00000 -0.08236 -0.08268 -1.58334 D13 0.59435 0.00102 0.00000 -0.07986 -0.07984 0.51451 D14 -0.80027 0.00023 0.00000 -0.07076 -0.07106 -0.87134 D15 1.18937 0.00030 0.00000 -0.07259 -0.07260 1.11677 D16 -2.99880 0.00021 0.00000 -0.07009 -0.06976 -3.06856 D17 1.03116 -0.00052 0.00000 -0.07760 -0.07660 0.95456 D18 3.02080 -0.00045 0.00000 -0.07943 -0.07814 2.94266 D19 -1.16736 -0.00054 0.00000 -0.07693 -0.07531 -1.24267 D20 -1.00233 -0.00074 0.00000 -0.10003 -0.09972 -1.10205 D21 1.24446 -0.00049 0.00000 -0.11067 -0.11068 1.13378 D22 -2.96077 0.00067 0.00000 -0.10051 -0.09989 -3.06066 D23 1.10011 0.00009 0.00000 -0.07624 -0.07621 1.02390 D24 -2.93628 0.00034 0.00000 -0.08687 -0.08717 -3.02345 D25 -0.85832 0.00151 0.00000 -0.07671 -0.07638 -0.93470 D26 -3.11134 -0.00047 0.00000 -0.10321 -0.10319 3.06865 D27 -0.86455 -0.00023 0.00000 -0.11385 -0.11415 -0.97870 D28 1.21341 0.00094 0.00000 -0.10368 -0.10336 1.11005 D29 0.59951 0.00033 0.00000 -0.00400 -0.00437 0.59514 D30 -2.76483 -0.00029 0.00000 -0.04703 -0.04661 -2.81144 D31 -2.97123 0.00025 0.00000 -0.03538 -0.03558 -3.00681 D32 -0.05239 -0.00036 0.00000 -0.07841 -0.07782 -0.13021 D33 -1.19663 0.00070 0.00000 -0.00099 0.00044 -1.19619 D34 1.72221 0.00009 0.00000 -0.04402 -0.04179 1.68042 D35 -0.57343 0.00053 0.00000 -0.06864 -0.06854 -0.64197 D36 -2.77624 0.00059 0.00000 -0.06326 -0.06263 -2.83886 D37 1.51682 0.00047 0.00000 -0.06876 -0.06844 1.44838 D38 2.98554 0.00015 0.00000 -0.04219 -0.04259 2.94295 D39 0.78273 0.00021 0.00000 -0.03681 -0.03668 0.74605 D40 -1.20740 0.00009 0.00000 -0.04231 -0.04249 -1.24989 D41 1.17062 0.00006 0.00000 -0.05186 -0.05293 1.11769 D42 -1.03219 0.00012 0.00000 -0.04648 -0.04702 -1.07921 D43 -3.02232 0.00000 0.00000 -0.05199 -0.05283 -3.07515 D44 1.04294 -0.00226 0.00000 -0.11901 -0.11954 0.92340 D45 -1.20408 -0.00200 0.00000 -0.08522 -0.08563 -1.28971 D46 2.99329 -0.00298 0.00000 -0.10228 -0.10248 2.89081 D47 -1.08624 0.00074 0.00000 -0.08738 -0.08747 -1.17372 D48 2.94992 0.00100 0.00000 -0.05359 -0.05357 2.89636 D49 0.86411 0.00003 0.00000 -0.07065 -0.07041 0.79369 D50 3.13523 0.00016 0.00000 -0.09146 -0.09151 3.04372 D51 0.88821 0.00042 0.00000 -0.05767 -0.05760 0.83061 D52 -1.19761 -0.00056 0.00000 -0.07474 -0.07445 -1.27206 D53 -0.01603 0.00052 0.00000 0.11874 0.11885 0.10282 D54 2.17634 0.00011 0.00000 0.11051 0.11018 2.28652 D55 -2.07909 0.00025 0.00000 0.12035 0.12037 -1.95872 D56 -2.20773 0.00041 0.00000 0.12234 0.12281 -2.08492 D57 -0.01536 0.00000 0.00000 0.11410 0.11414 0.09878 D58 2.01239 0.00014 0.00000 0.12395 0.12433 2.13672 D59 2.04679 0.00052 0.00000 0.12494 0.12506 2.17186 D60 -2.04402 0.00011 0.00000 0.11670 0.11639 -1.92763 D61 -0.01627 0.00025 0.00000 0.12655 0.12658 0.11031 D62 -0.10602 -0.00014 0.00000 0.06612 0.06684 -0.03917 D63 3.05554 -0.00009 0.00000 0.08027 0.08100 3.13654 D64 0.10915 0.00020 0.00000 -0.03750 -0.03783 0.07132 D65 -3.05750 0.00018 0.00000 -0.03276 -0.03355 -3.09105 D66 -0.01082 -0.00053 0.00000 0.10238 0.10211 0.09130 D67 -1.84241 -0.00049 0.00000 0.09571 0.09611 -1.74630 D68 1.86046 -0.00053 0.00000 0.11224 0.11228 1.97274 D69 1.79457 -0.00017 0.00000 0.08858 0.08742 1.88199 D70 -0.03703 -0.00013 0.00000 0.08191 0.08142 0.04439 D71 -2.61734 -0.00017 0.00000 0.09844 0.09759 -2.51975 D72 -1.86603 0.00003 0.00000 0.03740 0.03703 -1.82900 D73 2.58555 0.00007 0.00000 0.03073 0.03103 2.61658 D74 0.00524 0.00003 0.00000 0.04726 0.04720 0.05244 D75 -1.87008 0.00057 0.00000 -0.10992 -0.10818 -1.97826 D76 1.24902 0.00051 0.00000 -0.12580 -0.12403 1.12500 D77 0.06095 0.00005 0.00000 -0.07080 -0.07116 -0.01021 D78 -3.10314 -0.00001 0.00000 -0.08667 -0.08701 3.09304 D79 2.73104 -0.00016 0.00000 -0.13227 -0.13308 2.59796 D80 -0.43304 -0.00022 0.00000 -0.14815 -0.14893 -0.58198 D81 1.89455 -0.00064 0.00000 -0.02425 -0.02606 1.86849 D82 -1.21904 -0.00061 0.00000 -0.02946 -0.03077 -1.24980 D83 -0.06998 -0.00010 0.00000 -0.00750 -0.00752 -0.07750 D84 3.09962 -0.00007 0.00000 -0.01271 -0.01222 3.08740 D85 -2.70142 0.00007 0.00000 0.01366 0.01327 -2.68816 D86 0.46818 0.00010 0.00000 0.00845 0.00856 0.47674 Item Value Threshold Converged? Maximum Force 0.006944 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.392998 0.001800 NO RMS Displacement 0.082194 0.001200 NO Predicted change in Energy=-1.069355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.461464 -0.785354 -0.517505 2 6 0 1.475882 -1.401481 0.215121 3 6 0 1.575211 1.325811 0.240514 4 6 0 2.502630 0.614907 -0.538913 5 1 0 2.976780 -1.367812 -1.278789 6 1 0 3.035199 1.169040 -1.306980 7 6 0 1.004994 -0.805107 1.526738 8 1 0 -0.014969 -1.127763 1.753574 9 1 0 1.628656 -1.246903 2.315179 10 6 0 1.139554 0.742556 1.565097 11 1 0 0.217903 1.221984 1.908100 12 1 0 1.911276 1.020796 2.295361 13 1 0 1.502847 2.406198 0.145983 14 1 0 1.331707 -2.476556 0.120862 15 8 0 -2.035974 -0.079238 0.261516 16 6 0 -0.246734 0.729423 -1.003412 17 6 0 -0.239185 -0.668070 -1.100565 18 1 0 0.063222 1.404399 -1.787180 19 1 0 0.111903 -1.234640 -1.951145 20 6 0 -1.383996 1.097217 -0.130874 21 8 0 -1.746753 2.172920 0.265704 22 6 0 -1.412747 -1.172646 -0.350601 23 8 0 -1.826013 -2.292000 -0.208148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373946 0.000000 3 C 2.411856 2.729218 0.000000 4 C 1.401030 2.385079 1.404633 0.000000 5 H 1.088283 2.117923 3.395332 2.168735 0.000000 6 H 2.184513 3.369843 2.133279 1.086564 2.537681 7 C 2.510105 1.515829 2.553494 2.919978 3.474991 8 H 3.377538 2.159721 3.292119 3.825009 4.266545 9 H 2.988427 2.111274 3.305442 3.517955 3.840399 10 C 2.901583 2.555865 1.511457 2.510204 3.989579 11 H 3.866074 3.366193 2.152652 3.402409 4.947192 12 H 3.387787 3.222483 2.104370 2.923620 4.428916 13 H 3.397818 3.808402 1.086927 2.162722 4.294834 14 H 2.131673 1.088787 3.812034 3.370981 2.427880 15 O 4.618703 3.752814 3.874953 4.660627 5.400061 16 C 3.140858 2.998830 2.285281 2.790676 3.855550 17 C 2.765360 2.282625 3.010994 3.078804 3.296032 18 H 3.486927 3.725290 2.530579 2.851698 4.053694 19 H 2.788839 2.565343 3.674309 3.336286 2.945729 20 C 4.298967 3.813411 2.991168 3.937636 5.139108 21 O 5.203258 4.812929 3.428363 4.596963 6.101967 22 C 3.897097 2.952386 3.939492 4.308246 4.490832 23 O 4.555013 3.445967 4.985797 5.224621 5.006717 6 7 8 9 10 6 H 0.000000 7 C 4.006114 0.000000 8 H 4.893446 1.093565 0.000000 9 H 4.575498 1.098078 1.741005 0.000000 10 C 3.467591 1.553975 2.206023 2.181694 0.000000 11 H 4.275126 2.207725 2.366309 2.872514 1.094049 12 H 3.776512 2.178543 2.936028 2.285328 1.098299 13 H 2.447399 3.530839 4.168572 4.250457 2.216658 14 H 4.269776 2.208387 2.509687 2.532835 3.533471 15 O 5.452997 3.372708 2.722150 4.360101 3.529680 16 C 3.325131 3.212984 3.332240 4.293715 2.918767 17 C 3.760209 2.910238 2.899603 3.935884 3.316103 18 H 3.019708 4.092787 4.353722 5.129262 3.582497 19 H 3.839048 3.616322 3.708431 4.527937 4.162851 20 C 4.573583 3.474736 3.221166 4.533667 3.061111 21 O 5.133047 4.246289 4.013395 5.223880 3.473490 22 C 5.116872 3.083012 2.526529 4.045001 3.721846 23 O 6.067752 3.638033 2.912676 4.403879 4.598642 11 12 13 14 15 11 H 0.000000 12 H 1.748703 0.000000 13 H 2.481633 2.589591 0.000000 14 H 4.256052 4.158824 4.885817 0.000000 15 O 3.079672 4.574646 4.325967 4.136205 0.000000 16 C 2.989214 3.952696 2.682110 3.746167 2.335670 17 C 3.582359 4.359939 3.746956 2.688904 2.330330 18 H 3.703011 4.497733 2.610218 4.506827 3.287089 19 H 4.576026 5.133961 4.425875 2.706195 3.293053 20 C 2.595970 4.092832 3.181814 4.495583 1.401104 21 O 2.731596 4.339133 3.260161 5.578129 2.270658 22 C 3.673554 4.781363 4.642780 3.074815 1.399514 23 O 4.583031 5.586547 5.768863 3.180174 2.271779 16 17 18 19 20 16 C 0.000000 17 C 1.400887 0.000000 18 H 1.079795 2.204092 0.000000 19 H 2.210059 1.080625 2.644576 0.000000 20 C 1.479851 2.316707 2.220844 3.314914 0.000000 21 O 2.438114 3.494379 2.842704 4.469954 1.202500 22 C 2.324568 1.481314 3.299001 2.211367 2.280654 23 O 3.500795 2.439586 4.441387 2.812751 3.418792 21 22 23 21 O 0.000000 22 C 3.418217 0.000000 23 O 4.490694 1.201679 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.287880 -0.923115 -0.611474 2 6 0 1.325287 -1.402590 0.243655 3 6 0 1.546026 1.301875 -0.049224 4 6 0 2.389195 0.462086 -0.795425 5 1 0 2.727021 -1.612378 -1.330107 6 1 0 2.895143 0.899196 -1.651913 7 6 0 0.966446 -0.640403 1.503830 8 1 0 -0.050031 -0.883279 1.825809 9 1 0 1.619468 -1.022747 2.299538 10 6 0 1.171205 0.892988 1.356772 11 1 0 0.295526 1.454079 1.696340 12 1 0 1.999797 1.211199 2.003638 13 1 0 1.515370 2.367254 -0.262383 14 1 0 1.128155 -2.472704 0.281745 15 8 0 -2.114685 0.094036 0.345214 16 6 0 -0.376637 0.664215 -1.107178 17 6 0 -0.436889 -0.733948 -1.043989 18 1 0 -0.088315 1.230864 -1.979953 19 1 0 -0.166520 -1.409022 -1.843317 20 6 0 -1.438129 1.184577 -0.216999 21 8 0 -1.726915 2.314900 0.074510 22 6 0 -1.580863 -1.091188 -0.173360 23 8 0 -2.032994 -2.165115 0.120395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2037359 0.8435397 0.6499157 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.2522054334 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998876 0.037111 -0.000978 0.029478 Ang= 5.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677221871 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0092 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 0.007140085 0.005300773 -0.013774416 2 6 -0.013579191 -0.009080648 0.012745076 3 6 0.004368690 -0.008954049 -0.004316571 4 6 -0.008832670 0.013176673 0.006456986 5 1 0.003269713 0.002485681 0.000291351 6 1 0.004119834 -0.004150343 -0.001210604 7 6 0.000495590 -0.000670358 -0.000017713 8 1 0.000199581 -0.000226646 0.000188748 9 1 0.000079243 0.000479942 0.000054745 10 6 0.000007926 0.001609394 0.001978360 11 1 0.000251296 -0.000300034 0.000405448 12 1 -0.000317816 0.000237283 0.000425553 13 1 0.000094251 -0.000084724 -0.001163055 14 1 -0.000786180 0.000730634 -0.001335077 15 8 0.001955810 0.000462693 0.002118660 16 6 0.002324733 -0.003666027 -0.002713113 17 6 -0.001789923 -0.000216267 -0.002839859 18 1 0.000408405 0.001863513 0.001079665 19 1 0.000685655 -0.000603361 0.000684170 20 6 -0.000618361 0.000551132 0.002839959 21 8 -0.000832564 0.000024949 -0.001902616 22 6 0.001755875 0.001238276 0.000530253 23 8 -0.000399982 -0.000208487 -0.000525950 ------------------------------------------------------------------- Cartesian Forces: Max 0.013774416 RMS 0.004247884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015684347 RMS 0.001813039 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03513 -0.00478 0.00304 0.00568 0.00848 Eigenvalues --- 0.01019 0.01103 0.01536 0.01974 0.02295 Eigenvalues --- 0.02342 0.02392 0.02537 0.03149 0.03213 Eigenvalues --- 0.03338 0.03647 0.04015 0.04069 0.04188 Eigenvalues --- 0.04318 0.04374 0.04696 0.04957 0.06105 Eigenvalues --- 0.06152 0.06392 0.06882 0.07126 0.07897 Eigenvalues --- 0.09462 0.10014 0.10385 0.11236 0.11368 Eigenvalues --- 0.14247 0.14462 0.17079 0.17986 0.19572 Eigenvalues --- 0.20676 0.21525 0.23872 0.24112 0.24857 Eigenvalues --- 0.24965 0.26562 0.27953 0.28085 0.28437 Eigenvalues --- 0.28910 0.29062 0.29305 0.29484 0.29567 Eigenvalues --- 0.29634 0.29683 0.29888 0.30119 0.31478 Eigenvalues --- 0.35321 0.75132 0.75985 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D71 R19 1 0.62526 0.58897 0.12370 -0.11502 -0.10974 D73 D69 D80 D30 D4 1 0.10952 -0.10803 0.10396 -0.10384 0.10275 RFO step: Lambda0=6.123857570D-05 Lambda=-7.20815641D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.06915905 RMS(Int)= 0.00297280 Iteration 2 RMS(Cart)= 0.00320440 RMS(Int)= 0.00069349 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00069347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59638 0.01568 0.00000 0.08083 0.08138 2.67776 R2 2.64756 0.00014 0.00000 0.00976 0.01033 2.65790 R3 2.05656 0.00001 0.00000 -0.00068 -0.00068 2.05588 R4 2.86450 -0.00032 0.00000 -0.01491 -0.01503 2.84947 R5 2.05751 -0.00050 0.00000 -0.00436 -0.00436 2.05315 R6 4.31354 -0.00181 0.00000 0.04733 0.04711 4.36064 R7 2.65437 -0.00792 0.00000 -0.05910 -0.05911 2.59526 R8 2.85624 0.00282 0.00000 0.02087 0.02046 2.87670 R9 2.05399 0.00001 0.00000 0.00234 0.00234 2.05634 R10 4.31856 -0.00044 0.00000 -0.04573 -0.04549 4.27306 R11 2.05331 0.00076 0.00000 0.00181 0.00181 2.05511 R12 2.06654 -0.00008 0.00000 0.00069 0.00069 2.06723 R13 2.07507 -0.00011 0.00000 -0.00101 -0.00101 2.07405 R14 2.93659 0.00119 0.00000 0.01694 0.01632 2.95290 R15 2.06745 -0.00021 0.00000 -0.00103 -0.00103 2.06642 R16 2.07548 0.00012 0.00000 0.00040 0.00040 2.07588 R17 2.64770 -0.00081 0.00000 -0.01778 -0.01826 2.62945 R18 2.64470 0.00030 0.00000 0.00684 0.00677 2.65147 R19 2.64729 -0.00056 0.00000 -0.01512 -0.01467 2.63262 R20 2.04052 0.00050 0.00000 0.00133 0.00133 2.04185 R21 2.79651 0.00135 0.00000 0.01645 0.01620 2.81271 R22 2.04209 0.00000 0.00000 -0.00314 -0.00314 2.03894 R23 2.79928 -0.00122 0.00000 -0.01519 -0.01474 2.78454 R24 2.27240 -0.00035 0.00000 0.00032 0.00032 2.27271 R25 2.27085 0.00027 0.00000 0.00053 0.00053 2.27137 A1 2.06851 -0.00220 0.00000 -0.00737 -0.00840 2.06011 A2 2.06311 0.00488 0.00000 0.09440 0.09452 2.15763 A3 2.10634 -0.00229 0.00000 -0.06680 -0.06825 2.03810 A4 2.10343 -0.00177 0.00000 0.00791 0.00720 2.11062 A5 2.08474 0.00139 0.00000 -0.01591 -0.01674 2.06800 A6 1.65845 -0.00175 0.00000 -0.03789 -0.03813 1.62032 A7 2.00672 0.00061 0.00000 0.03237 0.03211 2.03883 A8 1.71017 0.00149 0.00000 -0.00465 -0.00499 1.70518 A9 1.73946 -0.00024 0.00000 -0.01216 -0.01172 1.72773 A10 2.07293 0.00209 0.00000 -0.00688 -0.00710 2.06583 A11 2.09297 -0.00203 0.00000 -0.00231 -0.00229 2.09068 A12 1.66320 0.00073 0.00000 0.02942 0.02838 1.69158 A13 2.02706 -0.00022 0.00000 -0.00526 -0.00547 2.02159 A14 1.71784 -0.00049 0.00000 -0.00120 -0.00094 1.71690 A15 1.73045 0.00011 0.00000 0.00358 0.00406 1.73452 A16 2.06912 0.00152 0.00000 0.00705 0.00633 2.07545 A17 2.13520 -0.00634 0.00000 -0.14753 -0.14712 1.98807 A18 2.04626 0.00504 0.00000 0.14241 0.14275 2.18902 A19 1.93172 -0.00040 0.00000 -0.00097 -0.00060 1.93112 A20 1.86143 0.00083 0.00000 0.01302 0.01335 1.87478 A21 1.96740 -0.00036 0.00000 -0.00314 -0.00425 1.96316 A22 1.83598 -0.00008 0.00000 -0.00871 -0.00888 1.82710 A23 1.94926 0.00029 0.00000 -0.00146 -0.00132 1.94794 A24 1.91113 -0.00023 0.00000 0.00165 0.00214 1.91326 A25 1.96888 0.00038 0.00000 -0.00302 -0.00469 1.96419 A26 1.92673 0.00070 0.00000 0.01256 0.01315 1.93988 A27 1.85710 -0.00052 0.00000 -0.00863 -0.00814 1.84895 A28 1.95113 -0.00106 0.00000 -0.00757 -0.00726 1.94387 A29 1.90664 0.00067 0.00000 0.00653 0.00719 1.91383 A30 1.84674 -0.00017 0.00000 0.00026 0.00004 1.84678 A31 1.90318 -0.00011 0.00000 -0.00870 -0.00908 1.89410 A32 1.86899 0.00084 0.00000 0.03391 0.03253 1.90152 A33 1.57391 -0.00060 0.00000 -0.00433 -0.00446 1.56945 A34 1.79968 -0.00068 0.00000 -0.01735 -0.01707 1.78260 A35 2.17937 0.00098 0.00000 0.02163 0.02098 2.20035 A36 1.86812 -0.00033 0.00000 -0.00448 -0.00351 1.86461 A37 2.08657 -0.00040 0.00000 -0.02536 -0.02565 2.06092 A38 1.85938 -0.00012 0.00000 -0.03288 -0.03485 1.82454 A39 1.61193 0.00088 0.00000 0.01409 0.01550 1.62743 A40 1.76603 -0.00199 0.00000 -0.06420 -0.06400 1.70203 A41 2.18875 -0.00019 0.00000 0.02042 0.01965 2.20840 A42 1.87593 0.00033 0.00000 0.00133 -0.00028 1.87565 A43 2.06839 0.00045 0.00000 0.02287 0.02188 2.09026 A44 1.89025 -0.00017 0.00000 0.00287 0.00238 1.89263 A45 2.11576 0.00047 0.00000 0.00781 0.00804 2.12380 A46 2.27655 -0.00030 0.00000 -0.01063 -0.01037 2.26619 A47 1.88400 0.00027 0.00000 0.00571 0.00622 1.89023 A48 2.12088 -0.00005 0.00000 -0.00590 -0.00618 2.11470 A49 2.27807 -0.00022 0.00000 0.00003 -0.00024 2.27784 D1 -0.62628 0.00036 0.00000 0.05614 0.05672 -0.56956 D2 2.97624 -0.00038 0.00000 -0.01204 -0.01063 2.96561 D3 1.15987 0.00064 0.00000 0.02878 0.02855 1.18841 D4 2.83137 -0.00053 0.00000 -0.00005 -0.00178 2.82959 D5 0.15071 -0.00127 0.00000 -0.06823 -0.06913 0.08158 D6 -1.66567 -0.00025 0.00000 -0.02740 -0.02995 -1.69562 D7 0.05287 -0.00048 0.00000 -0.03482 -0.03447 0.01840 D8 -2.80952 -0.00228 0.00000 -0.06636 -0.06457 -2.87409 D9 2.87031 0.00177 0.00000 0.05324 0.04981 2.92012 D10 0.00792 -0.00003 0.00000 0.02170 0.01972 0.02763 D11 2.71174 -0.00087 0.00000 -0.10282 -0.10330 2.60844 D12 -1.58334 -0.00071 0.00000 -0.10645 -0.10678 -1.69012 D13 0.51451 -0.00066 0.00000 -0.09769 -0.09783 0.41669 D14 -0.87134 0.00007 0.00000 -0.04930 -0.04910 -0.92044 D15 1.11677 0.00023 0.00000 -0.05294 -0.05258 1.06418 D16 -3.06856 0.00028 0.00000 -0.04417 -0.04363 -3.11220 D17 0.95456 0.00073 0.00000 -0.05689 -0.05662 0.89794 D18 2.94266 0.00089 0.00000 -0.06052 -0.06010 2.88256 D19 -1.24267 0.00093 0.00000 -0.05176 -0.05115 -1.29381 D20 -1.10205 0.00132 0.00000 -0.06650 -0.06511 -1.16717 D21 1.13378 0.00144 0.00000 -0.04802 -0.04776 1.08602 D22 -3.06066 0.00180 0.00000 -0.03116 -0.03168 -3.09233 D23 1.02390 -0.00060 0.00000 -0.06757 -0.06638 0.95752 D24 -3.02345 -0.00048 0.00000 -0.04909 -0.04902 -3.07247 D25 -0.93470 -0.00012 0.00000 -0.03224 -0.03294 -0.96764 D26 3.06865 0.00037 0.00000 -0.03800 -0.03706 3.03160 D27 -0.97870 0.00049 0.00000 -0.01952 -0.01971 -0.99840 D28 1.11005 0.00085 0.00000 -0.00267 -0.00362 1.10643 D29 0.59514 0.00084 0.00000 0.04970 0.04916 0.64429 D30 -2.81144 0.00075 0.00000 0.03431 0.03391 -2.77753 D31 -3.00681 0.00042 0.00000 0.01365 0.01356 -2.99325 D32 -0.13021 0.00033 0.00000 -0.00174 -0.00168 -0.13189 D33 -1.19619 0.00052 0.00000 0.03542 0.03536 -1.16083 D34 1.68042 0.00043 0.00000 0.02003 0.02012 1.70054 D35 -0.64197 -0.00161 0.00000 -0.09363 -0.09345 -0.73542 D36 -2.83886 -0.00105 0.00000 -0.09118 -0.09057 -2.92943 D37 1.44838 -0.00091 0.00000 -0.09299 -0.09259 1.35578 D38 2.94295 -0.00071 0.00000 -0.05971 -0.06009 2.88286 D39 0.74605 -0.00015 0.00000 -0.05726 -0.05721 0.68884 D40 -1.24989 -0.00001 0.00000 -0.05906 -0.05923 -1.30913 D41 1.11769 -0.00051 0.00000 -0.06169 -0.06271 1.05498 D42 -1.07921 0.00005 0.00000 -0.05924 -0.05982 -1.13903 D43 -3.07515 0.00019 0.00000 -0.06105 -0.06185 -3.13700 D44 0.92340 0.00222 0.00000 -0.06856 -0.06919 0.85422 D45 -1.28971 0.00121 0.00000 -0.09800 -0.09824 -1.38795 D46 2.89081 0.00188 0.00000 -0.06810 -0.06840 2.82241 D47 -1.17372 0.00000 0.00000 -0.06787 -0.06826 -1.24198 D48 2.89636 -0.00102 0.00000 -0.09731 -0.09731 2.79904 D49 0.79369 -0.00035 0.00000 -0.06741 -0.06748 0.72622 D50 3.04372 0.00033 0.00000 -0.06298 -0.06334 2.98038 D51 0.83061 -0.00068 0.00000 -0.09242 -0.09239 0.73822 D52 -1.27206 -0.00001 0.00000 -0.06252 -0.06255 -1.33461 D53 0.10282 -0.00095 0.00000 0.09741 0.09740 0.20022 D54 2.28652 -0.00055 0.00000 0.10583 0.10555 2.39207 D55 -1.95872 -0.00098 0.00000 0.10574 0.10574 -1.85298 D56 -2.08492 -0.00036 0.00000 0.10233 0.10256 -1.98236 D57 0.09878 0.00003 0.00000 0.11076 0.11071 0.20949 D58 2.13672 -0.00040 0.00000 0.11067 0.11090 2.24762 D59 2.17186 -0.00029 0.00000 0.11287 0.11291 2.28476 D60 -1.92763 0.00010 0.00000 0.12129 0.12106 -1.80657 D61 0.11031 -0.00033 0.00000 0.12120 0.12125 0.23156 D62 -0.03917 -0.00076 0.00000 -0.03720 -0.03671 -0.07589 D63 3.13654 -0.00080 0.00000 -0.03853 -0.03787 3.09867 D64 0.07132 0.00049 0.00000 0.04431 0.04408 0.11540 D65 -3.09105 0.00024 0.00000 0.03714 0.03682 -3.05423 D66 0.09130 0.00113 0.00000 0.09035 0.09001 0.18130 D67 -1.74630 0.00016 0.00000 0.08832 0.08872 -1.65759 D68 1.97274 -0.00103 0.00000 0.00455 0.00458 1.97732 D69 1.88199 0.00147 0.00000 0.12141 0.12106 2.00306 D70 0.04439 0.00049 0.00000 0.11938 0.11978 0.16417 D71 -2.51975 -0.00069 0.00000 0.03561 0.03564 -2.48411 D72 -1.82900 0.00169 0.00000 0.09714 0.09673 -1.73227 D73 2.61658 0.00071 0.00000 0.09511 0.09545 2.71203 D74 0.05244 -0.00047 0.00000 0.01134 0.01131 0.06375 D75 -1.97826 0.00028 0.00000 -0.01308 -0.01204 -1.99030 D76 1.12500 0.00034 0.00000 -0.01106 -0.01024 1.11476 D77 -0.01021 0.00079 0.00000 0.01549 0.01545 0.00523 D78 3.09304 0.00085 0.00000 0.01751 0.01725 3.11029 D79 2.59796 0.00153 0.00000 0.01049 0.01072 2.60868 D80 -0.58198 0.00159 0.00000 0.01251 0.01253 -0.56945 D81 1.86849 -0.00085 0.00000 -0.09711 -0.09765 1.77084 D82 -1.24980 -0.00058 0.00000 -0.08899 -0.08939 -1.33920 D83 -0.07750 0.00000 0.00000 -0.03463 -0.03447 -0.11197 D84 3.08740 0.00027 0.00000 -0.02651 -0.02622 3.06118 D85 -2.68816 -0.00084 0.00000 -0.11135 -0.11166 -2.79982 D86 0.47674 -0.00057 0.00000 -0.10323 -0.10341 0.37333 Item Value Threshold Converged? Maximum Force 0.015684 0.000450 NO RMS Force 0.001813 0.000300 NO Maximum Displacement 0.302520 0.001800 NO RMS Displacement 0.069173 0.001200 NO Predicted change in Energy=-5.112562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.450739 -0.777991 -0.518727 2 6 0 1.437938 -1.400671 0.252261 3 6 0 1.574402 1.332411 0.195744 4 6 0 2.494077 0.627654 -0.541561 5 1 0 3.043863 -1.298822 -1.267405 6 1 0 3.108597 1.036743 -1.340128 7 6 0 0.931494 -0.766881 1.523291 8 1 0 -0.118587 -1.023847 1.690583 9 1 0 1.468569 -1.232838 2.359372 10 6 0 1.157093 0.779106 1.551126 11 1 0 0.278643 1.303179 1.937672 12 1 0 1.977231 1.020457 2.240941 13 1 0 1.503882 2.412360 0.082424 14 1 0 1.290923 -2.471940 0.146378 15 8 0 -1.966047 -0.161216 0.336040 16 6 0 -0.251959 0.717659 -0.987278 17 6 0 -0.241014 -0.665898 -1.149889 18 1 0 -0.006380 1.449085 -1.743709 19 1 0 0.145163 -1.209889 -1.997886 20 6 0 -1.357633 1.031802 -0.041655 21 8 0 -1.711845 2.090684 0.405241 22 6 0 -1.379588 -1.209688 -0.388843 23 8 0 -1.796704 -2.333778 -0.304356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417010 0.000000 3 C 2.394207 2.737070 0.000000 4 C 1.406498 2.420679 1.373354 0.000000 5 H 1.087925 2.213313 3.350150 2.130828 0.000000 6 H 2.097793 3.356753 2.190907 1.087519 2.337593 7 C 2.545205 1.507877 2.565685 2.941090 3.540205 8 H 3.397489 2.152565 3.263848 3.812602 4.338939 9 H 3.074898 2.114007 3.357527 3.595624 3.954670 10 C 2.895230 2.552910 1.522285 2.487931 3.977663 11 H 3.883705 3.390484 2.171211 3.392798 4.968840 12 H 3.327820 3.179236 2.107704 2.857226 4.338807 13 H 3.381753 3.817381 1.088166 2.134248 4.238685 14 H 2.158009 1.086482 3.815217 3.395338 2.539249 15 O 4.540818 3.623587 3.845177 4.613589 5.381857 16 C 3.124274 2.979854 2.261207 2.783430 3.873902 17 C 2.767031 2.307552 3.016571 3.086108 3.347360 18 H 3.535234 3.767102 2.504788 2.893474 4.133018 19 H 2.773108 2.602081 3.649387 3.318862 2.990648 20 C 4.243424 3.717328 2.956951 3.904986 5.129078 21 O 5.139077 4.704688 3.379096 4.552656 6.074805 22 C 3.856765 2.895849 3.940821 4.290039 4.510736 23 O 4.528488 3.412246 5.005537 5.218923 5.042786 6 7 8 9 10 6 H 0.000000 7 C 4.023929 0.000000 8 H 4.883232 1.093932 0.000000 9 H 4.639719 1.097542 1.734941 0.000000 10 C 3.497726 1.562609 2.213018 2.190480 0.000000 11 H 4.338617 2.209768 2.373583 2.832868 1.093502 12 H 3.755570 2.191612 2.979014 2.313028 1.098509 13 H 2.547761 3.537132 4.126270 4.298047 2.223705 14 H 4.221906 2.220879 2.543277 2.542494 3.544083 15 O 5.476920 3.189379 2.447863 4.127813 3.480610 16 C 3.394062 3.147599 3.197120 4.238482 2.903911 17 C 3.762322 2.920765 2.865554 3.944491 3.367228 18 H 3.167962 4.057512 4.233479 5.118932 3.557875 19 H 3.776499 3.635005 3.702564 4.553859 4.192325 20 C 4.651158 3.305211 2.959997 4.345222 2.987416 21 O 5.233906 4.050056 3.727047 4.997946 3.356203 22 C 5.108346 3.032068 2.438991 3.957932 3.762119 23 O 6.041127 3.638478 2.917496 4.355402 4.675231 11 12 13 14 15 11 H 0.000000 12 H 1.748458 0.000000 13 H 2.484640 2.611638 0.000000 14 H 4.299415 4.129776 4.889358 0.000000 15 O 3.122228 4.535906 4.327588 3.997908 0.000000 16 C 3.029802 3.934765 2.664442 3.720108 2.337025 17 C 3.698695 4.388865 3.746856 2.699801 2.332044 18 H 3.695279 4.471674 2.558036 4.542010 3.280049 19 H 4.671397 5.128213 4.392550 2.739235 3.317248 20 C 2.582398 4.041249 3.179561 4.396182 1.391443 21 O 2.632594 4.257284 3.247859 5.468195 2.267258 22 C 3.804853 4.812229 4.653571 3.001895 1.403098 23 O 4.749865 5.654380 5.793902 3.123410 2.271302 16 17 18 19 20 16 C 0.000000 17 C 1.393124 0.000000 18 H 1.080500 2.209260 0.000000 19 H 2.212347 1.078961 2.675391 0.000000 20 C 1.488423 2.314565 2.212916 3.333230 0.000000 21 O 2.440404 3.490060 2.817490 4.485229 1.202669 22 C 2.311783 1.473516 3.284880 2.216729 2.268326 23 O 3.487677 2.432472 4.425726 2.811053 3.404251 21 22 23 21 O 0.000000 22 C 3.410780 0.000000 23 O 4.481807 1.201958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.214432 -1.089366 -0.514228 2 6 0 1.180999 -1.442827 0.388545 3 6 0 1.624278 1.202930 -0.154612 4 6 0 2.416123 0.275700 -0.786536 5 1 0 2.702645 -1.799025 -1.178768 6 1 0 3.028649 0.464038 -1.665193 7 6 0 0.820164 -0.543726 1.544014 8 1 0 -0.241618 -0.638600 1.789586 9 1 0 1.345600 -0.921249 2.430575 10 6 0 1.221396 0.945074 1.290569 11 1 0 0.430723 1.630514 1.607987 12 1 0 2.100123 1.199571 1.898673 13 1 0 1.671018 2.247907 -0.454519 14 1 0 0.907476 -2.490446 0.478668 15 8 0 -2.050146 0.197183 0.367360 16 6 0 -0.322059 0.621165 -1.147777 17 6 0 -0.477519 -0.760698 -1.063631 18 1 0 -0.036541 1.176722 -2.029432 19 1 0 -0.202659 -1.484863 -1.814759 20 6 0 -1.331481 1.224833 -0.235606 21 8 0 -1.537956 2.379742 0.028903 22 6 0 -1.627286 -1.023443 -0.180312 23 8 0 -2.164359 -2.057228 0.115565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2082498 0.8595294 0.6623680 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.6309683411 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999234 0.024191 0.006658 0.030037 Ang= 4.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.675135490 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0092 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 -0.013232053 -0.000613935 0.016998206 2 6 0.016606312 0.003664501 -0.019058032 3 6 -0.010732382 0.010577440 0.009780718 4 6 0.011554738 -0.020458784 -0.012451625 5 1 -0.003492390 -0.006190897 0.002910850 6 1 -0.002560643 0.010346397 0.002474917 7 6 0.001638128 0.003718441 0.002135584 8 1 0.001345438 0.000128007 0.000772367 9 1 0.001357434 0.000745148 -0.000025221 10 6 0.001705310 -0.001982917 -0.000617843 11 1 0.000185309 -0.000208791 -0.001281532 12 1 -0.000264131 -0.001037246 0.000371260 13 1 -0.000612305 -0.000280467 -0.000026300 14 1 -0.001489817 -0.000836839 0.000558212 15 8 -0.000220631 -0.001734157 -0.000669568 16 6 -0.003670123 0.006899068 -0.000623447 17 6 0.000685953 -0.001848007 0.000722978 18 1 0.001852225 0.000209866 0.000293428 19 1 -0.000695619 -0.000766033 -0.000611576 20 6 0.002911046 0.003558678 -0.001696071 21 8 -0.001565706 0.000405825 -0.000986129 22 6 -0.000783982 -0.004186144 0.001375830 23 8 -0.000522109 -0.000109154 -0.000347007 ------------------------------------------------------------------- Cartesian Forces: Max 0.020458784 RMS 0.006004346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020240345 RMS 0.002756537 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03518 -0.00656 0.00305 0.00587 0.00805 Eigenvalues --- 0.01003 0.01086 0.01496 0.01979 0.02321 Eigenvalues --- 0.02359 0.02423 0.02579 0.03142 0.03218 Eigenvalues --- 0.03495 0.03639 0.04033 0.04072 0.04198 Eigenvalues --- 0.04309 0.04367 0.04690 0.05014 0.06094 Eigenvalues --- 0.06350 0.06876 0.07026 0.07800 0.08042 Eigenvalues --- 0.09788 0.10061 0.10517 0.11289 0.11480 Eigenvalues --- 0.14216 0.14382 0.17079 0.17991 0.19594 Eigenvalues --- 0.20707 0.21519 0.23819 0.24078 0.24857 Eigenvalues --- 0.25017 0.26763 0.27946 0.28061 0.28434 Eigenvalues --- 0.28943 0.29063 0.29309 0.29482 0.29561 Eigenvalues --- 0.29629 0.29690 0.29898 0.30133 0.33119 Eigenvalues --- 0.35428 0.75130 0.75986 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D71 D73 1 -0.62680 -0.58656 -0.12528 0.11432 -0.11271 D69 R19 D80 D30 D67 1 0.10900 0.10797 -0.10362 0.10194 -0.10116 RFO step: Lambda0=1.629127781D-07 Lambda=-8.83540258D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.05636497 RMS(Int)= 0.00232771 Iteration 2 RMS(Cart)= 0.00246225 RMS(Int)= 0.00070567 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00070564 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67776 -0.02024 0.00000 -0.05599 -0.05560 2.62216 R2 2.65790 0.00099 0.00000 -0.00165 -0.00078 2.65712 R3 2.05588 -0.00094 0.00000 0.00016 0.00016 2.05604 R4 2.84947 0.00324 0.00000 0.01070 0.01077 2.86025 R5 2.05315 0.00098 0.00000 0.00378 0.00378 2.05693 R6 4.36064 0.00230 0.00000 0.09241 0.09174 4.45238 R7 2.59526 0.01199 0.00000 0.07569 0.07607 2.67133 R8 2.87670 -0.00276 0.00000 -0.01943 -0.01982 2.85689 R9 2.05634 -0.00024 0.00000 -0.00205 -0.00205 2.05429 R10 4.27306 0.00038 0.00000 -0.09704 -0.09673 4.17634 R11 2.05511 0.00063 0.00000 0.00538 0.00538 2.06050 R12 2.06723 -0.00120 0.00000 -0.00378 -0.00378 2.06345 R13 2.07405 0.00033 0.00000 0.00120 0.00120 2.07526 R14 2.95290 -0.00295 0.00000 -0.01746 -0.01764 2.93527 R15 2.06642 -0.00071 0.00000 -0.00140 -0.00140 2.06502 R16 2.07588 -0.00019 0.00000 -0.00069 -0.00069 2.07519 R17 2.62945 0.00312 0.00000 0.01457 0.01449 2.64393 R18 2.65147 0.00046 0.00000 0.00246 0.00232 2.65379 R19 2.63262 0.00648 0.00000 0.02544 0.02510 2.65773 R20 2.04185 0.00036 0.00000 0.00222 0.00222 2.04407 R21 2.81271 -0.00193 0.00000 -0.00066 -0.00059 2.81212 R22 2.03894 0.00062 0.00000 0.00145 0.00145 2.04039 R23 2.78454 0.00180 0.00000 -0.00490 -0.00488 2.77966 R24 2.27271 0.00046 0.00000 -0.00102 -0.00102 2.27169 R25 2.27137 0.00025 0.00000 0.00103 0.00103 2.27240 A1 2.06011 0.00481 0.00000 0.01237 0.01222 2.07233 A2 2.15763 -0.01014 0.00000 -0.08684 -0.08683 2.07080 A3 2.03810 0.00525 0.00000 0.08059 0.08059 2.11869 A4 2.11062 -0.00040 0.00000 0.01644 0.01521 2.12583 A5 2.06800 -0.00006 0.00000 0.01495 0.01533 2.08333 A6 1.62032 0.00039 0.00000 -0.01779 -0.01718 1.60314 A7 2.03883 0.00001 0.00000 -0.01873 -0.01860 2.02024 A8 1.70518 0.00109 0.00000 -0.02375 -0.02372 1.68146 A9 1.72773 -0.00032 0.00000 0.01025 0.01002 1.73775 A10 2.06583 -0.00295 0.00000 -0.01278 -0.01387 2.05196 A11 2.09068 0.00191 0.00000 -0.02333 -0.02306 2.06762 A12 1.69158 -0.00246 0.00000 0.00570 0.00589 1.69747 A13 2.02159 0.00080 0.00000 0.02209 0.02249 2.04408 A14 1.71690 0.00405 0.00000 0.04816 0.04839 1.76529 A15 1.73452 -0.00100 0.00000 -0.02418 -0.02525 1.70927 A16 2.07545 -0.00340 0.00000 -0.02571 -0.02627 2.04918 A17 1.98807 0.01252 0.00000 0.14620 0.14680 2.13487 A18 2.18902 -0.00920 0.00000 -0.10698 -0.10815 2.08086 A19 1.93112 0.00012 0.00000 -0.00137 -0.00102 1.93010 A20 1.87478 -0.00082 0.00000 0.00484 0.00543 1.88021 A21 1.96316 0.00178 0.00000 0.00205 0.00055 1.96371 A22 1.82710 0.00044 0.00000 -0.00671 -0.00693 1.82016 A23 1.94794 -0.00132 0.00000 0.00252 0.00323 1.95117 A24 1.91326 -0.00029 0.00000 -0.00189 -0.00170 1.91156 A25 1.96419 -0.00068 0.00000 -0.01441 -0.01632 1.94787 A26 1.93988 -0.00060 0.00000 0.00502 0.00579 1.94567 A27 1.84895 0.00118 0.00000 0.00415 0.00439 1.85335 A28 1.94387 0.00098 0.00000 0.00513 0.00573 1.94960 A29 1.91383 -0.00105 0.00000 -0.00867 -0.00819 1.90564 A30 1.84678 0.00020 0.00000 0.00994 0.00965 1.85642 A31 1.89410 0.00221 0.00000 0.00404 0.00343 1.89753 A32 1.90152 -0.00148 0.00000 0.00607 0.00585 1.90736 A33 1.56945 0.00084 0.00000 -0.00143 -0.00107 1.56838 A34 1.78260 0.00063 0.00000 0.03717 0.03726 1.81987 A35 2.20035 0.00020 0.00000 0.01334 0.01279 2.21314 A36 1.86461 0.00028 0.00000 -0.01104 -0.01121 1.85340 A37 2.06092 -0.00050 0.00000 -0.02589 -0.02594 2.03498 A38 1.82454 0.00009 0.00000 -0.02211 -0.02271 1.80182 A39 1.62743 -0.00160 0.00000 -0.02236 -0.02194 1.60550 A40 1.70203 0.00209 0.00000 0.00270 0.00322 1.70526 A41 2.20840 0.00108 0.00000 0.01745 0.01695 2.22535 A42 1.87565 -0.00031 0.00000 0.01002 0.00991 1.88555 A43 2.09026 -0.00092 0.00000 -0.00628 -0.00674 2.08352 A44 1.89263 -0.00078 0.00000 0.00024 -0.00013 1.89250 A45 2.12380 -0.00008 0.00000 -0.00140 -0.00139 2.12241 A46 2.26619 0.00087 0.00000 0.00205 0.00206 2.26825 A47 1.89023 -0.00134 0.00000 -0.00846 -0.00877 1.88146 A48 2.11470 0.00054 0.00000 0.00299 0.00313 2.11783 A49 2.27784 0.00083 0.00000 0.00564 0.00579 2.28363 D1 -0.56956 -0.00100 0.00000 0.01054 0.00999 -0.55957 D2 2.96561 0.00030 0.00000 -0.02156 -0.02240 2.94321 D3 1.18841 0.00045 0.00000 -0.02575 -0.02654 1.16187 D4 2.82959 -0.00151 0.00000 -0.03031 -0.03014 2.79945 D5 0.08158 -0.00021 0.00000 -0.06241 -0.06253 0.01904 D6 -1.69562 -0.00005 0.00000 -0.06660 -0.06667 -1.76229 D7 0.01840 0.00049 0.00000 0.02790 0.02786 0.04626 D8 -2.87409 0.00211 0.00000 -0.01047 -0.01521 -2.88930 D9 2.92012 -0.00134 0.00000 0.04177 0.04410 2.96422 D10 0.02763 0.00028 0.00000 0.00339 0.00103 0.02866 D11 2.60844 0.00149 0.00000 -0.07325 -0.07336 2.53509 D12 -1.69012 0.00162 0.00000 -0.07922 -0.07910 -1.76923 D13 0.41669 0.00179 0.00000 -0.07708 -0.07725 0.33944 D14 -0.92044 0.00020 0.00000 -0.03455 -0.03504 -0.95548 D15 1.06418 0.00032 0.00000 -0.04052 -0.04079 1.02339 D16 -3.11220 0.00050 0.00000 -0.03838 -0.03893 3.13206 D17 0.89794 0.00044 0.00000 -0.04095 -0.04105 0.85690 D18 2.88256 0.00056 0.00000 -0.04692 -0.04679 2.83577 D19 -1.29381 0.00074 0.00000 -0.04478 -0.04494 -1.33875 D20 -1.16717 -0.00096 0.00000 -0.04788 -0.04771 -1.21488 D21 1.08602 -0.00039 0.00000 -0.04396 -0.04344 1.04258 D22 -3.09233 -0.00132 0.00000 -0.05415 -0.05385 3.13700 D23 0.95752 -0.00113 0.00000 -0.03787 -0.03817 0.91935 D24 -3.07247 -0.00056 0.00000 -0.03395 -0.03390 -3.10637 D25 -0.96764 -0.00150 0.00000 -0.04413 -0.04432 -1.01196 D26 3.03160 -0.00093 0.00000 -0.06094 -0.06117 2.97043 D27 -0.99840 -0.00036 0.00000 -0.05703 -0.05690 -1.05530 D28 1.10643 -0.00130 0.00000 -0.06721 -0.06731 1.03912 D29 0.64429 0.00033 0.00000 0.01015 0.01056 0.65486 D30 -2.77753 0.00197 0.00000 0.09412 0.09137 -2.68616 D31 -2.99325 0.00000 0.00000 -0.01439 -0.01316 -3.00641 D32 -0.13189 0.00165 0.00000 0.06957 0.06765 -0.06424 D33 -1.16083 -0.00220 0.00000 -0.04601 -0.04545 -1.20628 D34 1.70054 -0.00055 0.00000 0.03796 0.03535 1.73589 D35 -0.73542 0.00119 0.00000 -0.08092 -0.08085 -0.81627 D36 -2.92943 0.00089 0.00000 -0.08055 -0.08037 -3.00981 D37 1.35578 0.00029 0.00000 -0.09703 -0.09716 1.25862 D38 2.88286 0.00114 0.00000 -0.04508 -0.04491 2.83795 D39 0.68884 0.00083 0.00000 -0.04471 -0.04443 0.64442 D40 -1.30913 0.00024 0.00000 -0.06119 -0.06121 -1.37034 D41 1.05498 -0.00012 0.00000 -0.04951 -0.04974 1.00524 D42 -1.13903 -0.00042 0.00000 -0.04914 -0.04926 -1.18829 D43 -3.13700 -0.00102 0.00000 -0.06563 -0.06605 3.08014 D44 0.85422 -0.00084 0.00000 -0.03130 -0.03180 0.82241 D45 -1.38795 -0.00103 0.00000 -0.04688 -0.04694 -1.43489 D46 2.82241 -0.00079 0.00000 -0.02421 -0.02441 2.79800 D47 -1.24198 0.00190 0.00000 -0.03030 -0.03070 -1.27268 D48 2.79904 0.00171 0.00000 -0.04588 -0.04584 2.75320 D49 0.72622 0.00195 0.00000 -0.02321 -0.02330 0.70291 D50 2.98038 0.00024 0.00000 -0.06002 -0.06024 2.92014 D51 0.73822 0.00005 0.00000 -0.07560 -0.07538 0.66283 D52 -1.33461 0.00029 0.00000 -0.05293 -0.05285 -1.38746 D53 0.20022 0.00050 0.00000 0.11342 0.11321 0.31343 D54 2.39207 -0.00005 0.00000 0.11295 0.11273 2.50480 D55 -1.85298 0.00013 0.00000 0.12287 0.12291 -1.73007 D56 -1.98236 0.00001 0.00000 0.11167 0.11161 -1.87075 D57 0.20949 -0.00055 0.00000 0.11120 0.11112 0.32061 D58 2.24762 -0.00036 0.00000 0.12112 0.12130 2.36892 D59 2.28476 0.00042 0.00000 0.11955 0.11925 2.40401 D60 -1.80657 -0.00014 0.00000 0.11908 0.11876 -1.68781 D61 0.23156 0.00005 0.00000 0.12901 0.12895 0.36051 D62 -0.07589 0.00016 0.00000 -0.05430 -0.05444 -0.13033 D63 3.09867 -0.00029 0.00000 -0.08017 -0.08010 3.01857 D64 0.11540 -0.00038 0.00000 0.04928 0.04903 0.16443 D65 -3.05423 0.00052 0.00000 0.05493 0.05480 -2.99943 D66 0.18130 -0.00233 0.00000 0.03473 0.03446 0.21576 D67 -1.65759 -0.00078 0.00000 0.07481 0.07516 -1.58243 D68 1.97732 -0.00010 0.00000 0.03265 0.03250 2.00983 D69 2.00306 -0.00233 0.00000 0.04512 0.04505 2.04811 D70 0.16417 -0.00078 0.00000 0.08519 0.08575 0.24992 D71 -2.48411 -0.00010 0.00000 0.04303 0.04309 -2.44102 D72 -1.73227 -0.00253 0.00000 -0.00537 -0.00558 -1.73785 D73 2.71203 -0.00098 0.00000 0.03471 0.03511 2.74714 D74 0.06375 -0.00030 0.00000 -0.00745 -0.00754 0.05621 D75 -1.99030 0.00129 0.00000 0.01972 0.01980 -1.97050 D76 1.11476 0.00177 0.00000 0.04830 0.04821 1.16297 D77 0.00523 0.00003 0.00000 0.03829 0.03811 0.04335 D78 3.11029 0.00051 0.00000 0.06687 0.06653 -3.10636 D79 2.60868 0.00010 0.00000 0.00769 0.00833 2.61701 D80 -0.56945 0.00057 0.00000 0.03627 0.03675 -0.53270 D81 1.77084 0.00137 0.00000 -0.04539 -0.04571 1.72513 D82 -1.33920 0.00037 0.00000 -0.05166 -0.05213 -1.39133 D83 -0.11197 0.00057 0.00000 -0.02503 -0.02484 -0.13680 D84 3.06118 -0.00043 0.00000 -0.03130 -0.03126 3.02992 D85 -2.79982 0.00054 0.00000 -0.07133 -0.07085 -2.87066 D86 0.37333 -0.00046 0.00000 -0.07759 -0.07727 0.29606 Item Value Threshold Converged? Maximum Force 0.020240 0.000450 NO RMS Force 0.002757 0.000300 NO Maximum Displacement 0.246552 0.001800 NO RMS Displacement 0.056439 0.001200 NO Predicted change in Energy=-5.965074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.446911 -0.804115 -0.502744 2 6 0 1.463903 -1.397777 0.276144 3 6 0 1.548685 1.324098 0.182298 4 6 0 2.487488 0.598891 -0.586475 5 1 0 3.022323 -1.429291 -1.182316 6 1 0 3.070848 1.120949 -1.345454 7 6 0 0.927601 -0.733963 1.526202 8 1 0 -0.135037 -0.952011 1.650985 9 1 0 1.405955 -1.213185 2.390795 10 6 0 1.210424 0.793042 1.556742 11 1 0 0.384335 1.348088 2.007998 12 1 0 2.091085 0.984462 2.184207 13 1 0 1.478304 2.398883 0.035232 14 1 0 1.302403 -2.471830 0.204614 15 8 0 -1.957819 -0.215261 0.335800 16 6 0 -0.253823 0.741752 -0.956137 17 6 0 -0.240348 -0.648549 -1.167945 18 1 0 -0.038109 1.510524 -1.685849 19 1 0 0.183383 -1.181757 -2.005773 20 6 0 -1.380294 1.008135 -0.020949 21 8 0 -1.791611 2.050020 0.415403 22 6 0 -1.381479 -1.230428 -0.444842 23 8 0 -1.812274 -2.352995 -0.428299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387589 0.000000 3 C 2.409436 2.724811 0.000000 4 C 1.406088 2.403855 1.413608 0.000000 5 H 1.088009 2.134660 3.408069 2.180504 0.000000 6 H 2.192106 3.399387 2.166166 1.090368 2.555913 7 C 2.535714 1.513577 2.535239 2.945021 3.493911 8 H 3.365542 2.155343 3.189456 3.780101 4.268995 9 H 3.102176 2.123484 3.366843 3.649311 3.927655 10 C 2.884665 2.550269 1.511799 2.502392 3.965373 11 H 3.897437 3.421193 2.165518 3.422841 4.985070 12 H 3.247357 3.115947 2.101711 2.825329 4.245809 13 H 3.389220 3.804322 1.087081 2.155213 4.303642 14 H 2.142784 1.088480 3.803974 3.385199 2.443069 15 O 4.522338 3.620785 3.832591 4.612394 5.346060 16 C 3.144715 3.007770 2.210022 2.769809 3.936714 17 C 2.772734 2.356100 2.985822 3.055372 3.354816 18 H 3.596194 3.816237 2.458179 2.901437 4.273441 19 H 2.743223 2.625555 3.595972 3.239446 2.966301 20 C 4.261909 3.737129 2.952975 3.930272 5.164578 21 O 5.191738 4.743951 3.426205 4.628199 6.150795 22 C 3.852488 2.940072 3.937609 4.281982 4.469551 23 O 4.532684 3.484540 5.018953 5.217912 4.979469 6 7 8 9 10 6 H 0.000000 7 C 4.034924 0.000000 8 H 4.853195 1.091932 0.000000 9 H 4.709523 1.098179 1.729215 0.000000 10 C 3.462866 1.553276 2.205529 2.181473 0.000000 11 H 4.302857 2.205040 2.384881 2.783947 1.092763 12 H 3.665661 2.177074 2.998312 2.311220 1.098143 13 H 2.464874 3.512974 4.054876 4.312882 2.228335 14 H 4.293968 2.215232 2.543241 2.524738 3.534982 15 O 5.468049 3.164136 2.365385 4.066182 3.541912 16 C 3.368797 3.120177 3.111275 4.216468 2.908816 17 C 3.758544 2.937657 2.837173 3.961535 3.406882 18 H 3.151706 4.035789 4.148245 5.111061 3.547959 19 H 3.751791 3.637201 3.677779 4.563495 4.200733 20 C 4.645396 3.279476 2.861503 4.302784 3.040920 21 O 5.254265 4.047042 3.644598 4.977460 3.448893 22 C 5.115006 3.076255 2.454308 3.976295 3.849511 23 O 6.062536 3.734737 3.016506 4.427579 4.793187 11 12 13 14 15 11 H 0.000000 12 H 1.753930 0.000000 13 H 2.488523 2.644651 0.000000 14 H 4.322825 4.060390 4.876830 0.000000 15 O 3.275055 4.609725 4.327936 3.967160 0.000000 16 C 3.092084 3.926737 2.594062 3.754503 2.342771 17 C 3.803078 4.397639 3.699762 2.754696 2.323509 18 H 3.721471 4.448319 2.459839 4.607598 3.278823 19 H 4.748774 5.088003 4.320128 2.793260 3.316899 20 C 2.710370 4.112632 3.179452 4.399761 1.399108 21 O 2.786361 4.397660 3.310375 5.483109 2.272765 22 C 3.972816 4.886342 4.645506 3.027555 1.404327 23 O 4.945568 5.761946 5.798544 3.180553 2.274849 16 17 18 19 20 16 C 0.000000 17 C 1.406407 0.000000 18 H 1.081675 2.229511 0.000000 19 H 2.234451 1.079729 2.720255 0.000000 20 C 1.488111 2.315099 2.196759 3.343687 0.000000 21 O 2.440795 3.492232 2.789460 4.495229 1.202127 22 C 2.328632 1.470932 3.295081 2.210806 2.278344 23 O 3.504975 2.433756 4.433495 2.800512 3.413172 21 22 23 21 O 0.000000 22 C 3.416076 0.000000 23 O 4.483169 1.202504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.203883 -1.123793 -0.489082 2 6 0 1.216917 -1.421572 0.439696 3 6 0 1.606178 1.194322 -0.216181 4 6 0 2.398932 0.217954 -0.861577 5 1 0 2.654332 -1.939226 -1.051158 6 1 0 2.983096 0.500685 -1.737773 7 6 0 0.850016 -0.460192 1.549673 8 1 0 -0.219097 -0.512809 1.765411 9 1 0 1.330276 -0.814693 2.471452 10 6 0 1.307399 0.994106 1.252213 11 1 0 0.584366 1.727749 1.617073 12 1 0 2.246369 1.193338 1.785654 13 1 0 1.649189 2.218546 -0.577925 14 1 0 0.928754 -2.459166 0.598276 15 8 0 -2.033911 0.172616 0.412012 16 6 0 -0.327191 0.630327 -1.126230 17 6 0 -0.488137 -0.764634 -1.047728 18 1 0 -0.076984 1.205177 -2.007686 19 1 0 -0.188648 -1.502931 -1.776451 20 6 0 -1.346704 1.217602 -0.215089 21 8 0 -1.604013 2.368921 0.015917 22 6 0 -1.634383 -1.042030 -0.168631 23 8 0 -2.188715 -2.075190 0.098415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2058068 0.8492938 0.6556584 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6724767378 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.009507 -0.006314 -0.001270 Ang= 1.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676034513 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0093 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 0.005165952 0.005363958 -0.001677955 2 6 -0.006734997 -0.001985442 0.001332686 3 6 0.006853515 -0.004703267 -0.010856333 4 6 -0.008198904 0.004327757 0.009533841 5 1 0.000351714 0.002490131 -0.001566033 6 1 -0.000854697 -0.004306264 -0.000121234 7 6 0.001473857 -0.000492245 0.002240078 8 1 0.000161543 0.000167598 0.000942340 9 1 0.001825996 0.000505214 -0.000559208 10 6 0.000218573 -0.002625659 0.000516333 11 1 -0.001096305 -0.000354786 -0.000690222 12 1 -0.000342008 0.000295326 0.000652419 13 1 0.000657992 0.000428802 0.001548482 14 1 0.000280146 0.000473566 -0.000338384 15 8 -0.001916768 0.002059643 -0.001407664 16 6 -0.000180603 -0.001727757 -0.000002307 17 6 0.000651227 0.002065922 0.000914187 18 1 0.001716372 -0.001893818 -0.001191557 19 1 -0.000960283 0.001291503 -0.001092261 20 6 -0.001085868 -0.000705328 0.000462035 21 8 0.000469248 -0.000426806 -0.000008463 22 6 0.001377892 -0.000311337 0.000983340 23 8 0.000166405 0.000063288 0.000385880 ------------------------------------------------------------------- Cartesian Forces: Max 0.010856333 RMS 0.002854392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011447467 RMS 0.001436982 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03515 -0.00082 0.00304 0.00583 0.00875 Eigenvalues --- 0.01009 0.01129 0.01599 0.01988 0.02322 Eigenvalues --- 0.02358 0.02428 0.02581 0.03130 0.03225 Eigenvalues --- 0.03479 0.03651 0.04040 0.04070 0.04205 Eigenvalues --- 0.04289 0.04367 0.04681 0.05028 0.06092 Eigenvalues --- 0.06360 0.06883 0.07044 0.07879 0.08428 Eigenvalues --- 0.09867 0.10130 0.10748 0.11269 0.11694 Eigenvalues --- 0.14185 0.14281 0.17051 0.17927 0.19579 Eigenvalues --- 0.20687 0.21494 0.23789 0.24153 0.24845 Eigenvalues --- 0.25045 0.26715 0.27929 0.28049 0.28427 Eigenvalues --- 0.28964 0.29065 0.29307 0.29479 0.29554 Eigenvalues --- 0.29629 0.29752 0.29896 0.30112 0.34391 Eigenvalues --- 0.35418 0.75128 0.75990 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D71 D73 1 -0.62487 -0.58903 -0.12547 0.11624 -0.11316 D69 R19 D4 D80 D30 1 0.11174 0.10734 -0.10339 -0.10202 0.10092 RFO step: Lambda0=2.953288718D-06 Lambda=-3.54498049D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09657254 RMS(Int)= 0.00547507 Iteration 2 RMS(Cart)= 0.00585862 RMS(Int)= 0.00117840 Iteration 3 RMS(Cart)= 0.00003281 RMS(Int)= 0.00117796 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62216 0.00391 0.00000 0.01114 0.01209 2.63425 R2 2.65712 -0.00587 0.00000 -0.00236 -0.00036 2.65676 R3 2.05604 -0.00027 0.00000 0.00011 0.00011 2.05615 R4 2.86025 -0.00044 0.00000 0.00175 0.00120 2.86145 R5 2.05693 -0.00049 0.00000 -0.00101 -0.00101 2.05592 R6 4.45238 0.00040 0.00000 -0.12770 -0.12788 4.32450 R7 2.67133 -0.01145 0.00000 -0.02059 -0.01964 2.65169 R8 2.85689 0.00231 0.00000 -0.00005 -0.00061 2.85628 R9 2.05429 0.00017 0.00000 0.00010 0.00010 2.05438 R10 4.17634 0.00018 0.00000 0.15244 0.15228 4.32861 R11 2.06050 -0.00243 0.00000 -0.00149 -0.00149 2.05900 R12 2.06345 -0.00008 0.00000 0.00204 0.00204 2.06549 R13 2.07526 0.00014 0.00000 -0.00050 -0.00050 2.07475 R14 2.93527 -0.00141 0.00000 0.00989 0.00849 2.94376 R15 2.06502 0.00036 0.00000 0.00065 0.00065 2.06567 R16 2.07519 0.00015 0.00000 0.00019 0.00019 2.07538 R17 2.64393 -0.00126 0.00000 0.00528 0.00500 2.64893 R18 2.65379 0.00070 0.00000 -0.00996 -0.01038 2.64342 R19 2.65773 -0.00350 0.00000 -0.00860 -0.00876 2.64896 R20 2.04407 -0.00020 0.00000 -0.00205 -0.00205 2.04202 R21 2.81212 0.00066 0.00000 -0.01368 -0.01348 2.79864 R22 2.04039 -0.00017 0.00000 0.00100 0.00100 2.04139 R23 2.77966 0.00016 0.00000 0.01395 0.01401 2.79367 R24 2.27169 -0.00053 0.00000 0.00034 0.00034 2.27203 R25 2.27240 -0.00011 0.00000 -0.00032 -0.00032 2.27209 A1 2.07233 -0.00093 0.00000 -0.00246 -0.00385 2.06848 A2 2.07080 0.00327 0.00000 0.01512 0.01553 2.08633 A3 2.11869 -0.00243 0.00000 -0.01871 -0.01818 2.10051 A4 2.12583 -0.00158 0.00000 -0.02218 -0.02503 2.10080 A5 2.08333 0.00113 0.00000 -0.00129 -0.00090 2.08244 A6 1.60314 -0.00160 0.00000 0.04166 0.04174 1.64488 A7 2.02024 0.00023 0.00000 0.00052 0.00052 2.02076 A8 1.68146 0.00228 0.00000 0.03773 0.03750 1.71896 A9 1.73775 -0.00005 0.00000 -0.01567 -0.01485 1.72290 A10 2.05196 -0.00075 0.00000 0.02979 0.02720 2.07916 A11 2.06762 0.00029 0.00000 0.01001 0.01043 2.07805 A12 1.69747 -0.00005 0.00000 -0.03291 -0.03304 1.66443 A13 2.04408 0.00002 0.00000 -0.00665 -0.00686 2.03721 A14 1.76529 0.00093 0.00000 -0.03668 -0.03650 1.72879 A15 1.70927 -0.00001 0.00000 0.00479 0.00548 1.71474 A16 2.04918 0.00347 0.00000 0.01358 0.01219 2.06137 A17 2.13487 -0.00516 0.00000 -0.02898 -0.02845 2.10642 A18 2.08086 0.00163 0.00000 0.00956 0.00997 2.09083 A19 1.93010 0.00053 0.00000 0.00024 0.00177 1.93187 A20 1.88021 0.00057 0.00000 -0.01831 -0.01653 1.86368 A21 1.96371 -0.00142 0.00000 0.01362 0.00840 1.97211 A22 1.82016 0.00012 0.00000 0.01177 0.01096 1.83113 A23 1.95117 -0.00004 0.00000 -0.00217 -0.00089 1.95028 A24 1.91156 0.00040 0.00000 -0.00629 -0.00446 1.90710 A25 1.94787 0.00052 0.00000 0.02142 0.01581 1.96368 A26 1.94567 0.00041 0.00000 -0.01276 -0.01066 1.93501 A27 1.85335 -0.00058 0.00000 0.00353 0.00478 1.85812 A28 1.94960 -0.00071 0.00000 -0.00181 -0.00046 1.94914 A29 1.90564 0.00012 0.00000 -0.00055 0.00128 1.90692 A30 1.85642 0.00022 0.00000 -0.01099 -0.01186 1.84456 A31 1.89753 -0.00079 0.00000 0.00173 0.00151 1.89904 A32 1.90736 -0.00013 0.00000 -0.02814 -0.03156 1.87580 A33 1.56838 -0.00024 0.00000 -0.00114 0.00100 1.56937 A34 1.81987 0.00076 0.00000 -0.05395 -0.05276 1.76710 A35 2.21314 -0.00082 0.00000 0.00319 0.00156 2.21470 A36 1.85340 0.00015 0.00000 0.01456 0.01427 1.86767 A37 2.03498 0.00051 0.00000 0.03279 0.03143 2.06641 A38 1.80182 0.00001 0.00000 0.05301 0.04996 1.85178 A39 1.60550 0.00037 0.00000 -0.00043 0.00119 1.60669 A40 1.70526 0.00000 0.00000 0.01851 0.02005 1.72530 A41 2.22535 -0.00112 0.00000 -0.01256 -0.01394 2.21141 A42 1.88555 0.00046 0.00000 -0.01158 -0.01156 1.87399 A43 2.08352 0.00049 0.00000 -0.00698 -0.00830 2.07523 A44 1.89250 0.00038 0.00000 -0.00421 -0.00405 1.88845 A45 2.12241 -0.00006 0.00000 -0.00363 -0.00377 2.11864 A46 2.26825 -0.00032 0.00000 0.00774 0.00764 2.27589 A47 1.88146 -0.00007 0.00000 0.00499 0.00491 1.88637 A48 2.11783 -0.00012 0.00000 0.00330 0.00331 2.12114 A49 2.28363 0.00021 0.00000 -0.00838 -0.00832 2.27530 D1 -0.55957 -0.00108 0.00000 -0.04754 -0.04667 -0.60624 D2 2.94321 -0.00042 0.00000 0.02656 0.02653 2.96974 D3 1.16187 0.00041 0.00000 0.02064 0.01943 1.18130 D4 2.79945 -0.00033 0.00000 -0.01481 -0.01367 2.78578 D5 0.01904 0.00033 0.00000 0.05929 0.05953 0.07857 D6 -1.76229 0.00115 0.00000 0.05336 0.05243 -1.70986 D7 0.04626 -0.00039 0.00000 -0.01409 -0.01403 0.03223 D8 -2.88930 -0.00029 0.00000 0.01707 0.01673 -2.87257 D9 2.96422 -0.00042 0.00000 -0.04330 -0.04293 2.92129 D10 0.02866 -0.00031 0.00000 -0.01214 -0.01217 0.01649 D11 2.53509 -0.00009 0.00000 0.16538 0.16413 2.69922 D12 -1.76923 0.00063 0.00000 0.16942 0.16895 -1.60028 D13 0.33944 0.00064 0.00000 0.15768 0.15744 0.49687 D14 -0.95548 -0.00054 0.00000 0.09365 0.09337 -0.86212 D15 1.02339 0.00018 0.00000 0.09769 0.09818 1.12157 D16 3.13206 0.00019 0.00000 0.08595 0.08667 -3.06446 D17 0.85690 0.00065 0.00000 0.09578 0.09644 0.95334 D18 2.83577 0.00137 0.00000 0.09981 0.10125 2.93702 D19 -1.33875 0.00138 0.00000 0.08808 0.08974 -1.24901 D20 -1.21488 0.00189 0.00000 0.10443 0.10573 -1.10915 D21 1.04258 0.00083 0.00000 0.10364 0.10429 1.14687 D22 3.13700 0.00139 0.00000 0.09867 0.09855 -3.04763 D23 0.91935 0.00029 0.00000 0.09241 0.09339 1.01274 D24 -3.10637 -0.00076 0.00000 0.09162 0.09195 -3.01443 D25 -1.01196 -0.00020 0.00000 0.08665 0.08621 -0.92574 D26 2.97043 0.00108 0.00000 0.09897 0.09987 3.07030 D27 -1.05530 0.00002 0.00000 0.09818 0.09843 -0.95687 D28 1.03912 0.00059 0.00000 0.09320 0.09270 1.13182 D29 0.65486 0.00071 0.00000 -0.03307 -0.03386 0.62099 D30 -2.68616 -0.00024 0.00000 -0.06799 -0.06905 -2.75521 D31 -3.00641 -0.00016 0.00000 0.03136 0.03164 -2.97477 D32 -0.06424 -0.00111 0.00000 -0.00356 -0.00355 -0.06779 D33 -1.20628 -0.00013 0.00000 0.02022 0.02107 -1.18521 D34 1.73589 -0.00108 0.00000 -0.01470 -0.01412 1.72177 D35 -0.81627 -0.00037 0.00000 0.14826 0.14828 -0.66799 D36 -3.00981 -0.00015 0.00000 0.14401 0.14503 -2.86478 D37 1.25862 -0.00029 0.00000 0.16154 0.16175 1.42037 D38 2.83795 0.00041 0.00000 0.07991 0.07941 2.91736 D39 0.64442 0.00063 0.00000 0.07566 0.07616 0.72057 D40 -1.37034 0.00048 0.00000 0.09319 0.09288 -1.27746 D41 1.00524 -0.00013 0.00000 0.09793 0.09603 1.10127 D42 -1.18829 0.00009 0.00000 0.09369 0.09277 -1.09552 D43 3.08014 -0.00005 0.00000 0.11121 0.10949 -3.09356 D44 0.82241 -0.00017 0.00000 0.10914 0.10727 0.92968 D45 -1.43489 0.00087 0.00000 0.11414 0.11361 -1.32128 D46 2.79800 0.00031 0.00000 0.08735 0.08720 2.88520 D47 -1.27268 0.00039 0.00000 0.09728 0.09636 -1.17631 D48 2.75320 0.00143 0.00000 0.10228 0.10270 2.85590 D49 0.70291 0.00087 0.00000 0.07549 0.07629 0.77921 D50 2.92014 0.00012 0.00000 0.11285 0.11162 3.03175 D51 0.66283 0.00116 0.00000 0.11785 0.11795 0.78079 D52 -1.38746 0.00060 0.00000 0.09106 0.09154 -1.29591 D53 0.31343 -0.00118 0.00000 -0.19626 -0.19677 0.11666 D54 2.50480 -0.00078 0.00000 -0.19801 -0.19901 2.30578 D55 -1.73007 -0.00085 0.00000 -0.21296 -0.21306 -1.94313 D56 -1.87075 -0.00075 0.00000 -0.20551 -0.20506 -2.07581 D57 0.32061 -0.00034 0.00000 -0.20726 -0.20730 0.11331 D58 2.36892 -0.00042 0.00000 -0.22221 -0.22135 2.14758 D59 2.40401 -0.00111 0.00000 -0.21482 -0.21523 2.18878 D60 -1.68781 -0.00071 0.00000 -0.21658 -0.21748 -1.90528 D61 0.36051 -0.00078 0.00000 -0.23153 -0.23152 0.12899 D62 -0.13033 0.00059 0.00000 0.02428 0.02516 -0.10517 D63 3.01857 0.00036 0.00000 0.03623 0.03758 3.05615 D64 0.16443 -0.00085 0.00000 -0.03114 -0.03207 0.13236 D65 -2.99943 -0.00016 0.00000 -0.03488 -0.03604 -3.03546 D66 0.21576 0.00039 0.00000 -0.11711 -0.11732 0.09845 D67 -1.58243 0.00036 0.00000 -0.15591 -0.15476 -1.73719 D68 2.00983 0.00055 0.00000 -0.07990 -0.07950 1.93032 D69 2.04811 -0.00051 0.00000 -0.14131 -0.14220 1.90591 D70 0.24992 -0.00054 0.00000 -0.18011 -0.17965 0.07027 D71 -2.44102 -0.00035 0.00000 -0.10411 -0.10439 -2.54541 D72 -1.73785 -0.00049 0.00000 -0.04935 -0.04985 -1.78770 D73 2.74714 -0.00052 0.00000 -0.08815 -0.08729 2.65985 D74 0.05621 -0.00034 0.00000 -0.01214 -0.01204 0.04417 D75 -1.97050 -0.00032 0.00000 0.04177 0.04409 -1.92641 D76 1.16297 -0.00006 0.00000 0.02842 0.03010 1.19307 D77 0.04335 -0.00007 0.00000 -0.00757 -0.00805 0.03529 D78 -3.10636 0.00018 0.00000 -0.02091 -0.02205 -3.12842 D79 2.61701 -0.00061 0.00000 0.06158 0.06291 2.67992 D80 -0.53270 -0.00036 0.00000 0.04823 0.04891 -0.48379 D81 1.72513 0.00080 0.00000 0.08842 0.08616 1.81130 D82 -1.39133 0.00003 0.00000 0.09241 0.09038 -1.30095 D83 -0.13680 0.00068 0.00000 0.02697 0.02743 -0.10938 D84 3.02992 -0.00009 0.00000 0.03096 0.03164 3.06156 D85 -2.87066 0.00134 0.00000 0.09729 0.09739 -2.77328 D86 0.29606 0.00057 0.00000 0.10128 0.10160 0.39766 Item Value Threshold Converged? Maximum Force 0.011447 0.000450 NO RMS Force 0.001437 0.000300 NO Maximum Displacement 0.420034 0.001800 NO RMS Displacement 0.097278 0.001200 NO Predicted change in Energy=-3.561244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.450983 -0.778608 -0.532780 2 6 0 1.454612 -1.405028 0.214244 3 6 0 1.564847 1.325441 0.236737 4 6 0 2.500243 0.626400 -0.541325 5 1 0 3.011712 -1.352867 -1.267421 6 1 0 3.086288 1.157741 -1.290596 7 6 0 0.984744 -0.802265 1.521434 8 1 0 -0.037639 -1.116701 1.746226 9 1 0 1.598540 -1.248363 2.314947 10 6 0 1.134683 0.747646 1.565523 11 1 0 0.222218 1.231554 1.923468 12 1 0 1.916277 1.015526 2.289047 13 1 0 1.483997 2.403611 0.123298 14 1 0 1.301192 -2.476552 0.105069 15 8 0 -1.967188 -0.093951 0.334999 16 6 0 -0.252163 0.725398 -1.022344 17 6 0 -0.248618 -0.672446 -1.127111 18 1 0 0.043066 1.433693 -1.783153 19 1 0 0.106902 -1.256321 -1.963565 20 6 0 -1.364949 1.089041 -0.115278 21 8 0 -1.749894 2.167032 0.252547 22 6 0 -1.392563 -1.177102 -0.338301 23 8 0 -1.814434 -2.295199 -0.206026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393987 0.000000 3 C 2.409236 2.732785 0.000000 4 C 1.405897 2.406434 1.403213 0.000000 5 H 1.088066 2.150026 3.395474 2.169404 0.000000 6 H 2.174246 3.390382 2.162326 1.089577 2.511823 7 C 2.523927 1.514214 2.552273 2.931347 3.491342 8 H 3.391373 2.157988 3.287944 3.835640 4.293760 9 H 3.009464 2.111448 3.308256 3.533567 3.852445 10 C 2.909462 2.561701 1.511476 2.513615 3.995117 11 H 3.878311 3.375174 2.157898 3.410398 4.964099 12 H 3.386375 3.221339 2.105120 2.916067 4.411092 13 H 3.389988 3.809838 1.087132 2.152431 4.287090 14 H 2.147529 1.087943 3.813397 3.388784 2.464198 15 O 4.554342 3.666363 3.807833 4.609207 5.379782 16 C 3.131886 2.996822 2.290603 2.795876 3.877129 17 C 2.766287 2.288427 3.023291 3.096189 3.333528 18 H 3.500825 3.747050 2.531302 2.869073 4.104114 19 H 2.787485 2.565402 3.692211 3.360876 2.988621 20 C 4.268930 3.778741 2.960321 3.916026 5.142520 21 O 5.190462 4.798951 3.419946 4.589929 6.113336 22 C 3.869039 2.909237 3.916588 4.295087 4.504641 23 O 4.538788 3.414043 4.972385 5.221552 5.030530 6 7 8 9 10 6 H 0.000000 7 C 4.020649 0.000000 8 H 4.914701 1.093009 0.000000 9 H 4.582867 1.097912 1.737199 0.000000 10 C 3.483440 1.557770 2.209702 2.181937 0.000000 11 H 4.305641 2.208958 2.369228 2.863129 1.093107 12 H 3.768687 2.182051 2.942590 2.286224 1.098242 13 H 2.473585 3.532942 4.164357 4.260676 2.223567 14 H 4.282818 2.215732 2.516954 2.545668 3.543459 15 O 5.454072 3.259331 2.600142 4.238782 3.441523 16 C 3.377001 3.214732 3.332316 4.296318 2.936136 17 C 3.807612 2.924521 2.915122 3.948599 3.343720 18 H 3.095151 4.099580 4.355173 5.138807 3.588303 19 H 3.893240 3.622429 3.715230 4.531083 4.186488 20 C 4.604302 3.431752 3.176830 4.489066 3.031469 21 O 5.175771 4.231435 3.993218 5.208687 3.472657 22 C 5.139889 3.041497 2.486909 3.998937 3.703535 23 O 6.092304 3.612253 2.890873 4.370305 4.592884 11 12 13 14 15 11 H 0.000000 12 H 1.746468 0.000000 13 H 2.491267 2.608470 0.000000 14 H 4.268584 4.164457 4.883620 0.000000 15 O 3.012258 4.486707 4.265362 4.051168 0.000000 16 C 3.026390 3.968831 2.672667 3.733156 2.335599 17 C 3.626697 4.382483 3.745345 2.678614 2.329357 18 H 3.716448 4.501844 2.579066 4.520871 3.295661 19 H 4.616475 5.149742 4.432436 2.682264 3.307015 20 C 2.587642 4.068492 3.146666 4.457613 1.401753 21 O 2.748876 4.349035 3.245108 5.558214 2.272896 22 C 3.677600 4.760147 4.616187 3.023485 1.398836 23 O 4.595725 5.577141 5.750385 3.136367 2.271901 16 17 18 19 20 16 C 0.000000 17 C 1.401769 0.000000 18 H 1.080588 2.225150 0.000000 19 H 2.223069 1.080259 2.696812 0.000000 20 C 1.480979 2.317939 2.209773 3.329149 0.000000 21 O 2.438617 3.495700 2.810082 4.480869 1.202306 22 C 2.321192 1.478346 3.311326 2.212726 2.277259 23 O 3.497295 2.435878 4.454466 2.803523 3.415166 21 22 23 21 O 0.000000 22 C 3.414677 0.000000 23 O 4.486196 1.202336 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.270414 -0.936732 -0.608701 2 6 0 1.285490 -1.415175 0.253979 3 6 0 1.544209 1.289267 -0.041274 4 6 0 2.394965 0.453094 -0.780217 5 1 0 2.756848 -1.621784 -1.300057 6 1 0 2.965555 0.861624 -1.613709 7 6 0 0.923557 -0.643623 1.505601 8 1 0 -0.099973 -0.869110 1.815779 9 1 0 1.556239 -1.034758 2.313151 10 6 0 1.159285 0.889749 1.364705 11 1 0 0.296007 1.464408 1.710252 12 1 0 1.993876 1.188998 2.012813 13 1 0 1.515455 2.351027 -0.272994 14 1 0 1.068462 -2.481029 0.275800 15 8 0 -2.048149 0.104393 0.395341 16 6 0 -0.370861 0.663158 -1.130932 17 6 0 -0.448789 -0.735338 -1.075306 18 1 0 -0.081286 1.263410 -1.981528 19 1 0 -0.173212 -1.428924 -1.856302 20 6 0 -1.409291 1.191630 -0.216778 21 8 0 -1.714003 2.325011 0.044256 22 6 0 -1.571892 -1.079481 -0.177690 23 8 0 -2.045411 -2.148549 0.102461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1987665 0.8530072 0.6573353 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3969237622 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999129 -0.033484 0.001829 -0.024815 Ang= -4.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678702562 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0093 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 -0.000295816 0.002456653 0.000635170 2 6 -0.000450458 0.000072271 -0.000984822 3 6 0.004822088 -0.003747672 -0.007457788 4 6 -0.006092339 0.002076846 0.005680484 5 1 0.000192376 0.001077810 -0.000190389 6 1 -0.000502623 -0.001870827 0.000589222 7 6 0.000762863 -0.000233839 0.000948731 8 1 0.000058297 0.000103111 0.000273947 9 1 0.000588613 0.000282624 -0.000208471 10 6 0.000352614 -0.001134907 0.000387885 11 1 -0.000408422 0.000007639 -0.000243550 12 1 -0.000043836 0.000030166 0.000098559 13 1 0.000068922 0.000233032 0.000811179 14 1 -0.000160559 0.000243101 -0.000220175 15 8 -0.000168883 0.001048011 -0.000191262 16 6 0.000204930 -0.001048443 0.000160413 17 6 -0.000080171 0.001781748 -0.000503900 18 1 0.000975087 -0.000915567 -0.000201145 19 1 -0.000203440 0.000638811 -0.000362083 20 6 -0.000401858 -0.000499316 0.000556584 21 8 -0.000113257 -0.000151902 -0.000469593 22 6 0.001014956 -0.000619668 0.000989813 23 8 -0.000119084 0.000170321 -0.000098809 ------------------------------------------------------------------- Cartesian Forces: Max 0.007457788 RMS 0.001685400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008420947 RMS 0.000875642 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 18 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03325 0.00142 0.00213 0.00570 0.00777 Eigenvalues --- 0.00997 0.01120 0.01541 0.01966 0.02317 Eigenvalues --- 0.02345 0.02420 0.02547 0.03141 0.03214 Eigenvalues --- 0.03483 0.03638 0.04028 0.04068 0.04197 Eigenvalues --- 0.04329 0.04378 0.04678 0.05049 0.06100 Eigenvalues --- 0.06353 0.06881 0.07051 0.07884 0.08625 Eigenvalues --- 0.09856 0.10131 0.10724 0.11281 0.11739 Eigenvalues --- 0.14302 0.14412 0.17131 0.18043 0.19615 Eigenvalues --- 0.20730 0.21522 0.24095 0.24529 0.24907 Eigenvalues --- 0.25079 0.26812 0.28071 0.28108 0.28438 Eigenvalues --- 0.28977 0.29070 0.29317 0.29485 0.29571 Eigenvalues --- 0.29636 0.29786 0.29902 0.30210 0.34810 Eigenvalues --- 0.35708 0.75131 0.75990 Eigenvectors required to have negative eigenvalues: R6 R10 D1 D71 D30 1 -0.61661 -0.58703 -0.12889 0.11854 0.11401 D4 D73 D80 R19 D67 1 -0.11270 -0.11223 -0.11186 0.11112 -0.10564 RFO step: Lambda0=3.094125482D-06 Lambda=-1.24524449D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05702937 RMS(Int)= 0.00119352 Iteration 2 RMS(Cart)= 0.00154608 RMS(Int)= 0.00029936 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00029936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63425 -0.00133 0.00000 -0.02002 -0.01995 2.61430 R2 2.65676 -0.00322 0.00000 -0.00903 -0.00883 2.64793 R3 2.05615 -0.00034 0.00000 -0.00166 -0.00166 2.05449 R4 2.86145 -0.00025 0.00000 0.00246 0.00250 2.86395 R5 2.05592 -0.00019 0.00000 -0.00036 -0.00036 2.05556 R6 4.32450 -0.00022 0.00000 0.03691 0.03672 4.36122 R7 2.65169 -0.00842 0.00000 -0.04221 -0.04209 2.60960 R8 2.85628 0.00077 0.00000 0.00875 0.00877 2.86504 R9 2.05438 0.00014 0.00000 0.00158 0.00158 2.05596 R10 4.32861 -0.00064 0.00000 -0.04596 -0.04592 4.28269 R11 2.05900 -0.00159 0.00000 -0.00559 -0.00559 2.05341 R12 2.06549 -0.00002 0.00000 0.00008 0.00008 2.06557 R13 2.07475 0.00006 0.00000 -0.00006 -0.00006 2.07470 R14 2.94376 -0.00088 0.00000 0.00091 0.00098 2.94473 R15 2.06567 0.00027 0.00000 0.00095 0.00095 2.06662 R16 2.07538 0.00004 0.00000 -0.00057 -0.00057 2.07481 R17 2.64893 -0.00065 0.00000 -0.00659 -0.00648 2.64245 R18 2.64342 0.00046 0.00000 0.00700 0.00728 2.65070 R19 2.64896 -0.00241 0.00000 -0.00755 -0.00806 2.64090 R20 2.04202 -0.00019 0.00000 -0.00098 -0.00098 2.04104 R21 2.79864 0.00018 0.00000 -0.00083 -0.00103 2.79761 R22 2.04139 -0.00013 0.00000 -0.00071 -0.00071 2.04069 R23 2.79367 0.00006 0.00000 -0.00044 -0.00037 2.79330 R24 2.27203 -0.00024 0.00000 -0.00019 -0.00019 2.27184 R25 2.27209 -0.00013 0.00000 -0.00082 -0.00082 2.27127 A1 2.06848 -0.00005 0.00000 0.00477 0.00457 2.07305 A2 2.08633 0.00112 0.00000 0.01170 0.01182 2.09816 A3 2.10051 -0.00109 0.00000 -0.01454 -0.01455 2.08596 A4 2.10080 -0.00089 0.00000 -0.01072 -0.01078 2.09002 A5 2.08244 0.00078 0.00000 0.01046 0.01053 2.09296 A6 1.64488 -0.00090 0.00000 0.00654 0.00615 1.65104 A7 2.02076 0.00001 0.00000 0.00196 0.00201 2.02277 A8 1.71896 0.00126 0.00000 -0.00800 -0.00818 1.71078 A9 1.72290 -0.00013 0.00000 -0.00287 -0.00248 1.72041 A10 2.07916 -0.00051 0.00000 -0.00196 -0.00204 2.07712 A11 2.07805 0.00046 0.00000 0.01108 0.01109 2.08914 A12 1.66443 -0.00013 0.00000 0.00220 0.00210 1.66654 A13 2.03721 -0.00018 0.00000 -0.01230 -0.01219 2.02502 A14 1.72879 0.00070 0.00000 0.00852 0.00817 1.73696 A15 1.71474 -0.00005 0.00000 -0.00320 -0.00285 1.71189 A16 2.06137 0.00199 0.00000 0.00973 0.00962 2.07098 A17 2.10642 -0.00223 0.00000 -0.02142 -0.02140 2.08502 A18 2.09083 0.00025 0.00000 0.01197 0.01201 2.10285 A19 1.93187 0.00037 0.00000 0.00254 0.00271 1.93459 A20 1.86368 0.00037 0.00000 -0.00280 -0.00269 1.86099 A21 1.97211 -0.00100 0.00000 -0.00405 -0.00452 1.96759 A22 1.83113 -0.00002 0.00000 0.00467 0.00460 1.83573 A23 1.95028 0.00017 0.00000 0.00040 0.00047 1.95074 A24 1.90710 0.00019 0.00000 -0.00030 -0.00010 1.90700 A25 1.96368 0.00002 0.00000 0.00314 0.00262 1.96630 A26 1.93501 0.00014 0.00000 0.00097 0.00112 1.93613 A27 1.85812 -0.00019 0.00000 -0.00535 -0.00518 1.85294 A28 1.94914 -0.00009 0.00000 0.00185 0.00193 1.95107 A29 1.90692 0.00004 0.00000 -0.00153 -0.00131 1.90561 A30 1.84456 0.00008 0.00000 0.00030 0.00022 1.84478 A31 1.89904 -0.00034 0.00000 -0.00194 -0.00224 1.89680 A32 1.87580 -0.00011 0.00000 0.00478 0.00380 1.87960 A33 1.56937 -0.00002 0.00000 0.01328 0.01373 1.58311 A34 1.76710 0.00024 0.00000 -0.01485 -0.01416 1.75294 A35 2.21470 -0.00058 0.00000 -0.01266 -0.01237 2.20234 A36 1.86767 0.00020 0.00000 0.00390 0.00347 1.87114 A37 2.06641 0.00035 0.00000 0.00585 0.00598 2.07239 A38 1.85178 -0.00007 0.00000 0.00216 0.00092 1.85270 A39 1.60669 0.00034 0.00000 -0.01485 -0.01446 1.59223 A40 1.72530 -0.00041 0.00000 0.00327 0.00404 1.72934 A41 2.21141 -0.00070 0.00000 -0.00290 -0.00262 2.20879 A42 1.87399 0.00043 0.00000 -0.00044 -0.00077 1.87322 A43 2.07523 0.00032 0.00000 0.00950 0.00954 2.08476 A44 1.88845 0.00005 0.00000 -0.00200 -0.00278 1.88567 A45 2.11864 0.00010 0.00000 0.00389 0.00425 2.12289 A46 2.27589 -0.00015 0.00000 -0.00168 -0.00131 2.27457 A47 1.88637 -0.00032 0.00000 -0.00136 -0.00174 1.88464 A48 2.12114 0.00007 0.00000 -0.00202 -0.00186 2.11929 A49 2.27530 0.00026 0.00000 0.00364 0.00381 2.27911 D1 -0.60624 -0.00057 0.00000 -0.00445 -0.00457 -0.61082 D2 2.96974 -0.00035 0.00000 -0.00941 -0.00967 2.96007 D3 1.18130 0.00017 0.00000 -0.01204 -0.01262 1.16868 D4 2.78578 -0.00033 0.00000 -0.01085 -0.01080 2.77498 D5 0.07857 -0.00010 0.00000 -0.01581 -0.01590 0.06268 D6 -1.70986 0.00042 0.00000 -0.01843 -0.01885 -1.72871 D7 0.03223 -0.00015 0.00000 -0.02078 -0.02085 0.01138 D8 -2.87257 -0.00024 0.00000 -0.02383 -0.02364 -2.89621 D9 2.92129 -0.00008 0.00000 -0.01042 -0.01078 2.91051 D10 0.01649 -0.00016 0.00000 -0.01347 -0.01358 0.00291 D11 2.69922 -0.00024 0.00000 0.03864 0.03843 2.73765 D12 -1.60028 0.00013 0.00000 0.04387 0.04372 -1.55655 D13 0.49687 0.00002 0.00000 0.03922 0.03915 0.53603 D14 -0.86212 -0.00026 0.00000 0.04561 0.04554 -0.81658 D15 1.12157 0.00011 0.00000 0.05084 0.05083 1.17240 D16 -3.06446 0.00000 0.00000 0.04620 0.04626 -3.01820 D17 0.95334 0.00027 0.00000 0.03858 0.03886 0.99220 D18 2.93702 0.00064 0.00000 0.04381 0.04416 2.98118 D19 -1.24901 0.00053 0.00000 0.03917 0.03959 -1.20942 D20 -1.10915 0.00115 0.00000 0.07679 0.07663 -1.03252 D21 1.14687 0.00051 0.00000 0.06830 0.06835 1.21521 D22 -3.04763 0.00085 0.00000 0.07546 0.07570 -2.97193 D23 1.01274 0.00027 0.00000 0.06580 0.06543 1.07817 D24 -3.01443 -0.00037 0.00000 0.05731 0.05715 -2.95727 D25 -0.92574 -0.00003 0.00000 0.06447 0.06451 -0.86123 D26 3.07030 0.00057 0.00000 0.06511 0.06489 3.13518 D27 -0.95687 -0.00007 0.00000 0.05662 0.05660 -0.90026 D28 1.13182 0.00027 0.00000 0.06378 0.06396 1.19578 D29 0.62099 0.00051 0.00000 0.00600 0.00602 0.62702 D30 -2.75521 0.00025 0.00000 0.00434 0.00417 -2.75104 D31 -2.97477 -0.00007 0.00000 -0.00481 -0.00468 -2.97945 D32 -0.06779 -0.00033 0.00000 -0.00647 -0.00653 -0.07433 D33 -1.18521 -0.00011 0.00000 -0.00480 -0.00429 -1.18950 D34 1.72177 -0.00037 0.00000 -0.00646 -0.00614 1.71563 D35 -0.66799 -0.00013 0.00000 0.03525 0.03529 -0.63270 D36 -2.86478 -0.00014 0.00000 0.02961 0.02980 -2.83498 D37 1.42037 -0.00020 0.00000 0.03173 0.03185 1.45222 D38 2.91736 0.00026 0.00000 0.03991 0.03976 2.95712 D39 0.72057 0.00026 0.00000 0.03427 0.03427 0.75484 D40 -1.27746 0.00020 0.00000 0.03639 0.03632 -1.24115 D41 1.10127 -0.00001 0.00000 0.04241 0.04211 1.14338 D42 -1.09552 -0.00001 0.00000 0.03677 0.03661 -1.05891 D43 -3.09356 -0.00008 0.00000 0.03890 0.03866 -3.05489 D44 0.92968 -0.00049 0.00000 0.05888 0.05915 0.98883 D45 -1.32128 0.00018 0.00000 0.06597 0.06588 -1.25540 D46 2.88520 -0.00021 0.00000 0.05857 0.05830 2.94350 D47 -1.17631 -0.00008 0.00000 0.05864 0.05904 -1.11727 D48 2.85590 0.00059 0.00000 0.06573 0.06578 2.92168 D49 0.77921 0.00021 0.00000 0.05833 0.05820 0.83740 D50 3.03175 -0.00006 0.00000 0.07016 0.07047 3.10222 D51 0.78079 0.00061 0.00000 0.07724 0.07720 0.85799 D52 -1.29591 0.00023 0.00000 0.06985 0.06962 -1.22629 D53 0.11666 -0.00040 0.00000 -0.05362 -0.05358 0.06308 D54 2.30578 -0.00027 0.00000 -0.04840 -0.04848 2.25731 D55 -1.94313 -0.00020 0.00000 -0.04789 -0.04788 -1.99102 D56 -2.07581 -0.00023 0.00000 -0.05413 -0.05402 -2.12984 D57 0.11331 -0.00011 0.00000 -0.04891 -0.04892 0.06439 D58 2.14758 -0.00003 0.00000 -0.04841 -0.04832 2.09925 D59 2.18878 -0.00043 0.00000 -0.05989 -0.05986 2.12892 D60 -1.90528 -0.00030 0.00000 -0.05467 -0.05475 -1.96004 D61 0.12899 -0.00023 0.00000 -0.05417 -0.05416 0.07482 D62 -0.10517 0.00000 0.00000 -0.04957 -0.04914 -0.15431 D63 3.05615 -0.00006 0.00000 -0.05928 -0.05879 2.99737 D64 0.13236 -0.00026 0.00000 0.01599 0.01570 0.14806 D65 -3.03546 0.00013 0.00000 0.02547 0.02500 -3.01046 D66 0.09845 0.00028 0.00000 -0.07168 -0.07178 0.02667 D67 -1.73719 0.00023 0.00000 -0.05211 -0.05190 -1.78909 D68 1.93032 -0.00004 0.00000 -0.06734 -0.06720 1.86312 D69 1.90591 -0.00013 0.00000 -0.05612 -0.05643 1.84948 D70 0.07027 -0.00018 0.00000 -0.03654 -0.03655 0.03372 D71 -2.54541 -0.00045 0.00000 -0.05178 -0.05184 -2.59725 D72 -1.78770 -0.00003 0.00000 -0.05859 -0.05886 -1.84656 D73 2.65985 -0.00008 0.00000 -0.03902 -0.03898 2.62087 D74 0.04417 -0.00035 0.00000 -0.05425 -0.05428 -0.01011 D75 -1.92641 0.00021 0.00000 0.06502 0.06590 -1.86050 D76 1.19307 0.00028 0.00000 0.07600 0.07676 1.26983 D77 0.03529 0.00025 0.00000 0.06548 0.06540 0.10069 D78 -3.12842 0.00033 0.00000 0.07645 0.07625 -3.05216 D79 2.67992 0.00001 0.00000 0.05643 0.05643 2.73635 D80 -0.48379 0.00008 0.00000 0.06740 0.06728 -0.41650 D81 1.81130 0.00025 0.00000 0.02924 0.02828 1.83958 D82 -1.30095 -0.00018 0.00000 0.01876 0.01795 -1.28300 D83 -0.10938 0.00036 0.00000 0.02575 0.02592 -0.08346 D84 3.06156 -0.00006 0.00000 0.01527 0.01559 3.07715 D85 -2.77328 0.00048 0.00000 0.01600 0.01592 -2.75736 D86 0.39766 0.00005 0.00000 0.00552 0.00559 0.40326 Item Value Threshold Converged? Maximum Force 0.008421 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 0.279204 0.001800 NO RMS Displacement 0.056979 0.001200 NO Predicted change in Energy=-7.496312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455074 -0.759475 -0.537333 2 6 0 1.483545 -1.421384 0.191972 3 6 0 1.536061 1.307141 0.244310 4 6 0 2.477356 0.641407 -0.515795 5 1 0 3.035883 -1.292972 -1.285680 6 1 0 3.073028 1.177802 -1.249413 7 6 0 1.019358 -0.851498 1.517343 8 1 0 0.019720 -1.215407 1.768446 9 1 0 1.679738 -1.270336 2.287939 10 6 0 1.096724 0.704163 1.564160 11 1 0 0.155865 1.147383 1.902270 12 1 0 1.849946 1.005829 2.303845 13 1 0 1.438616 2.387209 0.156956 14 1 0 1.339620 -2.491264 0.058361 15 8 0 -1.941348 -0.005107 0.367152 16 6 0 -0.235015 0.722207 -1.043040 17 6 0 -0.267968 -0.673239 -1.111366 18 1 0 0.094776 1.391269 -1.824159 19 1 0 0.057163 -1.284449 -1.940138 20 6 0 -1.352869 1.144440 -0.169083 21 8 0 -1.753583 2.244312 0.104798 22 6 0 -1.395412 -1.128662 -0.270900 23 8 0 -1.833420 -2.231687 -0.081009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383430 0.000000 3 C 2.393000 2.729532 0.000000 4 C 1.401224 2.396602 1.380941 0.000000 5 H 1.087190 2.147020 3.369113 2.155573 0.000000 6 H 2.154522 3.370432 2.147139 1.086618 2.471319 7 C 2.508275 1.515536 2.558772 2.913447 3.481122 8 H 3.384588 2.161130 3.314442 3.834774 4.293127 9 H 2.973934 2.110542 3.292484 3.485954 3.822354 10 C 2.898900 2.559391 1.516115 2.497258 3.983776 11 H 3.856700 3.359527 2.163168 3.390040 4.940937 12 H 3.399231 3.238151 2.104993 2.911497 4.424435 13 H 3.378882 3.809019 1.087968 2.139953 4.263355 14 H 2.144338 1.087755 3.808024 3.381971 2.473794 15 O 4.551450 3.710313 3.718798 4.552200 5.400304 16 C 3.112507 3.012256 2.266303 2.764322 3.849493 17 C 2.784225 2.307858 3.002379 3.101581 3.365989 18 H 3.442764 3.728871 2.522487 2.819716 4.018111 19 H 2.827267 2.568892 3.698011 3.405145 3.049780 20 C 4.273281 3.841752 2.922889 3.878644 5.142851 21 O 5.210361 4.891209 3.423377 4.566759 6.114310 22 C 3.877310 2.930585 3.846052 4.265144 4.548973 23 O 4.557063 3.425400 4.897197 5.198702 5.103188 6 7 8 9 10 6 H 0.000000 7 C 3.998819 0.000000 8 H 4.915039 1.093050 0.000000 9 H 4.521890 1.097882 1.740273 0.000000 10 C 3.470779 1.558287 2.210525 2.182294 0.000000 11 H 4.294633 2.211179 2.370490 2.883799 1.093608 12 H 3.761801 2.181312 2.927502 2.282576 1.097943 13 H 2.472214 3.537747 4.193925 4.239913 2.220306 14 H 4.263452 2.218114 2.508852 2.564637 3.540789 15 O 5.399678 3.287111 2.697080 4.289813 3.341523 16 C 3.345640 3.256618 3.423987 4.328039 2.927687 17 C 3.821997 2.932422 2.944491 3.962999 3.304249 18 H 3.040705 4.129224 4.439279 5.148358 3.599545 19 H 3.954139 3.614892 3.709416 4.528751 4.161174 20 C 4.555962 3.529201 3.347670 4.589641 3.032900 21 O 5.125184 4.389592 4.228709 5.376481 3.553315 22 C 5.122911 3.017574 2.483759 4.003034 3.596865 23 O 6.087940 3.549366 2.808458 4.344927 4.462235 11 12 13 14 15 11 H 0.000000 12 H 1.746771 0.000000 13 H 2.495745 2.585833 0.000000 14 H 4.247473 4.187158 4.880474 0.000000 15 O 2.843083 4.375692 4.146266 4.128084 0.000000 16 C 3.001401 3.953371 2.648257 3.744190 2.330064 17 C 3.546308 4.355284 3.726582 2.694034 2.330798 18 H 3.734901 4.502177 2.592802 4.490833 3.301138 19 H 4.548368 5.144982 4.448290 2.663663 3.309736 20 C 2.562575 4.048779 3.072974 4.529854 1.398325 21 O 2.842560 4.399439 3.195822 5.656478 2.272437 22 C 3.508491 4.660227 4.536092 3.073353 1.402688 23 O 4.394174 5.453093 5.665426 3.186689 2.273797 16 17 18 19 20 16 C 0.000000 17 C 1.397506 0.000000 18 H 1.080071 2.214012 0.000000 19 H 2.217390 1.079884 2.678494 0.000000 20 C 1.480432 2.317081 2.212663 3.320290 0.000000 21 O 2.437291 3.492594 2.804459 4.462367 1.202207 22 C 2.316989 1.478149 3.314110 2.218243 2.275779 23 O 3.493693 2.437425 4.458959 2.815658 3.411292 21 22 23 21 O 0.000000 22 C 3.412681 0.000000 23 O 4.480565 1.201904 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330150 -0.733238 -0.679448 2 6 0 1.407304 -1.374689 0.127258 3 6 0 1.426547 1.354050 0.064315 4 6 0 2.335075 0.667479 -0.716836 5 1 0 2.877603 -1.291160 -1.435093 6 1 0 2.884046 1.179227 -1.502638 7 6 0 1.006297 -0.754999 1.450900 8 1 0 0.026200 -1.119036 1.769718 9 1 0 1.711919 -1.133970 2.201783 10 6 0 1.065519 0.802014 1.429422 11 1 0 0.138072 1.248635 1.798677 12 1 0 1.852716 1.142600 2.114843 13 1 0 1.310399 2.428385 -0.062123 14 1 0 1.270636 -2.450736 0.045684 15 8 0 -2.021923 0.010005 0.426329 16 6 0 -0.402188 0.696387 -1.101590 17 6 0 -0.420310 -0.700973 -1.110539 18 1 0 -0.122960 1.335774 -1.926072 19 1 0 -0.131379 -1.342705 -1.929594 20 6 0 -1.477789 1.142509 -0.187404 21 8 0 -1.877939 2.248409 0.061927 22 6 0 -1.495690 -1.133193 -0.193114 23 8 0 -1.908482 -2.232051 0.065124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1999653 0.8563564 0.6597529 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6294177540 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.58D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999187 -0.027797 -0.000892 -0.029197 Ang= -4.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678994430 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0091 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 0.004349174 -0.000339618 -0.003052238 2 6 -0.004886298 -0.003018475 0.004067944 3 6 -0.006293247 0.005400156 0.005428014 4 6 0.006502853 -0.001996569 -0.003916193 5 1 -0.000134276 -0.000287623 -0.000544676 6 1 0.000004033 0.000549821 -0.000859924 7 6 0.000348369 0.000155488 0.000228974 8 1 0.000012358 -0.000105938 0.000198312 9 1 0.000301019 0.000135261 -0.000108898 10 6 0.000249925 -0.000330086 -0.000287643 11 1 -0.000044574 -0.000283116 -0.000088575 12 1 -0.000318348 0.000086899 0.000195107 13 1 0.000218906 -0.000193227 0.000257007 14 1 0.000261553 0.000117475 -0.000156538 15 8 -0.000897780 -0.000564690 -0.000839002 16 6 -0.000151637 0.000512241 -0.001818955 17 6 -0.000470259 0.000158841 0.000430169 18 1 0.000011488 -0.000117966 -0.000371159 19 1 0.000079563 -0.000049625 -0.000045858 20 6 -0.000045897 0.000209629 0.000504070 21 8 0.000612310 -0.000249871 0.000453161 22 6 0.000089567 0.000275588 0.000090081 23 8 0.000201199 -0.000064596 0.000236820 ------------------------------------------------------------------- Cartesian Forces: Max 0.006502853 RMS 0.001893667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008327806 RMS 0.000887395 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 25 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03256 -0.00115 0.00138 0.00572 0.00903 Eigenvalues --- 0.00978 0.01089 0.01342 0.01939 0.02322 Eigenvalues --- 0.02378 0.02427 0.02601 0.03142 0.03240 Eigenvalues --- 0.03522 0.03646 0.04020 0.04067 0.04178 Eigenvalues --- 0.04356 0.04424 0.04687 0.05031 0.06120 Eigenvalues --- 0.06330 0.06881 0.07071 0.07896 0.08724 Eigenvalues --- 0.10030 0.10126 0.10757 0.11260 0.11768 Eigenvalues --- 0.14419 0.14541 0.17199 0.18076 0.19613 Eigenvalues --- 0.20726 0.21515 0.24140 0.24735 0.25016 Eigenvalues --- 0.25244 0.26975 0.28106 0.28436 0.28478 Eigenvalues --- 0.28984 0.29080 0.29324 0.29483 0.29566 Eigenvalues --- 0.29641 0.29802 0.29904 0.30487 0.35040 Eigenvalues --- 0.35777 0.75130 0.75993 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D80 D73 1 -0.62567 -0.55948 0.15145 -0.12947 -0.12866 D1 D79 R19 D85 D30 1 -0.12861 -0.12442 0.11543 0.10532 0.10421 RFO step: Lambda0=2.333861193D-05 Lambda=-1.82092765D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.890 Iteration 1 RMS(Cart)= 0.08813144 RMS(Int)= 0.00329249 Iteration 2 RMS(Cart)= 0.00469735 RMS(Int)= 0.00089929 Iteration 3 RMS(Cart)= 0.00000780 RMS(Int)= 0.00089928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61430 0.00567 0.00000 0.04293 0.04339 2.65770 R2 2.64793 0.00175 0.00000 -0.00259 -0.00280 2.64513 R3 2.05449 0.00044 0.00000 0.00158 0.00158 2.05607 R4 2.86395 0.00038 0.00000 -0.01367 -0.01387 2.85008 R5 2.05556 -0.00013 0.00000 -0.00176 -0.00176 2.05380 R6 4.36122 0.00086 0.00000 0.10445 0.10446 4.46568 R7 2.60960 0.00833 0.00000 0.07658 0.07591 2.68551 R8 2.86504 0.00041 0.00000 0.00111 0.00225 2.86729 R9 2.05596 -0.00023 0.00000 -0.00187 -0.00187 2.05409 R10 4.28269 0.00084 0.00000 -0.21848 -0.21901 4.06368 R11 2.05341 0.00085 0.00000 0.00222 0.00222 2.05563 R12 2.06557 0.00007 0.00000 0.00256 0.00256 2.06812 R13 2.07470 0.00005 0.00000 0.00143 0.00143 2.07612 R14 2.94473 0.00068 0.00000 0.00321 0.00442 2.94916 R15 2.06662 -0.00010 0.00000 0.00076 0.00076 2.06738 R16 2.07481 -0.00006 0.00000 -0.00188 -0.00188 2.07293 R17 2.64245 0.00013 0.00000 -0.01376 -0.01394 2.62851 R18 2.65070 -0.00054 0.00000 0.00445 0.00433 2.65502 R19 2.64090 0.00109 0.00000 0.02512 0.02419 2.66509 R20 2.04104 0.00020 0.00000 0.00130 0.00130 2.04234 R21 2.79761 0.00036 0.00000 0.01524 0.01527 2.81288 R22 2.04069 0.00009 0.00000 -0.00043 -0.00043 2.04026 R23 2.79330 0.00002 0.00000 -0.01068 -0.01060 2.78270 R24 2.27184 -0.00033 0.00000 -0.00139 -0.00139 2.27046 R25 2.27127 0.00002 0.00000 0.00079 0.00079 2.27206 A1 2.07305 -0.00060 0.00000 -0.00756 -0.00690 2.06615 A2 2.09816 0.00012 0.00000 0.01104 0.01042 2.10858 A3 2.08596 0.00045 0.00000 0.00480 0.00406 2.09002 A4 2.09002 0.00040 0.00000 0.01327 0.01268 2.10269 A5 2.09296 -0.00074 0.00000 -0.02258 -0.02337 2.06959 A6 1.65104 0.00005 0.00000 -0.01476 -0.01376 1.63728 A7 2.02277 0.00032 0.00000 0.02094 0.02192 2.04469 A8 1.71078 -0.00024 0.00000 -0.01865 -0.02032 1.69047 A9 1.72041 0.00024 0.00000 0.00515 0.00586 1.72627 A10 2.07712 -0.00009 0.00000 -0.00304 -0.00376 2.07335 A11 2.08914 -0.00021 0.00000 -0.01187 -0.01220 2.07694 A12 1.66654 -0.00019 0.00000 0.00366 0.00277 1.66931 A13 2.02502 0.00032 0.00000 -0.00918 -0.00958 2.01545 A14 1.73696 -0.00013 0.00000 0.05559 0.05499 1.79195 A15 1.71189 0.00025 0.00000 -0.00537 -0.00426 1.70763 A16 2.07098 -0.00113 0.00000 -0.01587 -0.01624 2.05474 A17 2.08502 0.00077 0.00000 0.01615 0.01619 2.10120 A18 2.10285 0.00027 0.00000 0.00183 0.00201 2.10485 A19 1.93459 -0.00020 0.00000 -0.00214 -0.00175 1.93284 A20 1.86099 -0.00025 0.00000 0.00288 0.00331 1.86430 A21 1.96759 0.00073 0.00000 -0.00669 -0.00800 1.95959 A22 1.83573 0.00015 0.00000 0.00463 0.00442 1.84015 A23 1.95074 -0.00052 0.00000 0.00380 0.00405 1.95480 A24 1.90700 0.00007 0.00000 -0.00173 -0.00122 1.90578 A25 1.96630 0.00060 0.00000 0.00916 0.00927 1.97558 A26 1.93613 -0.00007 0.00000 0.00014 0.00017 1.93630 A27 1.85294 -0.00009 0.00000 -0.00059 -0.00070 1.85225 A28 1.95107 -0.00050 0.00000 -0.00269 -0.00301 1.94806 A29 1.90561 0.00001 0.00000 -0.00251 -0.00229 1.90332 A30 1.84478 0.00004 0.00000 -0.00436 -0.00436 1.84042 A31 1.89680 -0.00005 0.00000 0.00096 0.00076 1.89756 A32 1.87960 0.00027 0.00000 0.01779 0.01305 1.89265 A33 1.58311 -0.00001 0.00000 0.06784 0.07011 1.65322 A34 1.75294 -0.00045 0.00000 -0.06537 -0.06418 1.68876 A35 2.20234 0.00042 0.00000 -0.01433 -0.01515 2.18719 A36 1.87114 -0.00047 0.00000 -0.01539 -0.01523 1.85591 A37 2.07239 0.00014 0.00000 0.01341 0.01387 2.08626 A38 1.85270 0.00044 0.00000 -0.01326 -0.01673 1.83598 A39 1.59223 -0.00023 0.00000 -0.03839 -0.03718 1.55506 A40 1.72934 -0.00019 0.00000 0.01822 0.02022 1.74956 A41 2.20879 0.00030 0.00000 0.01699 0.01754 2.22633 A42 1.87322 -0.00013 0.00000 0.00295 0.00243 1.87565 A43 2.08476 -0.00018 0.00000 -0.00062 -0.00118 2.08359 A44 1.88567 0.00030 0.00000 0.00754 0.00726 1.89293 A45 2.12289 -0.00007 0.00000 0.00342 0.00345 2.12634 A46 2.27457 -0.00023 0.00000 -0.01114 -0.01107 2.26350 A47 1.88464 0.00041 0.00000 0.00511 0.00499 1.88963 A48 2.11929 -0.00019 0.00000 -0.00775 -0.00776 2.11153 A49 2.27911 -0.00023 0.00000 0.00293 0.00292 2.28203 D1 -0.61082 0.00016 0.00000 0.00523 0.00531 -0.60550 D2 2.96007 0.00014 0.00000 -0.03045 -0.03037 2.92969 D3 1.16868 -0.00001 0.00000 -0.02276 -0.02442 1.14425 D4 2.77498 0.00024 0.00000 -0.03360 -0.03320 2.74178 D5 0.06268 0.00022 0.00000 -0.06928 -0.06888 -0.00620 D6 -1.72871 0.00006 0.00000 -0.06158 -0.06293 -1.79164 D7 0.01138 -0.00021 0.00000 -0.04904 -0.04908 -0.03771 D8 -2.89621 0.00016 0.00000 -0.05919 -0.05871 -2.95492 D9 2.91051 -0.00033 0.00000 -0.00959 -0.01007 2.90044 D10 0.00291 0.00004 0.00000 -0.01973 -0.01969 -0.01678 D11 2.73765 0.00033 0.00000 0.04805 0.04775 2.78540 D12 -1.55655 0.00026 0.00000 0.05403 0.05392 -1.50263 D13 0.53603 0.00061 0.00000 0.04987 0.04992 0.58595 D14 -0.81658 0.00009 0.00000 0.07203 0.07221 -0.74437 D15 1.17240 0.00003 0.00000 0.07802 0.07838 1.25078 D16 -3.01820 0.00037 0.00000 0.07386 0.07438 -2.94383 D17 0.99220 0.00032 0.00000 0.07347 0.07345 1.06565 D18 2.98118 0.00026 0.00000 0.07945 0.07963 3.06081 D19 -1.20942 0.00060 0.00000 0.07529 0.07562 -1.13380 D20 -1.03252 -0.00094 0.00000 0.10152 0.09977 -0.93276 D21 1.21521 -0.00059 0.00000 0.10137 0.10112 1.31633 D22 -2.97193 -0.00084 0.00000 0.09530 0.09460 -2.87733 D23 1.07817 -0.00056 0.00000 0.10867 0.10667 1.18485 D24 -2.95727 -0.00021 0.00000 0.10852 0.10802 -2.84925 D25 -0.86123 -0.00047 0.00000 0.10245 0.10150 -0.75973 D26 3.13518 -0.00023 0.00000 0.12709 0.12579 -3.02221 D27 -0.90026 0.00012 0.00000 0.12695 0.12714 -0.77312 D28 1.19578 -0.00014 0.00000 0.12088 0.12062 1.31640 D29 0.62702 -0.00011 0.00000 0.02938 0.02952 0.65654 D30 -2.75104 -0.00042 0.00000 0.04157 0.04112 -2.70992 D31 -2.97945 0.00004 0.00000 -0.03025 -0.02954 -3.00899 D32 -0.07433 -0.00027 0.00000 -0.01805 -0.01794 -0.09227 D33 -1.18950 0.00018 0.00000 -0.03701 -0.03558 -1.22508 D34 1.71563 -0.00014 0.00000 -0.02481 -0.02398 1.69164 D35 -0.63270 -0.00012 0.00000 0.01856 0.01874 -0.61396 D36 -2.83498 0.00014 0.00000 0.01491 0.01535 -2.81963 D37 1.45222 0.00018 0.00000 0.02031 0.02078 1.47300 D38 2.95712 -0.00014 0.00000 0.07683 0.07653 3.03365 D39 0.75484 0.00013 0.00000 0.07318 0.07314 0.82798 D40 -1.24115 0.00016 0.00000 0.07858 0.07857 -1.16258 D41 1.14338 -0.00045 0.00000 0.05543 0.05439 1.19776 D42 -1.05891 -0.00018 0.00000 0.05178 0.05100 -1.00791 D43 -3.05489 -0.00015 0.00000 0.05718 0.05643 -2.99847 D44 0.98883 0.00081 0.00000 0.13358 0.13479 1.12362 D45 -1.25540 0.00028 0.00000 0.11595 0.11502 -1.14039 D46 2.94350 0.00019 0.00000 0.09513 0.09579 3.03930 D47 -1.11727 0.00097 0.00000 0.12407 0.12521 -0.99206 D48 2.92168 0.00045 0.00000 0.10644 0.10544 3.02712 D49 0.83740 0.00036 0.00000 0.08562 0.08621 0.92362 D50 3.10222 0.00060 0.00000 0.12112 0.12201 -3.05896 D51 0.85799 0.00008 0.00000 0.10349 0.10224 0.96023 D52 -1.22629 -0.00001 0.00000 0.08266 0.08302 -1.14328 D53 0.06308 -0.00007 0.00000 -0.05054 -0.05067 0.01241 D54 2.25731 -0.00010 0.00000 -0.04526 -0.04549 2.21182 D55 -1.99102 -0.00034 0.00000 -0.05377 -0.05399 -2.04500 D56 -2.12984 0.00003 0.00000 -0.04543 -0.04524 -2.17508 D57 0.06439 0.00000 0.00000 -0.04015 -0.04006 0.02434 D58 2.09925 -0.00024 0.00000 -0.04865 -0.04856 2.05070 D59 2.12892 0.00011 0.00000 -0.05226 -0.05229 2.07663 D60 -1.96004 0.00008 0.00000 -0.04698 -0.04711 -2.00714 D61 0.07482 -0.00015 0.00000 -0.05548 -0.05561 0.01922 D62 -0.15431 0.00043 0.00000 -0.00390 -0.00348 -0.15779 D63 2.99737 0.00039 0.00000 0.01374 0.01458 3.01195 D64 0.14806 -0.00027 0.00000 -0.02201 -0.02277 0.12529 D65 -3.01046 -0.00028 0.00000 -0.00570 -0.00684 -3.01730 D66 0.02667 -0.00025 0.00000 -0.13092 -0.13178 -0.10511 D67 -1.78909 -0.00045 0.00000 -0.07677 -0.07620 -1.86529 D68 1.86312 -0.00034 0.00000 -0.11478 -0.11508 1.74804 D69 1.84948 0.00019 0.00000 -0.03235 -0.03411 1.81537 D70 0.03372 -0.00001 0.00000 0.02180 0.02146 0.05518 D71 -2.59725 0.00010 0.00000 -0.01621 -0.01742 -2.61467 D72 -1.84656 0.00035 0.00000 -0.05783 -0.05836 -1.90492 D73 2.62087 0.00015 0.00000 -0.00368 -0.00279 2.61808 D74 -0.01011 0.00026 0.00000 -0.04169 -0.04166 -0.05177 D75 -1.86050 -0.00041 0.00000 0.04186 0.04408 -1.81642 D76 1.26983 -0.00037 0.00000 0.02229 0.02427 1.29409 D77 0.10069 -0.00045 0.00000 0.02949 0.02912 0.12981 D78 -3.05216 -0.00041 0.00000 0.00992 0.00930 -3.04286 D79 2.73635 -0.00017 0.00000 -0.00318 -0.00354 2.73281 D80 -0.41650 -0.00014 0.00000 -0.02276 -0.02335 -0.43986 D81 1.83958 0.00035 0.00000 0.03463 0.03216 1.87174 D82 -1.28300 0.00036 0.00000 0.01644 0.01428 -1.26872 D83 -0.08346 -0.00001 0.00000 0.04105 0.04167 -0.04179 D84 3.07715 0.00000 0.00000 0.02287 0.02379 3.10094 D85 -2.75736 -0.00008 0.00000 0.00024 0.00018 -2.75718 D86 0.40326 -0.00007 0.00000 -0.01794 -0.01770 0.38555 Item Value Threshold Converged? Maximum Force 0.008328 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.302360 0.001800 NO RMS Displacement 0.088741 0.001200 NO Predicted change in Energy=-1.186407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485438 -0.737758 -0.566048 2 6 0 1.537931 -1.452214 0.188752 3 6 0 1.424155 1.274838 0.242032 4 6 0 2.450180 0.660967 -0.526074 5 1 0 3.100575 -1.241294 -1.308916 6 1 0 3.045891 1.246593 -1.222823 7 6 0 1.066165 -0.925067 1.520746 8 1 0 0.108185 -1.375409 1.798572 9 1 0 1.784114 -1.277002 2.274202 10 6 0 1.010671 0.634222 1.553848 11 1 0 0.028802 0.995856 1.873238 12 1 0 1.717030 1.001725 2.308363 13 1 0 1.299549 2.353331 0.188636 14 1 0 1.428341 -2.518690 0.010420 15 8 0 -1.911300 0.140278 0.382401 16 6 0 -0.183558 0.728126 -1.077292 17 6 0 -0.294791 -0.677757 -1.086300 18 1 0 0.168279 1.332317 -1.901434 19 1 0 -0.009323 -1.355487 -1.876777 20 6 0 -1.292054 1.230327 -0.220141 21 8 0 -1.641320 2.358737 -0.000498 22 6 0 -1.407343 -1.038849 -0.191753 23 8 0 -1.882761 -2.110111 0.076486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406393 0.000000 3 C 2.414509 2.729945 0.000000 4 C 1.399740 2.410126 1.421109 0.000000 5 H 1.088024 2.174708 3.398050 2.157418 0.000000 6 H 2.164049 3.398536 2.185549 1.087791 2.489976 7 C 2.530638 1.508196 2.569601 2.936064 3.499402 8 H 3.413115 2.154435 3.343412 3.877595 4.316117 9 H 2.974837 2.107228 3.281946 3.470002 3.817471 10 C 2.924247 2.548471 1.517306 2.529619 4.010072 11 H 3.871768 3.332869 2.164642 3.425189 4.956484 12 H 3.446518 3.247560 2.104778 2.947484 4.475494 13 H 3.395690 3.813004 1.086980 2.167685 4.290418 14 H 2.149765 1.086822 3.800594 3.382632 2.483698 15 O 4.582772 3.804040 3.525931 4.485415 5.467009 16 C 3.087673 3.052913 2.150408 2.691640 3.836378 17 C 2.829122 2.363135 2.920936 3.104979 3.449006 18 H 3.381966 3.741449 2.484951 2.747617 3.946253 19 H 2.885035 2.582587 3.669172 3.455378 3.163379 20 C 4.273459 3.920718 2.755608 3.797641 5.156503 21 O 5.190207 4.966568 3.260490 4.460832 6.095715 22 C 3.922307 2.998382 3.682214 4.228667 4.648695 23 O 4.623566 3.485192 4.735080 5.178448 5.244790 6 7 8 9 10 6 H 0.000000 7 C 4.020273 0.000000 8 H 4.963249 1.094404 0.000000 9 H 4.493305 1.098637 1.744891 0.000000 10 C 3.496715 1.560628 2.216526 2.184010 0.000000 11 H 4.330276 2.211407 2.373769 2.899616 1.094010 12 H 3.780887 2.180939 2.915311 2.279970 1.096948 13 H 2.503357 3.546390 4.232581 4.214701 2.214179 14 H 4.279569 2.225284 2.499478 2.606352 3.535176 15 O 5.326764 3.360965 2.895024 4.386761 3.186563 16 C 3.274039 3.323351 3.574992 4.373189 2.891003 17 C 3.857708 2.951280 2.995262 3.996738 3.224267 18 H 2.957789 4.196821 4.585350 5.182220 3.624353 19 H 4.066055 3.589582 3.677281 4.522521 4.094938 20 C 4.452347 3.638353 3.581303 4.687350 2.967309 21 O 4.969999 4.519738 4.499029 5.488756 3.524627 22 C 5.110543 3.010622 2.524181 4.040179 3.419515 23 O 6.103055 3.490900 2.732990 4.355456 4.252754 11 12 13 14 15 11 H 0.000000 12 H 1.743411 0.000000 13 H 2.509067 2.548406 0.000000 14 H 4.216733 4.213930 4.876980 0.000000 15 O 2.592027 4.197165 3.904446 4.285053 0.000000 16 C 2.970253 3.892269 2.538399 3.784594 2.336956 17 C 3.415342 4.288568 3.654432 2.749729 2.332244 18 H 3.792204 4.497812 2.586626 4.480312 3.310817 19 H 4.426385 5.104130 4.442342 2.642240 3.310395 20 C 2.486337 3.937027 2.853881 4.637761 1.390946 21 O 2.856158 4.295443 2.946949 5.763005 2.267391 22 C 3.235232 4.491796 4.356472 3.204981 1.404979 23 O 4.065640 5.255787 5.482881 3.336869 2.271266 16 17 18 19 20 16 C 0.000000 17 C 1.410305 0.000000 18 H 1.080762 2.217943 0.000000 19 H 2.238521 1.079659 2.693778 0.000000 20 C 1.488514 2.320678 2.229286 3.328104 0.000000 21 O 2.437918 3.494624 2.818110 4.469820 1.201473 22 C 2.324657 1.472540 3.320847 2.212245 2.272281 23 O 3.503439 2.434206 4.468696 2.809709 3.405209 21 22 23 21 O 0.000000 22 C 3.410999 0.000000 23 O 4.476027 1.202321 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.419416 -0.452420 -0.732093 2 6 0 1.584653 -1.296334 0.022176 3 6 0 1.180213 1.397510 0.201712 4 6 0 2.235417 0.931277 -0.628181 5 1 0 3.055553 -0.854977 -1.517633 6 1 0 2.736843 1.606445 -1.318115 7 6 0 1.111516 -0.878747 1.392000 8 1 0 0.219210 -1.441998 1.682278 9 1 0 1.892175 -1.180664 2.103632 10 6 0 0.889864 0.662490 1.496957 11 1 0 -0.111933 0.901369 1.866007 12 1 0 1.581621 1.073793 2.242341 13 1 0 0.938257 2.457218 0.201118 14 1 0 1.583570 -2.360214 -0.199952 15 8 0 -2.005668 -0.099330 0.406221 16 6 0 -0.409836 0.732863 -1.084462 17 6 0 -0.369379 -0.675209 -1.152716 18 1 0 -0.157675 1.405041 -1.892322 19 1 0 -0.043860 -1.284830 -1.982212 20 6 0 -1.531457 1.075541 -0.167830 21 8 0 -1.991254 2.149129 0.114184 22 6 0 -1.400649 -1.191906 -0.237357 23 8 0 -1.747117 -2.318745 -0.001202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1993707 0.8676405 0.6674317 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.2025522692 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.79D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998707 -0.034525 0.005071 -0.036978 Ang= -5.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678106781 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0093 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 -0.004331544 0.002298056 0.006977502 2 6 0.001152907 0.004487496 -0.012161125 3 6 0.006502030 -0.005903408 -0.012701466 4 6 -0.006606145 0.000279773 0.011016199 5 1 -0.001473924 -0.000823389 0.000131737 6 1 -0.001373749 0.000061018 -0.000221928 7 6 0.001112139 0.001642245 0.000583479 8 1 0.000498655 0.000305478 -0.000408043 9 1 0.000020557 0.000089463 0.000120660 10 6 0.001099565 -0.000781827 0.000994499 11 1 0.000873620 -0.000336924 -0.000204625 12 1 0.000218767 0.000081103 0.000153077 13 1 0.000752009 0.000548247 0.000207275 14 1 -0.000022188 -0.000724123 0.001700774 15 8 -0.000181151 0.000490894 -0.000543849 16 6 0.002059196 -0.003845451 0.006350299 17 6 0.003612519 -0.000666594 0.004553142 18 1 -0.002104190 0.000737228 -0.000272208 19 1 -0.000397535 0.001217245 -0.001077192 20 6 -0.000611906 0.002166781 -0.003391971 21 8 -0.000324874 0.001297904 0.000850810 22 6 -0.000690430 -0.001464301 -0.003898120 23 8 0.000215673 -0.001156914 0.001241072 ------------------------------------------------------------------- Cartesian Forces: Max 0.012701466 RMS 0.003416052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012924525 RMS 0.001542021 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 24 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03374 0.00015 0.00065 0.00536 0.00667 Eigenvalues --- 0.01058 0.01185 0.01585 0.01851 0.02353 Eigenvalues --- 0.02383 0.02432 0.02644 0.03158 0.03235 Eigenvalues --- 0.03504 0.03662 0.04012 0.04080 0.04258 Eigenvalues --- 0.04360 0.04518 0.04737 0.05038 0.06030 Eigenvalues --- 0.06333 0.06881 0.07077 0.07891 0.08765 Eigenvalues --- 0.10103 0.10184 0.10907 0.11269 0.11785 Eigenvalues --- 0.14369 0.14506 0.17278 0.18082 0.19619 Eigenvalues --- 0.20729 0.21517 0.24160 0.24793 0.25006 Eigenvalues --- 0.25577 0.26968 0.28105 0.28438 0.28839 Eigenvalues --- 0.29000 0.29146 0.29326 0.29484 0.29565 Eigenvalues --- 0.29637 0.29817 0.29908 0.30930 0.35381 Eigenvalues --- 0.35830 0.75130 0.76021 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D73 D1 1 0.59966 0.58836 -0.13583 0.13186 0.12893 R19 D67 D80 D30 D79 1 -0.11821 0.11623 0.11038 -0.10646 0.10273 RFO step: Lambda0=3.741127152D-04 Lambda=-2.38229318D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04020146 RMS(Int)= 0.00063549 Iteration 2 RMS(Cart)= 0.00082170 RMS(Int)= 0.00024641 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00024641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65770 -0.00918 0.00000 -0.02810 -0.02783 2.62987 R2 2.64513 -0.00357 0.00000 0.00408 0.00416 2.64929 R3 2.05607 -0.00054 0.00000 -0.00076 -0.00076 2.05531 R4 2.85008 -0.00034 0.00000 0.00873 0.00859 2.85867 R5 2.05380 0.00043 0.00000 0.00111 0.00111 2.05491 R6 4.46568 -0.00320 0.00000 -0.06360 -0.06369 4.40199 R7 2.68551 -0.01292 0.00000 -0.04668 -0.04687 2.63864 R8 2.86729 -0.00021 0.00000 -0.00203 -0.00172 2.86557 R9 2.05409 0.00045 0.00000 0.00123 0.00123 2.05533 R10 4.06368 -0.00082 0.00000 0.17382 0.17374 4.23743 R11 2.05563 -0.00058 0.00000 -0.00074 -0.00074 2.05488 R12 2.06812 -0.00066 0.00000 -0.00182 -0.00182 2.06631 R13 2.07612 0.00007 0.00000 -0.00065 -0.00065 2.07547 R14 2.94916 -0.00216 0.00000 -0.00419 -0.00397 2.94519 R15 2.06738 -0.00095 0.00000 -0.00157 -0.00157 2.06581 R16 2.07293 0.00027 0.00000 0.00147 0.00147 2.07440 R17 2.62851 0.00093 0.00000 0.01358 0.01345 2.64196 R18 2.65502 0.00164 0.00000 -0.00111 -0.00116 2.65386 R19 2.66509 -0.00142 0.00000 -0.02107 -0.02127 2.64382 R20 2.04234 -0.00006 0.00000 -0.00032 -0.00032 2.04202 R21 2.81288 -0.00036 0.00000 -0.01077 -0.01079 2.80210 R22 2.04026 -0.00008 0.00000 0.00067 0.00067 2.04093 R23 2.78270 -0.00100 0.00000 0.00576 0.00584 2.78854 R24 2.27046 0.00147 0.00000 0.00090 0.00090 2.27135 R25 2.27206 0.00122 0.00000 0.00013 0.00013 2.27219 A1 2.06615 0.00140 0.00000 0.00542 0.00592 2.07207 A2 2.10858 -0.00211 0.00000 -0.01302 -0.01345 2.09513 A3 2.09002 0.00060 0.00000 0.00148 0.00091 2.09093 A4 2.10269 -0.00194 0.00000 -0.01553 -0.01583 2.08687 A5 2.06959 0.00158 0.00000 0.01611 0.01574 2.08533 A6 1.63728 0.00000 0.00000 0.01508 0.01566 1.65294 A7 2.04469 -0.00011 0.00000 -0.01119 -0.01100 2.03368 A8 1.69047 0.00158 0.00000 0.01643 0.01612 1.70659 A9 1.72627 -0.00042 0.00000 -0.00425 -0.00423 1.72204 A10 2.07335 -0.00110 0.00000 0.00133 0.00089 2.07425 A11 2.07694 0.00050 0.00000 0.01224 0.01215 2.08909 A12 1.66931 0.00045 0.00000 -0.00217 -0.00264 1.66667 A13 2.01545 -0.00002 0.00000 0.00503 0.00482 2.02027 A14 1.79195 0.00089 0.00000 -0.04466 -0.04449 1.74746 A15 1.70763 -0.00008 0.00000 0.01048 0.01056 1.71819 A16 2.05474 0.00183 0.00000 0.01220 0.01220 2.06694 A17 2.10120 -0.00045 0.00000 -0.01116 -0.01143 2.08978 A18 2.10485 -0.00157 0.00000 -0.00847 -0.00881 2.09605 A19 1.93284 0.00004 0.00000 -0.00066 -0.00062 1.93222 A20 1.86430 0.00040 0.00000 -0.00425 -0.00416 1.86014 A21 1.95959 -0.00071 0.00000 0.00747 0.00727 1.96686 A22 1.84015 -0.00005 0.00000 0.00084 0.00081 1.84096 A23 1.95480 0.00047 0.00000 -0.00317 -0.00310 1.95170 A24 1.90578 -0.00011 0.00000 -0.00076 -0.00071 1.90507 A25 1.97558 -0.00081 0.00000 -0.00291 -0.00263 1.97294 A26 1.93630 0.00039 0.00000 -0.00032 -0.00039 1.93591 A27 1.85225 0.00015 0.00000 0.00186 0.00175 1.85400 A28 1.94806 0.00011 0.00000 0.00000 -0.00012 1.94795 A29 1.90332 0.00033 0.00000 0.00203 0.00198 1.90530 A30 1.84042 -0.00012 0.00000 -0.00029 -0.00025 1.84017 A31 1.89756 0.00082 0.00000 0.00194 0.00181 1.89938 A32 1.89265 -0.00030 0.00000 -0.00908 -0.01012 1.88253 A33 1.65322 -0.00029 0.00000 -0.04523 -0.04460 1.60862 A34 1.68876 0.00174 0.00000 0.03999 0.04005 1.72881 A35 2.18719 -0.00038 0.00000 0.01261 0.01204 2.19922 A36 1.85591 0.00123 0.00000 0.01355 0.01367 1.86959 A37 2.08626 -0.00146 0.00000 -0.01416 -0.01393 2.07232 A38 1.83598 -0.00054 0.00000 0.01578 0.01510 1.85108 A39 1.55506 0.00015 0.00000 0.01083 0.01110 1.56615 A40 1.74956 0.00124 0.00000 0.00692 0.00729 1.75685 A41 2.22633 -0.00081 0.00000 -0.01457 -0.01452 2.21180 A42 1.87565 0.00069 0.00000 0.00033 0.00007 1.87573 A43 2.08359 -0.00025 0.00000 -0.00171 -0.00208 2.08151 A44 1.89293 -0.00162 0.00000 -0.00869 -0.00876 1.88416 A45 2.12634 0.00047 0.00000 -0.00176 -0.00175 2.12460 A46 2.26350 0.00115 0.00000 0.01072 0.01074 2.27424 A47 1.88963 -0.00116 0.00000 -0.00496 -0.00487 1.88476 A48 2.11153 0.00047 0.00000 0.00571 0.00564 2.11717 A49 2.28203 0.00069 0.00000 -0.00077 -0.00084 2.28119 D1 -0.60550 -0.00121 0.00000 0.00094 0.00099 -0.60452 D2 2.92969 0.00012 0.00000 0.03344 0.03371 2.96340 D3 1.14425 0.00031 0.00000 0.02671 0.02632 1.17058 D4 2.74178 -0.00070 0.00000 0.03445 0.03434 2.77613 D5 -0.00620 0.00063 0.00000 0.06695 0.06706 0.06086 D6 -1.79164 0.00082 0.00000 0.06022 0.05968 -1.73196 D7 -0.03771 -0.00010 0.00000 0.00843 0.00828 -0.02942 D8 -2.95492 0.00102 0.00000 0.04613 0.04605 -2.90887 D9 2.90044 -0.00094 0.00000 -0.02648 -0.02673 2.87371 D10 -0.01678 0.00018 0.00000 0.01122 0.01103 -0.00575 D11 2.78540 0.00029 0.00000 0.00140 0.00133 2.78673 D12 -1.50263 0.00048 0.00000 -0.00027 -0.00032 -1.50295 D13 0.58595 0.00018 0.00000 0.00040 0.00034 0.58628 D14 -0.74437 -0.00064 0.00000 -0.02467 -0.02454 -0.76892 D15 1.25078 -0.00046 0.00000 -0.02635 -0.02619 1.22460 D16 -2.94383 -0.00075 0.00000 -0.02568 -0.02553 -2.96936 D17 1.06565 -0.00027 0.00000 -0.02319 -0.02332 1.04233 D18 3.06081 -0.00008 0.00000 -0.02487 -0.02497 3.03584 D19 -1.13380 -0.00038 0.00000 -0.02420 -0.02431 -1.15811 D20 -0.93276 0.00168 0.00000 -0.03214 -0.03261 -0.96536 D21 1.31633 0.00077 0.00000 -0.04075 -0.04093 1.27540 D22 -2.87733 0.00065 0.00000 -0.03975 -0.04008 -2.91742 D23 1.18485 -0.00005 0.00000 -0.04274 -0.04308 1.14176 D24 -2.84925 -0.00096 0.00000 -0.05134 -0.05141 -2.90066 D25 -0.75973 -0.00108 0.00000 -0.05035 -0.05056 -0.81029 D26 -3.02221 0.00013 0.00000 -0.05125 -0.05151 -3.07372 D27 -0.77312 -0.00078 0.00000 -0.05986 -0.05983 -0.83296 D28 1.31640 -0.00090 0.00000 -0.05886 -0.05898 1.25742 D29 0.65654 0.00154 0.00000 -0.01323 -0.01326 0.64328 D30 -2.70992 0.00057 0.00000 -0.05137 -0.05150 -2.76142 D31 -3.00899 0.00025 0.00000 0.02656 0.02670 -2.98230 D32 -0.09227 -0.00073 0.00000 -0.01158 -0.01155 -0.10381 D33 -1.22508 0.00053 0.00000 0.04019 0.04020 -1.18488 D34 1.69164 -0.00044 0.00000 0.00206 0.00196 1.69360 D35 -0.61396 -0.00076 0.00000 0.01913 0.01917 -0.59479 D36 -2.81963 -0.00059 0.00000 0.02169 0.02172 -2.79791 D37 1.47300 -0.00072 0.00000 0.02117 0.02124 1.49424 D38 3.03365 0.00032 0.00000 -0.02146 -0.02146 3.01219 D39 0.82798 0.00049 0.00000 -0.01890 -0.01891 0.80907 D40 -1.16258 0.00036 0.00000 -0.01942 -0.01939 -1.18196 D41 1.19776 -0.00008 0.00000 -0.01073 -0.01086 1.18691 D42 -1.00791 0.00010 0.00000 -0.00817 -0.00831 -1.01621 D43 -2.99847 -0.00003 0.00000 -0.00869 -0.00878 -3.00725 D44 1.12362 -0.00177 0.00000 -0.06254 -0.06213 1.06149 D45 -1.14039 -0.00108 0.00000 -0.05048 -0.05083 -1.19122 D46 3.03930 0.00018 0.00000 -0.03423 -0.03390 3.00540 D47 -0.99206 -0.00097 0.00000 -0.05199 -0.05186 -1.04392 D48 3.02712 -0.00029 0.00000 -0.03994 -0.04056 2.98656 D49 0.92362 0.00097 0.00000 -0.02369 -0.02363 0.89999 D50 -3.05896 -0.00117 0.00000 -0.04837 -0.04812 -3.10707 D51 0.96023 -0.00048 0.00000 -0.03632 -0.03682 0.92341 D52 -1.14328 0.00078 0.00000 -0.02007 -0.01989 -1.16316 D53 0.01241 -0.00009 0.00000 -0.01345 -0.01351 -0.00110 D54 2.21182 -0.00013 0.00000 -0.01621 -0.01623 2.19559 D55 -2.04500 -0.00001 0.00000 -0.01533 -0.01539 -2.06040 D56 -2.17508 0.00004 0.00000 -0.01594 -0.01595 -2.19102 D57 0.02434 0.00001 0.00000 -0.01870 -0.01867 0.00567 D58 2.05070 0.00013 0.00000 -0.01782 -0.01783 2.03287 D59 2.07663 -0.00011 0.00000 -0.01463 -0.01467 2.06196 D60 -2.00714 -0.00014 0.00000 -0.01740 -0.01740 -2.02454 D61 0.01922 -0.00002 0.00000 -0.01651 -0.01656 0.00266 D62 -0.15779 -0.00017 0.00000 0.01284 0.01276 -0.14503 D63 3.01195 -0.00012 0.00000 0.00343 0.00344 3.01539 D64 0.12529 0.00010 0.00000 0.00012 0.00001 0.12531 D65 -3.01730 -0.00005 0.00000 -0.01061 -0.01078 -3.02808 D66 -0.10511 0.00062 0.00000 0.05225 0.05189 -0.05322 D67 -1.86529 0.00121 0.00000 0.03085 0.03099 -1.83431 D68 1.74804 0.00204 0.00000 0.06649 0.06628 1.81432 D69 1.81537 -0.00027 0.00000 -0.00995 -0.01057 1.80480 D70 0.05518 0.00032 0.00000 -0.03135 -0.03148 0.02370 D71 -2.61467 0.00115 0.00000 0.00428 0.00381 -2.61086 D72 -1.90492 -0.00171 0.00000 0.00534 0.00518 -1.89974 D73 2.61808 -0.00112 0.00000 -0.01607 -0.01572 2.60236 D74 -0.05177 -0.00030 0.00000 0.01957 0.01957 -0.03220 D75 -1.81642 -0.00035 0.00000 -0.02865 -0.02848 -1.84490 D76 1.29409 -0.00041 0.00000 -0.01857 -0.01839 1.27570 D77 0.12981 0.00025 0.00000 -0.02060 -0.02054 0.10927 D78 -3.04286 0.00019 0.00000 -0.01052 -0.01045 -3.05331 D79 2.73281 -0.00073 0.00000 0.00351 0.00326 2.73608 D80 -0.43986 -0.00080 0.00000 0.01359 0.01335 -0.42651 D81 1.87174 0.00025 0.00000 0.00660 0.00618 1.87791 D82 -1.26872 0.00042 0.00000 0.01874 0.01834 -1.25039 D83 -0.04179 0.00014 0.00000 -0.01348 -0.01330 -0.05509 D84 3.10094 0.00031 0.00000 -0.00134 -0.00114 3.09979 D85 -2.75718 0.00109 0.00000 0.02289 0.02292 -2.73426 D86 0.38555 0.00126 0.00000 0.03503 0.03508 0.42063 Item Value Threshold Converged? Maximum Force 0.012925 0.000450 NO RMS Force 0.001542 0.000300 NO Maximum Displacement 0.172214 0.001800 NO RMS Displacement 0.040282 0.001200 NO Predicted change in Energy=-1.140601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.470195 -0.746470 -0.553601 2 6 0 1.512150 -1.437789 0.181900 3 6 0 1.498699 1.296724 0.259038 4 6 0 2.477631 0.654496 -0.501822 5 1 0 3.045643 -1.262154 -1.319008 6 1 0 3.063345 1.217812 -1.224348 7 6 0 1.062441 -0.893795 1.519891 8 1 0 0.092973 -1.313597 1.801875 9 1 0 1.773746 -1.271290 2.266744 10 6 0 1.053990 0.664098 1.563443 11 1 0 0.080596 1.052888 1.873912 12 1 0 1.762971 1.007100 2.328098 13 1 0 1.390681 2.377191 0.196864 14 1 0 1.384987 -2.506218 0.024573 15 8 0 -1.953748 0.081664 0.352347 16 6 0 -0.216163 0.717627 -1.064601 17 6 0 -0.287526 -0.679408 -1.087859 18 1 0 0.136734 1.349132 -1.867312 19 1 0 0.015870 -1.328230 -1.896195 20 6 0 -1.335839 1.197865 -0.219373 21 8 0 -1.709498 2.316119 0.014219 22 6 0 -1.417047 -1.079708 -0.226793 23 8 0 -1.869977 -2.166375 0.017644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391665 0.000000 3 C 2.403920 2.735635 0.000000 4 C 1.401943 2.403598 1.396306 0.000000 5 H 1.087621 2.152945 3.380995 2.159625 0.000000 6 H 2.158735 3.381709 2.157494 1.087397 2.481835 7 C 2.510546 1.512742 2.564848 2.913295 3.482546 8 H 3.394272 2.157269 3.342183 3.855775 4.296606 9 H 2.952088 2.107779 3.271274 3.445150 3.804658 10 C 2.911566 2.556659 1.516395 2.508419 3.998207 11 H 3.852362 3.334026 2.162936 3.398323 4.934133 12 H 3.446645 3.262907 2.105880 2.939985 4.482872 13 H 3.389072 3.816943 1.087631 2.153439 4.275699 14 H 2.146782 1.087411 3.811860 3.385421 2.471980 15 O 4.591058 3.788171 3.661211 4.549160 5.439962 16 C 3.101809 3.030949 2.242349 2.752677 3.824087 17 C 2.809796 2.329434 2.984934 3.125513 3.391613 18 H 3.400357 3.722629 2.525681 2.797656 3.947304 19 H 2.857396 2.563071 3.705968 3.454814 3.084969 20 C 4.286962 3.901120 2.876327 3.862328 5.143761 21 O 5.212648 4.949642 3.375149 4.534240 6.098598 22 C 3.915162 2.979169 3.792762 4.272191 4.598024 23 O 4.602123 3.463611 4.837283 5.208536 5.173739 6 7 8 9 10 6 H 0.000000 7 C 3.999168 0.000000 8 H 4.938539 1.093443 0.000000 9 H 4.477323 1.098292 1.744388 0.000000 10 C 3.480789 1.558525 2.211714 2.181377 0.000000 11 H 4.303860 2.208829 2.367613 2.902219 1.093180 12 H 3.788832 2.181133 2.907135 2.279241 1.097725 13 H 2.482300 3.543655 4.228714 4.212191 2.217112 14 H 4.271427 2.222592 2.500089 2.589114 3.539574 15 O 5.380337 3.378176 2.870008 4.403363 3.294308 16 C 3.321277 3.303197 3.526772 4.360435 2.919379 17 C 3.853104 2.944271 2.982874 3.981523 3.260993 18 H 2.999283 4.166629 4.533759 5.161089 3.616727 19 H 4.027507 3.599123 3.698902 4.519229 4.125065 20 C 4.512560 3.626546 3.526243 4.684765 3.028964 21 O 5.051768 4.500472 4.429385 5.484192 3.572973 22 C 5.132994 3.038639 2.539755 4.054083 3.514517 23 O 6.110068 3.532036 2.786374 4.374510 4.353235 11 12 13 14 15 11 H 0.000000 12 H 1.743205 0.000000 13 H 2.506510 2.560842 0.000000 14 H 4.217668 4.218116 4.886451 0.000000 15 O 2.719741 4.309758 4.059411 4.236947 0.000000 16 C 2.972428 3.938423 2.631994 3.760739 2.330535 17 C 3.450863 4.326385 3.716139 2.715150 2.330176 18 H 3.753355 4.512549 2.624902 4.472258 3.302041 19 H 4.459554 5.133301 4.472264 2.636567 3.305017 20 C 2.531630 4.016046 2.999662 4.602460 1.398063 21 O 2.873787 4.373284 3.106155 5.729823 2.273054 22 C 3.347218 4.582003 4.473586 3.154284 1.404364 23 O 4.196918 5.348593 5.595355 3.272664 2.274363 16 17 18 19 20 16 C 0.000000 17 C 1.399050 0.000000 18 H 1.080592 2.214163 0.000000 19 H 2.220567 1.080012 2.680245 0.000000 20 C 1.482806 2.318919 2.215188 3.319640 0.000000 21 O 2.439073 3.494247 2.807810 4.461822 1.201947 22 C 2.318288 1.475633 3.317349 2.214027 2.279033 23 O 3.496259 2.436670 4.465282 2.814549 3.414615 21 22 23 21 O 0.000000 22 C 3.416907 0.000000 23 O 4.485367 1.202390 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377671 -0.578600 -0.733700 2 6 0 1.506532 -1.337132 0.042493 3 6 0 1.321187 1.389950 0.153703 4 6 0 2.297642 0.819381 -0.665235 5 1 0 2.943662 -1.049055 -1.534478 6 1 0 2.806679 1.425895 -1.410522 7 6 0 1.094427 -0.835316 1.408780 8 1 0 0.170340 -1.319654 1.736038 9 1 0 1.867213 -1.172404 2.112640 10 6 0 0.988026 0.718295 1.471785 11 1 0 0.009487 1.040305 1.837592 12 1 0 1.713061 1.099848 2.202363 13 1 0 1.140687 2.461629 0.110509 14 1 0 1.440238 -2.410133 -0.121019 15 8 0 -2.036041 -0.047499 0.412990 16 6 0 -0.420706 0.712428 -1.085208 17 6 0 -0.403119 -0.686033 -1.121794 18 1 0 -0.152322 1.372574 -1.897523 19 1 0 -0.101940 -1.306627 -1.952806 20 6 0 -1.522506 1.111471 -0.176629 21 8 0 -1.954445 2.200996 0.089903 22 6 0 -1.457203 -1.166415 -0.207664 23 8 0 -1.825616 -2.282314 0.046859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1981675 0.8537055 0.6575523 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6376105811 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999739 0.014338 -0.005322 0.016947 Ang= 2.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679184367 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0092 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 -0.000472004 -0.000972269 0.000917677 2 6 -0.000747374 0.000906061 -0.001383591 3 6 0.000703890 -0.001485277 -0.000132282 4 6 -0.001633048 0.001183049 0.000002375 5 1 0.000194061 0.000186826 -0.000040468 6 1 0.000121116 0.000043636 -0.000160936 7 6 0.000433143 0.000020432 0.000167304 8 1 -0.000057845 0.000064363 0.000012544 9 1 -0.000118694 -0.000051098 0.000035579 10 6 0.000249392 0.000122493 0.000262540 11 1 -0.000130602 0.000016495 0.000044052 12 1 -0.000084339 -0.000060130 0.000086401 13 1 0.000144959 -0.000086533 -0.000412251 14 1 -0.000115957 -0.000013183 0.000407933 15 8 -0.000363916 0.000006614 -0.000295593 16 6 -0.000019118 0.001021528 -0.000298122 17 6 0.001878496 -0.000795550 -0.000031922 18 1 -0.000194207 -0.000147892 -0.000132027 19 1 0.000128639 0.000366911 -0.000181302 20 6 0.000119331 -0.000908953 0.000330483 21 8 0.000280487 -0.000233855 0.000239231 22 6 -0.000727659 0.000508164 0.000452424 23 8 0.000411249 0.000308168 0.000109949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878496 RMS 0.000554234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001447110 RMS 0.000234056 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 23 24 25 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03176 0.00082 0.00160 0.00439 0.00910 Eigenvalues --- 0.01075 0.01194 0.01641 0.01759 0.02364 Eigenvalues --- 0.02402 0.02531 0.02662 0.03178 0.03413 Eigenvalues --- 0.03530 0.03749 0.03995 0.04089 0.04309 Eigenvalues --- 0.04377 0.04721 0.04776 0.05044 0.06095 Eigenvalues --- 0.06367 0.06878 0.07111 0.07886 0.08767 Eigenvalues --- 0.10121 0.10179 0.10921 0.11296 0.11813 Eigenvalues --- 0.14416 0.14506 0.17304 0.18101 0.19695 Eigenvalues --- 0.20735 0.21597 0.24163 0.24797 0.25038 Eigenvalues --- 0.25673 0.26942 0.28141 0.28438 0.28848 Eigenvalues --- 0.29002 0.29162 0.29328 0.29486 0.29569 Eigenvalues --- 0.29635 0.29834 0.29908 0.30981 0.35515 Eigenvalues --- 0.35963 0.75132 0.76058 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D71 D1 1 0.60447 0.56317 0.14928 -0.13387 0.12473 D67 R19 D13 D30 D12 1 0.12343 -0.11346 -0.11111 -0.10992 -0.10944 RFO step: Lambda0=1.896928373D-05 Lambda=-5.63759746D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05466013 RMS(Int)= 0.00123972 Iteration 2 RMS(Cart)= 0.00146535 RMS(Int)= 0.00051201 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00051201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62987 -0.00081 0.00000 -0.00301 -0.00341 2.62646 R2 2.64929 0.00033 0.00000 0.00092 0.00040 2.64968 R3 2.05531 0.00004 0.00000 0.00005 0.00005 2.05535 R4 2.85867 0.00008 0.00000 0.00736 0.00775 2.86642 R5 2.05491 -0.00003 0.00000 0.00037 0.00037 2.05527 R6 4.40199 -0.00102 0.00000 -0.17272 -0.17259 4.22940 R7 2.63864 -0.00145 0.00000 -0.01548 -0.01557 2.62306 R8 2.86557 0.00017 0.00000 -0.00997 -0.00972 2.85585 R9 2.05533 -0.00008 0.00000 -0.00084 -0.00084 2.05449 R10 4.23743 -0.00042 0.00000 0.18098 0.18067 4.41810 R11 2.05488 0.00019 0.00000 0.00134 0.00134 2.05623 R12 2.06631 0.00003 0.00000 0.00060 0.00060 2.06691 R13 2.07547 -0.00004 0.00000 -0.00143 -0.00143 2.07404 R14 2.94519 -0.00022 0.00000 -0.00116 -0.00034 2.94485 R15 2.06581 0.00014 0.00000 0.00137 0.00137 2.06718 R16 2.07440 -0.00001 0.00000 0.00059 0.00059 2.07499 R17 2.64196 -0.00034 0.00000 0.00760 0.00755 2.64951 R18 2.65386 -0.00043 0.00000 -0.02017 -0.02019 2.63367 R19 2.64382 -0.00018 0.00000 0.00558 0.00533 2.64915 R20 2.04202 -0.00005 0.00000 -0.00216 -0.00216 2.03986 R21 2.80210 -0.00009 0.00000 -0.01421 -0.01424 2.78786 R22 2.04093 -0.00005 0.00000 0.00040 0.00040 2.04132 R23 2.78854 0.00047 0.00000 0.02013 0.02018 2.80872 R24 2.27135 -0.00026 0.00000 0.00065 0.00065 2.27200 R25 2.27219 -0.00041 0.00000 -0.00133 -0.00133 2.27086 A1 2.07207 -0.00001 0.00000 -0.00476 -0.00486 2.06721 A2 2.09513 0.00023 0.00000 0.00991 0.00973 2.10485 A3 2.09093 -0.00024 0.00000 -0.01120 -0.01131 2.07962 A4 2.08687 0.00000 0.00000 -0.00813 -0.00910 2.07777 A5 2.08533 0.00018 0.00000 0.00410 0.00364 2.08897 A6 1.65294 -0.00032 0.00000 0.00966 0.00980 1.66274 A7 2.03368 -0.00023 0.00000 -0.01516 -0.01499 2.01869 A8 1.70659 0.00041 0.00000 0.04964 0.04947 1.75606 A9 1.72204 0.00002 0.00000 -0.01274 -0.01229 1.70975 A10 2.07425 0.00026 0.00000 0.02547 0.02429 2.09854 A11 2.08909 -0.00019 0.00000 -0.00544 -0.00706 2.08203 A12 1.66667 -0.00031 0.00000 -0.03431 -0.03357 1.63309 A13 2.02027 -0.00003 0.00000 0.01521 0.01472 2.03499 A14 1.74746 0.00036 0.00000 -0.03007 -0.03046 1.71700 A15 1.71819 -0.00012 0.00000 -0.01095 -0.01049 1.70770 A16 2.06694 0.00000 0.00000 0.00201 0.00226 2.06919 A17 2.08978 -0.00005 0.00000 -0.00136 -0.00170 2.08807 A18 2.09605 0.00011 0.00000 0.00553 0.00529 2.10133 A19 1.93222 0.00005 0.00000 0.00462 0.00468 1.93691 A20 1.86014 0.00007 0.00000 -0.00624 -0.00633 1.85381 A21 1.96686 -0.00009 0.00000 0.00346 0.00353 1.97039 A22 1.84096 -0.00004 0.00000 0.00018 0.00020 1.84116 A23 1.95170 -0.00004 0.00000 -0.00338 -0.00359 1.94811 A24 1.90507 0.00005 0.00000 0.00091 0.00107 1.90614 A25 1.97294 -0.00017 0.00000 -0.00873 -0.00879 1.96415 A26 1.93591 0.00006 0.00000 -0.00493 -0.00498 1.93093 A27 1.85400 0.00014 0.00000 0.01082 0.01092 1.86492 A28 1.94795 -0.00001 0.00000 0.00410 0.00394 1.95189 A29 1.90530 0.00004 0.00000 0.00143 0.00161 1.90691 A30 1.84017 -0.00004 0.00000 -0.00168 -0.00169 1.83849 A31 1.89938 -0.00031 0.00000 -0.00080 -0.00142 1.89796 A32 1.88253 -0.00022 0.00000 -0.03771 -0.03906 1.84347 A33 1.60862 0.00018 0.00000 -0.03241 -0.03172 1.57690 A34 1.72881 -0.00009 0.00000 -0.00436 -0.00347 1.72534 A35 2.19922 -0.00002 0.00000 0.01397 0.01283 2.21205 A36 1.86959 -0.00011 0.00000 0.00631 0.00494 1.87453 A37 2.07232 0.00022 0.00000 0.02366 0.02278 2.09510 A38 1.85108 0.00018 0.00000 0.03592 0.03464 1.88572 A39 1.56615 0.00007 0.00000 0.04228 0.04280 1.60896 A40 1.75685 -0.00017 0.00000 -0.02897 -0.02814 1.72871 A41 2.21180 -0.00003 0.00000 -0.01167 -0.01284 2.19897 A42 1.87573 -0.00027 0.00000 -0.01202 -0.01234 1.86338 A43 2.08151 0.00026 0.00000 -0.00412 -0.00434 2.07716 A44 1.88416 0.00043 0.00000 0.00693 0.00648 1.89064 A45 2.12460 -0.00024 0.00000 -0.01062 -0.01040 2.11420 A46 2.27424 -0.00019 0.00000 0.00366 0.00389 2.27813 A47 1.88476 0.00029 0.00000 0.00676 0.00638 1.89114 A48 2.11717 -0.00005 0.00000 0.00661 0.00677 2.12394 A49 2.28119 -0.00024 0.00000 -0.01348 -0.01331 2.26787 D1 -0.60452 -0.00023 0.00000 -0.03948 -0.03953 -0.64405 D2 2.96340 -0.00008 0.00000 0.01436 0.01440 2.97780 D3 1.17058 0.00005 0.00000 0.02258 0.02210 1.19268 D4 2.77613 -0.00012 0.00000 -0.00954 -0.00935 2.76677 D5 0.06086 0.00003 0.00000 0.04429 0.04457 0.10543 D6 -1.73196 0.00017 0.00000 0.05252 0.05228 -1.67969 D7 -0.02942 0.00029 0.00000 0.06014 0.06008 0.03065 D8 -2.90887 0.00006 0.00000 0.03320 0.03331 -2.87556 D9 2.87371 0.00024 0.00000 0.03324 0.03328 2.90699 D10 -0.00575 0.00002 0.00000 0.00629 0.00651 0.00077 D11 2.78673 -0.00008 0.00000 0.02343 0.02334 2.81007 D12 -1.50295 -0.00006 0.00000 0.02252 0.02241 -1.48054 D13 0.58628 0.00000 0.00000 0.02159 0.02165 0.60793 D14 -0.76892 -0.00013 0.00000 -0.02431 -0.02409 -0.79301 D15 1.22460 -0.00011 0.00000 -0.02523 -0.02502 1.19957 D16 -2.96936 -0.00005 0.00000 -0.02616 -0.02578 -2.99514 D17 1.04233 0.00005 0.00000 -0.01576 -0.01559 1.02674 D18 3.03584 0.00007 0.00000 -0.01667 -0.01653 3.01932 D19 -1.15811 0.00013 0.00000 -0.01760 -0.01729 -1.17540 D20 -0.96536 -0.00016 0.00000 -0.07099 -0.07254 -1.03791 D21 1.27540 -0.00013 0.00000 -0.06006 -0.05973 1.21566 D22 -2.91742 0.00014 0.00000 -0.05818 -0.05853 -2.97595 D23 1.14176 -0.00015 0.00000 -0.06853 -0.06978 1.07198 D24 -2.90066 -0.00011 0.00000 -0.05759 -0.05697 -2.95763 D25 -0.81029 0.00015 0.00000 -0.05571 -0.05577 -0.86606 D26 -3.07372 -0.00028 0.00000 -0.07503 -0.07615 3.13332 D27 -0.83296 -0.00025 0.00000 -0.06409 -0.06333 -0.89629 D28 1.25742 0.00002 0.00000 -0.06221 -0.06214 1.19528 D29 0.64328 -0.00011 0.00000 -0.05077 -0.05098 0.59230 D30 -2.76142 0.00009 0.00000 -0.02479 -0.02509 -2.78651 D31 -2.98230 -0.00003 0.00000 0.03347 0.03325 -2.94905 D32 -0.10381 0.00016 0.00000 0.05945 0.05914 -0.04468 D33 -1.18488 -0.00041 0.00000 -0.00148 -0.00039 -1.18528 D34 1.69360 -0.00021 0.00000 0.02450 0.02550 1.71910 D35 -0.59479 -0.00005 0.00000 0.03255 0.03279 -0.56200 D36 -2.79791 0.00005 0.00000 0.03790 0.03833 -2.75959 D37 1.49424 0.00000 0.00000 0.03636 0.03679 1.53103 D38 3.01219 -0.00007 0.00000 -0.04267 -0.04324 2.96896 D39 0.80907 0.00002 0.00000 -0.03733 -0.03770 0.77137 D40 -1.18196 -0.00003 0.00000 -0.03887 -0.03924 -1.22120 D41 1.18691 -0.00012 0.00000 -0.01838 -0.01877 1.16814 D42 -1.01621 -0.00002 0.00000 -0.01303 -0.01323 -1.02945 D43 -3.00725 -0.00007 0.00000 -0.01457 -0.01477 -3.02202 D44 1.06149 0.00013 0.00000 -0.06029 -0.05877 1.00272 D45 -1.19122 0.00014 0.00000 -0.04944 -0.04926 -1.24048 D46 3.00540 -0.00010 0.00000 -0.06638 -0.06590 2.93950 D47 -1.04392 -0.00013 0.00000 -0.07113 -0.07006 -1.11398 D48 2.98656 -0.00012 0.00000 -0.06028 -0.06055 2.92601 D49 0.89999 -0.00036 0.00000 -0.07723 -0.07719 0.82280 D50 -3.10707 -0.00016 0.00000 -0.07606 -0.07504 3.10107 D51 0.92341 -0.00014 0.00000 -0.06521 -0.06553 0.85788 D52 -1.16316 -0.00039 0.00000 -0.08216 -0.08217 -1.24533 D53 -0.00110 0.00001 0.00000 -0.02143 -0.02126 -0.02236 D54 2.19559 -0.00005 0.00000 -0.03170 -0.03174 2.16385 D55 -2.06040 -0.00009 0.00000 -0.03050 -0.03052 -2.09092 D56 -2.19102 0.00005 0.00000 -0.02767 -0.02747 -2.21849 D57 0.00567 -0.00002 0.00000 -0.03794 -0.03795 -0.03228 D58 2.03287 -0.00005 0.00000 -0.03674 -0.03673 1.99614 D59 2.06196 0.00008 0.00000 -0.02647 -0.02627 2.03568 D60 -2.02454 0.00002 0.00000 -0.03675 -0.03675 -2.06129 D61 0.00266 -0.00001 0.00000 -0.03555 -0.03553 -0.03287 D62 -0.14503 0.00020 0.00000 0.05094 0.05128 -0.09375 D63 3.01539 0.00025 0.00000 0.05219 0.05260 3.06799 D64 0.12531 -0.00011 0.00000 -0.00894 -0.00895 0.11636 D65 -3.02808 -0.00022 0.00000 -0.01829 -0.01847 -3.04655 D66 -0.05322 0.00014 0.00000 0.07325 0.07342 0.02020 D67 -1.83431 -0.00009 0.00000 -0.00721 -0.00654 -1.84085 D68 1.81432 -0.00008 0.00000 0.05098 0.05097 1.86529 D69 1.80480 0.00018 0.00000 0.00492 0.00459 1.80939 D70 0.02370 -0.00005 0.00000 -0.07554 -0.07537 -0.05167 D71 -2.61086 -0.00004 0.00000 -0.01735 -0.01785 -2.62871 D72 -1.89974 0.00038 0.00000 0.09101 0.09114 -1.80860 D73 2.60236 0.00016 0.00000 0.01056 0.01117 2.61353 D74 -0.03220 0.00017 0.00000 0.06875 0.06869 0.03649 D75 -1.84490 0.00011 0.00000 -0.03487 -0.03393 -1.87883 D76 1.27570 0.00005 0.00000 -0.03647 -0.03563 1.24007 D77 0.10927 -0.00021 0.00000 -0.07573 -0.07628 0.03299 D78 -3.05331 -0.00026 0.00000 -0.07733 -0.07797 -3.13129 D79 2.73608 -0.00010 0.00000 -0.00015 0.00010 2.73617 D80 -0.42651 -0.00016 0.00000 -0.00175 -0.00160 -0.42811 D81 1.87791 0.00000 0.00000 -0.01613 -0.01685 1.86106 D82 -1.25039 0.00011 0.00000 -0.00580 -0.00649 -1.25687 D83 -0.05509 -0.00005 0.00000 -0.03984 -0.03962 -0.09471 D84 3.09979 0.00007 0.00000 -0.02951 -0.02926 3.07054 D85 -2.73426 0.00004 0.00000 0.01557 0.01581 -2.71845 D86 0.42063 0.00016 0.00000 0.02590 0.02618 0.44680 Item Value Threshold Converged? Maximum Force 0.001447 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.222301 0.001800 NO RMS Displacement 0.054569 0.001200 NO Predicted change in Energy=-3.410082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.435977 -0.761105 -0.548147 2 6 0 1.440190 -1.406915 0.175074 3 6 0 1.565602 1.316186 0.276946 4 6 0 2.487398 0.639583 -0.509962 5 1 0 2.994440 -1.291063 -1.316416 6 1 0 3.081946 1.176480 -1.246328 7 6 0 1.027390 -0.846243 1.522686 8 1 0 0.045278 -1.224827 1.820077 9 1 0 1.734019 -1.257162 2.255080 10 6 0 1.082429 0.710273 1.574364 11 1 0 0.120774 1.141902 1.866836 12 1 0 1.789859 1.021947 2.354164 13 1 0 1.473337 2.395057 0.179482 14 1 0 1.283826 -2.474881 0.041350 15 8 0 -1.953832 -0.011313 0.338571 16 6 0 -0.246199 0.717657 -1.074046 17 6 0 -0.246261 -0.683838 -1.106391 18 1 0 0.104409 1.381441 -1.849723 19 1 0 0.066200 -1.299658 -1.937061 20 6 0 -1.343356 1.138470 -0.182087 21 8 0 -1.717228 2.237181 0.131856 22 6 0 -1.387252 -1.131997 -0.265906 23 8 0 -1.806091 -2.239495 -0.060783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389860 0.000000 3 C 2.398639 2.727890 0.000000 4 C 1.402152 2.398765 1.388065 0.000000 5 H 1.087646 2.157234 3.373148 2.152871 0.000000 6 H 2.158464 3.374859 2.153876 1.088108 2.470089 7 C 2.505936 1.516843 2.552966 2.910492 3.482477 8 H 3.396906 2.164479 3.339070 3.856043 4.305756 9 H 2.932046 2.105988 3.250153 3.436667 3.787531 10 C 2.915836 2.562907 1.511251 2.514628 4.002217 11 H 3.848864 3.331574 2.155378 3.391520 4.930555 12 H 3.467009 3.281779 2.109906 2.972538 4.502687 13 H 3.378976 3.802119 1.087187 2.141342 4.258984 14 H 2.147554 1.087605 3.808818 3.384142 2.484180 15 O 4.540802 3.673393 3.761977 4.568173 5.372350 16 C 3.107632 2.986305 2.337956 2.792282 3.820398 17 C 2.740805 2.238104 3.032584 3.095168 3.303782 18 H 3.423568 3.695814 2.581098 2.832658 3.972276 19 H 2.799101 2.521997 3.740679 3.414597 2.993303 20 C 4.245673 3.788756 2.950310 3.876992 5.099588 21 O 5.167325 4.821887 3.412662 4.543472 6.061833 22 C 3.851533 2.874799 3.873969 4.267432 4.508669 23 O 4.518662 3.359636 4.911745 5.188921 5.051854 6 7 8 9 10 6 H 0.000000 7 C 3.997505 0.000000 8 H 4.938671 1.093761 0.000000 9 H 4.472066 1.097533 1.744168 0.000000 10 C 3.488799 1.558346 2.209225 2.181455 0.000000 11 H 4.296688 2.212039 2.368395 2.916985 1.093903 12 H 3.828434 2.182395 2.894272 2.281945 1.098037 13 H 2.470928 3.536820 4.223088 4.208891 2.221937 14 H 4.268933 2.216434 2.502101 2.566342 3.540608 15 O 5.411268 3.314653 2.768378 4.338824 3.356598 16 C 3.364037 3.287983 3.497736 4.347902 2.963003 17 C 3.815407 2.925852 2.990298 3.943310 3.300820 18 H 3.044967 4.145794 4.501507 5.144634 3.623722 19 H 3.962714 3.619299 3.757942 4.511926 4.171649 20 C 4.551631 3.530690 3.394428 4.598812 3.025377 21 O 5.104562 4.356013 4.235803 5.350666 3.500051 22 C 5.124844 3.018479 2.532209 4.014146 3.588855 23 O 6.080074 3.532300 2.827499 4.342876 4.440539 11 12 13 14 15 11 H 0.000000 12 H 1.742907 0.000000 13 H 2.499398 2.591305 0.000000 14 H 4.214999 4.222912 4.875582 0.000000 15 O 2.823028 4.375553 4.190635 4.079208 0.000000 16 C 2.993901 3.998844 2.709577 3.711791 2.333002 17 C 3.508294 4.362445 3.753676 2.620365 2.335809 18 H 3.724307 4.543418 2.649350 4.454032 3.311307 19 H 4.520380 5.174502 4.484497 2.603435 3.304371 20 C 2.518288 4.032764 3.105399 4.473066 1.402059 21 O 2.754641 4.326097 3.194824 5.587312 2.270339 22 C 3.463141 4.647395 4.563053 3.005396 1.393678 23 O 4.343083 5.422161 5.682556 3.100552 2.268503 16 17 18 19 20 16 C 0.000000 17 C 1.401869 0.000000 18 H 1.079448 2.222811 0.000000 19 H 2.216292 1.080222 2.682793 0.000000 20 C 1.475272 2.319215 2.221726 3.318320 0.000000 21 O 2.434560 3.497049 2.824413 4.468811 1.202293 22 C 2.318688 1.486311 3.324289 2.221124 2.272437 23 O 3.493525 2.438531 4.467828 2.812328 3.411669 21 22 23 21 O 0.000000 22 C 3.408586 0.000000 23 O 4.481700 1.201688 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.293390 -0.781384 -0.682734 2 6 0 1.334484 -1.383436 0.123333 3 6 0 1.478031 1.340380 0.083282 4 6 0 2.353401 0.619068 -0.716820 5 1 0 2.807632 -1.352640 -1.452276 6 1 0 2.910426 1.114649 -1.509349 7 6 0 0.996694 -0.754039 1.461455 8 1 0 0.030031 -1.110274 1.828841 9 1 0 1.739370 -1.133572 2.174874 10 6 0 1.061774 0.802686 1.432909 11 1 0 0.119112 1.255266 1.754134 12 1 0 1.811195 1.147178 2.157740 13 1 0 1.385815 2.413790 -0.062532 14 1 0 1.166168 -2.455513 0.051193 15 8 0 -2.039371 0.043472 0.396933 16 6 0 -0.405957 0.689382 -1.138533 17 6 0 -0.414375 -0.711967 -1.101301 18 1 0 -0.094016 1.311551 -1.963643 19 1 0 -0.149512 -1.370241 -1.915796 20 6 0 -1.452052 1.161686 -0.211689 21 8 0 -1.803471 2.277251 0.066750 22 6 0 -1.511097 -1.109768 -0.180390 23 8 0 -1.923655 -2.202704 0.101283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961733 0.8616185 0.6641054 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0503874259 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999287 0.024353 0.000400 0.028860 Ang= 4.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679092952 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0091 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 0.002696602 0.001171005 -0.002642225 2 6 -0.002150727 -0.002260871 0.001949507 3 6 -0.001114216 0.002630705 -0.002167862 4 6 0.001761222 -0.000360908 0.001461268 5 1 -0.000336506 -0.000904214 0.000209926 6 1 -0.000403231 0.000109714 0.000308029 7 6 0.000071928 0.000101814 -0.000054092 8 1 0.000188973 -0.000001704 -0.000207636 9 1 -0.000007208 -0.000028898 0.000101614 10 6 -0.000315615 -0.000620484 -0.000089140 11 1 0.000256385 -0.000077276 -0.000032625 12 1 0.000236775 0.000134967 -0.000185254 13 1 -0.000004069 0.000330213 0.001016970 14 1 0.000298792 -0.000043205 -0.000135687 15 8 0.000896172 0.000275649 0.000441510 16 6 0.000696006 -0.004226332 0.001719895 17 6 -0.002626709 0.003303342 0.001129943 18 1 -0.000122789 0.000396392 0.000111981 19 1 -0.000221552 -0.000278847 -0.000030590 20 6 -0.000507642 0.001914898 -0.001011603 21 8 -0.000438804 0.000732123 -0.000098332 22 6 0.001652853 -0.001321547 -0.002096783 23 8 -0.000506640 -0.000976538 0.000301186 ------------------------------------------------------------------- Cartesian Forces: Max 0.004226332 RMS 0.001252894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002802520 RMS 0.000488543 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 18 19 23 25 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03248 0.00071 0.00244 0.00554 0.01029 Eigenvalues --- 0.01105 0.01169 0.01581 0.01780 0.02365 Eigenvalues --- 0.02398 0.02556 0.02652 0.03210 0.03423 Eigenvalues --- 0.03557 0.03735 0.03982 0.04087 0.04301 Eigenvalues --- 0.04373 0.04681 0.04897 0.05012 0.06113 Eigenvalues --- 0.06416 0.06880 0.07111 0.07876 0.08785 Eigenvalues --- 0.10141 0.10251 0.10966 0.11298 0.11828 Eigenvalues --- 0.14413 0.14605 0.17452 0.18053 0.19733 Eigenvalues --- 0.20756 0.21629 0.24159 0.24796 0.25044 Eigenvalues --- 0.25722 0.27050 0.28153 0.28437 0.28858 Eigenvalues --- 0.29003 0.29186 0.29327 0.29487 0.29567 Eigenvalues --- 0.29639 0.29833 0.29904 0.30998 0.35655 Eigenvalues --- 0.36201 0.75134 0.76084 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D71 R19 1 0.58706 0.57848 0.15104 -0.14275 -0.12509 D67 D1 D85 D30 D80 1 0.11795 0.11593 -0.11080 -0.11029 0.10718 RFO step: Lambda0=1.692595773D-05 Lambda=-5.12412840D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01638197 RMS(Int)= 0.00027169 Iteration 2 RMS(Cart)= 0.00027132 RMS(Int)= 0.00015476 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62646 0.00280 0.00000 0.01292 0.01287 2.63933 R2 2.64968 0.00077 0.00000 0.00401 0.00405 2.65374 R3 2.05535 0.00012 0.00000 0.00014 0.00014 2.05549 R4 2.86642 -0.00021 0.00000 -0.00554 -0.00550 2.86092 R5 2.05527 0.00002 0.00000 -0.00019 -0.00019 2.05508 R6 4.22940 0.00080 0.00000 0.06374 0.06382 4.29322 R7 2.62306 0.00105 0.00000 0.01228 0.01236 2.63542 R8 2.85585 0.00026 0.00000 0.00877 0.00868 2.86453 R9 2.05449 0.00024 0.00000 0.00067 0.00067 2.05516 R10 4.41810 0.00033 0.00000 -0.10273 -0.10279 4.31531 R11 2.05623 -0.00038 0.00000 -0.00118 -0.00118 2.05505 R12 2.06691 -0.00022 0.00000 -0.00054 -0.00054 2.06637 R13 2.07404 0.00007 0.00000 0.00072 0.00072 2.07476 R14 2.94485 0.00043 0.00000 -0.00081 -0.00088 2.94397 R15 2.06718 -0.00026 0.00000 -0.00075 -0.00075 2.06643 R16 2.07499 0.00006 0.00000 -0.00016 -0.00016 2.07483 R17 2.64951 0.00044 0.00000 -0.00279 -0.00287 2.64664 R18 2.63367 0.00100 0.00000 0.01416 0.01400 2.64767 R19 2.64915 -0.00108 0.00000 -0.00732 -0.00716 2.64199 R20 2.03986 0.00012 0.00000 0.00169 0.00169 2.04155 R21 2.78786 0.00007 0.00000 0.00829 0.00838 2.79624 R22 2.04132 0.00012 0.00000 0.00023 0.00023 2.04155 R23 2.80872 -0.00150 0.00000 -0.01495 -0.01495 2.79377 R24 2.27200 0.00078 0.00000 -0.00003 -0.00003 2.27197 R25 2.27086 0.00113 0.00000 0.00071 0.00071 2.27157 A1 2.06721 -0.00056 0.00000 -0.00209 -0.00221 2.06500 A2 2.10485 -0.00064 0.00000 -0.00945 -0.00947 2.09538 A3 2.07962 0.00118 0.00000 0.01526 0.01532 2.09494 A4 2.07777 -0.00017 0.00000 0.00869 0.00835 2.08611 A5 2.08897 -0.00027 0.00000 -0.00384 -0.00381 2.08516 A6 1.66274 0.00051 0.00000 -0.00904 -0.00902 1.65372 A7 2.01869 0.00039 0.00000 0.00475 0.00477 2.02346 A8 1.75606 -0.00067 0.00000 -0.02451 -0.02432 1.73174 A9 1.70975 0.00025 0.00000 0.01271 0.01271 1.72247 A10 2.09854 -0.00052 0.00000 -0.01819 -0.01860 2.07994 A11 2.08203 0.00032 0.00000 0.00915 0.00832 2.09035 A12 1.63309 0.00072 0.00000 0.02692 0.02704 1.66013 A13 2.03499 0.00007 0.00000 -0.01053 -0.01082 2.02416 A14 1.71700 -0.00094 0.00000 0.00708 0.00725 1.72425 A15 1.70770 0.00054 0.00000 0.01638 0.01631 1.72401 A16 2.06919 0.00036 0.00000 0.00138 0.00139 2.07058 A17 2.08807 0.00013 0.00000 0.00282 0.00278 2.09085 A18 2.10133 -0.00059 0.00000 -0.00687 -0.00690 2.09443 A19 1.93691 -0.00013 0.00000 -0.00353 -0.00344 1.93347 A20 1.85381 0.00001 0.00000 0.00462 0.00461 1.85842 A21 1.97039 0.00009 0.00000 0.00010 -0.00004 1.97036 A22 1.84116 0.00001 0.00000 -0.00248 -0.00249 1.83867 A23 1.94811 -0.00002 0.00000 0.00082 0.00078 1.94888 A24 1.90614 0.00004 0.00000 0.00057 0.00068 1.90682 A25 1.96415 0.00055 0.00000 0.00540 0.00513 1.96928 A26 1.93093 -0.00015 0.00000 0.00053 0.00058 1.93151 A27 1.86492 -0.00036 0.00000 -0.00593 -0.00580 1.85912 A28 1.95189 -0.00023 0.00000 -0.00312 -0.00307 1.94882 A29 1.90691 0.00004 0.00000 -0.00025 -0.00014 1.90677 A30 1.83849 0.00012 0.00000 0.00304 0.00299 1.84148 A31 1.89796 0.00056 0.00000 0.00174 0.00156 1.89951 A32 1.84347 0.00060 0.00000 0.02411 0.02394 1.86741 A33 1.57690 -0.00031 0.00000 0.00620 0.00642 1.58332 A34 1.72534 -0.00002 0.00000 0.02224 0.02227 1.74761 A35 2.21205 -0.00001 0.00000 -0.00627 -0.00685 2.20520 A36 1.87453 0.00050 0.00000 -0.00251 -0.00302 1.87151 A37 2.09510 -0.00064 0.00000 -0.01610 -0.01655 2.07855 A38 1.88572 0.00009 0.00000 -0.01616 -0.01615 1.86957 A39 1.60896 0.00002 0.00000 -0.01166 -0.01158 1.59738 A40 1.72871 -0.00037 0.00000 0.00191 0.00188 1.73058 A41 2.19897 -0.00013 0.00000 0.00534 0.00495 2.20391 A42 1.86338 0.00083 0.00000 0.01089 0.01104 1.87443 A43 2.07716 -0.00061 0.00000 -0.00126 -0.00144 2.07572 A44 1.89064 -0.00114 0.00000 -0.00478 -0.00467 1.88597 A45 2.11420 0.00062 0.00000 0.00614 0.00609 2.12029 A46 2.27813 0.00052 0.00000 -0.00135 -0.00141 2.27673 A47 1.89114 -0.00079 0.00000 -0.00672 -0.00677 1.88437 A48 2.12394 0.00021 0.00000 -0.00311 -0.00308 2.12085 A49 2.26787 0.00058 0.00000 0.00983 0.00985 2.27773 D1 -0.64405 0.00008 0.00000 0.02141 0.02145 -0.62259 D2 2.97780 0.00009 0.00000 -0.00195 -0.00184 2.97596 D3 1.19268 -0.00045 0.00000 -0.01055 -0.01047 1.18221 D4 2.76677 -0.00004 0.00000 0.00344 0.00348 2.77026 D5 0.10543 -0.00003 0.00000 -0.01993 -0.01981 0.08562 D6 -1.67969 -0.00056 0.00000 -0.02853 -0.02844 -1.70813 D7 0.03065 -0.00043 0.00000 -0.02484 -0.02490 0.00576 D8 -2.87556 0.00012 0.00000 -0.01132 -0.01139 -2.88696 D9 2.90699 -0.00059 0.00000 -0.01097 -0.01083 2.89616 D10 0.00077 -0.00005 0.00000 0.00255 0.00267 0.00344 D11 2.81007 0.00016 0.00000 -0.03343 -0.03344 2.77663 D12 -1.48054 0.00012 0.00000 -0.03553 -0.03553 -1.51607 D13 0.60793 0.00022 0.00000 -0.03176 -0.03170 0.57623 D14 -0.79301 -0.00002 0.00000 -0.01335 -0.01330 -0.80630 D15 1.19957 -0.00007 0.00000 -0.01545 -0.01539 1.18418 D16 -2.99514 0.00003 0.00000 -0.01168 -0.01156 -3.00670 D17 1.02674 0.00002 0.00000 -0.01050 -0.01043 1.01631 D18 3.01932 -0.00002 0.00000 -0.01260 -0.01252 3.00680 D19 -1.17540 0.00008 0.00000 -0.00883 -0.00868 -1.18408 D20 -1.03791 0.00015 0.00000 -0.00723 -0.00718 -1.04509 D21 1.21566 0.00005 0.00000 -0.01171 -0.01162 1.20404 D22 -2.97595 -0.00062 0.00000 -0.01513 -0.01520 -2.99115 D23 1.07198 -0.00003 0.00000 -0.00604 -0.00588 1.06611 D24 -2.95763 -0.00013 0.00000 -0.01052 -0.01032 -2.96795 D25 -0.86606 -0.00081 0.00000 -0.01395 -0.01390 -0.87996 D26 3.13332 0.00028 0.00000 -0.00374 -0.00367 3.12965 D27 -0.89629 0.00017 0.00000 -0.00822 -0.00811 -0.90440 D28 1.19528 -0.00050 0.00000 -0.01164 -0.01169 1.18359 D29 0.59230 0.00029 0.00000 0.03109 0.03096 0.62326 D30 -2.78651 -0.00016 0.00000 0.01883 0.01878 -2.76773 D31 -2.94905 -0.00005 0.00000 -0.02649 -0.02678 -2.97583 D32 -0.04468 -0.00050 0.00000 -0.03876 -0.03896 -0.08363 D33 -1.18528 0.00105 0.00000 0.00980 0.01002 -1.17526 D34 1.71910 0.00060 0.00000 -0.00247 -0.00216 1.71693 D35 -0.56200 -0.00024 0.00000 -0.04240 -0.04227 -0.60427 D36 -2.75959 -0.00024 0.00000 -0.04281 -0.04259 -2.80218 D37 1.53103 -0.00011 0.00000 -0.04341 -0.04323 1.48780 D38 2.96896 0.00003 0.00000 0.00925 0.00898 2.97794 D39 0.77137 0.00003 0.00000 0.00884 0.00866 0.78003 D40 -1.22120 0.00016 0.00000 0.00824 0.00802 -1.21318 D41 1.16814 -0.00009 0.00000 -0.01064 -0.01073 1.15741 D42 -1.02945 -0.00009 0.00000 -0.01105 -0.01105 -1.04050 D43 -3.02202 0.00004 0.00000 -0.01165 -0.01169 -3.03371 D44 1.00272 -0.00031 0.00000 -0.01648 -0.01666 0.98606 D45 -1.24048 -0.00033 0.00000 -0.01761 -0.01764 -1.25812 D46 2.93950 0.00038 0.00000 -0.00458 -0.00445 2.93505 D47 -1.11398 0.00022 0.00000 -0.00467 -0.00484 -1.11882 D48 2.92601 0.00020 0.00000 -0.00580 -0.00582 2.92018 D49 0.82280 0.00092 0.00000 0.00724 0.00737 0.83018 D50 3.10107 0.00024 0.00000 0.00063 0.00055 3.10163 D51 0.85788 0.00022 0.00000 -0.00050 -0.00043 0.85744 D52 -1.24533 0.00094 0.00000 0.01253 0.01277 -1.23257 D53 -0.02236 -0.00008 0.00000 0.04240 0.04250 0.02014 D54 2.16385 -0.00003 0.00000 0.04487 0.04486 2.20871 D55 -2.09092 0.00001 0.00000 0.04661 0.04665 -2.04427 D56 -2.21849 0.00004 0.00000 0.04641 0.04652 -2.17197 D57 -0.03228 0.00009 0.00000 0.04889 0.04889 0.01660 D58 1.99614 0.00013 0.00000 0.05063 0.05067 2.04681 D59 2.03568 0.00001 0.00000 0.04862 0.04870 2.08438 D60 -2.06129 0.00006 0.00000 0.05109 0.05106 -2.01023 D61 -0.03287 0.00010 0.00000 0.05283 0.05285 0.01997 D62 -0.09375 -0.00050 0.00000 -0.02560 -0.02555 -0.11930 D63 3.06799 -0.00040 0.00000 -0.02625 -0.02620 3.04179 D64 0.11636 0.00028 0.00000 0.01175 0.01181 0.12817 D65 -3.04655 0.00030 0.00000 0.01198 0.01206 -3.03450 D66 0.02020 0.00010 0.00000 0.01122 0.01140 0.03160 D67 -1.84085 0.00007 0.00000 0.03788 0.03808 -1.80277 D68 1.86529 0.00007 0.00000 0.01144 0.01150 1.87679 D69 1.80939 0.00018 0.00000 0.03654 0.03657 1.84596 D70 -0.05167 0.00015 0.00000 0.06321 0.06326 0.01159 D71 -2.62871 0.00014 0.00000 0.03676 0.03668 -2.59203 D72 -1.80860 -0.00030 0.00000 -0.02218 -0.02206 -1.83065 D73 2.61353 -0.00033 0.00000 0.00448 0.00462 2.61816 D74 0.03649 -0.00034 0.00000 -0.02196 -0.02195 0.01454 D75 -1.87883 -0.00024 0.00000 -0.00375 -0.00378 -1.88261 D76 1.24007 -0.00035 0.00000 -0.00290 -0.00294 1.23713 D77 0.03299 0.00054 0.00000 0.03032 0.03019 0.06318 D78 -3.13129 0.00043 0.00000 0.03117 0.03103 -3.10026 D79 2.73617 0.00028 0.00000 -0.02086 -0.02063 2.71555 D80 -0.42811 0.00017 0.00000 -0.02002 -0.01979 -0.44789 D81 1.86106 0.00028 0.00000 -0.00630 -0.00627 1.85479 D82 -1.25687 0.00027 0.00000 -0.00632 -0.00631 -1.26318 D83 -0.09471 0.00008 0.00000 0.00729 0.00729 -0.08742 D84 3.07054 0.00008 0.00000 0.00727 0.00725 3.07779 D85 -2.71845 -0.00006 0.00000 -0.01911 -0.01902 -2.73747 D86 0.44680 -0.00007 0.00000 -0.01913 -0.01906 0.42774 Item Value Threshold Converged? Maximum Force 0.002803 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.059085 0.001800 NO RMS Displacement 0.016347 0.001200 NO Predicted change in Energy=-2.661349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.450524 -0.766595 -0.548284 2 6 0 1.458511 -1.417574 0.188486 3 6 0 1.545438 1.315460 0.251689 4 6 0 2.490690 0.636778 -0.516955 5 1 0 3.013891 -1.310596 -1.303143 6 1 0 3.083758 1.176953 -1.251192 7 6 0 1.022904 -0.846252 1.521088 8 1 0 0.031833 -1.216999 1.796795 9 1 0 1.707071 -1.257506 2.274883 10 6 0 1.087135 0.709727 1.563495 11 1 0 0.134164 1.144598 1.877336 12 1 0 1.816310 1.021357 2.322897 13 1 0 1.458561 2.396449 0.170063 14 1 0 1.310202 -2.487001 0.058142 15 8 0 -1.954469 -0.013591 0.345884 16 6 0 -0.236707 0.723497 -1.047620 17 6 0 -0.254998 -0.673313 -1.104329 18 1 0 0.093941 1.391806 -1.829398 19 1 0 0.068567 -1.283604 -1.934987 20 6 0 -1.350547 1.141047 -0.167538 21 8 0 -1.734805 2.238900 0.136649 22 6 0 -1.390745 -1.134419 -0.277820 23 8 0 -1.818373 -2.241440 -0.086505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396673 0.000000 3 C 2.407092 2.735146 0.000000 4 C 1.404297 2.404870 1.394606 0.000000 5 H 1.087718 2.157686 3.386743 2.164277 0.000000 6 H 2.161583 3.383145 2.155056 1.087485 2.489072 7 C 2.515302 1.513932 2.560745 2.916743 3.486535 8 H 3.398872 2.159236 3.330420 3.851741 4.302447 9 H 2.960403 2.107239 3.277132 3.463629 3.809575 10 C 2.915128 2.560074 1.515846 2.510689 4.001463 11 H 3.860287 3.342280 2.159540 3.397606 4.943304 12 H 3.441320 3.260692 2.109448 2.944053 4.474413 13 H 3.391881 3.814067 1.087542 2.152609 4.281538 14 H 2.151252 1.087502 3.814644 3.388552 2.477818 15 O 4.557468 3.693829 3.744943 4.574594 5.393154 16 C 3.113025 2.997650 2.283563 2.779895 3.843074 17 C 2.763646 2.271874 3.005923 3.098411 3.336359 18 H 3.442881 3.718403 2.538424 2.834957 4.013232 19 H 2.804276 2.541463 3.703760 3.400789 3.012456 20 C 4.269919 3.816294 2.931365 3.889921 5.133077 21 O 5.197992 4.854870 3.409688 4.566049 6.100987 22 C 3.868307 2.901014 3.860500 4.273156 4.525831 23 O 4.540032 3.390036 4.907253 5.199755 5.069266 6 7 8 9 10 6 H 0.000000 7 C 4.003250 0.000000 8 H 4.933100 1.093476 0.000000 9 H 4.500562 1.097917 1.742593 0.000000 10 C 3.482423 1.557882 2.209155 2.181835 0.000000 11 H 4.299865 2.209131 2.365185 2.898653 1.093509 12 H 3.795359 2.181824 2.910563 2.281985 1.097954 13 H 2.479596 3.539799 4.211748 4.224146 2.219153 14 H 4.276028 2.216936 2.504006 2.565755 3.540469 15 O 5.417728 3.307443 2.738380 4.321485 3.355163 16 C 3.357461 3.263280 3.453742 4.329165 2.927570 17 C 3.819992 2.925023 2.965534 3.950958 3.291110 18 H 3.052784 4.134928 4.467549 5.144527 3.600470 19 H 3.951366 3.611993 3.732558 4.517564 4.153339 20 C 4.564938 3.526200 3.366001 4.589935 3.020729 21 O 5.125660 4.363462 4.221414 5.351954 3.512493 22 C 5.129432 3.024039 2.516858 4.015957 3.595998 23 O 6.088743 3.550178 2.831883 4.355805 4.458011 11 12 13 14 15 11 H 0.000000 12 H 1.744514 0.000000 13 H 2.497186 2.579450 0.000000 14 H 4.228598 4.206404 4.886985 0.000000 15 O 2.837100 4.381606 4.181863 4.105926 0.000000 16 C 2.978294 3.957775 2.674967 3.731345 2.331493 17 C 3.513769 4.348345 3.739491 2.662829 2.329496 18 H 3.715186 4.510581 2.620942 4.481879 3.301965 19 H 4.520429 5.147527 4.461626 2.638634 3.302723 20 C 2.527032 4.030581 3.095335 4.504803 1.400540 21 O 2.778585 4.344251 3.197426 5.622488 2.272828 22 C 3.487688 4.657929 4.559186 3.039320 1.401087 23 O 4.374280 5.446282 5.684553 3.141529 2.273498 16 17 18 19 20 16 C 0.000000 17 C 1.398080 0.000000 18 H 1.080343 2.216348 0.000000 19 H 2.215642 1.080344 2.677613 0.000000 20 C 1.479707 2.317263 2.216124 3.319140 0.000000 21 O 2.437876 3.494401 2.815532 4.466751 1.202275 22 C 2.318675 1.478398 3.315645 2.213154 2.278491 23 O 3.495177 2.437033 4.460392 2.809782 3.415647 21 22 23 21 O 0.000000 22 C 3.416057 0.000000 23 O 4.486672 1.202066 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317618 -0.769169 -0.675997 2 6 0 1.366761 -1.381370 0.143622 3 6 0 1.447194 1.351282 0.058947 4 6 0 2.354398 0.633945 -0.720369 5 1 0 2.843666 -1.351604 -1.429107 6 1 0 2.907350 1.135297 -1.511264 7 6 0 0.997673 -0.741196 1.464962 8 1 0 0.023260 -1.097771 1.810017 9 1 0 1.720831 -1.111716 2.203325 10 6 0 1.058515 0.814916 1.422408 11 1 0 0.121267 1.264881 1.761317 12 1 0 1.824369 1.166613 2.126169 13 1 0 1.352471 2.426418 -0.074686 14 1 0 1.215756 -2.456290 0.077267 15 8 0 -2.038663 0.026107 0.401437 16 6 0 -0.396799 0.690403 -1.114760 17 6 0 -0.413051 -0.707473 -1.097162 18 1 0 -0.108799 1.316995 -1.946372 19 1 0 -0.130125 -1.360287 -1.910136 20 6 0 -1.465770 1.152681 -0.202000 21 8 0 -1.837871 2.264678 0.063461 22 6 0 -1.503545 -1.125469 -0.190651 23 8 0 -1.916968 -2.221266 0.080035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1971934 0.8588143 0.6606230 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4295623251 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000390 0.000790 -0.004319 Ang= 0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679270515 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0092 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 -0.002058844 0.001328291 0.002370694 2 6 0.000884396 0.001288618 -0.002430530 3 6 -0.000575023 -0.002201200 -0.000335104 4 6 -0.000694952 -0.000999864 0.000390016 5 1 0.000085109 0.000420272 0.000042129 6 1 0.000287437 -0.000174967 -0.000149349 7 6 0.000492274 0.000157140 0.000473158 8 1 0.000081246 -0.000046940 0.000117915 9 1 0.000083837 0.000080243 0.000009588 10 6 0.000276974 0.000351777 -0.000216053 11 1 0.000105531 0.000020813 0.000101859 12 1 0.000013467 0.000018433 -0.000007857 13 1 0.000177508 -0.000138379 -0.000329964 14 1 -0.000130310 -0.000001186 -0.000218784 15 8 -0.000036852 -0.000214033 -0.000056401 16 6 0.001071947 0.002190829 0.000454492 17 6 0.000976071 -0.002556736 -0.000555093 18 1 -0.000094326 -0.000200189 -0.000070612 19 1 -0.000195666 0.000231216 -0.000188367 20 6 -0.000179919 -0.000095779 -0.000027239 21 8 -0.000002199 -0.000189370 -0.000105040 22 6 -0.000635961 0.000555727 0.000731008 23 8 0.000068256 0.000175284 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002556736 RMS 0.000796695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002346131 RMS 0.000371722 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 23 24 25 26 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03025 0.00015 0.00261 0.00439 0.00950 Eigenvalues --- 0.01077 0.01177 0.01512 0.01763 0.02338 Eigenvalues --- 0.02388 0.02576 0.02646 0.03201 0.03454 Eigenvalues --- 0.03507 0.03760 0.03962 0.04082 0.04331 Eigenvalues --- 0.04372 0.04708 0.04939 0.05046 0.06106 Eigenvalues --- 0.06441 0.06880 0.07110 0.07885 0.08812 Eigenvalues --- 0.10137 0.10388 0.10915 0.11309 0.11875 Eigenvalues --- 0.14436 0.14751 0.17523 0.18096 0.19750 Eigenvalues --- 0.20756 0.21659 0.24167 0.24841 0.25051 Eigenvalues --- 0.25853 0.27137 0.28166 0.28436 0.28918 Eigenvalues --- 0.29007 0.29262 0.29332 0.29488 0.29564 Eigenvalues --- 0.29642 0.29837 0.29900 0.31404 0.35690 Eigenvalues --- 0.36630 0.75134 0.76088 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D79 1 -0.63148 -0.52556 0.17837 -0.15259 -0.14142 D30 D73 R19 D29 D35 1 0.13376 -0.11894 0.11751 0.11167 -0.10964 RFO step: Lambda0=5.856221073D-05 Lambda=-1.44698914D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01789785 RMS(Int)= 0.00011093 Iteration 2 RMS(Cart)= 0.00014485 RMS(Int)= 0.00003495 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63933 -0.00235 0.00000 -0.00946 -0.00949 2.62984 R2 2.65374 -0.00205 0.00000 -0.00276 -0.00277 2.65097 R3 2.05549 -0.00020 0.00000 -0.00010 -0.00010 2.05539 R4 2.86092 0.00028 0.00000 0.00064 0.00068 2.86160 R5 2.05508 0.00005 0.00000 -0.00013 -0.00013 2.05495 R6 4.29322 -0.00060 0.00000 0.04018 0.04016 4.33338 R7 2.63542 -0.00131 0.00000 -0.00496 -0.00494 2.63048 R8 2.86453 -0.00056 0.00000 -0.00281 -0.00283 2.86170 R9 2.05516 -0.00013 0.00000 -0.00022 -0.00022 2.05494 R10 4.31531 -0.00067 0.00000 0.00638 0.00639 4.32170 R11 2.05505 0.00017 0.00000 0.00060 0.00060 2.05565 R12 2.06637 -0.00003 0.00000 0.00010 0.00010 2.06647 R13 2.07476 0.00003 0.00000 0.00009 0.00009 2.07485 R14 2.94397 -0.00042 0.00000 0.00077 0.00080 2.94477 R15 2.06643 -0.00005 0.00000 -0.00014 -0.00014 2.06629 R16 2.07483 0.00001 0.00000 -0.00002 -0.00002 2.07481 R17 2.64664 0.00012 0.00000 -0.00128 -0.00127 2.64537 R18 2.64767 -0.00017 0.00000 -0.00144 -0.00143 2.64624 R19 2.64199 0.00097 0.00000 0.00058 0.00055 2.64254 R20 2.04155 -0.00010 0.00000 -0.00043 -0.00043 2.04112 R21 2.79624 0.00004 0.00000 -0.00003 -0.00002 2.79622 R22 2.04155 -0.00004 0.00000 -0.00062 -0.00062 2.04094 R23 2.79377 0.00056 0.00000 0.00157 0.00156 2.79532 R24 2.27197 -0.00020 0.00000 -0.00028 -0.00028 2.27169 R25 2.27157 -0.00019 0.00000 0.00021 0.00021 2.27178 A1 2.06500 0.00085 0.00000 0.00476 0.00474 2.06974 A2 2.09538 -0.00004 0.00000 0.00202 0.00204 2.09742 A3 2.09494 -0.00080 0.00000 -0.00695 -0.00694 2.08799 A4 2.08611 -0.00050 0.00000 -0.00230 -0.00231 2.08381 A5 2.08516 0.00037 0.00000 0.00253 0.00252 2.08768 A6 1.65372 -0.00017 0.00000 -0.00046 -0.00048 1.65324 A7 2.02346 0.00001 0.00000 0.00363 0.00362 2.02708 A8 1.73174 0.00077 0.00000 -0.00236 -0.00241 1.72934 A9 1.72247 -0.00034 0.00000 -0.00604 -0.00598 1.71649 A10 2.07994 -0.00006 0.00000 0.00252 0.00252 2.08246 A11 2.09035 -0.00002 0.00000 -0.00339 -0.00344 2.08691 A12 1.66013 -0.00024 0.00000 -0.00331 -0.00333 1.65680 A13 2.02416 -0.00004 0.00000 0.00252 0.00256 2.02673 A14 1.72425 0.00084 0.00000 0.00692 0.00687 1.73113 A15 1.72401 -0.00030 0.00000 -0.00729 -0.00727 1.71674 A16 2.07058 -0.00007 0.00000 -0.00170 -0.00168 2.06890 A17 2.09085 -0.00028 0.00000 -0.00233 -0.00234 2.08851 A18 2.09443 0.00038 0.00000 0.00352 0.00351 2.09794 A19 1.93347 0.00010 0.00000 0.00008 0.00010 1.93356 A20 1.85842 0.00010 0.00000 -0.00022 -0.00022 1.85820 A21 1.97036 -0.00025 0.00000 -0.00082 -0.00083 1.96953 A22 1.83867 -0.00005 0.00000 0.00080 0.00080 1.83946 A23 1.94888 0.00008 0.00000 0.00078 0.00077 1.94965 A24 1.90682 0.00004 0.00000 -0.00059 -0.00056 1.90626 A25 1.96928 -0.00031 0.00000 0.00002 -0.00005 1.96923 A26 1.93151 0.00019 0.00000 0.00260 0.00262 1.93413 A27 1.85912 0.00001 0.00000 -0.00154 -0.00151 1.85761 A28 1.94882 0.00011 0.00000 0.00014 0.00016 1.94897 A29 1.90677 0.00008 0.00000 -0.00037 -0.00034 1.90643 A30 1.84148 -0.00008 0.00000 -0.00107 -0.00108 1.84039 A31 1.89951 0.00015 0.00000 -0.00028 -0.00029 1.89922 A32 1.86741 -0.00020 0.00000 0.00103 0.00090 1.86831 A33 1.58332 0.00014 0.00000 0.00384 0.00385 1.58717 A34 1.74761 0.00025 0.00000 -0.01064 -0.01053 1.73708 A35 2.20520 -0.00012 0.00000 0.00035 0.00040 2.20560 A36 1.87151 -0.00008 0.00000 0.00098 0.00093 1.87245 A37 2.07855 0.00011 0.00000 0.00107 0.00107 2.07962 A38 1.86957 -0.00043 0.00000 -0.00445 -0.00457 1.86500 A39 1.59738 0.00018 0.00000 -0.00781 -0.00772 1.58966 A40 1.73058 0.00039 0.00000 0.00132 0.00134 1.73192 A41 2.20391 -0.00006 0.00000 0.00208 0.00204 2.20596 A42 1.87443 -0.00028 0.00000 -0.00222 -0.00224 1.87219 A43 2.07572 0.00031 0.00000 0.00674 0.00671 2.08244 A44 1.88597 0.00012 0.00000 0.00006 0.00004 1.88602 A45 2.12029 -0.00008 0.00000 0.00038 0.00039 2.12067 A46 2.27673 -0.00004 0.00000 -0.00042 -0.00041 2.27631 A47 1.88437 0.00010 0.00000 0.00206 0.00202 1.88639 A48 2.12085 -0.00006 0.00000 -0.00103 -0.00101 2.11984 A49 2.27773 -0.00003 0.00000 -0.00101 -0.00099 2.27674 D1 -0.62259 -0.00035 0.00000 0.00233 0.00232 -0.62027 D2 2.97596 -0.00008 0.00000 -0.00801 -0.00803 2.96793 D3 1.18221 0.00034 0.00000 -0.00122 -0.00128 1.18092 D4 2.77026 -0.00030 0.00000 0.00407 0.00409 2.77435 D5 0.08562 -0.00003 0.00000 -0.00626 -0.00626 0.07936 D6 -1.70813 0.00039 0.00000 0.00053 0.00049 -1.70764 D7 0.00576 0.00010 0.00000 -0.00467 -0.00467 0.00109 D8 -2.88696 -0.00003 0.00000 -0.00290 -0.00288 -2.88984 D9 2.89616 0.00017 0.00000 -0.00509 -0.00511 2.89105 D10 0.00344 0.00004 0.00000 -0.00331 -0.00332 0.00012 D11 2.77663 0.00013 0.00000 0.00713 0.00712 2.78375 D12 -1.51607 0.00018 0.00000 0.00800 0.00799 -1.50809 D13 0.57623 0.00014 0.00000 0.00666 0.00667 0.58290 D14 -0.80630 -0.00003 0.00000 0.01691 0.01691 -0.78939 D15 1.18418 0.00001 0.00000 0.01777 0.01778 1.20196 D16 -3.00670 -0.00002 0.00000 0.01643 0.01646 -2.99024 D17 1.01631 0.00000 0.00000 0.00974 0.00977 1.02609 D18 3.00680 0.00004 0.00000 0.01060 0.01064 3.01744 D19 -1.18408 0.00001 0.00000 0.00926 0.00932 -1.17476 D20 -1.04509 0.00040 0.00000 0.02444 0.02442 -1.02067 D21 1.20404 0.00029 0.00000 0.02218 0.02220 1.22624 D22 -2.99115 0.00068 0.00000 0.02765 0.02767 -2.96348 D23 1.06611 0.00000 0.00000 0.02150 0.02146 1.08757 D24 -2.96795 -0.00012 0.00000 0.01924 0.01925 -2.94870 D25 -0.87996 0.00028 0.00000 0.02470 0.02471 -0.85525 D26 3.12965 0.00012 0.00000 0.02307 0.02305 -3.13049 D27 -0.90440 0.00000 0.00000 0.02081 0.02083 -0.88357 D28 1.18359 0.00040 0.00000 0.02628 0.02630 1.20989 D29 0.62326 0.00041 0.00000 -0.00113 -0.00113 0.62213 D30 -2.76773 0.00044 0.00000 -0.00376 -0.00379 -2.77152 D31 -2.97583 0.00009 0.00000 0.00354 0.00355 -2.97227 D32 -0.08363 0.00013 0.00000 0.00090 0.00090 -0.08274 D33 -1.17526 -0.00041 0.00000 -0.00780 -0.00773 -1.18299 D34 1.71693 -0.00038 0.00000 -0.01043 -0.01039 1.70654 D35 -0.60427 -0.00012 0.00000 0.01128 0.01127 -0.59300 D36 -2.80218 -0.00019 0.00000 0.00901 0.00902 -2.79316 D37 1.48780 -0.00020 0.00000 0.00982 0.00983 1.49763 D38 2.97794 0.00017 0.00000 0.00830 0.00829 2.98623 D39 0.78003 0.00011 0.00000 0.00603 0.00604 0.78607 D40 -1.21318 0.00010 0.00000 0.00685 0.00684 -1.20633 D41 1.15741 0.00008 0.00000 0.01220 0.01217 1.16958 D42 -1.04050 0.00001 0.00000 0.00993 0.00991 -1.03058 D43 -3.03371 0.00000 0.00000 0.01075 0.01072 -3.02298 D44 0.98606 -0.00010 0.00000 0.02383 0.02387 1.00993 D45 -1.25812 0.00003 0.00000 0.02164 0.02165 -1.23647 D46 2.93505 -0.00014 0.00000 0.02097 0.02098 2.95603 D47 -1.11882 -0.00014 0.00000 0.02065 0.02071 -1.09811 D48 2.92018 -0.00001 0.00000 0.01846 0.01849 2.93867 D49 0.83018 -0.00019 0.00000 0.01779 0.01782 0.84799 D50 3.10163 -0.00023 0.00000 0.01811 0.01817 3.11979 D51 0.85744 -0.00011 0.00000 0.01592 0.01594 0.87339 D52 -1.23257 -0.00028 0.00000 0.01526 0.01527 -1.21729 D53 0.02014 -0.00011 0.00000 -0.01356 -0.01355 0.00659 D54 2.20871 0.00000 0.00000 -0.00995 -0.00995 2.19876 D55 -2.04427 0.00001 0.00000 -0.01141 -0.01140 -2.05567 D56 -2.17197 -0.00011 0.00000 -0.01366 -0.01364 -2.18561 D57 0.01660 0.00000 0.00000 -0.01004 -0.01004 0.00656 D58 2.04681 0.00002 0.00000 -0.01150 -0.01149 2.03532 D59 2.08438 -0.00011 0.00000 -0.01473 -0.01472 2.06966 D60 -2.01023 0.00000 0.00000 -0.01111 -0.01112 -2.02135 D61 0.01997 0.00001 0.00000 -0.01258 -0.01257 0.00741 D62 -0.11930 0.00000 0.00000 -0.00237 -0.00233 -0.12163 D63 3.04179 -0.00001 0.00000 -0.00312 -0.00307 3.03872 D64 0.12817 -0.00007 0.00000 -0.00715 -0.00719 0.12097 D65 -3.03450 -0.00004 0.00000 -0.00656 -0.00662 -3.04111 D66 0.03160 -0.00010 0.00000 -0.02555 -0.02547 0.00613 D67 -1.80277 0.00005 0.00000 -0.01237 -0.01231 -1.81508 D68 1.87679 0.00005 0.00000 -0.02681 -0.02675 1.85004 D69 1.84596 -0.00014 0.00000 -0.01938 -0.01937 1.82660 D70 0.01159 0.00002 0.00000 -0.00621 -0.00620 0.00539 D71 -2.59203 0.00001 0.00000 -0.02064 -0.02064 -2.61267 D72 -1.83065 -0.00027 0.00000 -0.01441 -0.01439 -1.84504 D73 2.61816 -0.00011 0.00000 -0.00124 -0.00122 2.61693 D74 0.01454 -0.00012 0.00000 -0.01568 -0.01567 -0.00113 D75 -1.88261 0.00020 0.00000 0.01445 0.01455 -1.86807 D76 1.23713 0.00021 0.00000 0.01531 0.01539 1.25252 D77 0.06318 0.00006 0.00000 0.01159 0.01159 0.07477 D78 -3.10026 0.00007 0.00000 0.01245 0.01243 -3.08783 D79 2.71555 -0.00013 0.00000 0.01588 0.01590 2.73145 D80 -0.44789 -0.00013 0.00000 0.01674 0.01674 -0.43115 D81 1.85479 -0.00026 0.00000 0.00956 0.00945 1.86425 D82 -1.26318 -0.00030 0.00000 0.00890 0.00880 -1.25438 D83 -0.08742 0.00013 0.00000 0.01454 0.01456 -0.07287 D84 3.07779 0.00009 0.00000 0.01387 0.01390 3.09170 D85 -2.73747 0.00024 0.00000 0.00276 0.00275 -2.73472 D86 0.42774 0.00020 0.00000 0.00209 0.00210 0.42984 Item Value Threshold Converged? Maximum Force 0.002346 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.077716 0.001800 NO RMS Displacement 0.017894 0.001200 NO Predicted change in Energy=-4.426203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.453185 -0.760056 -0.546480 2 6 0 1.473167 -1.423107 0.186066 3 6 0 1.536592 1.308923 0.260138 4 6 0 2.485659 0.641908 -0.509278 5 1 0 3.019098 -1.291067 -1.308571 6 1 0 3.076296 1.186375 -1.242776 7 6 0 1.036576 -0.861017 1.522675 8 1 0 0.053088 -1.247771 1.803711 9 1 0 1.732349 -1.262264 2.271294 10 6 0 1.077648 0.696123 1.566698 11 1 0 0.117222 1.116708 1.876995 12 1 0 1.798029 1.017423 2.330437 13 1 0 1.443028 2.389277 0.179042 14 1 0 1.327297 -2.491419 0.044848 15 8 0 -1.954760 0.015076 0.345508 16 6 0 -0.235366 0.721531 -1.060938 17 6 0 -0.267039 -0.675728 -1.106810 18 1 0 0.107829 1.380526 -1.844893 19 1 0 0.051351 -1.297187 -1.930737 20 6 0 -1.347257 1.158026 -0.187630 21 8 0 -1.727530 2.262332 0.096989 22 6 0 -1.397594 -1.117315 -0.261269 23 8 0 -1.826015 -2.219618 -0.045380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391652 0.000000 3 C 2.402384 2.733770 0.000000 4 C 1.402833 2.402692 1.391991 0.000000 5 H 1.087664 2.154362 3.379145 2.158661 0.000000 6 H 2.159094 3.379498 2.155100 1.087803 2.478976 7 C 2.509657 1.514292 2.559816 2.913324 3.483000 8 H 3.394367 2.159662 3.334679 3.852039 4.299463 9 H 2.951553 2.107420 3.270179 3.453248 3.804206 10 C 2.911714 2.560023 1.514349 2.509005 3.998165 11 H 3.853855 3.338935 2.160043 3.395472 4.936202 12 H 3.444606 3.264973 2.107003 2.945815 4.479119 13 H 3.386014 3.812509 1.087426 2.148060 4.271056 14 H 2.148234 1.087433 3.812185 3.386236 2.476848 15 O 4.563601 3.720817 3.724362 4.565184 5.401967 16 C 3.112566 3.012238 2.286943 2.777526 3.834502 17 C 2.778614 2.293125 3.010062 3.109751 3.349334 18 H 3.430548 3.721465 2.545122 2.825509 3.987548 19 H 2.823735 2.553090 3.714523 3.421475 3.032267 20 C 4.272138 3.841443 2.922302 3.880861 5.130265 21 O 5.198774 4.882095 3.404423 4.554590 6.093661 22 C 3.877818 2.921453 3.842908 4.270366 4.542488 23 O 4.548953 3.401852 4.883756 5.195581 5.092442 6 7 8 9 10 6 H 0.000000 7 C 3.999999 0.000000 8 H 4.934160 1.093530 0.000000 9 H 4.488954 1.097966 1.743204 0.000000 10 C 3.482539 1.558304 2.210119 2.181827 0.000000 11 H 4.300458 2.209559 2.366484 2.902346 1.093432 12 H 3.798731 2.181932 2.907467 2.281400 1.097943 13 H 2.477115 3.540475 4.218957 4.218409 2.219428 14 H 4.271199 2.219617 2.502772 2.575257 3.541014 15 O 5.404268 3.331870 2.784348 4.351440 3.339256 16 C 3.349067 3.285933 3.488204 4.348691 2.937537 17 C 3.829334 2.940737 2.983429 3.969025 3.292082 18 H 3.035133 4.150615 4.497027 5.154260 3.612189 19 H 3.973872 3.617591 3.734775 4.525929 4.154350 20 C 4.547742 3.561508 3.422611 4.624725 3.028396 21 O 5.101901 4.407740 4.290026 5.396400 3.532998 22 C 5.126991 3.028750 2.526982 4.028825 3.571672 23 O 6.088283 3.535395 2.809742 4.352638 4.419457 11 12 13 14 15 11 H 0.000000 12 H 1.743726 0.000000 13 H 2.502047 2.576142 0.000000 14 H 4.223698 4.213962 4.883911 0.000000 15 O 2.802170 4.362118 4.148434 4.140630 0.000000 16 C 2.985287 3.965309 2.671317 3.740016 2.330984 17 C 3.501940 4.352693 3.737914 2.676743 2.331275 18 H 3.731239 4.519071 2.626147 4.477743 3.304026 19 H 4.508886 5.154212 4.469669 2.637643 3.305724 20 C 2.531616 4.031532 3.071826 4.530533 1.399868 21 O 2.807844 4.355187 3.174159 5.650914 2.272345 22 C 3.443501 4.635305 4.534224 3.067067 1.400329 23 O 4.313093 5.408940 5.654990 3.166290 2.272273 16 17 18 19 20 16 C 0.000000 17 C 1.398370 0.000000 18 H 1.080113 2.216636 0.000000 19 H 2.216749 1.080018 2.679684 0.000000 20 C 1.479695 2.318279 2.216597 3.320030 0.000000 21 O 2.437502 3.494905 2.813721 4.466124 1.202126 22 C 2.317671 1.479221 3.318641 2.217864 2.277088 23 O 3.494550 2.437342 4.465315 2.816017 3.414370 21 22 23 21 O 0.000000 22 C 3.414559 0.000000 23 O 4.485292 1.202175 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333184 -0.707736 -0.697316 2 6 0 1.409056 -1.367966 0.106908 3 6 0 1.413017 1.365768 0.093457 4 6 0 2.335102 0.695075 -0.705021 5 1 0 2.869996 -1.250526 -1.472058 6 1 0 2.873200 1.228411 -1.485610 7 6 0 1.031124 -0.772998 1.447155 8 1 0 0.073164 -1.171626 1.792431 9 1 0 1.774762 -1.135092 2.169249 10 6 0 1.038392 0.785278 1.441025 11 1 0 0.086306 1.194819 1.789452 12 1 0 1.790660 1.146206 2.154680 13 1 0 1.290279 2.440721 -0.015656 14 1 0 1.280683 -2.443130 0.006641 15 8 0 -2.037971 0.000577 0.406198 16 6 0 -0.412483 0.698551 -1.111731 17 6 0 -0.414169 -0.699818 -1.112866 18 1 0 -0.126743 1.339402 -1.932892 19 1 0 -0.125651 -1.340282 -1.933233 20 6 0 -1.486263 1.138713 -0.193717 21 8 0 -1.876372 2.243116 0.076865 22 6 0 -1.487716 -1.138375 -0.194574 23 8 0 -1.878422 -2.242175 0.077820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962405 0.8571989 0.6603130 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1210070274 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.008161 -0.001230 -0.008158 Ang= -1.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679308060 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0092 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 -0.000117606 -0.000328633 -0.000037323 2 6 -0.000022973 0.000041007 -0.000297300 3 6 0.000126406 0.000079539 -0.000351961 4 6 -0.000206879 0.000392227 0.000258954 5 1 0.000007434 -0.000069140 0.000006081 6 1 -0.000047736 -0.000009959 0.000078391 7 6 0.000032946 -0.000078138 0.000072323 8 1 0.000010566 0.000021758 0.000042385 9 1 0.000014499 0.000008550 -0.000021225 10 6 0.000068231 -0.000062950 0.000051492 11 1 -0.000035242 0.000047857 0.000019339 12 1 -0.000023625 -0.000023675 0.000023257 13 1 -0.000060619 0.000035693 0.000046959 14 1 -0.000009022 -0.000023101 0.000060800 15 8 0.000063526 -0.000006412 0.000011847 16 6 0.000191881 -0.000069041 -0.000161588 17 6 -0.000017915 0.000399085 0.000273417 18 1 -0.000000014 -0.000044054 -0.000082014 19 1 -0.000001326 -0.000070699 -0.000010426 20 6 0.000040584 -0.000064760 -0.000008711 21 8 0.000014202 0.000026380 0.000015947 22 6 0.000012060 -0.000196999 0.000075504 23 8 -0.000039378 -0.000004535 -0.000066147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399085 RMS 0.000123865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329331 RMS 0.000056073 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 23 24 25 30 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02924 0.00048 0.00216 0.00396 0.00972 Eigenvalues --- 0.01086 0.01184 0.01507 0.01661 0.02341 Eigenvalues --- 0.02397 0.02573 0.02653 0.03204 0.03449 Eigenvalues --- 0.03517 0.03761 0.03954 0.04079 0.04337 Eigenvalues --- 0.04377 0.04730 0.04931 0.05049 0.06104 Eigenvalues --- 0.06440 0.06881 0.07116 0.07877 0.08852 Eigenvalues --- 0.10135 0.10414 0.10914 0.11308 0.11889 Eigenvalues --- 0.14379 0.14748 0.17595 0.18090 0.19825 Eigenvalues --- 0.20757 0.21759 0.24168 0.24880 0.25056 Eigenvalues --- 0.25926 0.27185 0.28174 0.28436 0.28932 Eigenvalues --- 0.29009 0.29284 0.29339 0.29490 0.29563 Eigenvalues --- 0.29645 0.29836 0.29897 0.31549 0.35760 Eigenvalues --- 0.36977 0.75134 0.76088 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D79 1 0.62736 0.51926 -0.18041 0.15581 0.14170 D30 D73 R19 D29 D35 1 -0.12945 0.12249 -0.11640 -0.11448 0.10991 RFO step: Lambda0=1.568921455D-07 Lambda=-2.06654885D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01982061 RMS(Int)= 0.00014922 Iteration 2 RMS(Cart)= 0.00019492 RMS(Int)= 0.00004689 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62984 -0.00017 0.00000 0.00017 0.00020 2.63005 R2 2.65097 0.00033 0.00000 0.00542 0.00548 2.65645 R3 2.05539 0.00003 0.00000 0.00021 0.00021 2.05560 R4 2.86160 0.00008 0.00000 0.00097 0.00094 2.86254 R5 2.05495 0.00002 0.00000 0.00018 0.00018 2.05513 R6 4.33338 -0.00012 0.00000 -0.01810 -0.01810 4.31528 R7 2.63048 -0.00031 0.00000 -0.00298 -0.00297 2.62752 R8 2.86170 0.00012 0.00000 0.00158 0.00157 2.86327 R9 2.05494 0.00004 0.00000 0.00033 0.00033 2.05527 R10 4.32170 -0.00008 0.00000 0.01118 0.01118 4.33287 R11 2.05565 -0.00008 0.00000 -0.00065 -0.00065 2.05500 R12 2.06647 0.00000 0.00000 -0.00015 -0.00015 2.06633 R13 2.07485 -0.00001 0.00000 -0.00013 -0.00013 2.07473 R14 2.94477 0.00007 0.00000 -0.00036 -0.00040 2.94437 R15 2.06629 0.00006 0.00000 0.00035 0.00035 2.06664 R16 2.07481 -0.00001 0.00000 -0.00013 -0.00013 2.07468 R17 2.64537 0.00003 0.00000 0.00148 0.00147 2.64683 R18 2.64624 -0.00002 0.00000 -0.00022 -0.00023 2.64601 R19 2.64254 -0.00012 0.00000 -0.00186 -0.00186 2.64067 R20 2.04112 0.00003 0.00000 0.00003 0.00003 2.04115 R21 2.79622 -0.00004 0.00000 -0.00134 -0.00133 2.79488 R22 2.04094 0.00005 0.00000 0.00059 0.00059 2.04153 R23 2.79532 0.00002 0.00000 0.00057 0.00057 2.79590 R24 2.27169 0.00002 0.00000 0.00017 0.00017 2.27185 R25 2.27178 0.00001 0.00000 -0.00008 -0.00008 2.27170 A1 2.06974 -0.00005 0.00000 -0.00192 -0.00197 2.06777 A2 2.09742 -0.00003 0.00000 -0.00010 -0.00008 2.09734 A3 2.08799 0.00008 0.00000 0.00270 0.00272 2.09071 A4 2.08381 -0.00001 0.00000 -0.00286 -0.00289 2.08092 A5 2.08768 0.00003 0.00000 0.00135 0.00135 2.08903 A6 1.65324 -0.00004 0.00000 0.00561 0.00555 1.65879 A7 2.02708 -0.00002 0.00000 -0.00231 -0.00231 2.02476 A8 1.72934 0.00002 0.00000 0.00098 0.00096 1.73029 A9 1.71649 0.00003 0.00000 0.00220 0.00226 1.71875 A10 2.08246 -0.00005 0.00000 0.00195 0.00191 2.08436 A11 2.08691 0.00005 0.00000 0.00358 0.00360 2.09052 A12 1.65680 -0.00006 0.00000 -0.00646 -0.00650 1.65030 A13 2.02673 0.00000 0.00000 -0.00198 -0.00199 2.02474 A14 1.73113 0.00003 0.00000 -0.00238 -0.00242 1.72871 A15 1.71674 0.00004 0.00000 0.00096 0.00103 1.71777 A16 2.06890 0.00008 0.00000 0.00187 0.00181 2.07071 A17 2.08851 -0.00001 0.00000 -0.00050 -0.00048 2.08803 A18 2.09794 -0.00008 0.00000 -0.00227 -0.00225 2.09569 A19 1.93356 0.00002 0.00000 0.00053 0.00058 1.93414 A20 1.85820 0.00000 0.00000 -0.00109 -0.00105 1.85715 A21 1.96953 0.00000 0.00000 -0.00011 -0.00025 1.96928 A22 1.83946 0.00000 0.00000 0.00155 0.00153 1.84099 A23 1.94965 -0.00004 0.00000 -0.00031 -0.00029 1.94936 A24 1.90626 0.00002 0.00000 -0.00051 -0.00045 1.90581 A25 1.96923 0.00000 0.00000 0.00146 0.00134 1.97057 A26 1.93413 0.00000 0.00000 -0.00099 -0.00095 1.93318 A27 1.85761 0.00001 0.00000 0.00077 0.00080 1.85841 A28 1.94897 0.00000 0.00000 0.00072 0.00073 1.94970 A29 1.90643 0.00000 0.00000 -0.00017 -0.00011 1.90632 A30 1.84039 -0.00001 0.00000 -0.00202 -0.00204 1.83836 A31 1.89922 0.00001 0.00000 0.00015 0.00015 1.89937 A32 1.86831 0.00004 0.00000 -0.00524 -0.00544 1.86287 A33 1.58717 0.00004 0.00000 0.00638 0.00649 1.59366 A34 1.73708 -0.00008 0.00000 -0.01180 -0.01176 1.72533 A35 2.20560 0.00000 0.00000 0.00115 0.00113 2.20673 A36 1.87245 -0.00005 0.00000 0.00009 0.00010 1.87255 A37 2.07962 0.00005 0.00000 0.00370 0.00368 2.08330 A38 1.86500 0.00004 0.00000 0.00728 0.00707 1.87207 A39 1.58966 0.00000 0.00000 -0.00744 -0.00735 1.58231 A40 1.73192 -0.00007 0.00000 0.00970 0.00976 1.74169 A41 2.20596 -0.00003 0.00000 -0.00014 -0.00014 2.20582 A42 1.87219 0.00010 0.00000 0.00116 0.00115 1.87333 A43 2.08244 -0.00007 0.00000 -0.00549 -0.00550 2.07694 A44 1.88602 0.00002 0.00000 -0.00014 -0.00014 1.88587 A45 2.12067 0.00000 0.00000 -0.00067 -0.00067 2.12000 A46 2.27631 -0.00002 0.00000 0.00078 0.00078 2.27709 A47 1.88639 -0.00009 0.00000 -0.00112 -0.00112 1.88527 A48 2.11984 0.00006 0.00000 0.00137 0.00136 2.12120 A49 2.27674 0.00003 0.00000 -0.00021 -0.00022 2.27652 D1 -0.62027 -0.00001 0.00000 -0.00136 -0.00135 -0.62163 D2 2.96793 0.00002 0.00000 0.00874 0.00872 2.97665 D3 1.18092 -0.00001 0.00000 0.00252 0.00244 1.18337 D4 2.77435 -0.00003 0.00000 -0.00476 -0.00473 2.76962 D5 0.07936 0.00000 0.00000 0.00534 0.00535 0.08471 D6 -1.70764 -0.00003 0.00000 -0.00088 -0.00093 -1.70857 D7 0.00109 -0.00003 0.00000 -0.00846 -0.00846 -0.00737 D8 -2.88984 0.00000 0.00000 -0.00412 -0.00409 -2.89393 D9 2.89105 -0.00003 0.00000 -0.00549 -0.00551 2.88554 D10 0.00012 0.00000 0.00000 -0.00115 -0.00114 -0.00102 D11 2.78375 0.00000 0.00000 0.02186 0.02181 2.80556 D12 -1.50809 0.00000 0.00000 0.02334 0.02332 -1.48477 D13 0.58290 0.00003 0.00000 0.02194 0.02193 0.60483 D14 -0.78939 -0.00002 0.00000 0.01302 0.01302 -0.77637 D15 1.20196 -0.00001 0.00000 0.01451 0.01452 1.21649 D16 -2.99024 0.00001 0.00000 0.01310 0.01314 -2.97710 D17 1.02609 0.00003 0.00000 0.01543 0.01547 1.04156 D18 3.01744 0.00004 0.00000 0.01691 0.01698 3.03442 D19 -1.17476 0.00006 0.00000 0.01550 0.01560 -1.15917 D20 -1.02067 0.00005 0.00000 0.02740 0.02747 -0.99320 D21 1.22624 0.00002 0.00000 0.02620 0.02622 1.25246 D22 -2.96348 -0.00005 0.00000 0.02024 0.02023 -2.94325 D23 1.08757 0.00003 0.00000 0.02596 0.02600 1.11357 D24 -2.94870 0.00000 0.00000 0.02475 0.02475 -2.92396 D25 -0.85525 -0.00007 0.00000 0.01880 0.01876 -0.83649 D26 -3.13049 0.00002 0.00000 0.02437 0.02442 -3.10607 D27 -0.88357 0.00000 0.00000 0.02317 0.02317 -0.86041 D28 1.20989 -0.00008 0.00000 0.01721 0.01718 1.22706 D29 0.62213 0.00003 0.00000 -0.00211 -0.00212 0.62001 D30 -2.77152 0.00001 0.00000 -0.00621 -0.00624 -2.77777 D31 -2.97227 0.00003 0.00000 0.00609 0.00611 -2.96616 D32 -0.08274 0.00001 0.00000 0.00199 0.00199 -0.08074 D33 -1.18299 0.00004 0.00000 0.00410 0.00417 -1.17882 D34 1.70654 0.00002 0.00000 0.00000 0.00005 1.70659 D35 -0.59300 0.00000 0.00000 0.02227 0.02225 -0.57074 D36 -2.79316 0.00000 0.00000 0.02096 0.02099 -2.77217 D37 1.49763 0.00001 0.00000 0.02341 0.02343 1.52105 D38 2.98623 -0.00001 0.00000 0.01298 0.01295 2.99917 D39 0.78607 -0.00001 0.00000 0.01167 0.01169 0.79775 D40 -1.20633 0.00000 0.00000 0.01412 0.01412 -1.19221 D41 1.16958 -0.00007 0.00000 0.01375 0.01365 1.18323 D42 -1.03058 -0.00006 0.00000 0.01244 0.01239 -1.01819 D43 -3.02298 -0.00006 0.00000 0.01489 0.01482 -3.00816 D44 1.00993 0.00003 0.00000 0.02741 0.02732 1.03726 D45 -1.23647 0.00000 0.00000 0.02497 0.02494 -1.21153 D46 2.95603 -0.00004 0.00000 0.02126 0.02127 2.97730 D47 -1.09811 0.00009 0.00000 0.02742 0.02736 -1.07075 D48 2.93867 0.00006 0.00000 0.02498 0.02497 2.96365 D49 0.84799 0.00001 0.00000 0.02127 0.02130 0.86929 D50 3.11979 0.00007 0.00000 0.02983 0.02978 -3.13361 D51 0.87339 0.00004 0.00000 0.02740 0.02739 0.90078 D52 -1.21729 0.00000 0.00000 0.02369 0.02372 -1.19357 D53 0.00659 -0.00001 0.00000 -0.02973 -0.02974 -0.02315 D54 2.19876 -0.00001 0.00000 -0.02933 -0.02937 2.16939 D55 -2.05567 -0.00003 0.00000 -0.03149 -0.03150 -2.08718 D56 -2.18561 -0.00001 0.00000 -0.03011 -0.03008 -2.21569 D57 0.00656 -0.00002 0.00000 -0.02971 -0.02971 -0.02315 D58 2.03532 -0.00003 0.00000 -0.03187 -0.03185 2.00347 D59 2.06966 0.00000 0.00000 -0.03151 -0.03150 2.03816 D60 -2.02135 0.00000 0.00000 -0.03111 -0.03113 -2.05248 D61 0.00741 -0.00002 0.00000 -0.03326 -0.03327 -0.02586 D62 -0.12163 -0.00001 0.00000 0.00053 0.00057 -0.12106 D63 3.03872 -0.00001 0.00000 0.00228 0.00234 3.04105 D64 0.12097 0.00002 0.00000 -0.00147 -0.00151 0.11946 D65 -3.04111 0.00004 0.00000 -0.00003 -0.00009 -3.04120 D66 0.00613 -0.00005 0.00000 -0.03108 -0.03111 -0.02498 D67 -1.81508 -0.00007 0.00000 -0.02715 -0.02711 -1.84220 D68 1.85004 -0.00007 0.00000 -0.01676 -0.01674 1.83330 D69 1.82660 0.00003 0.00000 -0.02634 -0.02641 1.80019 D70 0.00539 0.00001 0.00000 -0.02241 -0.02242 -0.01703 D71 -2.61267 0.00001 0.00000 -0.01202 -0.01205 -2.62472 D72 -1.84504 0.00004 0.00000 -0.01569 -0.01574 -1.86078 D73 2.61693 0.00002 0.00000 -0.01176 -0.01174 2.60519 D74 -0.00113 0.00002 0.00000 -0.00137 -0.00137 -0.00250 D75 -1.86807 -0.00001 0.00000 0.01093 0.01105 -1.85702 D76 1.25252 -0.00001 0.00000 0.00895 0.00905 1.26156 D77 0.07477 -0.00001 0.00000 0.00053 0.00051 0.07528 D78 -3.08783 -0.00001 0.00000 -0.00145 -0.00149 -3.08932 D79 2.73145 -0.00001 0.00000 0.00947 0.00948 2.74093 D80 -0.43115 -0.00002 0.00000 0.00749 0.00748 -0.42367 D81 1.86425 0.00002 0.00000 0.01383 0.01372 1.87796 D82 -1.25438 0.00000 0.00000 0.01219 0.01210 -1.24228 D83 -0.07287 -0.00003 0.00000 0.00174 0.00176 -0.07111 D84 3.09170 -0.00005 0.00000 0.00010 0.00014 3.09184 D85 -2.73472 -0.00004 0.00000 0.00955 0.00953 -2.72520 D86 0.42984 -0.00006 0.00000 0.00791 0.00791 0.43775 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.077218 0.001800 NO RMS Displacement 0.019823 0.001200 NO Predicted change in Energy=-1.058354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.453428 -0.754438 -0.554815 2 6 0 1.476400 -1.425385 0.174735 3 6 0 1.531829 1.308197 0.269419 4 6 0 2.483479 0.649961 -0.501528 5 1 0 3.018740 -1.278335 -1.322413 6 1 0 3.073318 1.203162 -1.228597 7 6 0 1.048769 -0.874694 1.519526 8 1 0 0.076406 -1.279180 1.813702 9 1 0 1.763454 -1.264979 2.255926 10 6 0 1.062980 0.682603 1.567334 11 1 0 0.091147 1.087110 1.863836 12 1 0 1.764534 1.014029 2.344063 13 1 0 1.431623 2.388769 0.197296 14 1 0 1.334750 -2.493894 0.030038 15 8 0 -1.952274 0.043587 0.346489 16 6 0 -0.230519 0.717199 -1.072987 17 6 0 -0.269337 -0.679483 -1.094364 18 1 0 0.124070 1.361298 -1.864243 19 1 0 0.036225 -1.316636 -1.911545 20 6 0 -1.339256 1.174532 -0.207564 21 8 0 -1.713525 2.285385 0.059354 22 6 0 -1.400511 -1.102166 -0.239508 23 8 0 -1.832874 -2.198962 -0.004518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391760 0.000000 3 C 2.404822 2.735783 0.000000 4 C 1.405731 2.403872 1.390421 0.000000 5 H 1.087775 2.154504 3.381565 2.163026 0.000000 6 H 2.161121 3.380643 2.152039 1.087461 2.483870 7 C 2.508070 1.514791 2.561469 2.909918 3.481426 8 H 3.396389 2.160457 3.346279 3.856926 4.300297 9 H 2.938874 2.107009 3.259002 3.433509 3.792154 10 C 2.915809 2.560051 1.515180 2.509795 4.002613 11 H 3.849875 3.329357 2.160233 3.392535 4.931360 12 H 3.464902 3.277155 2.108278 2.957502 4.502335 13 H 3.389617 3.814484 1.087603 2.149002 4.275056 14 H 2.149233 1.087526 3.814713 3.389095 2.478413 15 O 4.567209 3.734057 3.707310 4.556613 5.407743 16 C 3.104479 3.010158 2.292859 2.774323 3.821263 17 C 2.776721 2.283546 3.009148 3.113979 3.349937 18 H 3.408349 3.708346 2.556778 2.815990 3.954788 19 H 2.828366 2.537419 3.726014 3.441613 3.040384 20 C 4.269187 3.851447 2.913504 3.869740 5.123629 21 O 5.194345 4.894768 3.395783 4.539167 6.083068 22 C 3.882419 2.924498 3.829814 4.268956 4.553405 23 O 4.556518 3.403211 4.867897 5.195602 5.111023 6 7 8 9 10 6 H 0.000000 7 C 3.996056 0.000000 8 H 4.939544 1.093453 0.000000 9 H 4.466471 1.097899 1.744103 0.000000 10 C 3.482768 1.558095 2.209665 2.181260 0.000000 11 H 4.297668 2.210037 2.366867 2.912501 1.093617 12 H 3.809539 2.181617 2.896527 2.280712 1.097875 13 H 2.476691 3.541900 4.231221 4.206892 2.218987 14 H 4.274928 2.218596 2.498083 2.578487 3.539388 15 O 5.392780 3.350449 2.831601 4.377776 3.315201 16 C 3.343009 3.300276 3.523167 4.357364 2.940345 17 C 3.838712 2.933927 2.989319 3.962258 3.273375 18 H 3.021111 4.159882 4.527878 5.153707 3.621864 19 H 4.004964 3.604553 3.725652 4.511519 4.141712 20 C 4.529253 3.589544 3.479988 4.652613 3.027044 21 O 5.073844 4.443925 4.357490 5.433175 3.542866 22 C 5.129131 3.024056 2.535408 4.032911 3.538202 23 O 6.094550 3.518559 2.792360 4.349196 4.377226 11 12 13 14 15 11 H 0.000000 12 H 1.742464 0.000000 13 H 2.503707 2.570866 0.000000 14 H 4.211051 4.224328 4.886487 0.000000 15 O 2.750791 4.329748 4.119817 4.164550 0.000000 16 C 2.977454 3.967943 2.677775 3.738696 2.330902 17 C 3.464354 4.339054 3.738425 2.670105 2.330486 18 H 3.738293 4.530072 2.648648 4.462796 3.306796 19 H 4.475993 5.150655 4.486020 2.615693 3.301977 20 C 2.518808 4.021203 3.052221 4.545779 1.400644 21 O 2.819373 4.351222 3.149869 5.668717 2.272687 22 C 3.382608 4.601156 4.516460 3.080781 1.400209 23 O 4.241565 5.364745 5.634265 3.181512 2.272991 16 17 18 19 20 16 C 0.000000 17 C 1.397385 0.000000 18 H 1.080131 2.216363 0.000000 19 H 2.216036 1.080332 2.679792 0.000000 20 C 1.478989 2.317005 2.218285 3.316839 0.000000 21 O 2.437357 3.493878 2.816189 4.463253 1.202213 22 C 2.318115 1.479525 3.321560 2.214930 2.277747 23 O 3.494734 2.437464 4.468071 2.812256 3.415458 21 22 23 21 O 0.000000 22 C 3.415084 0.000000 23 O 4.486390 1.202131 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342827 -0.658868 -0.718096 2 6 0 1.431466 -1.356675 0.068977 3 6 0 1.387526 1.378043 0.131349 4 6 0 2.322066 0.746232 -0.681498 5 1 0 2.886890 -1.170892 -1.508716 6 1 0 2.851665 1.311897 -1.444467 7 6 0 1.053881 -0.805392 1.428428 8 1 0 0.114309 -1.242295 1.777657 9 1 0 1.820358 -1.159227 2.130351 10 6 0 1.011199 0.751823 1.458751 11 1 0 0.041443 1.123328 1.801616 12 1 0 1.739167 1.119152 2.193911 13 1 0 1.242582 2.453096 0.053035 14 1 0 1.323291 -2.431494 -0.056624 15 8 0 -2.037078 -0.015258 0.405112 16 6 0 -0.418632 0.704388 -1.110094 17 6 0 -0.405249 -0.692926 -1.114449 18 1 0 -0.130604 1.351241 -1.925755 19 1 0 -0.118663 -1.328487 -1.939705 20 6 0 -1.497345 1.130762 -0.192493 21 8 0 -1.899251 2.230094 0.081837 22 6 0 -1.473362 -1.146855 -0.196801 23 8 0 -1.850760 -2.256024 0.072333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958609 0.8586079 0.6609102 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3016794605 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.007440 0.000226 -0.005791 Ang= -1.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679284012 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0092 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 -0.000248649 0.001442234 0.000737153 2 6 0.000060322 0.000224944 0.000149857 3 6 -0.000656929 -0.000209466 0.000911711 4 6 0.000496450 -0.001938981 -0.000942548 5 1 0.000057523 0.000289580 0.000007366 6 1 0.000181342 -0.000020837 -0.000150040 7 6 0.000216675 0.000111730 -0.000001032 8 1 -0.000042339 0.000006798 -0.000061101 9 1 -0.000022197 -0.000050803 0.000046420 10 6 -0.000052522 0.000283741 -0.000086413 11 1 0.000089361 -0.000057634 0.000082523 12 1 0.000092873 -0.000003074 -0.000052492 13 1 0.000126821 -0.000107061 -0.000169373 14 1 0.000037351 0.000054862 -0.000187531 15 8 -0.000003364 -0.000072873 0.000048913 16 6 -0.000301059 0.000271036 0.000403499 17 6 0.000317893 -0.001054948 -0.000915913 18 1 -0.000062332 0.000020587 0.000068760 19 1 0.000040590 0.000235519 -0.000056413 20 6 -0.000167933 0.000145560 0.000032062 21 8 -0.000010329 -0.000134359 -0.000056539 22 6 -0.000122309 0.000482547 0.000229728 23 8 -0.000027239 0.000080898 -0.000038596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938981 RMS 0.000421013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001711714 RMS 0.000189269 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 23 24 25 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03019 0.00078 0.00235 0.00425 0.01035 Eigenvalues --- 0.01078 0.01194 0.01492 0.01584 0.02316 Eigenvalues --- 0.02412 0.02622 0.02664 0.03203 0.03440 Eigenvalues --- 0.03570 0.03774 0.03957 0.04082 0.04340 Eigenvalues --- 0.04378 0.04751 0.04934 0.05047 0.06071 Eigenvalues --- 0.06439 0.06883 0.07119 0.07860 0.08868 Eigenvalues --- 0.10136 0.10468 0.10901 0.11342 0.11882 Eigenvalues --- 0.14368 0.14697 0.17642 0.18088 0.19864 Eigenvalues --- 0.20764 0.21868 0.24170 0.24944 0.25110 Eigenvalues --- 0.25993 0.27232 0.28199 0.28437 0.28944 Eigenvalues --- 0.29012 0.29305 0.29355 0.29492 0.29561 Eigenvalues --- 0.29644 0.29839 0.29898 0.31784 0.35852 Eigenvalues --- 0.37340 0.75134 0.76098 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D79 1 0.61281 0.53734 -0.17813 0.15304 0.13791 D30 D73 D29 R19 D35 1 -0.12876 0.12483 -0.11591 -0.11490 0.10919 RFO step: Lambda0=3.813046630D-07 Lambda=-5.69354805D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01553693 RMS(Int)= 0.00008876 Iteration 2 RMS(Cart)= 0.00011721 RMS(Int)= 0.00002786 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63005 -0.00017 0.00000 -0.00078 -0.00076 2.62928 R2 2.65645 -0.00171 0.00000 -0.00455 -0.00452 2.65193 R3 2.05560 -0.00012 0.00000 -0.00013 -0.00013 2.05547 R4 2.86254 -0.00006 0.00000 -0.00053 -0.00054 2.86200 R5 2.05513 -0.00003 0.00000 -0.00012 -0.00012 2.05501 R6 4.31528 0.00017 0.00000 0.01357 0.01357 4.32884 R7 2.62752 0.00085 0.00000 0.00183 0.00184 2.62935 R8 2.86327 -0.00028 0.00000 -0.00124 -0.00125 2.86203 R9 2.05527 -0.00011 0.00000 -0.00026 -0.00026 2.05501 R10 4.33287 0.00013 0.00000 -0.00433 -0.00433 4.32854 R11 2.05500 0.00019 0.00000 0.00047 0.00047 2.05547 R12 2.06633 0.00002 0.00000 0.00014 0.00014 2.06647 R13 2.07473 0.00003 0.00000 0.00006 0.00006 2.07478 R14 2.94437 -0.00017 0.00000 0.00053 0.00051 2.94488 R15 2.06664 -0.00008 0.00000 -0.00017 -0.00017 2.06647 R16 2.07468 0.00002 0.00000 0.00010 0.00010 2.07478 R17 2.64683 -0.00005 0.00000 -0.00087 -0.00087 2.64596 R18 2.64601 -0.00006 0.00000 -0.00017 -0.00017 2.64584 R19 2.64067 0.00016 0.00000 0.00089 0.00089 2.64156 R20 2.04115 -0.00006 0.00000 -0.00002 -0.00002 2.04113 R21 2.79488 0.00009 0.00000 0.00077 0.00077 2.79566 R22 2.04153 -0.00008 0.00000 -0.00039 -0.00039 2.04114 R23 2.79590 0.00016 0.00000 -0.00007 -0.00007 2.79583 R24 2.27185 -0.00014 0.00000 -0.00013 -0.00013 2.27173 R25 2.27170 -0.00007 0.00000 0.00004 0.00004 2.27174 A1 2.06777 0.00040 0.00000 0.00182 0.00180 2.06956 A2 2.09734 0.00006 0.00000 0.00006 0.00007 2.09741 A3 2.09071 -0.00047 0.00000 -0.00242 -0.00241 2.08830 A4 2.08092 -0.00009 0.00000 0.00176 0.00175 2.08267 A5 2.08903 0.00000 0.00000 -0.00079 -0.00080 2.08823 A6 1.65879 -0.00003 0.00000 -0.00419 -0.00422 1.65457 A7 2.02476 0.00006 0.00000 0.00175 0.00175 2.02651 A8 1.73029 0.00024 0.00000 0.00038 0.00037 1.73066 A9 1.71875 -0.00015 0.00000 -0.00228 -0.00225 1.71650 A10 2.08436 0.00001 0.00000 -0.00144 -0.00145 2.08291 A11 2.09052 -0.00002 0.00000 -0.00236 -0.00234 2.08818 A12 1.65030 -0.00006 0.00000 0.00432 0.00429 1.65459 A13 2.02474 -0.00002 0.00000 0.00171 0.00171 2.02644 A14 1.72871 0.00025 0.00000 0.00166 0.00165 1.73036 A15 1.71777 -0.00012 0.00000 -0.00132 -0.00127 1.71650 A16 2.07071 -0.00018 0.00000 -0.00119 -0.00123 2.06948 A17 2.08803 -0.00005 0.00000 0.00023 0.00025 2.08828 A18 2.09569 0.00025 0.00000 0.00170 0.00172 2.09742 A19 1.93414 0.00003 0.00000 -0.00001 0.00001 1.93415 A20 1.85715 -0.00001 0.00000 0.00041 0.00044 1.85759 A21 1.96928 -0.00006 0.00000 0.00034 0.00027 1.96955 A22 1.84099 -0.00001 0.00000 -0.00108 -0.00109 1.83990 A23 1.94936 0.00003 0.00000 -0.00005 -0.00004 1.94932 A24 1.90581 0.00002 0.00000 0.00032 0.00035 1.90616 A25 1.97057 -0.00016 0.00000 -0.00102 -0.00109 1.96948 A26 1.93318 0.00009 0.00000 0.00078 0.00080 1.93398 A27 1.85841 0.00002 0.00000 -0.00048 -0.00046 1.85795 A28 1.94970 0.00005 0.00000 -0.00041 -0.00041 1.94929 A29 1.90632 0.00003 0.00000 -0.00012 -0.00009 1.90623 A30 1.83836 -0.00002 0.00000 0.00142 0.00141 1.83976 A31 1.89937 -0.00002 0.00000 -0.00023 -0.00023 1.89914 A32 1.86287 -0.00011 0.00000 0.00414 0.00403 1.86689 A33 1.59366 -0.00001 0.00000 -0.00547 -0.00540 1.58826 A34 1.72533 0.00016 0.00000 0.00760 0.00762 1.73295 A35 2.20673 -0.00010 0.00000 -0.00069 -0.00070 2.20603 A36 1.87255 0.00013 0.00000 0.00004 0.00005 1.87259 A37 2.08330 -0.00005 0.00000 -0.00208 -0.00209 2.08121 A38 1.87207 -0.00016 0.00000 -0.00518 -0.00531 1.86677 A39 1.58231 0.00008 0.00000 0.00602 0.00607 1.58838 A40 1.74169 0.00017 0.00000 -0.00795 -0.00791 1.73378 A41 2.20582 0.00001 0.00000 -0.00007 -0.00007 2.20574 A42 1.87333 -0.00026 0.00000 -0.00090 -0.00091 1.87243 A43 2.07694 0.00022 0.00000 0.00434 0.00433 2.08127 A44 1.88587 -0.00004 0.00000 0.00008 0.00007 1.88595 A45 2.12000 -0.00001 0.00000 0.00043 0.00043 2.12043 A46 2.27709 0.00004 0.00000 -0.00048 -0.00048 2.27661 A47 1.88527 0.00018 0.00000 0.00073 0.00073 1.88600 A48 2.12120 -0.00012 0.00000 -0.00076 -0.00076 2.12044 A49 2.27652 -0.00006 0.00000 0.00003 0.00003 2.27655 D1 -0.62163 -0.00015 0.00000 0.00064 0.00064 -0.62098 D2 2.97665 -0.00010 0.00000 -0.00639 -0.00641 2.97024 D3 1.18337 0.00009 0.00000 -0.00101 -0.00106 1.18231 D4 2.76962 -0.00007 0.00000 0.00339 0.00341 2.77303 D5 0.08471 -0.00002 0.00000 -0.00365 -0.00364 0.08107 D6 -1.70857 0.00017 0.00000 0.00174 0.00171 -1.70687 D7 -0.00737 0.00013 0.00000 0.00666 0.00666 -0.00071 D8 -2.89393 0.00000 0.00000 0.00315 0.00317 -2.89076 D9 2.88554 0.00013 0.00000 0.00428 0.00427 2.88981 D10 -0.00102 0.00000 0.00000 0.00077 0.00078 -0.00024 D11 2.80556 0.00003 0.00000 -0.01585 -0.01588 2.78968 D12 -1.48477 0.00003 0.00000 -0.01690 -0.01692 -1.50168 D13 0.60483 0.00002 0.00000 -0.01604 -0.01604 0.58879 D14 -0.77637 -0.00003 0.00000 -0.00972 -0.00972 -0.78609 D15 1.21649 -0.00003 0.00000 -0.01077 -0.01076 1.20573 D16 -2.97710 -0.00005 0.00000 -0.00991 -0.00989 -2.98698 D17 1.04156 -0.00005 0.00000 -0.01163 -0.01160 1.02996 D18 3.03442 -0.00005 0.00000 -0.01268 -0.01264 3.02178 D19 -1.15917 -0.00006 0.00000 -0.01182 -0.01176 -1.17093 D20 -0.99320 -0.00006 0.00000 -0.02143 -0.02139 -1.01459 D21 1.25246 -0.00005 0.00000 -0.02042 -0.02041 1.23205 D22 -2.94325 0.00021 0.00000 -0.01564 -0.01565 -2.95891 D23 1.11357 -0.00011 0.00000 -0.02055 -0.02052 1.09305 D24 -2.92396 -0.00010 0.00000 -0.01954 -0.01954 -2.94350 D25 -0.83649 0.00016 0.00000 -0.01476 -0.01478 -0.85127 D26 -3.10607 -0.00002 0.00000 -0.01922 -0.01920 -3.12526 D27 -0.86041 -0.00001 0.00000 -0.01821 -0.01821 -0.87862 D28 1.22706 0.00025 0.00000 -0.01343 -0.01346 1.21361 D29 0.62001 0.00005 0.00000 0.00136 0.00136 0.62136 D30 -2.77777 0.00013 0.00000 0.00466 0.00465 -2.77312 D31 -2.96616 -0.00003 0.00000 -0.00343 -0.00342 -2.96957 D32 -0.08074 0.00005 0.00000 -0.00013 -0.00013 -0.08087 D33 -1.17882 -0.00022 0.00000 -0.00286 -0.00281 -1.18164 D34 1.70659 -0.00013 0.00000 0.00044 0.00048 1.70707 D35 -0.57074 -0.00002 0.00000 -0.01623 -0.01624 -0.58698 D36 -2.77217 -0.00003 0.00000 -0.01550 -0.01548 -2.78765 D37 1.52105 -0.00007 0.00000 -0.01729 -0.01728 1.50377 D38 2.99917 0.00005 0.00000 -0.01064 -0.01066 2.98852 D39 0.79775 0.00004 0.00000 -0.00991 -0.00990 0.78785 D40 -1.19221 0.00001 0.00000 -0.01170 -0.01170 -1.20392 D41 1.18323 0.00006 0.00000 -0.01052 -0.01058 1.17265 D42 -1.01819 0.00005 0.00000 -0.00979 -0.00982 -1.02802 D43 -3.00816 0.00002 0.00000 -0.01158 -0.01162 -3.01978 D44 1.03726 -0.00018 0.00000 -0.02136 -0.02140 1.01585 D45 -1.21153 -0.00004 0.00000 -0.01953 -0.01955 -1.23108 D46 2.97730 0.00000 0.00000 -0.01723 -0.01724 2.96006 D47 -1.07075 -0.00023 0.00000 -0.02120 -0.02123 -1.09198 D48 2.96365 -0.00009 0.00000 -0.01936 -0.01937 2.94428 D49 0.86929 -0.00005 0.00000 -0.01707 -0.01706 0.85223 D50 -3.13361 -0.00024 0.00000 -0.02306 -0.02309 3.12648 D51 0.90078 -0.00010 0.00000 -0.02123 -0.02124 0.87955 D52 -1.19357 -0.00006 0.00000 -0.01894 -0.01893 -1.21250 D53 -0.02315 0.00003 0.00000 0.02181 0.02180 -0.00135 D54 2.16939 0.00007 0.00000 0.02170 0.02169 2.19108 D55 -2.08718 0.00009 0.00000 0.02312 0.02311 -2.06406 D56 -2.21569 0.00002 0.00000 0.02159 0.02161 -2.19409 D57 -0.02315 0.00005 0.00000 0.02149 0.02149 -0.00166 D58 2.00347 0.00007 0.00000 0.02291 0.02292 2.02639 D59 2.03816 0.00000 0.00000 0.02275 0.02275 2.06091 D60 -2.05248 0.00003 0.00000 0.02264 0.02263 -2.02985 D61 -0.02586 0.00005 0.00000 0.02406 0.02406 -0.00180 D62 -0.12106 -0.00001 0.00000 -0.00130 -0.00128 -0.12234 D63 3.04105 -0.00001 0.00000 -0.00237 -0.00234 3.03871 D64 0.11946 -0.00001 0.00000 0.00295 0.00292 0.12238 D65 -3.04120 0.00002 0.00000 0.00265 0.00262 -3.03858 D66 -0.02498 0.00012 0.00000 0.02427 0.02424 -0.00074 D67 -1.84220 0.00014 0.00000 0.02056 0.02058 -1.82161 D68 1.83330 0.00014 0.00000 0.01277 0.01278 1.84608 D69 1.80019 -0.00003 0.00000 0.02007 0.02003 1.82022 D70 -0.01703 -0.00002 0.00000 0.01637 0.01637 -0.00066 D71 -2.62472 -0.00001 0.00000 0.00858 0.00857 -2.61615 D72 -1.86078 -0.00006 0.00000 0.01407 0.01404 -1.84674 D73 2.60519 -0.00005 0.00000 0.01036 0.01038 2.61557 D74 -0.00250 -0.00005 0.00000 0.00257 0.00257 0.00007 D75 -1.85702 0.00006 0.00000 -0.00834 -0.00827 -1.86529 D76 1.26156 0.00006 0.00000 -0.00713 -0.00706 1.25450 D77 0.07528 0.00004 0.00000 -0.00086 -0.00087 0.07441 D78 -3.08932 0.00004 0.00000 0.00036 0.00033 -3.08899 D79 2.74093 -0.00002 0.00000 -0.00593 -0.00593 2.73499 D80 -0.42367 -0.00001 0.00000 -0.00472 -0.00472 -0.42840 D81 1.87796 -0.00015 0.00000 -0.01259 -0.01266 1.86531 D82 -1.24228 -0.00017 0.00000 -0.01225 -0.01231 -1.25458 D83 -0.07111 0.00004 0.00000 -0.00344 -0.00343 -0.07453 D84 3.09184 0.00001 0.00000 -0.00310 -0.00308 3.08876 D85 -2.72520 0.00010 0.00000 -0.00912 -0.00914 -2.73434 D86 0.43775 0.00008 0.00000 -0.00879 -0.00879 0.42896 Item Value Threshold Converged? Maximum Force 0.001712 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.064513 0.001800 NO RMS Displacement 0.015537 0.001200 NO Predicted change in Energy=-2.878734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.452553 -0.758640 -0.548045 2 6 0 1.473208 -1.423239 0.183438 3 6 0 1.536237 1.309232 0.262724 4 6 0 2.485208 0.643721 -0.507032 5 1 0 3.018100 -1.287958 -1.311643 6 1 0 3.075991 1.189829 -1.239050 7 6 0 1.039601 -0.863677 1.522317 8 1 0 0.058869 -1.254299 1.807589 9 1 0 1.740606 -1.262436 2.267321 10 6 0 1.074494 0.693650 1.567187 11 1 0 0.111360 1.110738 1.874122 12 1 0 1.790303 1.017167 2.334261 13 1 0 1.440672 2.389562 0.183119 14 1 0 1.327985 -2.491578 0.041525 15 8 0 -1.952968 0.020681 0.346764 16 6 0 -0.234939 0.719976 -1.064832 17 6 0 -0.267752 -0.676922 -1.104773 18 1 0 0.111249 1.375646 -1.850268 19 1 0 0.047894 -1.301919 -1.927219 20 6 0 -1.344884 1.161119 -0.191887 21 8 0 -1.723344 2.266867 0.089612 22 6 0 -1.398527 -1.114427 -0.256936 23 8 0 -1.829063 -2.215412 -0.038657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391357 0.000000 3 C 2.402722 2.734348 0.000000 4 C 1.403340 2.402752 1.391393 0.000000 5 H 1.087706 2.154126 3.379341 2.159342 0.000000 6 H 2.159327 3.379425 2.154164 1.087708 2.479526 7 C 2.508757 1.514503 2.560226 2.912093 3.482212 8 H 3.394762 2.160269 3.337802 3.853190 4.299743 9 H 2.947365 2.107113 3.267056 3.447448 3.800213 10 C 2.912455 2.560265 1.514521 2.508982 3.999004 11 H 3.852616 3.336778 2.160158 3.394578 4.934773 12 H 3.449601 3.268359 2.107396 2.948779 4.484830 13 H 3.386691 3.812940 1.087466 2.148331 4.271621 14 H 2.148329 1.087463 3.812933 3.386765 2.477146 15 O 4.562525 3.721594 3.720481 4.562297 5.401330 16 C 3.110624 3.011531 2.290565 2.777797 3.830793 17 C 2.777891 2.290724 3.011516 3.111299 3.348579 18 H 3.425297 3.718151 2.549458 2.824125 3.979282 19 H 2.824828 2.549728 3.718753 3.426798 3.033357 20 C 4.269994 3.842059 2.920525 3.877709 5.127130 21 O 5.195999 4.882994 3.401750 4.550000 6.089465 22 C 3.878420 2.921670 3.841486 4.270484 4.544129 23 O 4.551252 3.403213 4.882539 5.196821 5.096631 6 7 8 9 10 6 H 0.000000 7 C 3.998615 0.000000 8 H 4.935463 1.093527 0.000000 9 H 4.482353 1.097929 1.743461 0.000000 10 C 3.482405 1.558364 2.209931 2.181780 0.000000 11 H 4.299667 2.209913 2.366555 2.905340 1.093526 12 H 3.801493 2.181830 2.904274 2.281127 1.097929 13 H 2.477133 3.540886 4.222086 4.215560 2.219425 14 H 4.271786 2.219453 2.502099 2.575891 3.540845 15 O 5.401124 3.334588 2.794114 4.356307 3.332844 16 C 3.348637 3.290250 3.497841 4.351549 2.939869 17 C 3.831893 2.940348 2.986955 3.968292 3.289295 18 H 3.032789 4.153400 4.505471 5.154495 3.615516 19 H 3.981427 3.615914 3.735127 4.523383 4.152960 20 C 4.543293 3.567080 3.435501 4.630504 3.027583 21 O 5.094995 4.414387 4.304223 5.403456 3.533573 22 C 5.127910 3.028710 2.530974 4.030872 3.565446 23 O 6.090662 3.534552 2.810098 4.355253 4.412711 11 12 13 14 15 11 H 0.000000 12 H 1.743369 0.000000 13 H 2.502390 2.575485 0.000000 14 H 4.220814 4.216832 4.884493 0.000000 15 O 2.789713 4.353758 4.141881 4.143581 0.000000 16 C 2.984974 3.967840 2.674429 3.739096 2.330932 17 C 3.494749 4.351147 3.739078 2.674575 2.331000 18 H 3.733800 4.523053 2.632500 4.473784 3.305128 19 H 4.502792 5.155032 4.474415 2.632465 3.305104 20 C 2.528157 4.028839 3.067414 4.532207 1.400182 21 O 2.808424 4.352690 3.167775 5.652939 2.272489 22 C 3.431112 4.628891 4.531296 3.069118 1.400117 23 O 4.299679 5.401862 5.652092 3.170118 2.272446 16 17 18 19 20 16 C 0.000000 17 C 1.397854 0.000000 18 H 1.080120 2.216402 0.000000 19 H 2.216251 1.080125 2.679419 0.000000 20 C 1.479398 2.317751 2.217335 3.319301 0.000000 21 O 2.437409 3.494453 2.814808 4.465549 1.202145 22 C 2.317686 1.479490 3.319427 2.217460 2.277108 23 O 3.494392 2.437468 4.465696 2.814978 3.414508 21 22 23 21 O 0.000000 22 C 3.414492 0.000000 23 O 4.485360 1.202154 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333420 -0.700838 -0.701726 2 6 0 1.411307 -1.367113 0.099311 3 6 0 1.410146 1.367235 0.100593 4 6 0 2.333149 0.702502 -0.700763 5 1 0 2.870586 -1.238305 -1.479984 6 1 0 2.870306 1.241221 -1.478165 7 6 0 1.035710 -0.779897 1.443865 8 1 0 0.081619 -1.185154 1.792114 9 1 0 1.785114 -1.140639 2.160598 10 6 0 1.034004 0.778466 1.444335 11 1 0 0.078444 1.181399 1.791248 12 1 0 1.781308 1.140484 2.162616 13 1 0 1.283507 2.442307 -0.003156 14 1 0 1.285487 -2.442185 -0.005404 15 8 0 -2.036343 -0.000032 0.407632 16 6 0 -0.413882 0.698857 -1.113031 17 6 0 -0.413847 -0.698998 -1.113064 18 1 0 -0.126478 1.339788 -1.933558 19 1 0 -0.126891 -1.339631 -1.933988 20 6 0 -1.486481 1.138537 -0.193884 21 8 0 -1.876945 2.242672 0.077364 22 6 0 -1.486614 -1.138570 -0.193913 23 8 0 -1.877270 -2.242687 0.077172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959742 0.8575240 0.6605372 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1567075725 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.006178 -0.000320 0.005268 Ang= 0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310810 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0092 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 0.000007795 -0.000102348 -0.000018938 2 6 -0.000050623 -0.000042141 0.000007860 3 6 -0.000009408 0.000042335 0.000035943 4 6 -0.000029075 0.000090414 -0.000035287 5 1 0.000010634 0.000005280 0.000005599 6 1 -0.000000900 -0.000003416 0.000001977 7 6 0.000017107 -0.000007965 0.000012528 8 1 -0.000005186 0.000005014 -0.000011541 9 1 0.000000023 -0.000000056 0.000009615 10 6 -0.000007364 0.000004152 0.000005944 11 1 0.000010754 -0.000002664 0.000009930 12 1 0.000012864 -0.000003179 -0.000010364 13 1 0.000009977 -0.000000148 0.000003388 14 1 0.000009810 0.000001455 -0.000002055 15 8 -0.000006617 0.000019283 -0.000006873 16 6 0.000005565 0.000043273 -0.000014896 17 6 -0.000014597 -0.000001075 -0.000026861 18 1 -0.000009772 -0.000013645 -0.000011146 19 1 -0.000000620 -0.000005933 0.000008838 20 6 0.000006881 0.000014473 0.000020157 21 8 -0.000010657 -0.000007705 -0.000002832 22 6 0.000055243 -0.000053297 0.000024131 23 8 -0.000001834 0.000017893 -0.000005117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102348 RMS 0.000024745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093855 RMS 0.000011853 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 23 24 25 30 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03071 0.00060 0.00256 0.00455 0.00984 Eigenvalues --- 0.01102 0.01226 0.01462 0.01594 0.02336 Eigenvalues --- 0.02420 0.02626 0.02665 0.03206 0.03441 Eigenvalues --- 0.03595 0.03774 0.03954 0.04080 0.04336 Eigenvalues --- 0.04382 0.04774 0.04968 0.05064 0.06116 Eigenvalues --- 0.06441 0.06885 0.07120 0.07860 0.08877 Eigenvalues --- 0.10137 0.10476 0.10931 0.11335 0.11888 Eigenvalues --- 0.14320 0.14697 0.17737 0.18091 0.19908 Eigenvalues --- 0.20767 0.21940 0.24171 0.24960 0.25135 Eigenvalues --- 0.26038 0.27267 0.28201 0.28438 0.28948 Eigenvalues --- 0.29012 0.29311 0.29369 0.29494 0.29564 Eigenvalues --- 0.29651 0.29837 0.29897 0.31900 0.35867 Eigenvalues --- 0.37521 0.75134 0.76100 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D79 1 0.61955 0.52031 -0.17635 0.15530 0.13597 D30 D29 D73 D37 D35 1 -0.13010 -0.12380 0.12339 0.11422 0.11402 RFO step: Lambda0=6.654497299D-09 Lambda=-5.01319532D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190925 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62928 0.00001 0.00000 -0.00012 -0.00012 2.62916 R2 2.65193 0.00009 0.00000 0.00076 0.00076 2.65269 R3 2.05547 0.00000 0.00000 -0.00001 -0.00001 2.05546 R4 2.86200 0.00002 0.00000 0.00005 0.00005 2.86204 R5 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R6 4.32884 -0.00001 0.00000 0.00141 0.00141 4.33025 R7 2.62935 0.00000 0.00000 -0.00019 -0.00019 2.62916 R8 2.86203 0.00001 0.00000 0.00012 0.00012 2.86215 R9 2.05501 0.00000 0.00000 0.00000 0.00000 2.05502 R10 4.32854 0.00001 0.00000 -0.00256 -0.00256 4.32598 R11 2.05547 0.00000 0.00000 -0.00005 -0.00005 2.05542 R12 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06645 R13 2.07478 0.00001 0.00000 0.00001 0.00001 2.07480 R14 2.94488 0.00003 0.00000 0.00003 0.00003 2.94491 R15 2.06647 -0.00001 0.00000 0.00000 0.00000 2.06646 R16 2.07478 0.00000 0.00000 -0.00001 -0.00001 2.07477 R17 2.64596 0.00000 0.00000 -0.00019 -0.00020 2.64577 R18 2.64584 0.00002 0.00000 0.00033 0.00033 2.64617 R19 2.64156 0.00004 0.00000 0.00020 0.00020 2.64177 R20 2.04113 0.00000 0.00000 -0.00001 -0.00001 2.04112 R21 2.79566 0.00000 0.00000 0.00040 0.00040 2.79606 R22 2.04114 0.00000 0.00000 -0.00003 -0.00003 2.04111 R23 2.79583 -0.00002 0.00000 -0.00056 -0.00056 2.79527 R24 2.27173 -0.00001 0.00000 -0.00001 -0.00001 2.27172 R25 2.27174 -0.00002 0.00000 -0.00004 -0.00004 2.27171 A1 2.06956 -0.00001 0.00000 -0.00007 -0.00007 2.06950 A2 2.09741 0.00001 0.00000 0.00011 0.00011 2.09751 A3 2.08830 0.00000 0.00000 0.00008 0.00008 2.08838 A4 2.08267 0.00000 0.00000 0.00048 0.00048 2.08315 A5 2.08823 0.00000 0.00000 0.00009 0.00009 2.08832 A6 1.65457 -0.00001 0.00000 -0.00088 -0.00088 1.65369 A7 2.02651 0.00001 0.00000 0.00004 0.00004 2.02655 A8 1.73066 0.00001 0.00000 -0.00064 -0.00064 1.73002 A9 1.71650 0.00001 0.00000 0.00013 0.00013 1.71663 A10 2.08291 -0.00001 0.00000 -0.00053 -0.00053 2.08238 A11 2.08818 0.00000 0.00000 -0.00006 -0.00006 2.08812 A12 1.65459 -0.00002 0.00000 0.00056 0.00056 1.65515 A13 2.02644 0.00001 0.00000 0.00005 0.00005 2.02649 A14 1.73036 0.00001 0.00000 0.00063 0.00063 1.73098 A15 1.71650 0.00001 0.00000 0.00004 0.00004 1.71654 A16 2.06948 0.00000 0.00000 0.00004 0.00004 2.06952 A17 2.08828 0.00000 0.00000 -0.00008 -0.00008 2.08820 A18 2.09742 0.00000 0.00000 0.00014 0.00014 2.09756 A19 1.93415 0.00000 0.00000 -0.00019 -0.00019 1.93397 A20 1.85759 0.00000 0.00000 0.00034 0.00034 1.85793 A21 1.96955 0.00001 0.00000 0.00007 0.00006 1.96961 A22 1.83990 0.00000 0.00000 -0.00016 -0.00016 1.83974 A23 1.94932 -0.00001 0.00000 0.00001 0.00001 1.94933 A24 1.90616 0.00000 0.00000 -0.00007 -0.00007 1.90610 A25 1.96948 0.00001 0.00000 0.00011 0.00011 1.96960 A26 1.93398 0.00000 0.00000 0.00017 0.00017 1.93415 A27 1.85795 0.00000 0.00000 -0.00042 -0.00042 1.85753 A28 1.94929 -0.00001 0.00000 0.00000 0.00000 1.94929 A29 1.90623 0.00000 0.00000 -0.00013 -0.00013 1.90610 A30 1.83976 0.00000 0.00000 0.00025 0.00025 1.84001 A31 1.89914 0.00001 0.00000 0.00011 0.00011 1.89925 A32 1.86689 -0.00001 0.00000 0.00032 0.00032 1.86721 A33 1.58826 0.00002 0.00000 0.00033 0.00033 1.58858 A34 1.73295 -0.00001 0.00000 0.00091 0.00091 1.73386 A35 2.20603 0.00000 0.00000 -0.00023 -0.00023 2.20580 A36 1.87259 0.00000 0.00000 -0.00056 -0.00056 1.87204 A37 2.08121 0.00000 0.00000 0.00001 0.00001 2.08122 A38 1.86677 0.00002 0.00000 -0.00015 -0.00016 1.86661 A39 1.58838 0.00000 0.00000 -0.00033 -0.00033 1.58805 A40 1.73378 -0.00003 0.00000 -0.00152 -0.00151 1.73226 A41 2.20574 0.00001 0.00000 0.00049 0.00049 2.20623 A42 1.87243 0.00000 0.00000 0.00060 0.00060 1.87303 A43 2.08127 0.00000 0.00000 -0.00012 -0.00012 2.08115 A44 1.88595 -0.00001 0.00000 0.00019 0.00019 1.88614 A45 2.12043 0.00000 0.00000 0.00000 0.00000 2.12043 A46 2.27661 0.00001 0.00000 -0.00018 -0.00018 2.27643 A47 1.88600 0.00000 0.00000 -0.00023 -0.00023 1.88577 A48 2.12044 0.00000 0.00000 -0.00009 -0.00009 2.12035 A49 2.27655 0.00001 0.00000 0.00032 0.00032 2.27686 D1 -0.62098 0.00000 0.00000 0.00072 0.00072 -0.62027 D2 2.97024 0.00000 0.00000 -0.00081 -0.00081 2.96943 D3 1.18231 0.00000 0.00000 -0.00046 -0.00046 1.18185 D4 2.77303 0.00000 0.00000 0.00020 0.00020 2.77323 D5 0.08107 0.00000 0.00000 -0.00133 -0.00133 0.07974 D6 -1.70687 0.00000 0.00000 -0.00097 -0.00097 -1.70784 D7 -0.00071 0.00001 0.00000 0.00038 0.00038 -0.00033 D8 -2.89076 0.00000 0.00000 -0.00013 -0.00013 -2.89089 D9 2.88981 0.00001 0.00000 0.00090 0.00090 2.89071 D10 -0.00024 0.00000 0.00000 0.00039 0.00039 0.00015 D11 2.78968 -0.00001 0.00000 -0.00289 -0.00289 2.78679 D12 -1.50168 0.00000 0.00000 -0.00298 -0.00299 -1.50467 D13 0.58879 0.00000 0.00000 -0.00281 -0.00281 0.58598 D14 -0.78609 -0.00001 0.00000 -0.00140 -0.00140 -0.78750 D15 1.20573 0.00000 0.00000 -0.00150 -0.00150 1.20423 D16 -2.98698 0.00000 0.00000 -0.00132 -0.00132 -2.98831 D17 1.02996 0.00001 0.00000 -0.00159 -0.00159 1.02837 D18 3.02178 0.00001 0.00000 -0.00169 -0.00169 3.02009 D19 -1.17093 0.00001 0.00000 -0.00151 -0.00151 -1.17244 D20 -1.01459 -0.00001 0.00000 -0.00215 -0.00215 -1.01674 D21 1.23205 0.00000 0.00000 -0.00180 -0.00180 1.23025 D22 -2.95891 -0.00001 0.00000 -0.00217 -0.00217 -2.96107 D23 1.09305 -0.00002 0.00000 -0.00199 -0.00199 1.09106 D24 -2.94350 -0.00001 0.00000 -0.00164 -0.00164 -2.94514 D25 -0.85127 -0.00001 0.00000 -0.00200 -0.00200 -0.85328 D26 -3.12526 0.00000 0.00000 -0.00208 -0.00208 -3.12734 D27 -0.87862 0.00000 0.00000 -0.00173 -0.00173 -0.88035 D28 1.21361 0.00000 0.00000 -0.00209 -0.00209 1.21152 D29 0.62136 -0.00001 0.00000 0.00048 0.00048 0.62184 D30 -2.77312 0.00000 0.00000 0.00096 0.00096 -2.77216 D31 -2.96957 -0.00001 0.00000 -0.00084 -0.00084 -2.97042 D32 -0.08087 0.00000 0.00000 -0.00037 -0.00037 -0.08124 D33 -1.18164 -0.00001 0.00000 -0.00047 -0.00047 -1.18210 D34 1.70707 0.00000 0.00000 0.00001 0.00001 1.70707 D35 -0.58698 0.00000 0.00000 -0.00265 -0.00265 -0.58963 D36 -2.78765 0.00000 0.00000 -0.00287 -0.00287 -2.79051 D37 1.50377 0.00000 0.00000 -0.00302 -0.00302 1.50076 D38 2.98852 0.00000 0.00000 -0.00135 -0.00135 2.98717 D39 0.78785 0.00000 0.00000 -0.00157 -0.00157 0.78628 D40 -1.20392 0.00000 0.00000 -0.00172 -0.00172 -1.20563 D41 1.17265 -0.00001 0.00000 -0.00175 -0.00175 1.17090 D42 -1.02802 -0.00001 0.00000 -0.00197 -0.00197 -1.02999 D43 -3.01978 -0.00001 0.00000 -0.00212 -0.00212 -3.02190 D44 1.01585 0.00000 0.00000 -0.00204 -0.00204 1.01381 D45 -1.23108 0.00000 0.00000 -0.00202 -0.00202 -1.23309 D46 2.96006 0.00000 0.00000 -0.00220 -0.00220 2.95787 D47 -1.09198 0.00001 0.00000 -0.00175 -0.00175 -1.09373 D48 2.94428 0.00001 0.00000 -0.00172 -0.00172 2.94255 D49 0.85223 0.00001 0.00000 -0.00190 -0.00190 0.85033 D50 3.12648 0.00000 0.00000 -0.00197 -0.00197 3.12451 D51 0.87955 0.00000 0.00000 -0.00194 -0.00194 0.87760 D52 -1.21250 0.00000 0.00000 -0.00212 -0.00212 -1.21462 D53 -0.00135 0.00000 0.00000 0.00359 0.00359 0.00224 D54 2.19108 0.00000 0.00000 0.00390 0.00390 2.19498 D55 -2.06406 0.00000 0.00000 0.00413 0.00413 -2.05993 D56 -2.19409 0.00001 0.00000 0.00378 0.00378 -2.19031 D57 -0.00166 0.00001 0.00000 0.00409 0.00409 0.00243 D58 2.02639 0.00001 0.00000 0.00432 0.00432 2.03071 D59 2.06091 0.00001 0.00000 0.00401 0.00401 2.06492 D60 -2.02985 0.00001 0.00000 0.00432 0.00432 -2.02553 D61 -0.00180 0.00001 0.00000 0.00455 0.00455 0.00275 D62 -0.12234 0.00000 0.00000 0.00073 0.00073 -0.12160 D63 3.03871 0.00000 0.00000 0.00055 0.00055 3.03927 D64 0.12238 -0.00001 0.00000 -0.00083 -0.00083 0.12156 D65 -3.03858 0.00000 0.00000 -0.00077 -0.00077 -3.03935 D66 -0.00074 0.00000 0.00000 0.00234 0.00234 0.00160 D67 -1.82161 -0.00001 0.00000 0.00267 0.00267 -1.81895 D68 1.84608 -0.00002 0.00000 0.00082 0.00082 1.84690 D69 1.82022 0.00002 0.00000 0.00293 0.00293 1.82315 D70 -0.00066 0.00000 0.00000 0.00326 0.00326 0.00260 D71 -2.61615 -0.00001 0.00000 0.00141 0.00141 -2.61474 D72 -1.84674 0.00001 0.00000 0.00141 0.00141 -1.84533 D73 2.61557 0.00000 0.00000 0.00174 0.00174 2.61731 D74 0.00007 -0.00001 0.00000 -0.00011 -0.00011 -0.00004 D75 -1.86529 0.00001 0.00000 -0.00092 -0.00092 -1.86621 D76 1.25450 0.00001 0.00000 -0.00071 -0.00071 1.25379 D77 0.07441 0.00000 0.00000 -0.00037 -0.00037 0.07403 D78 -3.08899 0.00001 0.00000 -0.00017 -0.00017 -3.08915 D79 2.73499 0.00000 0.00000 -0.00183 -0.00183 2.73316 D80 -0.42840 0.00000 0.00000 -0.00163 -0.00163 -0.43003 D81 1.86531 0.00002 0.00000 -0.00001 -0.00001 1.86529 D82 -1.25458 0.00001 0.00000 -0.00006 -0.00006 -1.25465 D83 -0.07453 0.00001 0.00000 0.00058 0.00058 -0.07395 D84 3.08876 0.00000 0.00000 0.00053 0.00053 3.08929 D85 -2.73434 0.00000 0.00000 -0.00131 -0.00131 -2.73564 D86 0.42896 -0.00001 0.00000 -0.00136 -0.00136 0.42760 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007507 0.001800 NO RMS Displacement 0.001909 0.001200 NO Predicted change in Energy=-2.473105D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.452251 -0.759458 -0.547602 2 6 0 1.472866 -1.423355 0.184342 3 6 0 1.536151 1.309462 0.261600 4 6 0 2.484855 0.643341 -0.507777 5 1 0 3.018262 -1.289497 -1.310352 6 1 0 3.075799 1.188756 -1.240143 7 6 0 1.037977 -0.862616 1.522340 8 1 0 0.055972 -1.251346 1.805786 9 1 0 1.736633 -1.262477 2.268969 10 6 0 1.075715 0.694666 1.566968 11 1 0 0.113982 1.113482 1.875930 12 1 0 1.793941 1.016863 2.332326 13 1 0 1.441126 2.389813 0.181618 14 1 0 1.327060 -2.491671 0.042887 15 8 0 -1.952920 0.018253 0.346488 16 6 0 -0.234983 0.720892 -1.063974 17 6 0 -0.267314 -0.676074 -1.105690 18 1 0 0.109709 1.377524 -1.849254 19 1 0 0.049719 -1.300384 -1.928100 20 6 0 -1.345350 1.159815 -0.190090 21 8 0 -1.724402 2.264893 0.093217 22 6 0 -1.397326 -1.115816 -0.258510 23 8 0 -1.826867 -2.217388 -0.041344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391293 0.000000 3 C 2.403015 2.734642 0.000000 4 C 1.403743 2.402995 1.391294 0.000000 5 H 1.087702 2.154129 3.379685 2.159748 0.000000 6 H 2.159621 3.379597 2.154140 1.087681 2.479914 7 C 2.509078 1.514529 2.560383 2.912514 3.482513 8 H 3.394487 2.160152 3.336641 3.852517 4.299643 9 H 2.949273 2.107398 3.268729 3.449971 3.801952 10 C 2.912171 2.560352 1.514582 2.508561 3.998670 11 H 3.853429 3.338200 2.160332 3.394721 4.935741 12 H 3.447126 3.266740 2.107125 2.946705 4.481892 13 H 3.387041 3.813302 1.087468 2.148209 4.272078 14 H 2.148324 1.087459 3.813157 3.387038 2.477225 15 O 4.561773 3.720288 3.721296 4.562276 5.400739 16 C 3.111158 3.012115 2.289209 2.777209 3.832227 17 C 2.777490 2.291471 3.010701 3.110111 3.348609 18 H 3.427608 3.720032 2.548544 2.824872 3.982850 19 H 2.823214 2.550074 3.716929 3.424219 3.032157 20 C 4.270035 3.841264 2.920525 3.877904 5.127886 21 O 5.196324 4.882008 3.401824 4.550656 6.090694 22 C 3.876830 2.920394 3.841585 4.269438 4.542461 23 O 4.548924 3.401420 4.882657 5.195410 5.093784 6 7 8 9 10 6 H 0.000000 7 C 3.999019 0.000000 8 H 4.934686 1.093520 0.000000 9 H 4.485061 1.097936 1.743354 0.000000 10 C 3.482001 1.558378 2.209949 2.181749 0.000000 11 H 4.299760 2.209922 2.366579 2.903903 1.093524 12 H 3.799374 2.181742 2.905607 2.280940 1.097921 13 H 2.477115 3.540954 4.220736 4.217058 2.219514 14 H 4.271978 2.219498 2.502375 2.575676 3.541009 15 O 5.401434 3.332270 2.788741 4.353045 3.334627 16 C 3.348314 3.288912 3.494267 4.350808 2.939468 17 C 3.830414 2.940259 2.985321 3.968374 3.290251 18 H 3.033865 4.153017 4.502573 5.155216 3.615251 19 H 3.978223 3.615775 3.734213 4.523550 4.153119 20 C 4.544227 3.564111 3.429419 4.627427 3.027403 21 O 5.096847 4.410719 4.297273 5.399537 3.532451 22 C 5.126743 3.027579 2.528193 4.028816 3.567373 23 O 6.088930 3.533814 2.808951 4.352922 4.414942 11 12 13 14 15 11 H 0.000000 12 H 1.743529 0.000000 13 H 2.502204 2.575852 0.000000 14 H 4.222408 4.215367 4.884788 0.000000 15 O 2.794782 4.356574 4.143795 4.141276 0.000000 16 C 2.986460 3.967239 2.673226 3.739744 2.331184 17 C 3.498278 4.351409 3.738394 2.675379 2.330704 18 H 3.734533 4.522425 2.630940 4.475803 3.305048 19 H 4.505721 5.153947 4.472637 2.633544 3.305015 20 C 2.529868 4.029660 3.068471 4.530938 1.400079 21 O 2.807752 4.353151 3.169225 5.651447 2.272390 22 C 3.436518 4.630867 4.532103 3.066936 1.400293 23 O 4.305523 5.404159 5.652946 3.166951 2.272531 16 17 18 19 20 16 C 0.000000 17 C 1.397963 0.000000 18 H 1.080112 2.216371 0.000000 19 H 2.216602 1.080108 2.679740 0.000000 20 C 1.479609 2.317535 2.217526 3.319560 0.000000 21 O 2.437499 3.494248 2.815064 4.465919 1.202141 22 C 2.318041 1.479194 3.319393 2.217101 2.277252 23 O 3.494762 2.437353 4.465676 2.814662 3.414599 21 22 23 21 O 0.000000 22 C 3.414657 0.000000 23 O 4.485471 1.202135 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332612 -0.704105 -0.699904 2 6 0 1.409806 -1.367742 0.102413 3 6 0 1.411011 1.366895 0.097649 4 6 0 2.333358 0.699636 -0.702189 5 1 0 2.869977 -1.243831 -1.476454 6 1 0 2.871225 1.236080 -1.480635 7 6 0 1.033137 -0.777134 1.445208 8 1 0 0.077252 -1.179297 1.792100 9 1 0 1.779911 -1.138543 2.164357 10 6 0 1.035529 0.781241 1.443005 11 1 0 0.081711 1.187277 1.791087 12 1 0 1.785375 1.142384 2.159062 13 1 0 1.285782 2.441940 -0.008097 14 1 0 1.282568 -2.442841 -0.000260 15 8 0 -2.036392 0.000258 0.407096 16 6 0 -0.413253 0.698974 -1.113309 17 6 0 -0.413968 -0.698988 -1.113093 18 1 0 -0.126716 1.339404 -1.934521 19 1 0 -0.126044 -1.340336 -1.933096 20 6 0 -1.485945 1.138671 -0.193939 21 8 0 -1.876028 2.242891 0.077493 22 6 0 -1.486445 -1.138580 -0.194090 23 8 0 -1.877091 -2.242580 0.077405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958942 0.8577903 0.6606621 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1887863067 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000510 0.000052 0.000232 Ang= 0.06 deg. 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(RB3LYP) = -612.679310550 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0092 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 0.000062621 0.000241283 0.000045865 2 6 -0.000064952 0.000015980 0.000011266 3 6 -0.000072006 0.000038746 0.000079321 4 6 0.000077640 -0.000270388 -0.000085709 5 1 -0.000010180 0.000016394 -0.000009856 6 1 -0.000000083 -0.000002403 -0.000021582 7 6 0.000023403 -0.000004289 0.000005419 8 1 0.000006228 0.000000829 0.000009717 9 1 0.000008378 -0.000006210 -0.000012593 10 6 0.000015323 0.000007264 0.000004182 11 1 0.000003152 -0.000005122 -0.000004653 12 1 -0.000005894 0.000003687 0.000009329 13 1 0.000005198 -0.000001962 0.000009150 14 1 0.000012070 -0.000002844 0.000002912 15 8 0.000021872 -0.000009135 0.000026144 16 6 -0.000071967 -0.000127917 0.000045995 17 6 0.000057317 -0.000025119 -0.000078832 18 1 0.000000951 0.000002292 -0.000005349 19 1 -0.000005701 0.000026004 -0.000023693 20 6 0.000005336 0.000023029 -0.000021296 21 8 -0.000007372 0.000007885 -0.000003571 22 6 -0.000053171 0.000084616 0.000020686 23 8 -0.000008161 -0.000012620 -0.000002851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270388 RMS 0.000056356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227911 RMS 0.000024781 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 23 24 25 30 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03110 -0.00001 0.00259 0.00439 0.00966 Eigenvalues --- 0.01120 0.01255 0.01459 0.01581 0.02336 Eigenvalues --- 0.02431 0.02652 0.02674 0.03219 0.03459 Eigenvalues --- 0.03645 0.03777 0.03949 0.04079 0.04340 Eigenvalues --- 0.04396 0.04802 0.04976 0.05053 0.06155 Eigenvalues --- 0.06432 0.06891 0.07120 0.07858 0.08900 Eigenvalues --- 0.10138 0.10522 0.10953 0.11365 0.11898 Eigenvalues --- 0.14267 0.14688 0.17797 0.18104 0.19955 Eigenvalues --- 0.20771 0.22059 0.24172 0.24984 0.25243 Eigenvalues --- 0.26081 0.27297 0.28227 0.28439 0.28952 Eigenvalues --- 0.29014 0.29315 0.29383 0.29495 0.29568 Eigenvalues --- 0.29659 0.29835 0.29897 0.32136 0.35920 Eigenvalues --- 0.37858 0.75135 0.76102 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D79 1 0.61809 0.51797 -0.17493 0.15736 0.13566 D30 D29 D73 D37 D35 1 -0.13017 -0.12963 0.12356 0.11891 0.11689 RFO step: Lambda0=7.789714533D-11 Lambda=-1.14953315D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.221 Iteration 1 RMS(Cart)= 0.13003228 RMS(Int)= 0.01286086 Iteration 2 RMS(Cart)= 0.01297040 RMS(Int)= 0.00206997 Iteration 3 RMS(Cart)= 0.00016517 RMS(Int)= 0.00206418 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00206418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62916 0.00005 0.00000 0.00025 0.00232 2.63148 R2 2.65269 -0.00023 0.00000 -0.03235 -0.02854 2.62415 R3 2.05546 -0.00001 0.00000 0.00054 0.00054 2.05600 R4 2.86204 -0.00001 0.00000 -0.00466 -0.00649 2.85556 R5 2.05500 0.00000 0.00000 0.00130 0.00130 2.05630 R6 4.33025 0.00004 0.00000 0.17058 0.17016 4.50041 R7 2.62916 0.00012 0.00000 0.01483 0.01639 2.64556 R8 2.86215 -0.00001 0.00000 0.00060 -0.00033 2.86181 R9 2.05502 0.00000 0.00000 -0.00013 -0.00013 2.05489 R10 4.32598 0.00004 0.00000 -0.12187 -0.12170 4.20428 R11 2.05542 0.00001 0.00000 0.00182 0.00182 2.05724 R12 2.06645 0.00000 0.00000 -0.00024 -0.00024 2.06622 R13 2.07480 0.00000 0.00000 -0.00071 -0.00071 2.07409 R14 2.94491 -0.00001 0.00000 -0.00021 -0.00367 2.94124 R15 2.06646 0.00000 0.00000 0.00063 0.00063 2.06709 R16 2.07477 0.00000 0.00000 0.00029 0.00029 2.07506 R17 2.64577 -0.00001 0.00000 -0.00925 -0.00931 2.63646 R18 2.64617 -0.00001 0.00000 0.00165 0.00170 2.64787 R19 2.64177 -0.00007 0.00000 -0.02014 -0.02027 2.62150 R20 2.04112 0.00001 0.00000 0.00376 0.00376 2.04487 R21 2.79606 -0.00001 0.00000 0.00538 0.00532 2.80138 R22 2.04111 0.00000 0.00000 -0.00040 -0.00040 2.04071 R23 2.79527 0.00004 0.00000 0.00142 0.00148 2.79675 R24 2.27172 0.00001 0.00000 0.00095 0.00095 2.27267 R25 2.27171 0.00001 0.00000 0.00133 0.00133 2.27304 A1 2.06950 0.00003 0.00000 0.01040 0.00754 2.07703 A2 2.09751 0.00000 0.00000 -0.01500 -0.01358 2.08394 A3 2.08838 -0.00003 0.00000 0.00056 0.00176 2.09014 A4 2.08315 -0.00001 0.00000 0.02854 0.02616 2.10931 A5 2.08832 0.00001 0.00000 0.00393 0.00535 2.09367 A6 1.65369 0.00000 0.00000 -0.04197 -0.04323 1.61045 A7 2.02655 -0.00001 0.00000 -0.01004 -0.01034 2.01621 A8 1.73002 0.00003 0.00000 -0.01943 -0.02030 1.70972 A9 1.71663 -0.00001 0.00000 0.01094 0.01316 1.72980 A10 2.08238 0.00000 0.00000 -0.02942 -0.03233 2.05005 A11 2.08812 0.00000 0.00000 -0.00076 0.00051 2.08864 A12 1.65515 -0.00001 0.00000 0.03947 0.03741 1.69256 A13 2.02649 0.00000 0.00000 -0.00001 -0.00096 2.02553 A14 1.73098 0.00002 0.00000 0.03567 0.03645 1.76743 A15 1.71654 0.00000 0.00000 -0.00672 -0.00478 1.71176 A16 2.06952 0.00000 0.00000 -0.00840 -0.01168 2.05784 A17 2.08820 -0.00001 0.00000 0.00382 0.00543 2.09363 A18 2.09756 0.00001 0.00000 0.00172 0.00319 2.10075 A19 1.93397 0.00000 0.00000 0.00118 0.00338 1.93735 A20 1.85793 -0.00001 0.00000 0.00532 0.00807 1.86600 A21 1.96961 0.00000 0.00000 0.00092 -0.00685 1.96276 A22 1.83974 0.00000 0.00000 -0.01307 -0.01428 1.82545 A23 1.94933 0.00000 0.00000 -0.00005 0.00142 1.95075 A24 1.90610 0.00001 0.00000 0.00511 0.00829 1.91438 A25 1.96960 -0.00002 0.00000 -0.00829 -0.01680 1.95280 A26 1.93415 0.00001 0.00000 0.00483 0.00828 1.94243 A27 1.85753 0.00001 0.00000 -0.00659 -0.00477 1.85276 A28 1.94929 0.00000 0.00000 0.00213 0.00351 1.95280 A29 1.90610 0.00001 0.00000 -0.00256 0.00096 1.90706 A30 1.84001 -0.00001 0.00000 0.01126 0.00996 1.84998 A31 1.89925 -0.00002 0.00000 -0.00751 -0.00755 1.89169 A32 1.86721 0.00000 0.00000 0.07526 0.06912 1.93634 A33 1.58858 0.00000 0.00000 -0.02918 -0.02551 1.56307 A34 1.73386 -0.00001 0.00000 0.02701 0.02758 1.76144 A35 2.20580 -0.00002 0.00000 -0.01078 -0.01256 2.19324 A36 1.87204 0.00004 0.00000 0.00338 0.00376 1.87580 A37 2.08122 -0.00002 0.00000 -0.02992 -0.03098 2.05024 A38 1.86661 -0.00002 0.00000 -0.07901 -0.08531 1.78131 A39 1.58805 0.00001 0.00000 0.04491 0.04669 1.63475 A40 1.73226 0.00002 0.00000 -0.03601 -0.03402 1.69824 A41 2.20623 -0.00001 0.00000 -0.00279 -0.00396 2.20227 A42 1.87303 -0.00003 0.00000 -0.00324 -0.00407 1.86896 A43 2.08115 0.00003 0.00000 0.04118 0.04095 2.12210 A44 1.88614 0.00000 0.00000 0.00020 -0.00038 1.88575 A45 2.12043 0.00000 0.00000 0.00660 0.00683 2.12726 A46 2.27643 0.00000 0.00000 -0.00696 -0.00666 2.26977 A47 1.88577 0.00002 0.00000 0.00141 0.00092 1.88669 A48 2.12035 0.00000 0.00000 -0.00327 -0.00306 2.11729 A49 2.27686 -0.00001 0.00000 0.00191 0.00218 2.27904 D1 -0.62027 -0.00002 0.00000 0.04079 0.04211 -0.57816 D2 2.96943 0.00000 0.00000 -0.01237 -0.01254 2.95689 D3 1.18185 0.00001 0.00000 -0.00076 -0.00300 1.17885 D4 2.77323 -0.00001 0.00000 0.05859 0.06009 2.83332 D5 0.07974 0.00001 0.00000 0.00542 0.00544 0.08518 D6 -1.70784 0.00002 0.00000 0.01704 0.01498 -1.69286 D7 -0.00033 0.00001 0.00000 0.02064 0.02034 0.02002 D8 -2.89089 0.00001 0.00000 0.03301 0.03304 -2.85785 D9 2.89071 0.00000 0.00000 0.00063 0.00004 2.89075 D10 0.00015 0.00000 0.00000 0.01301 0.01273 0.01288 D11 2.78679 0.00001 0.00000 -0.18100 -0.18295 2.60384 D12 -1.50467 0.00001 0.00000 -0.19290 -0.19370 -1.69837 D13 0.58598 0.00001 0.00000 -0.18260 -0.18222 0.40377 D14 -0.78750 -0.00001 0.00000 -0.12662 -0.12719 -0.91468 D15 1.20423 -0.00001 0.00000 -0.13852 -0.13793 1.06630 D16 -2.98831 0.00000 0.00000 -0.12821 -0.12645 -3.11476 D17 1.02837 0.00000 0.00000 -0.12752 -0.12586 0.90251 D18 3.02009 0.00000 0.00000 -0.13943 -0.13660 2.88349 D19 -1.17244 0.00000 0.00000 -0.12912 -0.12512 -1.29756 D20 -1.01674 0.00000 0.00000 -0.15650 -0.15187 -1.16862 D21 1.23025 0.00000 0.00000 -0.16241 -0.16113 1.06912 D22 -2.96107 0.00003 0.00000 -0.11564 -0.11489 -3.07596 D23 1.09106 0.00000 0.00000 -0.14074 -0.13756 0.95349 D24 -2.94514 -0.00001 0.00000 -0.14665 -0.14682 -3.09196 D25 -0.85328 0.00003 0.00000 -0.09988 -0.10058 -0.95385 D26 -3.12734 0.00000 0.00000 -0.15328 -0.15018 3.00567 D27 -0.88035 -0.00001 0.00000 -0.15920 -0.15944 -1.03978 D28 1.21152 0.00003 0.00000 -0.11242 -0.11319 1.09832 D29 0.62184 0.00001 0.00000 0.05305 0.05199 0.67383 D30 -2.77216 0.00001 0.00000 0.04090 0.03956 -2.73260 D31 -2.97042 0.00000 0.00000 -0.02142 -0.02154 -2.99196 D32 -0.08124 0.00000 0.00000 -0.03357 -0.03397 -0.11521 D33 -1.18210 -0.00001 0.00000 -0.00570 -0.00429 -1.18639 D34 1.70707 -0.00001 0.00000 -0.01785 -0.01672 1.69036 D35 -0.58963 0.00000 0.00000 -0.19132 -0.19146 -0.78108 D36 -2.79051 0.00000 0.00000 -0.19157 -0.18964 -2.98015 D37 1.50076 0.00000 0.00000 -0.20360 -0.20286 1.29789 D38 2.98717 0.00001 0.00000 -0.11957 -0.12133 2.86583 D39 0.78628 0.00001 0.00000 -0.11982 -0.11951 0.66677 D40 -1.20563 0.00001 0.00000 -0.13184 -0.13274 -1.33837 D41 1.17090 0.00000 0.00000 -0.13130 -0.13563 1.03527 D42 -1.02999 0.00000 0.00000 -0.13155 -0.13381 -1.16380 D43 -3.02190 0.00000 0.00000 -0.14358 -0.14704 3.11424 D44 1.01381 -0.00001 0.00000 -0.15688 -0.16118 0.85263 D45 -1.23309 0.00000 0.00000 -0.15355 -0.15551 -1.38860 D46 2.95787 0.00002 0.00000 -0.12031 -0.12147 2.83640 D47 -1.09373 -0.00002 0.00000 -0.14288 -0.14580 -1.23953 D48 2.94255 0.00000 0.00000 -0.13955 -0.14013 2.80243 D49 0.85033 0.00002 0.00000 -0.10631 -0.10609 0.74424 D50 3.12451 -0.00002 0.00000 -0.15016 -0.15299 2.97152 D51 0.87760 0.00000 0.00000 -0.14683 -0.14732 0.73028 D52 -1.21462 0.00002 0.00000 -0.11358 -0.11328 -1.32790 D53 0.00224 0.00000 0.00000 0.24033 0.23920 0.24143 D54 2.19498 0.00000 0.00000 0.24196 0.23983 2.43481 D55 -2.05993 0.00000 0.00000 0.25542 0.25475 -1.80518 D56 -2.19031 0.00000 0.00000 0.23805 0.23894 -1.95137 D57 0.00243 0.00000 0.00000 0.23968 0.23957 0.24201 D58 2.03071 0.00000 0.00000 0.25314 0.25448 2.28520 D59 2.06492 -0.00001 0.00000 0.25094 0.25052 2.31544 D60 -2.02553 -0.00001 0.00000 0.25258 0.25116 -1.77437 D61 0.00275 -0.00001 0.00000 0.26603 0.26607 0.26882 D62 -0.12160 -0.00001 0.00000 -0.02864 -0.02727 -0.14887 D63 3.03927 -0.00001 0.00000 -0.02074 -0.01885 3.02042 D64 0.12156 0.00001 0.00000 0.05267 0.05133 0.17289 D65 -3.03935 0.00001 0.00000 0.05508 0.05310 -2.98626 D66 0.00160 0.00000 0.00000 0.17518 0.17357 0.17517 D67 -1.81895 0.00000 0.00000 0.18266 0.18380 -1.63515 D68 1.84690 0.00001 0.00000 0.10106 0.10210 1.94899 D69 1.82315 0.00000 0.00000 0.19376 0.19048 2.01362 D70 0.00260 0.00000 0.00000 0.20124 0.20070 0.20331 D71 -2.61474 0.00000 0.00000 0.11965 0.11901 -2.49574 D72 -1.84533 0.00000 0.00000 0.11265 0.11000 -1.73533 D73 2.61731 -0.00001 0.00000 0.12014 0.12023 2.73754 D74 -0.00004 0.00000 0.00000 0.03854 0.03853 0.03850 D75 -1.86621 -0.00001 0.00000 -0.10068 -0.09675 -1.96296 D76 1.25379 -0.00001 0.00000 -0.10932 -0.10588 1.14791 D77 0.07403 0.00001 0.00000 -0.00704 -0.00790 0.06613 D78 -3.08915 0.00001 0.00000 -0.01568 -0.01703 -3.10619 D79 2.73316 0.00000 0.00000 -0.07545 -0.07533 2.65783 D80 -0.43003 0.00000 0.00000 -0.08408 -0.08446 -0.51448 D81 1.86529 -0.00003 0.00000 -0.15840 -0.16211 1.70319 D82 -1.25465 -0.00002 0.00000 -0.16103 -0.16401 -1.41866 D83 -0.07395 -0.00001 0.00000 -0.05717 -0.05644 -0.13039 D84 3.08929 0.00000 0.00000 -0.05980 -0.05834 3.03095 D85 -2.73564 0.00001 0.00000 -0.11755 -0.11851 -2.85415 D86 0.42760 0.00002 0.00000 -0.12018 -0.12041 0.30719 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.613649 0.001800 NO RMS Displacement 0.133741 0.001200 NO Predicted change in Energy=-1.952067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.453442 -0.775288 -0.495072 2 6 0 1.470375 -1.399707 0.268334 3 6 0 1.531495 1.317874 0.195308 4 6 0 2.484726 0.611980 -0.548318 5 1 0 3.011257 -1.356455 -1.226379 6 1 0 3.056424 1.113328 -1.327396 7 6 0 0.956028 -0.764408 1.539259 8 1 0 -0.090095 -1.029804 1.714478 9 1 0 1.501851 -1.227483 2.371292 10 6 0 1.172427 0.776723 1.563391 11 1 0 0.311154 1.302875 1.985162 12 1 0 2.021738 1.013138 2.218024 13 1 0 1.438050 2.393701 0.067638 14 1 0 1.320597 -2.474463 0.187560 15 8 0 -1.930441 -0.162818 0.359778 16 6 0 -0.246294 0.706336 -0.994336 17 6 0 -0.262595 -0.666719 -1.191511 18 1 0 0.008229 1.447829 -1.740223 19 1 0 0.138751 -1.193035 -2.044791 20 6 0 -1.341811 1.033603 -0.050767 21 8 0 -1.708729 2.099043 0.369425 22 6 0 -1.402325 -1.203932 -0.415146 23 8 0 -1.861399 -2.314637 -0.366073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392519 0.000000 3 C 2.389129 2.719249 0.000000 4 C 1.388642 2.396395 1.399969 0.000000 5 H 1.087989 2.147173 3.370893 2.147495 0.000000 6 H 2.150168 3.373018 2.164687 1.088646 2.472260 7 C 2.526039 1.511095 2.544262 2.930757 3.496175 8 H 3.378827 2.159451 3.232495 3.800711 4.286458 9 H 3.053858 2.110233 3.348825 3.588006 3.903611 10 C 2.878717 2.550058 1.514406 2.491703 3.964159 11 H 3.880686 3.405179 2.166342 3.408852 4.967554 12 H 3.278068 3.150732 2.103469 2.833360 4.296281 13 H 3.374931 3.798851 1.087399 2.156262 4.267684 14 H 2.153258 1.088145 3.798205 3.379770 2.471335 15 O 4.508251 3.619919 3.768886 4.573692 5.325509 16 C 3.119783 2.996115 2.224807 2.768810 3.862717 17 C 2.806006 2.381513 3.013409 3.097828 3.345901 18 H 3.531532 3.778973 2.466476 2.872685 4.140799 19 H 2.816724 2.677029 3.641763 3.316792 2.991286 20 C 4.227699 3.732454 2.897801 3.881715 5.103297 21 O 5.131549 4.728443 3.337603 4.542981 6.063441 22 C 3.880343 2.959371 3.916562 4.292369 4.490107 23 O 4.583021 3.512874 5.002201 5.242814 5.039942 6 7 8 9 10 6 H 0.000000 7 C 4.019362 0.000000 8 H 4.873047 1.093394 0.000000 9 H 4.645039 1.097561 1.733429 0.000000 10 C 3.466900 1.556437 2.209147 2.185879 0.000000 11 H 4.306446 2.210962 2.382365 2.823043 1.093855 12 H 3.694674 2.180855 2.981109 2.305245 1.098073 13 H 2.490905 3.517338 4.094838 4.292303 2.218660 14 H 4.263852 2.210043 2.531515 2.521210 3.533423 15 O 5.417004 3.175656 2.444125 4.118293 3.458210 16 C 3.344326 3.166666 3.221219 4.257126 2.925696 17 C 3.768676 2.991937 2.933659 4.015133 3.425244 18 H 3.094157 4.067840 4.252445 5.127646 3.566456 19 H 3.787715 3.700956 3.769763 4.621798 4.238799 20 C 4.580459 3.322814 2.990072 4.366383 2.998815 21 O 5.153398 4.082743 3.770785 5.037963 3.387498 22 C 5.107087 3.094303 2.507502 4.024802 3.803545 23 O 6.071249 3.737832 3.019437 4.470629 4.741671 11 12 13 14 15 11 H 0.000000 12 H 1.750506 0.000000 13 H 2.477235 2.621222 0.000000 14 H 4.303329 4.096065 4.871058 0.000000 15 O 3.132870 4.522794 4.238852 3.992820 0.000000 16 C 3.089339 3.944281 2.609982 3.737581 2.329251 17 C 3.781500 4.434526 3.720728 2.770608 2.332837 18 H 3.740490 4.462162 2.491470 4.563226 3.280645 19 H 4.743397 5.156009 4.360643 2.832350 3.335395 20 C 2.636249 4.057252 3.097017 4.410413 1.395155 21 O 2.706365 4.302660 3.174920 5.488792 2.272721 22 C 3.870603 4.855223 4.609097 3.064605 1.401190 23 O 4.830599 5.729781 5.765667 3.233751 2.271994 16 17 18 19 20 16 C 0.000000 17 C 1.387236 0.000000 18 H 1.082100 2.201305 0.000000 19 H 2.204388 1.079895 2.661571 0.000000 20 C 1.482425 2.314541 2.201920 3.335582 0.000000 21 O 2.436841 3.489593 2.796898 4.481004 1.202643 22 C 2.306728 1.479974 3.282884 2.242939 2.267818 23 O 3.482752 2.439909 4.420402 2.841951 3.402955 21 22 23 21 O 0.000000 22 C 3.408676 0.000000 23 O 4.477146 1.202840 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.205813 -1.094355 -0.525474 2 6 0 1.217913 -1.446462 0.390595 3 6 0 1.584442 1.186672 -0.180872 4 6 0 2.391800 0.247003 -0.832876 5 1 0 2.636712 -1.860149 -1.167040 6 1 0 2.956930 0.528139 -1.719860 7 6 0 0.876886 -0.538945 1.549699 8 1 0 -0.176590 -0.635362 1.826111 9 1 0 1.427093 -0.914560 2.421952 10 6 0 1.269698 0.942810 1.280256 11 1 0 0.508606 1.639080 1.644215 12 1 0 2.187349 1.180880 1.834334 13 1 0 1.605580 2.226656 -0.497769 14 1 0 0.940284 -2.491134 0.515663 15 8 0 -2.002132 0.206731 0.436139 16 6 0 -0.336177 0.606000 -1.142020 17 6 0 -0.524539 -0.767157 -1.083857 18 1 0 -0.055203 1.167484 -2.023344 19 1 0 -0.251524 -1.480961 -1.846825 20 6 0 -1.312827 1.228882 -0.216948 21 8 0 -1.522539 2.389048 0.020512 22 6 0 -1.656652 -1.012062 -0.162627 23 8 0 -2.235002 -2.030078 0.113014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2060124 0.8526361 0.6617658 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.8956100706 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.04D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996340 0.058100 -0.002806 0.062641 Ang= 9.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676828439 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0091 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 -0.001588968 -0.014031638 -0.000096818 2 6 0.001015497 -0.002483538 -0.000825082 3 6 0.004518047 0.000777900 -0.001004979 4 6 -0.005066867 0.013824697 0.000374834 5 1 0.000857412 -0.000147927 0.000760673 6 1 -0.000115334 -0.000235766 0.000589503 7 6 -0.000223657 0.000659577 0.000794277 8 1 0.000472727 -0.000023757 0.000021192 9 1 0.001206237 0.000741078 0.000246270 10 6 -0.000440301 -0.001861809 0.000629746 11 1 -0.000462708 -0.000934313 -0.001019721 12 1 -0.000289235 0.000098852 0.000369616 13 1 0.000654864 0.000031905 -0.000199150 14 1 0.000319534 0.000444882 -0.001501443 15 8 -0.002446885 0.001375606 -0.001974068 16 6 0.000482048 0.014173915 -0.003876005 17 6 -0.002197198 -0.005376078 0.005813417 18 1 0.001055683 -0.000691965 0.000239686 19 1 -0.001588337 -0.001874500 0.000746400 20 6 -0.000283986 0.001519893 0.002008103 21 8 -0.000520021 -0.000801764 -0.000490232 22 6 0.004231219 -0.006133257 -0.002142686 23 8 0.000410228 0.000948007 0.000536467 ------------------------------------------------------------------- Cartesian Forces: Max 0.014173915 RMS 0.003475806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012443366 RMS 0.001603088 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03116 0.00072 0.00252 0.00478 0.00836 Eigenvalues --- 0.01183 0.01335 0.01442 0.01637 0.02374 Eigenvalues --- 0.02501 0.02662 0.02673 0.03205 0.03507 Eigenvalues --- 0.03708 0.03797 0.03953 0.04080 0.04354 Eigenvalues --- 0.04443 0.04819 0.04889 0.05028 0.06244 Eigenvalues --- 0.06471 0.06897 0.07117 0.07868 0.08996 Eigenvalues --- 0.10147 0.10590 0.10917 0.11425 0.11979 Eigenvalues --- 0.14089 0.14622 0.17766 0.18066 0.19947 Eigenvalues --- 0.20761 0.22036 0.23963 0.24974 0.25297 Eigenvalues --- 0.26066 0.27224 0.28202 0.28432 0.28949 Eigenvalues --- 0.29015 0.29306 0.29377 0.29493 0.29556 Eigenvalues --- 0.29657 0.29825 0.29894 0.32283 0.36155 Eigenvalues --- 0.38580 0.75132 0.76102 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D79 1 -0.61227 -0.52453 0.17488 -0.15953 -0.13692 D30 D29 D73 D12 D37 1 0.12651 0.12591 -0.12470 0.11534 -0.11343 RFO step: Lambda0=2.840841623D-05 Lambda=-3.37088327D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05581958 RMS(Int)= 0.00119348 Iteration 2 RMS(Cart)= 0.00166617 RMS(Int)= 0.00035613 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00035613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63148 -0.00213 0.00000 -0.01139 -0.01090 2.62058 R2 2.62415 0.01244 0.00000 0.03293 0.03356 2.65771 R3 2.05600 0.00001 0.00000 -0.00080 -0.00080 2.05520 R4 2.85556 0.00115 0.00000 0.00425 0.00389 2.85945 R5 2.05630 -0.00037 0.00000 -0.00154 -0.00154 2.05476 R6 4.50041 -0.00036 0.00000 -0.01098 -0.01099 4.48941 R7 2.64556 -0.00415 0.00000 -0.01476 -0.01465 2.63091 R8 2.86181 0.00176 0.00000 0.00642 0.00633 2.86814 R9 2.05489 0.00000 0.00000 -0.00004 -0.00004 2.05484 R10 4.20428 0.00056 0.00000 -0.03094 -0.03101 4.17327 R11 2.05724 -0.00059 0.00000 -0.00253 -0.00253 2.05471 R12 2.06622 -0.00044 0.00000 -0.00079 -0.00079 2.06542 R13 2.07409 0.00047 0.00000 0.00149 0.00149 2.07558 R14 2.94124 0.00057 0.00000 0.00062 0.00011 2.94135 R15 2.06709 -0.00048 0.00000 -0.00097 -0.00097 2.06611 R16 2.07506 0.00002 0.00000 -0.00077 -0.00077 2.07429 R17 2.63646 0.00159 0.00000 -0.00026 -0.00017 2.63629 R18 2.64787 0.00241 0.00000 0.01268 0.01284 2.66070 R19 2.62150 0.01047 0.00000 0.03023 0.03002 2.65151 R20 2.04487 -0.00039 0.00000 -0.00263 -0.00263 2.04224 R21 2.80138 0.00126 0.00000 0.01202 0.01193 2.81331 R22 2.04071 -0.00027 0.00000 -0.00075 -0.00075 2.03995 R23 2.79675 -0.00291 0.00000 -0.01915 -0.01915 2.77759 R24 2.27267 -0.00072 0.00000 -0.00155 -0.00155 2.27111 R25 2.27304 -0.00101 0.00000 -0.00194 -0.00194 2.27110 A1 2.07703 -0.00119 0.00000 -0.00348 -0.00372 2.07331 A2 2.08394 0.00069 0.00000 0.01079 0.01087 2.09481 A3 2.09014 0.00064 0.00000 -0.00273 -0.00275 2.08740 A4 2.10931 -0.00053 0.00000 -0.00747 -0.00748 2.10183 A5 2.09367 -0.00053 0.00000 -0.00125 -0.00109 2.09257 A6 1.61045 -0.00018 0.00000 0.00394 0.00363 1.61408 A7 2.01621 0.00114 0.00000 0.01300 0.01287 2.02908 A8 1.70972 -0.00017 0.00000 -0.01256 -0.01289 1.69683 A9 1.72980 0.00012 0.00000 -0.00358 -0.00310 1.72669 A10 2.05005 -0.00092 0.00000 0.00155 0.00139 2.05144 A11 2.08864 -0.00006 0.00000 -0.00559 -0.00519 2.08345 A12 1.69256 0.00008 0.00000 -0.00108 -0.00177 1.69079 A13 2.02553 0.00116 0.00000 0.00435 0.00413 2.02966 A14 1.76743 -0.00014 0.00000 0.00470 0.00499 1.77242 A15 1.71176 -0.00031 0.00000 -0.00435 -0.00399 1.70777 A16 2.05784 0.00070 0.00000 0.00967 0.00909 2.06693 A17 2.09363 -0.00017 0.00000 -0.00619 -0.00594 2.08769 A18 2.10075 -0.00034 0.00000 -0.00062 -0.00039 2.10035 A19 1.93735 -0.00041 0.00000 -0.00748 -0.00744 1.92991 A20 1.86600 -0.00006 0.00000 0.00209 0.00252 1.86852 A21 1.96276 0.00103 0.00000 0.00622 0.00553 1.96829 A22 1.82545 0.00046 0.00000 0.00889 0.00878 1.83423 A23 1.95075 -0.00040 0.00000 -0.00136 -0.00120 1.94955 A24 1.91438 -0.00066 0.00000 -0.00817 -0.00790 1.90648 A25 1.95280 0.00153 0.00000 0.01349 0.01289 1.96569 A26 1.94243 -0.00061 0.00000 -0.00145 -0.00102 1.94140 A27 1.85276 -0.00015 0.00000 -0.00458 -0.00460 1.84816 A28 1.95280 -0.00050 0.00000 -0.00466 -0.00481 1.94799 A29 1.90706 -0.00079 0.00000 -0.00604 -0.00554 1.90152 A30 1.84998 0.00047 0.00000 0.00242 0.00230 1.85228 A31 1.89169 0.00263 0.00000 0.00864 0.00847 1.90016 A32 1.93634 -0.00173 0.00000 -0.02981 -0.03083 1.90550 A33 1.56307 0.00019 0.00000 0.02882 0.02923 1.59230 A34 1.76144 0.00219 0.00000 0.01520 0.01494 1.77637 A35 2.19324 0.00129 0.00000 -0.00147 -0.00143 2.19181 A36 1.87580 -0.00213 0.00000 -0.02043 -0.01995 1.85584 A37 2.05024 0.00070 0.00000 0.01539 0.01486 2.06510 A38 1.78131 0.00124 0.00000 0.04258 0.04113 1.82244 A39 1.63475 -0.00146 0.00000 -0.05425 -0.05412 1.58062 A40 1.69824 0.00036 0.00000 0.01626 0.01607 1.71431 A41 2.20227 0.00073 0.00000 0.00968 0.01024 2.21251 A42 1.86896 0.00114 0.00000 0.01940 0.01884 1.88780 A43 2.12210 -0.00189 0.00000 -0.02848 -0.02847 2.09363 A44 1.88575 -0.00054 0.00000 0.00507 0.00468 1.89043 A45 2.12726 -0.00026 0.00000 -0.00253 -0.00240 2.12486 A46 2.26977 0.00082 0.00000 -0.00210 -0.00197 2.26780 A47 1.88669 -0.00086 0.00000 -0.00668 -0.00695 1.87974 A48 2.11729 0.00002 0.00000 -0.00189 -0.00181 2.11548 A49 2.27904 0.00086 0.00000 0.00883 0.00892 2.28796 D1 -0.57816 0.00054 0.00000 -0.00593 -0.00584 -0.58400 D2 2.95689 0.00008 0.00000 -0.02141 -0.02149 2.93540 D3 1.17885 0.00014 0.00000 -0.01940 -0.01986 1.15899 D4 2.83332 -0.00014 0.00000 -0.02438 -0.02425 2.80906 D5 0.08518 -0.00060 0.00000 -0.03987 -0.03990 0.04528 D6 -1.69286 -0.00054 0.00000 -0.03785 -0.03827 -1.73113 D7 0.02002 -0.00001 0.00000 -0.01200 -0.01205 0.00796 D8 -2.85785 -0.00074 0.00000 -0.02386 -0.02380 -2.88166 D9 2.89075 0.00069 0.00000 0.00864 0.00842 2.89918 D10 0.01288 -0.00005 0.00000 -0.00322 -0.00333 0.00956 D11 2.60384 0.00007 0.00000 0.04634 0.04603 2.64987 D12 -1.69837 0.00037 0.00000 0.05427 0.05406 -1.64431 D13 0.40377 0.00013 0.00000 0.04925 0.04924 0.45301 D14 -0.91468 0.00017 0.00000 0.05837 0.05834 -0.85635 D15 1.06630 0.00047 0.00000 0.06629 0.06637 1.13266 D16 -3.11476 0.00023 0.00000 0.06128 0.06156 -3.05320 D17 0.90251 0.00051 0.00000 0.05111 0.05124 0.95375 D18 2.88349 0.00082 0.00000 0.05903 0.05927 2.94276 D19 -1.29756 0.00057 0.00000 0.05402 0.05446 -1.24311 D20 -1.16862 0.00017 0.00000 0.06709 0.06782 -1.10079 D21 1.06912 0.00077 0.00000 0.07043 0.07038 1.13950 D22 -3.07596 -0.00138 0.00000 0.03347 0.03358 -3.04238 D23 0.95349 -0.00043 0.00000 0.05856 0.05919 1.01269 D24 -3.09196 0.00017 0.00000 0.06190 0.06176 -3.03020 D25 -0.95385 -0.00198 0.00000 0.02494 0.02495 -0.92890 D26 3.00567 0.00073 0.00000 0.06804 0.06862 3.07429 D27 -1.03978 0.00134 0.00000 0.07138 0.07118 -0.96860 D28 1.09832 -0.00081 0.00000 0.03442 0.03438 1.13270 D29 0.67383 -0.00121 0.00000 -0.01540 -0.01539 0.65844 D30 -2.73260 -0.00045 0.00000 -0.00435 -0.00441 -2.73701 D31 -2.99196 -0.00051 0.00000 -0.01341 -0.01344 -3.00540 D32 -0.11521 0.00026 0.00000 -0.00237 -0.00246 -0.11767 D33 -1.18639 -0.00084 0.00000 -0.02068 -0.02057 -1.20696 D34 1.69036 -0.00007 0.00000 -0.00963 -0.00958 1.68077 D35 -0.78108 0.00082 0.00000 0.05728 0.05712 -0.72397 D36 -2.98015 0.00078 0.00000 0.05415 0.05429 -2.92586 D37 1.29789 0.00061 0.00000 0.05460 0.05466 1.35256 D38 2.86583 0.00047 0.00000 0.05832 0.05800 2.92383 D39 0.66677 0.00043 0.00000 0.05519 0.05517 0.72194 D40 -1.33837 0.00027 0.00000 0.05564 0.05555 -1.28283 D41 1.03527 0.00052 0.00000 0.05928 0.05844 1.09371 D42 -1.16380 0.00048 0.00000 0.05616 0.05562 -1.10818 D43 3.11424 0.00031 0.00000 0.05660 0.05599 -3.11295 D44 0.85263 0.00124 0.00000 0.07368 0.07288 0.92551 D45 -1.38860 0.00022 0.00000 0.07017 0.06989 -1.31871 D46 2.83640 -0.00074 0.00000 0.04684 0.04609 2.88249 D47 -1.23953 0.00222 0.00000 0.07117 0.07067 -1.16885 D48 2.80243 0.00120 0.00000 0.06766 0.06768 2.87011 D49 0.74424 0.00024 0.00000 0.04433 0.04388 0.78812 D50 2.97152 0.00113 0.00000 0.06663 0.06619 3.03770 D51 0.73028 0.00011 0.00000 0.06312 0.06319 0.79348 D52 -1.32790 -0.00085 0.00000 0.03979 0.03939 -1.28851 D53 0.24143 -0.00011 0.00000 -0.06603 -0.06644 0.17499 D54 2.43481 -0.00012 0.00000 -0.06105 -0.06148 2.37334 D55 -1.80518 -0.00034 0.00000 -0.06466 -0.06495 -1.87013 D56 -1.95137 -0.00006 0.00000 -0.05984 -0.05987 -2.01124 D57 0.24201 -0.00007 0.00000 -0.05485 -0.05491 0.18710 D58 2.28520 -0.00029 0.00000 -0.05846 -0.05838 2.22682 D59 2.31544 0.00002 0.00000 -0.06492 -0.06508 2.25036 D60 -1.77437 0.00001 0.00000 -0.05994 -0.06012 -1.83448 D61 0.26882 -0.00021 0.00000 -0.06355 -0.06359 0.20523 D62 -0.14887 0.00108 0.00000 0.01426 0.01436 -0.13452 D63 3.02042 0.00054 0.00000 -0.00072 -0.00063 3.01978 D64 0.17289 -0.00112 0.00000 -0.03448 -0.03455 0.13834 D65 -2.98626 -0.00002 0.00000 -0.02049 -0.02072 -3.00698 D66 0.17517 -0.00062 0.00000 -0.07627 -0.07680 0.09837 D67 -1.63515 -0.00001 0.00000 -0.04381 -0.04350 -1.67865 D68 1.94899 0.00053 0.00000 -0.03797 -0.03771 1.91128 D69 2.01362 -0.00106 0.00000 -0.06308 -0.06398 1.94964 D70 0.20331 -0.00045 0.00000 -0.03062 -0.03069 0.17262 D71 -2.49574 0.00009 0.00000 -0.02478 -0.02489 -2.52063 D72 -1.73533 -0.00127 0.00000 -0.06948 -0.07036 -1.80569 D73 2.73754 -0.00065 0.00000 -0.03702 -0.03706 2.70048 D74 0.03850 -0.00011 0.00000 -0.03118 -0.03127 0.00723 D75 -1.96296 0.00107 0.00000 0.04562 0.04633 -1.91663 D76 1.14791 0.00164 0.00000 0.06224 0.06296 1.21087 D77 0.06613 -0.00067 0.00000 0.01168 0.01133 0.07746 D78 -3.10619 -0.00010 0.00000 0.02830 0.02796 -3.07822 D79 2.65783 -0.00050 0.00000 0.00048 0.00016 2.65799 D80 -0.51448 0.00007 0.00000 0.01710 0.01679 -0.49769 D81 1.70319 0.00269 0.00000 0.09718 0.09661 1.79980 D82 -1.41866 0.00146 0.00000 0.08161 0.08109 -1.33757 D83 -0.13039 0.00100 0.00000 0.04179 0.04191 -0.08848 D84 3.03095 -0.00024 0.00000 0.02622 0.02639 3.05733 D85 -2.85415 0.00075 0.00000 0.03635 0.03645 -2.81771 D86 0.30719 -0.00048 0.00000 0.02077 0.02093 0.32811 Item Value Threshold Converged? Maximum Force 0.012443 0.000450 NO RMS Force 0.001603 0.000300 NO Maximum Displacement 0.246661 0.001800 NO RMS Displacement 0.055748 0.001200 NO Predicted change in Energy=-2.050936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.458197 -0.781656 -0.512014 2 6 0 1.494000 -1.427461 0.247154 3 6 0 1.515721 1.309258 0.209226 4 6 0 2.469931 0.624450 -0.538300 5 1 0 3.032362 -1.337528 -1.249669 6 1 0 3.045657 1.142827 -1.301229 7 6 0 0.997773 -0.814177 1.538385 8 1 0 -0.028769 -1.128517 1.743318 9 1 0 1.596854 -1.246124 2.351338 10 6 0 1.141027 0.735510 1.563480 11 1 0 0.244015 1.216422 1.962838 12 1 0 1.960169 1.006815 2.241911 13 1 0 1.427494 2.387725 0.101945 14 1 0 1.342356 -2.498170 0.133695 15 8 0 -1.960689 -0.076971 0.337317 16 6 0 -0.234489 0.740605 -1.011600 17 6 0 -0.268242 -0.655594 -1.146637 18 1 0 0.048251 1.440509 -1.784985 19 1 0 0.117034 -1.234403 -1.972381 20 6 0 -1.363519 1.101490 -0.110824 21 8 0 -1.756362 2.182112 0.238898 22 6 0 -1.398855 -1.165033 -0.357578 23 8 0 -1.847062 -2.274410 -0.244651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386750 0.000000 3 C 2.404240 2.737068 0.000000 4 C 1.406400 2.404104 1.392219 0.000000 5 H 1.087564 2.148284 3.381428 2.161419 0.000000 6 H 2.161389 3.378093 2.156357 1.087307 2.480927 7 C 2.517545 1.513154 2.558106 2.923955 3.490944 8 H 3.375180 2.155621 3.268277 3.810797 4.286279 9 H 3.025959 2.114487 3.335446 3.551242 3.877666 10 C 2.888668 2.556510 1.517757 2.489136 3.973467 11 H 3.875540 3.390597 2.168181 3.400121 4.961627 12 H 3.321259 3.181520 2.102574 2.852303 4.340124 13 H 3.388845 3.818528 1.087375 2.146096 4.275509 14 H 2.146733 1.087330 3.812121 3.387293 2.473238 15 O 4.554613 3.710368 3.744791 4.570459 5.388700 16 C 3.133277 3.045102 2.208397 2.747980 3.879127 17 C 2.802162 2.375695 2.980190 3.083210 3.371890 18 H 3.516576 3.800661 2.479429 2.843362 4.112052 19 H 2.796194 2.619092 3.631246 3.323861 3.005343 20 C 4.279335 3.832643 2.904414 3.886598 5.154566 21 O 5.206755 4.857359 3.386632 4.570766 6.126629 22 C 3.879134 2.967015 3.864988 4.266428 4.523413 23 O 4.564543 3.481650 4.935280 5.208267 5.069180 6 7 8 9 10 6 H 0.000000 7 C 4.010872 0.000000 8 H 4.886754 1.092976 0.000000 9 H 4.598626 1.098349 1.739589 0.000000 10 C 3.464113 1.556496 2.208021 2.180681 0.000000 11 H 4.302179 2.207180 2.370936 2.836413 1.093340 12 H 3.708184 2.176503 2.960424 2.284667 1.097666 13 H 2.477321 3.535562 4.144728 4.277068 2.224402 14 H 4.268149 2.219847 2.519290 2.559362 3.541398 15 O 5.407054 3.276970 2.610537 4.251978 3.432818 16 C 3.317382 3.230826 3.335493 4.313962 2.919436 17 C 3.773612 2.972757 2.938170 4.007885 3.356477 18 H 3.050750 4.126740 4.365174 5.169655 3.592129 19 H 3.831253 3.643867 3.720066 4.569963 4.175096 20 C 4.567232 3.459099 3.192543 4.509694 3.034795 21 O 5.148930 4.272198 4.025931 5.240159 3.498862 22 C 5.096114 3.075971 2.508432 4.039688 3.708574 23 O 6.060739 3.661227 2.927675 4.433632 4.610599 11 12 13 14 15 11 H 0.000000 12 H 1.751286 0.000000 13 H 2.497097 2.601944 0.000000 14 H 4.283726 4.136567 4.886740 0.000000 15 O 3.029175 4.491681 4.196416 4.100460 0.000000 16 C 3.050025 3.933539 2.591366 3.779921 2.338327 17 C 3.665472 4.383113 3.700847 2.761949 2.324070 18 H 3.759616 4.478773 2.521910 4.568285 3.292833 19 H 4.637738 5.116685 4.374923 2.744827 3.315311 20 C 2.626299 4.073233 3.080491 4.509889 1.395067 21 O 2.811767 4.382464 3.193426 5.614104 2.270439 22 C 3.708730 4.770462 4.563058 3.087530 1.407983 23 O 4.629419 5.607534 5.707744 3.219566 2.276035 16 17 18 19 20 16 C 0.000000 17 C 1.403120 0.000000 18 H 1.080709 2.213889 0.000000 19 H 2.224258 1.079496 2.682350 0.000000 20 C 1.488740 2.315142 2.216042 3.333741 0.000000 21 O 2.440858 3.490957 2.811175 4.480172 1.201822 22 C 2.327003 1.469839 3.304610 2.215924 2.280189 23 O 3.504128 2.434505 4.445836 2.815020 3.412979 21 22 23 21 O 0.000000 22 C 3.418622 0.000000 23 O 4.483596 1.201815 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296168 -0.883405 -0.619164 2 6 0 1.365481 -1.409835 0.263882 3 6 0 1.465395 1.304931 -0.070190 4 6 0 2.347627 0.510682 -0.797590 5 1 0 2.803802 -1.534655 -1.326961 6 1 0 2.886848 0.924220 -1.646391 7 6 0 0.973770 -0.645855 1.509888 8 1 0 -0.045856 -0.899212 1.811168 9 1 0 1.612136 -1.010961 2.325705 10 6 0 1.164029 0.891559 1.358756 11 1 0 0.309878 1.444307 1.759117 12 1 0 2.033763 1.203070 1.951541 13 1 0 1.402147 2.368509 -0.287416 14 1 0 1.175161 -2.480308 0.276216 15 8 0 -2.034393 0.067419 0.423275 16 6 0 -0.377505 0.674480 -1.110992 17 6 0 -0.461269 -0.726013 -1.092326 18 1 0 -0.125837 1.277962 -1.971459 19 1 0 -0.148515 -1.402495 -1.873267 20 6 0 -1.433555 1.169396 -0.185701 21 8 0 -1.770431 2.294504 0.069290 22 6 0 -1.551941 -1.107717 -0.183942 23 8 0 -2.024267 -2.181896 0.075687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1968814 0.8505458 0.6567432 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1280886540 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.97D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998746 -0.030137 -0.000868 -0.039979 Ang= -5.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678554039 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0092 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 0.001579757 0.002983564 -0.001296629 2 6 -0.002206620 0.000238839 0.000950398 3 6 -0.000517010 0.000643300 0.001884427 4 6 0.001275093 -0.002799778 -0.001527974 5 1 0.000115017 -0.000007857 -0.000043578 6 1 0.000228289 -0.000108153 -0.000314536 7 6 -0.000402368 -0.000326400 -0.000358742 8 1 -0.000089809 -0.000229708 0.000600105 9 1 0.000237659 0.000120718 -0.000304479 10 6 0.000113332 -0.000442083 -0.000449544 11 1 -0.000366388 -0.000150004 -0.000470543 12 1 -0.000601011 0.000520878 0.000521608 13 1 0.000095359 0.000086145 0.000538402 14 1 0.000139966 -0.000092354 -0.000112296 15 8 -0.000234437 -0.000026797 -0.000113438 16 6 -0.001518391 -0.004180891 0.000086035 17 6 0.002250469 0.002381665 0.000247926 18 1 0.000454856 0.000023872 -0.000057285 19 1 -0.000676996 0.000017338 -0.000420100 20 6 0.000196911 -0.000511238 -0.000356645 21 8 0.000218939 0.000379394 0.000292085 22 6 -0.000849779 0.002059511 -0.000092879 23 8 0.000557165 -0.000579961 0.000797679 ------------------------------------------------------------------- Cartesian Forces: Max 0.004180891 RMS 0.001053669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003154829 RMS 0.000491177 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 29 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03114 -0.00024 0.00169 0.00562 0.00916 Eigenvalues --- 0.01181 0.01348 0.01455 0.01639 0.02384 Eigenvalues --- 0.02509 0.02665 0.02686 0.03216 0.03510 Eigenvalues --- 0.03776 0.03808 0.03998 0.04081 0.04375 Eigenvalues --- 0.04452 0.04830 0.04901 0.05035 0.06245 Eigenvalues --- 0.06517 0.06897 0.07122 0.07893 0.09019 Eigenvalues --- 0.10146 0.10618 0.10916 0.11480 0.11969 Eigenvalues --- 0.14127 0.14627 0.17780 0.18128 0.19960 Eigenvalues --- 0.20785 0.22069 0.24058 0.24983 0.25328 Eigenvalues --- 0.26124 0.27297 0.28228 0.28437 0.28955 Eigenvalues --- 0.29017 0.29314 0.29396 0.29494 0.29561 Eigenvalues --- 0.29659 0.29831 0.29894 0.32912 0.36389 Eigenvalues --- 0.38700 0.75134 0.76105 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D79 1 -0.59897 -0.53893 0.17278 -0.15759 -0.13437 D73 D30 D29 D12 D1 1 -0.12871 0.12504 0.12281 0.11922 -0.10945 RFO step: Lambda0=3.899505570D-08 Lambda=-1.69000559D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13543239 RMS(Int)= 0.00635362 Iteration 2 RMS(Cart)= 0.00856002 RMS(Int)= 0.00166890 Iteration 3 RMS(Cart)= 0.00001694 RMS(Int)= 0.00166883 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00166883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62058 0.00223 0.00000 0.01682 0.01735 2.63793 R2 2.65771 -0.00229 0.00000 -0.01732 -0.01630 2.64141 R3 2.05520 0.00009 0.00000 0.00188 0.00188 2.05708 R4 2.85945 -0.00027 0.00000 -0.00509 -0.00496 2.85449 R5 2.05476 0.00008 0.00000 0.00065 0.00065 2.05541 R6 4.48941 -0.00071 0.00000 0.00951 0.00926 4.49868 R7 2.63091 0.00233 0.00000 0.02194 0.02236 2.65328 R8 2.86814 -0.00028 0.00000 -0.00074 -0.00059 2.86755 R9 2.05484 0.00003 0.00000 0.00059 0.00059 2.05544 R10 4.17327 0.00028 0.00000 -0.02326 -0.02383 4.14944 R11 2.05471 0.00029 0.00000 0.00233 0.00233 2.05705 R12 2.06542 0.00026 0.00000 0.00199 0.00199 2.06742 R13 2.07558 -0.00014 0.00000 -0.00022 -0.00022 2.07536 R14 2.94135 -0.00037 0.00000 0.00328 0.00364 2.94499 R15 2.06611 0.00006 0.00000 0.00088 0.00088 2.06700 R16 2.07429 0.00000 0.00000 -0.00013 -0.00013 2.07416 R17 2.63629 -0.00061 0.00000 -0.00776 -0.00699 2.62931 R18 2.66070 -0.00054 0.00000 -0.00879 -0.00831 2.65239 R19 2.65151 -0.00315 0.00000 -0.03063 -0.03274 2.61877 R20 2.04224 0.00017 0.00000 0.00157 0.00157 2.04381 R21 2.81331 -0.00020 0.00000 -0.01075 -0.01081 2.80250 R22 2.03995 0.00007 0.00000 0.00000 0.00000 2.03995 R23 2.77759 0.00047 0.00000 0.01304 0.01262 2.79021 R24 2.27111 0.00035 0.00000 0.00113 0.00113 2.27224 R25 2.27110 0.00041 0.00000 0.00310 0.00310 2.27420 A1 2.07331 -0.00017 0.00000 0.00090 -0.00017 2.07314 A2 2.09481 0.00014 0.00000 -0.00436 -0.00398 2.09083 A3 2.08740 0.00003 0.00000 0.00801 0.00826 2.09566 A4 2.10183 0.00049 0.00000 -0.00066 -0.00113 2.10070 A5 2.09257 -0.00021 0.00000 -0.00558 -0.00546 2.08712 A6 1.61408 0.00028 0.00000 0.03166 0.03015 1.64423 A7 2.02908 -0.00026 0.00000 -0.00089 -0.00049 2.02859 A8 1.69683 -0.00049 0.00000 -0.01217 -0.01355 1.68327 A9 1.72669 0.00015 0.00000 -0.00078 0.00148 1.72817 A10 2.05144 0.00061 0.00000 0.01861 0.01854 2.06998 A11 2.08345 -0.00018 0.00000 0.00392 0.00417 2.08761 A12 1.69079 0.00010 0.00000 -0.01965 -0.02066 1.67014 A13 2.02966 -0.00028 0.00000 -0.02043 -0.02012 2.00954 A14 1.77242 -0.00072 0.00000 0.00651 0.00428 1.77670 A15 1.70777 0.00033 0.00000 0.00953 0.01206 1.71983 A16 2.06693 -0.00037 0.00000 -0.00661 -0.00788 2.05905 A17 2.08769 -0.00011 0.00000 0.00511 0.00534 2.09303 A18 2.10035 0.00046 0.00000 -0.00084 -0.00012 2.10023 A19 1.92991 0.00004 0.00000 0.00028 0.00147 1.93138 A20 1.86852 0.00012 0.00000 -0.00133 -0.00073 1.86778 A21 1.96829 -0.00016 0.00000 -0.00552 -0.00833 1.95995 A22 1.83423 -0.00007 0.00000 0.00134 0.00090 1.83513 A23 1.94955 0.00012 0.00000 0.00867 0.00868 1.95823 A24 1.90648 -0.00003 0.00000 -0.00348 -0.00183 1.90465 A25 1.96569 -0.00012 0.00000 0.01226 0.00922 1.97491 A26 1.94140 0.00004 0.00000 -0.00132 -0.00046 1.94094 A27 1.84816 0.00003 0.00000 -0.00313 -0.00218 1.84598 A28 1.94799 -0.00001 0.00000 -0.00024 0.00008 1.94807 A29 1.90152 0.00020 0.00000 0.00623 0.00768 1.90921 A30 1.85228 -0.00012 0.00000 -0.01548 -0.01595 1.83633 A31 1.90016 -0.00089 0.00000 -0.00745 -0.00756 1.89261 A32 1.90550 0.00023 0.00000 0.00813 0.00121 1.90671 A33 1.59230 0.00004 0.00000 0.03374 0.03633 1.62862 A34 1.77637 -0.00068 0.00000 -0.08347 -0.07956 1.69681 A35 2.19181 -0.00023 0.00000 -0.00349 -0.00272 2.18910 A36 1.85584 0.00060 0.00000 0.02030 0.01925 1.87509 A37 2.06510 -0.00019 0.00000 0.00176 0.00190 2.06699 A38 1.82244 0.00023 0.00000 0.01139 0.00453 1.82696 A39 1.58062 0.00017 0.00000 -0.02173 -0.01892 1.56170 A40 1.71431 -0.00039 0.00000 0.00446 0.00820 1.72251 A41 2.21251 0.00003 0.00000 0.00782 0.00895 2.22146 A42 1.88780 -0.00032 0.00000 -0.01827 -0.01889 1.86891 A43 2.09363 0.00027 0.00000 0.01474 0.01445 2.10808 A44 1.89043 0.00017 0.00000 -0.00574 -0.00713 1.88331 A45 2.12486 0.00009 0.00000 0.00506 0.00564 2.13051 A46 2.26780 -0.00026 0.00000 0.00054 0.00125 2.26905 A47 1.87974 0.00043 0.00000 0.01260 0.01074 1.89048 A48 2.11548 -0.00012 0.00000 -0.00470 -0.00411 2.11138 A49 2.28796 -0.00031 0.00000 -0.00802 -0.00728 2.28068 D1 -0.58400 0.00010 0.00000 -0.01017 -0.01034 -0.59434 D2 2.93540 0.00009 0.00000 0.01169 0.01061 2.94601 D3 1.15899 -0.00022 0.00000 -0.00538 -0.00813 1.15087 D4 2.80906 0.00011 0.00000 -0.03161 -0.03058 2.77848 D5 0.04528 0.00009 0.00000 -0.00975 -0.00964 0.03564 D6 -1.73113 -0.00021 0.00000 -0.02682 -0.02837 -1.75950 D7 0.00796 0.00003 0.00000 -0.04091 -0.04064 -0.03268 D8 -2.88166 0.00003 0.00000 -0.03056 -0.02923 -2.91088 D9 2.89918 0.00004 0.00000 -0.02138 -0.02214 2.87703 D10 0.00956 0.00004 0.00000 -0.01102 -0.01073 -0.00117 D11 2.64987 0.00010 0.00000 0.10747 0.10648 2.75635 D12 -1.64431 0.00009 0.00000 0.10846 0.10788 -1.53643 D13 0.45301 0.00004 0.00000 0.09996 0.10020 0.55321 D14 -0.85635 0.00012 0.00000 0.08539 0.08518 -0.77117 D15 1.13266 0.00011 0.00000 0.08639 0.08658 1.21924 D16 -3.05320 0.00006 0.00000 0.07789 0.07890 -2.97430 D17 0.95375 -0.00004 0.00000 0.07773 0.07948 1.03323 D18 2.94276 -0.00004 0.00000 0.07872 0.08088 3.02364 D19 -1.24311 -0.00010 0.00000 0.07022 0.07320 -1.16990 D20 -1.10079 -0.00016 0.00000 0.16155 0.16130 -0.93949 D21 1.13950 -0.00002 0.00000 0.16497 0.16539 1.30489 D22 -3.04238 0.00025 0.00000 0.17660 0.17751 -2.86487 D23 1.01269 0.00033 0.00000 0.16485 0.16353 1.17622 D24 -3.03020 0.00047 0.00000 0.16827 0.16762 -2.86258 D25 -0.92890 0.00074 0.00000 0.17990 0.17974 -0.74916 D26 3.07429 -0.00002 0.00000 0.16075 0.16006 -3.04883 D27 -0.96860 0.00012 0.00000 0.16417 0.16415 -0.80445 D28 1.13270 0.00039 0.00000 0.17580 0.17627 1.30897 D29 0.65844 -0.00021 0.00000 -0.00200 -0.00196 0.65649 D30 -2.73701 -0.00030 0.00000 -0.01156 -0.01261 -2.74963 D31 -3.00540 0.00000 0.00000 -0.00373 -0.00253 -3.00793 D32 -0.11767 -0.00008 0.00000 -0.01328 -0.01319 -0.13086 D33 -1.20696 0.00040 0.00000 -0.00344 0.00013 -1.20683 D34 1.68077 0.00031 0.00000 -0.01299 -0.01053 1.67024 D35 -0.72397 0.00021 0.00000 0.09159 0.09156 -0.63240 D36 -2.92586 0.00030 0.00000 0.08334 0.08452 -2.84134 D37 1.35256 0.00041 0.00000 0.10402 0.10474 1.45730 D38 2.92383 -0.00001 0.00000 0.08644 0.08548 3.00931 D39 0.72194 0.00007 0.00000 0.07818 0.07844 0.80038 D40 -1.28283 0.00018 0.00000 0.09886 0.09866 -1.18417 D41 1.09371 0.00011 0.00000 0.07864 0.07602 1.16973 D42 -1.10818 0.00020 0.00000 0.07038 0.06898 -1.03921 D43 -3.11295 0.00031 0.00000 0.09106 0.08920 -3.02375 D44 0.92551 0.00014 0.00000 0.17440 0.17443 1.09994 D45 -1.31871 0.00031 0.00000 0.16017 0.15959 -1.15913 D46 2.88249 0.00058 0.00000 0.16170 0.16095 3.04343 D47 -1.16885 -0.00034 0.00000 0.15914 0.16017 -1.00869 D48 2.87011 -0.00018 0.00000 0.14492 0.14532 3.01543 D49 0.78812 0.00010 0.00000 0.14645 0.14668 0.93480 D50 3.03770 0.00005 0.00000 0.17600 0.17649 -3.06899 D51 0.79348 0.00021 0.00000 0.16177 0.16164 0.95512 D52 -1.28851 0.00049 0.00000 0.16330 0.16300 -1.12550 D53 0.17499 -0.00023 0.00000 -0.13202 -0.13168 0.04331 D54 2.37334 -0.00029 0.00000 -0.12427 -0.12487 2.24846 D55 -1.87013 -0.00033 0.00000 -0.13951 -0.13963 -2.00977 D56 -2.01124 -0.00025 0.00000 -0.13496 -0.13397 -2.14522 D57 0.18710 -0.00031 0.00000 -0.12721 -0.12716 0.05994 D58 2.22682 -0.00035 0.00000 -0.14246 -0.14193 2.08489 D59 2.25036 -0.00021 0.00000 -0.13950 -0.13901 2.11134 D60 -1.83448 -0.00027 0.00000 -0.13175 -0.13220 -1.96669 D61 0.20523 -0.00031 0.00000 -0.14700 -0.14696 0.05827 D62 -0.13452 0.00004 0.00000 -0.02510 -0.02264 -0.15715 D63 3.01978 0.00022 0.00000 -0.01400 -0.01058 3.00920 D64 0.13834 -0.00004 0.00000 -0.03424 -0.03619 0.10215 D65 -3.00698 -0.00045 0.00000 -0.06442 -0.06729 -3.07427 D66 0.09837 0.00002 0.00000 -0.18385 -0.18364 -0.08527 D67 -1.67865 -0.00040 0.00000 -0.16783 -0.16610 -1.84476 D68 1.91128 -0.00043 0.00000 -0.18066 -0.17935 1.73193 D69 1.94964 0.00014 0.00000 -0.13327 -0.13471 1.81494 D70 0.17262 -0.00029 0.00000 -0.11724 -0.11717 0.05545 D71 -2.52063 -0.00031 0.00000 -0.13007 -0.13042 -2.65105 D72 -1.80569 0.00042 0.00000 -0.10148 -0.10222 -1.90791 D73 2.70048 -0.00001 0.00000 -0.08546 -0.08468 2.61580 D74 0.00723 -0.00003 0.00000 -0.09828 -0.09793 -0.09070 D75 -1.91663 -0.00014 0.00000 0.09715 0.10311 -1.81352 D76 1.21087 -0.00034 0.00000 0.08488 0.08981 1.30067 D77 0.07746 0.00005 0.00000 0.07877 0.07833 0.15579 D78 -3.07822 -0.00014 0.00000 0.06650 0.06502 -3.01320 D79 2.65799 0.00026 0.00000 0.10496 0.10563 2.76362 D80 -0.49769 0.00006 0.00000 0.09269 0.09232 -0.40537 D81 1.79980 0.00001 0.00000 0.09425 0.08861 1.88841 D82 -1.33757 0.00047 0.00000 0.12848 0.12375 -1.21382 D83 -0.08848 -0.00001 0.00000 0.08489 0.08551 -0.00298 D84 3.05733 0.00046 0.00000 0.11913 0.12065 -3.10520 D85 -2.81771 0.00003 0.00000 0.07439 0.07418 -2.74352 D86 0.32811 0.00049 0.00000 0.10862 0.10932 0.43744 Item Value Threshold Converged? Maximum Force 0.003155 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.711568 0.001800 NO RMS Displacement 0.135371 0.001200 NO Predicted change in Energy=-1.775964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485524 -0.730896 -0.552919 2 6 0 1.538347 -1.446146 0.181856 3 6 0 1.449333 1.280365 0.251744 4 6 0 2.459163 0.665837 -0.505862 5 1 0 3.080905 -1.240077 -1.308708 6 1 0 3.035761 1.244353 -1.225428 7 6 0 1.046887 -0.920892 1.510116 8 1 0 0.073643 -1.353578 1.760077 9 1 0 1.734486 -1.297790 2.279061 10 6 0 1.029128 0.636627 1.560050 11 1 0 0.060396 1.018001 1.895504 12 1 0 1.751189 0.985433 2.309503 13 1 0 1.325968 2.360130 0.207494 14 1 0 1.425888 -2.515253 0.016329 15 8 0 -1.916372 0.130226 0.377548 16 6 0 -0.200330 0.708889 -1.079990 17 6 0 -0.305459 -0.672582 -1.110126 18 1 0 0.156956 1.328278 -1.891427 19 1 0 -0.009242 -1.333577 -1.910532 20 6 0 -1.307134 1.220431 -0.235795 21 8 0 -1.666539 2.349895 -0.033434 22 6 0 -1.396337 -1.044739 -0.187317 23 8 0 -1.819307 -2.125253 0.131894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395930 0.000000 3 C 2.401322 2.728859 0.000000 4 C 1.397774 2.404440 1.404054 0.000000 5 H 1.088559 2.154932 3.383735 2.159545 0.000000 6 H 2.157924 3.385481 2.167969 1.088542 2.486235 7 C 2.522279 1.510530 2.567294 2.928549 3.490684 8 H 3.399243 2.155158 3.332454 3.860469 4.298133 9 H 2.984214 2.111574 3.292144 3.483788 3.832527 10 C 2.907893 2.548855 1.517444 2.512736 3.995194 11 H 3.864539 3.345586 2.167932 3.412427 4.948672 12 H 3.417381 3.238018 2.100589 2.920556 4.451122 13 H 3.387808 3.812283 1.087690 2.159546 4.282542 14 H 2.151930 1.087675 3.802985 3.385214 2.474041 15 O 4.580828 3.802411 3.559019 4.495842 5.449217 16 C 3.092668 3.042931 2.195789 2.721099 3.823255 17 C 2.846659 2.380597 2.957700 3.130437 3.439323 18 H 3.384380 3.728830 2.503142 2.767449 3.935160 19 H 2.903480 2.604955 3.692638 3.473295 3.149594 20 C 4.276973 3.921967 2.799892 3.816477 5.143940 21 O 5.196226 4.972682 3.306642 4.481144 6.087072 22 C 3.911651 2.984927 3.700909 4.229944 4.619672 23 O 4.576546 3.426007 4.721929 5.148031 5.183719 6 7 8 9 10 6 H 0.000000 7 C 4.015857 0.000000 8 H 4.943342 1.094030 0.000000 9 H 4.520758 1.098234 1.740935 0.000000 10 C 3.486373 1.558420 2.216727 2.180934 0.000000 11 H 4.317899 2.209297 2.375480 2.883154 1.093809 12 H 3.770001 2.183835 2.930359 2.283486 1.097597 13 H 2.494318 3.541161 4.215503 4.223583 2.210879 14 H 4.274142 2.217438 2.493735 2.587935 3.531974 15 O 5.323010 3.341926 2.841342 4.357034 3.214145 16 C 3.283316 3.304601 3.520626 4.365030 2.913177 17 C 3.853788 2.959083 2.974145 4.004853 3.259600 18 H 2.956030 4.173876 4.531311 5.174727 3.626536 19 H 4.048102 3.603686 3.671599 4.538122 4.123694 20 C 4.454288 3.629723 3.537736 4.681601 3.003999 21 O 4.975410 4.521424 4.467732 5.497291 3.569468 22 C 5.095205 2.977577 2.459383 3.993633 3.429747 23 O 6.063683 3.400743 2.613373 4.233729 4.216775 11 12 13 14 15 11 H 0.000000 12 H 1.741045 0.000000 13 H 2.500472 2.547361 0.000000 14 H 4.228445 4.197532 4.880153 0.000000 15 O 2.645741 4.232592 3.938802 4.277820 0.000000 16 C 3.002847 3.920914 2.591100 3.773803 2.324664 17 C 3.467814 4.321190 3.687143 2.768014 2.335105 18 H 3.800848 4.506322 2.614724 4.474645 3.298828 19 H 4.474446 5.126950 4.462319 2.677452 3.318911 20 C 2.540384 3.985864 2.903213 4.635549 1.391369 21 O 2.911537 4.362566 3.002207 5.765002 2.271178 22 C 3.273395 4.501404 4.377209 3.188861 1.403586 23 O 4.064929 5.212177 5.478789 3.270588 2.270893 16 17 18 19 20 16 C 0.000000 17 C 1.385793 0.000000 18 H 1.081540 2.197202 0.000000 19 H 2.213138 1.079494 2.667106 0.000000 20 C 1.483022 2.313289 2.212760 3.318466 0.000000 21 O 2.436790 3.485279 2.796601 4.453997 1.202419 22 C 2.302718 1.476514 3.308765 2.230903 2.267445 23 O 3.481682 2.438156 4.463891 2.841582 3.404573 21 22 23 21 O 0.000000 22 C 3.408846 0.000000 23 O 4.480806 1.203457 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.414838 -0.426027 -0.735287 2 6 0 1.585856 -1.282097 -0.008269 3 6 0 1.198019 1.409168 0.222711 4 6 0 2.235750 0.954227 -0.606452 5 1 0 3.029468 -0.823467 -1.541036 6 1 0 2.712632 1.631871 -1.312359 7 6 0 1.097617 -0.887492 1.365634 8 1 0 0.190236 -1.440301 1.626333 9 1 0 1.855700 -1.224610 2.085203 10 6 0 0.909357 0.653104 1.506330 11 1 0 -0.080132 0.903903 1.899303 12 1 0 1.620288 1.040925 2.247201 13 1 0 0.953801 2.468836 0.245724 14 1 0 1.585591 -2.346696 -0.231124 15 8 0 -2.010574 -0.119692 0.407461 16 6 0 -0.434614 0.726479 -1.077264 17 6 0 -0.387033 -0.654422 -1.183417 18 1 0 -0.184026 1.424748 -1.864255 19 1 0 -0.054537 -1.233972 -2.031282 20 6 0 -1.553420 1.063644 -0.164057 21 8 0 -2.026742 2.132737 0.116685 22 6 0 -1.388548 -1.196401 -0.243565 23 8 0 -1.674679 -2.333338 0.028117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2001271 0.8681764 0.6681640 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.5934812453 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996251 -0.062053 0.006346 -0.059939 Ang= -9.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678214969 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0091 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 -0.003175189 -0.006496414 0.002734519 2 6 0.002035994 0.001177464 -0.003336118 3 6 0.005233643 -0.001540382 -0.002578797 4 6 -0.004516603 0.005076634 0.003280591 5 1 -0.000363669 0.000593988 0.000198071 6 1 -0.000444538 -0.000117186 0.000627472 7 6 0.000955948 0.001105145 0.000471536 8 1 0.000605925 0.000459415 -0.000088941 9 1 0.000483299 -0.000196171 -0.000234580 10 6 0.000146431 0.000155168 0.000960669 11 1 0.000162238 -0.000175926 -0.000785346 12 1 0.000160106 -0.000561525 0.000204480 13 1 0.000168148 -0.000019816 -0.001229172 14 1 0.000355521 0.000122305 -0.000037453 15 8 -0.001005279 -0.000470094 -0.000975139 16 6 0.001416034 0.013288351 -0.003500804 17 6 -0.000626447 -0.009753750 0.005211697 18 1 -0.000775815 0.000209180 0.000247992 19 1 -0.000233419 -0.000439987 0.000403220 20 6 -0.000140531 0.002962397 0.000138128 21 8 0.000117453 -0.000796138 0.000477247 22 6 0.000172778 -0.005358593 -0.000984337 23 8 -0.000732029 0.000775934 -0.001204936 ------------------------------------------------------------------- Cartesian Forces: Max 0.013288351 RMS 0.002788964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011108800 RMS 0.001371210 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 24 31 32 35 36 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02840 0.00056 0.00209 0.00423 0.00971 Eigenvalues --- 0.01167 0.01373 0.01506 0.01563 0.02357 Eigenvalues --- 0.02506 0.02668 0.02688 0.03195 0.03521 Eigenvalues --- 0.03750 0.03804 0.03988 0.04090 0.04379 Eigenvalues --- 0.04504 0.04826 0.04933 0.05049 0.06176 Eigenvalues --- 0.06533 0.06894 0.07123 0.07919 0.08956 Eigenvalues --- 0.10162 0.10604 0.10957 0.11493 0.11939 Eigenvalues --- 0.14206 0.14634 0.17788 0.18170 0.19992 Eigenvalues --- 0.20784 0.22149 0.24167 0.25009 0.25353 Eigenvalues --- 0.26145 0.27358 0.28227 0.28440 0.28970 Eigenvalues --- 0.29021 0.29320 0.29404 0.29496 0.29566 Eigenvalues --- 0.29681 0.29847 0.29896 0.33438 0.36438 Eigenvalues --- 0.38860 0.75134 0.76100 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D73 D80 1 0.60943 0.53726 -0.15748 0.14457 0.14324 D29 D37 D12 D30 D79 1 -0.13267 0.12276 -0.12064 -0.12059 0.12032 RFO step: Lambda0=2.188921207D-06 Lambda=-1.99354226D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05540889 RMS(Int)= 0.00119703 Iteration 2 RMS(Cart)= 0.00150271 RMS(Int)= 0.00037684 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00037684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63793 -0.00498 0.00000 -0.00945 -0.00963 2.62830 R2 2.64141 0.00400 0.00000 0.00933 0.00899 2.65040 R3 2.05708 -0.00062 0.00000 -0.00152 -0.00152 2.05556 R4 2.85449 0.00003 0.00000 0.00512 0.00529 2.85978 R5 2.05541 -0.00015 0.00000 -0.00034 -0.00034 2.05506 R6 4.49868 0.00003 0.00000 -0.10582 -0.10586 4.39281 R7 2.65328 -0.00603 0.00000 -0.02014 -0.02029 2.63299 R8 2.86755 0.00047 0.00000 -0.00371 -0.00349 2.86406 R9 2.05544 0.00001 0.00000 -0.00018 -0.00018 2.05526 R10 4.14944 0.00085 0.00000 0.12549 0.12544 4.27488 R11 2.05705 -0.00071 0.00000 -0.00151 -0.00151 2.05553 R12 2.06742 -0.00074 0.00000 -0.00081 -0.00081 2.06660 R13 2.07536 0.00021 0.00000 -0.00024 -0.00024 2.07512 R14 2.94499 0.00012 0.00000 -0.00142 -0.00092 2.94407 R15 2.06700 -0.00044 0.00000 -0.00077 -0.00077 2.06623 R16 2.07416 0.00006 0.00000 0.00039 0.00039 2.07455 R17 2.62931 0.00283 0.00000 0.01175 0.01179 2.64109 R18 2.65239 0.00201 0.00000 -0.00274 -0.00249 2.64990 R19 2.61877 0.01111 0.00000 0.01960 0.01927 2.63804 R20 2.04381 -0.00032 0.00000 -0.00192 -0.00192 2.04189 R21 2.80250 0.00063 0.00000 -0.00222 -0.00245 2.80005 R22 2.03995 -0.00009 0.00000 0.00066 0.00066 2.04061 R23 2.79021 -0.00095 0.00000 0.00148 0.00161 2.79181 R24 2.27224 -0.00071 0.00000 -0.00050 -0.00050 2.27175 R25 2.27420 -0.00076 0.00000 -0.00205 -0.00205 2.27215 A1 2.07314 0.00060 0.00000 -0.00170 -0.00159 2.07155 A2 2.09083 0.00002 0.00000 0.00469 0.00461 2.09543 A3 2.09566 -0.00055 0.00000 -0.00531 -0.00543 2.09024 A4 2.10070 -0.00136 0.00000 -0.01206 -0.01224 2.08845 A5 2.08712 0.00037 0.00000 0.00159 0.00125 2.08837 A6 1.64423 -0.00030 0.00000 0.00183 0.00199 1.64621 A7 2.02859 0.00080 0.00000 -0.00005 0.00007 2.02866 A8 1.68327 0.00148 0.00000 0.03217 0.03175 1.71503 A9 1.72817 -0.00072 0.00000 -0.00693 -0.00657 1.72160 A10 2.06998 -0.00122 0.00000 0.00963 0.00922 2.07920 A11 2.08761 0.00042 0.00000 -0.00048 -0.00103 2.08659 A12 1.67014 -0.00040 0.00000 -0.00849 -0.00828 1.66186 A13 2.00954 0.00067 0.00000 0.01304 0.01292 2.02246 A14 1.77670 0.00163 0.00000 -0.03424 -0.03483 1.74187 A15 1.71983 -0.00096 0.00000 -0.00187 -0.00129 1.71853 A16 2.05905 0.00095 0.00000 0.00864 0.00876 2.06781 A17 2.09303 -0.00007 0.00000 -0.00288 -0.00303 2.09000 A18 2.10023 -0.00078 0.00000 -0.00291 -0.00299 2.09724 A19 1.93138 -0.00020 0.00000 0.00098 0.00109 1.93247 A20 1.86778 -0.00025 0.00000 -0.00761 -0.00757 1.86021 A21 1.95995 0.00046 0.00000 0.00877 0.00856 1.96851 A22 1.83513 0.00018 0.00000 0.00403 0.00400 1.83913 A23 1.95823 -0.00008 0.00000 -0.00780 -0.00790 1.95033 A24 1.90465 -0.00015 0.00000 0.00125 0.00150 1.90615 A25 1.97491 0.00032 0.00000 -0.00371 -0.00390 1.97100 A26 1.94094 -0.00025 0.00000 -0.00590 -0.00587 1.93508 A27 1.84598 0.00010 0.00000 0.00972 0.00979 1.85577 A28 1.94807 0.00011 0.00000 -0.00037 -0.00051 1.94756 A29 1.90921 -0.00058 0.00000 -0.00230 -0.00208 1.90713 A30 1.83633 0.00029 0.00000 0.00374 0.00373 1.84005 A31 1.89261 0.00312 0.00000 0.00621 0.00587 1.89848 A32 1.90671 -0.00155 0.00000 -0.02754 -0.02850 1.87821 A33 1.62862 -0.00024 0.00000 -0.02993 -0.02958 1.59904 A34 1.69681 0.00226 0.00000 0.03432 0.03504 1.73185 A35 2.18910 0.00116 0.00000 0.01270 0.01242 2.20152 A36 1.87509 -0.00157 0.00000 -0.00340 -0.00385 1.87124 A37 2.06699 0.00029 0.00000 0.00783 0.00807 2.07506 A38 1.82696 -0.00065 0.00000 0.02974 0.02854 1.85550 A39 1.56170 -0.00042 0.00000 0.01270 0.01338 1.57508 A40 1.72251 0.00206 0.00000 0.01445 0.01500 1.73751 A41 2.22146 0.00009 0.00000 -0.01065 -0.01084 2.21062 A42 1.86891 0.00077 0.00000 0.00671 0.00544 1.87435 A43 2.10808 -0.00125 0.00000 -0.02162 -0.02205 2.08603 A44 1.88331 -0.00081 0.00000 0.00354 0.00277 1.88608 A45 2.13051 -0.00013 0.00000 -0.00777 -0.00740 2.12310 A46 2.26905 0.00096 0.00000 0.00433 0.00472 2.27377 A47 1.89048 -0.00134 0.00000 -0.00405 -0.00435 1.88613 A48 2.11138 0.00057 0.00000 0.00633 0.00641 2.11778 A49 2.28068 0.00079 0.00000 -0.00169 -0.00160 2.27908 D1 -0.59434 -0.00013 0.00000 -0.01343 -0.01341 -0.60775 D2 2.94601 0.00024 0.00000 0.01659 0.01640 2.96241 D3 1.15087 0.00118 0.00000 0.02326 0.02263 1.17350 D4 2.77848 -0.00037 0.00000 -0.00155 -0.00130 2.77718 D5 0.03564 -0.00001 0.00000 0.02847 0.02850 0.06415 D6 -1.75950 0.00093 0.00000 0.03514 0.03474 -1.72476 D7 -0.03268 -0.00005 0.00000 0.02196 0.02198 -0.01070 D8 -2.91088 -0.00034 0.00000 0.01050 0.01068 -2.90020 D9 2.87703 0.00027 0.00000 0.01140 0.01127 2.88830 D10 -0.00117 -0.00002 0.00000 -0.00006 -0.00003 -0.00120 D11 2.75635 0.00011 0.00000 0.01575 0.01560 2.77195 D12 -1.53643 0.00008 0.00000 0.01683 0.01672 -1.51971 D13 0.55321 0.00001 0.00000 0.01859 0.01864 0.57186 D14 -0.77117 -0.00032 0.00000 -0.01282 -0.01283 -0.78400 D15 1.21924 -0.00035 0.00000 -0.01174 -0.01172 1.20752 D16 -2.97430 -0.00042 0.00000 -0.00998 -0.00979 -2.98409 D17 1.03323 -0.00017 0.00000 -0.00357 -0.00323 1.03000 D18 3.02364 -0.00019 0.00000 -0.00249 -0.00212 3.02152 D19 -1.16990 -0.00026 0.00000 -0.00073 -0.00019 -1.17010 D20 -0.93949 0.00065 0.00000 -0.06173 -0.06251 -1.00201 D21 1.30489 0.00048 0.00000 -0.06290 -0.06307 1.24182 D22 -2.86487 -0.00069 0.00000 -0.08146 -0.08165 -2.94652 D23 1.17622 -0.00056 0.00000 -0.06871 -0.06941 1.10681 D24 -2.86258 -0.00073 0.00000 -0.06988 -0.06997 -2.93255 D25 -0.74916 -0.00190 0.00000 -0.08845 -0.08854 -0.83771 D26 -3.04883 0.00047 0.00000 -0.06252 -0.06307 -3.11190 D27 -0.80445 0.00030 0.00000 -0.06370 -0.06363 -0.86808 D28 1.30897 -0.00087 0.00000 -0.08226 -0.08220 1.22677 D29 0.65649 0.00003 0.00000 -0.02733 -0.02737 0.62912 D30 -2.74963 0.00043 0.00000 -0.01581 -0.01602 -2.76564 D31 -3.00793 -0.00004 0.00000 0.02270 0.02276 -2.98518 D32 -0.13086 0.00037 0.00000 0.03423 0.03410 -0.09676 D33 -1.20683 -0.00132 0.00000 0.01524 0.01600 -1.19083 D34 1.67024 -0.00091 0.00000 0.02677 0.02734 1.69759 D35 -0.63240 0.00021 0.00000 0.03356 0.03353 -0.59888 D36 -2.84134 0.00002 0.00000 0.04187 0.04205 -2.79929 D37 1.45730 -0.00025 0.00000 0.03498 0.03514 1.49244 D38 3.00931 0.00032 0.00000 -0.01039 -0.01077 2.99854 D39 0.80038 0.00012 0.00000 -0.00208 -0.00225 0.79813 D40 -1.18417 -0.00015 0.00000 -0.00897 -0.00916 -1.19333 D41 1.16973 0.00031 0.00000 0.00590 0.00550 1.17523 D42 -1.03921 0.00012 0.00000 0.01421 0.01402 -1.02518 D43 -3.02375 -0.00015 0.00000 0.00731 0.00712 -3.01664 D44 1.09994 -0.00013 0.00000 -0.07238 -0.07112 1.02882 D45 -1.15913 -0.00075 0.00000 -0.06167 -0.06176 -1.22089 D46 3.04343 -0.00131 0.00000 -0.06903 -0.06895 2.97449 D47 -1.00869 0.00087 0.00000 -0.07167 -0.07059 -1.07928 D48 3.01543 0.00026 0.00000 -0.06096 -0.06123 2.95419 D49 0.93480 -0.00031 0.00000 -0.06832 -0.06842 0.86639 D50 -3.06899 0.00001 0.00000 -0.07527 -0.07436 3.13983 D51 0.95512 -0.00060 0.00000 -0.06456 -0.06500 0.89012 D52 -1.12550 -0.00117 0.00000 -0.07192 -0.07219 -1.19769 D53 0.04331 -0.00020 0.00000 -0.02861 -0.02857 0.01473 D54 2.24846 -0.00019 0.00000 -0.03989 -0.04002 2.20845 D55 -2.00977 -0.00013 0.00000 -0.03694 -0.03702 -2.04679 D56 -2.14522 -0.00023 0.00000 -0.03068 -0.03051 -2.17573 D57 0.05994 -0.00023 0.00000 -0.04197 -0.04196 0.01798 D58 2.08489 -0.00017 0.00000 -0.03901 -0.03896 2.04593 D59 2.11134 -0.00032 0.00000 -0.03184 -0.03172 2.07962 D60 -1.96669 -0.00032 0.00000 -0.04313 -0.04317 -2.00985 D61 0.05827 -0.00025 0.00000 -0.04018 -0.04017 0.01809 D62 -0.15715 0.00061 0.00000 0.03161 0.03218 -0.12498 D63 3.00920 0.00000 0.00000 0.02774 0.02845 3.03766 D64 0.10215 -0.00026 0.00000 0.01343 0.01316 0.11530 D65 -3.07427 0.00038 0.00000 0.02919 0.02881 -3.04546 D66 -0.08527 -0.00022 0.00000 0.07127 0.07116 -0.01411 D67 -1.84476 0.00083 0.00000 0.03433 0.03458 -1.81018 D68 1.73193 0.00207 0.00000 0.10091 0.10112 1.83305 D69 1.81494 -0.00120 0.00000 0.01401 0.01361 1.82854 D70 0.05545 -0.00014 0.00000 -0.02293 -0.02298 0.03247 D71 -2.65105 0.00109 0.00000 0.04365 0.04356 -2.60749 D72 -1.90791 -0.00146 0.00000 0.04514 0.04493 -1.86298 D73 2.61580 -0.00040 0.00000 0.00820 0.00834 2.62414 D74 -0.09070 0.00083 0.00000 0.07478 0.07488 -0.01582 D75 -1.81352 -0.00012 0.00000 -0.05215 -0.05114 -1.86467 D76 1.30067 0.00052 0.00000 -0.04810 -0.04723 1.25345 D77 0.15579 -0.00133 0.00000 -0.06934 -0.06928 0.08651 D78 -3.01320 -0.00068 0.00000 -0.06529 -0.06536 -3.07856 D79 2.76362 -0.00117 0.00000 -0.03851 -0.03854 2.72508 D80 -0.40537 -0.00052 0.00000 -0.03445 -0.03462 -0.43999 D81 1.88841 -0.00007 0.00000 -0.01773 -0.01857 1.86984 D82 -1.21382 -0.00077 0.00000 -0.03576 -0.03638 -1.25020 D83 -0.00298 -0.00034 0.00000 -0.05698 -0.05682 -0.05979 D84 -3.10520 -0.00105 0.00000 -0.07501 -0.07463 3.10336 D85 -2.74352 0.00044 0.00000 0.00173 0.00141 -2.74211 D86 0.43744 -0.00027 0.00000 -0.01630 -0.01639 0.42104 Item Value Threshold Converged? Maximum Force 0.011109 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.294090 0.001800 NO RMS Displacement 0.055543 0.001200 NO Predicted change in Energy=-1.203795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.461879 -0.755446 -0.547177 2 6 0 1.496148 -1.431762 0.190649 3 6 0 1.516397 1.302015 0.255850 4 6 0 2.478280 0.646494 -0.509922 5 1 0 3.034787 -1.282136 -1.307168 6 1 0 3.064776 1.199007 -1.240630 7 6 0 1.045295 -0.874150 1.523300 8 1 0 0.064501 -1.272588 1.797620 9 1 0 1.740114 -1.265745 2.278101 10 6 0 1.067805 0.683075 1.564555 11 1 0 0.103064 1.091175 1.878013 12 1 0 1.786359 1.015006 2.325260 13 1 0 1.418450 2.382785 0.183677 14 1 0 1.359228 -2.500828 0.045767 15 8 0 -1.956461 0.041050 0.344864 16 6 0 -0.227419 0.720829 -1.062758 17 6 0 -0.277849 -0.673573 -1.106171 18 1 0 0.115221 1.371037 -1.854817 19 1 0 0.042123 -1.305219 -1.921463 20 6 0 -1.341322 1.173154 -0.196660 21 8 0 -1.712508 2.283690 0.075572 22 6 0 -1.405580 -1.101459 -0.253094 23 8 0 -1.840431 -2.198727 -0.023731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390837 0.000000 3 C 2.402485 2.734630 0.000000 4 C 1.402531 2.403026 1.393318 0.000000 5 H 1.087756 2.152499 3.380292 2.159842 0.000000 6 H 2.159686 3.380843 2.155816 1.087742 2.482216 7 C 2.511509 1.513328 2.562043 2.915442 3.483688 8 H 3.393071 2.158080 3.333713 3.851488 4.296790 9 H 2.960329 2.108207 3.276117 3.460437 3.811903 10 C 2.910704 2.558052 1.515596 2.508831 3.997232 11 H 3.854291 3.339625 2.161799 3.397297 4.936900 12 H 3.441180 3.259979 2.106587 2.941566 4.475485 13 H 3.386944 3.815345 1.087597 2.149192 4.273969 14 H 2.147972 1.087492 3.811884 3.386253 2.474499 15 O 4.577322 3.756790 3.695768 4.556770 5.421493 16 C 3.110874 3.029086 2.262167 2.762600 3.835830 17 C 2.797371 2.324577 2.996226 3.113573 3.374064 18 H 3.426172 3.734511 2.534358 2.813850 3.982852 19 H 2.836570 2.567337 3.702951 3.425857 3.055148 20 C 4.278633 3.871283 2.896192 3.868444 5.139261 21 O 5.200929 4.910530 3.379647 4.537170 6.096219 22 C 3.894028 2.953986 3.817547 4.266811 4.567338 23 O 4.568034 3.430300 4.858154 5.194510 5.123973 6 7 8 9 10 6 H 0.000000 7 C 4.001949 0.000000 8 H 4.933700 1.093600 0.000000 9 H 4.495687 1.098109 1.743154 0.000000 10 C 3.481830 1.557934 2.210329 2.181524 0.000000 11 H 4.302244 2.208194 2.365444 2.897425 1.093401 12 H 3.792595 2.182024 2.911407 2.281708 1.097803 13 H 2.477978 3.541393 4.218975 4.219224 2.217835 14 H 4.272294 2.219851 2.500776 2.579499 3.539616 15 O 5.391426 3.352140 2.814326 4.371474 3.323556 16 C 3.331492 3.294155 3.498670 4.356489 2.929471 17 C 3.833768 2.950434 2.984632 3.984487 3.283908 18 H 3.017729 4.161440 4.509060 5.164678 3.615634 19 H 3.983856 3.613665 3.719294 4.530019 4.142180 20 C 4.528161 3.584084 3.454728 4.644127 3.024226 21 O 5.072609 4.435465 4.332473 5.419430 3.536831 22 C 5.123617 3.035463 2.529002 4.040956 3.550499 23 O 6.089868 3.532029 2.793532 4.357658 4.391500 11 12 13 14 15 11 H 0.000000 12 H 1.743363 0.000000 13 H 2.503851 2.567597 0.000000 14 H 4.223453 4.211843 4.885920 0.000000 15 O 2.773977 4.345027 4.110928 4.188603 0.000000 16 C 2.982366 3.952278 2.650393 3.758371 2.330898 17 C 3.487805 4.345915 3.725918 2.710322 2.331079 18 H 3.743326 4.515806 2.622499 4.488999 3.301414 19 H 4.492487 5.143973 4.463997 2.652215 3.308024 20 C 2.529276 4.020880 3.037138 4.566168 1.397606 21 O 2.822620 4.348876 3.134391 5.685777 2.271886 22 C 3.409584 4.616905 4.506204 3.113152 1.402267 23 O 4.268168 5.385114 5.626152 3.214640 2.272868 16 17 18 19 20 16 C 0.000000 17 C 1.395989 0.000000 18 H 1.080523 2.212556 0.000000 19 H 2.216957 1.079843 2.678084 0.000000 20 C 1.481723 2.317021 2.215888 3.321325 0.000000 21 O 2.437994 3.492874 2.810681 4.466223 1.202156 22 C 2.316108 1.477364 3.315357 2.218292 2.276221 23 O 3.493593 2.437095 4.463258 2.818467 3.413004 21 22 23 21 O 0.000000 22 C 3.414888 0.000000 23 O 4.485342 1.202372 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354117 -0.655030 -0.709213 2 6 0 1.457404 -1.356573 0.089642 3 6 0 1.368580 1.376527 0.111413 4 6 0 2.314772 0.746872 -0.694558 5 1 0 2.907213 -1.171538 -1.490569 6 1 0 2.838573 1.309587 -1.464082 7 6 0 1.055103 -0.794168 1.435754 8 1 0 0.107414 -1.226876 1.768336 9 1 0 1.804391 -1.144109 2.158216 10 6 0 1.015675 0.763185 1.451674 11 1 0 0.052890 1.137573 1.810011 12 1 0 1.759190 1.137132 2.167581 13 1 0 1.222571 2.451038 0.027898 14 1 0 1.357114 -2.432672 -0.031160 15 8 0 -2.039885 -0.021474 0.405785 16 6 0 -0.417143 0.702457 -1.102762 17 6 0 -0.412385 -0.693393 -1.121859 18 1 0 -0.143914 1.351874 -1.921990 19 1 0 -0.110263 -1.325913 -1.943261 20 6 0 -1.501346 1.124760 -0.185339 21 8 0 -1.902991 2.224075 0.089190 22 6 0 -1.474861 -1.151238 -0.203094 23 8 0 -1.851459 -2.260911 0.066159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1964217 0.8564128 0.6598931 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0044791557 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.74D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999123 0.028468 -0.003624 0.030488 Ang= 4.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679275386 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0092 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 -0.000351528 -0.001387624 0.000471649 2 6 0.000150207 0.000358518 -0.000543083 3 6 0.000949997 -0.000045894 0.000112532 4 6 -0.000562811 0.001115307 0.000537882 5 1 -0.000040414 0.000163328 -0.000109407 6 1 -0.000066411 -0.000083768 -0.000026882 7 6 0.000007939 -0.000031101 0.000039454 8 1 0.000043424 -0.000006268 0.000014729 9 1 0.000046487 -0.000059578 -0.000045859 10 6 -0.000002328 0.000085048 -0.000029637 11 1 -0.000033442 0.000096097 0.000015861 12 1 0.000016097 -0.000079245 0.000016663 13 1 -0.000164652 -0.000064841 -0.000271755 14 1 -0.000003815 0.000039586 0.000028010 15 8 0.000053046 -0.000078024 -0.000012145 16 6 -0.000249540 0.001621868 -0.000826452 17 6 0.000014548 -0.001263241 0.000323348 18 1 0.000112612 -0.000018734 0.000138596 19 1 -0.000036507 -0.000004623 -0.000019364 20 6 0.000093296 0.000225510 0.000194649 21 8 -0.000010902 -0.000152367 -0.000048184 22 6 0.000030703 -0.000625889 0.000190529 23 8 0.000003994 0.000195934 -0.000151136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621868 RMS 0.000406746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001233767 RMS 0.000167488 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 23 24 25 30 31 32 33 34 35 36 37 38 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02810 0.00109 0.00299 0.00388 0.00856 Eigenvalues --- 0.01254 0.01409 0.01486 0.01625 0.02343 Eigenvalues --- 0.02498 0.02669 0.02685 0.03183 0.03525 Eigenvalues --- 0.03750 0.03802 0.03995 0.04088 0.04376 Eigenvalues --- 0.04502 0.04837 0.04953 0.05084 0.06206 Eigenvalues --- 0.06524 0.06894 0.07121 0.07907 0.08980 Eigenvalues --- 0.10173 0.10632 0.10981 0.11542 0.12020 Eigenvalues --- 0.14203 0.14665 0.17861 0.18160 0.20008 Eigenvalues --- 0.20802 0.22223 0.24176 0.25014 0.25383 Eigenvalues --- 0.26178 0.27402 0.28271 0.28441 0.28970 Eigenvalues --- 0.29021 0.29323 0.29415 0.29498 0.29587 Eigenvalues --- 0.29684 0.29856 0.29906 0.33623 0.36592 Eigenvalues --- 0.39024 0.75136 0.76106 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D73 1 0.61456 0.53043 -0.15929 0.14948 0.14072 D29 D79 D37 D30 D35 1 -0.13469 0.12531 0.12384 -0.12259 0.11940 RFO step: Lambda0=1.099961432D-06 Lambda=-6.86920743D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00986795 RMS(Int)= 0.00005884 Iteration 2 RMS(Cart)= 0.00006455 RMS(Int)= 0.00003206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62830 -0.00066 0.00000 0.00128 0.00127 2.62958 R2 2.65040 0.00089 0.00000 0.00149 0.00150 2.65190 R3 2.05556 -0.00003 0.00000 -0.00018 -0.00018 2.05538 R4 2.85978 0.00005 0.00000 0.00199 0.00200 2.86177 R5 2.05506 -0.00004 0.00000 -0.00010 -0.00010 2.05496 R6 4.39281 -0.00018 0.00000 -0.06330 -0.06332 4.32950 R7 2.63299 -0.00075 0.00000 -0.00312 -0.00311 2.62988 R8 2.86406 0.00005 0.00000 -0.00194 -0.00194 2.86212 R9 2.05526 -0.00003 0.00000 -0.00028 -0.00028 2.05498 R10 4.27488 0.00021 0.00000 0.04606 0.04606 4.32094 R11 2.05553 -0.00006 0.00000 -0.00012 -0.00012 2.05541 R12 2.06660 -0.00003 0.00000 -0.00017 -0.00017 2.06644 R13 2.07512 0.00002 0.00000 -0.00030 -0.00030 2.07482 R14 2.94407 0.00023 0.00000 0.00097 0.00099 2.94505 R15 2.06623 0.00007 0.00000 0.00036 0.00036 2.06659 R16 2.07455 0.00000 0.00000 0.00021 0.00021 2.07476 R17 2.64109 0.00030 0.00000 0.00470 0.00468 2.64578 R18 2.64990 0.00015 0.00000 -0.00364 -0.00366 2.64624 R19 2.63804 0.00123 0.00000 0.00486 0.00485 2.64289 R20 2.04189 -0.00008 0.00000 -0.00079 -0.00079 2.04110 R21 2.80005 -0.00001 0.00000 -0.00423 -0.00422 2.79583 R22 2.04061 0.00001 0.00000 0.00048 0.00048 2.04109 R23 2.79181 -0.00005 0.00000 0.00378 0.00378 2.79559 R24 2.27175 -0.00015 0.00000 -0.00011 -0.00011 2.27163 R25 2.27215 -0.00021 0.00000 -0.00051 -0.00051 2.27164 A1 2.07155 0.00000 0.00000 -0.00219 -0.00217 2.06938 A2 2.09543 0.00013 0.00000 0.00248 0.00245 2.09788 A3 2.09024 -0.00014 0.00000 -0.00203 -0.00205 2.08819 A4 2.08845 -0.00012 0.00000 -0.00480 -0.00493 2.08352 A5 2.08837 0.00005 0.00000 -0.00031 -0.00034 2.08803 A6 1.64621 0.00001 0.00000 0.00906 0.00909 1.65530 A7 2.02866 0.00004 0.00000 -0.00216 -0.00218 2.02648 A8 1.71503 0.00014 0.00000 0.01294 0.01297 1.72799 A9 1.72160 -0.00011 0.00000 -0.00463 -0.00462 1.71697 A10 2.07920 -0.00011 0.00000 0.00384 0.00373 2.08293 A11 2.08659 0.00006 0.00000 0.00141 0.00133 2.08792 A12 1.66186 -0.00008 0.00000 -0.00783 -0.00779 1.65406 A13 2.02246 0.00009 0.00000 0.00411 0.00406 2.02652 A14 1.74187 0.00011 0.00000 -0.00957 -0.00956 1.73232 A15 1.71853 -0.00012 0.00000 -0.00306 -0.00306 1.71548 A16 2.06781 0.00012 0.00000 0.00145 0.00149 2.06930 A17 2.09000 -0.00012 0.00000 -0.00171 -0.00173 2.08828 A18 2.09724 0.00000 0.00000 0.00054 0.00052 2.09776 A19 1.93247 -0.00003 0.00000 0.00122 0.00122 1.93369 A20 1.86021 -0.00006 0.00000 -0.00219 -0.00219 1.85802 A21 1.96851 0.00006 0.00000 0.00074 0.00075 1.96926 A22 1.83913 0.00001 0.00000 0.00082 0.00083 1.83996 A23 1.95033 0.00000 0.00000 -0.00039 -0.00040 1.94993 A24 1.90615 0.00001 0.00000 -0.00033 -0.00032 1.90583 A25 1.97100 0.00003 0.00000 -0.00145 -0.00145 1.96955 A26 1.93508 -0.00002 0.00000 -0.00078 -0.00078 1.93430 A27 1.85577 0.00000 0.00000 0.00177 0.00177 1.85754 A28 1.94756 0.00002 0.00000 0.00189 0.00189 1.94945 A29 1.90713 -0.00004 0.00000 -0.00126 -0.00126 1.90587 A30 1.84005 0.00001 0.00000 -0.00010 -0.00010 1.83996 A31 1.89848 0.00035 0.00000 0.00078 0.00075 1.89923 A32 1.87821 -0.00014 0.00000 -0.01081 -0.01084 1.86737 A33 1.59904 0.00003 0.00000 -0.00866 -0.00864 1.59040 A34 1.73185 0.00005 0.00000 0.00020 0.00022 1.73207 A35 2.20152 0.00009 0.00000 0.00389 0.00376 2.20527 A36 1.87124 -0.00019 0.00000 0.00123 0.00119 1.87243 A37 2.07506 0.00014 0.00000 0.00608 0.00602 2.08108 A38 1.85550 -0.00004 0.00000 0.01086 0.01082 1.86632 A39 1.57508 0.00003 0.00000 0.01174 0.01178 1.58686 A40 1.73751 -0.00001 0.00000 -0.00151 -0.00149 1.73602 A41 2.21062 -0.00002 0.00000 -0.00425 -0.00442 2.20619 A42 1.87435 0.00007 0.00000 -0.00211 -0.00214 1.87221 A43 2.08603 -0.00005 0.00000 -0.00489 -0.00497 2.08106 A44 1.88608 -0.00007 0.00000 -0.00007 -0.00007 1.88601 A45 2.12310 -0.00001 0.00000 -0.00263 -0.00263 2.12047 A46 2.27377 0.00007 0.00000 0.00273 0.00273 2.27650 A47 1.88613 -0.00017 0.00000 0.00015 0.00015 1.88627 A48 2.11778 0.00010 0.00000 0.00241 0.00241 2.12020 A49 2.27908 0.00007 0.00000 -0.00256 -0.00255 2.27652 D1 -0.60775 -0.00002 0.00000 -0.01251 -0.01249 -0.62024 D2 2.96241 0.00002 0.00000 0.00702 0.00704 2.96945 D3 1.17350 0.00012 0.00000 0.00706 0.00706 1.18056 D4 2.77718 0.00002 0.00000 -0.00417 -0.00415 2.77303 D5 0.06415 0.00006 0.00000 0.01537 0.01538 0.07953 D6 -1.72476 0.00017 0.00000 0.01541 0.01540 -1.70936 D7 -0.01070 0.00003 0.00000 0.00959 0.00959 -0.00111 D8 -2.90020 0.00003 0.00000 0.00825 0.00824 -2.89196 D9 2.88830 0.00002 0.00000 0.00191 0.00194 2.89024 D10 -0.00120 0.00002 0.00000 0.00057 0.00059 -0.00061 D11 2.77195 0.00004 0.00000 0.01669 0.01668 2.78863 D12 -1.51971 0.00000 0.00000 0.01707 0.01705 -1.50266 D13 0.57186 0.00001 0.00000 0.01567 0.01566 0.58752 D14 -0.78400 0.00001 0.00000 -0.00172 -0.00171 -0.78571 D15 1.20752 -0.00003 0.00000 -0.00135 -0.00133 1.20619 D16 -2.98409 -0.00002 0.00000 -0.00275 -0.00273 -2.98682 D17 1.03000 -0.00003 0.00000 -0.00058 -0.00057 1.02943 D18 3.02152 -0.00007 0.00000 -0.00021 -0.00020 3.02132 D19 -1.17010 -0.00006 0.00000 -0.00161 -0.00159 -1.17169 D20 -1.00201 0.00005 0.00000 -0.00652 -0.00660 -1.00860 D21 1.24182 0.00003 0.00000 -0.00403 -0.00402 1.23779 D22 -2.94652 -0.00002 0.00000 -0.00686 -0.00691 -2.95343 D23 1.10681 -0.00004 0.00000 -0.00724 -0.00724 1.09957 D24 -2.93255 -0.00006 0.00000 -0.00475 -0.00467 -2.93722 D25 -0.83771 -0.00011 0.00000 -0.00758 -0.00755 -0.84526 D26 -3.11190 0.00001 0.00000 -0.00738 -0.00742 -3.11932 D27 -0.86808 -0.00001 0.00000 -0.00490 -0.00485 -0.87292 D28 1.22677 -0.00005 0.00000 -0.00773 -0.00773 1.21904 D29 0.62912 -0.00003 0.00000 -0.00741 -0.00743 0.62169 D30 -2.76564 -0.00004 0.00000 -0.00641 -0.00641 -2.77205 D31 -2.98518 0.00009 0.00000 0.01554 0.01552 -2.96966 D32 -0.09676 0.00007 0.00000 0.01655 0.01654 -0.08021 D33 -1.19083 -0.00009 0.00000 0.00755 0.00755 -1.18329 D34 1.69759 -0.00010 0.00000 0.00856 0.00857 1.70616 D35 -0.59888 0.00004 0.00000 0.01094 0.01095 -0.58793 D36 -2.79929 0.00001 0.00000 0.01017 0.01018 -2.78911 D37 1.49244 0.00001 0.00000 0.00970 0.00971 1.50215 D38 2.99854 -0.00007 0.00000 -0.01048 -0.01050 2.98804 D39 0.79813 -0.00010 0.00000 -0.01125 -0.01126 0.78686 D40 -1.19333 -0.00010 0.00000 -0.01172 -0.01174 -1.20506 D41 1.17523 -0.00002 0.00000 -0.00297 -0.00297 1.17226 D42 -1.02518 -0.00005 0.00000 -0.00374 -0.00373 -1.02892 D43 -3.01664 -0.00005 0.00000 -0.00422 -0.00421 -3.02084 D44 1.02882 -0.00001 0.00000 -0.00674 -0.00669 1.02213 D45 -1.22089 -0.00008 0.00000 -0.00408 -0.00409 -1.22498 D46 2.97449 -0.00023 0.00000 -0.00855 -0.00852 2.96596 D47 -1.07928 0.00011 0.00000 -0.00672 -0.00669 -1.08597 D48 2.95419 0.00004 0.00000 -0.00406 -0.00409 2.95010 D49 0.86639 -0.00012 0.00000 -0.00853 -0.00853 0.85786 D50 3.13983 0.00001 0.00000 -0.00767 -0.00765 3.13218 D51 0.89012 -0.00006 0.00000 -0.00502 -0.00505 0.88507 D52 -1.19769 -0.00021 0.00000 -0.00949 -0.00948 -1.20717 D53 0.01473 -0.00002 0.00000 -0.01469 -0.01468 0.00005 D54 2.20845 -0.00001 0.00000 -0.01536 -0.01536 2.19308 D55 -2.04679 -0.00001 0.00000 -0.01515 -0.01515 -2.06195 D56 -2.17573 -0.00003 0.00000 -0.01660 -0.01659 -2.19232 D57 0.01798 -0.00002 0.00000 -0.01727 -0.01727 0.00071 D58 2.04593 -0.00002 0.00000 -0.01706 -0.01706 2.02886 D59 2.07962 -0.00004 0.00000 -0.01718 -0.01717 2.06245 D60 -2.00985 -0.00003 0.00000 -0.01786 -0.01785 -2.02771 D61 0.01809 -0.00004 0.00000 -0.01765 -0.01764 0.00045 D62 -0.12498 0.00003 0.00000 0.00193 0.00194 -0.12304 D63 3.03766 0.00002 0.00000 0.00028 0.00030 3.03796 D64 0.11530 -0.00002 0.00000 0.00563 0.00563 0.12093 D65 -3.04546 0.00003 0.00000 0.00587 0.00587 -3.03959 D66 -0.01411 -0.00004 0.00000 0.00673 0.00674 -0.00737 D67 -1.81018 -0.00005 0.00000 -0.01593 -0.01587 -1.82606 D68 1.83305 -0.00004 0.00000 0.00864 0.00865 1.84170 D69 1.82854 -0.00007 0.00000 -0.01203 -0.01205 1.81649 D70 0.03247 -0.00007 0.00000 -0.03469 -0.03467 -0.00221 D71 -2.60749 -0.00007 0.00000 -0.01012 -0.01015 -2.61764 D72 -1.86298 0.00004 0.00000 0.01046 0.01046 -1.85252 D73 2.62414 0.00004 0.00000 -0.01220 -0.01216 2.61198 D74 -0.01582 0.00004 0.00000 0.01237 0.01236 -0.00345 D75 -1.86467 0.00012 0.00000 0.00195 0.00197 -1.86270 D76 1.25345 0.00013 0.00000 0.00369 0.00371 1.25716 D77 0.08651 -0.00007 0.00000 -0.00938 -0.00939 0.07713 D78 -3.07856 -0.00006 0.00000 -0.00763 -0.00765 -3.08621 D79 2.72508 0.00002 0.00000 0.01052 0.01054 2.73562 D80 -0.43999 0.00003 0.00000 0.01226 0.01228 -0.42771 D81 1.86984 -0.00003 0.00000 -0.00097 -0.00099 1.86884 D82 -1.25020 -0.00008 0.00000 -0.00132 -0.00135 -1.25155 D83 -0.05979 -0.00001 0.00000 -0.01156 -0.01155 -0.07134 D84 3.10336 -0.00006 0.00000 -0.01192 -0.01190 3.09146 D85 -2.74211 -0.00001 0.00000 0.01079 0.01079 -2.73132 D86 0.42104 -0.00006 0.00000 0.01043 0.01043 0.43148 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.048571 0.001800 NO RMS Displacement 0.009856 0.001200 NO Predicted change in Energy=-3.435583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.454520 -0.756333 -0.548464 2 6 0 1.476530 -1.423898 0.182423 3 6 0 1.532275 1.308426 0.263820 4 6 0 2.483639 0.646055 -0.506197 5 1 0 3.022165 -1.283440 -1.311973 6 1 0 3.074046 1.194246 -1.236918 7 6 0 1.039881 -0.866902 1.521248 8 1 0 0.059630 -1.260302 1.804287 9 1 0 1.740583 -1.264681 2.267091 10 6 0 1.071694 0.690537 1.567660 11 1 0 0.107908 1.105576 1.875559 12 1 0 1.787442 1.014331 2.334654 13 1 0 1.434163 2.388573 0.185096 14 1 0 1.333525 -2.492306 0.038965 15 8 0 -1.952976 0.026928 0.345942 16 6 0 -0.232210 0.719357 -1.065790 17 6 0 -0.267718 -0.678271 -1.102351 18 1 0 0.115812 1.371775 -1.853099 19 1 0 0.045774 -1.306221 -1.923332 20 6 0 -1.343637 1.164678 -0.196705 21 8 0 -1.722227 2.271766 0.079089 22 6 0 -1.398469 -1.111253 -0.252382 23 8 0 -1.829494 -2.210963 -0.028988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391511 0.000000 3 C 2.402826 2.734105 0.000000 4 C 1.403327 2.402743 1.391674 0.000000 5 H 1.087663 2.154515 3.379448 2.159221 0.000000 6 H 2.159291 3.379536 2.154602 1.087679 2.479365 7 C 2.509410 1.514384 2.560397 2.912733 3.482829 8 H 3.394838 2.159818 3.337677 3.853357 4.299794 9 H 2.948809 2.107348 3.267624 3.448793 3.801645 10 C 2.912666 2.560002 1.514570 2.509274 3.999152 11 H 3.853464 3.337375 2.160479 3.395295 4.935652 12 H 3.448566 3.267066 2.107120 2.948009 4.483546 13 H 3.386690 3.812707 1.087446 2.148407 4.271609 14 H 2.148326 1.087440 3.812562 3.386632 2.477477 15 O 4.565029 3.727351 3.714291 4.559936 5.405347 16 C 3.108666 3.011871 2.286541 2.773870 3.829198 17 C 2.779112 2.291070 3.008881 3.111143 3.351642 18 H 3.420595 3.716274 2.547887 2.819117 3.973647 19 H 2.827490 2.548551 3.718830 3.429700 3.038615 20 C 4.270833 3.846791 2.916095 3.874635 5.128092 21 O 5.196962 4.888829 3.399107 4.546956 6.089647 22 C 3.880613 2.924452 3.835436 4.268878 4.549108 23 O 4.553964 3.404991 4.875790 5.195518 5.103425 6 7 8 9 10 6 H 0.000000 7 C 3.999205 0.000000 8 H 4.935629 1.093511 0.000000 9 H 4.483583 1.097949 1.743505 0.000000 10 C 3.482642 1.558455 2.210438 2.181626 0.000000 11 H 4.300389 2.210155 2.367444 2.904659 1.093592 12 H 3.800506 2.181631 2.905267 2.280494 1.097915 13 H 2.477449 3.541028 4.222015 4.216024 2.219503 14 H 4.271762 2.219308 2.501401 2.576297 3.540615 15 O 5.398058 3.337285 2.798985 4.359065 3.328904 16 C 3.344568 3.290471 3.498794 4.351599 2.938717 17 C 3.832990 2.937460 2.982358 3.966143 3.285821 18 H 3.026936 4.153529 4.506381 5.154294 3.616544 19 H 3.986719 3.611978 3.727928 4.520370 4.150492 20 C 4.538594 3.572092 3.442914 4.635136 3.028468 21 O 5.088925 4.422703 4.315880 5.411548 3.538661 22 C 5.127185 3.025066 2.525502 4.028019 3.558189 23 O 6.090915 3.527471 2.798829 4.348895 4.402827 11 12 13 14 15 11 H 0.000000 12 H 1.743539 0.000000 13 H 2.502538 2.575645 0.000000 14 H 4.221371 4.215771 4.884103 0.000000 15 O 2.783963 4.349789 4.132306 4.152333 0.000000 16 C 2.986030 3.965983 2.669794 3.739891 2.330983 17 C 3.491583 4.347595 3.736235 2.675313 2.331299 18 H 3.738157 4.523206 2.631762 4.471449 3.305191 19 H 4.500244 5.152554 4.474885 2.629773 3.304829 20 C 2.530761 4.029148 3.059389 4.538311 1.400084 21 O 2.817214 4.357349 3.160329 5.660000 2.272389 22 C 3.422227 4.621784 4.523712 3.075058 1.400331 23 O 4.287220 5.391804 5.643848 3.176234 2.272438 16 17 18 19 20 16 C 0.000000 17 C 1.398557 0.000000 18 H 1.080105 2.216622 0.000000 19 H 2.217120 1.080096 2.679832 0.000000 20 C 1.479489 2.318245 2.217324 3.319194 0.000000 21 O 2.437390 3.494870 2.814556 4.465143 1.202096 22 C 2.317957 1.479364 3.319755 2.217188 2.277272 23 O 3.494717 2.437293 4.466275 2.814912 3.414548 21 22 23 21 O 0.000000 22 C 3.414602 0.000000 23 O 4.485314 1.202102 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338316 -0.685747 -0.705702 2 6 0 1.420430 -1.363319 0.090971 3 6 0 1.400222 1.370647 0.109647 4 6 0 2.328476 0.717509 -0.695655 5 1 0 2.879931 -1.214356 -1.486878 6 1 0 2.863000 1.264886 -1.468771 7 6 0 1.039176 -0.787726 1.438820 8 1 0 0.087262 -1.201834 1.782537 9 1 0 1.789779 -1.148114 2.154507 10 6 0 1.027696 0.770650 1.449479 11 1 0 0.069815 1.165485 1.799498 12 1 0 1.773267 1.132269 2.169737 13 1 0 1.266429 2.445474 0.012758 14 1 0 1.301434 -2.438385 -0.021275 15 8 0 -2.036682 -0.006132 0.406503 16 6 0 -0.414187 0.701290 -1.110252 17 6 0 -0.410562 -0.697256 -1.114363 18 1 0 -0.127658 1.344685 -1.929136 19 1 0 -0.122719 -1.335131 -1.937085 20 6 0 -1.490592 1.135333 -0.192730 21 8 0 -1.886356 2.237468 0.078760 22 6 0 -1.481501 -1.141919 -0.195733 23 8 0 -1.867634 -2.247805 0.074389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961770 0.8578362 0.6606518 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2265405836 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.002868 0.000161 0.004781 Ang= 0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679309279 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0092 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 0.000020781 0.000135981 0.000107301 2 6 -0.000285544 0.000018504 -0.000173912 3 6 -0.000223662 0.000045503 -0.000187754 4 6 0.000103007 -0.000172218 0.000063899 5 1 -0.000000849 -0.000038792 0.000000174 6 1 -0.000028787 0.000030521 -0.000009502 7 6 0.000165407 0.000026742 0.000093443 8 1 0.000023132 0.000027370 0.000014714 9 1 -0.000006769 -0.000010627 0.000010973 10 6 0.000044832 -0.000037809 0.000026942 11 1 0.000034952 -0.000032986 -0.000013786 12 1 -0.000011280 0.000017998 0.000005069 13 1 0.000045392 0.000022174 0.000049939 14 1 0.000025523 -0.000021949 0.000021482 15 8 0.000072032 -0.000014241 -0.000004168 16 6 0.000067325 -0.000303578 0.000031020 17 6 0.000117707 0.000273993 0.000098057 18 1 -0.000076007 0.000013953 -0.000043313 19 1 0.000005059 0.000034246 -0.000037771 20 6 -0.000017546 -0.000058964 0.000021476 21 8 -0.000001637 0.000058038 0.000023105 22 6 -0.000025031 0.000083829 -0.000128624 23 8 -0.000048039 -0.000097687 0.000031236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303578 RMS 0.000092253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227655 RMS 0.000035355 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 23 24 25 30 31 32 33 34 35 36 37 38 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02909 0.00145 0.00242 0.00423 0.00815 Eigenvalues --- 0.01227 0.01380 0.01479 0.01617 0.02331 Eigenvalues --- 0.02497 0.02670 0.02686 0.03163 0.03527 Eigenvalues --- 0.03745 0.03806 0.03986 0.04088 0.04374 Eigenvalues --- 0.04495 0.04851 0.04953 0.05094 0.06227 Eigenvalues --- 0.06522 0.06895 0.07122 0.07901 0.09036 Eigenvalues --- 0.10179 0.10658 0.11013 0.11558 0.12066 Eigenvalues --- 0.14058 0.14653 0.17880 0.18154 0.20040 Eigenvalues --- 0.20805 0.22307 0.24177 0.25014 0.25417 Eigenvalues --- 0.26214 0.27460 0.28282 0.28441 0.28974 Eigenvalues --- 0.29022 0.29325 0.29426 0.29498 0.29583 Eigenvalues --- 0.29692 0.29856 0.29906 0.33851 0.36720 Eigenvalues --- 0.39313 0.75136 0.76108 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D73 1 0.60442 0.54036 -0.15800 0.14849 0.13842 D29 D37 D79 D35 D12 1 -0.13661 0.12653 0.12270 0.12197 -0.12135 RFO step: Lambda0=3.629772470D-07 Lambda=-5.09745021D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00496019 RMS(Int)= 0.00000904 Iteration 2 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62958 -0.00003 0.00000 0.00001 0.00001 2.62959 R2 2.65190 -0.00012 0.00000 0.00013 0.00013 2.65203 R3 2.05538 0.00002 0.00000 0.00009 0.00009 2.05547 R4 2.86177 0.00004 0.00000 0.00038 0.00039 2.86216 R5 2.05496 0.00002 0.00000 0.00007 0.00007 2.05503 R6 4.32950 -0.00003 0.00000 -0.00448 -0.00448 4.32502 R7 2.62988 0.00001 0.00000 -0.00033 -0.00033 2.62955 R8 2.86212 0.00002 0.00000 -0.00010 -0.00010 2.86202 R9 2.05498 0.00001 0.00000 0.00002 0.00002 2.05500 R10 4.32094 -0.00002 0.00000 0.00982 0.00982 4.33075 R11 2.05541 0.00001 0.00000 0.00007 0.00007 2.05549 R12 2.06644 -0.00003 0.00000 0.00006 0.00006 2.06649 R13 2.07482 0.00001 0.00000 -0.00006 -0.00006 2.07477 R14 2.94505 -0.00004 0.00000 0.00010 0.00011 2.94516 R15 2.06659 -0.00005 0.00000 -0.00016 -0.00016 2.06643 R16 2.07476 0.00000 0.00000 0.00002 0.00002 2.07478 R17 2.64578 -0.00005 0.00000 -0.00006 -0.00006 2.64571 R18 2.64624 -0.00005 0.00000 -0.00054 -0.00054 2.64570 R19 2.64289 -0.00023 0.00000 -0.00201 -0.00201 2.64088 R20 2.04110 0.00002 0.00000 0.00005 0.00005 2.04115 R21 2.79583 0.00001 0.00000 -0.00043 -0.00043 2.79540 R22 2.04109 0.00001 0.00000 0.00003 0.00003 2.04112 R23 2.79559 -0.00001 0.00000 0.00044 0.00044 2.79603 R24 2.27163 0.00006 0.00000 0.00016 0.00016 2.27179 R25 2.27164 0.00011 0.00000 0.00010 0.00010 2.27174 A1 2.06938 0.00004 0.00000 -0.00011 -0.00011 2.06927 A2 2.09788 -0.00005 0.00000 -0.00044 -0.00044 2.09744 A3 2.08819 0.00001 0.00000 0.00031 0.00031 2.08849 A4 2.08352 -0.00004 0.00000 -0.00126 -0.00126 2.08226 A5 2.08803 0.00000 0.00000 0.00046 0.00045 2.08848 A6 1.65530 -0.00002 0.00000 -0.00052 -0.00051 1.65479 A7 2.02648 0.00001 0.00000 -0.00027 -0.00027 2.02621 A8 1.72799 0.00008 0.00000 0.00377 0.00377 1.73176 A9 1.71697 0.00001 0.00000 -0.00074 -0.00074 1.71623 A10 2.08293 -0.00004 0.00000 0.00029 0.00029 2.08321 A11 2.08792 0.00002 0.00000 0.00010 0.00010 2.08801 A12 1.65406 -0.00001 0.00000 0.00028 0.00027 1.65434 A13 2.02652 -0.00001 0.00000 0.00030 0.00030 2.02682 A14 1.73232 0.00005 0.00000 -0.00304 -0.00304 1.72927 A15 1.71548 0.00002 0.00000 0.00115 0.00116 1.71664 A16 2.06930 -0.00001 0.00000 0.00043 0.00043 2.06973 A17 2.08828 0.00003 0.00000 -0.00002 -0.00002 2.08826 A18 2.09776 -0.00003 0.00000 -0.00046 -0.00046 2.09730 A19 1.93369 0.00003 0.00000 0.00049 0.00050 1.93418 A20 1.85802 0.00002 0.00000 -0.00055 -0.00055 1.85747 A21 1.96926 -0.00003 0.00000 0.00037 0.00037 1.96963 A22 1.83996 -0.00001 0.00000 0.00019 0.00019 1.84015 A23 1.94993 -0.00003 0.00000 -0.00068 -0.00068 1.94925 A24 1.90583 0.00004 0.00000 0.00017 0.00017 1.90600 A25 1.96955 0.00002 0.00000 -0.00019 -0.00019 1.96936 A26 1.93430 0.00001 0.00000 -0.00014 -0.00014 1.93415 A27 1.85754 -0.00001 0.00000 0.00057 0.00057 1.85811 A28 1.94945 -0.00003 0.00000 -0.00029 -0.00029 1.94915 A29 1.90587 0.00002 0.00000 0.00029 0.00029 1.90616 A30 1.83996 0.00000 0.00000 -0.00018 -0.00018 1.83978 A31 1.89923 -0.00002 0.00000 -0.00031 -0.00031 1.89892 A32 1.86737 0.00002 0.00000 -0.00115 -0.00116 1.86621 A33 1.59040 0.00001 0.00000 -0.00238 -0.00237 1.58803 A34 1.73207 -0.00003 0.00000 0.00102 0.00103 1.73310 A35 2.20527 -0.00001 0.00000 0.00081 0.00081 2.20609 A36 1.87243 0.00002 0.00000 0.00051 0.00050 1.87293 A37 2.08108 -0.00001 0.00000 0.00014 0.00014 2.08122 A38 1.86632 0.00002 0.00000 0.00148 0.00146 1.86779 A39 1.58686 0.00002 0.00000 0.00233 0.00233 1.58919 A40 1.73602 -0.00002 0.00000 -0.00292 -0.00291 1.73311 A41 2.20619 -0.00003 0.00000 -0.00077 -0.00076 2.20543 A42 1.87221 0.00003 0.00000 -0.00011 -0.00011 1.87210 A43 2.08106 -0.00002 0.00000 0.00018 0.00018 2.08124 A44 1.88601 -0.00002 0.00000 -0.00009 -0.00009 1.88592 A45 2.12047 0.00002 0.00000 -0.00004 -0.00004 2.12043 A46 2.27650 0.00000 0.00000 0.00014 0.00014 2.27664 A47 1.88627 -0.00001 0.00000 -0.00016 -0.00017 1.88611 A48 2.12020 -0.00001 0.00000 0.00026 0.00026 2.12046 A49 2.27652 0.00002 0.00000 -0.00010 -0.00009 2.27643 D1 -0.62024 -0.00008 0.00000 -0.00185 -0.00185 -0.62209 D2 2.96945 -0.00001 0.00000 0.00089 0.00088 2.97033 D3 1.18056 -0.00001 0.00000 0.00197 0.00196 1.18252 D4 2.77303 -0.00006 0.00000 -0.00080 -0.00080 2.77224 D5 0.07953 0.00001 0.00000 0.00194 0.00194 0.08147 D6 -1.70936 0.00001 0.00000 0.00302 0.00302 -1.70634 D7 -0.00111 0.00000 0.00000 0.00100 0.00100 -0.00011 D8 -2.89196 0.00004 0.00000 0.00127 0.00127 -2.89069 D9 2.89024 -0.00003 0.00000 -0.00016 -0.00016 2.89008 D10 -0.00061 0.00001 0.00000 0.00011 0.00011 -0.00050 D11 2.78863 0.00002 0.00000 0.00301 0.00301 2.79164 D12 -1.50266 0.00003 0.00000 0.00318 0.00318 -1.49948 D13 0.58752 0.00007 0.00000 0.00324 0.00324 0.59076 D14 -0.78571 -0.00004 0.00000 0.00056 0.00056 -0.78515 D15 1.20619 -0.00003 0.00000 0.00073 0.00073 1.20692 D16 -2.98682 0.00000 0.00000 0.00079 0.00079 -2.98603 D17 1.02943 0.00002 0.00000 0.00168 0.00169 1.03111 D18 3.02132 0.00003 0.00000 0.00185 0.00185 3.02317 D19 -1.17169 0.00006 0.00000 0.00191 0.00192 -1.16977 D20 -1.00860 0.00000 0.00000 -0.00740 -0.00741 -1.01601 D21 1.23779 -0.00001 0.00000 -0.00690 -0.00690 1.23090 D22 -2.95343 -0.00003 0.00000 -0.00658 -0.00658 -2.96001 D23 1.09957 -0.00004 0.00000 -0.00809 -0.00810 1.09147 D24 -2.93722 -0.00005 0.00000 -0.00759 -0.00759 -2.94481 D25 -0.84526 -0.00006 0.00000 -0.00727 -0.00727 -0.85253 D26 -3.11932 0.00000 0.00000 -0.00761 -0.00762 -3.12694 D27 -0.87292 -0.00001 0.00000 -0.00711 -0.00711 -0.88003 D28 1.21904 -0.00003 0.00000 -0.00679 -0.00679 1.21225 D29 0.62169 0.00006 0.00000 -0.00110 -0.00110 0.62059 D30 -2.77205 0.00004 0.00000 -0.00131 -0.00131 -2.77336 D31 -2.96966 0.00000 0.00000 0.00068 0.00068 -2.96897 D32 -0.08021 -0.00003 0.00000 0.00048 0.00048 -0.07973 D33 -1.18329 0.00002 0.00000 0.00222 0.00222 -1.18106 D34 1.70616 -0.00001 0.00000 0.00201 0.00202 1.70818 D35 -0.58793 -0.00005 0.00000 0.00260 0.00260 -0.58533 D36 -2.78911 -0.00002 0.00000 0.00325 0.00325 -2.78586 D37 1.50215 -0.00002 0.00000 0.00322 0.00322 1.50537 D38 2.98804 0.00001 0.00000 0.00093 0.00093 2.98897 D39 0.78686 0.00003 0.00000 0.00158 0.00158 0.78845 D40 -1.20506 0.00004 0.00000 0.00155 0.00155 -1.20352 D41 1.17226 -0.00004 0.00000 0.00118 0.00117 1.17343 D42 -1.02892 -0.00002 0.00000 0.00183 0.00182 -1.02709 D43 -3.02084 -0.00001 0.00000 0.00179 0.00179 -3.01906 D44 1.02213 -0.00003 0.00000 -0.00773 -0.00773 1.01440 D45 -1.22498 -0.00003 0.00000 -0.00733 -0.00733 -1.23232 D46 2.96596 -0.00001 0.00000 -0.00712 -0.00712 2.95884 D47 -1.08597 0.00001 0.00000 -0.00751 -0.00750 -1.09347 D48 2.95010 0.00001 0.00000 -0.00711 -0.00711 2.94299 D49 0.85786 0.00003 0.00000 -0.00689 -0.00689 0.85097 D50 3.13218 0.00000 0.00000 -0.00736 -0.00735 3.12483 D51 0.88507 0.00000 0.00000 -0.00696 -0.00696 0.87811 D52 -1.20717 0.00001 0.00000 -0.00674 -0.00675 -1.21392 D53 0.00005 -0.00002 0.00000 -0.00347 -0.00347 -0.00342 D54 2.19308 -0.00002 0.00000 -0.00405 -0.00405 2.18903 D55 -2.06195 -0.00003 0.00000 -0.00426 -0.00426 -2.06620 D56 -2.19232 0.00000 0.00000 -0.00388 -0.00388 -2.19620 D57 0.00071 0.00000 0.00000 -0.00446 -0.00446 -0.00375 D58 2.02886 -0.00001 0.00000 -0.00466 -0.00466 2.02420 D59 2.06245 0.00001 0.00000 -0.00382 -0.00382 2.05863 D60 -2.02771 0.00001 0.00000 -0.00440 -0.00440 -2.03210 D61 0.00045 0.00000 0.00000 -0.00460 -0.00460 -0.00416 D62 -0.12304 -0.00001 0.00000 0.00011 0.00012 -0.12292 D63 3.03796 -0.00002 0.00000 -0.00024 -0.00024 3.03772 D64 0.12093 0.00003 0.00000 0.00264 0.00263 0.12356 D65 -3.03959 0.00001 0.00000 0.00272 0.00272 -3.03687 D66 -0.00737 0.00002 0.00000 0.00806 0.00806 0.00070 D67 -1.82606 -0.00001 0.00000 0.00409 0.00410 -1.82196 D68 1.84170 0.00002 0.00000 0.00534 0.00534 1.84704 D69 1.81649 0.00005 0.00000 0.00432 0.00432 1.82080 D70 -0.00221 0.00001 0.00000 0.00035 0.00035 -0.00185 D71 -2.61764 0.00004 0.00000 0.00160 0.00160 -2.61604 D72 -1.85252 0.00004 0.00000 0.00718 0.00718 -1.84534 D73 2.61198 0.00000 0.00000 0.00321 0.00321 2.61519 D74 -0.00345 0.00003 0.00000 0.00446 0.00446 0.00101 D75 -1.86270 -0.00003 0.00000 -0.00226 -0.00225 -1.86494 D76 1.25716 -0.00002 0.00000 -0.00186 -0.00185 1.25531 D77 0.07713 -0.00001 0.00000 -0.00295 -0.00295 0.07417 D78 -3.08621 -0.00001 0.00000 -0.00256 -0.00256 -3.08877 D79 2.73562 -0.00002 0.00000 -0.00011 -0.00011 2.73552 D80 -0.42771 -0.00001 0.00000 0.00029 0.00029 -0.42742 D81 1.86884 -0.00002 0.00000 -0.00411 -0.00412 1.86472 D82 -1.25155 0.00001 0.00000 -0.00421 -0.00422 -1.25576 D83 -0.07134 -0.00004 0.00000 -0.00452 -0.00452 -0.07586 D84 3.09146 -0.00002 0.00000 -0.00462 -0.00462 3.08684 D85 -2.73132 -0.00001 0.00000 -0.00305 -0.00305 -2.73437 D86 0.43148 0.00002 0.00000 -0.00315 -0.00315 0.42833 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.023409 0.001800 NO RMS Displacement 0.004960 0.001200 NO Predicted change in Energy=-2.368384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.452502 -0.758824 -0.547397 2 6 0 1.472037 -1.422739 0.183510 3 6 0 1.536898 1.309803 0.263183 4 6 0 2.485702 0.643575 -0.506352 5 1 0 3.018134 -1.288543 -1.310661 6 1 0 3.077252 1.189434 -1.237952 7 6 0 1.039131 -0.862957 1.522619 8 1 0 0.058707 -1.253814 1.808683 9 1 0 1.740980 -1.261169 2.267107 10 6 0 1.073506 0.694538 1.567207 11 1 0 0.109790 1.111261 1.872747 12 1 0 1.788109 1.018352 2.335274 13 1 0 1.441738 2.390109 0.182877 14 1 0 1.326090 -2.491033 0.041916 15 8 0 -1.952134 0.018873 0.346663 16 6 0 -0.235088 0.719740 -1.064952 17 6 0 -0.266151 -0.676832 -1.105086 18 1 0 0.110762 1.375994 -1.850062 19 1 0 0.049883 -1.301017 -1.927982 20 6 0 -1.345173 1.159804 -0.191874 21 8 0 -1.724821 2.265211 0.089514 22 6 0 -1.397190 -1.115402 -0.257967 23 8 0 -1.827810 -2.216686 -0.041376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391517 0.000000 3 C 2.403037 2.734472 0.000000 4 C 1.403393 2.402724 1.391500 0.000000 5 H 1.087710 2.154292 3.379711 2.159509 0.000000 6 H 2.159372 3.379455 2.154201 1.087718 2.479748 7 C 2.508671 1.514588 2.560242 2.911860 3.482105 8 H 3.395053 2.160376 3.338526 3.853541 4.299968 9 H 2.946192 2.107085 3.266077 3.445974 3.798986 10 C 2.912979 2.560528 1.514517 2.509291 3.999540 11 H 3.852612 3.336224 2.160267 3.394672 4.934735 12 H 3.451024 3.269390 2.107513 2.949903 4.486375 13 H 3.386846 3.812968 1.087458 2.148319 4.271786 14 H 2.148638 1.087476 3.813103 3.386897 2.477592 15 O 4.561247 3.718845 3.721131 4.562047 5.399965 16 C 3.110813 3.010507 2.291736 2.778585 3.831061 17 C 2.776476 2.288702 3.011622 3.110411 3.347086 18 H 3.426096 3.717713 2.550303 2.825302 3.980392 19 H 2.823573 2.548674 3.718709 3.425738 3.031791 20 C 4.269645 3.840196 2.921628 3.878271 5.126844 21 O 5.196198 4.881568 3.403201 4.551182 6.089768 22 C 3.876989 2.919216 3.842147 4.269958 4.542382 23 O 4.549999 3.401457 4.883660 5.196506 5.094674 6 7 8 9 10 6 H 0.000000 7 C 3.998374 0.000000 8 H 4.935895 1.093542 0.000000 9 H 4.480682 1.097919 1.743631 0.000000 10 C 3.482648 1.558512 2.210024 2.181782 0.000000 11 H 4.299812 2.209932 2.366494 2.905980 1.093508 12 H 3.802512 2.181902 2.903596 2.281027 1.097925 13 H 2.476949 3.541107 4.223055 4.214901 2.219668 14 H 4.272057 2.219338 2.501687 2.576077 3.540929 15 O 5.401475 3.332891 2.792976 4.354962 3.331778 16 C 3.349946 3.289999 3.498430 4.351030 2.939612 17 C 3.831312 2.939939 2.988058 3.967582 3.288843 18 H 3.034723 4.153282 4.506108 5.153961 3.615105 19 H 3.980383 3.616235 3.736973 4.523291 4.152877 20 C 4.544557 3.565944 3.434917 4.629474 3.026689 21 O 5.096995 4.413463 4.303492 5.402688 3.532877 22 C 5.127696 3.028181 2.531765 4.030553 3.565317 23 O 6.090408 3.535253 2.812256 4.356416 4.413660 11 12 13 14 15 11 H 0.000000 12 H 1.743364 0.000000 13 H 2.503038 2.575753 0.000000 14 H 4.219935 4.217670 4.884546 0.000000 15 O 2.788149 4.352350 4.143422 4.139958 0.000000 16 C 2.983674 3.967875 2.675622 3.737847 2.330690 17 C 3.493723 4.350829 3.739233 2.672484 2.331120 18 H 3.732210 4.523100 2.633014 4.473310 3.304984 19 H 4.502024 5.155216 4.474080 2.631604 3.305176 20 C 2.526249 4.027896 3.069358 4.529780 1.400052 21 O 2.806656 4.351870 3.170396 5.650856 2.272406 22 C 3.430592 4.628600 4.532379 3.065704 1.400043 23 O 4.300394 5.402666 5.653564 3.166904 2.272390 16 17 18 19 20 16 C 0.000000 17 C 1.397494 0.000000 18 H 1.080129 2.216112 0.000000 19 H 2.215736 1.080112 2.678837 0.000000 20 C 1.479259 2.317644 2.217222 3.319019 0.000000 21 O 2.437330 3.494339 2.814610 4.465182 1.202180 22 C 2.317208 1.479595 3.318997 2.217526 2.276760 23 O 3.493861 2.437500 4.465060 2.814865 3.414128 21 22 23 21 O 0.000000 22 C 3.414181 0.000000 23 O 4.484990 1.202153 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332571 -0.703042 -0.700964 2 6 0 1.409017 -1.367267 0.100393 3 6 0 1.411794 1.367203 0.099563 4 6 0 2.333916 0.700350 -0.701229 5 1 0 2.869211 -1.241990 -1.478566 6 1 0 2.872052 1.237757 -1.478877 7 6 0 1.034969 -0.778344 1.444727 8 1 0 0.081025 -1.182772 1.794389 9 1 0 1.785108 -1.138481 2.160980 10 6 0 1.033917 0.780167 1.443572 11 1 0 0.078120 1.183715 1.789060 12 1 0 1.780550 1.142541 2.162367 13 1 0 1.286313 2.442245 -0.005813 14 1 0 1.281638 -2.442298 -0.002987 15 8 0 -2.035449 0.000452 0.408303 16 6 0 -0.413919 0.698314 -1.113455 17 6 0 -0.413224 -0.699180 -1.112559 18 1 0 -0.126598 1.338893 -1.934299 19 1 0 -0.126653 -1.339944 -1.933497 20 6 0 -1.486019 1.138542 -0.194211 21 8 0 -1.876744 2.242842 0.076147 22 6 0 -1.486333 -1.138217 -0.193383 23 8 0 -1.877920 -2.242148 0.077113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960723 0.8576880 0.6606659 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2040874525 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002400 -0.000179 0.002150 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310226 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0092 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 -0.000059443 -0.000044491 0.000020191 2 6 -0.000017705 -0.000011631 0.000008604 3 6 0.000001440 -0.000065108 -0.000059839 4 6 -0.000035794 0.000083358 0.000041192 5 1 0.000008302 0.000021928 0.000002328 6 1 -0.000010454 -0.000007094 0.000003057 7 6 0.000020964 0.000055572 -0.000012127 8 1 0.000005104 0.000017322 -0.000006842 9 1 -0.000013768 -0.000015044 0.000008284 10 6 0.000031656 -0.000053536 -0.000000676 11 1 0.000022424 0.000027031 0.000008294 12 1 0.000014452 -0.000004713 -0.000006233 13 1 0.000006390 0.000001485 0.000031307 14 1 0.000040681 0.000006469 -0.000018805 15 8 -0.000035753 -0.000046118 -0.000004184 16 6 0.000114728 0.000404749 -0.000039534 17 6 -0.000090888 -0.000288201 0.000029370 18 1 -0.000003914 -0.000014695 -0.000004046 19 1 -0.000017545 -0.000033459 0.000003685 20 6 -0.000005081 0.000142479 -0.000023579 21 8 0.000012296 -0.000029916 0.000009914 22 6 -0.000020009 -0.000172125 -0.000015250 23 8 0.000031917 0.000025740 0.000024888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404749 RMS 0.000073068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335813 RMS 0.000035737 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 23 24 25 30 32 33 34 35 36 37 38 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02972 0.00160 0.00248 0.00428 0.00929 Eigenvalues --- 0.01208 0.01377 0.01473 0.01591 0.02328 Eigenvalues --- 0.02498 0.02672 0.02699 0.03160 0.03524 Eigenvalues --- 0.03748 0.03806 0.03972 0.04089 0.04375 Eigenvalues --- 0.04508 0.04862 0.04942 0.05083 0.06245 Eigenvalues --- 0.06530 0.06901 0.07117 0.07909 0.09053 Eigenvalues --- 0.10178 0.10664 0.11019 0.11592 0.12077 Eigenvalues --- 0.13993 0.14663 0.17898 0.18177 0.20060 Eigenvalues --- 0.20804 0.22373 0.24178 0.25030 0.25462 Eigenvalues --- 0.26271 0.27483 0.28314 0.28442 0.28981 Eigenvalues --- 0.29024 0.29327 0.29437 0.29500 0.29582 Eigenvalues --- 0.29701 0.29859 0.29905 0.34283 0.36793 Eigenvalues --- 0.39593 0.75137 0.76110 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D29 1 0.60133 0.53908 -0.15803 0.14997 -0.14027 D73 D37 D12 D35 D79 1 0.13626 0.12911 -0.12455 0.12355 0.12251 RFO step: Lambda0=7.199450817D-09 Lambda=-1.42641467D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101759 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62959 -0.00003 0.00000 -0.00004 -0.00004 2.62954 R2 2.65203 0.00004 0.00000 -0.00008 -0.00008 2.65195 R3 2.05547 -0.00001 0.00000 -0.00001 -0.00001 2.05546 R4 2.86216 0.00000 0.00000 -0.00016 -0.00016 2.86200 R5 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R6 4.32502 0.00000 0.00000 0.00211 0.00211 4.32713 R7 2.62955 -0.00009 0.00000 -0.00008 -0.00008 2.62947 R8 2.86202 -0.00001 0.00000 -0.00003 -0.00003 2.86199 R9 2.05500 0.00000 0.00000 0.00001 0.00001 2.05501 R10 4.33075 0.00001 0.00000 -0.00199 -0.00199 4.32877 R11 2.05549 -0.00001 0.00000 -0.00005 -0.00005 2.05544 R12 2.06649 -0.00001 0.00000 -0.00005 -0.00005 2.06645 R13 2.07477 0.00000 0.00000 0.00002 0.00002 2.07478 R14 2.94516 -0.00002 0.00000 -0.00024 -0.00024 2.94492 R15 2.06643 -0.00001 0.00000 0.00003 0.00003 2.06646 R16 2.07478 0.00000 0.00000 0.00002 0.00002 2.07479 R17 2.64571 0.00013 0.00000 0.00037 0.00037 2.64608 R18 2.64570 0.00006 0.00000 0.00020 0.00020 2.64589 R19 2.64088 0.00034 0.00000 0.00100 0.00100 2.64189 R20 2.04115 -0.00001 0.00000 -0.00003 -0.00003 2.04111 R21 2.79540 0.00001 0.00000 0.00023 0.00023 2.79562 R22 2.04112 0.00001 0.00000 0.00003 0.00003 2.04115 R23 2.79603 0.00000 0.00000 -0.00027 -0.00027 2.79576 R24 2.27179 -0.00003 0.00000 -0.00009 -0.00009 2.27171 R25 2.27174 -0.00003 0.00000 -0.00002 -0.00002 2.27172 A1 2.06927 0.00002 0.00000 0.00022 0.00022 2.06949 A2 2.09744 0.00001 0.00000 0.00004 0.00004 2.09747 A3 2.08849 -0.00003 0.00000 -0.00017 -0.00017 2.08832 A4 2.08226 -0.00004 0.00000 0.00048 0.00048 2.08275 A5 2.08848 0.00000 0.00000 -0.00037 -0.00037 2.08811 A6 1.65479 0.00000 0.00000 -0.00021 -0.00021 1.65458 A7 2.02621 0.00003 0.00000 0.00029 0.00029 2.02650 A8 1.73176 0.00004 0.00000 -0.00099 -0.00099 1.73076 A9 1.71623 -0.00003 0.00000 0.00026 0.00026 1.71650 A10 2.08321 -0.00002 0.00000 -0.00031 -0.00031 2.08290 A11 2.08801 0.00001 0.00000 0.00023 0.00023 2.08825 A12 1.65434 -0.00001 0.00000 -0.00001 -0.00001 1.65433 A13 2.02682 -0.00001 0.00000 -0.00039 -0.00039 2.02643 A14 1.72927 0.00004 0.00000 0.00112 0.00112 1.73039 A15 1.71664 -0.00001 0.00000 -0.00001 -0.00001 1.71662 A16 2.06973 0.00001 0.00000 -0.00022 -0.00022 2.06951 A17 2.08826 0.00000 0.00000 0.00001 0.00001 2.08827 A18 2.09730 0.00000 0.00000 0.00020 0.00020 2.09750 A19 1.93418 0.00000 0.00000 -0.00008 -0.00008 1.93411 A20 1.85747 0.00000 0.00000 0.00027 0.00027 1.85774 A21 1.96963 0.00001 0.00000 -0.00011 -0.00011 1.96952 A22 1.84015 0.00000 0.00000 -0.00029 -0.00029 1.83986 A23 1.94925 0.00000 0.00000 0.00000 0.00000 1.94925 A24 1.90600 -0.00001 0.00000 0.00021 0.00021 1.90621 A25 1.96936 0.00002 0.00000 0.00018 0.00018 1.96953 A26 1.93415 -0.00002 0.00000 -0.00013 -0.00013 1.93402 A27 1.85811 -0.00001 0.00000 -0.00032 -0.00032 1.85779 A28 1.94915 0.00001 0.00000 0.00019 0.00019 1.94935 A29 1.90616 -0.00001 0.00000 0.00001 0.00001 1.90617 A30 1.83978 0.00000 0.00000 0.00004 0.00004 1.83982 A31 1.89892 0.00010 0.00000 0.00028 0.00028 1.89920 A32 1.86621 -0.00003 0.00000 0.00043 0.00043 1.86664 A33 1.58803 0.00001 0.00000 0.00045 0.00045 1.58848 A34 1.73310 0.00004 0.00000 0.00016 0.00016 1.73326 A35 2.20609 0.00002 0.00000 -0.00022 -0.00022 2.20587 A36 1.87293 -0.00004 0.00000 -0.00042 -0.00042 1.87251 A37 2.08122 0.00002 0.00000 0.00010 0.00010 2.08131 A38 1.86779 -0.00004 0.00000 -0.00072 -0.00072 1.86707 A39 1.58919 0.00001 0.00000 -0.00047 -0.00047 1.58872 A40 1.73311 0.00001 0.00000 0.00015 0.00015 1.73325 A41 2.20543 0.00001 0.00000 0.00027 0.00027 2.20570 A42 1.87210 0.00003 0.00000 0.00038 0.00038 1.87248 A43 2.08124 -0.00003 0.00000 -0.00009 -0.00009 2.08115 A44 1.88592 -0.00003 0.00000 0.00002 0.00002 1.88594 A45 2.12043 0.00001 0.00000 -0.00005 -0.00005 2.12038 A46 2.27664 0.00002 0.00000 0.00003 0.00003 2.27667 A47 1.88611 -0.00005 0.00000 -0.00017 -0.00017 1.88594 A48 2.12046 0.00002 0.00000 -0.00001 -0.00001 2.12045 A49 2.27643 0.00003 0.00000 0.00017 0.00017 2.27660 D1 -0.62209 0.00001 0.00000 0.00079 0.00079 -0.62130 D2 2.97033 0.00001 0.00000 -0.00028 -0.00028 2.97005 D3 1.18252 0.00004 0.00000 -0.00039 -0.00039 1.18213 D4 2.77224 -0.00001 0.00000 0.00045 0.00045 2.77269 D5 0.08147 0.00000 0.00000 -0.00062 -0.00062 0.08085 D6 -1.70634 0.00003 0.00000 -0.00072 -0.00073 -1.70706 D7 -0.00011 0.00000 0.00000 0.00019 0.00019 0.00008 D8 -2.89069 -0.00001 0.00000 0.00021 0.00021 -2.89047 D9 2.89008 0.00002 0.00000 0.00056 0.00056 2.89063 D10 -0.00050 0.00001 0.00000 0.00058 0.00058 0.00008 D11 2.79164 -0.00001 0.00000 -0.00268 -0.00268 2.78896 D12 -1.49948 -0.00001 0.00000 -0.00291 -0.00291 -1.50239 D13 0.59076 -0.00002 0.00000 -0.00254 -0.00254 0.58822 D14 -0.78515 -0.00002 0.00000 -0.00181 -0.00181 -0.78696 D15 1.20692 -0.00002 0.00000 -0.00205 -0.00205 1.20487 D16 -2.98603 -0.00003 0.00000 -0.00168 -0.00168 -2.98770 D17 1.03111 -0.00001 0.00000 -0.00197 -0.00197 1.02914 D18 3.02317 -0.00002 0.00000 -0.00220 -0.00220 3.02097 D19 -1.16977 -0.00002 0.00000 -0.00183 -0.00183 -1.17160 D20 -1.01601 0.00002 0.00000 0.00075 0.00075 -1.01526 D21 1.23090 0.00002 0.00000 0.00066 0.00066 1.23156 D22 -2.96001 0.00000 0.00000 0.00049 0.00049 -2.95952 D23 1.09147 -0.00001 0.00000 0.00101 0.00101 1.09248 D24 -2.94481 -0.00001 0.00000 0.00092 0.00091 -2.94389 D25 -0.85253 -0.00004 0.00000 0.00075 0.00075 -0.85178 D26 -3.12694 0.00002 0.00000 0.00113 0.00113 -3.12581 D27 -0.88003 0.00002 0.00000 0.00104 0.00104 -0.87900 D28 1.21225 0.00000 0.00000 0.00087 0.00087 1.21311 D29 0.62059 0.00000 0.00000 0.00037 0.00037 0.62096 D30 -2.77336 0.00002 0.00000 0.00032 0.00032 -2.77304 D31 -2.96897 -0.00003 0.00000 -0.00089 -0.00089 -2.96986 D32 -0.07973 -0.00001 0.00000 -0.00094 -0.00094 -0.08067 D33 -1.18106 -0.00004 0.00000 -0.00086 -0.00086 -1.18192 D34 1.70818 -0.00002 0.00000 -0.00091 -0.00091 1.70727 D35 -0.58533 -0.00001 0.00000 -0.00217 -0.00217 -0.58750 D36 -2.78586 -0.00003 0.00000 -0.00246 -0.00246 -2.78831 D37 1.50537 -0.00001 0.00000 -0.00226 -0.00226 1.50310 D38 2.98897 0.00001 0.00000 -0.00111 -0.00111 2.98786 D39 0.78845 0.00000 0.00000 -0.00140 -0.00140 0.78705 D40 -1.20352 0.00001 0.00000 -0.00120 -0.00120 -1.20472 D41 1.17343 0.00000 0.00000 -0.00159 -0.00159 1.17184 D42 -1.02709 -0.00002 0.00000 -0.00188 -0.00188 -1.02897 D43 -3.01906 0.00000 0.00000 -0.00168 -0.00168 -3.02074 D44 1.01440 0.00002 0.00000 0.00092 0.00092 1.01533 D45 -1.23232 0.00000 0.00000 0.00086 0.00086 -1.23146 D46 2.95884 -0.00003 0.00000 0.00066 0.00066 2.95950 D47 -1.09347 0.00003 0.00000 0.00103 0.00103 -1.09244 D48 2.94299 0.00001 0.00000 0.00097 0.00097 2.94396 D49 0.85097 -0.00001 0.00000 0.00077 0.00077 0.85173 D50 3.12483 0.00003 0.00000 0.00116 0.00116 3.12598 D51 0.87811 0.00001 0.00000 0.00110 0.00110 0.87920 D52 -1.21392 -0.00001 0.00000 0.00089 0.00089 -1.21303 D53 -0.00342 0.00001 0.00000 0.00298 0.00298 -0.00044 D54 2.18903 0.00001 0.00000 0.00310 0.00310 2.19213 D55 -2.06620 0.00001 0.00000 0.00326 0.00326 -2.06294 D56 -2.19620 0.00000 0.00000 0.00317 0.00317 -2.19304 D57 -0.00375 0.00000 0.00000 0.00328 0.00328 -0.00047 D58 2.02420 0.00000 0.00000 0.00345 0.00345 2.02765 D59 2.05863 0.00000 0.00000 0.00339 0.00339 2.06202 D60 -2.03210 0.00000 0.00000 0.00350 0.00350 -2.02860 D61 -0.00416 0.00001 0.00000 0.00367 0.00367 -0.00049 D62 -0.12292 0.00001 0.00000 0.00040 0.00040 -0.12253 D63 3.03772 0.00002 0.00000 0.00054 0.00054 3.03826 D64 0.12356 -0.00002 0.00000 -0.00097 -0.00097 0.12259 D65 -3.03687 -0.00003 0.00000 -0.00150 -0.00150 -3.03837 D66 0.00070 -0.00001 0.00000 -0.00073 -0.00073 -0.00004 D67 -1.82196 0.00001 0.00000 0.00036 0.00036 -1.82161 D68 1.84704 0.00000 0.00000 -0.00071 -0.00071 1.84633 D69 1.82080 -0.00001 0.00000 0.00012 0.00012 1.82092 D70 -0.00185 0.00001 0.00000 0.00121 0.00121 -0.00065 D71 -2.61604 -0.00001 0.00000 0.00014 0.00014 -2.61589 D72 -1.84534 -0.00002 0.00000 -0.00092 -0.00092 -1.84626 D73 2.61519 0.00000 0.00000 0.00017 0.00017 2.61536 D74 0.00101 -0.00002 0.00000 -0.00089 -0.00089 0.00011 D75 -1.86494 0.00003 0.00000 -0.00009 -0.00009 -1.86503 D76 1.25531 0.00002 0.00000 -0.00025 -0.00025 1.25505 D77 0.07417 0.00000 0.00000 0.00032 0.00032 0.07449 D78 -3.08877 -0.00001 0.00000 0.00015 0.00015 -3.08861 D79 2.73552 -0.00001 0.00000 -0.00072 -0.00072 2.73479 D80 -0.42742 -0.00002 0.00000 -0.00089 -0.00089 -0.42831 D81 1.86472 -0.00001 0.00000 0.00057 0.00057 1.86529 D82 -1.25576 0.00000 0.00000 0.00117 0.00117 -1.25460 D83 -0.07586 0.00003 0.00000 0.00118 0.00118 -0.07468 D84 3.08684 0.00003 0.00000 0.00177 0.00177 3.08861 D85 -2.73437 0.00000 0.00000 0.00009 0.00009 -2.73428 D86 0.42833 0.00001 0.00000 0.00068 0.00068 0.42901 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004679 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-7.095831D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.452773 -0.758344 -0.547263 2 6 0 1.472869 -1.422836 0.183829 3 6 0 1.536150 1.309681 0.263024 4 6 0 2.485199 0.644046 -0.506643 5 1 0 3.018956 -1.287825 -1.310272 6 1 0 3.076199 1.190016 -1.238564 7 6 0 1.038488 -0.863163 1.522412 8 1 0 0.057250 -1.253176 1.806736 9 1 0 1.738504 -1.262420 2.268078 10 6 0 1.074226 0.694162 1.567428 11 1 0 0.111415 1.111787 1.874635 12 1 0 1.790462 1.017156 2.334332 13 1 0 1.440552 2.390000 0.183353 14 1 0 1.327805 -2.491199 0.041961 15 8 0 -1.952669 0.019218 0.345963 16 6 0 -0.234681 0.719987 -1.065003 17 6 0 -0.266604 -0.677099 -1.105117 18 1 0 0.111230 1.375827 -1.850406 19 1 0 0.049573 -1.301761 -1.927617 20 6 0 -1.345231 1.160218 -0.192396 21 8 0 -1.724819 2.265617 0.088916 22 6 0 -1.397393 -1.115477 -0.257812 23 8 0 -1.827398 -2.216736 -0.039938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391494 0.000000 3 C 2.402809 2.734397 0.000000 4 C 1.403352 2.402824 1.391457 0.000000 5 H 1.087703 2.154287 3.379499 2.159361 0.000000 6 H 2.159320 3.379476 2.154260 1.087691 2.479538 7 C 2.508932 1.514505 2.560269 2.912338 3.482340 8 H 3.394805 2.160230 3.337428 3.853065 4.299843 9 H 2.947951 2.107223 3.267552 3.448368 3.800631 10 C 2.912401 2.560262 1.514500 2.509009 3.998926 11 H 3.852912 3.337169 2.160167 3.394719 4.935136 12 H 3.448861 3.267887 2.107264 2.948391 4.483890 13 H 3.386807 3.812973 1.087463 2.148427 4.271847 14 H 2.148377 1.087460 3.813000 3.386781 2.477223 15 O 4.561839 3.720231 3.720757 4.562019 5.400791 16 C 3.110614 3.011145 2.290684 2.777639 3.831138 17 C 2.777196 2.289819 3.011482 3.110629 3.348131 18 H 3.425739 3.718156 2.549776 2.824346 3.980158 19 H 2.824190 2.549241 3.718662 3.426018 3.032910 20 C 4.269853 3.841276 2.920976 3.877805 5.127250 21 O 5.196281 4.882509 3.402652 4.550652 6.089998 22 C 3.877513 2.920261 3.841658 4.269937 4.543294 23 O 4.550181 3.401781 4.882710 5.196189 5.095466 6 7 8 9 10 6 H 0.000000 7 C 3.998849 0.000000 8 H 4.935290 1.093517 0.000000 9 H 4.483348 1.097928 1.743427 0.000000 10 C 3.482436 1.558385 2.209894 2.181831 0.000000 11 H 4.299776 2.209967 2.366557 2.905009 1.093523 12 H 3.801129 2.181806 2.904614 2.281130 1.097934 13 H 2.477327 3.540876 4.221567 4.216044 2.219398 14 H 4.271763 2.219446 2.502288 2.575688 3.540886 15 O 5.401019 3.333114 2.791526 4.354524 3.333110 16 C 3.348578 3.289686 3.496495 4.351186 2.939999 17 C 3.831221 2.939693 2.985906 3.967556 3.289480 18 H 3.033136 4.153165 4.504360 5.154636 3.615746 19 H 3.980478 3.615663 3.734677 4.523039 4.153187 20 C 4.543610 3.566055 3.433358 4.629527 3.027864 21 O 5.095968 4.413619 4.302159 5.402813 3.534137 22 C 5.127397 3.027603 2.529290 4.029338 3.565838 23 O 6.089985 3.533610 2.809013 4.353540 4.413205 11 12 13 14 15 11 H 0.000000 12 H 1.743408 0.000000 13 H 2.502173 2.575626 0.000000 14 H 4.221352 4.216345 4.884548 0.000000 15 O 2.791235 4.354368 4.142584 4.141995 0.000000 16 C 2.985760 3.967995 2.674648 3.738775 2.330963 17 C 3.495988 4.351072 3.739203 2.673741 2.330945 18 H 3.734387 4.523327 2.632835 4.473812 3.305164 19 H 4.504016 5.154830 4.474385 2.632085 3.305016 20 C 2.529186 4.029564 3.068247 4.531323 1.400248 21 O 2.809247 4.354049 3.169222 5.652257 2.272508 22 C 3.432862 4.629228 4.531770 3.067439 1.400146 23 O 4.301588 5.402233 5.652555 3.168177 2.272467 16 17 18 19 20 16 C 0.000000 17 C 1.398025 0.000000 18 H 1.080111 2.216465 0.000000 19 H 2.216386 1.080129 2.679411 0.000000 20 C 1.479381 2.317807 2.217377 3.319309 0.000000 21 O 2.437419 3.494521 2.814919 4.465541 1.202135 22 C 2.317840 1.479454 3.319472 2.217354 2.277233 23 O 3.494545 2.437451 4.465712 2.814877 3.414608 21 22 23 21 O 0.000000 22 C 3.414560 0.000000 23 O 4.485377 1.202142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333033 -0.701598 -0.701329 2 6 0 1.410242 -1.367124 0.099788 3 6 0 1.410733 1.367273 0.100309 4 6 0 2.333232 0.701754 -0.701084 5 1 0 2.870353 -1.239659 -1.479066 6 1 0 2.870652 1.239879 -1.478693 7 6 0 1.034571 -0.779307 1.444061 8 1 0 0.079808 -1.183420 1.791766 9 1 0 1.783071 -1.140764 2.161378 10 6 0 1.034518 0.779077 1.444257 11 1 0 0.079596 1.183137 1.791607 12 1 0 1.782658 1.140366 2.162042 13 1 0 1.284579 2.442372 -0.003724 14 1 0 1.284000 -2.442175 -0.004592 15 8 0 -2.035991 -0.000081 0.407671 16 6 0 -0.413682 0.699097 -1.113069 17 6 0 -0.413483 -0.698928 -1.112983 18 1 0 -0.126481 1.339850 -1.933795 19 1 0 -0.126589 -1.339561 -1.933932 20 6 0 -1.486371 1.138616 -0.193978 21 8 0 -1.877312 2.242636 0.077010 22 6 0 -1.486213 -1.138617 -0.193902 23 8 0 -1.876837 -2.242741 0.077144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959387 0.8576694 0.6606170 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1777514851 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000251 -0.000007 -0.000135 Ang= -0.03 deg. 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(RB3LYP) = -612.679310909 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0092 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 -0.000010479 -0.000041113 0.000022197 2 6 -0.000039153 -0.000000778 -0.000055818 3 6 -0.000053767 0.000003085 -0.000040494 4 6 -0.000009735 0.000035161 0.000020423 5 1 -0.000003477 0.000002324 -0.000000317 6 1 0.000002865 0.000007157 -0.000000703 7 6 0.000017240 0.000008955 0.000019770 8 1 0.000000758 -0.000002054 -0.000000844 9 1 0.000005613 0.000004425 0.000001674 10 6 0.000029608 -0.000003919 0.000016475 11 1 0.000002130 -0.000006142 0.000002260 12 1 0.000005775 -0.000001487 -0.000001247 13 1 0.000015799 -0.000000058 -0.000003776 14 1 0.000010827 -0.000003776 0.000007447 15 8 -0.000001603 0.000012215 -0.000007471 16 6 0.000023513 -0.000052292 0.000021280 17 6 0.000021698 0.000036140 -0.000010988 18 1 -0.000009905 -0.000001673 -0.000010688 19 1 -0.000005954 0.000004085 -0.000002327 20 6 -0.000004415 -0.000021352 -0.000000766 21 8 -0.000001646 0.000005695 0.000011614 22 6 0.000006687 0.000015016 0.000011125 23 8 -0.000002378 0.000000386 0.000001174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055818 RMS 0.000018257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036448 RMS 0.000007501 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 23 24 25 30 32 33 34 35 36 37 38 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03035 0.00099 0.00261 0.00470 0.00969 Eigenvalues --- 0.01234 0.01371 0.01497 0.01562 0.02321 Eigenvalues --- 0.02515 0.02666 0.02714 0.03141 0.03531 Eigenvalues --- 0.03753 0.03823 0.03936 0.04090 0.04371 Eigenvalues --- 0.04513 0.04877 0.04907 0.05058 0.06240 Eigenvalues --- 0.06525 0.06903 0.07108 0.07900 0.09056 Eigenvalues --- 0.10178 0.10673 0.11044 0.11612 0.12106 Eigenvalues --- 0.13932 0.14639 0.17907 0.18186 0.20089 Eigenvalues --- 0.20803 0.22467 0.24178 0.25036 0.25518 Eigenvalues --- 0.26391 0.27500 0.28378 0.28444 0.28985 Eigenvalues --- 0.29025 0.29329 0.29454 0.29504 0.29586 Eigenvalues --- 0.29713 0.29866 0.29907 0.34545 0.36883 Eigenvalues --- 0.39876 0.75137 0.76113 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D80 D29 1 0.59087 0.54835 -0.15796 0.14627 -0.13861 D73 D37 D35 D30 D79 1 0.13855 0.13710 0.13006 -0.12074 0.12063 RFO step: Lambda0=1.410823395D-08 Lambda=-9.25260821D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042215 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62954 -0.00003 0.00000 -0.00022 -0.00022 2.62932 R2 2.65195 0.00003 0.00000 0.00027 0.00027 2.65222 R3 2.05546 0.00000 0.00000 -0.00002 -0.00002 2.05544 R4 2.86200 0.00002 0.00000 0.00006 0.00006 2.86206 R5 2.05500 0.00000 0.00000 0.00000 0.00000 2.05501 R6 4.32713 -0.00001 0.00000 0.00207 0.00207 4.32920 R7 2.62947 -0.00003 0.00000 -0.00011 -0.00011 2.62937 R8 2.86199 0.00001 0.00000 0.00005 0.00005 2.86204 R9 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R10 4.32877 -0.00001 0.00000 -0.00093 -0.00093 4.32783 R11 2.05544 0.00000 0.00000 0.00002 0.00002 2.05546 R12 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R13 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R14 2.94492 0.00000 0.00000 0.00001 0.00001 2.94493 R15 2.06646 0.00000 0.00000 0.00001 0.00001 2.06646 R16 2.07479 0.00000 0.00000 -0.00001 -0.00001 2.07479 R17 2.64608 -0.00002 0.00000 -0.00024 -0.00024 2.64585 R18 2.64589 -0.00001 0.00000 0.00007 0.00007 2.64597 R19 2.64189 -0.00004 0.00000 -0.00034 -0.00034 2.64155 R20 2.04111 0.00000 0.00000 0.00003 0.00003 2.04114 R21 2.79562 0.00000 0.00000 0.00013 0.00013 2.79575 R22 2.04115 0.00000 0.00000 -0.00003 -0.00003 2.04112 R23 2.79576 0.00000 0.00000 -0.00009 -0.00009 2.79567 R24 2.27171 0.00001 0.00000 0.00002 0.00002 2.27173 R25 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.06949 0.00000 0.00000 0.00008 0.00008 2.06956 A2 2.09747 0.00000 0.00000 -0.00001 -0.00001 2.09746 A3 2.08832 0.00000 0.00000 -0.00008 -0.00008 2.08824 A4 2.08275 -0.00001 0.00000 0.00008 0.00008 2.08282 A5 2.08811 0.00000 0.00000 0.00010 0.00010 2.08822 A6 1.65458 -0.00001 0.00000 -0.00029 -0.00029 1.65428 A7 2.02650 0.00000 0.00000 0.00000 0.00000 2.02650 A8 1.73076 0.00001 0.00000 -0.00035 -0.00035 1.73042 A9 1.71650 0.00001 0.00000 0.00023 0.00023 1.71673 A10 2.08290 -0.00001 0.00000 -0.00028 -0.00028 2.08262 A11 2.08825 0.00000 0.00000 -0.00013 -0.00013 2.08811 A12 1.65433 -0.00001 0.00000 0.00017 0.00017 1.65450 A13 2.02643 0.00001 0.00000 0.00018 0.00018 2.02662 A14 1.73039 0.00001 0.00000 0.00043 0.00043 1.73082 A15 1.71662 0.00001 0.00000 -0.00008 -0.00008 1.71654 A16 2.06951 0.00000 0.00000 0.00001 0.00001 2.06951 A17 2.08827 0.00000 0.00000 -0.00001 -0.00001 2.08826 A18 2.09750 -0.00001 0.00000 -0.00001 -0.00001 2.09749 A19 1.93411 0.00000 0.00000 -0.00009 -0.00009 1.93402 A20 1.85774 0.00000 0.00000 0.00005 0.00005 1.85779 A21 1.96952 0.00000 0.00000 0.00007 0.00007 1.96959 A22 1.83986 0.00000 0.00000 -0.00002 -0.00002 1.83984 A23 1.94925 0.00000 0.00000 0.00004 0.00004 1.94929 A24 1.90621 0.00000 0.00000 -0.00005 -0.00005 1.90616 A25 1.96953 0.00000 0.00000 0.00003 0.00003 1.96956 A26 1.93402 0.00000 0.00000 0.00009 0.00009 1.93411 A27 1.85779 0.00000 0.00000 -0.00010 -0.00010 1.85770 A28 1.94935 -0.00001 0.00000 -0.00011 -0.00011 1.94923 A29 1.90617 0.00000 0.00000 -0.00001 -0.00001 1.90616 A30 1.83982 0.00000 0.00000 0.00011 0.00011 1.83992 A31 1.89920 -0.00001 0.00000 -0.00004 -0.00004 1.89916 A32 1.86664 0.00001 0.00000 0.00052 0.00052 1.86716 A33 1.58848 0.00000 0.00000 -0.00004 -0.00004 1.58844 A34 1.73326 -0.00001 0.00000 -0.00017 -0.00017 1.73310 A35 2.20587 0.00000 0.00000 -0.00006 -0.00006 2.20581 A36 1.87251 0.00000 0.00000 0.00000 0.00000 1.87252 A37 2.08131 0.00000 0.00000 -0.00012 -0.00012 2.08119 A38 1.86707 0.00000 0.00000 -0.00044 -0.00044 1.86663 A39 1.58872 0.00000 0.00000 -0.00016 -0.00016 1.58856 A40 1.73325 0.00000 0.00000 -0.00021 -0.00021 1.73304 A41 2.20570 0.00000 0.00000 0.00019 0.00019 2.20588 A42 1.87248 0.00000 0.00000 0.00005 0.00005 1.87253 A43 2.08115 0.00000 0.00000 0.00020 0.00020 2.08135 A44 1.88594 0.00000 0.00000 0.00002 0.00002 1.88595 A45 2.12038 -0.00001 0.00000 0.00005 0.00005 2.12043 A46 2.27667 0.00000 0.00000 -0.00007 -0.00007 2.27661 A47 1.88594 0.00001 0.00000 0.00001 0.00001 1.88595 A48 2.12045 0.00000 0.00000 -0.00006 -0.00006 2.12038 A49 2.27660 0.00000 0.00000 0.00006 0.00006 2.27665 D1 -0.62130 -0.00001 0.00000 0.00038 0.00038 -0.62092 D2 2.97005 0.00000 0.00000 -0.00007 -0.00007 2.96998 D3 1.18213 0.00000 0.00000 -0.00018 -0.00018 1.18195 D4 2.77269 -0.00001 0.00000 0.00047 0.00047 2.77316 D5 0.08085 0.00000 0.00000 0.00002 0.00002 0.08087 D6 -1.70706 0.00000 0.00000 -0.00009 -0.00009 -1.70715 D7 0.00008 0.00000 0.00000 -0.00011 -0.00011 -0.00003 D8 -2.89047 0.00000 0.00000 -0.00004 -0.00004 -2.89051 D9 2.89063 0.00000 0.00000 -0.00019 -0.00019 2.89044 D10 0.00008 0.00000 0.00000 -0.00012 -0.00012 -0.00004 D11 2.78896 0.00001 0.00000 -0.00093 -0.00093 2.78804 D12 -1.50239 0.00001 0.00000 -0.00097 -0.00097 -1.50336 D13 0.58822 0.00001 0.00000 -0.00096 -0.00096 0.58726 D14 -0.78696 -0.00001 0.00000 -0.00046 -0.00046 -0.78742 D15 1.20487 -0.00001 0.00000 -0.00051 -0.00051 1.20436 D16 -2.98770 0.00000 0.00000 -0.00050 -0.00050 -2.98820 D17 1.02914 0.00001 0.00000 -0.00039 -0.00039 1.02875 D18 3.02097 0.00001 0.00000 -0.00043 -0.00043 3.02054 D19 -1.17160 0.00001 0.00000 -0.00042 -0.00042 -1.17203 D20 -1.01526 0.00000 0.00000 -0.00017 -0.00017 -1.01543 D21 1.23156 0.00000 0.00000 -0.00016 -0.00016 1.23140 D22 -2.95952 0.00001 0.00000 -0.00001 -0.00001 -2.95953 D23 1.09248 -0.00001 0.00000 -0.00023 -0.00023 1.09225 D24 -2.94389 -0.00001 0.00000 -0.00021 -0.00021 -2.94411 D25 -0.85178 0.00000 0.00000 -0.00007 -0.00007 -0.85185 D26 -3.12581 0.00000 0.00000 -0.00026 -0.00026 -3.12607 D27 -0.87900 0.00000 0.00000 -0.00024 -0.00024 -0.87924 D28 1.21311 0.00000 0.00000 -0.00010 -0.00010 1.21302 D29 0.62096 0.00001 0.00000 0.00039 0.00039 0.62136 D30 -2.77304 0.00001 0.00000 0.00032 0.00032 -2.77271 D31 -2.96986 0.00000 0.00000 -0.00013 -0.00013 -2.96999 D32 -0.08067 0.00000 0.00000 -0.00020 -0.00020 -0.08087 D33 -1.18192 0.00000 0.00000 -0.00014 -0.00014 -1.18207 D34 1.70727 0.00000 0.00000 -0.00021 -0.00021 1.70705 D35 -0.58750 -0.00001 0.00000 -0.00097 -0.00097 -0.58847 D36 -2.78831 0.00000 0.00000 -0.00091 -0.00091 -2.78923 D37 1.50310 -0.00001 0.00000 -0.00103 -0.00103 1.50208 D38 2.98786 0.00000 0.00000 -0.00039 -0.00039 2.98747 D39 0.78705 0.00001 0.00000 -0.00033 -0.00033 0.78672 D40 -1.20472 0.00001 0.00000 -0.00045 -0.00045 -1.20517 D41 1.17184 -0.00002 0.00000 -0.00059 -0.00059 1.17125 D42 -1.02897 -0.00001 0.00000 -0.00053 -0.00053 -1.02950 D43 -3.02074 -0.00001 0.00000 -0.00064 -0.00064 -3.02138 D44 1.01533 0.00000 0.00000 -0.00023 -0.00023 1.01510 D45 -1.23146 0.00000 0.00000 -0.00029 -0.00029 -1.23175 D46 2.95950 0.00000 0.00000 -0.00014 -0.00014 2.95936 D47 -1.09244 0.00001 0.00000 -0.00006 -0.00006 -1.09250 D48 2.94396 0.00001 0.00000 -0.00013 -0.00013 2.94384 D49 0.85173 0.00001 0.00000 0.00003 0.00003 0.85176 D50 3.12598 0.00000 0.00000 -0.00034 -0.00034 3.12564 D51 0.87920 0.00000 0.00000 -0.00040 -0.00040 0.87880 D52 -1.21303 0.00000 0.00000 -0.00025 -0.00025 -1.21328 D53 -0.00044 0.00000 0.00000 0.00119 0.00119 0.00076 D54 2.19213 0.00000 0.00000 0.00124 0.00124 2.19338 D55 -2.06294 0.00000 0.00000 0.00130 0.00130 -2.06164 D56 -2.19304 0.00000 0.00000 0.00123 0.00123 -2.19181 D57 -0.00047 0.00000 0.00000 0.00128 0.00128 0.00081 D58 2.02765 0.00000 0.00000 0.00133 0.00133 2.02898 D59 2.06202 0.00000 0.00000 0.00126 0.00126 2.06328 D60 -2.02860 0.00000 0.00000 0.00131 0.00131 -2.02729 D61 -0.00049 0.00000 0.00000 0.00137 0.00137 0.00088 D62 -0.12253 0.00000 0.00000 0.00025 0.00025 -0.12228 D63 3.03826 0.00000 0.00000 0.00032 0.00032 3.03858 D64 0.12259 0.00000 0.00000 -0.00036 -0.00036 0.12223 D65 -3.03837 0.00000 0.00000 -0.00019 -0.00019 -3.03856 D66 -0.00004 0.00000 0.00000 0.00023 0.00023 0.00019 D67 -1.82161 -0.00001 0.00000 0.00073 0.00073 -1.82088 D68 1.84633 0.00000 0.00000 -0.00017 -0.00017 1.84617 D69 1.82092 0.00001 0.00000 0.00059 0.00059 1.82150 D70 -0.00065 0.00000 0.00000 0.00108 0.00108 0.00044 D71 -2.61589 0.00000 0.00000 0.00019 0.00019 -2.61571 D72 -1.84626 0.00000 0.00000 0.00020 0.00020 -1.84606 D73 2.61536 0.00000 0.00000 0.00070 0.00070 2.61606 D74 0.00011 0.00000 0.00000 -0.00019 -0.00019 -0.00008 D75 -1.86503 -0.00001 0.00000 -0.00052 -0.00052 -1.86555 D76 1.25505 -0.00001 0.00000 -0.00060 -0.00060 1.25445 D77 0.07449 0.00000 0.00000 -0.00002 -0.00002 0.07448 D78 -3.08861 0.00000 0.00000 -0.00010 -0.00010 -3.08871 D79 2.73479 0.00000 0.00000 -0.00034 -0.00034 2.73445 D80 -0.42831 0.00000 0.00000 -0.00043 -0.00043 -0.42874 D81 1.86529 0.00000 0.00000 -0.00020 -0.00020 1.86509 D82 -1.25460 0.00000 0.00000 -0.00040 -0.00040 -1.25499 D83 -0.07468 0.00000 0.00000 0.00035 0.00035 -0.07434 D84 3.08861 0.00000 0.00000 0.00016 0.00016 3.08877 D85 -2.73428 0.00000 0.00000 -0.00047 -0.00047 -2.73476 D86 0.42901 0.00000 0.00000 -0.00066 -0.00066 0.42835 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001760 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-3.920487D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4034 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3915 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5145 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,16) 2.2907 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0935 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0979 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5584 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0935 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0979 -DE/DX = 0.0 ! ! R17 R(15,20) 1.4002 -DE/DX = 0.0 ! ! R18 R(15,22) 1.4001 -DE/DX = 0.0 ! ! R19 R(16,17) 1.398 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(16,20) 1.4794 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0801 -DE/DX = 0.0 ! ! R23 R(17,22) 1.4795 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2021 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5728 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1765 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.652 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.3325 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.64 -DE/DX = 0.0 ! ! A6 A(1,2,17) 94.8004 -DE/DX = 0.0 ! ! A7 A(7,2,14) 116.11 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.1655 -DE/DX = 0.0 ! ! A9 A(14,2,17) 98.348 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.3414 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.6476 -DE/DX = 0.0 ! ! A12 A(4,3,16) 94.7861 -DE/DX = 0.0 ! ! A13 A(10,3,13) 116.1061 -DE/DX = 0.0 ! ! A14 A(10,3,16) 99.1441 -DE/DX = 0.0 ! ! A15 A(13,3,16) 98.3551 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5742 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.649 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.178 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.8162 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.4405 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8453 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.4162 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.6838 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2177 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.846 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.8112 -DE/DX = 0.0 ! ! A27 A(3,10,12) 106.4436 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.6893 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.2154 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.4138 -DE/DX = 0.0 ! ! A31 A(20,15,22) 108.8162 -DE/DX = 0.0 ! ! A32 A(3,16,17) 106.9506 -DE/DX = 0.0 ! ! A33 A(3,16,18) 91.013 -DE/DX = 0.0 ! ! A34 A(3,16,20) 99.3087 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.3871 -DE/DX = 0.0 ! ! A36 A(17,16,20) 107.2872 -DE/DX = 0.0 ! ! A37 A(18,16,20) 119.2505 -DE/DX = 0.0 ! ! A38 A(2,17,16) 106.9752 -DE/DX = 0.0 ! ! A39 A(2,17,19) 91.0272 -DE/DX = 0.0 ! ! A40 A(2,17,22) 99.3081 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.3772 -DE/DX = 0.0 ! ! A42 A(16,17,22) 107.2854 -DE/DX = 0.0 ! ! A43 A(19,17,22) 119.2411 -DE/DX = 0.0 ! ! A44 A(15,20,16) 108.0563 -DE/DX = 0.0 ! ! A45 A(15,20,21) 121.4889 -DE/DX = 0.0 ! ! A46 A(16,20,21) 130.4436 -DE/DX = 0.0 ! ! A47 A(15,22,17) 108.0565 -DE/DX = 0.0 ! ! A48 A(15,22,23) 121.4928 -DE/DX = 0.0 ! ! A49 A(17,22,23) 130.4393 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -35.5978 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 170.1712 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 67.7313 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 158.8633 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 4.6324 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -97.8076 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0047 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.6118 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.6212 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0047 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 159.7957 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -86.0809 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 33.7023 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.0895 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.034 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -171.1829 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 58.9656 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.089 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -67.1278 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) -58.1699 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) 70.563 -DE/DX = 0.0 ! ! D22 D(1,2,17,22) -169.5679 -DE/DX = 0.0 ! ! D23 D(7,2,17,16) 62.5945 -DE/DX = 0.0 ! ! D24 D(7,2,17,19) -168.6726 -DE/DX = 0.0 ! ! D25 D(7,2,17,22) -48.8035 -DE/DX = 0.0 ! ! D26 D(14,2,17,16) -179.0957 -DE/DX = 0.0 ! ! D27 D(14,2,17,19) -50.3629 -DE/DX = 0.0 ! ! D28 D(14,2,17,22) 69.5063 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 35.5785 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -158.8833 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -170.1604 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -4.6222 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) -67.7191 -DE/DX = 0.0 ! ! D34 D(16,3,4,6) 97.8191 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -33.6613 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -159.7586 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 86.1215 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 171.192 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.0947 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.0252 -DE/DX = 0.0 ! ! D41 D(16,3,10,7) 67.1415 -DE/DX = 0.0 ! ! D42 D(16,3,10,11) -58.9558 -DE/DX = 0.0 ! ! D43 D(16,3,10,12) -173.0756 -DE/DX = 0.0 ! ! D44 D(4,3,16,17) 58.1739 -DE/DX = 0.0 ! ! D45 D(4,3,16,18) -70.5572 -DE/DX = 0.0 ! ! D46 D(4,3,16,20) 169.5668 -DE/DX = 0.0 ! ! D47 D(10,3,16,17) -62.5921 -DE/DX = 0.0 ! ! D48 D(10,3,16,18) 168.6768 -DE/DX = 0.0 ! ! D49 D(10,3,16,20) 48.8007 -DE/DX = 0.0 ! ! D50 D(13,3,16,17) 179.1057 -DE/DX = 0.0 ! ! D51 D(13,3,16,18) 50.3746 -DE/DX = 0.0 ! ! D52 D(13,3,16,20) -69.5014 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.025 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 125.5999 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -118.1979 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -125.6517 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0267 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.1755 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 118.1449 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2301 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0279 -DE/DX = 0.0 ! ! D62 D(22,15,20,16) -7.0203 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) 174.0797 -DE/DX = 0.0 ! ! D64 D(20,15,22,17) 7.0241 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) -174.0857 -DE/DX = 0.0 ! ! D66 D(3,16,17,2) -0.0023 -DE/DX = 0.0 ! ! D67 D(3,16,17,19) -104.3703 -DE/DX = 0.0 ! ! D68 D(3,16,17,22) 105.7871 -DE/DX = 0.0 ! ! D69 D(18,16,17,2) 104.3309 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) -0.0371 -DE/DX = 0.0 ! ! D71 D(18,16,17,22) -149.8797 -DE/DX = 0.0 ! ! D72 D(20,16,17,2) -105.7829 -DE/DX = 0.0 ! ! D73 D(20,16,17,19) 149.8491 -DE/DX = 0.0 ! ! D74 D(20,16,17,22) 0.0064 -DE/DX = 0.0 ! ! D75 D(3,16,20,15) -106.8583 -DE/DX = 0.0 ! ! D76 D(3,16,20,21) 71.9092 -DE/DX = 0.0 ! ! D77 D(17,16,20,15) 4.268 -DE/DX = 0.0 ! ! D78 D(17,16,20,21) -176.9645 -DE/DX = 0.0 ! ! D79 D(18,16,20,15) 156.692 -DE/DX = 0.0 ! ! D80 D(18,16,20,21) -24.5405 -DE/DX = 0.0 ! ! D81 D(2,17,22,15) 106.8734 -DE/DX = 0.0 ! ! D82 D(2,17,22,23) -71.8832 -DE/DX = 0.0 ! ! D83 D(16,17,22,15) -4.2791 -DE/DX = 0.0 ! ! D84 D(16,17,22,23) 176.9643 -DE/DX = 0.0 ! ! D85 D(19,17,22,15) -156.6629 -DE/DX = 0.0 ! ! D86 D(19,17,22,23) 24.5806 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.452773 -0.758344 -0.547263 2 6 0 1.472869 -1.422836 0.183829 3 6 0 1.536150 1.309681 0.263024 4 6 0 2.485199 0.644046 -0.506643 5 1 0 3.018956 -1.287825 -1.310272 6 1 0 3.076199 1.190016 -1.238564 7 6 0 1.038488 -0.863163 1.522412 8 1 0 0.057250 -1.253176 1.806736 9 1 0 1.738504 -1.262420 2.268078 10 6 0 1.074226 0.694162 1.567428 11 1 0 0.111415 1.111787 1.874635 12 1 0 1.790462 1.017156 2.334332 13 1 0 1.440552 2.390000 0.183353 14 1 0 1.327805 -2.491199 0.041961 15 8 0 -1.952669 0.019218 0.345963 16 6 0 -0.234681 0.719987 -1.065003 17 6 0 -0.266604 -0.677099 -1.105117 18 1 0 0.111230 1.375827 -1.850406 19 1 0 0.049573 -1.301761 -1.927617 20 6 0 -1.345231 1.160218 -0.192396 21 8 0 -1.724819 2.265617 0.088916 22 6 0 -1.397393 -1.115477 -0.257812 23 8 0 -1.827398 -2.216736 -0.039938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391494 0.000000 3 C 2.402809 2.734397 0.000000 4 C 1.403352 2.402824 1.391457 0.000000 5 H 1.087703 2.154287 3.379499 2.159361 0.000000 6 H 2.159320 3.379476 2.154260 1.087691 2.479538 7 C 2.508932 1.514505 2.560269 2.912338 3.482340 8 H 3.394805 2.160230 3.337428 3.853065 4.299843 9 H 2.947951 2.107223 3.267552 3.448368 3.800631 10 C 2.912401 2.560262 1.514500 2.509009 3.998926 11 H 3.852912 3.337169 2.160167 3.394719 4.935136 12 H 3.448861 3.267887 2.107264 2.948391 4.483890 13 H 3.386807 3.812973 1.087463 2.148427 4.271847 14 H 2.148377 1.087460 3.813000 3.386781 2.477223 15 O 4.561839 3.720231 3.720757 4.562019 5.400791 16 C 3.110614 3.011145 2.290684 2.777639 3.831138 17 C 2.777196 2.289819 3.011482 3.110629 3.348131 18 H 3.425739 3.718156 2.549776 2.824346 3.980158 19 H 2.824190 2.549241 3.718662 3.426018 3.032910 20 C 4.269853 3.841276 2.920976 3.877805 5.127250 21 O 5.196281 4.882509 3.402652 4.550652 6.089998 22 C 3.877513 2.920261 3.841658 4.269937 4.543294 23 O 4.550181 3.401781 4.882710 5.196189 5.095466 6 7 8 9 10 6 H 0.000000 7 C 3.998849 0.000000 8 H 4.935290 1.093517 0.000000 9 H 4.483348 1.097928 1.743427 0.000000 10 C 3.482436 1.558385 2.209894 2.181831 0.000000 11 H 4.299776 2.209967 2.366557 2.905009 1.093523 12 H 3.801129 2.181806 2.904614 2.281130 1.097934 13 H 2.477327 3.540876 4.221567 4.216044 2.219398 14 H 4.271763 2.219446 2.502288 2.575688 3.540886 15 O 5.401019 3.333114 2.791526 4.354524 3.333110 16 C 3.348578 3.289686 3.496495 4.351186 2.939999 17 C 3.831221 2.939693 2.985906 3.967556 3.289480 18 H 3.033136 4.153165 4.504360 5.154636 3.615746 19 H 3.980478 3.615663 3.734677 4.523039 4.153187 20 C 4.543610 3.566055 3.433358 4.629527 3.027864 21 O 5.095968 4.413619 4.302159 5.402813 3.534137 22 C 5.127397 3.027603 2.529290 4.029338 3.565838 23 O 6.089985 3.533610 2.809013 4.353540 4.413205 11 12 13 14 15 11 H 0.000000 12 H 1.743408 0.000000 13 H 2.502173 2.575626 0.000000 14 H 4.221352 4.216345 4.884548 0.000000 15 O 2.791235 4.354368 4.142584 4.141995 0.000000 16 C 2.985760 3.967995 2.674648 3.738775 2.330963 17 C 3.495988 4.351072 3.739203 2.673741 2.330945 18 H 3.734387 4.523327 2.632835 4.473812 3.305164 19 H 4.504016 5.154830 4.474385 2.632085 3.305016 20 C 2.529186 4.029564 3.068247 4.531323 1.400248 21 O 2.809247 4.354049 3.169222 5.652257 2.272508 22 C 3.432862 4.629228 4.531770 3.067439 1.400146 23 O 4.301588 5.402233 5.652555 3.168177 2.272467 16 17 18 19 20 16 C 0.000000 17 C 1.398025 0.000000 18 H 1.080111 2.216465 0.000000 19 H 2.216386 1.080129 2.679411 0.000000 20 C 1.479381 2.317807 2.217377 3.319309 0.000000 21 O 2.437419 3.494521 2.814919 4.465541 1.202135 22 C 2.317840 1.479454 3.319472 2.217354 2.277233 23 O 3.494545 2.437451 4.465712 2.814877 3.414608 21 22 23 21 O 0.000000 22 C 3.414560 0.000000 23 O 4.485377 1.202142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333033 -0.701598 -0.701329 2 6 0 1.410242 -1.367124 0.099788 3 6 0 1.410733 1.367273 0.100309 4 6 0 2.333232 0.701754 -0.701084 5 1 0 2.870353 -1.239659 -1.479066 6 1 0 2.870652 1.239879 -1.478693 7 6 0 1.034571 -0.779307 1.444061 8 1 0 0.079808 -1.183420 1.791766 9 1 0 1.783071 -1.140764 2.161378 10 6 0 1.034518 0.779077 1.444257 11 1 0 0.079596 1.183137 1.791607 12 1 0 1.782658 1.140366 2.162042 13 1 0 1.284579 2.442372 -0.003724 14 1 0 1.284000 -2.442175 -0.004592 15 8 0 -2.035991 -0.000081 0.407671 16 6 0 -0.413682 0.699097 -1.113069 17 6 0 -0.413483 -0.698928 -1.112983 18 1 0 -0.126481 1.339850 -1.933795 19 1 0 -0.126589 -1.339561 -1.933932 20 6 0 -1.486371 1.138616 -0.193978 21 8 0 -1.877312 2.242636 0.077010 22 6 0 -1.486213 -1.138617 -0.193902 23 8 0 -1.876837 -2.242741 0.077144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959387 0.8576694 0.6606170 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20307 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23047 -10.23045 -10.22481 -10.22427 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20926 -10.20908 -1.12479 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87015 -0.81603 -0.76803 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63852 -0.62135 -0.61581 -0.57094 Alpha occ. eigenvalues -- -0.53393 -0.50647 -0.50300 -0.48946 -0.46038 Alpha occ. eigenvalues -- -0.45478 -0.44232 -0.43982 -0.43600 -0.42798 Alpha occ. eigenvalues -- -0.41809 -0.40828 -0.39231 -0.37151 -0.36852 Alpha occ. eigenvalues -- -0.35458 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26311 -0.24217 Alpha virt. eigenvalues -- -0.07839 -0.05187 0.03436 0.04518 0.07074 Alpha virt. eigenvalues -- 0.09413 0.09948 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15047 0.17168 0.17418 0.18641 Alpha virt. eigenvalues -- 0.19719 0.21329 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27110 0.27930 0.32356 0.32748 0.39006 Alpha virt. eigenvalues -- 0.40198 0.42383 0.44884 0.45764 0.46690 Alpha virt. eigenvalues -- 0.49414 0.51152 0.52325 0.53601 0.54192 Alpha virt. eigenvalues -- 0.56001 0.57676 0.58959 0.60041 0.60800 Alpha virt. eigenvalues -- 0.61605 0.63704 0.64180 0.64841 0.67739 Alpha virt. eigenvalues -- 0.69906 0.69965 0.73256 0.76278 0.76493 Alpha virt. eigenvalues -- 0.77487 0.79631 0.80065 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84023 0.85383 0.86172 Alpha virt. eigenvalues -- 0.86524 0.88677 0.89331 0.91080 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03245 1.07040 1.07687 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13324 1.16469 1.17531 1.21536 1.22887 Alpha virt. eigenvalues -- 1.24043 1.27617 1.33205 1.35508 1.38808 Alpha virt. eigenvalues -- 1.38849 1.39713 1.43766 1.47164 1.47354 Alpha virt. eigenvalues -- 1.48137 1.50624 1.51628 1.60114 1.62377 Alpha virt. eigenvalues -- 1.68561 1.70751 1.71619 1.73492 1.76203 Alpha virt. eigenvalues -- 1.77183 1.78512 1.80425 1.80958 1.83289 Alpha virt. eigenvalues -- 1.84638 1.85164 1.85175 1.87094 1.89814 Alpha virt. eigenvalues -- 1.94863 1.95140 1.95990 1.98226 1.98764 Alpha virt. eigenvalues -- 2.04130 2.04617 2.06705 2.09125 2.09861 Alpha virt. eigenvalues -- 2.14593 2.15953 2.22479 2.22929 2.25721 Alpha virt. eigenvalues -- 2.25856 2.28492 2.29267 2.30832 2.36277 Alpha virt. eigenvalues -- 2.36522 2.40349 2.42315 2.44864 2.50042 Alpha virt. eigenvalues -- 2.52768 2.55807 2.58306 2.62666 2.64353 Alpha virt. eigenvalues -- 2.65722 2.65988 2.67467 2.69506 2.70050 Alpha virt. eigenvalues -- 2.72315 2.81562 2.82336 2.90358 2.91245 Alpha virt. eigenvalues -- 2.99703 3.02481 3.09375 3.14506 3.23547 Alpha virt. eigenvalues -- 4.04692 4.11119 4.12097 4.20151 4.28982 Alpha virt. eigenvalues -- 4.29798 4.37615 4.39942 4.48849 4.55243 Alpha virt. eigenvalues -- 4.58716 4.73812 4.97424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899113 0.538708 -0.039101 0.514928 0.370494 -0.047988 2 C 0.538708 4.979890 -0.022534 -0.039107 -0.048885 0.005578 3 C -0.039101 -0.022534 4.979732 0.538808 0.005577 -0.048885 4 C 0.514928 -0.039107 0.538808 4.898941 -0.047979 0.370497 5 H 0.370494 -0.048885 0.005577 -0.047979 0.585920 -0.006812 6 H -0.047988 0.005578 -0.048885 0.370497 -0.006812 0.585931 7 C -0.031811 0.381316 -0.033542 -0.029357 0.005149 -0.000144 8 H 0.003527 -0.031110 0.001460 0.000808 -0.000168 0.000013 9 H -0.006105 -0.038416 0.001983 0.001712 -0.000045 -0.000004 10 C -0.029368 -0.033535 0.381316 -0.031805 -0.000144 0.005149 11 H 0.000809 0.001457 -0.031112 0.003524 0.000013 -0.000168 12 H 0.001709 0.001986 -0.038411 -0.006097 -0.000004 -0.000045 13 H 0.006559 0.000205 0.364985 -0.039215 -0.000125 -0.006818 14 H -0.039216 0.364981 0.000206 0.006561 -0.006819 -0.000125 15 O -0.000002 -0.001347 -0.001344 -0.000002 0.000000 0.000000 16 C -0.028574 -0.016557 0.099094 -0.010258 -0.000162 0.000790 17 C -0.010305 0.099185 -0.016539 -0.028566 0.000790 -0.000162 18 H -0.000016 0.000916 -0.010201 -0.004733 -0.000002 0.000776 19 H -0.004749 -0.010234 0.000916 -0.000016 0.000777 -0.000002 20 C 0.000411 -0.000147 -0.001981 0.000628 0.000006 -0.000021 21 O 0.000003 0.000013 -0.000625 0.000156 0.000000 -0.000001 22 C 0.000632 -0.001998 -0.000146 0.000412 -0.000021 0.000006 23 O 0.000156 -0.000623 0.000013 0.000003 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.031811 0.003527 -0.006105 -0.029368 0.000809 0.001709 2 C 0.381316 -0.031110 -0.038416 -0.033535 0.001457 0.001986 3 C -0.033542 0.001460 0.001983 0.381316 -0.031112 -0.038411 4 C -0.029357 0.000808 0.001712 -0.031805 0.003524 -0.006097 5 H 0.005149 -0.000168 -0.000045 -0.000144 0.000013 -0.000004 6 H -0.000144 0.000013 -0.000004 0.005149 -0.000168 -0.000045 7 C 5.081259 0.360094 0.376811 0.321507 -0.026264 -0.032828 8 H 0.360094 0.544423 -0.035937 -0.026269 -0.008524 0.003825 9 H 0.376811 -0.035937 0.572303 -0.032825 0.003828 -0.012210 10 C 0.321507 -0.026269 -0.032825 5.081292 0.360084 0.376803 11 H -0.026264 -0.008524 0.003828 0.360084 0.544442 -0.035943 12 H -0.032828 0.003825 -0.012210 0.376803 -0.035943 0.572309 13 H 0.004807 -0.000129 -0.000103 -0.045519 -0.000899 -0.000810 14 H -0.045510 -0.000900 -0.000810 0.004807 -0.000129 -0.000103 15 O 0.001223 -0.000007 0.000040 0.001217 -0.000002 0.000040 16 C -0.009500 0.000913 0.000118 -0.004646 -0.008237 0.001866 17 C -0.004672 -0.008228 0.001868 -0.009490 0.000914 0.000119 18 H 0.000096 -0.000021 0.000005 0.000907 0.000149 -0.000035 19 H 0.000910 0.000149 -0.000035 0.000096 -0.000021 0.000005 20 C 0.000601 -0.000192 -0.000058 -0.004082 0.007970 0.000185 21 O 0.000025 -0.000013 -0.000001 -0.003709 0.004250 -0.000022 22 C -0.004084 0.007972 0.000185 0.000598 -0.000192 -0.000058 23 O -0.003714 0.004251 -0.000021 0.000025 -0.000014 -0.000001 13 14 15 16 17 18 1 C 0.006559 -0.039216 -0.000002 -0.028574 -0.010305 -0.000016 2 C 0.000205 0.364981 -0.001347 -0.016557 0.099185 0.000916 3 C 0.364985 0.000206 -0.001344 0.099094 -0.016539 -0.010201 4 C -0.039215 0.006561 -0.000002 -0.010258 -0.028566 -0.004733 5 H -0.000125 -0.006819 0.000000 -0.000162 0.000790 -0.000002 6 H -0.006818 -0.000125 0.000000 0.000790 -0.000162 0.000776 7 C 0.004807 -0.045510 0.001223 -0.009500 -0.004672 0.000096 8 H -0.000129 -0.000900 -0.000007 0.000913 -0.008228 -0.000021 9 H -0.000103 -0.000810 0.000040 0.000118 0.001868 0.000005 10 C -0.045519 0.004807 0.001217 -0.004646 -0.009490 0.000907 11 H -0.000899 -0.000129 -0.000002 -0.008237 0.000914 0.000149 12 H -0.000810 -0.000103 0.000040 0.001866 0.000119 -0.000035 13 H 0.562646 -0.000003 0.000042 -0.011804 0.001322 -0.000683 14 H -0.000003 0.562647 0.000042 0.001325 -0.011830 -0.000033 15 O 0.000042 0.000042 8.376210 -0.098222 -0.098228 0.002656 16 C -0.011804 0.001325 -0.098222 5.385478 0.356792 0.365868 17 C 0.001322 -0.011830 -0.098228 0.356792 5.385663 -0.031299 18 H -0.000683 -0.000033 0.002656 0.365868 -0.031299 0.528277 19 H -0.000033 -0.000686 0.002657 -0.031298 0.365868 -0.002776 20 C -0.000328 -0.000007 0.209048 0.327369 -0.029133 -0.029700 21 O 0.002157 0.000000 -0.063849 -0.074050 0.003831 0.000189 22 C -0.000007 -0.000330 0.209114 -0.029130 0.327255 0.004090 23 O 0.000000 0.002165 -0.063850 0.003831 -0.074057 -0.000034 19 20 21 22 23 1 C -0.004749 0.000411 0.000003 0.000632 0.000156 2 C -0.010234 -0.000147 0.000013 -0.001998 -0.000623 3 C 0.000916 -0.001981 -0.000625 -0.000146 0.000013 4 C -0.000016 0.000628 0.000156 0.000412 0.000003 5 H 0.000777 0.000006 0.000000 -0.000021 -0.000001 6 H -0.000002 -0.000021 -0.000001 0.000006 0.000000 7 C 0.000910 0.000601 0.000025 -0.004084 -0.003714 8 H 0.000149 -0.000192 -0.000013 0.007972 0.004251 9 H -0.000035 -0.000058 -0.000001 0.000185 -0.000021 10 C 0.000096 -0.004082 -0.003709 0.000598 0.000025 11 H -0.000021 0.007970 0.004250 -0.000192 -0.000014 12 H 0.000005 0.000185 -0.000022 -0.000058 -0.000001 13 H -0.000033 -0.000328 0.002157 -0.000007 0.000000 14 H -0.000686 -0.000007 0.000000 -0.000330 0.002165 15 O 0.002657 0.209048 -0.063849 0.209114 -0.063850 16 C -0.031298 0.327369 -0.074050 -0.029130 0.003831 17 C 0.365868 -0.029133 0.003831 0.327255 -0.074057 18 H -0.002776 -0.029700 0.000189 0.004090 -0.000034 19 H 0.528300 0.004090 -0.000034 -0.029700 0.000191 20 C 0.004090 4.324124 0.590954 -0.024514 -0.000007 21 O -0.000034 0.590954 7.998476 -0.000008 -0.000030 22 C -0.029700 -0.024514 -0.000008 4.324163 0.590916 23 O 0.000191 -0.000007 -0.000030 0.590916 7.998524 Mulliken charges: 1 1 C -0.099816 2 C -0.129743 3 C -0.129670 4 C -0.099840 5 H 0.142440 6 H 0.142435 7 C -0.312371 8 H 0.184062 9 H 0.167718 10 C -0.312409 11 H 0.184066 12 H 0.167720 13 H 0.163753 14 H 0.163767 15 O -0.475434 16 C -0.221007 17 C -0.221099 18 H 0.175604 19 H 0.175626 20 C 0.624784 21 O -0.457713 22 C 0.624845 23 O -0.457722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042624 2 C 0.034025 3 C 0.034084 4 C 0.042596 7 C 0.039410 10 C 0.039377 15 O -0.475434 16 C -0.045402 17 C -0.045472 20 C 0.624784 21 O -0.457713 22 C 0.624845 23 O -0.457722 Electronic spatial extent (au): = 1897.9106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3056 Y= 0.0001 Z= -1.6307 Tot= 5.5505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4281 YY= -81.7947 ZZ= -68.4213 XY= 0.0017 XZ= 1.7965 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2134 YY= -4.5800 ZZ= 8.7934 XY= 0.0017 XZ= 1.7965 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6124 YYY= 0.0055 ZZZ= 0.8666 XYY= 26.9262 XXY= -0.0046 XXZ= -10.7869 XZZ= -0.2147 YZZ= -0.0009 YYZ= -4.0827 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9109 YYYY= -844.9384 ZZZZ= -410.8375 XXXY= 0.0155 XXXZ= -8.2323 YYYX= 0.0086 YYYZ= 0.0061 ZZZX= -4.2166 ZZZY= 0.0016 XXYY= -374.7246 XXZZ= -253.5961 YYZZ= -189.1801 XXYZ= 0.0002 YYXZ= -0.9447 ZZXY= -0.0012 N-N= 8.141777514851D+02 E-N=-3.055708263921D+03 KE= 6.071044742994D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d)|C10H10O3|DV1111|19- Mar-2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity||Title Card Required||0,1|C,2.4527727601,-0.7583438008,-0.547262 5423|C,1.4728690726,-1.4228358909,0.1838285217|C,1.5361496216,1.309681 3254,0.2630237905|C,2.4851986795,0.644045682,-0.5066430198|H,3.0189562 519,-1.2878245597,-1.3102723403|H,3.0761986171,1.1900155353,-1.2385642 016|C,1.0384881394,-0.8631627483,1.5224117314|H,0.0572500168,-1.253175 5231,1.8067363643|H,1.7385039533,-1.2624201068,2.2680776906|C,1.074226 0489,0.6941615758,1.5674284679|H,0.1114154685,1.1117873692,1.874635306 7|H,1.7904615259,1.0171557442,2.3343315424|H,1.4405524911,2.3900004887 ,0.1833531385|H,1.3278052802,-2.4911987205,0.0419608214|O,-1.952669454 5,0.0192182252,0.3459633698|C,-0.2346806934,0.7199866549,-1.0650025277 |C,-0.2666044713,-0.6770985206,-1.1051169362|H,0.1112300045,1.37582728 77,-1.8504056866|H,0.0495733397,-1.3017612088,-1.9276166081|C,-1.34523 06978,1.1602182709,-0.1923955673|O,-1.7248188284,2.2656165428,0.088916 3714|C,-1.3973933522,-1.1154770383,-0.2578124461|O,-1.8273980637,-2.21 67359843,-0.0399381105||Version=EM64W-G09RevD.01|State=1-A|HF=-612.679 3109|RMSD=7.119e-009|RMSF=1.826e-005|Dipole=2.1185423,-0.0334445,-0.52 86239|Quadrupole=-3.2487798,-3.395772,6.6445518,-0.0255024,0.8036491,- 0.3064634|PG=C01 [X(C10H10O3)]||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 1 hours 2 minutes 27.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 15:03:03 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4527727601,-0.7583438008,-0.5472625423 C,0,1.4728690726,-1.4228358909,0.1838285217 C,0,1.5361496216,1.3096813254,0.2630237905 C,0,2.4851986795,0.644045682,-0.5066430198 H,0,3.0189562519,-1.2878245597,-1.3102723403 H,0,3.0761986171,1.1900155353,-1.2385642016 C,0,1.0384881394,-0.8631627483,1.5224117314 H,0,0.0572500168,-1.2531755231,1.8067363643 H,0,1.7385039533,-1.2624201068,2.2680776906 C,0,1.0742260489,0.6941615758,1.5674284679 H,0,0.1114154685,1.1117873692,1.8746353067 H,0,1.7904615259,1.0171557442,2.3343315424 H,0,1.4405524911,2.3900004887,0.1833531385 H,0,1.3278052802,-2.4911987205,0.0419608214 O,0,-1.9526694545,0.0192182252,0.3459633698 C,0,-0.2346806934,0.7199866549,-1.0650025277 C,0,-0.2666044713,-0.6770985206,-1.1051169362 H,0,0.1112300045,1.3758272877,-1.8504056866 H,0,0.0495733397,-1.3017612088,-1.9276166081 C,0,-1.3452306978,1.1602182709,-0.1923955673 O,0,-1.7248188284,2.2656165428,0.0889163714 C,0,-1.3973933522,-1.1154770383,-0.2578124461 O,0,-1.8273980637,-2.2167359843,-0.0399381105 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4034 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5145 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2898 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3915 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5145 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.2907 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5584 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0979 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.4002 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.4001 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.398 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0801 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.4794 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0801 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.4795 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2021 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2021 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5728 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1765 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.652 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.3325 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.64 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.8004 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 116.11 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 99.1655 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.348 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 119.3414 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.6476 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 94.7861 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 116.1061 calculate D2E/DX2 analytically ! ! A14 A(10,3,16) 99.1441 calculate D2E/DX2 analytically ! ! A15 A(13,3,16) 98.3551 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5742 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.649 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.178 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.8162 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.4405 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8453 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.4162 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.6838 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2177 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.846 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.8112 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 106.4436 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 111.6893 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.2154 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.4138 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 108.8162 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 106.9506 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 91.013 calculate D2E/DX2 analytically ! ! A34 A(3,16,20) 99.3087 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 126.3871 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 107.2872 calculate D2E/DX2 analytically ! ! A37 A(18,16,20) 119.2505 calculate D2E/DX2 analytically ! ! A38 A(2,17,16) 106.9752 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 91.0272 calculate D2E/DX2 analytically ! ! A40 A(2,17,22) 99.3081 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 126.3772 calculate D2E/DX2 analytically ! ! A42 A(16,17,22) 107.2854 calculate D2E/DX2 analytically ! ! A43 A(19,17,22) 119.2411 calculate D2E/DX2 analytically ! ! A44 A(15,20,16) 108.0563 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 121.4889 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 130.4436 calculate D2E/DX2 analytically ! ! A47 A(15,22,17) 108.0565 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 121.4928 calculate D2E/DX2 analytically ! ! A49 A(17,22,23) 130.4393 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.5978 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 170.1712 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 67.7313 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 158.8633 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 4.6324 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -97.8076 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0047 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.6118 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.6212 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0047 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 159.7957 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -86.0809 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.7023 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.0895 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.034 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -171.1829 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 58.9656 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 173.089 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -67.1278 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) -58.1699 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) 70.563 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) -169.5679 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,16) 62.5945 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,19) -168.6726 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,22) -48.8035 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,16) -179.0957 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,19) -50.3629 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,22) 69.5063 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.5785 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -158.8833 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -170.1604 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -4.6222 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) -67.7191 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,6) 97.8191 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.6613 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -159.7586 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 86.1215 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 171.192 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.0947 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.0252 calculate D2E/DX2 analytically ! ! D41 D(16,3,10,7) 67.1415 calculate D2E/DX2 analytically ! ! D42 D(16,3,10,11) -58.9558 calculate D2E/DX2 analytically ! ! D43 D(16,3,10,12) -173.0756 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,17) 58.1739 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,18) -70.5572 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,20) 169.5668 calculate D2E/DX2 analytically ! ! D47 D(10,3,16,17) -62.5921 calculate D2E/DX2 analytically ! ! D48 D(10,3,16,18) 168.6768 calculate D2E/DX2 analytically ! ! D49 D(10,3,16,20) 48.8007 calculate D2E/DX2 analytically ! ! D50 D(13,3,16,17) 179.1057 calculate D2E/DX2 analytically ! ! D51 D(13,3,16,18) 50.3746 calculate D2E/DX2 analytically ! ! D52 D(13,3,16,20) -69.5014 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.025 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 125.5999 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -118.1979 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -125.6517 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0267 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 116.1755 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 118.1449 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -116.2301 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0279 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,16) -7.0203 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) 174.0797 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,17) 7.0241 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) -174.0857 calculate D2E/DX2 analytically ! ! D66 D(3,16,17,2) -0.0023 calculate D2E/DX2 analytically ! ! D67 D(3,16,17,19) -104.3703 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,22) 105.7871 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,2) 104.3309 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) -0.0371 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,22) -149.8797 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,2) -105.7829 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,19) 149.8491 calculate D2E/DX2 analytically ! ! D74 D(20,16,17,22) 0.0064 calculate D2E/DX2 analytically ! ! D75 D(3,16,20,15) -106.8583 calculate D2E/DX2 analytically ! ! D76 D(3,16,20,21) 71.9092 calculate D2E/DX2 analytically ! ! D77 D(17,16,20,15) 4.268 calculate D2E/DX2 analytically ! ! D78 D(17,16,20,21) -176.9645 calculate D2E/DX2 analytically ! ! D79 D(18,16,20,15) 156.692 calculate D2E/DX2 analytically ! ! D80 D(18,16,20,21) -24.5405 calculate D2E/DX2 analytically ! ! D81 D(2,17,22,15) 106.8734 calculate D2E/DX2 analytically ! ! D82 D(2,17,22,23) -71.8832 calculate D2E/DX2 analytically ! ! D83 D(16,17,22,15) -4.2791 calculate D2E/DX2 analytically ! ! D84 D(16,17,22,23) 176.9643 calculate D2E/DX2 analytically ! ! D85 D(19,17,22,15) -156.6629 calculate D2E/DX2 analytically ! ! D86 D(19,17,22,23) 24.5806 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.452773 -0.758344 -0.547263 2 6 0 1.472869 -1.422836 0.183829 3 6 0 1.536150 1.309681 0.263024 4 6 0 2.485199 0.644046 -0.506643 5 1 0 3.018956 -1.287825 -1.310272 6 1 0 3.076199 1.190016 -1.238564 7 6 0 1.038488 -0.863163 1.522412 8 1 0 0.057250 -1.253176 1.806736 9 1 0 1.738504 -1.262420 2.268078 10 6 0 1.074226 0.694162 1.567428 11 1 0 0.111415 1.111787 1.874635 12 1 0 1.790462 1.017156 2.334332 13 1 0 1.440552 2.390000 0.183353 14 1 0 1.327805 -2.491199 0.041961 15 8 0 -1.952669 0.019218 0.345963 16 6 0 -0.234681 0.719987 -1.065003 17 6 0 -0.266604 -0.677099 -1.105117 18 1 0 0.111230 1.375827 -1.850406 19 1 0 0.049573 -1.301761 -1.927617 20 6 0 -1.345231 1.160218 -0.192396 21 8 0 -1.724819 2.265617 0.088916 22 6 0 -1.397393 -1.115477 -0.257812 23 8 0 -1.827398 -2.216736 -0.039938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391494 0.000000 3 C 2.402809 2.734397 0.000000 4 C 1.403352 2.402824 1.391457 0.000000 5 H 1.087703 2.154287 3.379499 2.159361 0.000000 6 H 2.159320 3.379476 2.154260 1.087691 2.479538 7 C 2.508932 1.514505 2.560269 2.912338 3.482340 8 H 3.394805 2.160230 3.337428 3.853065 4.299843 9 H 2.947951 2.107223 3.267552 3.448368 3.800631 10 C 2.912401 2.560262 1.514500 2.509009 3.998926 11 H 3.852912 3.337169 2.160167 3.394719 4.935136 12 H 3.448861 3.267887 2.107264 2.948391 4.483890 13 H 3.386807 3.812973 1.087463 2.148427 4.271847 14 H 2.148377 1.087460 3.813000 3.386781 2.477223 15 O 4.561839 3.720231 3.720757 4.562019 5.400791 16 C 3.110614 3.011145 2.290684 2.777639 3.831138 17 C 2.777196 2.289819 3.011482 3.110629 3.348131 18 H 3.425739 3.718156 2.549776 2.824346 3.980158 19 H 2.824190 2.549241 3.718662 3.426018 3.032910 20 C 4.269853 3.841276 2.920976 3.877805 5.127250 21 O 5.196281 4.882509 3.402652 4.550652 6.089998 22 C 3.877513 2.920261 3.841658 4.269937 4.543294 23 O 4.550181 3.401781 4.882710 5.196189 5.095466 6 7 8 9 10 6 H 0.000000 7 C 3.998849 0.000000 8 H 4.935290 1.093517 0.000000 9 H 4.483348 1.097928 1.743427 0.000000 10 C 3.482436 1.558385 2.209894 2.181831 0.000000 11 H 4.299776 2.209967 2.366557 2.905009 1.093523 12 H 3.801129 2.181806 2.904614 2.281130 1.097934 13 H 2.477327 3.540876 4.221567 4.216044 2.219398 14 H 4.271763 2.219446 2.502288 2.575688 3.540886 15 O 5.401019 3.333114 2.791526 4.354524 3.333110 16 C 3.348578 3.289686 3.496495 4.351186 2.939999 17 C 3.831221 2.939693 2.985906 3.967556 3.289480 18 H 3.033136 4.153165 4.504360 5.154636 3.615746 19 H 3.980478 3.615663 3.734677 4.523039 4.153187 20 C 4.543610 3.566055 3.433358 4.629527 3.027864 21 O 5.095968 4.413619 4.302159 5.402813 3.534137 22 C 5.127397 3.027603 2.529290 4.029338 3.565838 23 O 6.089985 3.533610 2.809013 4.353540 4.413205 11 12 13 14 15 11 H 0.000000 12 H 1.743408 0.000000 13 H 2.502173 2.575626 0.000000 14 H 4.221352 4.216345 4.884548 0.000000 15 O 2.791235 4.354368 4.142584 4.141995 0.000000 16 C 2.985760 3.967995 2.674648 3.738775 2.330963 17 C 3.495988 4.351072 3.739203 2.673741 2.330945 18 H 3.734387 4.523327 2.632835 4.473812 3.305164 19 H 4.504016 5.154830 4.474385 2.632085 3.305016 20 C 2.529186 4.029564 3.068247 4.531323 1.400248 21 O 2.809247 4.354049 3.169222 5.652257 2.272508 22 C 3.432862 4.629228 4.531770 3.067439 1.400146 23 O 4.301588 5.402233 5.652555 3.168177 2.272467 16 17 18 19 20 16 C 0.000000 17 C 1.398025 0.000000 18 H 1.080111 2.216465 0.000000 19 H 2.216386 1.080129 2.679411 0.000000 20 C 1.479381 2.317807 2.217377 3.319309 0.000000 21 O 2.437419 3.494521 2.814919 4.465541 1.202135 22 C 2.317840 1.479454 3.319472 2.217354 2.277233 23 O 3.494545 2.437451 4.465712 2.814877 3.414608 21 22 23 21 O 0.000000 22 C 3.414560 0.000000 23 O 4.485377 1.202142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333033 -0.701598 -0.701329 2 6 0 1.410242 -1.367124 0.099788 3 6 0 1.410733 1.367273 0.100309 4 6 0 2.333232 0.701754 -0.701084 5 1 0 2.870353 -1.239659 -1.479066 6 1 0 2.870652 1.239879 -1.478693 7 6 0 1.034571 -0.779307 1.444061 8 1 0 0.079808 -1.183420 1.791766 9 1 0 1.783071 -1.140764 2.161378 10 6 0 1.034518 0.779077 1.444257 11 1 0 0.079596 1.183137 1.791607 12 1 0 1.782658 1.140366 2.162042 13 1 0 1.284579 2.442372 -0.003724 14 1 0 1.284000 -2.442175 -0.004592 15 8 0 -2.035991 -0.000081 0.407671 16 6 0 -0.413682 0.699097 -1.113069 17 6 0 -0.413483 -0.698928 -1.112983 18 1 0 -0.126481 1.339850 -1.933795 19 1 0 -0.126589 -1.339561 -1.933932 20 6 0 -1.486371 1.138616 -0.193978 21 8 0 -1.877312 2.242636 0.077010 22 6 0 -1.486213 -1.138617 -0.193902 23 8 0 -1.876837 -2.242741 0.077144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959387 0.8576694 0.6606170 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1777514851 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\iii\exo_endo TS\exoTS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -612.679310909 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.09D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.96D-12 4.23D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.76D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 418 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20307 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23047 -10.23045 -10.22481 -10.22427 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20926 -10.20908 -1.12479 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87015 -0.81603 -0.76803 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63852 -0.62135 -0.61581 -0.57094 Alpha occ. eigenvalues -- -0.53393 -0.50647 -0.50300 -0.48946 -0.46038 Alpha occ. eigenvalues -- -0.45478 -0.44232 -0.43982 -0.43600 -0.42798 Alpha occ. eigenvalues -- -0.41809 -0.40828 -0.39231 -0.37151 -0.36852 Alpha occ. eigenvalues -- -0.35458 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26311 -0.24217 Alpha virt. eigenvalues -- -0.07839 -0.05187 0.03436 0.04518 0.07074 Alpha virt. eigenvalues -- 0.09413 0.09948 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15047 0.17168 0.17418 0.18641 Alpha virt. eigenvalues -- 0.19719 0.21329 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27110 0.27930 0.32356 0.32748 0.39006 Alpha virt. eigenvalues -- 0.40198 0.42383 0.44884 0.45764 0.46690 Alpha virt. eigenvalues -- 0.49414 0.51152 0.52325 0.53601 0.54192 Alpha virt. eigenvalues -- 0.56001 0.57676 0.58959 0.60041 0.60800 Alpha virt. eigenvalues -- 0.61605 0.63704 0.64180 0.64841 0.67739 Alpha virt. eigenvalues -- 0.69906 0.69965 0.73256 0.76278 0.76493 Alpha virt. eigenvalues -- 0.77487 0.79631 0.80065 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84023 0.85383 0.86172 Alpha virt. eigenvalues -- 0.86524 0.88677 0.89331 0.91080 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03245 1.07040 1.07687 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13324 1.16469 1.17531 1.21536 1.22887 Alpha virt. eigenvalues -- 1.24043 1.27617 1.33205 1.35508 1.38808 Alpha virt. eigenvalues -- 1.38849 1.39713 1.43766 1.47164 1.47354 Alpha virt. eigenvalues -- 1.48137 1.50624 1.51628 1.60114 1.62377 Alpha virt. eigenvalues -- 1.68561 1.70751 1.71619 1.73492 1.76203 Alpha virt. eigenvalues -- 1.77183 1.78512 1.80425 1.80958 1.83289 Alpha virt. eigenvalues -- 1.84638 1.85164 1.85175 1.87094 1.89814 Alpha virt. eigenvalues -- 1.94863 1.95140 1.95990 1.98226 1.98764 Alpha virt. eigenvalues -- 2.04130 2.04617 2.06705 2.09125 2.09861 Alpha virt. eigenvalues -- 2.14593 2.15953 2.22479 2.22929 2.25721 Alpha virt. eigenvalues -- 2.25856 2.28492 2.29267 2.30832 2.36277 Alpha virt. eigenvalues -- 2.36522 2.40349 2.42315 2.44864 2.50042 Alpha virt. eigenvalues -- 2.52768 2.55807 2.58306 2.62666 2.64353 Alpha virt. eigenvalues -- 2.65722 2.65988 2.67467 2.69506 2.70050 Alpha virt. eigenvalues -- 2.72315 2.81562 2.82336 2.90358 2.91245 Alpha virt. eigenvalues -- 2.99703 3.02481 3.09375 3.14506 3.23547 Alpha virt. eigenvalues -- 4.04692 4.11119 4.12097 4.20151 4.28982 Alpha virt. eigenvalues -- 4.29798 4.37615 4.39942 4.48849 4.55243 Alpha virt. eigenvalues -- 4.58716 4.73812 4.97424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899113 0.538708 -0.039101 0.514928 0.370494 -0.047988 2 C 0.538708 4.979891 -0.022534 -0.039107 -0.048885 0.005578 3 C -0.039101 -0.022534 4.979731 0.538808 0.005577 -0.048885 4 C 0.514928 -0.039107 0.538808 4.898941 -0.047979 0.370497 5 H 0.370494 -0.048885 0.005577 -0.047979 0.585920 -0.006812 6 H -0.047988 0.005578 -0.048885 0.370497 -0.006812 0.585931 7 C -0.031811 0.381316 -0.033542 -0.029357 0.005149 -0.000144 8 H 0.003527 -0.031110 0.001460 0.000808 -0.000168 0.000013 9 H -0.006105 -0.038416 0.001983 0.001712 -0.000045 -0.000004 10 C -0.029368 -0.033535 0.381316 -0.031805 -0.000144 0.005149 11 H 0.000809 0.001457 -0.031112 0.003524 0.000013 -0.000168 12 H 0.001709 0.001986 -0.038411 -0.006097 -0.000004 -0.000045 13 H 0.006559 0.000205 0.364985 -0.039215 -0.000125 -0.006818 14 H -0.039216 0.364981 0.000206 0.006561 -0.006819 -0.000125 15 O -0.000002 -0.001347 -0.001344 -0.000002 0.000000 0.000000 16 C -0.028574 -0.016557 0.099095 -0.010258 -0.000162 0.000790 17 C -0.010305 0.099185 -0.016539 -0.028566 0.000790 -0.000162 18 H -0.000016 0.000916 -0.010201 -0.004733 -0.000002 0.000776 19 H -0.004749 -0.010234 0.000916 -0.000016 0.000777 -0.000002 20 C 0.000411 -0.000147 -0.001981 0.000628 0.000006 -0.000021 21 O 0.000003 0.000013 -0.000625 0.000156 0.000000 -0.000001 22 C 0.000632 -0.001998 -0.000146 0.000412 -0.000021 0.000006 23 O 0.000156 -0.000623 0.000013 0.000003 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.031811 0.003527 -0.006105 -0.029368 0.000809 0.001709 2 C 0.381316 -0.031110 -0.038416 -0.033535 0.001457 0.001986 3 C -0.033542 0.001460 0.001983 0.381316 -0.031112 -0.038411 4 C -0.029357 0.000808 0.001712 -0.031805 0.003524 -0.006097 5 H 0.005149 -0.000168 -0.000045 -0.000144 0.000013 -0.000004 6 H -0.000144 0.000013 -0.000004 0.005149 -0.000168 -0.000045 7 C 5.081259 0.360094 0.376811 0.321507 -0.026264 -0.032828 8 H 0.360094 0.544423 -0.035937 -0.026269 -0.008524 0.003825 9 H 0.376811 -0.035937 0.572303 -0.032825 0.003828 -0.012210 10 C 0.321507 -0.026269 -0.032825 5.081292 0.360084 0.376803 11 H -0.026264 -0.008524 0.003828 0.360084 0.544442 -0.035943 12 H -0.032828 0.003825 -0.012210 0.376803 -0.035943 0.572309 13 H 0.004807 -0.000129 -0.000103 -0.045519 -0.000899 -0.000810 14 H -0.045510 -0.000900 -0.000810 0.004807 -0.000129 -0.000103 15 O 0.001223 -0.000007 0.000040 0.001217 -0.000002 0.000040 16 C -0.009500 0.000913 0.000118 -0.004646 -0.008237 0.001866 17 C -0.004672 -0.008228 0.001868 -0.009490 0.000914 0.000119 18 H 0.000096 -0.000021 0.000005 0.000907 0.000149 -0.000035 19 H 0.000910 0.000149 -0.000035 0.000096 -0.000021 0.000005 20 C 0.000601 -0.000192 -0.000058 -0.004082 0.007970 0.000185 21 O 0.000025 -0.000013 -0.000001 -0.003709 0.004250 -0.000022 22 C -0.004084 0.007972 0.000185 0.000598 -0.000192 -0.000058 23 O -0.003714 0.004251 -0.000021 0.000025 -0.000014 -0.000001 13 14 15 16 17 18 1 C 0.006559 -0.039216 -0.000002 -0.028574 -0.010305 -0.000016 2 C 0.000205 0.364981 -0.001347 -0.016557 0.099185 0.000916 3 C 0.364985 0.000206 -0.001344 0.099095 -0.016539 -0.010201 4 C -0.039215 0.006561 -0.000002 -0.010258 -0.028566 -0.004733 5 H -0.000125 -0.006819 0.000000 -0.000162 0.000790 -0.000002 6 H -0.006818 -0.000125 0.000000 0.000790 -0.000162 0.000776 7 C 0.004807 -0.045510 0.001223 -0.009500 -0.004672 0.000096 8 H -0.000129 -0.000900 -0.000007 0.000913 -0.008228 -0.000021 9 H -0.000103 -0.000810 0.000040 0.000118 0.001868 0.000005 10 C -0.045519 0.004807 0.001217 -0.004646 -0.009490 0.000907 11 H -0.000899 -0.000129 -0.000002 -0.008237 0.000914 0.000149 12 H -0.000810 -0.000103 0.000040 0.001866 0.000119 -0.000035 13 H 0.562646 -0.000003 0.000042 -0.011804 0.001322 -0.000683 14 H -0.000003 0.562647 0.000042 0.001325 -0.011830 -0.000033 15 O 0.000042 0.000042 8.376209 -0.098222 -0.098228 0.002656 16 C -0.011804 0.001325 -0.098222 5.385477 0.356792 0.365868 17 C 0.001322 -0.011830 -0.098228 0.356792 5.385666 -0.031299 18 H -0.000683 -0.000033 0.002656 0.365868 -0.031299 0.528277 19 H -0.000033 -0.000686 0.002657 -0.031298 0.365868 -0.002776 20 C -0.000328 -0.000007 0.209048 0.327370 -0.029133 -0.029700 21 O 0.002157 0.000000 -0.063849 -0.074050 0.003831 0.000189 22 C -0.000007 -0.000330 0.209114 -0.029130 0.327254 0.004090 23 O 0.000000 0.002165 -0.063850 0.003831 -0.074057 -0.000034 19 20 21 22 23 1 C -0.004749 0.000411 0.000003 0.000632 0.000156 2 C -0.010234 -0.000147 0.000013 -0.001998 -0.000623 3 C 0.000916 -0.001981 -0.000625 -0.000146 0.000013 4 C -0.000016 0.000628 0.000156 0.000412 0.000003 5 H 0.000777 0.000006 0.000000 -0.000021 -0.000001 6 H -0.000002 -0.000021 -0.000001 0.000006 0.000000 7 C 0.000910 0.000601 0.000025 -0.004084 -0.003714 8 H 0.000149 -0.000192 -0.000013 0.007972 0.004251 9 H -0.000035 -0.000058 -0.000001 0.000185 -0.000021 10 C 0.000096 -0.004082 -0.003709 0.000598 0.000025 11 H -0.000021 0.007970 0.004250 -0.000192 -0.000014 12 H 0.000005 0.000185 -0.000022 -0.000058 -0.000001 13 H -0.000033 -0.000328 0.002157 -0.000007 0.000000 14 H -0.000686 -0.000007 0.000000 -0.000330 0.002165 15 O 0.002657 0.209048 -0.063849 0.209114 -0.063850 16 C -0.031298 0.327370 -0.074050 -0.029130 0.003831 17 C 0.365868 -0.029133 0.003831 0.327254 -0.074057 18 H -0.002776 -0.029700 0.000189 0.004090 -0.000034 19 H 0.528300 0.004090 -0.000034 -0.029700 0.000191 20 C 0.004090 4.324123 0.590954 -0.024514 -0.000007 21 O -0.000034 0.590954 7.998477 -0.000008 -0.000030 22 C -0.029700 -0.024514 -0.000008 4.324163 0.590916 23 O 0.000191 -0.000007 -0.000030 0.590916 7.998523 Mulliken charges: 1 1 C -0.099817 2 C -0.129744 3 C -0.129670 4 C -0.099839 5 H 0.142440 6 H 0.142435 7 C -0.312371 8 H 0.184062 9 H 0.167718 10 C -0.312408 11 H 0.184066 12 H 0.167720 13 H 0.163753 14 H 0.163768 15 O -0.475433 16 C -0.221006 17 C -0.221100 18 H 0.175604 19 H 0.175626 20 C 0.624785 21 O -0.457713 22 C 0.624845 23 O -0.457722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042624 2 C 0.034024 3 C 0.034084 4 C 0.042596 7 C 0.039410 10 C 0.039377 15 O -0.475433 16 C -0.045401 17 C -0.045474 20 C 0.624785 21 O -0.457713 22 C 0.624845 23 O -0.457722 APT charges: 1 1 C -0.068517 2 C 0.073205 3 C 0.073565 4 C -0.068634 5 H 0.031964 6 H 0.031955 7 C 0.047712 8 H 0.012528 9 H -0.011322 10 C 0.047601 11 H 0.012546 12 H -0.011306 13 H 0.003917 14 H 0.003957 15 O -0.751467 16 C -0.130198 17 C -0.129561 18 H 0.019760 19 H 0.019657 20 C 1.097096 21 O -0.700681 22 C 1.096794 23 O -0.700570 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036553 2 C 0.077162 3 C 0.077482 4 C -0.036679 7 C 0.048918 10 C 0.048841 15 O -0.751467 16 C -0.110438 17 C -0.109904 20 C 1.097096 21 O -0.700681 22 C 1.096794 23 O -0.700570 Electronic spatial extent (au): = 1897.9106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3056 Y= 0.0001 Z= -1.6307 Tot= 5.5506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4281 YY= -81.7947 ZZ= -68.4213 XY= 0.0018 XZ= 1.7965 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2134 YY= -4.5800 ZZ= 8.7934 XY= 0.0018 XZ= 1.7965 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6124 YYY= 0.0055 ZZZ= 0.8667 XYY= 26.9263 XXY= -0.0046 XXZ= -10.7869 XZZ= -0.2147 YZZ= -0.0009 YYZ= -4.0827 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9107 YYYY= -844.9384 ZZZZ= -410.8375 XXXY= 0.0156 XXXZ= -8.2323 YYYX= 0.0087 YYYZ= 0.0061 ZZZX= -4.2166 ZZZY= 0.0016 XXYY= -374.7246 XXZZ= -253.5961 YYZZ= -189.1801 XXYZ= 0.0002 YYXZ= -0.9447 ZZXY= -0.0012 N-N= 8.141777514851D+02 E-N=-3.055708266791D+03 KE= 6.071044745470D+02 Exact polarizability: 125.201 -0.007 122.745 -4.408 0.004 86.861 Approx polarizability: 224.871 -0.034 242.553 -7.518 0.014 134.563 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.7988 -13.9012 -11.7200 -0.0010 -0.0002 0.0005 Low frequencies --- 3.4033 53.3414 109.0163 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1469543 16.5051464 7.6590906 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -448.7987 53.2226 109.0118 Red. masses -- 7.7845 4.6188 5.9051 Frc consts -- 0.9238 0.0077 0.0413 IR Inten -- 5.4889 0.4094 0.0648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.03 -0.04 -0.09 0.07 0.12 0.09 0.05 2 6 0.33 -0.09 0.18 -0.11 0.04 0.11 0.26 -0.02 0.11 3 6 0.33 0.09 0.18 0.11 0.04 -0.11 -0.26 -0.02 -0.11 4 6 -0.02 0.06 0.03 0.04 -0.09 -0.07 -0.12 0.09 -0.05 5 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 0.21 0.12 0.09 6 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 -0.21 0.12 -0.09 7 6 0.01 0.00 0.02 -0.10 0.19 0.05 0.07 0.01 0.04 8 1 -0.03 -0.01 -0.11 -0.16 0.34 0.04 0.07 -0.06 -0.04 9 1 -0.11 0.03 0.17 -0.18 0.15 0.11 0.02 0.12 0.15 10 6 0.01 0.00 0.02 0.10 0.19 -0.05 -0.07 0.01 -0.04 11 1 -0.03 0.01 -0.11 0.16 0.34 -0.04 -0.07 -0.06 0.04 12 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 -0.02 0.12 -0.15 13 1 0.19 0.07 0.10 0.17 0.04 -0.21 -0.39 -0.03 -0.14 14 1 0.19 -0.07 0.10 -0.17 0.04 0.21 0.39 -0.03 0.14 15 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 16 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 0.05 -0.09 0.00 17 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 -0.05 -0.09 -0.01 18 1 0.12 0.07 0.04 -0.06 0.06 0.04 -0.02 -0.12 -0.05 19 1 0.12 -0.07 0.04 0.06 0.06 -0.04 0.02 -0.12 0.05 20 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 0.08 -0.03 0.04 21 8 0.02 0.00 0.01 0.02 -0.07 0.19 0.24 0.01 0.10 22 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 -0.08 -0.03 -0.04 23 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 -0.24 0.01 -0.10 4 5 6 A A A Frequencies -- 135.7349 161.5745 181.6403 Red. masses -- 8.0320 6.4397 13.9031 Frc consts -- 0.0872 0.0991 0.2703 IR Inten -- 5.7052 0.2087 0.9983 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 2 6 0.16 0.00 0.03 -0.19 0.14 -0.17 -0.06 -0.01 0.01 3 6 0.15 0.00 0.03 0.19 0.14 0.17 -0.06 0.01 0.01 4 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 5 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 6 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 7 6 0.25 0.00 0.05 0.01 0.06 -0.06 -0.11 0.00 0.00 8 1 0.26 0.01 0.10 0.06 0.05 0.07 -0.11 0.01 -0.01 9 1 0.28 0.00 0.01 0.13 0.02 -0.22 -0.12 0.00 0.01 10 6 0.25 0.00 0.05 0.00 0.06 0.06 -0.11 0.00 0.00 11 1 0.26 -0.01 0.10 -0.06 0.05 -0.07 -0.11 -0.01 -0.01 12 1 0.28 0.00 0.01 -0.13 0.02 0.22 -0.12 0.00 0.01 13 1 0.17 0.01 0.04 0.16 0.14 0.17 -0.05 0.01 0.01 14 1 0.17 -0.01 0.04 -0.16 0.14 -0.17 -0.05 -0.01 0.01 15 8 -0.14 0.00 0.01 0.00 -0.05 0.00 0.58 0.00 0.52 16 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.08 17 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.08 18 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 -0.10 -0.01 -0.12 19 1 0.05 0.02 0.17 -0.07 -0.22 0.08 -0.10 0.01 -0.12 20 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 21 8 -0.29 -0.02 -0.18 0.21 -0.05 0.00 -0.18 -0.05 -0.25 22 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 23 8 -0.29 0.02 -0.18 -0.21 -0.05 0.00 -0.18 0.05 -0.25 7 8 9 A A A Frequencies -- 223.5543 238.0154 364.2490 Red. masses -- 1.8674 3.7387 3.1229 Frc consts -- 0.0550 0.1248 0.2441 IR Inten -- 0.0025 2.1622 3.0012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.02 0.22 0.00 0.07 0.08 0.00 0.13 2 6 -0.02 -0.02 0.02 0.07 0.00 -0.09 -0.11 0.02 -0.04 3 6 0.02 -0.02 -0.02 0.07 0.00 -0.09 -0.11 -0.02 -0.04 4 6 0.04 -0.05 0.02 0.22 0.00 0.07 0.08 0.00 0.13 5 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.22 0.01 0.22 6 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 7 6 0.16 0.02 0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 8 1 0.32 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 9 1 0.41 0.22 -0.10 -0.22 0.01 -0.04 0.32 0.00 -0.15 10 6 -0.16 0.02 -0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 11 1 -0.32 -0.14 -0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 12 1 -0.41 0.22 0.10 -0.22 -0.02 -0.04 0.32 0.00 -0.15 13 1 0.07 -0.01 -0.03 0.11 0.00 -0.11 -0.17 -0.03 -0.08 14 1 -0.07 -0.01 0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 15 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 16 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 17 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 18 1 -0.02 0.02 -0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 19 1 0.02 0.02 0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 20 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 21 8 0.00 0.01 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 22 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 23 8 0.00 0.01 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 10 11 12 A A A Frequencies -- 406.8714 414.3554 528.0065 Red. masses -- 9.8369 5.9031 3.6650 Frc consts -- 0.9594 0.5971 0.6020 IR Inten -- 7.9757 0.1983 0.0282 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.08 -0.07 0.00 -0.10 0.21 -0.13 0.03 2 6 -0.06 0.00 -0.05 0.02 0.02 -0.03 -0.01 -0.01 -0.14 3 6 -0.06 0.00 -0.05 -0.02 0.02 0.03 0.01 -0.01 0.14 4 6 0.06 0.00 0.08 0.07 0.00 0.10 -0.21 -0.13 -0.03 5 1 0.18 0.01 0.15 -0.14 0.04 -0.18 0.48 -0.07 0.18 6 1 0.18 -0.01 0.15 0.15 0.04 0.18 -0.48 -0.07 -0.18 7 6 0.04 0.00 -0.03 0.03 0.10 -0.04 0.03 0.12 -0.14 8 1 0.08 0.00 0.08 0.07 0.06 0.00 0.09 0.06 -0.06 9 1 0.12 0.01 -0.11 0.08 0.12 -0.08 0.12 0.08 -0.26 10 6 0.04 0.00 -0.03 -0.03 0.10 0.04 -0.03 0.12 0.14 11 1 0.08 0.00 0.08 -0.06 0.06 0.00 -0.09 0.06 0.06 12 1 0.12 -0.01 -0.11 -0.08 0.12 0.08 -0.12 0.08 0.26 13 1 -0.12 -0.01 -0.10 0.07 0.03 -0.01 0.03 -0.03 -0.07 14 1 -0.12 0.01 -0.10 -0.07 0.03 0.01 -0.03 -0.03 0.07 15 8 -0.21 0.00 0.24 0.00 -0.05 0.00 0.00 0.01 0.00 16 6 -0.18 -0.03 0.09 0.26 0.02 0.26 -0.02 -0.01 0.01 17 6 -0.18 0.03 0.09 -0.26 0.02 -0.26 0.02 -0.01 -0.01 18 1 -0.24 0.01 0.10 0.22 0.15 0.34 0.03 0.02 0.06 19 1 -0.24 -0.01 0.10 -0.22 0.15 -0.34 -0.03 0.02 -0.06 20 6 -0.07 0.02 0.10 0.13 -0.07 0.11 -0.01 0.01 0.02 21 8 0.26 0.23 -0.26 0.03 -0.05 -0.13 -0.01 0.01 0.00 22 6 -0.07 -0.02 0.10 -0.13 -0.07 -0.11 0.01 0.01 -0.02 23 8 0.26 -0.23 -0.26 -0.03 -0.05 0.13 0.01 0.01 0.00 13 14 15 A A A Frequencies -- 559.1679 592.3756 601.4182 Red. masses -- 3.5236 6.2101 4.8694 Frc consts -- 0.6491 1.2839 1.0377 IR Inten -- 0.1517 0.2002 10.0707 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.21 0.15 0.03 -0.18 0.02 0.04 0.07 2 6 -0.13 0.06 0.02 0.01 0.33 0.02 -0.05 0.02 -0.01 3 6 0.13 0.06 -0.02 0.01 -0.33 0.02 0.05 0.02 0.01 4 6 -0.06 0.08 -0.21 0.15 -0.03 -0.18 -0.02 0.04 -0.07 5 1 0.21 -0.04 0.39 0.04 -0.22 -0.08 0.10 0.00 0.16 6 1 -0.21 -0.04 -0.39 0.04 0.22 -0.08 -0.10 0.00 -0.16 7 6 -0.01 -0.11 0.08 -0.06 0.06 0.20 -0.01 -0.02 0.01 8 1 0.06 -0.12 0.27 -0.10 -0.04 -0.03 0.03 -0.03 0.10 9 1 0.18 -0.07 -0.09 -0.14 -0.12 0.20 0.07 -0.01 -0.06 10 6 0.01 -0.11 -0.08 -0.06 -0.06 0.20 0.01 -0.03 -0.01 11 1 -0.06 -0.12 -0.27 -0.10 0.04 -0.03 -0.03 -0.03 -0.10 12 1 -0.18 -0.07 0.09 -0.14 0.12 0.20 -0.07 -0.01 0.06 13 1 0.00 0.05 0.07 0.04 -0.32 0.09 -0.04 0.01 0.00 14 1 0.00 0.05 -0.07 0.04 0.32 0.09 0.04 0.01 0.00 15 8 0.00 -0.05 0.00 0.04 0.00 0.02 0.00 0.13 0.00 16 6 0.00 0.06 0.06 -0.05 0.02 -0.04 0.21 -0.12 -0.04 17 6 0.00 0.06 -0.06 -0.05 -0.02 -0.04 -0.21 -0.12 0.04 18 1 -0.04 0.16 0.13 -0.07 -0.02 -0.09 0.40 -0.33 -0.13 19 1 0.04 0.16 -0.13 -0.07 0.02 -0.09 -0.40 -0.32 0.13 20 6 0.03 -0.04 0.06 -0.06 0.07 -0.05 0.15 0.11 -0.10 21 8 0.04 0.00 -0.06 0.00 0.09 0.02 -0.14 -0.06 0.12 22 6 -0.03 -0.04 -0.06 -0.06 -0.07 -0.05 -0.15 0.11 0.10 23 8 -0.04 0.00 0.06 0.00 -0.09 0.02 0.14 -0.06 -0.12 16 17 18 A A A Frequencies -- 627.5595 708.6736 732.6374 Red. masses -- 9.6928 7.9170 5.8772 Frc consts -- 2.2491 2.3426 1.8586 IR Inten -- 3.0295 26.6751 5.3591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.03 0.05 -0.04 -0.01 -0.04 0.01 -0.02 2 6 0.02 -0.13 0.01 0.03 0.01 -0.01 0.00 -0.04 0.01 3 6 0.02 0.13 0.01 -0.03 0.01 0.01 0.00 0.04 0.01 4 6 -0.06 0.00 0.03 -0.05 -0.04 0.01 -0.04 -0.01 -0.02 5 1 0.04 0.07 0.05 0.07 -0.01 -0.01 0.23 -0.01 0.18 6 1 0.04 -0.07 0.05 -0.07 -0.01 0.01 0.23 0.01 0.18 7 6 0.02 -0.02 -0.07 0.01 0.00 -0.01 0.03 0.01 -0.02 8 1 0.01 0.05 -0.03 -0.02 0.00 -0.09 -0.01 0.06 -0.07 9 1 0.00 0.03 -0.03 -0.06 -0.01 0.05 -0.02 -0.03 0.02 10 6 0.02 0.02 -0.07 -0.01 0.00 0.01 0.03 -0.01 -0.02 11 1 0.01 -0.05 -0.03 0.02 0.00 0.09 -0.01 -0.06 -0.06 12 1 0.01 -0.03 -0.03 0.06 -0.01 -0.05 -0.02 0.03 0.02 13 1 0.13 0.14 0.05 0.15 0.04 0.08 0.22 0.08 0.15 14 1 0.13 -0.14 0.05 -0.16 0.04 -0.08 0.22 -0.08 0.15 15 8 0.21 0.00 -0.12 0.00 -0.11 0.00 0.08 0.00 0.19 16 6 0.00 0.05 0.06 0.13 0.35 -0.15 0.06 0.02 0.07 17 6 0.00 -0.05 0.06 -0.13 0.35 0.15 0.06 -0.02 0.07 18 1 0.25 -0.22 -0.07 -0.01 0.28 -0.26 0.30 0.01 0.16 19 1 0.25 0.22 -0.07 0.01 0.28 0.26 0.30 -0.01 0.16 20 6 -0.03 0.35 -0.07 0.09 -0.04 -0.28 -0.29 -0.07 -0.28 21 8 -0.10 0.36 0.08 0.10 -0.17 -0.01 0.09 -0.03 0.05 22 6 -0.03 -0.35 -0.07 -0.09 -0.04 0.28 -0.28 0.07 -0.28 23 8 -0.10 -0.36 0.08 -0.10 -0.17 0.01 0.09 0.03 0.05 19 20 21 A A A Frequencies -- 744.3623 764.9971 827.1775 Red. masses -- 1.1996 7.0330 1.3149 Frc consts -- 0.3916 2.4250 0.5301 IR Inten -- 54.3694 5.7149 9.2388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.05 0.04 -0.03 -0.03 0.01 0.00 0.00 2 6 0.00 -0.02 0.00 0.03 0.03 0.01 -0.01 -0.06 -0.03 3 6 0.00 0.02 0.00 -0.03 0.03 -0.01 -0.01 0.06 -0.03 4 6 -0.05 -0.01 -0.05 -0.04 -0.03 0.03 0.01 0.00 0.00 5 1 0.37 -0.07 0.30 -0.06 0.02 -0.13 -0.01 0.07 -0.07 6 1 0.37 0.07 0.30 0.06 0.02 0.13 -0.01 -0.07 -0.07 7 6 -0.01 0.01 0.02 0.04 -0.01 0.02 0.05 -0.04 0.06 8 1 0.02 -0.01 0.07 -0.01 -0.02 -0.14 -0.15 0.21 -0.21 9 1 0.04 0.01 -0.03 -0.05 0.00 0.12 -0.24 -0.28 0.25 10 6 -0.01 -0.01 0.02 -0.04 -0.01 -0.02 0.05 0.04 0.06 11 1 0.02 0.01 0.07 0.01 -0.02 0.14 -0.15 -0.21 -0.21 12 1 0.04 -0.01 -0.03 0.05 0.00 -0.12 -0.24 0.28 0.25 13 1 0.38 0.09 0.23 0.14 0.05 0.05 -0.02 0.06 -0.08 14 1 0.37 -0.09 0.23 -0.14 0.05 -0.05 -0.02 -0.06 -0.08 15 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 0.01 -0.02 -0.12 0.03 -0.18 0.02 0.02 -0.01 17 6 -0.01 -0.01 -0.02 0.12 0.03 0.18 0.02 -0.02 -0.01 18 1 -0.19 -0.01 -0.10 -0.30 0.07 -0.23 -0.32 -0.08 -0.22 19 1 -0.19 0.01 -0.10 0.30 0.07 0.23 -0.32 0.08 -0.22 20 6 0.03 0.00 0.03 0.36 0.04 0.26 -0.01 0.00 -0.01 21 8 0.00 0.00 -0.01 -0.07 -0.05 -0.07 0.00 0.00 0.00 22 6 0.03 0.00 0.03 -0.36 0.04 -0.27 -0.01 0.00 -0.01 23 8 0.00 0.00 -0.01 0.07 -0.05 0.07 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.2020 838.7208 873.7392 Red. masses -- 2.4909 1.6053 1.4859 Frc consts -- 1.0311 0.6653 0.6684 IR Inten -- 0.5369 0.6164 8.0373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.05 -0.10 0.04 -0.01 0.02 0.01 0.04 2 6 -0.03 0.10 0.06 -0.02 -0.08 -0.01 0.01 0.02 0.04 3 6 -0.03 -0.09 0.06 0.02 -0.08 0.01 0.01 -0.02 0.04 4 6 -0.05 -0.01 0.05 0.09 0.04 0.01 0.02 -0.01 0.04 5 1 -0.03 -0.04 0.10 0.16 -0.01 0.20 -0.28 0.04 -0.19 6 1 -0.02 0.04 0.11 -0.16 -0.01 -0.19 -0.28 -0.04 -0.19 7 6 0.10 0.16 -0.12 -0.03 0.03 -0.05 -0.02 0.03 -0.05 8 1 -0.08 0.42 -0.31 0.02 0.04 0.09 0.08 -0.10 0.08 9 1 -0.19 -0.13 0.04 0.07 0.03 -0.14 0.11 0.18 -0.12 10 6 0.10 -0.16 -0.12 0.03 0.02 0.05 -0.02 -0.03 -0.05 11 1 -0.08 -0.43 -0.31 -0.02 0.02 -0.10 0.08 0.10 0.08 12 1 -0.18 0.13 0.03 -0.07 0.04 0.15 0.11 -0.18 -0.12 13 1 0.00 -0.07 0.28 -0.50 -0.17 -0.26 0.17 0.01 0.16 14 1 -0.02 0.08 0.26 0.50 -0.17 0.27 0.17 -0.01 0.16 15 8 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.05 0.00 0.06 16 6 -0.01 0.00 0.00 -0.04 0.03 -0.03 0.08 0.02 -0.04 17 6 -0.01 0.00 -0.01 0.04 0.03 0.03 0.07 -0.02 -0.04 18 1 0.04 0.03 0.04 0.10 0.09 0.07 -0.35 -0.10 -0.31 19 1 0.05 -0.04 0.04 -0.10 0.08 -0.07 -0.35 0.10 -0.30 20 6 0.02 0.00 0.02 0.04 0.02 0.00 -0.03 0.01 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 22 6 0.02 0.00 0.02 -0.04 0.02 0.00 -0.03 -0.01 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 25 26 27 A A A Frequencies -- 893.1539 897.7153 910.4947 Red. masses -- 3.7061 3.8716 2.6957 Frc consts -- 1.7419 1.8383 1.3167 IR Inten -- 2.8473 102.2702 16.9650 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 2 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 3 6 0.02 -0.01 0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 4 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 5 1 -0.12 0.01 -0.08 -0.08 -0.12 0.10 0.15 0.21 -0.10 6 1 -0.12 -0.01 -0.08 0.08 -0.12 -0.10 -0.15 0.21 0.10 7 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 8 1 0.04 -0.07 0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 9 1 0.05 0.10 -0.05 0.08 -0.09 -0.24 -0.06 0.16 0.24 10 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 11 1 0.04 0.07 0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 12 1 0.05 -0.11 -0.04 -0.08 -0.09 0.24 0.06 0.16 -0.24 13 1 0.03 -0.01 0.05 -0.09 0.02 -0.13 -0.01 -0.10 0.19 14 1 0.03 0.01 0.05 0.09 0.02 0.13 0.01 -0.10 -0.19 15 8 0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.17 0.00 16 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 17 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 18 1 -0.54 -0.22 -0.11 -0.45 0.00 -0.18 0.16 0.18 0.23 19 1 -0.53 0.22 -0.10 0.47 -0.01 0.19 -0.16 0.18 -0.23 20 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 21 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 22 6 -0.02 0.05 -0.05 0.04 -0.12 -0.03 -0.01 -0.05 0.01 23 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0572 981.1396 985.6937 Red. masses -- 1.4997 1.7816 1.3183 Frc consts -- 0.8093 1.0104 0.7546 IR Inten -- 2.9159 8.9312 1.2052 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.04 -0.04 -0.13 0.01 0.04 0.05 2 6 0.01 0.08 0.04 0.00 0.09 0.00 -0.04 0.03 -0.06 3 6 -0.01 0.08 -0.04 0.00 0.09 0.00 -0.04 -0.03 -0.06 4 6 -0.01 -0.03 -0.01 0.04 -0.04 0.13 0.01 -0.04 0.05 5 1 -0.12 -0.11 -0.03 0.54 -0.12 0.34 -0.23 0.11 -0.16 6 1 0.12 -0.11 0.03 -0.54 -0.12 -0.34 -0.23 -0.11 -0.16 7 6 0.04 -0.02 -0.02 0.01 -0.03 0.07 0.01 -0.05 0.01 8 1 0.01 -0.11 -0.18 -0.03 -0.04 -0.05 -0.02 0.00 -0.02 9 1 -0.04 -0.10 0.03 -0.04 -0.07 0.11 -0.01 -0.18 -0.03 10 6 -0.04 -0.02 0.02 -0.01 -0.03 -0.07 0.01 0.05 0.01 11 1 -0.01 -0.11 0.18 0.03 -0.04 0.05 -0.02 0.00 -0.02 12 1 0.04 -0.10 -0.03 0.04 -0.07 -0.12 -0.01 0.18 -0.03 13 1 -0.05 0.06 -0.15 0.02 0.09 -0.05 0.52 0.06 0.10 14 1 0.06 0.06 0.15 -0.02 0.09 0.05 0.52 -0.06 0.10 15 8 0.00 0.04 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 16 6 -0.08 -0.01 0.01 0.01 0.00 0.01 -0.03 0.01 -0.01 17 6 0.08 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 18 1 0.41 0.22 0.38 -0.05 -0.04 -0.04 0.12 0.17 0.17 19 1 -0.42 0.22 -0.38 0.05 -0.04 0.04 0.12 -0.17 0.18 20 6 0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 21 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 -0.03 0.00 0.04 0.01 0.00 0.00 0.00 0.01 0.01 23 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1023.5800 1026.6496 1054.1835 Red. masses -- 1.6778 2.5300 1.8293 Frc consts -- 1.0357 1.5711 1.1977 IR Inten -- 3.3512 5.1178 5.8406 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.04 0.11 -0.09 -0.05 -0.02 0.01 0.05 2 6 -0.04 0.08 -0.04 -0.06 -0.12 -0.03 -0.08 -0.02 -0.06 3 6 0.04 0.08 0.04 -0.06 0.13 -0.03 0.08 -0.02 0.06 4 6 -0.08 -0.06 0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 5 1 -0.19 0.03 -0.29 -0.08 -0.04 -0.24 -0.05 0.00 0.03 6 1 0.19 0.03 0.29 -0.07 0.04 -0.24 0.05 0.00 -0.03 7 6 -0.05 -0.03 0.07 -0.04 0.14 0.06 0.15 0.01 0.01 8 1 -0.03 -0.02 0.14 -0.04 0.31 0.25 -0.04 0.12 -0.39 9 1 0.04 -0.03 -0.03 0.00 0.14 0.02 -0.22 -0.06 0.36 10 6 0.05 -0.03 -0.07 -0.03 -0.14 0.06 -0.15 0.01 -0.01 11 1 0.03 -0.02 -0.14 -0.04 -0.31 0.25 0.04 0.12 0.39 12 1 -0.04 -0.03 0.03 0.00 -0.14 0.03 0.22 -0.06 -0.36 13 1 -0.47 -0.02 -0.29 -0.04 0.17 0.32 -0.21 -0.07 -0.11 14 1 0.47 -0.01 0.29 -0.03 -0.17 0.33 0.21 -0.07 0.11 15 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.03 0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.03 17 6 -0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 18 1 -0.08 -0.06 -0.10 0.04 0.17 0.14 -0.20 -0.03 -0.07 19 1 0.08 -0.06 0.10 0.05 -0.18 0.14 0.20 -0.03 0.07 20 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.7787 1074.9463 1114.4317 Red. masses -- 1.2659 2.3378 1.7266 Frc consts -- 0.8519 1.5916 1.2634 IR Inten -- 9.0219 17.8876 0.9170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.05 0.10 0.03 2 6 0.01 0.00 0.03 -0.01 0.00 -0.01 0.05 0.01 -0.06 3 6 0.01 0.00 0.03 0.01 0.00 0.01 0.05 -0.01 -0.06 4 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.05 -0.10 0.03 5 1 0.04 0.02 0.03 -0.01 -0.02 0.04 0.14 0.44 -0.07 6 1 0.04 -0.02 0.03 0.01 -0.02 -0.04 0.14 -0.44 -0.07 7 6 0.01 -0.02 -0.02 0.03 0.00 0.00 -0.02 0.11 0.05 8 1 0.02 -0.09 -0.06 -0.01 0.04 -0.08 -0.01 0.15 0.12 9 1 -0.01 0.06 0.03 -0.05 -0.02 0.07 -0.01 0.27 0.11 10 6 0.01 0.02 -0.02 -0.03 0.00 0.00 -0.02 -0.11 0.05 11 1 0.02 0.09 -0.06 0.01 0.04 0.08 -0.01 -0.15 0.12 12 1 -0.01 -0.06 0.03 0.05 -0.02 -0.07 -0.01 -0.27 0.11 13 1 -0.13 -0.03 -0.03 -0.03 -0.01 0.02 0.08 -0.04 -0.35 14 1 -0.13 0.03 -0.03 0.03 -0.01 -0.02 0.08 0.04 -0.35 15 8 0.03 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 16 6 0.02 0.08 -0.02 0.07 0.06 -0.13 0.00 0.00 0.00 17 6 0.02 -0.08 -0.02 -0.07 0.06 0.13 0.00 0.00 0.00 18 1 -0.29 0.56 0.23 0.60 -0.20 -0.14 -0.01 0.02 0.01 19 1 -0.29 -0.56 0.23 -0.60 -0.20 0.14 -0.01 -0.02 0.01 20 6 -0.03 -0.01 0.01 -0.10 -0.08 0.13 0.00 0.00 0.00 21 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 22 6 -0.03 0.01 0.01 0.10 -0.08 -0.13 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4226 1186.6293 1233.3277 Red. masses -- 1.1875 1.0487 1.1280 Frc consts -- 0.9765 0.8700 1.0109 IR Inten -- 0.6803 2.1332 7.9415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.01 0.02 -0.01 0.00 -0.02 0.01 2 6 0.05 0.03 -0.05 -0.02 0.00 0.01 -0.04 -0.01 -0.02 3 6 -0.05 0.03 0.05 -0.02 0.00 0.01 -0.04 0.01 -0.02 4 6 0.02 -0.03 -0.02 0.01 -0.02 -0.01 0.00 0.02 0.01 5 1 -0.17 -0.35 0.15 0.18 0.40 -0.16 -0.08 -0.19 0.07 6 1 0.17 -0.35 -0.15 0.18 -0.40 -0.16 -0.08 0.19 0.07 7 6 -0.01 0.01 0.01 0.01 -0.01 0.00 0.04 0.01 0.00 8 1 -0.01 0.05 0.04 0.05 -0.27 -0.19 0.06 -0.22 -0.21 9 1 0.00 0.11 0.04 -0.02 0.00 0.04 -0.11 0.43 0.36 10 6 0.01 0.01 -0.01 0.01 0.01 0.00 0.04 -0.01 0.00 11 1 0.01 0.05 -0.04 0.05 0.27 -0.19 0.06 0.22 -0.21 12 1 0.00 0.11 -0.04 -0.02 0.00 0.04 -0.11 -0.43 0.36 13 1 -0.28 0.05 0.47 -0.16 0.02 0.36 0.12 0.03 -0.05 14 1 0.28 0.05 -0.46 -0.16 -0.02 0.36 0.12 -0.03 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 18 1 -0.02 0.02 0.01 0.07 -0.06 -0.02 0.07 -0.04 -0.02 19 1 0.02 0.02 -0.01 0.07 0.06 -0.02 0.07 0.04 -0.02 20 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1267.5753 1288.9819 1317.1150 Red. masses -- 7.3464 1.0896 2.0481 Frc consts -- 6.9546 1.0666 2.0934 IR Inten -- 296.3166 1.8923 7.0222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.00 0.00 0.01 -0.05 -0.06 0.05 2 6 0.04 0.01 -0.04 -0.02 0.00 -0.01 0.05 -0.02 -0.10 3 6 0.04 -0.01 -0.04 0.02 0.00 0.01 0.05 0.02 -0.10 4 6 -0.03 0.02 0.01 0.00 0.00 -0.01 -0.05 0.06 0.05 5 1 0.03 0.03 0.02 0.02 0.03 0.00 -0.09 -0.14 0.09 6 1 0.03 -0.03 0.02 -0.02 0.04 0.00 -0.09 0.14 0.09 7 6 -0.02 0.03 0.02 -0.05 0.00 -0.01 -0.01 0.12 0.08 8 1 0.01 -0.04 0.03 0.07 -0.43 -0.16 0.08 -0.42 -0.30 9 1 0.02 -0.27 -0.16 -0.04 0.48 0.21 0.05 -0.28 -0.19 10 6 -0.02 -0.03 0.02 0.05 0.00 0.01 -0.01 -0.12 0.08 11 1 0.01 0.04 0.03 -0.07 -0.43 0.15 0.08 0.42 -0.30 12 1 0.02 0.27 -0.16 0.04 0.48 -0.21 0.05 0.27 -0.19 13 1 -0.10 -0.02 0.08 0.00 -0.01 -0.03 -0.04 0.01 -0.01 14 1 -0.10 0.02 0.08 0.00 -0.01 0.03 -0.04 -0.01 -0.01 15 8 0.18 0.00 -0.18 0.00 0.00 0.00 -0.01 0.00 0.02 16 6 0.13 -0.08 -0.10 0.00 0.00 0.01 0.01 -0.03 0.02 17 6 0.13 0.08 -0.10 0.00 0.00 -0.01 0.01 0.03 0.02 18 1 0.15 -0.21 -0.21 0.01 -0.03 -0.02 -0.12 0.08 0.06 19 1 0.15 0.21 -0.21 -0.01 -0.03 0.02 -0.12 -0.08 0.06 20 6 -0.29 -0.17 0.28 0.00 0.00 0.00 0.02 0.02 -0.04 21 8 0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 22 6 -0.29 0.17 0.28 0.00 0.00 0.00 0.02 -0.02 -0.04 23 8 0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1342.3068 1369.9614 1405.9656 Red. masses -- 1.7267 1.3203 1.5947 Frc consts -- 1.8330 1.4599 1.8572 IR Inten -- 1.3316 1.0243 2.1889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.03 -0.02 -0.01 -0.06 0.00 2 6 -0.01 0.00 0.00 0.02 0.01 -0.03 -0.04 0.04 0.09 3 6 0.01 0.00 0.00 -0.02 0.01 0.03 0.04 0.04 -0.09 4 6 0.01 0.00 0.00 -0.02 0.03 0.02 0.01 -0.06 0.00 5 1 0.02 0.03 0.00 -0.11 -0.24 0.09 0.20 0.38 -0.15 6 1 -0.02 0.03 0.00 0.11 -0.24 -0.09 -0.20 0.38 0.15 7 6 0.00 0.00 0.00 0.01 -0.08 -0.06 0.03 -0.05 -0.09 8 1 0.01 -0.04 -0.01 -0.06 0.34 0.23 -0.01 0.24 0.14 9 1 -0.01 0.03 0.02 -0.04 0.30 0.18 -0.05 0.19 0.11 10 6 0.00 0.00 0.00 -0.01 -0.08 0.06 -0.03 -0.05 0.09 11 1 -0.01 -0.04 0.01 0.06 0.34 -0.23 0.01 0.24 -0.14 12 1 0.01 0.03 -0.02 0.04 0.30 -0.18 0.05 0.19 -0.11 13 1 0.00 0.00 -0.02 0.16 0.01 -0.29 -0.20 0.05 0.30 14 1 0.00 0.00 0.02 -0.16 0.01 0.29 0.20 0.05 -0.30 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 0.58 0.26 0.00 0.01 0.00 0.02 0.00 0.01 19 1 0.23 0.58 -0.26 0.00 0.01 0.00 -0.02 0.00 -0.01 20 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.0505 1479.2619 1523.9898 Red. masses -- 2.9866 1.9510 1.1306 Frc consts -- 3.5986 2.5154 1.5471 IR Inten -- 19.6418 3.0712 8.9487 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.02 0.03 -0.08 -0.04 0.03 0.02 -0.02 2 6 -0.01 -0.06 0.07 -0.09 -0.01 0.13 -0.02 -0.01 0.01 3 6 -0.01 0.06 0.07 -0.09 0.01 0.13 0.02 -0.01 -0.01 4 6 0.03 -0.07 -0.02 0.03 0.08 -0.04 -0.03 0.02 0.02 5 1 -0.07 -0.10 0.02 0.18 0.20 -0.16 -0.02 -0.09 0.02 6 1 -0.07 0.10 0.02 0.18 -0.20 -0.16 0.02 -0.09 -0.02 7 6 -0.01 0.07 0.01 0.01 0.04 -0.02 0.01 0.04 -0.04 8 1 0.06 -0.20 -0.13 0.05 -0.15 -0.14 0.25 -0.22 0.38 9 1 0.02 -0.23 -0.16 0.00 -0.12 -0.09 -0.35 -0.23 0.23 10 6 -0.01 -0.07 0.01 0.01 -0.04 -0.02 -0.01 0.04 0.04 11 1 0.06 0.20 -0.13 0.05 0.15 -0.14 -0.25 -0.22 -0.38 12 1 0.02 0.23 -0.16 0.00 0.12 -0.09 0.35 -0.23 -0.23 13 1 0.03 0.03 -0.27 0.30 0.01 -0.44 -0.02 -0.01 0.03 14 1 0.03 -0.03 -0.27 0.30 -0.01 -0.44 0.02 -0.01 -0.03 15 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 17 6 -0.05 -0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 18 1 0.32 -0.17 -0.22 -0.07 0.03 0.06 0.00 0.00 0.00 19 1 0.32 0.17 -0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 20 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 22 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.7039 1557.5907 1589.2439 Red. masses -- 1.8612 1.6766 3.1770 Frc consts -- 2.5861 2.3965 4.7277 IR Inten -- 8.5965 0.7867 10.4859 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.15 -0.03 0.04 0.13 -0.03 -0.14 -0.11 0.14 2 6 -0.02 -0.05 0.02 -0.02 -0.05 0.03 0.13 0.07 -0.15 3 6 -0.02 0.05 0.02 -0.02 0.05 0.03 -0.13 0.07 0.15 4 6 0.04 -0.15 -0.03 0.04 -0.13 -0.03 0.14 -0.11 -0.14 5 1 -0.12 -0.15 0.08 -0.10 -0.13 0.06 0.09 0.42 -0.04 6 1 -0.12 0.15 0.08 -0.10 0.13 0.06 -0.09 0.42 0.04 7 6 0.01 0.05 -0.04 -0.01 0.00 0.05 -0.02 0.00 0.02 8 1 0.23 -0.24 0.31 -0.21 0.13 -0.42 0.09 -0.04 0.28 9 1 -0.31 -0.26 0.18 0.32 0.15 -0.25 -0.15 -0.10 0.11 10 6 0.01 -0.05 -0.04 -0.01 0.00 0.05 0.02 0.00 -0.02 11 1 0.23 0.24 0.31 -0.21 -0.13 -0.42 -0.09 -0.04 -0.28 12 1 -0.31 0.26 0.18 0.32 -0.15 -0.25 0.15 -0.10 -0.11 13 1 -0.06 0.05 0.03 -0.04 0.06 0.02 0.13 0.09 -0.23 14 1 -0.06 -0.05 0.03 -0.04 -0.06 0.02 -0.13 0.09 0.23 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.08 -0.01 0.00 -0.07 -0.01 -0.01 0.00 0.00 17 6 0.00 0.08 -0.01 0.00 0.07 -0.01 0.01 0.00 0.00 18 1 -0.04 0.03 0.08 -0.02 0.02 0.06 0.02 -0.01 0.00 19 1 -0.04 -0.03 0.08 -0.02 -0.02 0.06 -0.02 -0.01 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.9226 1905.2681 3035.2635 Red. masses -- 12.7125 12.5295 1.0748 Frc consts -- 25.5494 26.7976 5.8340 IR Inten -- 555.1302 253.7681 11.6366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 8 1 0.01 0.02 0.03 -0.01 0.03 0.02 0.11 0.04 -0.02 9 1 -0.02 0.00 0.02 -0.01 0.02 0.01 -0.48 0.21 -0.45 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 11 1 -0.01 0.02 -0.03 -0.01 -0.03 0.02 -0.11 0.04 0.02 12 1 0.02 0.00 -0.02 -0.01 -0.02 0.01 0.48 0.22 0.45 13 1 -0.04 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 14 1 0.04 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 16 6 0.03 -0.05 -0.03 -0.03 0.04 0.02 0.00 0.00 0.00 17 6 -0.03 -0.05 0.03 -0.03 -0.04 0.02 0.00 0.00 0.00 18 1 -0.04 0.11 0.05 0.06 -0.12 -0.03 0.00 0.00 0.00 19 1 0.04 0.11 -0.05 0.06 0.12 -0.03 0.00 0.00 0.00 20 6 -0.23 0.50 0.17 0.21 -0.53 -0.15 0.00 0.00 0.00 21 8 0.13 -0.34 -0.09 -0.12 0.32 0.08 0.00 0.00 0.00 22 6 0.23 0.50 -0.17 0.21 0.53 -0.15 0.00 0.00 0.00 23 8 -0.13 -0.34 0.09 -0.12 -0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4259 3102.2757 3115.5398 Red. masses -- 1.0708 1.0903 1.0929 Frc consts -- 5.8782 6.1824 6.2505 IR Inten -- 28.7677 3.3908 9.6718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 8 1 -0.17 -0.06 0.04 0.61 0.25 -0.21 0.60 0.25 -0.21 9 1 0.48 -0.21 0.44 0.06 -0.04 0.07 0.11 -0.06 0.12 10 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 11 1 -0.17 0.06 0.04 -0.62 0.25 0.21 0.60 -0.24 -0.21 12 1 0.47 0.21 0.44 -0.06 -0.04 -0.07 0.11 0.06 0.12 13 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7388 3184.8072 3195.2513 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5729 IR Inten -- 1.0121 7.1970 15.7621 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.02 -0.02 -0.03 0.01 -0.01 -0.02 2 6 0.00 0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 3 6 0.00 0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 4 6 -0.03 -0.03 0.04 0.02 0.02 -0.03 -0.01 -0.01 0.02 5 1 -0.32 0.32 0.46 -0.24 0.24 0.34 -0.15 0.14 0.21 6 1 0.32 0.32 -0.46 -0.24 -0.24 0.35 0.15 0.14 -0.21 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 1 0.03 -0.29 0.03 -0.06 0.51 -0.05 -0.08 0.63 -0.06 14 1 -0.03 -0.29 -0.03 -0.06 -0.50 -0.05 0.08 0.64 0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.7810 3266.1740 3279.2902 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6271 6.8491 6.9617 IR Inten -- 13.3950 1.4684 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.48 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 14 1 -0.06 -0.48 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.03 -0.05 -0.02 -0.04 0.05 17 6 0.00 0.00 0.00 -0.02 0.04 0.05 -0.02 0.04 0.05 18 1 0.00 0.00 0.00 -0.20 -0.41 0.53 0.20 0.42 -0.53 19 1 0.00 0.00 0.00 0.20 -0.42 -0.54 0.20 -0.42 -0.53 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.058342104.238862731.90253 X 1.00000 0.00001 0.00014 Y -0.00001 1.00000 0.00001 Z -0.00014 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05740 0.04116 0.03170 Rotational constants (GHZ): 1.19594 0.85767 0.66062 1 imaginary frequencies ignored. Zero-point vibrational energy 475999.8 (Joules/Mol) 113.76669 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.58 156.84 195.29 232.47 261.34 (Kelvin) 321.64 342.45 524.07 585.40 596.16 759.68 804.52 852.30 865.31 902.92 1019.62 1054.10 1070.97 1100.66 1190.12 1205.98 1206.73 1257.11 1285.05 1291.61 1310.00 1376.99 1411.64 1418.19 1472.70 1477.12 1516.73 1537.73 1546.61 1603.42 1699.80 1707.29 1774.48 1823.76 1854.56 1895.03 1931.28 1971.07 2022.87 2057.52 2128.33 2192.68 2209.53 2241.02 2286.56 2657.31 2741.25 4367.06 4391.75 4463.48 4482.56 4566.30 4582.22 4597.25 4606.64 4699.29 4718.16 Zero-point correction= 0.181299 (Hartree/Particle) Thermal correction to Energy= 0.191649 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145047 Sum of electronic and zero-point Energies= -612.498012 Sum of electronic and thermal Energies= -612.487661 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534264 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.804 100.070 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.843 28.092 Vibration 1 0.596 1.976 4.694 Vibration 2 0.606 1.942 3.286 Vibration 3 0.614 1.918 2.863 Vibration 4 0.622 1.890 2.531 Vibration 5 0.630 1.865 2.311 Vibration 6 0.649 1.805 1.930 Vibration 7 0.656 1.782 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.911 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.191917D-66 -66.716888 -153.621311 Total V=0 0.472687D+17 16.674573 38.394624 Vib (Bot) 0.194902D-80 -80.710183 -185.842064 Vib (Bot) 1 0.388287D+01 0.589153 1.356574 Vib (Bot) 2 0.187920D+01 0.273972 0.630844 Vib (Bot) 3 0.149973D+01 0.176014 0.405288 Vib (Bot) 4 0.125061D+01 0.097123 0.223635 Vib (Bot) 5 0.110513D+01 0.043415 0.099966 Vib (Bot) 6 0.883486D+00 -0.053800 -0.123880 Vib (Bot) 7 0.824558D+00 -0.083779 -0.192908 Vib (Bot) 8 0.501772D+00 -0.299493 -0.689609 Vib (Bot) 9 0.435851D+00 -0.360662 -0.830454 Vib (Bot) 10 0.425586D+00 -0.371012 -0.854288 Vib (Bot) 11 0.303454D+00 -0.517907 -1.192525 Vib (Bot) 12 0.278178D+00 -0.555677 -1.279493 Vib (Bot) 13 0.254044D+00 -0.595091 -1.370248 Vib (Bot) 14 0.247917D+00 -0.605693 -1.394660 Vib (V=0) 0.480041D+03 2.681278 6.173871 Vib (V=0) 1 0.441493D+01 0.644924 1.484992 Vib (V=0) 2 0.244458D+01 0.388204 0.893872 Vib (V=0) 3 0.208089D+01 0.318248 0.732794 Vib (V=0) 4 0.184686D+01 0.266434 0.613488 Vib (V=0) 5 0.171298D+01 0.233752 0.538234 Vib (V=0) 6 0.151516D+01 0.180458 0.415520 Vib (V=0) 7 0.146431D+01 0.165633 0.381385 Vib (V=0) 8 0.120836D+01 0.082197 0.189265 Vib (V=0) 9 0.116330D+01 0.065692 0.151260 Vib (V=0) 10 0.115660D+01 0.063183 0.145485 Vib (V=0) 11 0.108488D+01 0.035382 0.081469 Vib (V=0) 12 0.107217D+01 0.030265 0.069688 Vib (V=0) 13 0.106084D+01 0.025649 0.059058 Vib (V=0) 14 0.105809D+01 0.024522 0.056464 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105434D+07 6.022980 13.868423 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010328 -0.000040983 0.000022125 2 6 -0.000039200 -0.000000819 -0.000055767 3 6 -0.000053752 0.000003070 -0.000040528 4 6 -0.000009810 0.000035189 0.000020414 5 1 -0.000003480 0.000002294 -0.000000324 6 1 0.000002848 0.000007124 -0.000000678 7 6 0.000017254 0.000009010 0.000019889 8 1 0.000000744 -0.000002071 -0.000000863 9 1 0.000005606 0.000004418 0.000001648 10 6 0.000029607 -0.000003885 0.000016473 11 1 0.000002147 -0.000006161 0.000002256 12 1 0.000005757 -0.000001502 -0.000001263 13 1 0.000015800 -0.000000101 -0.000003770 14 1 0.000010810 -0.000003839 0.000007430 15 8 -0.000001528 0.000012298 -0.000007550 16 6 0.000023527 -0.000052092 0.000021315 17 6 0.000021710 0.000036206 -0.000010966 18 1 -0.000009907 -0.000001709 -0.000010687 19 1 -0.000005923 0.000004011 -0.000002414 20 6 -0.000004395 -0.000021575 -0.000000751 21 8 -0.000001645 0.000005724 0.000011611 22 6 0.000006533 0.000015039 0.000011237 23 8 -0.000002376 0.000000355 0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055767 RMS 0.000018253 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036409 RMS 0.000007499 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02460 0.00152 0.00273 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02285 0.02598 0.02791 0.03147 Eigenvalues --- 0.03372 0.03925 0.03995 0.04049 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05189 0.05816 Eigenvalues --- 0.06220 0.07299 0.07360 0.08267 0.08860 Eigenvalues --- 0.09451 0.10770 0.11293 0.11882 0.11936 Eigenvalues --- 0.13452 0.14328 0.17469 0.19092 0.23430 Eigenvalues --- 0.24003 0.25084 0.25558 0.26357 0.27714 Eigenvalues --- 0.28978 0.32630 0.33004 0.33403 0.34287 Eigenvalues --- 0.34290 0.34510 0.35676 0.35821 0.35944 Eigenvalues --- 0.35994 0.37651 0.37710 0.40588 0.41684 Eigenvalues --- 0.44482 0.90757 0.91723 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D71 D1 1 0.56505 0.56481 0.14566 -0.14559 0.13618 D29 D13 D35 D4 D30 1 -0.13614 -0.12924 0.12922 0.12459 -0.12456 Angle between quadratic step and forces= 76.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021056 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62954 -0.00003 0.00000 -0.00016 -0.00016 2.62938 R2 2.65195 0.00003 0.00000 0.00017 0.00017 2.65213 R3 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05545 R4 2.86200 0.00002 0.00000 0.00005 0.00005 2.86205 R5 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R6 4.32713 -0.00001 0.00000 0.00143 0.00143 4.32856 R7 2.62947 -0.00003 0.00000 -0.00009 -0.00009 2.62938 R8 2.86199 0.00001 0.00000 0.00006 0.00006 2.86205 R9 2.05501 0.00000 0.00000 0.00000 0.00000 2.05500 R10 4.32877 -0.00001 0.00000 -0.00023 -0.00023 4.32854 R11 2.05544 0.00000 0.00000 0.00002 0.00002 2.05545 R12 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R13 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R14 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R15 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R16 2.07479 0.00000 0.00000 -0.00001 -0.00001 2.07479 R17 2.64608 -0.00002 0.00000 -0.00014 -0.00014 2.64594 R18 2.64589 -0.00001 0.00000 0.00005 0.00005 2.64595 R19 2.64189 -0.00004 0.00000 -0.00023 -0.00023 2.64165 R20 2.04111 0.00000 0.00000 0.00002 0.00002 2.04113 R21 2.79562 0.00000 0.00000 0.00008 0.00008 2.79571 R22 2.04115 0.00000 0.00000 -0.00001 -0.00001 2.04113 R23 2.79576 0.00000 0.00000 -0.00006 -0.00006 2.79571 R24 2.27171 0.00001 0.00000 0.00001 0.00001 2.27172 R25 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.06949 0.00000 0.00000 0.00005 0.00005 2.06954 A2 2.09747 0.00000 0.00000 0.00002 0.00002 2.09749 A3 2.08832 0.00000 0.00000 -0.00007 -0.00007 2.08825 A4 2.08275 -0.00001 0.00000 -0.00005 -0.00005 2.08270 A5 2.08811 0.00000 0.00000 0.00006 0.00006 2.08817 A6 1.65458 -0.00001 0.00000 -0.00021 -0.00021 1.65437 A7 2.02650 0.00000 0.00000 0.00002 0.00002 2.02652 A8 1.73076 0.00001 0.00000 -0.00005 -0.00005 1.73072 A9 1.71650 0.00001 0.00000 0.00020 0.00020 1.71670 A10 2.08290 -0.00001 0.00000 -0.00020 -0.00020 2.08270 A11 2.08825 0.00000 0.00000 -0.00008 -0.00008 2.08817 A12 1.65433 -0.00001 0.00000 0.00004 0.00004 1.65437 A13 2.02643 0.00001 0.00000 0.00009 0.00009 2.02652 A14 1.73039 0.00001 0.00000 0.00033 0.00033 1.73072 A15 1.71662 0.00001 0.00000 0.00007 0.00007 1.71669 A16 2.06951 0.00000 0.00000 0.00003 0.00003 2.06954 A17 2.08827 0.00000 0.00000 -0.00002 -0.00002 2.08825 A18 2.09750 -0.00001 0.00000 -0.00001 -0.00001 2.09749 A19 1.93411 0.00000 0.00000 -0.00003 -0.00003 1.93408 A20 1.85774 0.00000 0.00000 0.00000 0.00000 1.85773 A21 1.96952 0.00000 0.00000 0.00004 0.00004 1.96957 A22 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A23 1.94925 0.00000 0.00000 0.00000 0.00000 1.94925 A24 1.90621 0.00000 0.00000 -0.00003 -0.00003 1.90618 A25 1.96953 0.00000 0.00000 0.00003 0.00003 1.96957 A26 1.93402 0.00000 0.00000 0.00006 0.00006 1.93408 A27 1.85779 0.00000 0.00000 -0.00006 -0.00006 1.85773 A28 1.94935 -0.00001 0.00000 -0.00009 -0.00009 1.94925 A29 1.90617 0.00000 0.00000 0.00001 0.00001 1.90618 A30 1.83982 0.00000 0.00000 0.00005 0.00005 1.83987 A31 1.89920 -0.00001 0.00000 -0.00001 -0.00001 1.89919 A32 1.86664 0.00001 0.00000 0.00023 0.00023 1.86687 A33 1.58848 0.00000 0.00000 0.00008 0.00008 1.58856 A34 1.73326 -0.00001 0.00000 -0.00024 -0.00024 1.73302 A35 2.20587 0.00000 0.00000 -0.00004 -0.00004 2.20583 A36 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A37 2.08131 0.00000 0.00000 -0.00002 -0.00002 2.08129 A38 1.86707 0.00000 0.00000 -0.00020 -0.00020 1.86687 A39 1.58872 0.00000 0.00000 -0.00017 -0.00017 1.58855 A40 1.73325 0.00000 0.00000 -0.00023 -0.00023 1.73303 A41 2.20570 0.00000 0.00000 0.00013 0.00013 2.20583 A42 1.87248 0.00000 0.00000 0.00004 0.00004 1.87252 A43 2.08115 0.00000 0.00000 0.00014 0.00014 2.08129 A44 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A45 2.12038 -0.00001 0.00000 0.00003 0.00003 2.12041 A46 2.27667 0.00000 0.00000 -0.00003 -0.00003 2.27664 A47 1.88594 0.00001 0.00000 0.00000 0.00000 1.88594 A48 2.12045 0.00000 0.00000 -0.00004 -0.00004 2.12041 A49 2.27660 0.00000 0.00000 0.00005 0.00005 2.27664 D1 -0.62130 -0.00001 0.00000 0.00010 0.00010 -0.62120 D2 2.97005 0.00000 0.00000 0.00003 0.00003 2.97008 D3 1.18213 0.00000 0.00000 -0.00009 -0.00009 1.18205 D4 2.77269 -0.00001 0.00000 0.00013 0.00013 2.77282 D5 0.08085 0.00000 0.00000 0.00006 0.00006 0.08091 D6 -1.70706 0.00000 0.00000 -0.00006 -0.00006 -1.70712 D7 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D8 -2.89047 0.00000 0.00000 -0.00006 -0.00006 -2.89053 D9 2.89063 0.00000 0.00000 -0.00010 -0.00010 2.89053 D10 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D11 2.78896 0.00001 0.00000 -0.00029 -0.00029 2.78867 D12 -1.50239 0.00001 0.00000 -0.00029 -0.00029 -1.50268 D13 0.58822 0.00001 0.00000 -0.00030 -0.00030 0.58792 D14 -0.78696 -0.00001 0.00000 -0.00021 -0.00021 -0.78717 D15 1.20487 -0.00001 0.00000 -0.00021 -0.00021 1.20466 D16 -2.98770 0.00000 0.00000 -0.00022 -0.00022 -2.98793 D17 1.02914 0.00001 0.00000 0.00000 0.00000 1.02914 D18 3.02097 0.00001 0.00000 0.00000 0.00000 3.02097 D19 -1.17160 0.00001 0.00000 -0.00002 -0.00002 -1.17162 D20 -1.01526 0.00000 0.00000 -0.00001 -0.00001 -1.01527 D21 1.23156 0.00000 0.00000 0.00001 0.00001 1.23156 D22 -2.95952 0.00001 0.00000 0.00009 0.00009 -2.95943 D23 1.09248 -0.00001 0.00000 -0.00012 -0.00012 1.09236 D24 -2.94389 -0.00001 0.00000 -0.00010 -0.00010 -2.94399 D25 -0.85178 0.00000 0.00000 -0.00002 -0.00002 -0.85180 D26 -3.12581 0.00000 0.00000 -0.00006 -0.00006 -3.12587 D27 -0.87900 0.00000 0.00000 -0.00004 -0.00004 -0.87904 D28 1.21311 0.00000 0.00000 0.00004 0.00004 1.21316 D29 0.62096 0.00001 0.00000 0.00024 0.00024 0.62120 D30 -2.77304 0.00001 0.00000 0.00022 0.00022 -2.77282 D31 -2.96986 0.00000 0.00000 -0.00023 -0.00023 -2.97008 D32 -0.08067 0.00000 0.00000 -0.00025 -0.00025 -0.08092 D33 -1.18192 0.00000 0.00000 -0.00013 -0.00013 -1.18205 D34 1.70727 0.00000 0.00000 -0.00015 -0.00015 1.70711 D35 -0.58750 -0.00001 0.00000 -0.00042 -0.00042 -0.58792 D36 -2.78831 0.00000 0.00000 -0.00037 -0.00037 -2.78868 D37 1.50310 -0.00001 0.00000 -0.00043 -0.00043 1.50268 D38 2.98786 0.00000 0.00000 0.00006 0.00006 2.98793 D39 0.78705 0.00001 0.00000 0.00012 0.00012 0.78717 D40 -1.20472 0.00001 0.00000 0.00006 0.00006 -1.20466 D41 1.17184 -0.00002 0.00000 -0.00022 -0.00022 1.17162 D42 -1.02897 -0.00001 0.00000 -0.00017 -0.00017 -1.02914 D43 -3.02074 -0.00001 0.00000 -0.00023 -0.00023 -3.02097 D44 1.01533 0.00000 0.00000 -0.00004 -0.00004 1.01528 D45 -1.23146 0.00000 0.00000 -0.00010 -0.00010 -1.23155 D46 2.95950 0.00000 0.00000 -0.00006 -0.00006 2.95944 D47 -1.09244 0.00001 0.00000 0.00009 0.00009 -1.09234 D48 2.94396 0.00001 0.00000 0.00004 0.00004 2.94401 D49 0.85173 0.00001 0.00000 0.00008 0.00008 0.85181 D50 3.12598 0.00000 0.00000 -0.00010 -0.00010 3.12589 D51 0.87920 0.00000 0.00000 -0.00015 -0.00015 0.87905 D52 -1.21303 0.00000 0.00000 -0.00012 -0.00012 -1.21314 D53 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D54 2.19213 0.00000 0.00000 0.00047 0.00047 2.19260 D55 -2.06294 0.00000 0.00000 0.00049 0.00049 -2.06245 D56 -2.19304 0.00000 0.00000 0.00044 0.00044 -2.19259 D57 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00001 D58 2.02765 0.00000 0.00000 0.00049 0.00049 2.02813 D59 2.06202 0.00000 0.00000 0.00044 0.00044 2.06246 D60 -2.02860 0.00000 0.00000 0.00047 0.00047 -2.02812 D61 -0.00049 0.00000 0.00000 0.00049 0.00049 0.00000 D62 -0.12253 0.00000 0.00000 0.00020 0.00020 -0.12233 D63 3.03826 0.00000 0.00000 0.00025 0.00025 3.03852 D64 0.12259 0.00000 0.00000 -0.00026 -0.00026 0.12233 D65 -3.03837 0.00000 0.00000 -0.00015 -0.00015 -3.03852 D66 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D67 -1.82161 -0.00001 0.00000 0.00036 0.00036 -1.82124 D68 1.84633 0.00000 0.00000 -0.00029 -0.00029 1.84604 D69 1.82092 0.00001 0.00000 0.00032 0.00032 1.82124 D70 -0.00065 0.00000 0.00000 0.00065 0.00065 0.00000 D71 -2.61589 0.00000 0.00000 0.00000 0.00000 -2.61590 D72 -1.84626 0.00000 0.00000 0.00021 0.00021 -1.84605 D73 2.61536 0.00000 0.00000 0.00054 0.00054 2.61590 D74 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D75 -1.86503 -0.00001 0.00000 -0.00020 -0.00020 -1.86523 D76 1.25505 -0.00001 0.00000 -0.00026 -0.00026 1.25479 D77 0.07449 0.00000 0.00000 -0.00004 -0.00004 0.07445 D78 -3.08861 0.00000 0.00000 -0.00010 -0.00010 -3.08872 D79 2.73479 0.00000 0.00000 -0.00015 -0.00015 2.73464 D80 -0.42831 0.00000 0.00000 -0.00021 -0.00021 -0.42852 D81 1.86529 0.00000 0.00000 -0.00006 -0.00006 1.86523 D82 -1.25460 0.00000 0.00000 -0.00019 -0.00019 -1.25479 D83 -0.07468 0.00000 0.00000 0.00024 0.00024 -0.07445 D84 3.08861 0.00000 0.00000 0.00011 0.00011 3.08872 D85 -2.73428 0.00000 0.00000 -0.00036 -0.00036 -2.73464 D86 0.42901 0.00000 0.00000 -0.00049 -0.00049 0.42852 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.206959D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4034 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3915 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5145 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,16) 2.2907 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0935 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0979 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5584 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0935 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0979 -DE/DX = 0.0 ! ! R17 R(15,20) 1.4002 -DE/DX = 0.0 ! ! R18 R(15,22) 1.4001 -DE/DX = 0.0 ! ! R19 R(16,17) 1.398 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(16,20) 1.4794 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0801 -DE/DX = 0.0 ! ! R23 R(17,22) 1.4795 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2021 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5728 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1765 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.652 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.3325 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.64 -DE/DX = 0.0 ! ! A6 A(1,2,17) 94.8004 -DE/DX = 0.0 ! ! A7 A(7,2,14) 116.11 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.1655 -DE/DX = 0.0 ! ! A9 A(14,2,17) 98.348 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.3414 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.6476 -DE/DX = 0.0 ! ! A12 A(4,3,16) 94.7861 -DE/DX = 0.0 ! ! A13 A(10,3,13) 116.1061 -DE/DX = 0.0 ! ! A14 A(10,3,16) 99.1441 -DE/DX = 0.0 ! ! A15 A(13,3,16) 98.3551 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5742 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.649 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.178 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.8162 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.4405 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8453 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.4162 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.6838 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2177 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.846 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.8112 -DE/DX = 0.0 ! ! A27 A(3,10,12) 106.4436 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.6893 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.2154 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.4138 -DE/DX = 0.0 ! ! A31 A(20,15,22) 108.8162 -DE/DX = 0.0 ! ! A32 A(3,16,17) 106.9506 -DE/DX = 0.0 ! ! A33 A(3,16,18) 91.013 -DE/DX = 0.0 ! ! A34 A(3,16,20) 99.3087 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.3871 -DE/DX = 0.0 ! ! A36 A(17,16,20) 107.2872 -DE/DX = 0.0 ! ! A37 A(18,16,20) 119.2505 -DE/DX = 0.0 ! ! A38 A(2,17,16) 106.9752 -DE/DX = 0.0 ! ! A39 A(2,17,19) 91.0272 -DE/DX = 0.0 ! ! A40 A(2,17,22) 99.3081 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.3772 -DE/DX = 0.0 ! ! A42 A(16,17,22) 107.2854 -DE/DX = 0.0 ! ! A43 A(19,17,22) 119.2411 -DE/DX = 0.0 ! ! A44 A(15,20,16) 108.0563 -DE/DX = 0.0 ! ! A45 A(15,20,21) 121.4889 -DE/DX = 0.0 ! ! A46 A(16,20,21) 130.4436 -DE/DX = 0.0 ! ! A47 A(15,22,17) 108.0565 -DE/DX = 0.0 ! ! A48 A(15,22,23) 121.4928 -DE/DX = 0.0 ! ! A49 A(17,22,23) 130.4393 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -35.5978 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 170.1712 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 67.7313 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 158.8633 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 4.6324 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -97.8076 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0047 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.6118 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.6212 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0047 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 159.7957 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -86.0809 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 33.7023 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.0895 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.034 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -171.1829 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 58.9656 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.089 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -67.1278 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) -58.1699 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) 70.563 -DE/DX = 0.0 ! ! D22 D(1,2,17,22) -169.5679 -DE/DX = 0.0 ! ! D23 D(7,2,17,16) 62.5945 -DE/DX = 0.0 ! ! D24 D(7,2,17,19) -168.6726 -DE/DX = 0.0 ! ! D25 D(7,2,17,22) -48.8035 -DE/DX = 0.0 ! ! D26 D(14,2,17,16) -179.0957 -DE/DX = 0.0 ! ! D27 D(14,2,17,19) -50.3629 -DE/DX = 0.0 ! ! D28 D(14,2,17,22) 69.5063 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 35.5785 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -158.8833 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -170.1604 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -4.6222 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) -67.7191 -DE/DX = 0.0 ! ! D34 D(16,3,4,6) 97.8191 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -33.6613 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -159.7586 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 86.1215 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 171.192 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.0947 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.0252 -DE/DX = 0.0 ! ! D41 D(16,3,10,7) 67.1415 -DE/DX = 0.0 ! ! D42 D(16,3,10,11) -58.9558 -DE/DX = 0.0 ! ! D43 D(16,3,10,12) -173.0756 -DE/DX = 0.0 ! ! D44 D(4,3,16,17) 58.1739 -DE/DX = 0.0 ! ! D45 D(4,3,16,18) -70.5572 -DE/DX = 0.0 ! ! D46 D(4,3,16,20) 169.5668 -DE/DX = 0.0 ! ! D47 D(10,3,16,17) -62.5921 -DE/DX = 0.0 ! ! D48 D(10,3,16,18) 168.6768 -DE/DX = 0.0 ! ! D49 D(10,3,16,20) 48.8007 -DE/DX = 0.0 ! ! D50 D(13,3,16,17) 179.1057 -DE/DX = 0.0 ! ! D51 D(13,3,16,18) 50.3746 -DE/DX = 0.0 ! ! D52 D(13,3,16,20) -69.5014 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.025 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 125.5999 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -118.1979 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -125.6517 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0267 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.1755 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 118.1449 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2301 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0279 -DE/DX = 0.0 ! ! D62 D(22,15,20,16) -7.0203 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) 174.0797 -DE/DX = 0.0 ! ! D64 D(20,15,22,17) 7.0241 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) -174.0857 -DE/DX = 0.0 ! ! D66 D(3,16,17,2) -0.0023 -DE/DX = 0.0 ! ! D67 D(3,16,17,19) -104.3703 -DE/DX = 0.0 ! ! D68 D(3,16,17,22) 105.7871 -DE/DX = 0.0 ! ! D69 D(18,16,17,2) 104.3309 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) -0.0371 -DE/DX = 0.0 ! ! D71 D(18,16,17,22) -149.8797 -DE/DX = 0.0 ! ! D72 D(20,16,17,2) -105.7829 -DE/DX = 0.0 ! ! D73 D(20,16,17,19) 149.8491 -DE/DX = 0.0 ! ! D74 D(20,16,17,22) 0.0064 -DE/DX = 0.0 ! ! D75 D(3,16,20,15) -106.8583 -DE/DX = 0.0 ! ! D76 D(3,16,20,21) 71.9092 -DE/DX = 0.0 ! ! D77 D(17,16,20,15) 4.268 -DE/DX = 0.0 ! ! D78 D(17,16,20,21) -176.9645 -DE/DX = 0.0 ! ! D79 D(18,16,20,15) 156.692 -DE/DX = 0.0 ! ! D80 D(18,16,20,21) -24.5405 -DE/DX = 0.0 ! ! D81 D(2,17,22,15) 106.8734 -DE/DX = 0.0 ! ! D82 D(2,17,22,23) -71.8832 -DE/DX = 0.0 ! ! D83 D(16,17,22,15) -4.2791 -DE/DX = 0.0 ! ! D84 D(16,17,22,23) 176.9643 -DE/DX = 0.0 ! ! D85 D(19,17,22,15) -156.6629 -DE/DX = 0.0 ! ! D86 D(19,17,22,23) 24.5806 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C10H10O3|DV1111|19 -Mar-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||Title Card Required||0,1|C,2.4527727601,-0.7583438008,-0. 5472625423|C,1.4728690726,-1.4228358909,0.1838285217|C,1.5361496216,1. 3096813254,0.2630237905|C,2.4851986795,0.644045682,-0.5066430198|H,3.0 189562519,-1.2878245597,-1.3102723403|H,3.0761986171,1.1900155353,-1.2 385642016|C,1.0384881394,-0.8631627483,1.5224117314|H,0.0572500168,-1. 2531755231,1.8067363643|H,1.7385039533,-1.2624201068,2.2680776906|C,1. 0742260489,0.6941615758,1.5674284679|H,0.1114154685,1.1117873692,1.874 6353067|H,1.7904615259,1.0171557442,2.3343315424|H,1.4405524911,2.3900 004887,0.1833531385|H,1.3278052802,-2.4911987205,0.0419608214|O,-1.952 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Job cpu time: 0 days 0 hours 8 minutes 36.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 15:11:39 2014.