Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUT ED\RE RUN\subs TS opt HESSIAN ENDO.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.8563 1.87008 0. C -4.4401 1.70853 0.27438 C -5.38833 4.33211 0.27446 C -6.37404 3.30232 0.00078 H -6.22959 1.32338 -0.9032 H -7.01174 3.48454 -0.9015 C -3.72154 2.76354 -1.51744 H -2.60182 2.75657 -1.53083 C -4.16217 3.98009 -1.51791 H -3.30641 4.7022 -1.53258 H -5.76942 5.38637 0.2745 H -4.05902 0.65428 0.27438 C -4.34864 4.03447 1.24265 H -3.49225 4.75588 1.2555 H -4.9626 4.22523 2.15952 C -3.83145 2.60202 1.24298 H -2.71174 2.59407 1.25689 H -4.18277 2.06319 2.15961 C -5.29863 4.33501 -2.40455 C -4.31832 2.51163 -2.76453 O -4.22625 3.90983 -3.4398 O -3.88462 1.15002 -2.71136 O -6.17999 5.43594 -2.16777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4516 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) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4515 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4515 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.121 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4515 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) 1.2939 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4053 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4845 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1198 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1198 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1198 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1198 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.55 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.43 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.5554 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.8648 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.0466 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 96.3925 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 115.8699 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 117.8219 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.8745 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 96.3926 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.8713 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 96.393 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 115.8712 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 117.8193 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.8752 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 96.396 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.8695 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.8765 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 115.0361 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4716 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.8738 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 119.8751 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 110.2652 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 114.3875 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 91.3523 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.8741 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4759 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 91.2419 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 110.2468 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 119.06 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 115.0269 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 115.0449 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 96.8046 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 115.8656 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.4666 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.2564 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.2576 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 115.8762 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 115.0362 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 96.8038 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.2578 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.2562 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.4643 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 78.678 calculate D2E/DX2 analytically ! ! A44 A(9,19,23) 123.8495 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 138.434 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 101.478 calculate D2E/DX2 analytically ! ! A47 A(7,20,22) 90.5094 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 148.6611 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 85.1627 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.2777 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.9677 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 36.4303 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 66.3577 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -49.3969 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 167.0658 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0591 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 132.931 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -132.8169 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) 59.4664 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) -44.219 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -58.817 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.9548 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) 76.2695 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.6732 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -59.555 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) -163.2404 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -36.4894 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -167.1288 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 79.9596 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 64.2186 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -66.4208 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -179.3324 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 179.9737 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 49.3344 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -63.5772 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.2136 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -66.4234 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.9697 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 49.3327 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -36.4982 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) -167.1351 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -59.5551 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 179.2366 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) 62.0757 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.9544 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 58.7461 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) -58.4148 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 59.4643 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.744 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -178.9049 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 167.0747 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -80.0078 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 36.4393 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 66.3647 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 179.2823 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -64.2706 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -49.3926 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 63.525 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 179.972 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0608 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 120.8053 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) -103.0734 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -120.6899 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0545 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) 136.1759 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) 122.6313 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) -116.6243 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 19.497 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) 146.0449 calculate D2E/DX2 analytically ! ! D63 D(2,7,20,22) -63.1019 calculate D2E/DX2 analytically ! ! D64 D(8,7,20,21) -80.9146 calculate D2E/DX2 analytically ! ! D65 D(8,7,20,22) 69.9386 calculate D2E/DX2 analytically ! ! D66 D(9,7,20,21) 32.1088 calculate D2E/DX2 analytically ! ! D67 D(9,7,20,22) -177.038 calculate D2E/DX2 analytically ! ! D68 D(3,9,19,21) -175.9811 calculate D2E/DX2 analytically ! ! D69 D(3,9,19,23) 42.346 calculate D2E/DX2 analytically ! ! D70 D(7,9,19,21) -62.3371 calculate D2E/DX2 analytically ! ! D71 D(7,9,19,23) 155.99 calculate D2E/DX2 analytically ! ! D72 D(10,9,19,21) 71.7988 calculate D2E/DX2 analytically ! ! D73 D(10,9,19,23) -69.8741 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.05 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 132.9235 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -108.5743 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -132.8249 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0487 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 118.5509 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 108.6701 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -118.4563 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0458 calculate D2E/DX2 analytically ! ! D83 D(9,19,21,20) 62.8757 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) -168.0439 calculate D2E/DX2 analytically ! ! D85 D(7,20,21,19) -70.168 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) 179.29 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.856300 1.870079 0.000000 2 6 0 -4.440099 1.708527 0.274379 3 6 0 -5.388333 4.332115 0.274465 4 6 0 -6.374038 3.302321 0.000781 5 1 0 -6.229592 1.323382 -0.903203 6 1 0 -7.011745 3.484543 -0.901503 7 6 0 -3.721537 2.763536 -1.517443 8 1 0 -2.601817 2.756566 -1.530829 9 6 0 -4.162173 3.980092 -1.517911 10 1 0 -3.306415 4.702205 -1.532579 11 1 0 -5.769421 5.386370 0.274497 12 1 0 -4.059023 0.654276 0.274381 13 6 0 -4.348642 4.034466 1.242648 14 1 0 -3.492249 4.755879 1.255504 15 1 0 -4.962604 4.225226 2.159518 16 6 0 -3.831451 2.602024 1.242975 17 1 0 -2.711741 2.594073 1.256890 18 1 0 -4.182774 2.063186 2.159612 19 6 0 -5.298630 4.335009 -2.404554 20 6 0 -4.318316 2.511630 -2.764529 21 8 0 -4.226253 3.909826 -3.439797 22 8 0 -3.884623 1.150020 -2.711356 23 8 0 -6.179985 5.435939 -2.167773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451553 0.000000 3 C 2.521100 2.789688 0.000000 4 C 1.522948 2.520943 1.451548 0.000000 5 H 1.119821 2.176539 3.338726 2.180425 0.000000 6 H 2.180425 3.339205 2.176406 1.119818 2.298344 7 C 2.767329 2.200000 2.906817 3.103393 2.956632 8 H 3.704180 2.781446 3.675066 4.107715 3.950782 9 C 3.102624 2.906811 2.200000 2.767335 3.422016 10 H 4.107511 3.675928 2.781503 3.704211 4.511931 11 H 3.528059 3.910707 1.121018 2.187176 4.255186 12 H 2.187159 1.121010 3.910699 3.527930 2.558471 13 C 2.915781 2.521091 1.451528 2.486061 3.936067 14 H 3.936098 3.338769 2.176500 3.462928 4.892351 15 H 3.317970 3.187559 1.935484 2.739351 4.405249 16 C 2.486110 1.451540 2.520935 2.915169 3.462959 17 H 3.462974 2.176406 3.339176 3.935968 4.319251 18 H 2.738960 1.935485 3.186721 3.316270 3.757341 19 C 3.488374 3.848658 2.680522 2.829944 3.491510 20 C 3.227941 3.145595 3.700620 3.535269 2.920521 21 O 4.318545 4.322795 3.914652 4.101173 4.139731 22 O 3.428913 3.087895 4.615409 4.264419 2.966201 23 O 4.185615 4.783818 2.794578 3.048378 4.302874 6 7 8 9 10 6 H 0.000000 7 C 3.424134 0.000000 8 H 4.513697 1.119822 0.000000 9 C 2.957294 1.293897 1.982900 0.000000 10 H 3.951003 1.982673 2.069293 1.119814 0.000000 11 H 2.557985 3.779436 4.495418 2.788116 3.130496 12 H 4.255782 2.788101 3.130791 3.779418 4.496360 13 C 3.462935 3.102680 3.518039 2.767384 3.038749 14 H 4.319239 3.422169 3.543130 2.956767 2.794785 15 H 3.757318 4.146906 4.620491 3.771507 4.074561 16 C 3.935975 2.767323 3.038070 3.103375 3.519960 17 H 4.893019 2.957251 2.794613 3.424080 3.546688 18 H 4.403834 3.771467 4.074255 4.147183 4.622196 19 C 2.432533 2.396605 3.244638 1.484465 2.205470 20 C 3.416429 1.405285 2.127998 1.932568 2.709292 21 O 3.792462 2.294377 2.759160 1.924238 2.260852 22 O 4.301680 2.013817 2.370701 3.083935 3.787065 23 O 2.470468 3.688988 4.515310 2.571649 3.033026 11 12 13 14 15 11 H 0.000000 12 H 5.031717 0.000000 13 C 2.187139 3.528045 0.000000 14 H 2.558400 4.255230 1.119826 0.000000 15 H 2.356378 4.137860 1.119817 1.805762 0.000000 16 C 3.527926 2.187164 1.522950 2.180437 2.180446 17 H 4.255753 2.557989 2.180454 2.298391 2.922633 18 H 4.136987 2.356785 2.180431 2.923154 2.298380 19 C 2.916217 4.718168 3.780858 4.103190 4.577742 20 C 4.427811 3.570991 4.286889 4.677575 5.253357 21 O 4.284569 4.941831 4.685703 4.827051 5.656326 22 O 5.514929 3.031634 4.916247 5.375142 5.860405 23 O 2.477035 5.772946 4.116907 4.405138 4.655459 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 C 4.296548 4.809265 5.218997 0.000000 20 C 4.037982 4.331246 4.946377 2.101263 0.000000 21 O 4.877968 5.107233 5.896216 1.550000 1.555447 22 O 4.212823 4.382684 4.964785 3.498242 1.430000 23 O 5.017957 5.642096 5.838714 1.430000 3.517600 21 22 23 21 O 0.000000 22 O 2.874695 0.000000 23 O 2.786419 4.892164 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241325 -0.519755 1.531410 2 6 0 1.527684 -1.281585 0.329486 3 6 0 1.083686 1.448108 -0.036586 4 6 0 0.999666 0.970561 1.331581 5 1 0 0.448925 -0.955906 2.191617 6 1 0 0.084798 1.293391 1.890855 7 6 0 -0.424983 -0.963927 -0.632899 8 1 0 -0.446249 -1.495219 -1.618433 9 6 0 -0.631357 0.302193 -0.801771 10 1 0 -0.777291 0.529487 -1.888520 11 1 0 0.905269 2.545023 -0.183641 12 1 0 1.706134 -2.378486 0.476547 13 6 0 2.080018 0.846620 -0.904035 14 1 0 1.961311 1.077094 -1.993439 15 1 0 2.955378 1.435914 -0.529248 16 6 0 2.322807 -0.643450 -0.703727 17 1 0 2.328602 -1.171538 -1.691197 18 1 0 3.321442 -0.812797 -0.226185 19 6 0 -1.556434 1.010917 0.117784 20 6 0 -1.605044 -1.089783 0.119726 21 8 0 -2.511812 -0.014475 -0.544277 22 8 0 -1.321709 -2.471254 0.356700 23 8 0 -1.505543 2.417434 0.370805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1594827 0.8946481 0.6477797 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.9205311008 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -604.999543611 A.U. after 23 cycles NFock= 23 Conv=0.62D-08 -V/T= 2.0033 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 9.95D-02 7.34D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.01D-02 2.12D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.15D-04 2.78D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.32D-06 2.03D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.78D-08 2.23D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-10 1.58D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-12 1.06D-07. 27 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.17D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 488 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58747 -20.54473 -20.50754 -11.41505 -11.37881 Alpha occ. eigenvalues -- -11.23644 -11.23600 -11.20800 -11.20313 -11.19294 Alpha occ. eigenvalues -- -11.19042 -11.19002 -11.18482 -1.47976 -1.34185 Alpha occ. eigenvalues -- -1.32900 -1.17877 -1.13860 -1.03549 -1.01282 Alpha occ. eigenvalues -- -0.95592 -0.85007 -0.84587 -0.81539 -0.73971 Alpha occ. eigenvalues -- -0.70535 -0.69132 -0.67904 -0.65865 -0.64836 Alpha occ. eigenvalues -- -0.63560 -0.62717 -0.59137 -0.58742 -0.57612 Alpha occ. eigenvalues -- -0.54911 -0.53396 -0.52167 -0.49824 -0.49382 Alpha occ. eigenvalues -- -0.48443 -0.47301 -0.45981 -0.43363 -0.41933 Alpha occ. eigenvalues -- -0.32523 -0.29325 Alpha virt. eigenvalues -- -0.02344 0.05241 0.09499 0.11991 0.16263 Alpha virt. eigenvalues -- 0.22787 0.23584 0.25311 0.25793 0.28683 Alpha virt. eigenvalues -- 0.30623 0.30837 0.33114 0.34271 0.36438 Alpha virt. eigenvalues -- 0.37220 0.39051 0.40681 0.42425 0.42812 Alpha virt. eigenvalues -- 0.43994 0.45662 0.46766 0.49043 0.58524 Alpha virt. eigenvalues -- 0.59042 0.65033 0.68469 0.82867 0.85069 Alpha virt. eigenvalues -- 0.88106 0.89885 0.93616 0.93873 0.96226 Alpha virt. eigenvalues -- 0.98081 1.00386 1.01351 1.01829 1.03951 Alpha virt. eigenvalues -- 1.05667 1.06542 1.07466 1.09888 1.11816 Alpha virt. eigenvalues -- 1.15597 1.15998 1.20752 1.22306 1.24210 Alpha virt. eigenvalues -- 1.26220 1.26772 1.27468 1.28907 1.29735 Alpha virt. eigenvalues -- 1.31341 1.31616 1.33809 1.35506 1.36915 Alpha virt. eigenvalues -- 1.37327 1.38438 1.38955 1.44764 1.47915 Alpha virt. eigenvalues -- 1.53264 1.55423 1.66198 1.73010 1.75720 Alpha virt. eigenvalues -- 1.84009 1.85440 1.87804 1.91075 1.94765 Alpha virt. eigenvalues -- 1.95426 1.97301 2.00470 2.04514 2.09303 Alpha virt. eigenvalues -- 2.10533 2.16765 2.31211 2.41531 2.51907 Alpha virt. eigenvalues -- 2.68812 3.08931 3.27580 3.42161 3.66505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348467 0.419810 -0.088559 0.419744 0.391254 -0.047798 2 C 0.419810 5.430492 -0.035137 -0.079192 -0.050321 0.004014 3 C -0.088559 -0.035137 5.594967 0.405331 0.004046 -0.050903 4 C 0.419744 -0.079192 0.405331 5.344483 -0.048408 0.384556 5 H 0.391254 -0.050321 0.004046 -0.048408 0.482607 -0.001384 6 H -0.047798 0.004014 -0.050903 0.384556 -0.001384 0.476677 7 C -0.038700 0.085305 -0.009741 -0.026679 -0.000888 0.000479 8 H -0.000212 -0.001991 0.000886 0.000026 0.000035 -0.000002 9 C -0.021210 -0.018535 0.087423 -0.021771 -0.000119 -0.000468 10 H 0.000006 0.000858 -0.000613 -0.000243 -0.000005 0.000019 11 H 0.002815 -0.000057 0.393188 -0.035077 -0.000050 -0.002523 12 H -0.034350 0.394504 -0.000109 0.002700 -0.002739 -0.000051 13 C 0.004334 -0.058985 0.179306 -0.106971 -0.000150 0.003582 14 H -0.000107 0.002184 -0.037996 0.002981 0.000002 -0.000029 15 H 0.000487 0.005014 -0.089322 -0.004045 -0.000006 -0.000068 16 C -0.105153 0.187847 -0.059622 0.003565 0.003617 -0.000161 17 H 0.002833 -0.036862 0.002358 -0.000164 -0.000033 0.000001 18 H -0.002568 -0.077668 0.004584 0.000388 -0.000060 0.000001 19 C 0.004817 0.002369 -0.040770 -0.020267 0.000052 0.003996 20 C -0.014214 -0.010254 0.006242 0.000216 0.002195 0.000055 21 O -0.000155 0.000054 0.001698 0.000023 -0.000006 0.000041 22 O -0.000690 0.000017 -0.000015 0.000103 0.002246 -0.000009 23 O 0.000104 -0.000001 0.001190 -0.007517 -0.000002 0.006721 7 8 9 10 11 12 1 C -0.038700 -0.000212 -0.021210 0.000006 0.002815 -0.034350 2 C 0.085305 -0.001991 -0.018535 0.000858 -0.000057 0.394504 3 C -0.009741 0.000886 0.087423 -0.000613 0.393188 -0.000109 4 C -0.026679 0.000026 -0.021771 -0.000243 -0.035077 0.002700 5 H -0.000888 0.000035 -0.000119 -0.000005 -0.000050 -0.002739 6 H 0.000479 -0.000002 -0.000468 0.000019 -0.002523 -0.000051 7 C 6.027083 0.452246 -0.090784 -0.052510 0.000034 -0.007961 8 H 0.452246 0.441393 -0.100820 -0.003309 -0.000005 -0.000149 9 C -0.090784 -0.100820 6.448576 0.371252 -0.007173 0.000162 10 H -0.052510 -0.003309 0.371252 0.422747 -0.000129 -0.000009 11 H 0.000034 -0.000005 -0.007173 -0.000129 0.433996 0.000003 12 H -0.007961 -0.000149 0.000162 -0.000009 0.000003 0.439358 13 C 0.000395 -0.000101 -0.035913 -0.000977 -0.040329 0.002630 14 H 0.000626 -0.000081 -0.003110 0.000487 -0.001885 -0.000042 15 H 0.000048 0.000005 0.002703 0.000044 -0.002057 -0.000039 16 C -0.039329 -0.000881 0.000559 -0.000184 0.002625 -0.043152 17 H -0.001872 0.000654 0.000710 -0.000068 -0.000044 -0.002115 18 H 0.002688 0.000025 -0.000019 0.000009 -0.000030 -0.001288 19 C -0.085618 0.005552 0.182640 -0.042084 -0.001373 -0.000006 20 C 0.212307 -0.044426 -0.323078 0.016913 -0.000059 -0.000549 21 O -0.113806 0.001502 -0.173048 -0.004420 0.000008 0.000000 22 O -0.112418 -0.016129 0.020294 -0.000347 0.000000 0.000919 23 O 0.002434 -0.000011 -0.051321 -0.001727 0.005510 0.000000 13 14 15 16 17 18 1 C 0.004334 -0.000107 0.000487 -0.105153 0.002833 -0.002568 2 C -0.058985 0.002184 0.005014 0.187847 -0.036862 -0.077668 3 C 0.179306 -0.037996 -0.089322 -0.059622 0.002358 0.004584 4 C -0.106971 0.002981 -0.004045 0.003565 -0.000164 0.000388 5 H -0.000150 0.000002 -0.000006 0.003617 -0.000033 -0.000060 6 H 0.003582 -0.000029 -0.000068 -0.000161 0.000001 0.000001 7 C 0.000395 0.000626 0.000048 -0.039329 -0.001872 0.002688 8 H -0.000101 -0.000081 0.000005 -0.000881 0.000654 0.000025 9 C -0.035913 -0.003110 0.002703 0.000559 0.000710 -0.000019 10 H -0.000977 0.000487 0.000044 -0.000184 -0.000068 0.000009 11 H -0.040329 -0.001885 -0.002057 0.002625 -0.000044 -0.000030 12 H 0.002630 -0.000042 -0.000039 -0.043152 -0.002115 -0.001288 13 C 5.548472 0.399074 0.395715 0.208249 -0.039778 -0.041858 14 H 0.399074 0.488584 -0.021848 -0.040774 -0.004442 0.001820 15 H 0.395715 -0.021848 0.527746 -0.045640 0.001986 -0.007761 16 C 0.208249 -0.040774 -0.045640 5.584259 0.393824 0.389577 17 H -0.039778 -0.004442 0.001986 0.393824 0.481078 -0.019307 18 H -0.041858 0.001820 -0.007761 0.389577 -0.019307 0.503299 19 C 0.001428 0.000081 -0.000058 -0.000205 -0.000006 0.000004 20 C -0.000189 -0.000015 0.000011 -0.000076 0.000053 -0.000004 21 O -0.000018 -0.000002 0.000000 -0.000006 0.000000 0.000000 22 O -0.000003 0.000000 0.000000 0.000171 -0.000001 -0.000001 23 O 0.000310 0.000006 -0.000004 -0.000002 0.000000 0.000000 19 20 21 22 23 1 C 0.004817 -0.014214 -0.000155 -0.000690 0.000104 2 C 0.002369 -0.010254 0.000054 0.000017 -0.000001 3 C -0.040770 0.006242 0.001698 -0.000015 0.001190 4 C -0.020267 0.000216 0.000023 0.000103 -0.007517 5 H 0.000052 0.002195 -0.000006 0.002246 -0.000002 6 H 0.003996 0.000055 0.000041 -0.000009 0.006721 7 C -0.085618 0.212307 -0.113806 -0.112418 0.002434 8 H 0.005552 -0.044426 0.001502 -0.016129 -0.000011 9 C 0.182640 -0.323078 -0.173048 0.020294 -0.051321 10 H -0.042084 0.016913 -0.004420 -0.000347 -0.001727 11 H -0.001373 -0.000059 0.000008 0.000000 0.005510 12 H -0.000006 -0.000549 0.000000 0.000919 0.000000 13 C 0.001428 -0.000189 -0.000018 -0.000003 0.000310 14 H 0.000081 -0.000015 -0.000002 0.000000 0.000006 15 H -0.000058 0.000011 0.000000 0.000000 -0.000004 16 C -0.000205 -0.000076 -0.000006 0.000171 -0.000002 17 H -0.000006 0.000053 0.000000 -0.000001 0.000000 18 H 0.000004 -0.000004 0.000000 -0.000001 0.000000 19 C 5.086565 -0.206746 0.109963 -0.000153 0.381197 20 C -0.206746 5.433360 0.204508 0.254169 -0.001135 21 O 0.109963 0.204508 8.428018 -0.002336 -0.005679 22 O -0.000153 0.254169 -0.002336 8.279053 0.000000 23 O 0.381197 -0.001135 -0.005679 0.000000 8.101075 Mulliken charges: 1 1 C -0.240955 2 C -0.163466 3 C -0.268433 4 C -0.213782 5 H 0.218119 6 H 0.223252 7 C -0.203340 8 H 0.265794 9 C -0.266950 10 H 0.294290 11 H 0.252610 12 H 0.252283 13 C -0.418224 14 H 0.214485 15 H 0.237088 16 C -0.439109 17 H 0.221195 18 H 0.248169 19 C 0.618622 20 C 0.470713 21 O -0.446341 22 O -0.424870 23 O -0.431150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022836 2 C 0.088817 3 C -0.015823 4 C 0.009470 7 C 0.062455 9 C 0.027340 13 C 0.033349 16 C 0.030254 19 C 0.618622 20 C 0.470713 21 O -0.446341 22 O -0.424870 23 O -0.431150 APT charges: 1 1 C -0.271789 2 C -0.406077 3 C -0.370434 4 C -0.199422 5 H 0.293825 6 H 0.271507 7 C -0.402972 8 H 0.568850 9 C -0.022071 10 H 0.563626 11 H 0.622570 12 H 0.683631 13 C -1.294143 14 H 0.495304 15 H 0.481333 16 C -1.340750 17 H 0.509423 18 H 0.528166 19 C 0.286422 20 C 0.229821 21 O -0.718442 22 O -0.408988 23 O -0.099389 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022036 2 C 0.277554 3 C 0.252135 4 C 0.072086 7 C 0.165877 9 C 0.541555 13 C -0.317505 16 C -0.303161 19 C 0.286422 20 C 0.229821 21 O -0.718442 22 O -0.408988 23 O -0.099389 Electronic spatial extent (au): = 1912.6599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8650 Y= -0.2082 Z= -2.6072 Tot= 3.2124 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0536 YY= -88.0025 ZZ= -75.0069 XY= -1.7313 XZ= -3.3863 YZ= 0.2892 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3659 YY= -6.3149 ZZ= 6.6808 XY= -1.7313 XZ= -3.3863 YZ= 0.2892 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5369 YYY= 2.1461 ZZZ= -16.9206 XYY= 20.3672 XXY= -5.7082 XXZ= -4.7285 XZZ= -16.5765 YZZ= -2.8439 YYZ= -13.4571 XYZ= -1.6069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1295.9465 YYYY= -924.1493 ZZZZ= -385.7734 XXXY= -8.8727 XXXZ= -22.9407 YYYX= -15.0260 YYYZ= -2.3978 ZZZX= -21.7979 ZZZY= 2.5658 XXYY= -368.7230 XXZZ= -288.8014 YYZZ= -208.0483 XXYZ= -2.3700 YYXZ= 13.2492 ZZXY= -2.8240 N-N= 8.089205311008D+02 E-N=-3.033508993638D+03 KE= 6.030378035931D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.952 -3.360 147.833 15.558 2.135 102.815 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 0.015579111 0.074375724 -0.043028587 2 6 -0.050645300 -0.029445839 -0.044280127 3 6 -0.046558270 -0.003750043 -0.037664743 4 6 0.073705373 -0.048767605 -0.049328203 5 1 -0.000765380 -0.004642004 0.039315435 6 1 -0.008096212 0.001763448 0.045445789 7 6 0.026180825 0.006371961 0.063114298 8 1 -0.031597391 -0.023554037 0.007932104 9 6 -0.025956685 0.187002185 0.184404927 10 1 -0.044804534 0.011798687 0.014680569 11 1 0.018250068 -0.027787279 -0.011519430 12 1 -0.001837492 0.032235399 -0.015562661 13 6 0.002620034 0.027863746 0.060718846 14 1 -0.023243221 -0.012156010 -0.004447668 15 1 0.029896689 -0.007239302 0.002430480 16 6 0.024009591 -0.016221139 0.051545152 17 1 -0.025354282 -0.005968028 -0.004314026 18 1 0.016790261 0.021744122 -0.000855694 19 6 -0.006636552 0.200495214 0.045820996 20 6 0.131948722 -0.239218910 -0.014785610 21 8 -0.103191183 -0.066842382 -0.094699326 22 8 -0.078749486 0.090040847 -0.123527923 23 8 0.108455314 -0.168098758 -0.071394597 ------------------------------------------------------------------- Cartesian Forces: Max 0.239218910 RMS 0.070038168 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.208082210 RMS 0.037556046 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 --- -0.10976 -0.05344 -0.01165 -0.00351 0.00065 Eigenvalues --- 0.00567 0.01359 0.01617 0.01708 0.01931 Eigenvalues --- 0.02026 0.02180 0.02654 0.02811 0.03301 Eigenvalues --- 0.03435 0.03581 0.04073 0.04380 0.04565 Eigenvalues --- 0.04793 0.05273 0.05389 0.05718 0.05898 Eigenvalues --- 0.06845 0.07965 0.08594 0.08976 0.09216 Eigenvalues --- 0.09414 0.09776 0.10191 0.10501 0.11196 Eigenvalues --- 0.11357 0.12215 0.13654 0.15388 0.15958 Eigenvalues --- 0.17463 0.19504 0.22048 0.22238 0.27436 Eigenvalues --- 0.28785 0.29291 0.29443 0.29654 0.29829 Eigenvalues --- 0.29981 0.30086 0.30156 0.30488 0.30610 Eigenvalues --- 0.31190 0.32476 0.33669 0.37112 0.42138 Eigenvalues --- 0.53131 0.62421 0.66206 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 -0.57875 -0.54212 -0.25887 0.18662 0.18631 R13 R24 D58 D86 D60 1 0.12083 -0.10844 -0.10198 -0.09950 0.09590 RFO step: Lambda0=3.676679789D-02 Lambda=-3.97979100D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.03640506 RMS(Int)= 0.00244687 Iteration 2 RMS(Cart)= 0.00211533 RMS(Int)= 0.00119486 Iteration 3 RMS(Cart)= 0.00001898 RMS(Int)= 0.00119474 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00119474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74304 -0.03825 0.00000 -0.04092 -0.04100 2.70204 R2 2.87795 -0.05384 0.00000 0.01659 0.01618 2.89413 R3 2.11616 -0.02919 0.00000 -0.01068 -0.01068 2.10548 R4 4.15740 -0.02086 0.00000 0.04400 0.04406 4.20146 R5 2.11840 -0.03094 0.00000 -0.01071 -0.01071 2.10769 R6 2.74301 0.04774 0.00000 0.01728 0.01725 2.76027 R7 2.74303 -0.02521 0.00000 -0.04324 -0.04353 2.69950 R8 4.15740 -0.02002 0.00000 0.12364 0.12370 4.28110 R9 2.11842 -0.03234 0.00000 -0.01151 -0.01151 2.10690 R10 2.74299 0.03810 0.00000 0.01279 0.01301 2.75600 R11 2.11615 -0.03172 0.00000 -0.01082 -0.01082 2.10533 R12 2.11616 -0.03154 0.00000 -0.01228 -0.01228 2.10388 R13 2.44511 0.11038 0.00000 0.00547 0.00690 2.45201 R14 2.65560 0.17213 0.00000 0.04353 0.04230 2.69790 R15 2.11614 -0.02682 0.00000 -0.01036 -0.01036 2.10578 R16 2.80523 0.00210 0.00000 -0.01136 -0.00949 2.79574 R17 2.11617 -0.02566 0.00000 -0.01009 -0.01009 2.10607 R18 2.11615 -0.01563 0.00000 -0.00691 -0.00691 2.10924 R19 2.87796 0.00531 0.00000 0.00631 0.00652 2.88448 R20 2.11616 -0.02536 0.00000 -0.00935 -0.00935 2.10681 R21 2.11615 -0.01643 0.00000 -0.00839 -0.00839 2.10776 R22 2.92908 0.03237 0.00000 0.00909 0.00838 2.93745 R23 2.70231 -0.20808 0.00000 -0.13176 -0.13176 2.57055 R24 2.93937 0.02626 0.00000 -0.02233 -0.02330 2.91607 R25 2.70231 -0.11421 0.00000 -0.15625 -0.15625 2.54606 A1 2.02222 0.00601 0.00000 0.00499 0.00521 2.02743 A2 2.00794 0.00323 0.00000 0.00587 0.00578 2.01373 A3 1.92433 0.00497 0.00000 -0.00179 -0.00198 1.92234 A4 1.68237 0.00061 0.00000 0.00334 0.00359 1.68596 A5 2.02231 0.01331 0.00000 0.00384 0.00358 2.02589 A6 2.05638 -0.00574 0.00000 0.00137 0.00141 2.05779 A7 1.91767 -0.01524 0.00000 -0.01018 -0.01020 1.90748 A8 1.68237 0.01549 0.00000 -0.00131 -0.00155 1.68082 A9 2.02234 -0.00844 0.00000 -0.00009 0.00012 2.02245 A10 1.68237 -0.00839 0.00000 0.00055 0.00078 1.68315 A11 2.02233 0.00927 0.00000 0.00677 0.00656 2.02889 A12 2.05634 -0.00616 0.00000 0.00485 0.00484 2.06118 A13 1.91768 -0.00848 0.00000 -0.01153 -0.01154 1.90614 A14 1.68243 0.01628 0.00000 -0.01180 -0.01197 1.67046 A15 2.02231 -0.00319 0.00000 0.00266 0.00259 2.02489 A16 2.02243 0.02528 0.00000 0.00711 0.00705 2.02948 A17 1.92433 -0.00635 0.00000 -0.00134 -0.00146 1.92288 A18 2.00776 0.00158 0.00000 0.00744 0.00740 2.01516 A19 1.91064 0.00123 0.00000 0.00343 0.00303 1.91367 A20 1.91766 -0.02057 0.00000 0.01412 0.01414 1.93180 A21 2.09221 -0.00530 0.00000 -0.01783 -0.01756 2.07466 A22 1.92449 -0.00312 0.00000 -0.00503 -0.00437 1.92013 A23 1.99644 -0.00930 0.00000 0.00256 0.00280 1.99924 A24 1.59440 0.04100 0.00000 0.00459 0.00379 1.59819 A25 1.91767 -0.00520 0.00000 -0.02760 -0.02782 1.88985 A26 1.91071 -0.00797 0.00000 0.01208 0.01192 1.92264 A27 1.59247 0.04995 0.00000 -0.01065 -0.01073 1.58174 A28 1.92417 0.02594 0.00000 0.02133 0.02172 1.94589 A29 2.07799 -0.05303 0.00000 -0.00490 -0.00568 2.07231 A30 2.00760 -0.00479 0.00000 0.00193 0.00217 2.00976 A31 2.00791 -0.00469 0.00000 -0.00267 -0.00265 2.00527 A32 1.68956 0.02756 0.00000 0.00631 0.00630 1.69586 A33 2.02224 -0.01950 0.00000 -0.00156 -0.00160 2.02063 A34 1.87565 -0.00710 0.00000 -0.00280 -0.00279 1.87286 A35 1.92434 0.01732 0.00000 0.00687 0.00693 1.93126 A36 1.92436 -0.01380 0.00000 -0.00739 -0.00742 1.91693 A37 2.02242 0.00043 0.00000 -0.00238 -0.00270 2.01972 A38 2.00776 -0.01032 0.00000 -0.00305 -0.00295 2.00481 A39 1.68955 0.01740 0.00000 0.00961 0.00970 1.69925 A40 1.92436 0.00900 0.00000 0.00486 0.00504 1.92940 A41 1.92433 -0.01361 0.00000 -0.00750 -0.00752 1.91682 A42 1.87561 -0.00378 0.00000 -0.00189 -0.00192 1.87369 A43 1.37319 0.11215 0.00000 0.04388 0.04314 1.41633 A44 2.16158 -0.02322 0.00000 0.01599 0.01690 2.17848 A45 2.41613 -0.01971 0.00000 -0.01467 -0.01666 2.39946 A46 1.77112 0.01403 0.00000 0.03033 0.03112 1.80225 A47 1.57969 0.11413 0.00000 0.09157 0.09888 1.67856 A48 2.59463 -0.04903 0.00000 -0.08751 -0.09354 2.50109 A49 1.48637 0.02249 0.00000 0.00795 0.00793 1.49430 D1 -1.12186 -0.01481 0.00000 -0.00520 -0.00505 -1.12691 D2 3.14103 -0.00215 0.00000 0.00333 0.00345 -3.13871 D3 0.63583 0.00212 0.00000 -0.00454 -0.00452 0.63131 D4 1.15816 0.00227 0.00000 0.00334 0.00345 1.16161 D5 -0.86214 0.01493 0.00000 0.01187 0.01195 -0.85018 D6 2.91585 0.01921 0.00000 0.00400 0.00398 2.91983 D7 0.00103 -0.00246 0.00000 -0.00747 -0.00745 -0.00642 D8 2.32008 0.01759 0.00000 0.00886 0.00881 2.32890 D9 -2.31809 -0.01790 0.00000 -0.01903 -0.01896 -2.33705 D10 0.00096 0.00215 0.00000 -0.00270 -0.00270 -0.00174 D11 -3.12947 -0.01478 0.00000 0.01162 0.01211 -3.11736 D12 1.03788 0.00131 0.00000 0.00672 0.00650 1.04438 D13 -0.77177 -0.03374 0.00000 0.00047 0.00135 -0.77041 D14 -1.02655 -0.00484 0.00000 0.01405 0.01433 -1.01222 D15 3.14080 0.01125 0.00000 0.00915 0.00872 -3.13366 D16 1.33115 -0.02379 0.00000 0.00290 0.00358 1.33473 D17 1.07640 -0.01197 0.00000 0.00982 0.01028 1.08668 D18 -1.03943 0.00412 0.00000 0.00492 0.00467 -1.03476 D19 -2.84908 -0.03092 0.00000 -0.00132 -0.00048 -2.84956 D20 -0.63686 0.00388 0.00000 0.00975 0.00978 -0.62708 D21 -2.91695 0.00051 0.00000 0.00802 0.00800 -2.90895 D22 1.39556 -0.00146 0.00000 0.00584 0.00577 1.40133 D23 1.12083 0.01200 0.00000 0.01317 0.01335 1.13418 D24 -1.15926 0.00863 0.00000 0.01144 0.01157 -1.14770 D25 -3.12994 0.00666 0.00000 0.00925 0.00934 -3.12060 D26 3.14113 0.00036 0.00000 0.00047 0.00059 -3.14147 D27 0.86105 -0.00301 0.00000 -0.00126 -0.00120 0.85985 D28 -1.10963 -0.00498 0.00000 -0.00344 -0.00342 -1.11305 D29 1.12074 0.00868 0.00000 0.00393 0.00383 1.12457 D30 -1.15931 -0.00942 0.00000 -0.00911 -0.00919 -1.16849 D31 3.14106 -0.00288 0.00000 -0.00678 -0.00686 3.13421 D32 0.86102 -0.02097 0.00000 -0.01982 -0.01987 0.84115 D33 -0.63701 -0.00406 0.00000 0.01616 0.01616 -0.62086 D34 -2.91706 -0.02216 0.00000 0.00312 0.00314 -2.91392 D35 -1.03943 0.02364 0.00000 0.01751 0.01733 -1.02210 D36 3.12827 -0.00008 0.00000 0.00088 0.00073 3.12900 D37 1.08343 -0.01368 0.00000 0.00065 0.00040 1.08382 D38 3.14080 0.02026 0.00000 0.01363 0.01358 -3.12881 D39 1.02531 -0.00346 0.00000 -0.00300 -0.00302 1.02229 D40 -1.01953 -0.01706 0.00000 -0.00323 -0.00335 -1.02288 D41 1.03785 0.01883 0.00000 0.02034 0.02018 1.05803 D42 -1.07764 -0.00489 0.00000 0.00371 0.00358 -1.07406 D43 -3.12248 -0.01849 0.00000 0.00348 0.00325 -3.11923 D44 2.91600 -0.00672 0.00000 -0.01065 -0.01062 2.90539 D45 -1.39640 -0.00106 0.00000 -0.01123 -0.01119 -1.40759 D46 0.63599 -0.00799 0.00000 -0.01669 -0.01671 0.61927 D47 1.15828 -0.00484 0.00000 -0.00573 -0.00582 1.15247 D48 3.12907 0.00082 0.00000 -0.00631 -0.00639 3.12268 D49 -1.12173 -0.00611 0.00000 -0.01177 -0.01191 -1.13365 D50 -0.86206 -0.00344 0.00000 0.01376 0.01376 -0.84830 D51 1.10872 0.00222 0.00000 0.01319 0.01319 1.12191 D52 3.14110 -0.00471 0.00000 0.00773 0.00767 -3.13441 D53 0.00106 -0.00636 0.00000 -0.01401 -0.01368 -0.01262 D54 2.10845 -0.00302 0.00000 -0.00311 -0.00327 2.10518 D55 -1.79897 -0.03878 0.00000 0.01982 0.02006 -1.77891 D56 -2.10644 0.00737 0.00000 -0.02416 -0.02381 -2.13025 D57 0.00095 0.01071 0.00000 -0.01327 -0.01340 -0.01245 D58 2.37672 -0.02505 0.00000 0.00966 0.00993 2.38664 D59 2.14032 0.00071 0.00000 -0.02783 -0.02753 2.11279 D60 -2.03548 0.00405 0.00000 -0.01694 -0.01712 -2.05260 D61 0.34029 -0.03170 0.00000 0.00599 0.00621 0.34650 D62 2.54896 -0.02290 0.00000 -0.00473 -0.00686 2.54210 D63 -1.10134 -0.02156 0.00000 -0.04885 -0.04520 -1.14654 D64 -1.41223 -0.03827 0.00000 -0.01665 -0.01864 -1.43086 D65 1.22066 -0.03694 0.00000 -0.06077 -0.05698 1.16368 D66 0.56040 -0.02319 0.00000 -0.01941 -0.02100 0.53941 D67 -3.08990 -0.02185 0.00000 -0.06353 -0.05934 3.13395 D68 -3.07145 0.06953 0.00000 0.06533 0.06497 -3.00648 D69 0.73908 0.01474 0.00000 0.03985 0.03906 0.77814 D70 -1.08799 0.08004 0.00000 0.02504 0.02458 -1.06341 D71 2.72254 0.02525 0.00000 -0.00044 -0.00133 2.72121 D72 1.25313 0.05388 0.00000 0.05680 0.05662 1.30975 D73 -1.21953 -0.00091 0.00000 0.03132 0.03072 -1.18882 D74 0.00087 -0.00176 0.00000 0.00248 0.00250 0.00337 D75 2.31995 -0.00742 0.00000 0.00062 0.00065 2.32061 D76 -1.89498 -0.01495 0.00000 -0.00335 -0.00327 -1.89825 D77 -2.31823 0.00631 0.00000 0.00098 0.00094 -2.31729 D78 0.00085 0.00065 0.00000 -0.00089 -0.00091 -0.00006 D79 2.06910 -0.00687 0.00000 -0.00486 -0.00483 2.06427 D80 1.89665 0.01288 0.00000 0.00475 0.00472 1.90137 D81 -2.06745 0.00722 0.00000 0.00288 0.00288 -2.06458 D82 0.00080 -0.00030 0.00000 -0.00108 -0.00105 -0.00025 D83 1.09739 0.00078 0.00000 -0.02200 -0.02297 1.07442 D84 -2.93292 0.09432 0.00000 0.05126 0.04982 -2.88310 D85 -1.22466 0.10376 0.00000 0.05623 0.05550 -1.16917 D86 3.12920 -0.12022 0.00000 -0.11829 -0.11087 3.01833 Item Value Threshold Converged? Maximum Force 0.208082 0.000450 NO RMS Force 0.037556 0.000300 NO Maximum Displacement 0.278382 0.001800 NO RMS Displacement 0.036525 0.001200 NO Predicted change in Energy=-1.190855D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.842227 1.867341 0.016643 2 6 0 -4.448178 1.706856 0.291173 3 6 0 -5.414645 4.328866 0.302268 4 6 0 -6.369725 3.305138 0.018622 5 1 0 -6.218410 1.321887 -0.879091 6 1 0 -7.008788 3.481147 -0.876823 7 6 0 -3.707914 2.767734 -1.517053 8 1 0 -2.594878 2.748128 -1.533107 9 6 0 -4.130776 3.994326 -1.534051 10 1 0 -3.283577 4.718071 -1.547351 11 1 0 -5.797708 5.375903 0.296365 12 1 0 -4.065017 0.659407 0.286541 13 6 0 -4.362787 4.037934 1.269698 14 1 0 -3.519868 4.766952 1.279660 15 1 0 -4.967378 4.216787 2.190728 16 6 0 -3.835658 2.605444 1.266321 17 1 0 -2.720832 2.598726 1.274499 18 1 0 -4.178310 2.074099 2.185199 19 6 0 -5.268794 4.342209 -2.413050 20 6 0 -4.324134 2.496477 -2.775991 21 8 0 -4.267063 3.858624 -3.498842 22 8 0 -3.925594 1.212114 -2.858669 23 8 0 -6.105494 5.397114 -2.219516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429858 0.000000 3 C 2.514660 2.794480 0.000000 4 C 1.531509 2.514186 1.428514 0.000000 5 H 1.114170 2.156720 3.329200 2.182217 0.000000 6 H 2.182549 3.327018 2.156427 1.114093 2.299371 7 C 2.778169 2.223315 2.942786 3.119669 2.966489 8 H 3.704428 2.801243 3.717314 4.119173 3.948656 9 C 3.139711 2.943587 2.265460 2.810456 3.453856 10 H 4.137563 3.715357 2.848513 3.738042 4.538049 11 H 3.519977 3.909369 1.114926 2.166197 4.241902 12 H 2.165739 1.115340 3.909817 3.518999 2.536667 13 C 2.910388 2.529570 1.458412 2.475879 3.929064 14 H 3.923812 3.347096 2.176555 3.442208 4.879632 15 H 3.318419 3.190240 1.943936 2.741482 4.401059 16 C 2.476451 1.460670 2.528395 2.909952 3.453668 17 H 3.443868 2.178552 3.345929 3.923094 4.301316 18 H 2.741167 1.948084 3.187150 3.318405 3.757353 19 C 3.515282 3.864106 2.719266 2.863668 3.518117 20 C 3.240251 3.169603 3.744669 3.556436 2.926802 21 O 4.336471 4.362008 3.998313 4.135224 4.135926 22 O 3.517133 3.231001 4.682194 4.316634 3.031136 23 O 4.186767 4.761119 2.824504 3.074970 4.291499 6 7 8 9 10 6 H 0.000000 7 C 3.437240 0.000000 8 H 4.522237 1.113324 0.000000 9 C 2.996374 1.297547 1.977875 0.000000 10 H 3.982058 1.996195 2.086907 1.114330 0.000000 11 H 2.536372 3.802403 4.528829 2.835109 3.186360 12 H 4.240451 2.797412 3.136110 3.800074 4.521787 13 C 3.452374 3.131812 3.555955 2.813671 3.092418 14 H 4.298404 3.442940 3.583702 2.981129 2.837291 15 H 3.757445 4.175361 4.653242 3.824052 4.130340 16 C 3.927936 2.791026 3.065403 3.139773 3.561564 17 H 4.877850 2.965747 2.814399 3.438545 3.573674 18 H 4.400837 3.795928 4.097239 4.185971 4.660801 19 C 2.475682 2.391261 3.234999 1.479441 2.198134 20 C 3.432751 1.427667 2.144391 1.955339 2.743683 21 O 3.812417 2.330274 2.809540 1.974181 2.348236 22 O 4.310721 2.065738 2.426367 3.088270 3.797825 23 O 2.507926 3.627049 4.451147 2.517378 2.979283 11 12 13 14 15 11 H 0.000000 12 H 5.024704 0.000000 13 C 2.190100 3.531247 0.000000 14 H 2.554652 4.260916 1.114486 0.000000 15 H 2.370994 4.134627 1.116161 1.796666 0.000000 16 C 3.530708 2.190807 1.526402 2.184495 2.175257 17 H 4.258712 2.558096 2.183428 2.310776 2.916258 18 H 4.134254 2.370462 2.174585 2.916334 2.283369 19 C 2.947745 4.722277 3.804743 4.107951 4.615339 20 C 4.461153 3.580652 4.329571 4.717013 5.295425 21 O 4.364471 4.960336 4.772870 4.921122 5.743686 22 O 5.549432 3.196446 5.021933 5.470581 5.967394 23 O 2.534727 5.734958 4.130256 4.396226 4.705182 16 17 18 19 20 16 C 0.000000 17 H 1.114876 0.000000 18 H 1.115380 1.796900 0.000000 19 C 4.313700 4.809351 5.241886 0.000000 20 C 4.073177 4.357465 4.981272 2.104955 0.000000 21 O 4.946044 5.173293 5.958248 1.554433 1.543118 22 O 4.354883 4.522967 5.123230 3.435150 1.347315 23 O 5.009655 5.612046 5.844483 1.360275 3.449145 21 22 23 21 O 0.000000 22 O 2.744164 0.000000 23 O 2.717251 4.761797 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238633 -0.603628 1.515329 2 6 0 1.491756 -1.352963 0.324146 3 6 0 1.197320 1.407765 0.006654 4 6 0 1.073036 0.908700 1.339372 5 1 0 0.430376 -1.004607 2.169020 6 1 0 0.180937 1.265687 1.903218 7 6 0 -0.456707 -0.932889 -0.660821 8 1 0 -0.501630 -1.458748 -1.641099 9 6 0 -0.617275 0.343048 -0.833541 10 1 0 -0.746290 0.596111 -1.911059 11 1 0 1.069416 2.507853 -0.121829 12 1 0 1.609263 -2.454516 0.453599 13 6 0 2.163699 0.768334 -0.878900 14 1 0 2.057200 1.030343 -1.956902 15 1 0 3.071315 1.294220 -0.497467 16 6 0 2.327246 -0.739271 -0.704880 17 1 0 2.304664 -1.252115 -1.694542 18 1 0 3.315455 -0.961146 -0.237666 19 6 0 -1.500764 1.080963 0.095800 20 6 0 -1.653093 -1.018398 0.113506 21 8 0 -2.544304 0.088124 -0.488629 22 8 0 -1.583336 -2.344355 0.342048 23 8 0 -1.419087 2.414600 0.350924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1889777 0.8665028 0.6394307 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.9881124362 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.10D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 -0.003864 0.001200 0.025685 Ang= -2.98 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.116814503 A.U. after 20 cycles NFock= 20 Conv=0.75D-08 -V/T= 2.0032 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 0.015472685 0.071257350 -0.042968084 2 6 -0.049106142 -0.028686192 -0.031012182 3 6 -0.048570430 -0.004588057 -0.024705239 4 6 0.069806254 -0.045151496 -0.048888921 5 1 -0.002488449 -0.006304294 0.036763233 6 1 -0.009874334 0.002109432 0.042094125 7 6 0.015594718 0.017285683 0.042828004 8 1 -0.028093687 -0.025790590 0.007555372 9 6 -0.009635628 0.157010523 0.153600599 10 1 -0.041278275 0.011603539 0.015740819 11 1 0.017832615 -0.023631922 -0.012735414 12 1 -0.000087092 0.029019985 -0.015417325 13 6 0.001562497 0.025371816 0.053198589 14 1 -0.020262238 -0.011160951 -0.004430369 15 1 0.027260356 -0.005807375 0.001951824 16 6 0.020983268 -0.016097198 0.045558639 17 1 -0.022409783 -0.005085382 -0.004455052 18 1 0.015831136 0.019666759 -0.000580136 19 6 0.000627374 0.195752427 0.034322580 20 6 0.136437641 -0.226782713 -0.019187505 21 8 -0.105613368 -0.065691249 -0.061696714 22 8 -0.080044867 0.096884046 -0.102904076 23 8 0.096055750 -0.161184142 -0.064632769 ------------------------------------------------------------------- Cartesian Forces: Max 0.226782713 RMS 0.064502630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.193278944 RMS 0.034061881 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 --- -0.11244 -0.03289 -0.01231 0.00065 0.00408 Eigenvalues --- 0.00694 0.01352 0.01660 0.01867 0.02022 Eigenvalues --- 0.02041 0.02174 0.02637 0.02812 0.03300 Eigenvalues --- 0.03443 0.03575 0.04085 0.04380 0.04542 Eigenvalues --- 0.04801 0.05264 0.05389 0.05732 0.05900 Eigenvalues --- 0.06880 0.08421 0.08594 0.08986 0.09303 Eigenvalues --- 0.09418 0.09807 0.10288 0.10581 0.11175 Eigenvalues --- 0.11313 0.12206 0.13638 0.15502 0.16203 Eigenvalues --- 0.17660 0.19617 0.22128 0.22233 0.27433 Eigenvalues --- 0.28785 0.29300 0.29450 0.29653 0.29837 Eigenvalues --- 0.29980 0.30086 0.30153 0.30488 0.30615 Eigenvalues --- 0.31194 0.32504 0.33720 0.37112 0.42131 Eigenvalues --- 0.53012 0.62327 0.65931 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 0.57437 0.54770 0.25337 -0.18532 -0.18390 R13 R24 D58 D86 D60 1 -0.11800 0.10609 0.10306 0.10199 -0.09934 RFO step: Lambda0=3.281418065D-02 Lambda=-3.52348899D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.264 Iteration 1 RMS(Cart)= 0.03776885 RMS(Int)= 0.00353441 Iteration 2 RMS(Cart)= 0.00305990 RMS(Int)= 0.00175875 Iteration 3 RMS(Cart)= 0.00003206 RMS(Int)= 0.00175851 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00175851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70204 -0.03341 0.00000 -0.03594 -0.03608 2.66596 R2 2.89413 -0.04967 0.00000 0.01228 0.01165 2.90578 R3 2.10548 -0.02563 0.00000 -0.00989 -0.00989 2.09558 R4 4.20146 -0.01525 0.00000 0.03766 0.03790 4.23935 R5 2.10769 -0.02722 0.00000 -0.00999 -0.00999 2.09769 R6 2.76027 0.04149 0.00000 0.01618 0.01614 2.77641 R7 2.69950 -0.02251 0.00000 -0.04035 -0.04077 2.65873 R8 4.28110 -0.01359 0.00000 0.13078 0.13080 4.41190 R9 2.10690 -0.02825 0.00000 -0.01155 -0.01155 2.09535 R10 2.75600 0.03354 0.00000 0.01223 0.01247 2.76847 R11 2.10533 -0.02784 0.00000 -0.00998 -0.00998 2.09535 R12 2.10388 -0.02774 0.00000 -0.01142 -0.01142 2.09246 R13 2.45201 0.09444 0.00000 0.00843 0.01040 2.46241 R14 2.69790 0.14027 0.00000 0.02661 0.02504 2.72294 R15 2.10578 -0.02403 0.00000 -0.01032 -0.01032 2.09546 R16 2.79574 0.00436 0.00000 -0.00093 0.00180 2.79754 R17 2.10607 -0.02267 0.00000 -0.00957 -0.00957 2.09650 R18 2.10924 -0.01409 0.00000 -0.00656 -0.00656 2.10268 R19 2.88448 0.00544 0.00000 0.00703 0.00726 2.89174 R20 2.10681 -0.02241 0.00000 -0.00880 -0.00880 2.09801 R21 2.10776 -0.01471 0.00000 -0.00796 -0.00796 2.09981 R22 2.93745 0.02198 0.00000 -0.00526 -0.00696 2.93049 R23 2.57055 -0.19328 0.00000 -0.06006 -0.06006 2.51049 R24 2.91607 0.01337 0.00000 -0.04137 -0.04214 2.87393 R25 2.54606 -0.10972 0.00000 -0.14631 -0.14631 2.39974 A1 2.02743 0.00594 0.00000 0.00596 0.00622 2.03365 A2 2.01373 0.00372 0.00000 0.00672 0.00660 2.02032 A3 1.92234 0.00408 0.00000 -0.00076 -0.00100 1.92135 A4 1.68596 0.00040 0.00000 0.00309 0.00349 1.68945 A5 2.02589 0.01182 0.00000 0.00338 0.00302 2.02891 A6 2.05779 -0.00424 0.00000 0.00154 0.00158 2.05937 A7 1.90748 -0.01373 0.00000 -0.00972 -0.00984 1.89763 A8 1.68082 0.01261 0.00000 -0.00172 -0.00196 1.67885 A9 2.02245 -0.00738 0.00000 0.00027 0.00052 2.02297 A10 1.68315 -0.00650 0.00000 -0.00045 -0.00017 1.68299 A11 2.02889 0.00796 0.00000 0.00590 0.00557 2.03447 A12 2.06118 -0.00464 0.00000 0.00608 0.00611 2.06729 A13 1.90614 -0.00848 0.00000 -0.01274 -0.01275 1.89339 A14 1.67046 0.01295 0.00000 -0.01277 -0.01298 1.65748 A15 2.02489 -0.00244 0.00000 0.00373 0.00364 2.02854 A16 2.02948 0.02219 0.00000 0.00647 0.00637 2.03585 A17 1.92288 -0.00544 0.00000 0.00073 0.00061 1.92349 A18 2.01516 0.00213 0.00000 0.00738 0.00734 2.02250 A19 1.91367 0.00021 0.00000 0.00479 0.00411 1.91778 A20 1.93180 -0.01769 0.00000 0.01793 0.01760 1.94940 A21 2.07466 -0.00509 0.00000 -0.02123 -0.02073 2.05392 A22 1.92013 -0.00112 0.00000 -0.00268 -0.00147 1.91866 A23 1.99924 -0.00774 0.00000 0.00375 0.00402 2.00325 A24 1.59819 0.03516 0.00000 -0.00098 -0.00197 1.59623 A25 1.88985 -0.00523 0.00000 -0.03174 -0.03173 1.85811 A26 1.92264 -0.00736 0.00000 0.01845 0.01815 1.94079 A27 1.58174 0.04264 0.00000 -0.01552 -0.01596 1.56578 A28 1.94589 0.02437 0.00000 0.02147 0.02189 1.96778 A29 2.07231 -0.04675 0.00000 -0.00671 -0.00778 2.06453 A30 2.00976 -0.00355 0.00000 0.00470 0.00517 2.01494 A31 2.00527 -0.00445 0.00000 -0.00270 -0.00265 2.00262 A32 1.69586 0.02487 0.00000 0.00627 0.00626 1.70212 A33 2.02063 -0.01731 0.00000 -0.00137 -0.00146 2.01917 A34 1.87286 -0.00632 0.00000 -0.00279 -0.00278 1.87007 A35 1.93126 0.01559 0.00000 0.00682 0.00690 1.93816 A36 1.91693 -0.01243 0.00000 -0.00745 -0.00749 1.90945 A37 2.01972 -0.00052 0.00000 -0.00292 -0.00330 2.01643 A38 2.00481 -0.00923 0.00000 -0.00326 -0.00316 2.00165 A39 1.69925 0.01639 0.00000 0.01019 0.01032 1.70957 A40 1.92940 0.00855 0.00000 0.00507 0.00532 1.93472 A41 1.91682 -0.01229 0.00000 -0.00733 -0.00738 1.90943 A42 1.87369 -0.00355 0.00000 -0.00198 -0.00203 1.87166 A43 1.41633 0.09743 0.00000 0.04462 0.04248 1.45881 A44 2.17848 -0.00970 0.00000 0.00491 0.00613 2.18461 A45 2.39946 -0.02538 0.00000 -0.01452 -0.01542 2.38405 A46 1.80225 0.01526 0.00000 0.04705 0.04688 1.84913 A47 1.67856 0.12066 0.00000 0.12419 0.13272 1.81128 A48 2.50109 -0.06347 0.00000 -0.12158 -0.13014 2.37095 A49 1.49430 0.02351 0.00000 0.01388 0.01390 1.50820 D1 -1.12691 -0.01263 0.00000 -0.00572 -0.00566 -1.13256 D2 -3.13871 -0.00105 0.00000 0.00259 0.00270 -3.13601 D3 0.63131 0.00120 0.00000 -0.00564 -0.00561 0.62570 D4 1.16161 0.00388 0.00000 0.00658 0.00664 1.16826 D5 -0.85018 0.01547 0.00000 0.01490 0.01500 -0.83519 D6 2.91983 0.01771 0.00000 0.00666 0.00669 2.92652 D7 -0.00642 -0.00221 0.00000 -0.00776 -0.00773 -0.01415 D8 2.32890 0.01713 0.00000 0.01033 0.01029 2.33919 D9 -2.33705 -0.01766 0.00000 -0.02271 -0.02265 -2.35971 D10 -0.00174 0.00167 0.00000 -0.00462 -0.00463 -0.00637 D11 -3.11736 -0.01180 0.00000 0.01690 0.01767 -3.09969 D12 1.04438 0.00098 0.00000 0.00542 0.00504 1.04942 D13 -0.77041 -0.02884 0.00000 0.00596 0.00710 -0.76331 D14 -1.01222 -0.00315 0.00000 0.01881 0.01931 -0.99290 D15 -3.13366 0.00963 0.00000 0.00733 0.00667 -3.12698 D16 1.33473 -0.02018 0.00000 0.00787 0.00874 1.34347 D17 1.08668 -0.00998 0.00000 0.01507 0.01577 1.10245 D18 -1.03476 0.00280 0.00000 0.00359 0.00313 -1.03163 D19 -2.84956 -0.02702 0.00000 0.00413 0.00520 -2.84436 D20 -0.62708 0.00446 0.00000 0.01083 0.01085 -0.61623 D21 -2.90895 0.00163 0.00000 0.00954 0.00945 -2.89950 D22 1.40133 -0.00032 0.00000 0.00723 0.00711 1.40844 D23 1.13418 0.01108 0.00000 0.01375 0.01411 1.14828 D24 -1.14770 0.00825 0.00000 0.01246 0.01271 -1.13499 D25 -3.12060 0.00630 0.00000 0.01015 0.01036 -3.11024 D26 -3.14147 -0.00008 0.00000 0.00151 0.00169 -3.13978 D27 0.85985 -0.00292 0.00000 0.00021 0.00029 0.86014 D28 -1.11305 -0.00487 0.00000 -0.00209 -0.00206 -1.11511 D29 1.12457 0.00765 0.00000 0.00418 0.00407 1.12864 D30 -1.16849 -0.00997 0.00000 -0.01183 -0.01191 -1.18040 D31 3.13421 -0.00333 0.00000 -0.00890 -0.00899 3.12521 D32 0.84115 -0.02095 0.00000 -0.02491 -0.02497 0.81618 D33 -0.62086 -0.00265 0.00000 0.01789 0.01788 -0.60298 D34 -2.91392 -0.02028 0.00000 0.00188 0.00190 -2.91201 D35 -1.02210 0.02148 0.00000 0.01522 0.01494 -1.00717 D36 3.12900 -0.00064 0.00000 -0.00235 -0.00259 3.12641 D37 1.08382 -0.01315 0.00000 -0.00466 -0.00500 1.07882 D38 -3.12881 0.01857 0.00000 0.01319 0.01310 -3.11571 D39 1.02229 -0.00356 0.00000 -0.00439 -0.00443 1.01786 D40 -1.02288 -0.01607 0.00000 -0.00669 -0.00684 -1.02972 D41 1.05803 0.01799 0.00000 0.01900 0.01879 1.07682 D42 -1.07406 -0.00414 0.00000 0.00142 0.00126 -1.07280 D43 -3.11923 -0.01665 0.00000 -0.00089 -0.00115 -3.12039 D44 2.90539 -0.00665 0.00000 -0.01233 -0.01228 2.89310 D45 -1.40759 -0.00155 0.00000 -0.01294 -0.01289 -1.42048 D46 0.61927 -0.00775 0.00000 -0.01844 -0.01848 0.60080 D47 1.15247 -0.00551 0.00000 -0.00585 -0.00596 1.14651 D48 3.12268 -0.00041 0.00000 -0.00647 -0.00657 3.11611 D49 -1.13365 -0.00661 0.00000 -0.01197 -0.01215 -1.14580 D50 -0.84830 -0.00238 0.00000 0.01515 0.01516 -0.83314 D51 1.12191 0.00271 0.00000 0.01453 0.01455 1.13646 D52 -3.13441 -0.00349 0.00000 0.00904 0.00897 -3.12544 D53 -0.01262 -0.00610 0.00000 -0.01234 -0.01191 -0.02452 D54 2.10518 -0.00346 0.00000 0.00305 0.00293 2.10811 D55 -1.77891 -0.03422 0.00000 0.02946 0.02990 -1.74901 D56 -2.13025 0.00599 0.00000 -0.02833 -0.02785 -2.15809 D57 -0.01245 0.00863 0.00000 -0.01295 -0.01301 -0.02546 D58 2.38664 -0.02213 0.00000 0.01347 0.01396 2.40060 D59 2.11279 -0.00021 0.00000 -0.03141 -0.03106 2.08173 D60 -2.05260 0.00244 0.00000 -0.01602 -0.01622 -2.06882 D61 0.34650 -0.02833 0.00000 0.01039 0.01074 0.35724 D62 2.54210 -0.02661 0.00000 -0.01649 -0.01923 2.52287 D63 -1.14654 -0.01678 0.00000 -0.05451 -0.04871 -1.19524 D64 -1.43086 -0.04098 0.00000 -0.02828 -0.03103 -1.46189 D65 1.16368 -0.03116 0.00000 -0.06630 -0.06051 1.10317 D66 0.53941 -0.02613 0.00000 -0.03095 -0.03279 0.50662 D67 3.13395 -0.01630 0.00000 -0.06897 -0.06226 3.07169 D68 -3.00648 0.06346 0.00000 0.07598 0.07485 -2.93163 D69 0.77814 0.01245 0.00000 0.05039 0.04967 0.82781 D70 -1.06341 0.07210 0.00000 0.02837 0.02737 -1.03603 D71 2.72121 0.02109 0.00000 0.00278 0.00219 2.72341 D72 1.30975 0.05058 0.00000 0.06223 0.06159 1.37134 D73 -1.18882 -0.00043 0.00000 0.03664 0.03641 -1.15240 D74 0.00337 -0.00157 0.00000 0.00335 0.00339 0.00677 D75 2.32061 -0.00701 0.00000 0.00087 0.00094 2.32155 D76 -1.89825 -0.01378 0.00000 -0.00301 -0.00290 -1.90115 D77 -2.31729 0.00592 0.00000 0.00176 0.00172 -2.31557 D78 -0.00006 0.00048 0.00000 -0.00073 -0.00073 -0.00079 D79 2.06427 -0.00628 0.00000 -0.00461 -0.00457 2.05970 D80 1.90137 0.01189 0.00000 0.00565 0.00561 1.90699 D81 -2.06458 0.00645 0.00000 0.00317 0.00316 -2.06142 D82 -0.00025 -0.00031 0.00000 -0.00072 -0.00068 -0.00093 D83 1.07442 -0.00731 0.00000 -0.03474 -0.03500 1.03942 D84 -2.88310 0.08730 0.00000 0.02203 0.02063 -2.86247 D85 -1.16917 0.09195 0.00000 0.06093 0.05952 -1.10965 D86 3.01833 -0.10550 0.00000 -0.13616 -0.12305 2.89528 Item Value Threshold Converged? Maximum Force 0.193279 0.000450 NO RMS Force 0.034062 0.000300 NO Maximum Displacement 0.292672 0.001800 NO RMS Displacement 0.037799 0.001200 NO Predicted change in Energy=-1.030848D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.826168 1.864636 0.028529 2 6 0 -4.452586 1.705385 0.308107 3 6 0 -5.440807 4.323650 0.327071 4 6 0 -6.364645 3.304942 0.030017 5 1 0 -6.203791 1.317804 -0.859228 6 1 0 -7.004001 3.475736 -0.859654 7 6 0 -3.686017 2.770249 -1.511547 8 1 0 -2.579488 2.734172 -1.530731 9 6 0 -4.090842 4.008175 -1.551437 10 1 0 -3.252025 4.733210 -1.568743 11 1 0 -5.826822 5.362991 0.312010 12 1 0 -4.067516 0.664291 0.300443 13 6 0 -4.378401 4.041571 1.295565 14 1 0 -3.549667 4.779099 1.303644 15 1 0 -4.975385 4.208786 2.219541 16 6 0 -3.839512 2.609362 1.290730 17 1 0 -2.729313 2.604851 1.295499 18 1 0 -4.174889 2.085663 2.211577 19 6 0 -5.239168 4.343039 -2.423666 20 6 0 -4.321540 2.483221 -2.772488 21 8 0 -4.323139 3.791993 -3.547083 22 8 0 -3.986609 1.282249 -3.013544 23 8 0 -6.045427 5.386207 -2.260440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410764 0.000000 3 C 2.506867 2.798616 0.000000 4 C 1.537674 2.508363 1.406941 0.000000 5 H 1.108935 2.140003 3.320325 2.182967 0.000000 6 H 2.184445 3.317759 2.137954 1.108811 2.301522 7 C 2.787869 2.243369 2.978735 3.136457 2.978977 8 H 3.705174 2.819259 3.763644 4.133899 3.948745 9 C 3.178429 2.981880 2.334678 2.857571 3.490244 10 H 4.172075 3.759207 2.924486 3.779469 4.569610 11 H 3.509822 3.907252 1.108812 2.145773 4.228172 12 H 2.146537 1.110051 3.908650 3.510408 2.517059 13 C 2.905246 2.537389 1.465011 2.467670 3.923530 14 H 3.911838 3.354709 2.176590 3.423356 4.868568 15 H 3.319549 3.192791 1.952244 2.746087 4.398361 16 C 2.468718 1.469211 2.536055 2.906807 3.446775 17 H 3.426900 2.180287 3.353256 3.912443 4.286180 18 H 2.746138 1.960848 3.187868 3.322782 3.759773 19 C 3.535578 3.877952 2.758186 2.892214 3.539775 20 C 3.239174 3.179979 3.774547 3.564202 2.926026 21 O 4.331143 4.385565 4.067052 4.147362 4.108896 22 O 3.602411 3.380762 4.746001 4.360001 3.091640 23 O 4.205819 4.762671 2.861783 3.111231 4.305854 6 7 8 9 10 6 H 0.000000 7 C 3.454228 0.000000 8 H 4.536141 1.107283 0.000000 9 C 3.041142 1.303049 1.976792 0.000000 10 H 4.020121 2.011178 2.109480 1.108869 0.000000 11 H 2.514017 3.825012 4.566351 2.884716 3.250144 12 H 4.227645 2.804266 3.138763 3.822508 4.551372 13 C 3.443677 3.158407 3.596294 2.861683 3.154576 14 H 4.279140 3.461123 3.627210 3.006441 2.888131 15 H 3.759533 4.201533 4.688214 3.878523 4.194769 16 C 3.922849 2.811086 3.092552 3.177698 3.610050 17 H 4.865807 2.970210 2.833152 3.453712 3.606525 18 H 4.400981 3.816976 4.119555 4.226511 4.706592 19 C 2.512565 2.391215 3.234144 1.480395 2.198151 20 C 3.440874 1.440919 2.153992 1.967148 2.766824 21 O 3.809110 2.365015 2.867922 2.020717 2.438648 22 O 4.307584 2.135532 2.507350 3.095044 3.812637 23 O 2.555576 3.601513 4.424760 2.494405 2.950923 11 12 13 14 15 11 H 0.000000 12 H 5.017277 0.000000 13 C 2.193502 3.534535 0.000000 14 H 2.551412 4.266876 1.109421 0.000000 15 H 2.386590 4.131659 1.112692 1.787959 0.000000 16 C 3.534087 2.194528 1.530245 2.189050 2.170497 17 H 4.262528 2.558652 2.187157 2.323876 2.910550 18 H 4.132568 2.384169 2.169349 2.910300 2.269033 19 C 2.978181 4.725116 3.829423 4.115508 4.652632 20 C 4.480299 3.579936 4.356690 4.741487 5.322165 21 O 4.429639 4.965010 4.849390 5.010209 5.818342 22 O 5.576572 3.372081 5.131840 5.572880 6.076799 23 O 2.581827 5.724225 4.151168 4.393187 4.754108 16 17 18 19 20 16 C 0.000000 17 H 1.110218 0.000000 18 H 1.111169 1.788420 0.000000 19 C 4.331445 4.811742 5.264401 0.000000 20 C 4.093654 4.370183 5.002046 2.103008 0.000000 21 O 5.003694 5.234519 6.007971 1.550751 1.520817 22 O 4.506622 4.679522 5.289879 3.359359 1.269890 23 O 5.018739 5.601541 5.864422 1.328494 3.414866 21 22 23 21 O 0.000000 22 O 2.587804 0.000000 23 O 2.676424 4.652781 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233224 -0.667667 1.499971 2 6 0 1.476463 -1.400052 0.318996 3 6 0 1.279802 1.378951 0.053055 4 6 0 1.115957 0.858151 1.349745 5 1 0 0.416512 -1.050719 2.144942 6 1 0 0.237936 1.232233 1.914193 7 6 0 -0.463877 -0.916406 -0.697799 8 1 0 -0.519902 -1.441132 -1.671245 9 6 0 -0.607736 0.366395 -0.875737 10 1 0 -0.725258 0.640571 -1.943729 11 1 0 1.179039 2.477734 -0.056424 12 1 0 1.554825 -2.501573 0.431801 13 6 0 2.231474 0.723191 -0.847255 14 1 0 2.138369 1.014780 -1.913614 15 1 0 3.156287 1.202244 -0.455704 16 6 0 2.344619 -0.795812 -0.700700 17 1 0 2.309252 -1.292290 -1.693093 18 1 0 3.323162 -1.050326 -0.239860 19 6 0 -1.465587 1.114187 0.071083 20 6 0 -1.667345 -0.979014 0.092133 21 8 0 -2.563550 0.136659 -0.422623 22 8 0 -1.803944 -2.217448 0.337579 23 8 0 -1.374030 2.415405 0.322767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2158124 0.8402865 0.6308481 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 806.9115439103 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.003097 0.002256 0.016989 Ang= -2.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.213886560 A.U. after 20 cycles NFock= 20 Conv=0.59D-08 -V/T= 2.0029 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 0.013827481 0.068126878 -0.043417285 2 6 -0.046238227 -0.028078094 -0.017971942 3 6 -0.047492136 -0.003931861 -0.013790055 4 6 0.065227199 -0.043014783 -0.048443814 5 1 -0.003999736 -0.007856544 0.034297132 6 1 -0.011623882 0.002338988 0.038936631 7 6 0.008431436 0.025246972 0.022554753 8 1 -0.024570554 -0.027109614 0.007636478 9 6 0.001938240 0.131621783 0.128252883 10 1 -0.037744240 0.011462015 0.016895031 11 1 0.017422686 -0.019619204 -0.013439715 12 1 0.001616638 0.025972470 -0.015270818 13 6 0.000106382 0.022680214 0.046787310 14 1 -0.017307970 -0.010160423 -0.004532612 15 1 0.024843141 -0.004462588 0.001774715 16 6 0.017881577 -0.015358369 0.039842644 17 1 -0.019564852 -0.004207521 -0.004576646 18 1 0.014725748 0.017481424 -0.000275586 19 6 0.008518219 0.187405938 0.019859572 20 6 0.127209998 -0.194212040 -0.039958059 21 8 -0.106946774 -0.055640606 -0.026688458 22 8 -0.069997898 0.074333455 -0.072323808 23 8 0.083737525 -0.153018491 -0.056148351 ------------------------------------------------------------------- Cartesian Forces: Max 0.194212040 RMS 0.057258955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.177872875 RMS 0.029646342 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 --- -0.11638 -0.01632 -0.00339 0.00065 0.00490 Eigenvalues --- 0.01296 0.01349 0.01681 0.01925 0.02026 Eigenvalues --- 0.02131 0.02588 0.02793 0.03277 0.03333 Eigenvalues --- 0.03547 0.04024 0.04321 0.04518 0.04674 Eigenvalues --- 0.05091 0.05261 0.05397 0.05746 0.05994 Eigenvalues --- 0.07074 0.08522 0.08644 0.09242 0.09325 Eigenvalues --- 0.09468 0.09869 0.10437 0.10978 0.11247 Eigenvalues --- 0.11699 0.12182 0.13627 0.15693 0.16871 Eigenvalues --- 0.18439 0.21051 0.22212 0.23262 0.27460 Eigenvalues --- 0.28786 0.29303 0.29451 0.29654 0.29849 Eigenvalues --- 0.29983 0.30107 0.30163 0.30485 0.30614 Eigenvalues --- 0.31195 0.32601 0.33791 0.37112 0.42135 Eigenvalues --- 0.52672 0.62175 0.65832 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 0.56291 0.55830 0.24697 -0.18445 -0.18110 R13 D58 D60 R24 D55 1 -0.11441 0.10537 -0.10165 0.09360 0.09066 RFO step: Lambda0=1.835094022D-02 Lambda=-2.93042598D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.03607250 RMS(Int)= 0.00235224 Iteration 2 RMS(Cart)= 0.00212893 RMS(Int)= 0.00078553 Iteration 3 RMS(Cart)= 0.00000843 RMS(Int)= 0.00078549 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66596 -0.02780 0.00000 -0.02394 -0.02398 2.64197 R2 2.90578 -0.04631 0.00000 -0.01013 -0.01042 2.89536 R3 2.09558 -0.02222 0.00000 -0.01162 -0.01162 2.08397 R4 4.23935 -0.00901 0.00000 -0.00908 -0.00924 4.23011 R5 2.09769 -0.02369 0.00000 -0.01227 -0.01227 2.08542 R6 2.77641 0.03575 0.00000 0.01622 0.01610 2.79250 R7 2.65873 -0.01829 0.00000 -0.03121 -0.03143 2.62731 R8 4.41190 -0.00881 0.00000 0.13675 0.13704 4.54895 R9 2.09535 -0.02427 0.00000 -0.01003 -0.01003 2.08532 R10 2.76847 0.02934 0.00000 0.01255 0.01273 2.78120 R11 2.09535 -0.02418 0.00000 -0.01049 -0.01049 2.08485 R12 2.09246 -0.02380 0.00000 -0.01186 -0.01186 2.08060 R13 2.46241 0.08230 0.00000 0.01317 0.01442 2.47682 R14 2.72294 0.11221 0.00000 0.02807 0.02811 2.75105 R15 2.09546 -0.02132 0.00000 -0.01213 -0.01213 2.08333 R16 2.79754 0.00745 0.00000 -0.01709 -0.01714 2.78040 R17 2.09650 -0.01972 0.00000 -0.01054 -0.01054 2.08596 R18 2.10268 -0.01253 0.00000 -0.00683 -0.00683 2.09586 R19 2.89174 0.00513 0.00000 0.00579 0.00585 2.89760 R20 2.09801 -0.01957 0.00000 -0.00962 -0.00962 2.08839 R21 2.09981 -0.01291 0.00000 -0.00855 -0.00855 2.09126 R22 2.93049 0.00943 0.00000 0.02450 0.02519 2.95569 R23 2.51049 -0.17787 0.00000 -0.20491 -0.20491 2.30558 R24 2.87393 0.00747 0.00000 -0.05635 -0.05796 2.81596 R25 2.39974 -0.07503 0.00000 0.00273 0.00273 2.40248 A1 2.03365 0.00555 0.00000 0.00760 0.00773 2.04138 A2 2.02032 0.00403 0.00000 0.00364 0.00351 2.02383 A3 1.92135 0.00364 0.00000 0.00564 0.00538 1.92672 A4 1.68945 0.00052 0.00000 0.00472 0.00479 1.69423 A5 2.02891 0.01024 0.00000 0.00174 0.00151 2.03042 A6 2.05937 -0.00280 0.00000 -0.00002 0.00006 2.05943 A7 1.89763 -0.01280 0.00000 -0.01851 -0.01836 1.87927 A8 1.67885 0.01035 0.00000 0.01150 0.01120 1.69005 A9 2.02297 -0.00643 0.00000 -0.00023 -0.00004 2.02293 A10 1.68299 -0.00500 0.00000 -0.00160 -0.00138 1.68161 A11 2.03447 0.00668 0.00000 0.00640 0.00622 2.04069 A12 2.06729 -0.00316 0.00000 0.00808 0.00800 2.07529 A13 1.89339 -0.00843 0.00000 -0.00826 -0.00837 1.88503 A14 1.65748 0.01025 0.00000 -0.01779 -0.01776 1.63972 A15 2.02854 -0.00192 0.00000 0.00158 0.00135 2.02988 A16 2.03585 0.01921 0.00000 0.00455 0.00449 2.04034 A17 1.92349 -0.00447 0.00000 0.00025 0.00014 1.92363 A18 2.02250 0.00259 0.00000 0.01130 0.01120 2.03370 A19 1.91778 -0.00083 0.00000 0.00208 0.00191 1.91968 A20 1.94940 -0.01684 0.00000 0.01420 0.01464 1.96404 A21 2.05392 -0.00570 0.00000 -0.03707 -0.03832 2.01560 A22 1.91866 0.00187 0.00000 0.00122 0.00077 1.91943 A23 2.00325 -0.00619 0.00000 0.00283 0.00295 2.00620 A24 1.59623 0.03152 0.00000 0.02321 0.02410 1.62033 A25 1.85811 -0.00412 0.00000 -0.02923 -0.03025 1.82786 A26 1.94079 -0.00747 0.00000 0.02966 0.02958 1.97037 A27 1.56578 0.03522 0.00000 -0.03251 -0.03270 1.53308 A28 1.96778 0.02260 0.00000 0.02647 0.02721 1.99499 A29 2.06453 -0.04112 0.00000 -0.01652 -0.01778 2.04675 A30 2.01494 -0.00205 0.00000 0.00919 0.00935 2.02429 A31 2.00262 -0.00409 0.00000 -0.00356 -0.00359 1.99902 A32 1.70212 0.02249 0.00000 0.01050 0.01049 1.71261 A33 2.01917 -0.01552 0.00000 -0.00506 -0.00499 2.01418 A34 1.87007 -0.00562 0.00000 -0.00304 -0.00301 1.86706 A35 1.93816 0.01397 0.00000 0.00758 0.00758 1.94574 A36 1.90945 -0.01113 0.00000 -0.00686 -0.00688 1.90257 A37 2.01643 -0.00100 0.00000 -0.00455 -0.00482 2.01161 A38 2.00165 -0.00831 0.00000 -0.00479 -0.00468 1.99697 A39 1.70957 0.01517 0.00000 0.01385 0.01392 1.72348 A40 1.93472 0.00797 0.00000 0.00543 0.00551 1.94022 A41 1.90943 -0.01108 0.00000 -0.00761 -0.00753 1.90190 A42 1.87166 -0.00324 0.00000 -0.00199 -0.00201 1.86964 A43 1.45881 0.08065 0.00000 0.03296 0.03183 1.49064 A44 2.18461 0.00039 0.00000 0.07391 0.07571 2.26032 A45 2.38405 -0.02721 0.00000 -0.04427 -0.04956 2.33449 A46 1.84913 0.01001 0.00000 0.01650 0.01430 1.86342 A47 1.81128 0.11539 0.00000 0.05043 0.05100 1.86228 A48 2.37095 -0.06372 0.00000 -0.02188 -0.02292 2.34803 A49 1.50820 0.02577 0.00000 0.02559 0.02630 1.53449 D1 -1.13256 -0.01129 0.00000 -0.01746 -0.01721 -1.14977 D2 -3.13601 -0.00028 0.00000 0.00078 0.00090 -3.13511 D3 0.62570 0.00032 0.00000 -0.00153 -0.00155 0.62415 D4 1.16826 0.00491 0.00000 0.00368 0.00388 1.17214 D5 -0.83519 0.01592 0.00000 0.02192 0.02199 -0.81319 D6 2.92652 0.01652 0.00000 0.01961 0.01955 2.94607 D7 -0.01415 -0.00197 0.00000 -0.00761 -0.00751 -0.02166 D8 2.33919 0.01671 0.00000 0.01437 0.01440 2.35359 D9 -2.35971 -0.01740 0.00000 -0.02663 -0.02656 -2.38626 D10 -0.00637 0.00128 0.00000 -0.00465 -0.00465 -0.01101 D11 -3.09969 -0.00853 0.00000 0.03642 0.03660 -3.06309 D12 1.04942 0.00111 0.00000 0.02377 0.02414 1.07356 D13 -0.76331 -0.02451 0.00000 0.00565 0.00603 -0.75728 D14 -0.99290 -0.00128 0.00000 0.03425 0.03427 -0.95863 D15 -3.12698 0.00835 0.00000 0.02160 0.02181 -3.10517 D16 1.34347 -0.01726 0.00000 0.00348 0.00370 1.34717 D17 1.10245 -0.00779 0.00000 0.03327 0.03331 1.13575 D18 -1.03163 0.00184 0.00000 0.02062 0.02084 -1.01079 D19 -2.84436 -0.02377 0.00000 0.00250 0.00273 -2.84163 D20 -0.61623 0.00481 0.00000 0.00688 0.00688 -0.60934 D21 -2.89950 0.00237 0.00000 0.00827 0.00828 -2.89122 D22 1.40844 0.00051 0.00000 0.00449 0.00448 1.41291 D23 1.14828 0.01063 0.00000 0.01880 0.01876 1.16704 D24 -1.13499 0.00818 0.00000 0.02018 0.02016 -1.11483 D25 -3.11024 0.00633 0.00000 0.01640 0.01635 -3.09388 D26 -3.13978 -0.00040 0.00000 0.00390 0.00391 -3.13587 D27 0.86014 -0.00285 0.00000 0.00528 0.00531 0.86544 D28 -1.11511 -0.00470 0.00000 0.00150 0.00150 -1.11361 D29 1.12864 0.00692 0.00000 -0.00714 -0.00708 1.12156 D30 -1.18040 -0.01031 0.00000 -0.02525 -0.02522 -1.20562 D31 3.12521 -0.00362 0.00000 -0.01554 -0.01555 3.10966 D32 0.81618 -0.02085 0.00000 -0.03364 -0.03369 0.78249 D33 -0.60298 -0.00146 0.00000 0.01268 0.01268 -0.59030 D34 -2.91201 -0.01868 0.00000 -0.00542 -0.00546 -2.91747 D35 -1.00717 0.01923 0.00000 0.03158 0.03123 -0.97593 D36 3.12641 -0.00138 0.00000 0.00016 -0.00008 3.12633 D37 1.07882 -0.01297 0.00000 -0.00152 -0.00125 1.07757 D38 -3.11571 0.01692 0.00000 0.02797 0.02774 -3.08797 D39 1.01786 -0.00369 0.00000 -0.00345 -0.00357 1.01429 D40 -1.02972 -0.01528 0.00000 -0.00513 -0.00475 -1.03447 D41 1.07682 0.01702 0.00000 0.03639 0.03610 1.11291 D42 -1.07280 -0.00359 0.00000 0.00497 0.00479 -1.06801 D43 -3.12039 -0.01518 0.00000 0.00328 0.00361 -3.11677 D44 2.89310 -0.00658 0.00000 -0.01209 -0.01203 2.88107 D45 -1.42048 -0.00193 0.00000 -0.01095 -0.01091 -1.43139 D46 0.60080 -0.00742 0.00000 -0.01463 -0.01463 0.58617 D47 1.14651 -0.00604 0.00000 -0.00167 -0.00173 1.14478 D48 3.11611 -0.00139 0.00000 -0.00054 -0.00060 3.11551 D49 -1.14580 -0.00688 0.00000 -0.00422 -0.00432 -1.15012 D50 -0.83314 -0.00158 0.00000 0.01762 0.01762 -0.81552 D51 1.13646 0.00306 0.00000 0.01875 0.01875 1.15521 D52 -3.12544 -0.00243 0.00000 0.01507 0.01503 -3.11042 D53 -0.02452 -0.00574 0.00000 -0.03140 -0.03107 -0.05560 D54 2.10811 -0.00400 0.00000 0.00186 0.00157 2.10969 D55 -1.74901 -0.02979 0.00000 0.03114 0.03084 -1.71817 D56 -2.15809 0.00545 0.00000 -0.04455 -0.04419 -2.20228 D57 -0.02546 0.00719 0.00000 -0.01129 -0.01154 -0.03700 D58 2.40060 -0.01859 0.00000 0.01799 0.01773 2.41833 D59 2.08173 -0.00148 0.00000 -0.05764 -0.05791 2.02382 D60 -2.06882 0.00026 0.00000 -0.02438 -0.02526 -2.09408 D61 0.35724 -0.02552 0.00000 0.00490 0.00401 0.36125 D62 2.52287 -0.03136 0.00000 -0.00504 -0.00569 2.51719 D63 -1.19524 -0.00565 0.00000 0.02514 0.02577 -1.16948 D64 -1.46189 -0.04574 0.00000 -0.03887 -0.03958 -1.50148 D65 1.10317 -0.02002 0.00000 -0.00869 -0.00813 1.09504 D66 0.50662 -0.02889 0.00000 -0.02500 -0.02547 0.48115 D67 3.07169 -0.00318 0.00000 0.00518 0.00598 3.07767 D68 -2.93163 0.05563 0.00000 0.09823 0.09835 -2.83328 D69 0.82781 0.00971 0.00000 0.06907 0.06675 0.89456 D70 -1.03603 0.06360 0.00000 0.04332 0.04361 -0.99242 D71 2.72341 0.01768 0.00000 0.01416 0.01201 2.73542 D72 1.37134 0.04626 0.00000 0.07978 0.08017 1.45151 D73 -1.15240 0.00034 0.00000 0.05063 0.04857 -1.10383 D74 0.00677 -0.00141 0.00000 0.00490 0.00489 0.01165 D75 2.32155 -0.00656 0.00000 -0.00104 -0.00108 2.32047 D76 -1.90115 -0.01261 0.00000 -0.00493 -0.00492 -1.90607 D77 -2.31557 0.00556 0.00000 0.00739 0.00737 -2.30820 D78 -0.00079 0.00041 0.00000 0.00144 0.00141 0.00062 D79 2.05970 -0.00563 0.00000 -0.00244 -0.00244 2.05727 D80 1.90699 0.01098 0.00000 0.01082 0.01082 1.91781 D81 -2.06142 0.00583 0.00000 0.00488 0.00486 -2.05656 D82 -0.00093 -0.00022 0.00000 0.00099 0.00101 0.00009 D83 1.03942 -0.01097 0.00000 -0.01803 -0.01794 1.02148 D84 -2.86247 0.07810 0.00000 0.11503 0.11010 -2.75238 D85 -1.10965 0.07936 0.00000 0.06154 0.06042 -1.04923 D86 2.89528 -0.07672 0.00000 -0.03356 -0.03222 2.86307 Item Value Threshold Converged? Maximum Force 0.177873 0.000450 NO RMS Force 0.029646 0.000300 NO Maximum Displacement 0.160344 0.001800 NO RMS Displacement 0.036179 0.001200 NO Predicted change in Energy=-9.121845D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.807082 1.876219 0.010885 2 6 0 -4.446232 1.720844 0.291155 3 6 0 -5.471408 4.320460 0.359017 4 6 0 -6.362659 3.303903 0.034605 5 1 0 -6.183395 1.332039 -0.871383 6 1 0 -7.008361 3.476350 -0.843182 7 6 0 -3.668936 2.787673 -1.516738 8 1 0 -2.570481 2.720574 -1.550081 9 6 0 -4.042271 4.043375 -1.558115 10 1 0 -3.208401 4.764216 -1.579203 11 1 0 -5.863574 5.351843 0.345869 12 1 0 -4.055721 0.689020 0.265022 13 6 0 -4.397743 4.043264 1.326718 14 1 0 -3.588634 4.793997 1.341193 15 1 0 -4.985354 4.182533 2.256973 16 6 0 -3.838781 2.615721 1.298071 17 1 0 -2.733660 2.619819 1.298200 18 1 0 -4.162736 2.084093 2.212996 19 6 0 -5.202011 4.374463 -2.400837 20 6 0 -4.341712 2.471171 -2.768348 21 8 0 -4.380955 3.729582 -3.565462 22 8 0 -4.071459 1.257095 -3.031554 23 8 0 -5.966191 5.323032 -2.331627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398072 0.000000 3 C 2.491624 2.795281 0.000000 4 C 1.532159 2.498917 1.390310 0.000000 5 H 1.102787 2.126123 3.309301 2.177429 0.000000 6 H 2.175527 3.306513 2.126036 1.103258 2.297702 7 C 2.781375 2.238479 3.019403 3.151079 2.976216 8 H 3.691224 2.812125 3.823567 4.151158 3.929606 9 C 3.205134 2.996187 2.407198 2.909944 3.522408 10 H 4.197862 3.780553 3.012444 3.832262 4.596895 11 H 3.492187 3.898206 1.103503 2.130735 4.212223 12 H 2.131030 1.103558 3.898764 3.494662 2.496374 13 C 2.900644 2.543300 1.471746 2.465179 3.920579 14 H 3.899315 3.358917 2.175716 3.409218 4.859365 15 H 3.322535 3.196093 1.964054 2.758239 4.398549 16 C 2.465344 1.477729 2.540360 2.905151 3.442613 17 H 3.414095 2.180642 3.357009 3.903112 4.273891 18 H 2.756152 1.976308 3.186094 3.327609 3.763248 19 C 3.524733 3.854831 2.773498 2.902513 3.543825 20 C 3.197720 3.151900 3.804799 3.554464 2.878871 21 O 4.273061 4.348883 4.115794 4.131444 4.031757 22 O 3.556984 3.375783 4.779125 4.340547 3.021958 23 O 4.170516 4.707974 2.913680 3.135781 4.255293 6 7 8 9 10 6 H 0.000000 7 C 3.475587 0.000000 8 H 4.556937 1.101007 0.000000 9 C 3.103278 1.310678 1.978897 0.000000 10 H 4.079218 2.030447 2.141089 1.102450 0.000000 11 H 2.498371 3.854959 4.621976 2.941834 3.331840 12 H 4.208966 2.780039 3.102861 3.817814 4.552618 13 C 3.441683 3.192633 3.655730 2.906651 3.221596 14 H 4.266406 3.492785 3.700700 3.029060 2.945195 15 H 3.768582 4.233141 4.739472 3.932387 4.267571 16 C 3.920699 2.825166 3.119543 3.199594 3.645836 17 H 4.857183 2.970992 2.854730 3.449277 3.619843 18 H 4.401838 3.827503 4.135351 4.251420 4.740737 19 C 2.548686 2.376942 3.222435 1.471325 2.191226 20 C 3.439137 1.455792 2.164171 2.006528 2.820729 21 O 3.791859 2.364621 2.890964 2.059760 2.527958 22 O 4.282459 2.190744 2.566995 3.152020 3.892825 23 O 2.590719 3.517025 4.349074 2.436660 2.912700 11 12 13 14 15 11 H 0.000000 12 H 5.001678 0.000000 13 C 2.196156 3.534845 0.000000 14 H 2.545037 4.269326 1.103842 0.000000 15 H 2.406423 4.127556 1.109080 1.778586 0.000000 16 C 3.534521 2.196913 1.533342 2.193016 2.165415 17 H 4.262306 2.557985 2.190019 2.336638 2.903696 18 H 4.130036 2.398391 2.163115 2.904000 2.254348 19 C 2.989538 4.690765 3.827689 4.096557 4.666795 20 C 4.506960 3.529757 4.386819 4.780269 5.347606 21 O 4.486469 4.901367 4.902254 5.082913 5.871219 22 O 5.602287 3.345201 5.183023 5.644794 6.112439 23 O 2.679617 5.645046 4.181067 4.407069 4.828875 16 17 18 19 20 16 C 0.000000 17 H 1.105129 0.000000 18 H 1.106645 1.779358 0.000000 19 C 4.316653 4.780629 5.254840 0.000000 20 C 4.099951 4.375471 4.999565 2.120778 0.000000 21 O 5.018824 5.253605 6.012140 1.564083 1.490144 22 O 4.543749 4.732176 5.310137 3.375490 1.271335 23 O 5.003011 5.561678 5.864876 1.220059 3.311007 21 22 23 21 O 0.000000 22 O 2.548340 0.000000 23 O 2.564060 4.540016 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189358 -0.718392 1.472195 2 6 0 1.434046 -1.418134 0.286828 3 6 0 1.340911 1.370783 0.122908 4 6 0 1.124453 0.809384 1.376280 5 1 0 0.363872 -1.099668 2.096167 6 1 0 0.258665 1.190574 1.943980 7 6 0 -0.474420 -0.878161 -0.750947 8 1 0 -0.539988 -1.404205 -1.715933 9 6 0 -0.597459 0.413558 -0.935887 10 1 0 -0.701112 0.712910 -1.991842 11 1 0 1.263529 2.468961 0.047185 12 1 0 1.472370 -2.518131 0.366693 13 6 0 2.289622 0.719054 -0.794280 14 1 0 2.220004 1.057826 -1.842542 15 1 0 3.226217 1.143225 -0.378434 16 6 0 2.349492 -0.810287 -0.701182 17 1 0 2.311697 -1.272905 -1.704111 18 1 0 3.312329 -1.105363 -0.242339 19 6 0 -1.422746 1.157120 0.028899 20 6 0 -1.675033 -0.948209 0.069390 21 8 0 -2.562800 0.164221 -0.372079 22 8 0 -1.855160 -2.175186 0.349345 23 8 0 -1.399156 2.341774 0.319729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2385359 0.8312245 0.6320995 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.4990325970 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.008044 0.003574 0.006687 Ang= -1.27 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.295966899 A.U. after 19 cycles NFock= 19 Conv=0.53D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011055739 0.064631665 -0.042175168 2 6 -0.040292022 -0.025398038 -0.008834748 3 6 -0.042515604 -0.001997731 -0.006733829 4 6 0.060133103 -0.040852912 -0.047362246 5 1 -0.005044769 -0.009740632 0.031186196 6 1 -0.013287508 0.002262872 0.035492416 7 6 0.004264259 0.033149265 0.004907857 8 1 -0.020974163 -0.027261454 0.009338150 9 6 0.012889038 0.103048309 0.110657089 10 1 -0.032812078 0.010827058 0.017868894 11 1 0.016371889 -0.015510750 -0.013356714 12 1 0.003086182 0.022492711 -0.014623264 13 6 -0.002324961 0.019175834 0.041139876 14 1 -0.014052541 -0.008850480 -0.004849170 15 1 0.022123205 -0.003153280 0.001636039 16 6 0.014626232 -0.015169932 0.034092365 17 1 -0.016389395 -0.003311159 -0.004716657 18 1 0.013181296 0.015033963 0.000326751 19 6 0.053939191 0.115471350 -0.007321909 20 6 0.117221888 -0.185407174 -0.042441697 21 8 -0.099550158 -0.055102005 -0.008507478 22 8 -0.065156430 0.084694446 -0.051854018 23 8 0.023507608 -0.079031929 -0.033868737 ------------------------------------------------------------------- Cartesian Forces: Max 0.185407174 RMS 0.047422987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099721944 RMS 0.023718024 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 --- -0.12819 -0.05625 0.00061 0.00458 0.01150 Eigenvalues --- 0.01289 0.01676 0.01904 0.02016 0.02076 Eigenvalues --- 0.02492 0.02549 0.03040 0.03307 0.03493 Eigenvalues --- 0.03701 0.03999 0.04426 0.04434 0.04626 Eigenvalues --- 0.05004 0.05260 0.05421 0.05760 0.06013 Eigenvalues --- 0.07033 0.08597 0.08945 0.09271 0.09422 Eigenvalues --- 0.09859 0.10369 0.10578 0.11217 0.11303 Eigenvalues --- 0.12130 0.13606 0.15623 0.16804 0.18176 Eigenvalues --- 0.20897 0.22181 0.22889 0.27015 0.27947 Eigenvalues --- 0.28786 0.29355 0.29626 0.29656 0.29947 Eigenvalues --- 0.29987 0.30112 0.30414 0.30526 0.31036 Eigenvalues --- 0.31546 0.32645 0.37068 0.38796 0.42143 Eigenvalues --- 0.52013 0.62227 0.66006 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R7 R1 1 0.60207 0.45757 0.21203 -0.17684 -0.16391 R23 D72 D59 D55 D73 1 0.15174 0.14068 -0.11922 0.11789 0.11773 RFO step: Lambda0=2.364525125D-03 Lambda=-2.26116530D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.04326614 RMS(Int)= 0.00339506 Iteration 2 RMS(Cart)= 0.00308268 RMS(Int)= 0.00149586 Iteration 3 RMS(Cart)= 0.00001761 RMS(Int)= 0.00149577 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00149577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64197 -0.02197 0.00000 0.00600 0.00565 2.64762 R2 2.89536 -0.04235 0.00000 -0.07405 -0.07476 2.82060 R3 2.08397 -0.01842 0.00000 -0.01465 -0.01465 2.06931 R4 4.23011 -0.00616 0.00000 -0.10875 -0.10903 4.12109 R5 2.08542 -0.01959 0.00000 -0.01565 -0.01565 2.06977 R6 2.79250 0.02991 0.00000 0.02138 0.02150 2.81400 R7 2.62731 -0.01291 0.00000 0.00134 0.00103 2.62834 R8 4.54895 -0.00610 0.00000 0.04475 0.04524 4.59418 R9 2.08532 -0.02016 0.00000 -0.01548 -0.01548 2.06983 R10 2.78120 0.02476 0.00000 0.01591 0.01610 2.79730 R11 2.08485 -0.02011 0.00000 -0.01372 -0.01372 2.07113 R12 2.08060 -0.01955 0.00000 -0.01367 -0.01367 2.06693 R13 2.47682 0.06758 0.00000 0.04059 0.04263 2.51945 R14 2.75105 0.09068 0.00000 0.03299 0.03266 2.78371 R15 2.08333 -0.01808 0.00000 -0.01669 -0.01669 2.06664 R16 2.78040 0.01111 0.00000 -0.01517 -0.01452 2.76588 R17 2.08596 -0.01638 0.00000 -0.01346 -0.01346 2.07249 R18 2.09586 -0.01075 0.00000 -0.00870 -0.00870 2.08716 R19 2.89760 0.00474 0.00000 0.00760 0.00797 2.90557 R20 2.08839 -0.01640 0.00000 -0.01241 -0.01241 2.07598 R21 2.09126 -0.01081 0.00000 -0.01017 -0.01017 2.08108 R22 2.95569 0.00878 0.00000 0.00288 0.00323 2.95892 R23 2.30558 -0.07809 0.00000 0.03560 0.03560 2.34117 R24 2.81596 -0.00114 0.00000 -0.09600 -0.09832 2.71764 R25 2.40248 -0.08400 0.00000 -0.09471 -0.09471 2.30776 A1 2.04138 0.00470 0.00000 0.01164 0.01170 2.05308 A2 2.02383 0.00404 0.00000 0.00341 0.00302 2.02685 A3 1.92672 0.00346 0.00000 0.01326 0.01285 1.93957 A4 1.69423 0.00017 0.00000 -0.00023 0.00002 1.69425 A5 2.03042 0.00867 0.00000 0.00552 0.00509 2.03551 A6 2.05943 -0.00140 0.00000 -0.00364 -0.00353 2.05590 A7 1.87927 -0.01134 0.00000 -0.01923 -0.01918 1.86009 A8 1.69005 0.00828 0.00000 0.02319 0.02289 1.71294 A9 2.02293 -0.00560 0.00000 -0.00419 -0.00384 2.01909 A10 1.68161 -0.00394 0.00000 -0.00816 -0.00752 1.67409 A11 2.04069 0.00563 0.00000 0.00569 0.00524 2.04593 A12 2.07529 -0.00209 0.00000 0.00605 0.00595 2.08124 A13 1.88503 -0.00767 0.00000 -0.00701 -0.00735 1.87768 A14 1.63972 0.00794 0.00000 -0.00853 -0.00861 1.63111 A15 2.02988 -0.00170 0.00000 0.00133 0.00147 2.03136 A16 2.04034 0.01620 0.00000 0.00763 0.00782 2.04816 A17 1.92363 -0.00335 0.00000 0.00876 0.00843 1.93205 A18 2.03370 0.00269 0.00000 0.00798 0.00763 2.04133 A19 1.91968 -0.00237 0.00000 0.00168 0.00063 1.92031 A20 1.96404 -0.01424 0.00000 0.01240 0.01276 1.97679 A21 2.01560 -0.00732 0.00000 -0.04746 -0.04870 1.96689 A22 1.91943 0.00323 0.00000 0.00543 0.00584 1.92527 A23 2.00620 -0.00426 0.00000 -0.00442 -0.00451 2.00170 A24 1.62033 0.02857 0.00000 0.04068 0.04119 1.66152 A25 1.82786 -0.00374 0.00000 -0.02458 -0.02609 1.80177 A26 1.97037 -0.00716 0.00000 0.03344 0.03309 2.00346 A27 1.53308 0.02908 0.00000 -0.01473 -0.01530 1.51778 A28 1.99499 0.02043 0.00000 0.02756 0.02869 2.02368 A29 2.04675 -0.03565 0.00000 -0.04162 -0.04278 2.00397 A30 2.02429 -0.00106 0.00000 0.01150 0.01193 2.03622 A31 1.99902 -0.00387 0.00000 -0.00699 -0.00702 1.99201 A32 1.71261 0.02006 0.00000 0.02129 0.02137 1.73398 A33 2.01418 -0.01359 0.00000 -0.01179 -0.01185 2.00233 A34 1.86706 -0.00483 0.00000 -0.00375 -0.00373 1.86334 A35 1.94574 0.01211 0.00000 0.00967 0.00980 1.95554 A36 1.90257 -0.00958 0.00000 -0.00719 -0.00730 1.89527 A37 2.01161 -0.00121 0.00000 -0.00763 -0.00778 2.00382 A38 1.99697 -0.00730 0.00000 -0.00949 -0.00940 1.98758 A39 1.72348 0.01355 0.00000 0.02275 0.02277 1.74625 A40 1.94022 0.00691 0.00000 0.00687 0.00690 1.94713 A41 1.90190 -0.00939 0.00000 -0.00809 -0.00810 1.89380 A42 1.86964 -0.00281 0.00000 -0.00289 -0.00285 1.86679 A43 1.49064 0.06653 0.00000 0.06123 0.05798 1.54862 A44 2.26032 0.00922 0.00000 0.06143 0.06413 2.32445 A45 2.33449 -0.03230 0.00000 -0.05866 -0.06489 2.26960 A46 1.86342 0.00708 0.00000 0.02322 0.01779 1.88122 A47 1.86228 0.09972 0.00000 0.11693 0.11952 1.98180 A48 2.34803 -0.05830 0.00000 -0.07170 -0.07605 2.27198 A49 1.53449 0.02582 0.00000 0.04641 0.04846 1.58295 D1 -1.14977 -0.00963 0.00000 -0.02033 -0.02015 -1.16993 D2 -3.13511 0.00048 0.00000 0.00036 0.00050 -3.13461 D3 0.62415 -0.00028 0.00000 0.00552 0.00549 0.62964 D4 1.17214 0.00592 0.00000 0.01811 0.01824 1.19039 D5 -0.81319 0.01603 0.00000 0.03880 0.03890 -0.77429 D6 2.94607 0.01527 0.00000 0.04395 0.04388 2.98995 D7 -0.02166 -0.00160 0.00000 -0.00678 -0.00670 -0.02836 D8 2.35359 0.01596 0.00000 0.02337 0.02353 2.37712 D9 -2.38626 -0.01654 0.00000 -0.03885 -0.03895 -2.42521 D10 -0.01101 0.00102 0.00000 -0.00870 -0.00872 -0.01973 D11 -3.06309 -0.00575 0.00000 0.04191 0.04233 -3.02076 D12 1.07356 0.00182 0.00000 0.02496 0.02513 1.09869 D13 -0.75728 -0.02093 0.00000 -0.00655 -0.00556 -0.76285 D14 -0.95863 0.00010 0.00000 0.04149 0.04167 -0.91696 D15 -3.10517 0.00767 0.00000 0.02454 0.02447 -3.08070 D16 1.34717 -0.01509 0.00000 -0.00697 -0.00623 1.34094 D17 1.13575 -0.00608 0.00000 0.04083 0.04101 1.17676 D18 -1.01079 0.00149 0.00000 0.02388 0.02381 -0.98698 D19 -2.84163 -0.02126 0.00000 -0.00764 -0.00688 -2.84851 D20 -0.60934 0.00467 0.00000 0.00185 0.00194 -0.60740 D21 -2.89122 0.00295 0.00000 0.00887 0.00879 -2.88242 D22 1.41291 0.00126 0.00000 0.00291 0.00286 1.41577 D23 1.16704 0.00925 0.00000 0.01391 0.01413 1.18117 D24 -1.11483 0.00753 0.00000 0.02094 0.02098 -1.09385 D25 -3.09388 0.00584 0.00000 0.01497 0.01504 -3.07885 D26 -3.13587 -0.00104 0.00000 0.00361 0.00377 -3.13209 D27 0.86544 -0.00275 0.00000 0.01063 0.01062 0.87607 D28 -1.11361 -0.00445 0.00000 0.00466 0.00469 -1.10892 D29 1.12156 0.00581 0.00000 -0.01041 -0.01022 1.11134 D30 -1.20562 -0.01079 0.00000 -0.04280 -0.04271 -1.24832 D31 3.10966 -0.00363 0.00000 -0.02161 -0.02160 3.08806 D32 0.78249 -0.02023 0.00000 -0.05399 -0.05409 0.72840 D33 -0.59030 -0.00073 0.00000 0.00299 0.00299 -0.58731 D34 -2.91747 -0.01733 0.00000 -0.02940 -0.02949 -2.94697 D35 -0.97593 0.01704 0.00000 0.03482 0.03458 -0.94135 D36 3.12633 -0.00144 0.00000 -0.00298 -0.00347 3.12286 D37 1.07757 -0.01228 0.00000 -0.01481 -0.01541 1.06216 D38 -3.08797 0.01510 0.00000 0.03448 0.03447 -3.05351 D39 1.01429 -0.00338 0.00000 -0.00333 -0.00359 1.01070 D40 -1.03447 -0.01422 0.00000 -0.01515 -0.01553 -1.05000 D41 1.11291 0.01568 0.00000 0.03838 0.03821 1.15113 D42 -1.06801 -0.00280 0.00000 0.00057 0.00016 -1.06785 D43 -3.11677 -0.01363 0.00000 -0.01125 -0.01178 -3.12855 D44 2.88107 -0.00637 0.00000 -0.01341 -0.01319 2.86788 D45 -1.43139 -0.00213 0.00000 -0.00834 -0.00811 -1.43950 D46 0.58617 -0.00667 0.00000 -0.00865 -0.00869 0.57748 D47 1.14478 -0.00602 0.00000 -0.00011 -0.00049 1.14429 D48 3.11551 -0.00178 0.00000 0.00497 0.00458 3.12009 D49 -1.15012 -0.00631 0.00000 0.00466 0.00401 -1.14611 D50 -0.81552 -0.00119 0.00000 0.01238 0.01237 -0.80315 D51 1.15521 0.00305 0.00000 0.01746 0.01744 1.17265 D52 -3.11042 -0.00149 0.00000 0.01715 0.01687 -3.09355 D53 -0.05560 -0.00549 0.00000 -0.03332 -0.03335 -0.08895 D54 2.10969 -0.00450 0.00000 0.00826 0.00751 2.11720 D55 -1.71817 -0.02631 0.00000 0.01016 0.00962 -1.70855 D56 -2.20228 0.00521 0.00000 -0.04816 -0.04770 -2.24998 D57 -0.03700 0.00621 0.00000 -0.00659 -0.00684 -0.04383 D58 2.41833 -0.01561 0.00000 -0.00469 -0.00473 2.41360 D59 2.02382 -0.00343 0.00000 -0.06247 -0.06307 1.96075 D60 -2.09408 -0.00244 0.00000 -0.02090 -0.02221 -2.11630 D61 0.36125 -0.02425 0.00000 -0.01899 -0.02011 0.34114 D62 2.51719 -0.02876 0.00000 -0.01107 -0.01273 2.50446 D63 -1.16948 -0.00125 0.00000 0.03221 0.03501 -1.13446 D64 -1.50148 -0.04391 0.00000 -0.06055 -0.06198 -1.56345 D65 1.09504 -0.01641 0.00000 -0.01727 -0.01423 1.08081 D66 0.48115 -0.02623 0.00000 -0.03401 -0.03439 0.44676 D67 3.07767 0.00127 0.00000 0.00928 0.01335 3.09102 D68 -2.83328 0.05067 0.00000 0.12718 0.12631 -2.70697 D69 0.89456 0.00429 0.00000 0.07557 0.07242 0.96698 D70 -0.99242 0.05801 0.00000 0.08737 0.08632 -0.90611 D71 2.73542 0.01163 0.00000 0.03576 0.03242 2.76784 D72 1.45151 0.04385 0.00000 0.09505 0.09474 1.54625 D73 -1.10383 -0.00253 0.00000 0.04344 0.04084 -1.06299 D74 0.01165 -0.00143 0.00000 0.00498 0.00491 0.01656 D75 2.32047 -0.00639 0.00000 -0.00934 -0.00934 2.31113 D76 -1.90607 -0.01155 0.00000 -0.01382 -0.01379 -1.91986 D77 -2.30820 0.00532 0.00000 0.01704 0.01693 -2.29127 D78 0.00062 0.00035 0.00000 0.00272 0.00269 0.00330 D79 2.05727 -0.00481 0.00000 -0.00176 -0.00177 2.05550 D80 1.91781 0.01003 0.00000 0.02038 0.02029 1.93810 D81 -2.05656 0.00506 0.00000 0.00607 0.00604 -2.05052 D82 0.00009 -0.00010 0.00000 0.00159 0.00159 0.00167 D83 1.02148 -0.01522 0.00000 -0.03092 -0.03196 0.98953 D84 -2.75238 0.06417 0.00000 0.10426 0.09575 -2.65663 D85 -1.04923 0.06723 0.00000 0.08615 0.08338 -0.96585 D86 2.86307 -0.06157 0.00000 -0.08574 -0.07792 2.78515 Item Value Threshold Converged? Maximum Force 0.099722 0.000450 NO RMS Force 0.023718 0.000300 NO Maximum Displacement 0.255548 0.001800 NO RMS Displacement 0.043555 0.001200 NO Predicted change in Energy=-9.262756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.784189 1.905755 -0.035834 2 6 0 -4.422987 1.747997 0.256087 3 6 0 -5.484292 4.316523 0.374260 4 6 0 -6.346471 3.287626 0.010253 5 1 0 -6.157503 1.356535 -0.906517 6 1 0 -7.000648 3.468563 -0.850282 7 6 0 -3.649955 2.794507 -1.494073 8 1 0 -2.562129 2.691208 -1.542073 9 6 0 -3.994707 4.081820 -1.532694 10 1 0 -3.168536 4.797848 -1.560057 11 1 0 -5.885171 5.335698 0.357517 12 1 0 -4.026243 0.728107 0.210822 13 6 0 -4.412070 4.047390 1.358685 14 1 0 -3.626208 4.811891 1.386008 15 1 0 -4.993700 4.155008 2.291419 16 6 0 -3.831500 2.624685 1.304420 17 1 0 -2.733004 2.636552 1.306405 18 1 0 -4.148531 2.083015 2.209332 19 6 0 -5.152880 4.382655 -2.375533 20 6 0 -4.357944 2.429514 -2.733220 21 8 0 -4.456946 3.611146 -3.546922 22 8 0 -4.206689 1.261364 -3.055578 23 8 0 -5.955453 5.325877 -2.408251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401062 0.000000 3 C 2.463720 2.781664 0.000000 4 C 1.492600 2.476021 1.390856 0.000000 5 H 1.095032 2.124485 3.294713 2.145994 0.000000 6 H 2.141371 3.290705 2.125529 1.095996 2.274801 7 C 2.733367 2.180785 3.028530 3.126877 2.949709 8 H 3.642439 2.754237 3.853961 4.133603 3.887416 9 C 3.190312 2.971513 2.431136 2.922708 3.535104 10 H 4.186777 3.764787 3.055485 3.853040 4.604745 11 H 3.453901 3.875547 1.095309 2.127907 4.183979 12 H 2.130274 1.095277 3.876770 3.460466 2.487094 13 C 2.900689 2.550107 1.480266 2.477381 3.926625 14 H 3.888978 3.361403 2.172901 3.408213 4.858253 15 H 3.331684 3.203434 1.985514 2.790351 4.405983 16 C 2.475103 1.489107 2.541502 2.905071 3.450614 17 H 3.412535 2.179160 3.355709 3.893719 4.273484 18 H 2.783445 2.000682 3.184384 3.334363 3.777864 19 C 3.465224 3.794679 2.770482 2.883700 3.510652 20 C 3.095866 3.066700 3.806034 3.495317 2.779665 21 O 4.122824 4.235015 4.114446 4.040850 3.866123 22 O 3.467362 3.354210 4.767605 4.252496 2.903996 23 O 4.165925 4.716818 2.997192 3.186931 4.248730 6 7 8 9 10 6 H 0.000000 7 C 3.477925 0.000000 8 H 4.558871 1.093774 0.000000 9 C 3.142841 1.333236 1.996539 0.000000 10 H 4.117750 2.061430 2.192255 1.093620 0.000000 11 H 2.487822 3.857748 4.652352 2.952789 3.368454 12 H 4.181283 2.705230 3.011650 3.779978 4.520450 13 C 3.451857 3.207610 3.698095 2.921549 3.260157 14 H 4.265252 3.516429 3.768716 3.031108 2.981436 15 H 3.790690 4.241057 4.769791 3.953123 4.310259 16 C 3.924076 2.809512 3.117411 3.193602 3.656144 17 H 4.853486 2.951004 2.854122 3.426540 3.616282 18 H 4.406309 3.803946 4.118204 4.245189 4.747526 19 C 2.564411 2.357534 3.204316 1.463641 2.185179 20 C 3.407192 1.473076 2.170776 2.074444 2.898277 21 O 3.709800 2.352089 2.907927 2.119509 2.648754 22 O 4.188229 2.258047 2.653249 3.212333 3.977570 23 O 2.639946 3.543850 4.382510 2.481694 2.960601 11 12 13 14 15 11 H 0.000000 12 H 4.970616 0.000000 13 C 2.198204 3.533283 0.000000 14 H 2.536746 4.268301 1.096717 0.000000 15 H 2.434897 4.124137 1.104476 1.766720 0.000000 16 C 3.530408 2.197928 1.537562 2.198335 2.160270 17 H 4.256986 2.552436 2.193732 2.352924 2.895981 18 H 4.126146 2.417597 2.156808 2.897835 2.239242 19 C 2.985650 4.616738 3.821726 4.082176 4.675211 20 C 4.508989 3.416459 4.400470 4.814478 5.350562 21 O 4.500950 4.755845 4.925171 5.144484 5.888134 22 O 5.573752 3.314558 5.223968 5.715846 6.130493 23 O 2.766679 5.632130 4.266893 4.481737 4.937895 16 17 18 19 20 16 C 0.000000 17 H 1.098562 0.000000 18 H 1.101263 1.767878 0.000000 19 C 4.287022 4.739340 5.226667 0.000000 20 C 4.076490 4.359113 4.959106 2.138837 0.000000 21 O 4.989971 5.241812 5.963620 1.565792 1.438112 22 O 4.583556 4.805183 5.328956 3.331696 1.221215 23 O 5.058809 5.604937 5.924795 1.238895 3.323636 21 22 23 21 O 0.000000 22 O 2.413612 0.000000 23 O 2.546056 4.471853 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093067 -0.741694 1.451421 2 6 0 1.375597 -1.424014 0.260794 3 6 0 1.370200 1.356760 0.190624 4 6 0 1.072588 0.750083 1.406294 5 1 0 0.257733 -1.130201 2.043346 6 1 0 0.212044 1.142613 1.960001 7 6 0 -0.437581 -0.857336 -0.810224 8 1 0 -0.493877 -1.394084 -1.761578 9 6 0 -0.540374 0.456332 -1.013270 10 1 0 -0.616406 0.774752 -2.056741 11 1 0 1.304262 2.449187 0.146389 12 1 0 1.379711 -2.518125 0.311159 13 6 0 2.353817 0.719867 -0.713838 14 1 0 2.330319 1.101261 -1.741833 15 1 0 3.286829 1.094246 -0.256459 16 6 0 2.368073 -0.816965 -0.668680 17 1 0 2.355412 -1.250661 -1.677930 18 1 0 3.304545 -1.143947 -0.190263 19 6 0 -1.383212 1.163143 -0.047719 20 6 0 -1.646377 -0.958176 0.025597 21 8 0 -2.520587 0.125706 -0.333740 22 8 0 -1.907905 -2.100422 0.369465 23 8 0 -1.455928 2.348087 0.306514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2528438 0.8318634 0.6371813 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.5422781224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.08D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.004906 0.010522 0.003726 Ang= -1.40 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.377513480 A.U. after 18 cycles NFock= 18 Conv=0.48D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009853616 0.058133531 -0.037287453 2 6 -0.028251353 -0.014796582 -0.009984327 3 6 -0.030161866 -0.002827249 -0.006969991 4 6 0.054680845 -0.034384893 -0.042405475 5 1 -0.005717599 -0.012155651 0.027131994 6 1 -0.014738574 0.003194232 0.031340210 7 6 -0.002985266 0.031989811 -0.002759190 8 1 -0.015984673 -0.025051259 0.009959854 9 6 0.005412896 0.074284536 0.094144817 10 1 -0.026212571 0.009969442 0.017396742 11 1 0.014182449 -0.010770203 -0.012408372 12 1 0.003570708 0.017354828 -0.012409353 13 6 -0.006730878 0.013863839 0.034276518 14 1 -0.010014958 -0.006891887 -0.005235570 15 1 0.017979924 -0.001993819 0.001686990 16 6 0.009142853 -0.015262730 0.028019533 17 1 -0.012193800 -0.002171052 -0.004853952 18 1 0.010806081 0.011765172 0.001010570 19 6 0.022956759 0.122316674 -0.039950905 20 6 0.096387309 -0.125076380 -0.035446588 21 8 -0.094435539 -0.030642644 0.012525114 22 8 -0.046803190 0.035969692 -0.034792320 23 8 0.049256828 -0.096817406 -0.012988848 ------------------------------------------------------------------- Cartesian Forces: Max 0.125076380 RMS 0.039363274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105277277 RMS 0.019279470 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 --- -0.12603 -0.03256 0.00059 0.00442 0.01277 Eigenvalues --- 0.01566 0.01700 0.01900 0.01922 0.02062 Eigenvalues --- 0.02369 0.02528 0.02972 0.03334 0.03444 Eigenvalues --- 0.03602 0.04003 0.04356 0.04459 0.04729 Eigenvalues --- 0.05226 0.05347 0.05642 0.05877 0.06570 Eigenvalues --- 0.07221 0.08580 0.08934 0.09367 0.09558 Eigenvalues --- 0.09877 0.10420 0.11031 0.11195 0.11817 Eigenvalues --- 0.12107 0.13586 0.15531 0.16823 0.18838 Eigenvalues --- 0.21341 0.22150 0.25616 0.27171 0.28778 Eigenvalues --- 0.29220 0.29404 0.29647 0.29823 0.29984 Eigenvalues --- 0.30108 0.30377 0.30482 0.30729 0.31172 Eigenvalues --- 0.32334 0.32766 0.37079 0.42117 0.42512 Eigenvalues --- 0.51128 0.62373 0.65767 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R7 R1 1 0.58821 0.51171 0.23332 -0.18314 -0.17303 R23 D72 D58 D60 R13 1 0.11863 0.11773 0.10906 -0.10900 -0.10780 RFO step: Lambda0=8.522126135D-03 Lambda=-1.64814715D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.05344064 RMS(Int)= 0.00363919 Iteration 2 RMS(Cart)= 0.00352367 RMS(Int)= 0.00147092 Iteration 3 RMS(Cart)= 0.00001203 RMS(Int)= 0.00147088 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00147088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64762 -0.01746 0.00000 -0.02505 -0.02544 2.62218 R2 2.82060 -0.03578 0.00000 -0.05166 -0.05250 2.76810 R3 2.06931 -0.01353 0.00000 -0.01588 -0.01588 2.05343 R4 4.12109 -0.01099 0.00000 -0.08408 -0.08466 4.03642 R5 2.06977 -0.01435 0.00000 -0.01579 -0.01579 2.05399 R6 2.81400 0.02193 0.00000 0.02249 0.02256 2.83656 R7 2.62834 -0.01099 0.00000 -0.03382 -0.03424 2.59410 R8 4.59418 -0.01004 0.00000 0.12806 0.12875 4.72293 R9 2.06983 -0.01502 0.00000 -0.01640 -0.01640 2.05343 R10 2.79730 0.01817 0.00000 0.01782 0.01824 2.81554 R11 2.07113 -0.01528 0.00000 -0.01519 -0.01519 2.05594 R12 2.06693 -0.01397 0.00000 -0.01501 -0.01501 2.05193 R13 2.51945 0.05273 0.00000 0.02393 0.02499 2.54444 R14 2.78371 0.06568 0.00000 0.03019 0.03022 2.81393 R15 2.06664 -0.01371 0.00000 -0.01715 -0.01715 2.04950 R16 2.76588 0.01084 0.00000 -0.00728 -0.00773 2.75815 R17 2.07249 -0.01211 0.00000 -0.01381 -0.01381 2.05869 R18 2.08716 -0.00824 0.00000 -0.01062 -0.01062 2.07653 R19 2.90557 0.00349 0.00000 0.01006 0.01067 2.91624 R20 2.07598 -0.01223 0.00000 -0.01295 -0.01295 2.06303 R21 2.08108 -0.00807 0.00000 -0.01205 -0.01205 2.06904 R22 2.95892 -0.00369 0.00000 -0.03738 -0.03591 2.92301 R23 2.34117 -0.10528 0.00000 -0.08216 -0.08216 2.25902 R24 2.71764 0.00342 0.00000 -0.04179 -0.04385 2.67379 R25 2.30776 -0.03102 0.00000 0.01963 0.01963 2.32740 A1 2.05308 0.00356 0.00000 0.01067 0.01084 2.06393 A2 2.02685 0.00301 0.00000 0.00667 0.00599 2.03285 A3 1.93957 0.00394 0.00000 0.01976 0.01883 1.95840 A4 1.69425 0.00001 0.00000 0.00402 0.00422 1.69848 A5 2.03551 0.00681 0.00000 0.00513 0.00448 2.03998 A6 2.05590 -0.00079 0.00000 0.00169 0.00190 2.05780 A7 1.86009 -0.00926 0.00000 -0.02975 -0.02923 1.83087 A8 1.71294 0.00704 0.00000 0.02082 0.01980 1.73274 A9 2.01909 -0.00467 0.00000 -0.00362 -0.00306 2.01603 A10 1.67409 -0.00292 0.00000 -0.00714 -0.00646 1.66763 A11 2.04593 0.00423 0.00000 0.01058 0.00983 2.05576 A12 2.08124 -0.00138 0.00000 0.01110 0.01088 2.09212 A13 1.87768 -0.00634 0.00000 -0.01603 -0.01622 1.86147 A14 1.63111 0.00609 0.00000 -0.02033 -0.02050 1.61061 A15 2.03136 -0.00131 0.00000 0.00121 0.00101 2.03237 A16 2.04816 0.01271 0.00000 0.00967 0.00983 2.05799 A17 1.93205 -0.00114 0.00000 0.01885 0.01804 1.95009 A18 2.04133 0.00146 0.00000 0.01034 0.00944 2.05077 A19 1.92031 -0.00413 0.00000 -0.01980 -0.02129 1.89902 A20 1.97679 -0.01132 0.00000 0.02347 0.02488 2.00168 A21 1.96689 -0.00841 0.00000 -0.08112 -0.08287 1.88403 A22 1.92527 0.00487 0.00000 0.01790 0.01735 1.94261 A23 2.00170 -0.00237 0.00000 0.00761 0.00458 2.00628 A24 1.66152 0.02427 0.00000 0.06543 0.06638 1.72790 A25 1.80177 -0.00305 0.00000 -0.04266 -0.04503 1.75675 A26 2.00346 -0.00749 0.00000 0.02217 0.02231 2.02577 A27 1.51778 0.02392 0.00000 -0.01808 -0.01893 1.49885 A28 2.02368 0.01733 0.00000 0.04763 0.04920 2.07288 A29 2.00397 -0.02888 0.00000 -0.04679 -0.04864 1.95533 A30 2.03622 -0.00106 0.00000 0.01482 0.01551 2.05173 A31 1.99201 -0.00355 0.00000 -0.01078 -0.01080 1.98120 A32 1.73398 0.01645 0.00000 0.02527 0.02536 1.75934 A33 2.00233 -0.01074 0.00000 -0.01133 -0.01137 1.99097 A34 1.86334 -0.00362 0.00000 -0.00364 -0.00357 1.85977 A35 1.95554 0.00932 0.00000 0.01055 0.01057 1.96611 A36 1.89527 -0.00734 0.00000 -0.00833 -0.00837 1.88690 A37 2.00382 -0.00150 0.00000 -0.01140 -0.01186 1.99196 A38 1.98758 -0.00608 0.00000 -0.01138 -0.01119 1.97639 A39 1.74625 0.01140 0.00000 0.02812 0.02823 1.77448 A40 1.94713 0.00560 0.00000 0.00777 0.00773 1.95486 A41 1.89380 -0.00724 0.00000 -0.00799 -0.00777 1.88603 A42 1.86679 -0.00217 0.00000 -0.00272 -0.00271 1.86408 A43 1.54862 0.05241 0.00000 0.07321 0.07026 1.61888 A44 2.32445 0.00801 0.00000 0.05862 0.05970 2.38415 A45 2.26960 -0.03155 0.00000 -0.06758 -0.07463 2.19498 A46 1.88122 -0.00055 0.00000 -0.01022 -0.01672 1.86449 A47 1.98180 0.07563 0.00000 0.05648 0.05684 2.03864 A48 2.27198 -0.04240 0.00000 0.00816 0.00822 2.28020 A49 1.58295 0.02429 0.00000 0.05895 0.06082 1.64377 D1 -1.16993 -0.00786 0.00000 -0.02166 -0.02079 -1.19072 D2 -3.13461 0.00064 0.00000 0.00900 0.00937 -3.12523 D3 0.62964 0.00010 0.00000 0.00516 0.00511 0.63475 D4 1.19039 0.00679 0.00000 0.03257 0.03323 1.22362 D5 -0.77429 0.01529 0.00000 0.06323 0.06340 -0.71090 D6 2.98995 0.01475 0.00000 0.05939 0.05913 3.04908 D7 -0.02836 -0.00128 0.00000 -0.01379 -0.01359 -0.04195 D8 2.37712 0.01411 0.00000 0.03608 0.03640 2.41352 D9 -2.42521 -0.01486 0.00000 -0.06017 -0.06019 -2.48541 D10 -0.01973 0.00053 0.00000 -0.01030 -0.01020 -0.02994 D11 -3.02076 -0.00327 0.00000 0.06279 0.06244 -2.95832 D12 1.09869 0.00176 0.00000 0.03735 0.03794 1.13663 D13 -0.76285 -0.01679 0.00000 -0.00960 -0.00751 -0.77035 D14 -0.91696 0.00121 0.00000 0.06056 0.05986 -0.85710 D15 -3.08070 0.00623 0.00000 0.03512 0.03537 -3.04534 D16 1.34094 -0.01231 0.00000 -0.01184 -0.01008 1.33086 D17 1.17676 -0.00403 0.00000 0.05544 0.05481 1.23157 D18 -0.98698 0.00100 0.00000 0.03000 0.03031 -0.95667 D19 -2.84851 -0.01755 0.00000 -0.01695 -0.01514 -2.86365 D20 -0.60740 0.00353 0.00000 0.00615 0.00618 -0.60122 D21 -2.88242 0.00273 0.00000 0.01702 0.01698 -2.86544 D22 1.41577 0.00121 0.00000 0.00880 0.00877 1.42454 D23 1.18117 0.00736 0.00000 0.02316 0.02306 1.20423 D24 -1.09385 0.00656 0.00000 0.03402 0.03386 -1.05999 D25 -3.07885 0.00503 0.00000 0.02580 0.02565 -3.05320 D26 -3.13209 -0.00101 0.00000 -0.00070 -0.00064 -3.13274 D27 0.87607 -0.00182 0.00000 0.01016 0.01016 0.88623 D28 -1.10892 -0.00334 0.00000 0.00194 0.00194 -1.10698 D29 1.11134 0.00440 0.00000 -0.01000 -0.01006 1.10128 D30 -1.24832 -0.01131 0.00000 -0.06652 -0.06653 -1.31485 D31 3.08806 -0.00339 0.00000 -0.02960 -0.02980 3.05826 D32 0.72840 -0.01910 0.00000 -0.08611 -0.08627 0.64213 D33 -0.58731 -0.00073 0.00000 0.01574 0.01571 -0.57159 D34 -2.94697 -0.01644 0.00000 -0.04078 -0.04076 -2.98773 D35 -0.94135 0.01357 0.00000 0.04487 0.04423 -0.89712 D36 3.12286 -0.00141 0.00000 0.00209 0.00157 3.12443 D37 1.06216 -0.01068 0.00000 -0.00964 -0.01040 1.05175 D38 -3.05351 0.01218 0.00000 0.04137 0.04115 -3.01236 D39 1.01070 -0.00280 0.00000 -0.00140 -0.00151 1.00919 D40 -1.05000 -0.01207 0.00000 -0.01314 -0.01348 -1.06348 D41 1.15113 0.01273 0.00000 0.05205 0.05151 1.20264 D42 -1.06785 -0.00225 0.00000 0.00928 0.00885 -1.05900 D43 -3.12855 -0.01152 0.00000 -0.00245 -0.00312 -3.13167 D44 2.86788 -0.00538 0.00000 -0.02481 -0.02461 2.84327 D45 -1.43950 -0.00170 0.00000 -0.01892 -0.01876 -1.45826 D46 0.57748 -0.00494 0.00000 -0.01836 -0.01837 0.55911 D47 1.14429 -0.00531 0.00000 -0.00650 -0.00668 1.13761 D48 3.12009 -0.00163 0.00000 -0.00060 -0.00082 3.11927 D49 -1.14611 -0.00487 0.00000 -0.00004 -0.00044 -1.14655 D50 -0.80315 -0.00109 0.00000 0.02290 0.02288 -0.78027 D51 1.17265 0.00259 0.00000 0.02880 0.02874 1.20139 D52 -3.09355 -0.00065 0.00000 0.02936 0.02912 -3.06443 D53 -0.08895 -0.00472 0.00000 -0.04501 -0.04466 -0.13360 D54 2.11720 -0.00546 0.00000 -0.01862 -0.01966 2.09753 D55 -1.70855 -0.02289 0.00000 0.00777 0.00693 -1.70162 D56 -2.24998 0.00527 0.00000 -0.04993 -0.04889 -2.29887 D57 -0.04383 0.00452 0.00000 -0.02354 -0.02390 -0.06773 D58 2.41360 -0.01290 0.00000 0.00285 0.00269 2.41630 D59 1.96075 -0.00506 0.00000 -0.09475 -0.09432 1.86643 D60 -2.11630 -0.00580 0.00000 -0.06836 -0.06933 -2.18562 D61 0.34114 -0.02323 0.00000 -0.04197 -0.04273 0.29841 D62 2.50446 -0.02614 0.00000 -0.01015 -0.01087 2.49358 D63 -1.13446 0.00682 0.00000 0.07278 0.07181 -1.06265 D64 -1.56345 -0.04146 0.00000 -0.10345 -0.10330 -1.66676 D65 1.08081 -0.00850 0.00000 -0.02052 -0.02062 1.06019 D66 0.44676 -0.02326 0.00000 -0.04450 -0.04274 0.40402 D67 3.09102 0.00970 0.00000 0.03843 0.03994 3.13097 D68 -2.70697 0.04060 0.00000 0.15584 0.15597 -2.55099 D69 0.96698 -0.00147 0.00000 0.07224 0.06888 1.03586 D70 -0.90611 0.04675 0.00000 0.09790 0.09755 -0.80856 D71 2.76784 0.00468 0.00000 0.01430 0.01046 2.77830 D72 1.54625 0.03653 0.00000 0.13753 0.13789 1.68414 D73 -1.06299 -0.00554 0.00000 0.05393 0.05080 -1.01219 D74 0.01656 -0.00119 0.00000 0.00565 0.00560 0.02216 D75 2.31113 -0.00597 0.00000 -0.01396 -0.01407 2.29706 D76 -1.91986 -0.00985 0.00000 -0.01771 -0.01773 -1.93760 D77 -2.29127 0.00515 0.00000 0.02191 0.02189 -2.26937 D78 0.00330 0.00037 0.00000 0.00230 0.00222 0.00553 D79 2.05550 -0.00351 0.00000 -0.00145 -0.00144 2.05405 D80 1.93810 0.00873 0.00000 0.02541 0.02540 1.96349 D81 -2.05052 0.00395 0.00000 0.00580 0.00573 -2.04479 D82 0.00167 0.00007 0.00000 0.00205 0.00206 0.00373 D83 0.98953 -0.01821 0.00000 -0.04489 -0.04686 0.94266 D84 -2.65663 0.04002 0.00000 0.09522 0.08441 -2.57221 D85 -0.96585 0.05268 0.00000 0.09715 0.09429 -0.87156 D86 2.78515 -0.03771 0.00000 -0.02187 -0.02141 2.76374 Item Value Threshold Converged? Maximum Force 0.105277 0.000450 NO RMS Force 0.019279 0.000300 NO Maximum Displacement 0.251353 0.001800 NO RMS Displacement 0.053623 0.001200 NO Predicted change in Energy=-7.435260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.751685 1.934557 -0.091382 2 6 0 -4.404869 1.781243 0.205289 3 6 0 -5.517493 4.305007 0.397430 4 6 0 -6.330218 3.278060 -0.013994 5 1 0 -6.126829 1.374296 -0.943519 6 1 0 -7.006287 3.473931 -0.843582 7 6 0 -3.632290 2.826051 -1.489975 8 1 0 -2.560425 2.661123 -1.544171 9 6 0 -3.927479 4.139322 -1.523699 10 1 0 -3.114387 4.856986 -1.532655 11 1 0 -5.924938 5.312178 0.378487 12 1 0 -3.995218 0.777631 0.125607 13 6 0 -4.437845 4.044562 1.390600 14 1 0 -3.681770 4.828080 1.426211 15 1 0 -5.002510 4.111327 2.330907 16 6 0 -3.825140 2.631210 1.298268 17 1 0 -2.733798 2.658230 1.289959 18 1 0 -4.121164 2.073787 2.192933 19 6 0 -5.084224 4.418971 -2.368702 20 6 0 -4.397198 2.384474 -2.688825 21 8 0 -4.558057 3.522451 -3.514109 22 8 0 -4.339699 1.187869 -2.974620 23 8 0 -5.884236 5.299940 -2.482284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387600 0.000000 3 C 2.431628 2.764821 0.000000 4 C 1.464817 2.448574 1.372739 0.000000 5 H 1.086629 2.109623 3.280015 2.128309 0.000000 6 H 2.123559 3.276080 2.108865 1.087958 2.278574 7 C 2.691219 2.135983 3.050181 3.108319 2.937504 8 H 3.580871 2.690125 3.900823 4.115020 3.838742 9 C 3.200039 2.962742 2.499266 2.965491 3.580379 10 H 4.192040 3.761115 3.131266 3.891132 4.642307 11 H 3.414545 3.848131 1.086630 2.110907 4.158770 12 H 2.114413 1.086922 3.851440 3.424012 2.458212 13 C 2.893885 2.555125 1.489918 2.478202 3.928244 14 H 3.867830 3.361062 2.168380 3.389842 4.850005 15 H 3.341718 3.210097 2.010236 2.820585 4.413309 16 C 2.475486 1.501044 2.545027 2.901010 3.450103 17 H 3.396976 2.176716 3.355211 3.875399 4.260231 18 H 2.809997 2.028990 3.186206 3.346747 3.788049 19 C 3.435695 3.747608 2.802177 2.898074 3.519689 20 C 2.963743 2.956323 3.803746 3.419033 2.656723 21 O 3.957425 4.109647 4.102811 3.930788 3.699128 22 O 3.296105 3.235454 4.740725 4.134776 2.711818 23 O 4.130349 4.668277 3.068737 3.221701 4.223426 6 7 8 9 10 6 H 0.000000 7 C 3.495916 0.000000 8 H 4.573530 1.085833 0.000000 9 C 3.222478 1.346461 2.013536 0.000000 10 H 4.187428 2.096364 2.264690 1.084546 0.000000 11 H 2.458032 3.863705 4.695174 2.997289 3.429120 12 H 4.156429 2.633979 2.897297 3.745099 4.490750 13 C 3.451679 3.229769 3.748533 2.960168 3.310135 14 H 4.247128 3.537614 3.843994 3.039198 3.012913 15 H 3.807726 4.257767 4.804488 4.001807 4.364416 16 C 3.926500 2.801688 3.111247 3.201308 3.670609 17 H 4.844742 2.926343 2.839429 3.396347 3.598128 18 H 4.416420 3.790608 4.092288 4.256442 4.758130 19 C 2.629338 2.327588 3.184249 1.459552 2.184283 20 C 3.376268 1.489065 2.181857 2.158158 3.015899 21 O 3.623244 2.332196 2.934804 2.177130 2.791295 22 O 4.108295 2.321258 2.717072 3.314540 4.128326 23 O 2.697898 3.489422 4.346393 2.468769 2.961431 11 12 13 14 15 11 H 0.000000 12 H 4.934560 0.000000 13 C 2.200607 3.531142 0.000000 14 H 2.522673 4.265672 1.089411 0.000000 15 H 2.470802 4.122077 1.098854 1.754013 0.000000 16 C 3.527427 2.199958 1.543210 2.205258 2.154830 17 H 4.249423 2.546281 2.199051 2.371806 2.888273 18 H 4.127105 2.443301 2.151274 2.892587 2.224270 19 C 3.008598 4.546083 3.832798 4.066400 4.710376 20 C 4.507088 3.265664 4.404459 4.839067 5.342858 21 O 4.497087 4.593295 4.933886 5.184526 5.891394 22 O 5.546732 3.146167 5.217804 5.749028 6.093812 23 O 2.861086 5.551646 4.320562 4.511080 5.035578 16 17 18 19 20 16 C 0.000000 17 H 1.091708 0.000000 18 H 1.094886 1.755483 0.000000 19 C 4.269432 4.691536 5.218801 0.000000 20 C 4.035473 4.321176 4.899417 2.171097 0.000000 21 O 4.948783 5.210937 5.904222 1.546790 1.414906 22 O 4.539336 4.788268 5.247496 3.370679 1.231604 23 O 5.065034 5.579759 5.947617 1.195420 3.279312 21 22 23 21 O 0.000000 22 O 2.406035 0.000000 23 O 2.445994 4.420082 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997312 -0.788102 1.396840 2 6 0 1.308979 -1.413391 0.197961 3 6 0 1.392150 1.348129 0.304394 4 6 0 1.016805 0.675922 1.440909 5 1 0 0.165840 -1.204884 1.958719 6 1 0 0.175480 1.073203 2.004817 7 6 0 -0.421607 -0.793714 -0.889926 8 1 0 -0.461906 -1.342785 -1.825837 9 6 0 -0.510009 0.533733 -1.097350 10 1 0 -0.542279 0.901662 -2.117069 11 1 0 1.330044 2.432943 0.313660 12 1 0 1.272412 -2.499634 0.186171 13 6 0 2.402235 0.749136 -0.612553 14 1 0 2.411467 1.200975 -1.603802 15 1 0 3.335273 1.055992 -0.119846 16 6 0 2.370845 -0.792942 -0.662630 17 1 0 2.368822 -1.168969 -1.687532 18 1 0 3.285147 -1.166601 -0.190181 19 6 0 -1.373342 1.184785 -0.117002 20 6 0 -1.606899 -0.970865 -0.006175 21 8 0 -2.478263 0.112839 -0.267460 22 8 0 -1.844037 -2.115325 0.382188 23 8 0 -1.527589 2.292730 0.304535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606197 0.8416750 0.6469143 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7678120863 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.014147 0.007764 -0.001885 Ang= -1.86 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.444977663 A.U. after 17 cycles NFock= 17 Conv=0.78D-08 -V/T= 2.0023 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 0.004486666 0.046874953 -0.033880780 2 6 -0.013923256 -0.010258536 -0.000482617 3 6 -0.018159008 0.002011823 0.001481175 4 6 0.041407419 -0.027239222 -0.039231964 5 1 -0.006347149 -0.013602949 0.022505332 6 1 -0.015649101 0.002433552 0.025770365 7 6 -0.002173654 0.030004239 -0.011840762 8 1 -0.011299290 -0.023520654 0.012028388 9 6 0.000914180 0.043540548 0.068799690 10 1 -0.018987018 0.008036558 0.017591203 11 1 0.011705434 -0.005258253 -0.011267673 12 1 0.004510151 0.011986752 -0.010728695 13 6 -0.008611559 0.008255534 0.025717334 14 1 -0.005431606 -0.004658657 -0.005171722 15 1 0.013085796 -0.000525788 0.001640486 16 6 0.004512572 -0.013190025 0.019800096 17 1 -0.007592329 -0.000651249 -0.004656941 18 1 0.008064790 0.007831591 0.001647547 19 6 0.043442946 0.063438101 -0.050328105 20 6 0.082594932 -0.111638660 -0.030886726 21 8 -0.079212926 -0.029369827 0.020832529 22 8 -0.038272851 0.056418978 -0.017404170 23 8 0.010934860 -0.040918809 -0.001933988 ------------------------------------------------------------------- Cartesian Forces: Max 0.111638660 RMS 0.030527645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056204276 RMS 0.013710219 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 --- -0.12529 -0.02192 0.00063 0.00482 0.01272 Eigenvalues --- 0.01573 0.01712 0.01800 0.02026 0.02176 Eigenvalues --- 0.02302 0.02560 0.03082 0.03340 0.03515 Eigenvalues --- 0.03921 0.04133 0.04275 0.04556 0.04725 Eigenvalues --- 0.05281 0.05364 0.05671 0.06052 0.06652 Eigenvalues --- 0.07621 0.08551 0.08867 0.09349 0.09476 Eigenvalues --- 0.09858 0.10392 0.10941 0.11155 0.11220 Eigenvalues --- 0.12078 0.13568 0.15398 0.16736 0.18928 Eigenvalues --- 0.21326 0.22147 0.25252 0.27310 0.28782 Eigenvalues --- 0.29201 0.29399 0.29648 0.29815 0.29984 Eigenvalues --- 0.30113 0.30370 0.30460 0.30635 0.31157 Eigenvalues --- 0.32452 0.32780 0.37069 0.42094 0.45698 Eigenvalues --- 0.51272 0.62609 0.66222 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R7 R1 1 -0.58648 -0.52055 -0.23903 0.18095 0.16970 R23 D72 D58 D60 R13 1 -0.13693 -0.11565 -0.10830 0.10651 0.10540 RFO step: Lambda0=3.964141892D-03 Lambda=-1.15061971D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.04490502 RMS(Int)= 0.00183640 Iteration 2 RMS(Cart)= 0.00174907 RMS(Int)= 0.00083464 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00083464 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62218 -0.00636 0.00000 -0.03222 -0.03220 2.58998 R2 2.76810 -0.02456 0.00000 -0.00216 -0.00251 2.76559 R3 2.05343 -0.00844 0.00000 -0.00623 -0.00623 2.04720 R4 4.03642 -0.00881 0.00000 0.16676 0.16714 4.20356 R5 2.05399 -0.00858 0.00000 -0.00609 -0.00609 2.04790 R6 2.83656 0.01454 0.00000 0.00654 0.00647 2.84303 R7 2.59410 -0.00142 0.00000 -0.01468 -0.01504 2.57906 R8 4.72293 -0.00844 0.00000 -0.04995 -0.05014 4.67279 R9 2.05343 -0.00907 0.00000 -0.00587 -0.00587 2.04757 R10 2.81554 0.01265 0.00000 0.01064 0.01074 2.82628 R11 2.05594 -0.00949 0.00000 -0.00881 -0.00881 2.04714 R12 2.05193 -0.00818 0.00000 -0.00947 -0.00947 2.04246 R13 2.54444 0.03676 0.00000 0.01529 0.01658 2.56102 R14 2.81393 0.04344 0.00000 -0.00442 -0.00491 2.80902 R15 2.04950 -0.00906 0.00000 -0.00655 -0.00655 2.04295 R16 2.75815 0.01227 0.00000 0.02692 0.02812 2.78627 R17 2.05869 -0.00729 0.00000 -0.00522 -0.00522 2.05347 R18 2.07653 -0.00535 0.00000 -0.00685 -0.00685 2.06968 R19 2.91624 0.00353 0.00000 0.00707 0.00710 2.92334 R20 2.06303 -0.00757 0.00000 -0.00657 -0.00657 2.05646 R21 2.06904 -0.00482 0.00000 -0.00370 -0.00370 2.06534 R22 2.92301 -0.00307 0.00000 -0.10418 -0.10512 2.81789 R23 2.25902 -0.03729 0.00000 -0.03531 -0.03531 2.22370 R24 2.67379 -0.00431 0.00000 0.00342 0.00282 2.67660 R25 2.32740 -0.05256 0.00000 -0.06741 -0.06741 2.25998 A1 2.06393 0.00220 0.00000 0.00350 0.00368 2.06761 A2 2.03285 0.00253 0.00000 0.01282 0.01255 2.04540 A3 1.95840 0.00374 0.00000 0.00480 0.00438 1.96278 A4 1.69848 0.00031 0.00000 -0.00982 -0.00951 1.68896 A5 2.03998 0.00447 0.00000 0.01075 0.01031 2.05030 A6 2.05780 -0.00003 0.00000 0.01284 0.01261 2.07041 A7 1.83087 -0.00671 0.00000 -0.00702 -0.00717 1.82370 A8 1.73274 0.00380 0.00000 -0.02242 -0.02232 1.71042 A9 2.01603 -0.00284 0.00000 0.00025 -0.00002 2.01601 A10 1.66763 -0.00128 0.00000 0.00743 0.00753 1.67516 A11 2.05576 0.00276 0.00000 0.00309 0.00299 2.05875 A12 2.09212 -0.00065 0.00000 0.00106 0.00114 2.09326 A13 1.86147 -0.00480 0.00000 -0.02025 -0.02009 1.84137 A14 1.61061 0.00281 0.00000 0.00379 0.00348 1.61408 A15 2.03237 -0.00064 0.00000 0.00007 0.00006 2.03243 A16 2.05799 0.00781 0.00000 0.00797 0.00777 2.06576 A17 1.95009 0.00060 0.00000 0.00919 0.00908 1.95918 A18 2.05077 0.00142 0.00000 0.00103 0.00089 2.05165 A19 1.89902 -0.00670 0.00000 -0.02168 -0.02167 1.87735 A20 2.00168 -0.00793 0.00000 -0.04964 -0.05026 1.95141 A21 1.88403 -0.00478 0.00000 0.02089 0.02141 1.90544 A22 1.94261 0.00671 0.00000 0.02985 0.02953 1.97215 A23 2.00628 -0.00190 0.00000 0.00780 0.00718 2.01346 A24 1.72790 0.01567 0.00000 0.01479 0.01494 1.74284 A25 1.75675 -0.00148 0.00000 0.03702 0.03765 1.79440 A26 2.02577 -0.00780 0.00000 -0.05488 -0.05549 1.97028 A27 1.49885 0.01763 0.00000 0.04671 0.04702 1.54587 A28 2.07288 0.01238 0.00000 0.01080 0.01116 2.08404 A29 1.95533 -0.02002 0.00000 -0.02729 -0.02855 1.92678 A30 2.05173 -0.00010 0.00000 -0.00161 -0.00067 2.05105 A31 1.98120 -0.00311 0.00000 -0.00570 -0.00557 1.97563 A32 1.75934 0.01199 0.00000 0.01455 0.01447 1.77381 A33 1.99097 -0.00686 0.00000 -0.00472 -0.00479 1.98618 A34 1.85977 -0.00224 0.00000 -0.00169 -0.00168 1.85808 A35 1.96611 0.00574 0.00000 0.00394 0.00384 1.96995 A36 1.88690 -0.00486 0.00000 -0.00520 -0.00507 1.88183 A37 1.99196 -0.00084 0.00000 -0.00004 -0.00027 1.99169 A38 1.97639 -0.00477 0.00000 -0.00456 -0.00459 1.97180 A39 1.77448 0.00846 0.00000 0.00715 0.00732 1.78181 A40 1.95486 0.00352 0.00000 0.00544 0.00565 1.96051 A41 1.88603 -0.00484 0.00000 -0.00594 -0.00603 1.88000 A42 1.86408 -0.00132 0.00000 -0.00244 -0.00247 1.86162 A43 1.61888 0.03598 0.00000 0.05560 0.05398 1.67286 A44 2.38415 0.00557 0.00000 0.03809 0.03802 2.42217 A45 2.19498 -0.02466 0.00000 -0.06093 -0.06321 2.13177 A46 1.86449 0.00075 0.00000 0.01446 0.01179 1.87629 A47 2.03864 0.05620 0.00000 0.09543 0.09717 2.13581 A48 2.28020 -0.03655 0.00000 -0.08361 -0.08518 2.19502 A49 1.64377 0.02008 0.00000 0.02751 0.02803 1.67180 D1 -1.19072 -0.00495 0.00000 0.00225 0.00223 -1.18849 D2 -3.12523 0.00124 0.00000 0.01270 0.01292 -3.11231 D3 0.63475 -0.00036 0.00000 -0.02606 -0.02606 0.60869 D4 1.22362 0.00810 0.00000 0.03299 0.03300 1.25662 D5 -0.71090 0.01428 0.00000 0.04345 0.04370 -0.66720 D6 3.04908 0.01268 0.00000 0.00468 0.00472 3.05380 D7 -0.04195 -0.00085 0.00000 0.01113 0.01109 -0.03086 D8 2.41352 0.01233 0.00000 0.03522 0.03523 2.44875 D9 -2.48541 -0.01292 0.00000 -0.02157 -0.02155 -2.50696 D10 -0.02994 0.00026 0.00000 0.00251 0.00259 -0.02735 D11 -2.95832 -0.00090 0.00000 -0.02800 -0.02685 -2.98517 D12 1.13663 0.00148 0.00000 -0.01325 -0.01349 1.12314 D13 -0.77035 -0.01062 0.00000 -0.01869 -0.01822 -0.78858 D14 -0.85710 0.00199 0.00000 -0.02231 -0.02148 -0.87858 D15 -3.04534 0.00438 0.00000 -0.00756 -0.00812 -3.05346 D16 1.33086 -0.00773 0.00000 -0.01300 -0.01285 1.31801 D17 1.23157 -0.00187 0.00000 -0.03337 -0.03244 1.19913 D18 -0.95667 0.00052 0.00000 -0.01862 -0.01907 -0.97574 D19 -2.86365 -0.01159 0.00000 -0.02406 -0.02381 -2.88746 D20 -0.60122 0.00263 0.00000 0.02551 0.02560 -0.57562 D21 -2.86544 0.00282 0.00000 0.02201 0.02204 -2.84340 D22 1.42454 0.00159 0.00000 0.02274 0.02274 1.44728 D23 1.20423 0.00520 0.00000 0.00473 0.00491 1.20914 D24 -1.05999 0.00539 0.00000 0.00123 0.00135 -1.05864 D25 -3.05320 0.00416 0.00000 0.00196 0.00204 -3.05115 D26 -3.13274 -0.00147 0.00000 -0.01631 -0.01611 3.13434 D27 0.88623 -0.00128 0.00000 -0.01981 -0.01967 0.86655 D28 -1.10698 -0.00251 0.00000 -0.01908 -0.01898 -1.12596 D29 1.10128 0.00248 0.00000 0.01618 0.01596 1.11724 D30 -1.31485 -0.01136 0.00000 -0.01267 -0.01283 -1.32768 D31 3.05826 -0.00306 0.00000 -0.00210 -0.00212 3.05614 D32 0.64213 -0.01689 0.00000 -0.03096 -0.03090 0.61122 D33 -0.57159 0.00005 0.00000 0.00724 0.00729 -0.56431 D34 -2.98773 -0.01378 0.00000 -0.02161 -0.02150 -3.00923 D35 -0.89712 0.00904 0.00000 0.00271 0.00204 -0.89509 D36 3.12443 -0.00069 0.00000 -0.00487 -0.00499 3.11944 D37 1.05175 -0.00827 0.00000 -0.01705 -0.01649 1.03526 D38 -3.01236 0.00798 0.00000 0.00230 0.00169 -3.01067 D39 1.00919 -0.00175 0.00000 -0.00528 -0.00533 1.00386 D40 -1.06348 -0.00932 0.00000 -0.01746 -0.01684 -1.08032 D41 1.20264 0.00863 0.00000 0.00506 0.00449 1.20713 D42 -1.05900 -0.00109 0.00000 -0.00252 -0.00254 -1.06153 D43 -3.13167 -0.00867 0.00000 -0.01470 -0.01404 3.13747 D44 2.84327 -0.00457 0.00000 -0.01565 -0.01559 2.82768 D45 -1.45826 -0.00173 0.00000 -0.01177 -0.01172 -1.46998 D46 0.55911 -0.00332 0.00000 -0.01134 -0.01126 0.54785 D47 1.13761 -0.00466 0.00000 -0.02660 -0.02650 1.11110 D48 3.11927 -0.00182 0.00000 -0.02272 -0.02264 3.09663 D49 -1.14655 -0.00341 0.00000 -0.02229 -0.02218 -1.16873 D50 -0.78027 -0.00058 0.00000 -0.00561 -0.00554 -0.78581 D51 1.20139 0.00226 0.00000 -0.00173 -0.00167 1.19972 D52 -3.06443 0.00067 0.00000 -0.00130 -0.00121 -3.06564 D53 -0.13360 -0.00332 0.00000 0.01099 0.01114 -0.12246 D54 2.09753 -0.00664 0.00000 -0.02315 -0.02304 2.07449 D55 -1.70162 -0.01828 0.00000 -0.05001 -0.04896 -1.75058 D56 -2.29887 0.00643 0.00000 0.05461 0.05536 -2.24351 D57 -0.06773 0.00311 0.00000 0.02048 0.02118 -0.04656 D58 2.41630 -0.00853 0.00000 -0.00639 -0.00474 2.41156 D59 1.86643 -0.00289 0.00000 0.02481 0.02482 1.89125 D60 -2.18562 -0.00620 0.00000 -0.00933 -0.00936 -2.19498 D61 0.29841 -0.01785 0.00000 -0.03619 -0.03527 0.26313 D62 2.49358 -0.02053 0.00000 -0.07382 -0.07339 2.42020 D63 -1.06265 0.00707 0.00000 -0.04889 -0.04709 -1.10974 D64 -1.66676 -0.03400 0.00000 -0.08098 -0.08044 -1.74720 D65 1.06019 -0.00640 0.00000 -0.05604 -0.05415 1.00604 D66 0.40402 -0.01721 0.00000 -0.03308 -0.03219 0.37183 D67 3.13097 0.01040 0.00000 -0.00814 -0.00589 3.12507 D68 -2.55099 0.03148 0.00000 -0.00780 -0.00740 -2.55840 D69 1.03586 -0.00576 0.00000 -0.07133 -0.07220 0.96366 D70 -0.80856 0.03696 0.00000 0.05082 0.05034 -0.75821 D71 2.77830 -0.00027 0.00000 -0.01271 -0.01446 2.76384 D72 1.68414 0.03072 0.00000 0.02957 0.03011 1.71425 D73 -1.01219 -0.00652 0.00000 -0.03396 -0.03469 -1.04688 D74 0.02216 -0.00093 0.00000 -0.00966 -0.00950 0.01266 D75 2.29706 -0.00521 0.00000 -0.01113 -0.01103 2.28604 D76 -1.93760 -0.00781 0.00000 -0.01469 -0.01456 -1.95216 D77 -2.26937 0.00456 0.00000 -0.00071 -0.00061 -2.26998 D78 0.00553 0.00029 0.00000 -0.00219 -0.00213 0.00340 D79 2.05405 -0.00231 0.00000 -0.00574 -0.00567 2.04838 D80 1.96349 0.00707 0.00000 0.00239 0.00247 1.96596 D81 -2.04479 0.00280 0.00000 0.00092 0.00095 -2.04384 D82 0.00373 0.00020 0.00000 -0.00264 -0.00259 0.00115 D83 0.94266 -0.02143 0.00000 -0.04843 -0.04728 0.89538 D84 -2.57221 0.01840 0.00000 0.03667 0.03283 -2.53939 D85 -0.87156 0.03858 0.00000 0.05008 0.04934 -0.82223 D86 2.76374 -0.02733 0.00000 -0.04499 -0.03925 2.72449 Item Value Threshold Converged? Maximum Force 0.056204 0.000450 NO RMS Force 0.013710 0.000300 NO Maximum Displacement 0.304160 0.001800 NO RMS Displacement 0.044911 0.001200 NO Predicted change in Energy=-3.929721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.763535 1.933743 -0.061063 2 6 0 -4.440024 1.758711 0.248957 3 6 0 -5.507597 4.305055 0.400727 4 6 0 -6.321710 3.285175 0.001120 5 1 0 -6.157223 1.361212 -0.892222 6 1 0 -7.009947 3.482570 -0.811837 7 6 0 -3.613247 2.830548 -1.516173 8 1 0 -2.545878 2.661119 -1.530139 9 6 0 -3.940467 4.145642 -1.505342 10 1 0 -3.155229 4.887727 -1.467287 11 1 0 -5.902768 5.313392 0.367208 12 1 0 -4.036593 0.755949 0.170735 13 6 0 -4.423105 4.047386 1.397881 14 1 0 -3.660229 4.821129 1.410063 15 1 0 -4.967965 4.133861 2.344017 16 6 0 -3.830871 2.620325 1.321326 17 1 0 -2.742955 2.625014 1.295517 18 1 0 -4.120447 2.090744 2.232470 19 6 0 -5.075080 4.400340 -2.411834 20 6 0 -4.342811 2.396826 -2.736505 21 8 0 -4.571968 3.548947 -3.527889 22 8 0 -4.310008 1.269919 -3.135575 23 8 0 -5.918100 5.205948 -2.569985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370558 0.000000 3 C 2.429378 2.765252 0.000000 4 C 1.463487 2.435623 1.364779 0.000000 5 H 1.083331 2.099777 3.280235 2.127616 0.000000 6 H 2.125105 3.271311 2.098535 1.083298 2.287741 7 C 2.746879 2.224427 3.072009 3.137616 3.003344 8 H 3.611174 2.750875 3.899045 4.122027 3.890824 9 C 3.209675 3.004090 2.472733 2.946209 3.611506 10 H 4.184106 3.793011 3.059839 3.840702 4.666795 11 H 3.409521 3.845694 1.083526 2.103140 4.155796 12 H 2.103154 1.083701 3.848754 3.412846 2.448120 13 C 2.897025 2.560927 1.495604 2.477218 3.932844 14 H 3.863302 3.366698 2.167454 3.380496 4.848352 15 H 3.355273 3.210816 2.024077 2.835853 4.424382 16 C 2.473375 1.504467 2.548966 2.896420 3.449213 17 H 3.382612 2.173893 3.356550 3.862481 4.247425 18 H 2.825718 2.036345 3.191025 3.354273 3.800575 19 C 3.476233 3.802803 2.847218 2.935987 3.566028 20 C 3.064456 3.054443 3.852310 3.492820 2.786749 21 O 4.005945 4.181736 4.108664 3.947793 3.774382 22 O 3.464971 3.422115 4.811621 4.236396 2.907433 23 O 4.126246 4.691970 3.131334 3.234633 4.201674 6 7 8 9 10 6 H 0.000000 7 C 3.529701 0.000000 8 H 4.595504 1.080823 0.000000 9 C 3.215948 1.355235 2.036983 0.000000 10 H 4.154868 2.108117 2.309338 1.081081 0.000000 11 H 2.442929 3.866981 4.680085 2.953085 3.330996 12 H 4.152198 2.707184 2.957174 3.782657 4.531171 13 C 3.448713 3.260104 3.744198 2.944706 3.243897 14 H 4.236648 3.539418 3.814736 3.005728 2.922089 15 H 3.814877 4.293595 4.800475 3.984151 4.287233 16 C 3.924331 2.853586 3.127895 3.213822 3.657044 17 H 4.835655 2.950467 2.832751 3.404578 3.594847 18 H 4.422012 3.854464 4.118474 4.269220 4.737400 19 C 2.673200 2.324524 3.193609 1.474431 2.194434 20 C 3.463640 1.486468 2.180398 2.176236 3.037409 21 O 3.650354 2.341418 2.980651 2.201257 2.836469 22 O 4.193477 2.354464 2.761343 3.326260 4.147919 23 O 2.693186 3.473527 4.350783 2.483697 2.991766 11 12 13 14 15 11 H 0.000000 12 H 4.928641 0.000000 13 C 2.203284 3.533955 0.000000 14 H 2.521676 4.266530 1.086649 0.000000 15 H 2.484538 4.123215 1.095228 1.747793 0.000000 16 C 3.529265 2.200472 1.546967 2.209193 2.151667 17 H 4.251300 2.536147 2.203752 2.382737 2.885591 18 H 4.128115 2.457532 2.148625 2.888452 2.214736 19 C 3.040033 4.585816 3.881182 4.097043 4.764515 20 C 4.535731 3.352356 4.452409 4.851514 5.405535 21 O 4.478401 4.665542 4.953161 5.180065 5.914238 22 O 5.581760 3.357172 5.317832 5.804836 6.217797 23 O 2.939198 5.554648 4.395593 4.592042 5.118549 16 17 18 19 20 16 C 0.000000 17 H 1.088232 0.000000 18 H 1.092929 1.749517 0.000000 19 C 4.318911 4.725996 5.274004 0.000000 20 C 4.096099 4.343825 4.983357 2.157707 0.000000 21 O 4.992639 5.240628 5.959191 1.491165 1.416398 22 O 4.681574 4.891474 5.433746 3.302828 1.195932 23 O 5.117058 5.628932 5.999969 1.176732 3.224970 21 22 23 21 O 0.000000 22 O 2.327338 0.000000 23 O 2.339937 4.289309 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046566 -0.756623 1.422274 2 6 0 1.369350 -1.416089 0.264974 3 6 0 1.416602 1.348757 0.268010 4 6 0 1.053331 0.706836 1.416311 5 1 0 0.236570 -1.164328 2.014971 6 1 0 0.230087 1.123196 1.984156 7 6 0 -0.432412 -0.813026 -0.891767 8 1 0 -0.434776 -1.380918 -1.811371 9 6 0 -0.474463 0.526023 -1.096317 10 1 0 -0.461753 0.909245 -2.107117 11 1 0 1.341895 2.429454 0.244766 12 1 0 1.332223 -2.499054 0.279649 13 6 0 2.428100 0.731155 -0.644277 14 1 0 2.413617 1.151202 -1.646353 15 1 0 3.367589 1.056554 -0.184929 16 6 0 2.410087 -0.815703 -0.640468 17 1 0 2.389186 -1.231409 -1.645953 18 1 0 3.339854 -1.158000 -0.179102 19 6 0 -1.395488 1.163622 -0.137606 20 6 0 -1.638265 -0.978086 -0.038385 21 8 0 -2.475091 0.142573 -0.262058 22 8 0 -1.992872 -2.044895 0.369567 23 8 0 -1.588903 2.225182 0.331839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2889137 0.8099788 0.6357908 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.9572737337 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005676 0.000495 0.002212 Ang= 0.70 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.478732472 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001486785 0.043410094 -0.034617896 2 6 -0.009495206 -0.012312930 0.006820012 3 6 -0.015386651 0.002354920 0.005548131 4 6 0.036637383 -0.024807558 -0.036858290 5 1 -0.006981488 -0.013463634 0.019830301 6 1 -0.015835196 0.002808038 0.022420266 7 6 -0.003110579 0.041792278 -0.012062909 8 1 -0.008660796 -0.021985074 0.012363794 9 6 -0.001175304 0.023410693 0.050179013 10 1 -0.016817935 0.006937455 0.018264232 11 1 0.010383473 -0.003440057 -0.010479137 12 1 0.005467203 0.009805605 -0.010827274 13 6 -0.008519305 0.006445697 0.021206021 14 1 -0.003370467 -0.003738407 -0.004813694 15 1 0.010745847 -0.000037856 0.001932400 16 6 0.002407477 -0.010944082 0.016042360 17 1 -0.005260716 0.000121674 -0.004404509 18 1 0.007269741 0.005900334 0.001418564 19 6 0.055860702 0.035004102 -0.050154038 20 6 0.066837999 -0.062426722 -0.034065681 21 8 -0.061893742 -0.027268204 0.026718403 22 8 -0.026753933 0.005159047 -0.012126875 23 8 -0.013835293 -0.002725413 0.007666807 ------------------------------------------------------------------- Cartesian Forces: Max 0.066837999 RMS 0.023846566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038904594 RMS 0.009946151 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 --- -0.13218 -0.02502 0.00059 0.00470 0.00701 Eigenvalues --- 0.01323 0.01690 0.01884 0.01998 0.02119 Eigenvalues --- 0.02331 0.02621 0.03047 0.03364 0.03509 Eigenvalues --- 0.03888 0.04073 0.04220 0.04480 0.04735 Eigenvalues --- 0.05269 0.05382 0.05677 0.06020 0.06561 Eigenvalues --- 0.07481 0.08511 0.08840 0.09370 0.09424 Eigenvalues --- 0.09840 0.10395 0.10963 0.11158 0.11965 Eigenvalues --- 0.12444 0.13577 0.15580 0.16841 0.18799 Eigenvalues --- 0.21377 0.22116 0.27268 0.28563 0.28785 Eigenvalues --- 0.29378 0.29644 0.29685 0.29926 0.30000 Eigenvalues --- 0.30114 0.30442 0.30520 0.31071 0.31968 Eigenvalues --- 0.32623 0.36508 0.37068 0.42127 0.47775 Eigenvalues --- 0.51504 0.62911 0.66543 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 -0.56748 -0.53533 -0.22534 0.17642 0.17136 R23 D72 D64 D60 D58 1 -0.15950 -0.12666 0.11436 0.10734 -0.10642 RFO step: Lambda0=6.472792513D-06 Lambda=-9.33246243D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.03533682 RMS(Int)= 0.00146196 Iteration 2 RMS(Cart)= 0.00148299 RMS(Int)= 0.00075893 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00075893 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58998 0.00035 0.00000 0.00250 0.00280 2.59278 R2 2.76559 -0.02041 0.00000 -0.06857 -0.06870 2.69689 R3 2.04720 -0.00556 0.00000 -0.00736 -0.00736 2.03984 R4 4.20356 -0.00585 0.00000 0.07698 0.07725 4.28081 R5 2.04790 -0.00626 0.00000 -0.00924 -0.00924 2.03866 R6 2.84303 0.01080 0.00000 0.00699 0.00687 2.84990 R7 2.57906 0.00103 0.00000 0.01744 0.01702 2.59608 R8 4.67279 -0.00757 0.00000 -0.15507 -0.15541 4.51738 R9 2.04757 -0.00666 0.00000 -0.01064 -0.01064 2.03693 R10 2.82628 0.00997 0.00000 0.01085 0.01113 2.83742 R11 2.04714 -0.00625 0.00000 -0.00961 -0.00961 2.03753 R12 2.04246 -0.00527 0.00000 -0.01141 -0.01141 2.03105 R13 2.56102 0.02513 0.00000 0.01916 0.01946 2.58048 R14 2.80902 0.03565 0.00000 -0.01388 -0.01397 2.79505 R15 2.04295 -0.00681 0.00000 -0.00883 -0.00883 2.03411 R16 2.78627 0.00988 0.00000 0.02368 0.02421 2.81048 R17 2.05347 -0.00508 0.00000 -0.00569 -0.00569 2.04778 R18 2.06968 -0.00368 0.00000 -0.00675 -0.00675 2.06293 R19 2.92334 0.00191 0.00000 0.00664 0.00684 2.93018 R20 2.05646 -0.00515 0.00000 -0.00639 -0.00639 2.05007 R21 2.06534 -0.00360 0.00000 -0.00428 -0.00428 2.06106 R22 2.81789 0.00171 0.00000 -0.07643 -0.07735 2.74055 R23 2.22370 0.00702 0.00000 0.05195 0.05195 2.27565 R24 2.67660 0.00035 0.00000 -0.03772 -0.03753 2.63908 R25 2.25998 -0.00155 0.00000 0.04893 0.04893 2.30891 A1 2.06761 0.00082 0.00000 0.00716 0.00732 2.07493 A2 2.04540 0.00257 0.00000 0.01311 0.01174 2.05714 A3 1.96278 0.00408 0.00000 0.02600 0.02461 1.98739 A4 1.68896 -0.00097 0.00000 -0.02375 -0.02331 1.66565 A5 2.05030 0.00433 0.00000 0.01896 0.01812 2.06842 A6 2.07041 0.00063 0.00000 0.01292 0.01255 2.08296 A7 1.82370 -0.00615 0.00000 -0.01427 -0.01423 1.80947 A8 1.71042 0.00374 0.00000 -0.01345 -0.01353 1.69689 A9 2.01601 -0.00304 0.00000 -0.00270 -0.00303 2.01298 A10 1.67516 -0.00235 0.00000 -0.00227 -0.00233 1.67283 A11 2.05875 0.00227 0.00000 0.00450 0.00433 2.06307 A12 2.09326 0.00065 0.00000 0.00103 0.00110 2.09436 A13 1.84137 -0.00363 0.00000 -0.02439 -0.02414 1.81723 A14 1.61408 0.00234 0.00000 0.01685 0.01659 1.63067 A15 2.03243 -0.00122 0.00000 -0.00095 -0.00086 2.03157 A16 2.06576 0.00573 0.00000 0.00967 0.00940 2.07515 A17 1.95918 0.00118 0.00000 0.02570 0.02519 1.98437 A18 2.05165 0.00158 0.00000 -0.00067 -0.00144 2.05022 A19 1.87735 -0.00583 0.00000 -0.04334 -0.04241 1.83494 A20 1.95141 -0.00724 0.00000 -0.04859 -0.04905 1.90236 A21 1.90544 -0.00760 0.00000 -0.00224 -0.00103 1.90442 A22 1.97215 0.00572 0.00000 0.05022 0.04886 2.02101 A23 2.01346 -0.00201 0.00000 -0.00132 -0.00419 2.00927 A24 1.74284 0.01740 0.00000 0.04767 0.04702 1.78986 A25 1.79440 0.00060 0.00000 0.04517 0.04581 1.84021 A26 1.97028 -0.00752 0.00000 -0.06780 -0.06835 1.90193 A27 1.54587 0.01093 0.00000 0.06439 0.06542 1.61129 A28 2.08404 0.00892 0.00000 0.01236 0.01275 2.09678 A29 1.92678 -0.01339 0.00000 -0.03479 -0.03717 1.88961 A30 2.05105 0.00069 0.00000 -0.00278 -0.00130 2.04975 A31 1.97563 -0.00252 0.00000 -0.01103 -0.01108 1.96455 A32 1.77381 0.00988 0.00000 0.02686 0.02675 1.80056 A33 1.98618 -0.00528 0.00000 -0.01027 -0.01014 1.97604 A34 1.85808 -0.00170 0.00000 -0.00078 -0.00068 1.85740 A35 1.96995 0.00371 0.00000 0.00046 0.00007 1.97002 A36 1.88183 -0.00338 0.00000 -0.00112 -0.00099 1.88084 A37 1.99169 -0.00059 0.00000 -0.00332 -0.00357 1.98812 A38 1.97180 -0.00415 0.00000 -0.01168 -0.01171 1.96009 A39 1.78181 0.00719 0.00000 0.01903 0.01922 1.80103 A40 1.96051 0.00253 0.00000 0.00321 0.00332 1.96383 A41 1.88000 -0.00364 0.00000 -0.00243 -0.00251 1.87750 A42 1.86162 -0.00103 0.00000 -0.00285 -0.00282 1.85879 A43 1.67286 0.02237 0.00000 0.04766 0.04644 1.71930 A44 2.42217 -0.00745 0.00000 -0.04681 -0.04756 2.37461 A45 2.13177 -0.00464 0.00000 0.02280 0.02284 2.15461 A46 1.87629 -0.00983 0.00000 -0.01171 -0.01356 1.86273 A47 2.13581 0.03890 0.00000 0.05335 0.05389 2.18969 A48 2.19502 -0.01563 0.00000 -0.01843 -0.01926 2.17575 A49 1.67180 0.02201 0.00000 0.06555 0.06505 1.73685 D1 -1.18849 -0.00500 0.00000 -0.00443 -0.00436 -1.19285 D2 -3.11231 0.00140 0.00000 0.02044 0.02088 -3.09143 D3 0.60869 -0.00105 0.00000 -0.03086 -0.03101 0.57768 D4 1.25662 0.00745 0.00000 0.07298 0.07307 1.32969 D5 -0.66720 0.01385 0.00000 0.09785 0.09831 -0.56889 D6 3.05380 0.01140 0.00000 0.04655 0.04642 3.10022 D7 -0.03086 -0.00058 0.00000 0.02178 0.02182 -0.00904 D8 2.44875 0.01165 0.00000 0.06979 0.07029 2.51904 D9 -2.50696 -0.01198 0.00000 -0.04773 -0.04813 -2.55509 D10 -0.02735 0.00025 0.00000 0.00029 0.00034 -0.02701 D11 -2.98517 0.00012 0.00000 -0.02016 -0.01886 -3.00403 D12 1.12314 0.00179 0.00000 -0.02098 -0.02113 1.10201 D13 -0.78858 -0.01109 0.00000 -0.05175 -0.05122 -0.83980 D14 -0.87858 0.00262 0.00000 -0.01278 -0.01173 -0.89032 D15 -3.05346 0.00429 0.00000 -0.01359 -0.01401 -3.06747 D16 1.31801 -0.00859 0.00000 -0.04437 -0.04410 1.27391 D17 1.19913 -0.00113 0.00000 -0.02506 -0.02396 1.17517 D18 -0.97574 0.00054 0.00000 -0.02587 -0.02624 -1.00198 D19 -2.88746 -0.01234 0.00000 -0.05664 -0.05633 -2.94379 D20 -0.57562 0.00264 0.00000 0.02815 0.02816 -0.54746 D21 -2.84340 0.00345 0.00000 0.03758 0.03751 -2.80589 D22 1.44728 0.00239 0.00000 0.03520 0.03515 1.48243 D23 1.20914 0.00388 0.00000 -0.00414 -0.00401 1.20513 D24 -1.05864 0.00469 0.00000 0.00529 0.00534 -1.05330 D25 -3.05115 0.00362 0.00000 0.00291 0.00298 -3.04817 D26 3.13434 -0.00211 0.00000 -0.02904 -0.02879 3.10555 D27 0.86655 -0.00130 0.00000 -0.01961 -0.01944 0.84711 D28 -1.12596 -0.00237 0.00000 -0.02199 -0.02180 -1.14776 D29 1.11724 0.00216 0.00000 0.01321 0.01289 1.13013 D30 -1.32768 -0.01069 0.00000 -0.04742 -0.04753 -1.37521 D31 3.05614 -0.00282 0.00000 -0.01541 -0.01555 3.04059 D32 0.61122 -0.01567 0.00000 -0.07605 -0.07597 0.53526 D33 -0.56431 0.00071 0.00000 -0.00527 -0.00528 -0.56959 D34 -3.00923 -0.01215 0.00000 -0.06591 -0.06570 -3.07492 D35 -0.89509 0.00564 0.00000 -0.00722 -0.00809 -0.90318 D36 3.11944 -0.00120 0.00000 -0.01223 -0.01218 3.10726 D37 1.03526 -0.00553 0.00000 -0.02526 -0.02431 1.01095 D38 -3.01067 0.00516 0.00000 -0.00410 -0.00509 -3.01575 D39 1.00386 -0.00168 0.00000 -0.00911 -0.00917 0.99469 D40 -1.08032 -0.00601 0.00000 -0.02214 -0.02131 -1.10162 D41 1.20713 0.00638 0.00000 -0.00395 -0.00476 1.20236 D42 -1.06153 -0.00047 0.00000 -0.00897 -0.00885 -1.07038 D43 3.13747 -0.00479 0.00000 -0.02200 -0.02098 3.11649 D44 2.82768 -0.00478 0.00000 -0.02491 -0.02482 2.80286 D45 -1.46998 -0.00228 0.00000 -0.01537 -0.01539 -1.48537 D46 0.54785 -0.00277 0.00000 -0.00542 -0.00539 0.54246 D47 1.11110 -0.00351 0.00000 -0.03232 -0.03206 1.07904 D48 3.09663 -0.00101 0.00000 -0.02278 -0.02263 3.07400 D49 -1.16873 -0.00151 0.00000 -0.01283 -0.01263 -1.18136 D50 -0.78581 -0.00039 0.00000 -0.01349 -0.01336 -0.79917 D51 1.19972 0.00211 0.00000 -0.00394 -0.00393 1.19579 D52 -3.06564 0.00162 0.00000 0.00600 0.00607 -3.05958 D53 -0.12246 -0.00253 0.00000 0.01763 0.01808 -0.10439 D54 2.07449 -0.00594 0.00000 -0.02576 -0.02536 2.04913 D55 -1.75058 -0.01140 0.00000 -0.06166 -0.06039 -1.81097 D56 -2.24351 0.00631 0.00000 0.07382 0.07555 -2.16796 D57 -0.04656 0.00290 0.00000 0.03043 0.03211 -0.01444 D58 2.41156 -0.00256 0.00000 -0.00547 -0.00292 2.40864 D59 1.89125 -0.00485 0.00000 0.02154 0.02126 1.91251 D60 -2.19498 -0.00825 0.00000 -0.02185 -0.02217 -2.21715 D61 0.26313 -0.01371 0.00000 -0.05775 -0.05720 0.20593 D62 2.42020 -0.01644 0.00000 -0.05971 -0.05927 2.36092 D63 -1.10974 0.01064 0.00000 -0.01027 -0.00982 -1.11956 D64 -1.74720 -0.03127 0.00000 -0.11896 -0.11758 -1.86478 D65 1.00604 -0.00420 0.00000 -0.06952 -0.06812 0.93792 D66 0.37183 -0.01383 0.00000 -0.02723 -0.02632 0.34551 D67 3.12507 0.01325 0.00000 0.02220 0.02313 -3.13498 D68 -2.55840 0.02722 0.00000 0.03293 0.03339 -2.52500 D69 0.96366 -0.00782 0.00000 -0.05860 -0.05744 0.90622 D70 -0.75821 0.03115 0.00000 0.10327 0.10231 -0.65591 D71 2.76384 -0.00388 0.00000 0.01175 0.01147 2.77531 D72 1.71425 0.02954 0.00000 0.07507 0.07502 1.78927 D73 -1.04688 -0.00549 0.00000 -0.01645 -0.01581 -1.06269 D74 0.01266 -0.00066 0.00000 -0.01055 -0.01038 0.00228 D75 2.28604 -0.00477 0.00000 -0.02728 -0.02720 2.25883 D76 -1.95216 -0.00686 0.00000 -0.03045 -0.03034 -1.98250 D77 -2.26998 0.00440 0.00000 0.01453 0.01465 -2.25534 D78 0.00340 0.00029 0.00000 -0.00220 -0.00218 0.00122 D79 2.04838 -0.00180 0.00000 -0.00537 -0.00532 2.04307 D80 1.96596 0.00650 0.00000 0.01595 0.01608 1.98205 D81 -2.04384 0.00240 0.00000 -0.00078 -0.00075 -2.04459 D82 0.00115 0.00031 0.00000 -0.00396 -0.00388 -0.00273 D83 0.89538 -0.01719 0.00000 -0.06602 -0.06879 0.82659 D84 -2.53939 0.00756 0.00000 -0.01739 -0.01545 -2.55484 D85 -0.82223 0.03090 0.00000 0.06794 0.06836 -0.75387 D86 2.72449 -0.01288 0.00000 -0.00408 -0.00131 2.72318 Item Value Threshold Converged? Maximum Force 0.038905 0.000450 NO RMS Force 0.009946 0.000300 NO Maximum Displacement 0.181330 0.001800 NO RMS Displacement 0.035415 0.001200 NO Predicted change in Energy=-4.044656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.778311 1.959245 -0.078213 2 6 0 -4.464469 1.752574 0.258840 3 6 0 -5.483919 4.307404 0.389072 4 6 0 -6.305741 3.283895 -0.016291 5 1 0 -6.195639 1.359645 -0.872885 6 1 0 -7.025318 3.500369 -0.789526 7 6 0 -3.609176 2.850036 -1.528802 8 1 0 -2.551570 2.661856 -1.493908 9 6 0 -3.981683 4.162215 -1.464752 10 1 0 -3.235117 4.931996 -1.371331 11 1 0 -5.863737 5.315040 0.341442 12 1 0 -4.059168 0.757216 0.164885 13 6 0 -4.404469 4.047899 1.399979 14 1 0 -3.633168 4.808984 1.389264 15 1 0 -4.926514 4.150975 2.353161 16 6 0 -3.832094 2.608655 1.327296 17 1 0 -2.748437 2.594448 1.278463 18 1 0 -4.107298 2.097808 2.250794 19 6 0 -5.076251 4.384536 -2.446783 20 6 0 -4.290102 2.382125 -2.755612 21 8 0 -4.592832 3.520214 -3.506233 22 8 0 -4.241577 1.246596 -3.204027 23 8 0 -5.951169 5.197554 -2.600660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372042 0.000000 3 C 2.412234 2.753797 0.000000 4 C 1.427134 2.410585 1.373784 0.000000 5 H 1.079439 2.105266 3.284565 2.109174 0.000000 6 H 2.106194 3.272890 2.101502 1.078214 2.297393 7 C 2.757330 2.265307 3.052347 3.122080 3.056352 8 H 3.593009 2.749200 3.853843 4.082166 3.919268 9 C 3.162822 3.001704 2.390493 2.875888 3.620264 10 H 4.120345 3.778557 2.923396 3.739131 4.666352 11 H 3.383011 3.828308 1.077896 2.109240 4.150892 12 H 2.111735 1.078811 3.831973 3.385856 2.450387 13 C 2.904302 2.564043 1.501496 2.490855 3.949799 14 H 3.856960 3.363118 2.162694 3.382917 4.856081 15 H 3.382427 3.217451 2.047636 2.875482 4.450795 16 C 2.486956 1.508102 2.548439 2.894841 3.462249 17 H 3.379969 2.166368 3.347849 3.847874 4.246910 18 H 2.869801 2.052959 3.200533 3.373371 3.829286 19 C 3.461943 3.823860 2.866045 2.937745 3.588894 20 C 3.092258 3.084422 3.875685 3.518504 2.867264 21 O 3.948836 4.161346 4.072727 3.894817 3.764515 22 O 3.555297 3.506728 4.880812 4.309643 3.043906 23 O 4.108438 4.717510 3.154233 3.235239 4.215983 6 7 8 9 10 6 H 0.000000 7 C 3.555206 0.000000 8 H 4.605831 1.074783 0.000000 9 C 3.187112 1.365532 2.072957 0.000000 10 H 4.093126 2.121149 2.373983 1.076407 0.000000 11 H 2.433391 3.828460 4.623672 2.851924 3.160690 12 H 4.151365 2.729646 2.941445 3.775678 4.524137 13 C 3.458695 3.262687 3.705257 2.898017 3.135151 14 H 4.238665 3.514706 3.754023 2.947063 2.791857 15 H 3.834677 4.300867 4.760018 3.933102 4.164452 16 C 3.933544 2.874935 3.098671 3.198665 3.610663 17 H 4.836216 2.947361 2.780169 3.391758 3.566847 18 H 4.441348 3.885785 4.094049 4.252393 4.681145 19 C 2.706865 2.312940 3.201502 1.487243 2.201382 20 C 3.549278 1.479075 2.166250 2.220397 3.087243 21 O 3.646626 2.308019 2.992153 2.225604 2.897296 22 O 4.319552 2.403608 2.789908 3.404917 4.237205 23 O 2.704522 3.484917 4.383142 2.498217 2.993110 11 12 13 14 15 11 H 0.000000 12 H 4.905242 0.000000 13 C 2.203545 3.531754 0.000000 14 H 2.515842 4.254105 1.083638 0.000000 15 H 2.506081 4.130187 1.091655 1.742072 0.000000 16 C 3.524770 2.197860 1.550587 2.210172 2.151489 17 H 4.240840 2.516644 2.206746 2.387298 2.884748 18 H 4.132951 2.480025 2.148267 2.884009 2.212937 19 C 3.043053 4.583964 3.919464 4.120425 4.807955 20 C 4.546435 3.350069 4.478484 4.847804 5.443658 21 O 4.431840 4.625588 4.938102 5.152453 5.902686 22 O 5.635069 3.409155 5.391726 5.844578 6.307685 23 O 2.945745 5.562779 4.440619 4.630724 5.165809 16 17 18 19 20 16 C 0.000000 17 H 1.084849 0.000000 18 H 1.090666 1.743153 0.000000 19 C 4.352627 4.743479 5.313684 0.000000 20 C 4.114757 4.323838 5.017804 2.173260 0.000000 21 O 4.977215 5.210773 5.949987 1.450235 1.396540 22 O 4.749291 4.913135 5.522470 3.334182 1.221825 23 O 5.159623 5.664031 6.045237 1.204224 3.272582 21 22 23 21 O 0.000000 22 O 2.320355 0.000000 23 O 2.340643 4.347048 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019070 -0.718791 1.442311 2 6 0 1.367872 -1.421099 0.316435 3 6 0 1.429229 1.330908 0.238410 4 6 0 1.045289 0.707500 1.400836 5 1 0 0.237456 -1.123296 2.067325 6 1 0 0.263237 1.172276 1.979562 7 6 0 -0.442154 -0.797679 -0.894666 8 1 0 -0.397183 -1.388921 -1.791087 9 6 0 -0.412707 0.555782 -1.073423 10 1 0 -0.334673 0.968434 -2.064524 11 1 0 1.354581 2.405021 0.187719 12 1 0 1.300806 -2.497575 0.339599 13 6 0 2.451786 0.689841 -0.654842 14 1 0 2.426060 1.082112 -1.664660 15 1 0 3.399426 1.015184 -0.221435 16 6 0 2.417893 -0.859702 -0.609125 17 1 0 2.374965 -1.303709 -1.598019 18 1 0 3.352410 -1.196363 -0.158693 19 6 0 -1.405548 1.169441 -0.151697 20 6 0 -1.660393 -0.987556 -0.077656 21 8 0 -2.440661 0.158203 -0.247201 22 8 0 -2.080136 -2.059992 0.330451 23 8 0 -1.584091 2.258661 0.329840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2823234 0.8051649 0.6294932 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.3751017789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.003072 0.003857 0.005568 Ang= 0.85 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.511816218 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006451392 0.026279807 -0.027930156 2 6 -0.004505799 -0.006296154 0.001984448 3 6 -0.008670942 -0.002288293 0.001086668 4 6 0.028724537 -0.007715396 -0.028655365 5 1 -0.006156262 -0.012208321 0.016524578 6 1 -0.014365061 0.003097881 0.018184145 7 6 -0.001790626 0.031060236 0.000589904 8 1 -0.005184708 -0.017916544 0.012214187 9 6 -0.010186354 0.009336336 0.032237237 10 1 -0.013888658 0.005912349 0.016990639 11 1 0.007365397 -0.000829914 -0.008793274 12 1 0.004163528 0.006126778 -0.009323712 13 6 -0.008412893 0.003690157 0.015693383 14 1 -0.001422748 -0.002479850 -0.004066914 15 1 0.007371704 0.000186079 0.001729704 16 6 -0.000286093 -0.008869798 0.012392849 17 1 -0.002907424 0.000752163 -0.003842074 18 1 0.005492445 0.003651069 0.001090295 19 6 0.018726532 0.062471404 -0.036532808 20 6 0.058431428 -0.089732120 -0.043526920 21 8 -0.060116722 -0.018497132 0.012036181 22 8 -0.020802579 0.047470206 0.011789253 23 8 0.021969906 -0.033200943 0.008127750 ------------------------------------------------------------------- Cartesian Forces: Max 0.089732120 RMS 0.022871982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049270320 RMS 0.009107119 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 --- -0.13329 -0.02168 0.00065 0.00266 0.00501 Eigenvalues --- 0.01347 0.01689 0.01932 0.02036 0.02103 Eigenvalues --- 0.02490 0.02636 0.03138 0.03454 0.03533 Eigenvalues --- 0.03785 0.03964 0.04180 0.04444 0.04751 Eigenvalues --- 0.05279 0.05369 0.05678 0.06001 0.07012 Eigenvalues --- 0.08406 0.08587 0.08826 0.09344 0.09383 Eigenvalues --- 0.09830 0.10345 0.11129 0.11724 0.11805 Eigenvalues --- 0.12448 0.13555 0.15674 0.16806 0.18872 Eigenvalues --- 0.21950 0.22536 0.27232 0.28776 0.28881 Eigenvalues --- 0.29381 0.29646 0.29760 0.29985 0.30107 Eigenvalues --- 0.30165 0.30432 0.30555 0.31060 0.32009 Eigenvalues --- 0.32855 0.37022 0.37469 0.42130 0.49502 Eigenvalues --- 0.53951 0.63032 0.67267 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R7 R1 1 0.58307 0.53329 0.23546 -0.17750 -0.17013 R23 D72 D58 R13 A27 1 0.15588 0.11041 0.10402 -0.10358 -0.10187 RFO step: Lambda0=2.175924465D-03 Lambda=-8.30466921D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.03563015 RMS(Int)= 0.00152888 Iteration 2 RMS(Cart)= 0.00148151 RMS(Int)= 0.00070161 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00070160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59278 -0.00052 0.00000 -0.02058 -0.02055 2.57223 R2 2.69689 -0.00656 0.00000 0.00797 0.00785 2.70474 R3 2.03984 -0.00300 0.00000 -0.00370 -0.00370 2.03614 R4 4.28081 -0.00991 0.00000 0.10638 0.10612 4.38693 R5 2.03866 -0.00328 0.00000 -0.00346 -0.00346 2.03520 R6 2.84990 0.00690 0.00000 0.00454 0.00475 2.85465 R7 2.59608 -0.00323 0.00000 -0.01925 -0.01940 2.57668 R8 4.51738 -0.01056 0.00000 -0.08460 -0.08444 4.43294 R9 2.03693 -0.00298 0.00000 -0.00304 -0.00304 2.03389 R10 2.83742 0.00691 0.00000 0.01029 0.01031 2.84773 R11 2.03753 -0.00283 0.00000 -0.00298 -0.00298 2.03455 R12 2.03105 -0.00157 0.00000 -0.00269 -0.00269 2.02835 R13 2.58048 0.01796 0.00000 -0.01948 -0.01961 2.56087 R14 2.79505 0.02867 0.00000 0.02594 0.02663 2.82168 R15 2.03411 -0.00393 0.00000 -0.00226 -0.00226 2.03185 R16 2.81048 0.00729 0.00000 -0.00441 -0.00486 2.80562 R17 2.04778 -0.00271 0.00000 -0.00082 -0.00082 2.04696 R18 2.06293 -0.00200 0.00000 -0.00493 -0.00493 2.05800 R19 2.93018 0.00197 0.00000 0.00614 0.00643 2.93662 R20 2.05007 -0.00274 0.00000 -0.00163 -0.00163 2.04844 R21 2.06106 -0.00217 0.00000 -0.00327 -0.00327 2.05779 R22 2.74055 0.00205 0.00000 -0.05892 -0.05989 2.68066 R23 2.27565 -0.03942 0.00000 -0.04602 -0.04602 2.22964 R24 2.63908 0.00866 0.00000 0.07862 0.07929 2.71837 R25 2.30891 -0.04927 0.00000 -0.12301 -0.12301 2.18591 A1 2.07493 -0.00029 0.00000 -0.00049 -0.00050 2.07444 A2 2.05714 0.00129 0.00000 0.01588 0.01451 2.07165 A3 1.98739 0.00414 0.00000 0.02764 0.02619 2.01358 A4 1.66565 -0.00055 0.00000 -0.01675 -0.01646 1.64920 A5 2.06842 0.00268 0.00000 0.01480 0.01390 2.08232 A6 2.08296 0.00028 0.00000 0.01552 0.01512 2.09809 A7 1.80947 -0.00407 0.00000 -0.01711 -0.01689 1.79258 A8 1.69689 0.00209 0.00000 -0.02663 -0.02679 1.67010 A9 2.01298 -0.00165 0.00000 0.00071 -0.00009 2.01289 A10 1.67283 -0.00150 0.00000 0.00206 0.00235 1.67518 A11 2.06307 0.00113 0.00000 0.00536 0.00504 2.06812 A12 2.09436 0.00057 0.00000 0.00391 0.00383 2.09819 A13 1.81723 -0.00244 0.00000 -0.03015 -0.03013 1.78710 A14 1.63067 0.00124 0.00000 0.01093 0.01062 1.64129 A15 2.03157 -0.00045 0.00000 -0.00146 -0.00125 2.03031 A16 2.07515 0.00363 0.00000 0.00397 0.00404 2.07919 A17 1.98437 0.00194 0.00000 0.02777 0.02681 2.01118 A18 2.05022 0.00060 0.00000 0.00576 0.00461 2.05483 A19 1.83494 -0.00597 0.00000 -0.05534 -0.05488 1.78006 A20 1.90236 -0.00382 0.00000 -0.02218 -0.02249 1.87987 A21 1.90442 -0.00580 0.00000 -0.02438 -0.02313 1.88128 A22 2.02101 0.00481 0.00000 0.04704 0.04575 2.06676 A23 2.00927 -0.00056 0.00000 -0.00237 -0.00681 2.00245 A24 1.78986 0.01056 0.00000 0.05368 0.05307 1.84293 A25 1.84021 0.00066 0.00000 0.02748 0.02731 1.86752 A26 1.90193 -0.00694 0.00000 -0.09213 -0.09187 1.81006 A27 1.61129 0.00787 0.00000 0.04690 0.04614 1.65743 A28 2.09678 0.00614 0.00000 0.02268 0.02224 2.11903 A29 1.88961 -0.00795 0.00000 0.00414 0.00283 1.89244 A30 2.04975 0.00060 0.00000 -0.00607 -0.00472 2.04503 A31 1.96455 -0.00212 0.00000 -0.01215 -0.01218 1.95237 A32 1.80056 0.00680 0.00000 0.02176 0.02177 1.82233 A33 1.97604 -0.00285 0.00000 -0.00275 -0.00292 1.97311 A34 1.85740 -0.00089 0.00000 0.00138 0.00146 1.85886 A35 1.97002 0.00160 0.00000 -0.00661 -0.00672 1.96330 A36 1.88084 -0.00197 0.00000 0.00221 0.00216 1.88300 A37 1.98812 -0.00033 0.00000 -0.00321 -0.00315 1.98497 A38 1.96009 -0.00309 0.00000 -0.01164 -0.01176 1.94833 A39 1.80103 0.00516 0.00000 0.01876 0.01876 1.81979 A40 1.96383 0.00127 0.00000 -0.00282 -0.00295 1.96088 A41 1.87750 -0.00211 0.00000 0.00299 0.00289 1.88039 A42 1.85879 -0.00056 0.00000 -0.00111 -0.00102 1.85777 A43 1.71930 0.01937 0.00000 0.03317 0.03146 1.75076 A44 2.37461 -0.00365 0.00000 -0.03173 -0.03253 2.34208 A45 2.15461 -0.00890 0.00000 0.02004 0.01960 2.17421 A46 1.86273 -0.00529 0.00000 -0.05825 -0.05897 1.80376 A47 2.18969 0.02537 0.00000 0.02428 0.02369 2.21338 A48 2.17575 -0.01103 0.00000 0.05385 0.05334 2.22910 A49 1.73685 0.01295 0.00000 0.06461 0.06363 1.80048 D1 -1.19285 -0.00263 0.00000 0.00637 0.00678 -1.18607 D2 -3.09143 0.00171 0.00000 0.03238 0.03286 -3.05857 D3 0.57768 -0.00047 0.00000 -0.03135 -0.03144 0.54624 D4 1.32969 0.00751 0.00000 0.08872 0.08902 1.41870 D5 -0.56889 0.01185 0.00000 0.11473 0.11510 -0.45379 D6 3.10022 0.00967 0.00000 0.05100 0.05080 -3.13217 D7 -0.00904 -0.00048 0.00000 0.02116 0.02112 0.01208 D8 2.51904 0.00936 0.00000 0.08229 0.08273 2.60177 D9 -2.55509 -0.00935 0.00000 -0.05457 -0.05491 -2.60999 D10 -0.02701 0.00049 0.00000 0.00657 0.00671 -0.02030 D11 -3.00403 0.00032 0.00000 -0.02025 -0.01965 -3.02368 D12 1.10201 0.00033 0.00000 -0.03056 -0.03019 1.07181 D13 -0.83980 -0.00719 0.00000 -0.06997 -0.06936 -0.90916 D14 -0.89032 0.00192 0.00000 -0.01468 -0.01447 -0.90479 D15 -3.06747 0.00193 0.00000 -0.02499 -0.02501 -3.09248 D16 1.27391 -0.00559 0.00000 -0.06440 -0.06418 1.20973 D17 1.17517 -0.00024 0.00000 -0.02781 -0.02755 1.14762 D18 -1.00198 -0.00023 0.00000 -0.03812 -0.03809 -1.04007 D19 -2.94379 -0.00775 0.00000 -0.07754 -0.07726 -3.02105 D20 -0.54746 0.00148 0.00000 0.02519 0.02534 -0.52212 D21 -2.80589 0.00280 0.00000 0.04265 0.04272 -2.76317 D22 1.48243 0.00196 0.00000 0.03867 0.03883 1.52125 D23 1.20513 0.00215 0.00000 -0.00665 -0.00680 1.19833 D24 -1.05330 0.00346 0.00000 0.01081 0.01058 -1.04273 D25 -3.04817 0.00262 0.00000 0.00683 0.00668 -3.04149 D26 3.10555 -0.00187 0.00000 -0.04052 -0.04038 3.06516 D27 0.84711 -0.00055 0.00000 -0.02306 -0.02300 0.82411 D28 -1.14776 -0.00139 0.00000 -0.02704 -0.02690 -1.17465 D29 1.13013 0.00112 0.00000 0.01332 0.01308 1.14321 D30 -1.37521 -0.00960 0.00000 -0.05762 -0.05768 -1.43289 D31 3.04059 -0.00231 0.00000 -0.01922 -0.01937 3.02123 D32 0.53526 -0.01303 0.00000 -0.09015 -0.09013 0.44513 D33 -0.56959 0.00047 0.00000 -0.00138 -0.00146 -0.57105 D34 -3.07492 -0.01025 0.00000 -0.07231 -0.07222 3.13604 D35 -0.90318 0.00230 0.00000 -0.02791 -0.02835 -0.93152 D36 3.10726 -0.00125 0.00000 -0.01478 -0.01513 3.09213 D37 1.01095 -0.00350 0.00000 -0.00525 -0.00516 1.00580 D38 -3.01575 0.00230 0.00000 -0.02619 -0.02658 -3.04233 D39 0.99469 -0.00126 0.00000 -0.01306 -0.01336 0.98132 D40 -1.10162 -0.00351 0.00000 -0.00353 -0.00339 -1.10502 D41 1.20236 0.00287 0.00000 -0.02199 -0.02244 1.17992 D42 -1.07038 -0.00068 0.00000 -0.00886 -0.00922 -1.07961 D43 3.11649 -0.00293 0.00000 0.00068 0.00075 3.11724 D44 2.80286 -0.00351 0.00000 -0.02836 -0.02819 2.77467 D45 -1.48537 -0.00168 0.00000 -0.01992 -0.01983 -1.50520 D46 0.54246 -0.00133 0.00000 -0.00569 -0.00560 0.53685 D47 1.07904 -0.00259 0.00000 -0.03783 -0.03789 1.04115 D48 3.07400 -0.00076 0.00000 -0.02939 -0.02952 3.04447 D49 -1.18136 -0.00040 0.00000 -0.01516 -0.01530 -1.19666 D50 -0.79917 -0.00038 0.00000 -0.00909 -0.00906 -0.80823 D51 1.19579 0.00145 0.00000 -0.00065 -0.00070 1.19509 D52 -3.05958 0.00180 0.00000 0.01358 0.01353 -3.04605 D53 -0.10439 -0.00103 0.00000 0.03270 0.03283 -0.07156 D54 2.04913 -0.00549 0.00000 -0.05219 -0.05256 1.99657 D55 -1.81097 -0.00737 0.00000 -0.03051 -0.02993 -1.84090 D56 -2.16796 0.00632 0.00000 0.08960 0.09138 -2.07658 D57 -0.01444 0.00186 0.00000 0.00472 0.00599 -0.00845 D58 2.40864 -0.00002 0.00000 0.02639 0.02862 2.43725 D59 1.91251 -0.00403 0.00000 0.02210 0.02246 1.93497 D60 -2.21715 -0.00850 0.00000 -0.06278 -0.06293 -2.28008 D61 0.20593 -0.01038 0.00000 -0.04110 -0.04030 0.16563 D62 2.36092 -0.01309 0.00000 -0.05172 -0.05131 2.30962 D63 -1.11956 0.01027 0.00000 0.01559 0.01479 -1.10477 D64 -1.86478 -0.02521 0.00000 -0.14130 -0.13954 -2.00431 D65 0.93792 -0.00185 0.00000 -0.07398 -0.07343 0.86449 D66 0.34551 -0.01153 0.00000 -0.04280 -0.04145 0.30406 D67 -3.13498 0.01182 0.00000 0.02452 0.02465 -3.11032 D68 -2.52500 0.02092 0.00000 0.03048 0.03124 -2.49376 D69 0.90622 -0.00666 0.00000 -0.06488 -0.06455 0.84167 D70 -0.65591 0.02329 0.00000 0.07707 0.07804 -0.57786 D71 2.77531 -0.00429 0.00000 -0.01829 -0.01775 2.75756 D72 1.78927 0.02422 0.00000 0.11144 0.11209 1.90136 D73 -1.06269 -0.00336 0.00000 0.01608 0.01629 -1.04639 D74 0.00228 -0.00041 0.00000 -0.00810 -0.00803 -0.00575 D75 2.25883 -0.00393 0.00000 -0.03003 -0.02997 2.22887 D76 -1.98250 -0.00522 0.00000 -0.03111 -0.03107 -2.01357 D77 -2.25534 0.00368 0.00000 0.01746 0.01746 -2.23787 D78 0.00122 0.00017 0.00000 -0.00448 -0.00447 -0.00325 D79 2.04307 -0.00112 0.00000 -0.00556 -0.00558 2.03749 D80 1.98205 0.00511 0.00000 0.01816 0.01817 2.00022 D81 -2.04459 0.00160 0.00000 -0.00377 -0.00376 -2.04835 D82 -0.00273 0.00031 0.00000 -0.00485 -0.00487 -0.00760 D83 0.82659 -0.01959 0.00000 -0.07184 -0.07482 0.75176 D84 -2.55484 0.00355 0.00000 -0.00488 -0.00353 -2.55836 D85 -0.75387 0.02708 0.00000 0.08284 0.08225 -0.67162 D86 2.72318 -0.00498 0.00000 0.02321 0.02295 2.74613 Item Value Threshold Converged? Maximum Force 0.049270 0.000450 NO RMS Force 0.009107 0.000300 NO Maximum Displacement 0.170408 0.001800 NO RMS Displacement 0.035853 0.001200 NO Predicted change in Energy=-3.920200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.789702 1.962507 -0.088863 2 6 0 -4.495828 1.735967 0.267988 3 6 0 -5.473340 4.306295 0.374082 4 6 0 -6.299719 3.298382 -0.026415 5 1 0 -6.237439 1.332020 -0.839184 6 1 0 -7.061927 3.532932 -0.749721 7 6 0 -3.604328 2.882045 -1.543344 8 1 0 -2.556049 2.673260 -1.445280 9 6 0 -4.015928 4.170425 -1.459032 10 1 0 -3.318868 4.971491 -1.290292 11 1 0 -5.830918 5.319442 0.310298 12 1 0 -4.081742 0.748708 0.150758 13 6 0 -4.391667 4.041972 1.389475 14 1 0 -3.606907 4.787363 1.346161 15 1 0 -4.886111 4.168821 2.351484 16 6 0 -3.837911 2.591425 1.325007 17 1 0 -2.757251 2.565969 1.244045 18 1 0 -4.088406 2.098673 2.263213 19 6 0 -5.071351 4.393671 -2.479076 20 6 0 -4.236187 2.339136 -2.782518 21 8 0 -4.622106 3.522147 -3.504202 22 8 0 -4.151400 1.259058 -3.187822 23 8 0 -5.942674 5.179574 -2.602588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361166 0.000000 3 C 2.409926 2.751976 0.000000 4 C 1.431286 2.404545 1.363521 0.000000 5 H 1.077481 2.102906 3.301844 2.128627 0.000000 6 H 2.126388 3.293886 2.093952 1.076637 2.351978 7 C 2.781532 2.321463 3.032856 3.120824 3.135553 8 H 3.577925 2.752553 3.806241 4.052039 3.964708 9 C 3.146194 3.023159 2.345809 2.833469 3.657303 10 H 4.074608 3.779165 2.802565 3.644468 4.686929 11 H 3.380834 3.824337 1.076289 2.101864 4.169665 12 H 2.108993 1.076981 3.826597 3.384028 2.442799 13 C 2.909323 2.566368 1.506953 2.489645 3.964548 14 H 3.847557 3.356138 2.158688 3.369312 4.861567 15 H 3.411684 3.226772 2.067330 2.900061 4.478157 16 C 2.490794 1.510613 2.553363 2.895967 3.468077 17 H 3.366982 2.159685 3.341064 3.834003 4.239597 18 H 2.906064 2.068446 3.218766 3.401706 3.851099 19 C 3.484207 3.865356 2.882662 2.953657 3.663702 20 C 3.132257 3.120387 3.919743 3.574132 2.965778 21 O 3.931958 4.175620 4.047293 3.867746 3.808973 22 O 3.575251 3.505524 4.870353 4.332275 3.142130 23 O 4.085552 4.710839 3.137428 3.209834 4.242659 6 7 8 9 10 6 H 0.000000 7 C 3.606728 0.000000 8 H 4.639588 1.073358 0.000000 9 C 3.191807 1.355156 2.091158 0.000000 10 H 4.046252 2.123984 2.426476 1.075208 0.000000 11 H 2.414672 3.786106 4.561700 2.782977 2.998892 12 H 4.176634 2.765688 2.928988 3.782050 4.526643 13 C 3.459129 3.250656 3.643995 2.876052 3.032499 14 H 4.231251 3.461139 3.655937 2.901210 2.658524 15 H 3.841355 4.297493 4.699075 3.908613 4.045128 16 C 3.947811 2.892483 3.053581 3.205590 3.574060 17 H 4.841525 2.930355 2.698974 3.386026 3.539041 18 H 4.469530 3.916360 4.053540 4.260577 4.633861 19 C 2.773794 2.304944 3.217964 1.484670 2.195058 20 C 3.679975 1.493167 2.173180 2.270187 3.161884 21 O 3.679675 2.300124 3.037822 2.229448 2.949649 22 O 4.425608 2.374381 2.753464 3.388676 4.251575 23 O 2.719793 3.445069 4.369234 2.457326 2.941050 11 12 13 14 15 11 H 0.000000 12 H 4.896599 0.000000 13 C 2.206354 3.532147 0.000000 14 H 2.510447 4.238536 1.083205 0.000000 15 H 2.526466 4.145766 1.089049 1.740584 0.000000 16 C 3.527575 2.198618 1.553991 2.208156 2.154195 17 H 4.230949 2.500398 2.207046 2.380533 2.885758 18 H 4.150130 2.506973 2.152161 2.881299 2.220279 19 C 3.035556 4.602293 3.943520 4.114854 4.839337 20 C 4.581583 3.340272 4.508808 4.841054 5.488909 21 O 4.386560 4.619814 4.926601 5.114433 5.897198 22 O 5.616435 3.378080 5.362275 5.770824 6.300034 23 O 2.918383 5.538642 4.431290 4.604590 5.165344 16 17 18 19 20 16 C 0.000000 17 H 1.083988 0.000000 18 H 1.088936 1.740414 0.000000 19 C 4.386400 4.749440 5.359337 0.000000 20 C 4.134493 4.295569 5.053618 2.238458 0.000000 21 O 4.980207 5.190165 5.964410 1.418542 1.438498 22 O 4.715836 4.826294 5.515678 3.342818 1.156732 23 O 5.153110 5.636882 6.050313 1.179874 3.318518 21 22 23 21 O 0.000000 22 O 2.333073 0.000000 23 O 2.303014 4.349897 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023061 -0.691913 1.456849 2 6 0 1.386235 -1.414444 0.361940 3 6 0 1.418066 1.333242 0.211674 4 6 0 1.046909 0.737134 1.380471 5 1 0 0.291298 -1.106064 2.130620 6 1 0 0.317172 1.241594 1.990512 7 6 0 -0.457510 -0.776896 -0.896364 8 1 0 -0.353514 -1.390386 -1.770956 9 6 0 -0.410440 0.569406 -1.043688 10 1 0 -0.264959 1.022892 -2.007669 11 1 0 1.325053 2.402262 0.128345 12 1 0 1.297558 -2.487515 0.385254 13 6 0 2.440611 0.679669 -0.681719 14 1 0 2.375730 1.041111 -1.700778 15 1 0 3.398581 1.021561 -0.292579 16 6 0 2.418054 -0.871943 -0.598786 17 1 0 2.337799 -1.335805 -1.575218 18 1 0 3.370122 -1.195732 -0.181040 19 6 0 -1.436448 1.174677 -0.157573 20 6 0 -1.680442 -1.049229 -0.084070 21 8 0 -2.435988 0.169118 -0.202640 22 8 0 -2.054371 -2.081092 0.281257 23 8 0 -1.582569 2.242956 0.321520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2796611 0.8077088 0.6286277 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.6678877679 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002210 -0.001210 -0.001816 Ang= 0.36 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.537459383 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003030947 0.022916883 -0.021530170 2 6 -0.002828477 -0.006746130 0.005018181 3 6 -0.006577631 0.000274278 0.006327737 4 6 0.020201101 -0.010203764 -0.025593139 5 1 -0.005525875 -0.008636429 0.013549422 6 1 -0.010577626 0.001186819 0.014498715 7 6 0.005773332 0.021269039 -0.003677464 8 1 -0.005058238 -0.014453885 0.013115401 9 6 -0.001857536 0.008070928 0.020817293 10 1 -0.012104563 0.002898555 0.016550727 11 1 0.005716379 -0.000296800 -0.007143026 12 1 0.002996077 0.004403883 -0.007883749 13 6 -0.005435193 0.002768723 0.010066143 14 1 -0.000729693 -0.002104003 -0.002832678 15 1 0.004860752 0.000390740 0.001132596 16 6 -0.000292405 -0.006077686 0.008414178 17 1 -0.002113658 0.001006357 -0.002910518 18 1 0.003870266 0.002174434 0.000623175 19 6 0.042508252 0.015490727 -0.017606363 20 6 0.041376293 0.055269533 0.021059173 21 8 -0.048694992 -0.037010203 -0.001123101 22 8 -0.014986076 -0.056849612 -0.038705141 23 8 -0.013551434 0.004257614 -0.002167393 ------------------------------------------------------------------- Cartesian Forces: Max 0.056849612 RMS 0.017749897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065545656 RMS 0.008351108 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 --- -0.13996 -0.03824 -0.00122 0.00077 0.00908 Eigenvalues --- 0.01337 0.01696 0.01963 0.02014 0.02379 Eigenvalues --- 0.02546 0.02614 0.03133 0.03450 0.03558 Eigenvalues --- 0.03817 0.03904 0.04257 0.04612 0.04786 Eigenvalues --- 0.05348 0.05393 0.05734 0.05992 0.07109 Eigenvalues --- 0.08285 0.08426 0.08896 0.09350 0.09815 Eigenvalues --- 0.10167 0.10840 0.11153 0.11458 0.11752 Eigenvalues --- 0.12647 0.13620 0.16393 0.17771 0.18779 Eigenvalues --- 0.21964 0.23371 0.27195 0.28775 0.28964 Eigenvalues --- 0.29380 0.29644 0.29766 0.29984 0.30109 Eigenvalues --- 0.30193 0.30422 0.30599 0.31059 0.31972 Eigenvalues --- 0.32873 0.37025 0.41941 0.42940 0.49847 Eigenvalues --- 0.56698 0.63834 0.72472 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 0.55720 0.51987 0.23136 -0.17482 -0.17195 R23 D72 D64 D60 D58 1 0.15643 0.14575 -0.12886 -0.11715 0.11644 RFO step: Lambda0=6.274640968D-04 Lambda=-8.20579647D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.04156228 RMS(Int)= 0.00172439 Iteration 2 RMS(Cart)= 0.00185323 RMS(Int)= 0.00083212 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00083211 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57223 0.00154 0.00000 0.01536 0.01544 2.58767 R2 2.70474 -0.00884 0.00000 -0.03504 -0.03553 2.66921 R3 2.03614 -0.00209 0.00000 -0.00204 -0.00204 2.03411 R4 4.38693 -0.00577 0.00000 -0.03915 -0.03907 4.34786 R5 2.03520 -0.00203 0.00000 -0.00231 -0.00231 2.03289 R6 2.85465 0.00482 0.00000 0.00685 0.00676 2.86140 R7 2.57668 0.00082 0.00000 0.01595 0.01541 2.59209 R8 4.43294 -0.00605 0.00000 -0.16932 -0.16933 4.26361 R9 2.03389 -0.00176 0.00000 -0.00055 -0.00055 2.03334 R10 2.84773 0.00495 0.00000 0.00941 0.00977 2.85750 R11 2.03455 -0.00199 0.00000 -0.00167 -0.00167 2.03288 R12 2.02835 -0.00093 0.00000 -0.00192 -0.00192 2.02644 R13 2.56087 0.01035 0.00000 0.02192 0.02251 2.58338 R14 2.82168 0.01984 0.00000 -0.00963 -0.00963 2.81205 R15 2.03185 -0.00309 0.00000 -0.00319 -0.00319 2.02866 R16 2.80562 0.01178 0.00000 0.02237 0.02278 2.82840 R17 2.04696 -0.00186 0.00000 -0.00032 -0.00032 2.04664 R18 2.05800 -0.00116 0.00000 -0.00240 -0.00240 2.05560 R19 2.93662 0.00250 0.00000 0.00939 0.00973 2.94635 R20 2.04844 -0.00191 0.00000 -0.00089 -0.00089 2.04755 R21 2.05779 -0.00134 0.00000 -0.00169 -0.00169 2.05610 R22 2.68066 0.00571 0.00000 -0.01210 -0.01284 2.66782 R23 2.22964 0.01307 0.00000 -0.00541 -0.00541 2.22423 R24 2.71837 -0.00793 0.00000 -0.06228 -0.06240 2.65596 R25 2.18591 0.06555 0.00000 0.10212 0.10212 2.28803 A1 2.07444 0.00076 0.00000 0.00443 0.00470 2.07913 A2 2.07165 0.00077 0.00000 0.00536 0.00413 2.07578 A3 2.01358 0.00185 0.00000 0.02239 0.02121 2.03479 A4 1.64920 0.00084 0.00000 -0.00219 -0.00188 1.64731 A5 2.08232 0.00118 0.00000 0.00772 0.00705 2.08937 A6 2.09809 -0.00014 0.00000 0.00069 0.00074 2.09883 A7 1.79258 -0.00282 0.00000 -0.01149 -0.01131 1.78128 A8 1.67010 -0.00026 0.00000 -0.01999 -0.02047 1.64963 A9 2.01289 -0.00007 0.00000 0.00635 0.00637 2.01926 A10 1.67518 -0.00015 0.00000 0.00241 0.00261 1.67779 A11 2.06812 0.00042 0.00000 0.00030 0.00005 2.06817 A12 2.09819 0.00018 0.00000 -0.00394 -0.00383 2.09435 A13 1.78710 -0.00185 0.00000 -0.01803 -0.01790 1.76920 A14 1.64129 -0.00052 0.00000 0.01270 0.01236 1.65365 A15 2.03031 0.00049 0.00000 0.00477 0.00492 2.03523 A16 2.07919 0.00257 0.00000 0.00404 0.00380 2.08299 A17 2.01118 0.00052 0.00000 0.02035 0.01967 2.03085 A18 2.05483 0.00107 0.00000 0.00534 0.00459 2.05942 A19 1.78006 -0.00629 0.00000 -0.05971 -0.05883 1.72123 A20 1.87987 -0.00208 0.00000 -0.01255 -0.01289 1.86698 A21 1.88128 -0.00238 0.00000 0.00013 -0.00006 1.88122 A22 2.06676 0.00525 0.00000 0.04671 0.04595 2.11271 A23 2.00245 0.00142 0.00000 0.01898 0.01787 2.02032 A24 1.84293 0.00270 0.00000 -0.00098 -0.00144 1.84149 A25 1.86752 0.00039 0.00000 0.02463 0.02412 1.89164 A26 1.81006 -0.00655 0.00000 -0.08755 -0.08780 1.72226 A27 1.65743 0.00632 0.00000 0.04944 0.05007 1.70750 A28 2.11903 0.00538 0.00000 0.01571 0.01576 2.13479 A29 1.89244 -0.00880 0.00000 -0.00783 -0.00932 1.88312 A30 2.04503 0.00358 0.00000 0.00894 0.01018 2.05521 A31 1.95237 -0.00120 0.00000 -0.00911 -0.00924 1.94312 A32 1.82233 0.00452 0.00000 0.01822 0.01815 1.84048 A33 1.97311 -0.00212 0.00000 -0.00356 -0.00348 1.96964 A34 1.85886 -0.00056 0.00000 0.00237 0.00245 1.86131 A35 1.96330 0.00096 0.00000 -0.00804 -0.00824 1.95506 A36 1.88300 -0.00125 0.00000 0.00324 0.00321 1.88620 A37 1.98497 -0.00040 0.00000 -0.00274 -0.00315 1.98182 A38 1.94833 -0.00196 0.00000 -0.01099 -0.01097 1.93737 A39 1.81979 0.00346 0.00000 0.01725 0.01736 1.83715 A40 1.96088 0.00080 0.00000 -0.00543 -0.00540 1.95548 A41 1.88039 -0.00140 0.00000 0.00376 0.00378 1.88417 A42 1.85777 -0.00028 0.00000 0.00097 0.00099 1.85877 A43 1.75076 0.01712 0.00000 0.03381 0.03034 1.78110 A44 2.34208 -0.00241 0.00000 -0.00631 -0.00610 2.33598 A45 2.17421 -0.01099 0.00000 -0.01358 -0.01342 2.16079 A46 1.80376 0.00815 0.00000 0.04349 0.04109 1.84485 A47 2.21338 0.02552 0.00000 0.07548 0.07632 2.28971 A48 2.22910 -0.02761 0.00000 -0.10066 -0.10191 2.12719 A49 1.80048 0.00211 0.00000 0.03224 0.03085 1.83133 D1 -1.18607 -0.00039 0.00000 0.01506 0.01550 -1.17057 D2 -3.05857 0.00210 0.00000 0.02792 0.02818 -3.03039 D3 0.54624 -0.00021 0.00000 -0.00954 -0.00943 0.53681 D4 1.41870 0.00691 0.00000 0.08608 0.08631 1.50501 D5 -0.45379 0.00941 0.00000 0.09894 0.09898 -0.35481 D6 -3.13217 0.00709 0.00000 0.06148 0.06137 -3.07080 D7 0.01208 -0.00061 0.00000 0.01456 0.01464 0.02671 D8 2.60177 0.00725 0.00000 0.07047 0.07079 2.67256 D9 -2.60999 -0.00737 0.00000 -0.04929 -0.04958 -2.65958 D10 -0.02030 0.00049 0.00000 0.00661 0.00657 -0.01373 D11 -3.02368 0.00033 0.00000 -0.03332 -0.03235 -3.05603 D12 1.07181 -0.00133 0.00000 -0.04890 -0.04859 1.02322 D13 -0.90916 -0.00227 0.00000 -0.04169 -0.04067 -0.94983 D14 -0.90479 0.00118 0.00000 -0.02854 -0.02809 -0.93288 D15 -3.09248 -0.00047 0.00000 -0.04412 -0.04433 -3.13681 D16 1.20973 -0.00142 0.00000 -0.03691 -0.03641 1.17332 D17 1.14762 0.00038 0.00000 -0.03064 -0.02988 1.11774 D18 -1.04007 -0.00128 0.00000 -0.04621 -0.04612 -1.08619 D19 -3.02105 -0.00222 0.00000 -0.03901 -0.03819 -3.05924 D20 -0.52212 0.00125 0.00000 0.00614 0.00612 -0.51599 D21 -2.76317 0.00220 0.00000 0.02563 0.02557 -2.73760 D22 1.52125 0.00151 0.00000 0.02004 0.02000 1.54125 D23 1.19833 0.00205 0.00000 -0.00837 -0.00826 1.19006 D24 -1.04273 0.00300 0.00000 0.01112 0.01119 -1.03154 D25 -3.04149 0.00231 0.00000 0.00552 0.00562 -3.03587 D26 3.06516 -0.00130 0.00000 -0.03032 -0.03030 3.03487 D27 0.82411 -0.00035 0.00000 -0.01083 -0.01084 0.81327 D28 -1.17465 -0.00103 0.00000 -0.01642 -0.01642 -1.19107 D29 1.14321 0.00001 0.00000 0.00237 0.00199 1.14520 D30 -1.43289 -0.00790 0.00000 -0.05956 -0.05975 -1.49264 D31 3.02123 -0.00213 0.00000 -0.01724 -0.01739 3.00383 D32 0.44513 -0.01003 0.00000 -0.07917 -0.07913 0.36600 D33 -0.57105 0.00067 0.00000 -0.01324 -0.01333 -0.58438 D34 3.13604 -0.00723 0.00000 -0.07517 -0.07507 3.06097 D35 -0.93152 0.00217 0.00000 -0.03515 -0.03547 -0.96699 D36 3.09213 -0.00055 0.00000 -0.01557 -0.01619 3.07594 D37 1.00580 -0.00485 0.00000 -0.02047 -0.02023 0.98556 D38 -3.04233 0.00225 0.00000 -0.03165 -0.03187 -3.07421 D39 0.98132 -0.00047 0.00000 -0.01207 -0.01259 0.96873 D40 -1.10502 -0.00477 0.00000 -0.01697 -0.01663 -1.12165 D41 1.17992 0.00225 0.00000 -0.03671 -0.03687 1.14305 D42 -1.07961 -0.00047 0.00000 -0.01713 -0.01759 -1.09720 D43 3.11724 -0.00477 0.00000 -0.02203 -0.02163 3.09561 D44 2.77467 -0.00281 0.00000 -0.01673 -0.01666 2.75801 D45 -1.50520 -0.00150 0.00000 -0.00800 -0.00801 -1.51320 D46 0.53685 -0.00131 0.00000 0.00516 0.00521 0.54206 D47 1.04115 -0.00236 0.00000 -0.02654 -0.02647 1.01468 D48 3.04447 -0.00104 0.00000 -0.01781 -0.01782 3.02666 D49 -1.19666 -0.00086 0.00000 -0.00464 -0.00460 -1.20126 D50 -0.80823 -0.00008 0.00000 -0.01387 -0.01383 -0.82206 D51 1.19509 0.00123 0.00000 -0.00514 -0.00517 1.18992 D52 -3.04605 0.00141 0.00000 0.00803 0.00804 -3.03800 D53 -0.07156 -0.00020 0.00000 0.04376 0.04443 -0.02712 D54 1.99657 -0.00507 0.00000 -0.04295 -0.04320 1.95338 D55 -1.84090 -0.00411 0.00000 -0.01855 -0.01819 -1.85909 D56 -2.07658 0.00628 0.00000 0.10178 0.10330 -1.97328 D57 -0.00845 0.00140 0.00000 0.01508 0.01567 0.00722 D58 2.43725 0.00237 0.00000 0.03948 0.04068 2.47794 D59 1.93497 -0.00257 0.00000 0.03770 0.03788 1.97285 D60 -2.28008 -0.00745 0.00000 -0.04900 -0.04975 -2.32984 D61 0.16563 -0.00648 0.00000 -0.02460 -0.02474 0.14088 D62 2.30962 -0.00988 0.00000 -0.05520 -0.05565 2.25396 D63 -1.10477 0.00637 0.00000 -0.00849 -0.00674 -1.11151 D64 -2.00431 -0.01833 0.00000 -0.11811 -0.11831 -2.12263 D65 0.86449 -0.00209 0.00000 -0.07140 -0.06940 0.79509 D66 0.30406 -0.00771 0.00000 -0.04041 -0.04020 0.26386 D67 -3.11032 0.00854 0.00000 0.00630 0.00871 -3.10161 D68 -2.49376 0.01693 0.00000 0.04354 0.04312 -2.45064 D69 0.84167 -0.00448 0.00000 -0.03896 -0.03882 0.80284 D70 -0.57786 0.01793 0.00000 0.08742 0.08666 -0.49120 D71 2.75756 -0.00349 0.00000 0.00492 0.00472 2.76228 D72 1.90136 0.01996 0.00000 0.11411 0.11338 2.01474 D73 -1.04639 -0.00145 0.00000 0.03161 0.03144 -1.01495 D74 -0.00575 -0.00023 0.00000 -0.00316 -0.00312 -0.00887 D75 2.22887 -0.00261 0.00000 -0.02563 -0.02561 2.20326 D76 -2.01357 -0.00337 0.00000 -0.02518 -0.02512 -2.03869 D77 -2.23787 0.00241 0.00000 0.01942 0.01940 -2.21847 D78 -0.00325 0.00003 0.00000 -0.00305 -0.00309 -0.00634 D79 2.03749 -0.00073 0.00000 -0.00260 -0.00260 2.03489 D80 2.00022 0.00334 0.00000 0.01909 0.01913 2.01934 D81 -2.04835 0.00096 0.00000 -0.00338 -0.00336 -2.05171 D82 -0.00760 0.00020 0.00000 -0.00293 -0.00287 -0.01048 D83 0.75176 -0.01960 0.00000 -0.10337 -0.10306 0.64870 D84 -2.55836 -0.00014 0.00000 -0.03132 -0.03160 -2.58996 D85 -0.67162 0.02162 0.00000 0.08935 0.08899 -0.58263 D86 2.74613 -0.00630 0.00000 0.00396 0.01087 2.75700 Item Value Threshold Converged? Maximum Force 0.065546 0.000450 NO RMS Force 0.008351 0.000300 NO Maximum Displacement 0.203217 0.001800 NO RMS Displacement 0.041882 0.001200 NO Predicted change in Energy=-3.820168D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.801447 1.985369 -0.110891 2 6 0 -4.505985 1.733293 0.254242 3 6 0 -5.447374 4.316766 0.352678 4 6 0 -6.289168 3.309327 -0.044737 5 1 0 -6.279784 1.330607 -0.818793 6 1 0 -7.090870 3.557196 -0.717846 7 6 0 -3.596405 2.898161 -1.509100 8 1 0 -2.563144 2.668030 -1.337832 9 6 0 -4.057112 4.182115 -1.419186 10 1 0 -3.412952 5.007706 -1.182754 11 1 0 -5.791218 5.333436 0.275688 12 1 0 -4.093295 0.750229 0.110968 13 6 0 -4.370437 4.041801 1.377919 14 1 0 -3.571491 4.770298 1.315160 15 1 0 -4.847521 4.185094 2.344933 16 6 0 -3.834028 2.579180 1.315240 17 1 0 -2.755826 2.545524 1.213447 18 1 0 -4.070480 2.094419 2.260192 19 6 0 -5.078293 4.380722 -2.495257 20 6 0 -4.180969 2.352628 -2.764104 21 8 0 -4.648369 3.466988 -3.481810 22 8 0 -4.105580 1.253840 -3.267045 23 8 0 -5.966007 5.138555 -2.646940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369338 0.000000 3 C 2.403264 2.751406 0.000000 4 C 1.412485 2.398544 1.371674 0.000000 5 H 1.076404 2.111853 3.313970 2.124755 0.000000 6 H 2.121709 3.309563 2.103342 1.075751 2.371867 7 C 2.765934 2.300788 2.984082 3.092635 3.183437 8 H 3.529592 2.680124 3.727592 3.995824 3.983907 9 C 3.095164 2.999763 2.256206 2.762778 3.664948 10 H 3.998540 3.739179 2.640800 3.528766 4.676778 11 H 3.370326 3.822736 1.075999 2.108943 4.178424 12 H 2.119570 1.075758 3.822582 3.375661 2.445819 13 C 2.914320 2.571038 1.512123 2.498399 3.977653 14 H 3.842155 3.349959 2.156618 3.371873 4.870327 15 H 3.432177 3.240211 2.084763 2.925036 4.495402 16 C 2.501439 1.514189 2.559026 2.900063 3.477751 17 H 3.368004 2.154728 3.335064 3.827653 4.245504 18 H 2.937715 2.084206 3.236243 3.422174 3.865822 19 C 3.456280 3.859554 2.872464 2.935839 3.682026 20 C 3.130554 3.098326 3.895632 3.571377 3.038715 21 O 3.858482 4.121172 4.007971 3.811896 3.783821 22 O 3.656831 3.576264 4.927913 4.401858 3.275209 23 O 4.049840 4.705776 3.153098 3.197181 4.235687 6 7 8 9 10 6 H 0.000000 7 C 3.643034 0.000000 8 H 4.655675 1.072344 0.000000 9 C 3.175861 1.367068 2.128618 0.000000 10 H 3.980854 2.142507 2.494055 1.073518 0.000000 11 H 2.414794 3.732725 4.486457 2.684262 2.808790 12 H 4.189446 2.735896 2.849270 3.757728 4.501410 13 C 3.468116 3.200299 3.539613 2.818094 2.899447 14 H 4.241552 3.388505 3.531949 2.838738 2.514174 15 H 3.848049 4.251477 4.591582 3.846212 3.896056 16 C 3.961941 2.852211 2.943099 3.177460 3.509276 17 H 4.852420 2.871095 2.561476 3.361924 3.497990 18 H 4.486778 3.883080 3.942952 4.230422 4.557791 19 C 2.808532 2.316568 3.255598 1.496725 2.211139 20 C 3.755753 1.488072 2.179699 2.274020 3.184330 21 O 3.689641 2.306898 3.095664 2.261727 3.030796 22 O 4.551464 2.460371 2.846209 3.462908 4.349197 23 O 2.736314 3.453847 4.404172 2.462933 2.946023 11 12 13 14 15 11 H 0.000000 12 H 4.890384 0.000000 13 C 2.214013 3.537855 0.000000 14 H 2.514918 4.228866 1.083033 0.000000 15 H 2.547749 4.166264 1.087777 1.741019 0.000000 16 C 3.535136 2.205119 1.559142 2.206791 2.160184 17 H 4.226754 2.495469 2.207456 2.371766 2.888536 18 H 4.170182 2.535060 2.158860 2.881389 2.232016 19 C 3.015636 4.576364 3.951888 4.116005 4.849635 20 C 4.551753 3.292630 4.477227 4.780898 5.468499 21 O 4.348393 4.538385 4.901491 5.086178 5.874203 22 O 5.659986 3.415370 5.423889 5.800633 6.374718 23 O 2.934328 5.510945 4.466341 4.644088 5.203738 16 17 18 19 20 16 C 0.000000 17 H 1.083519 0.000000 18 H 1.088042 1.739967 0.000000 19 C 4.394728 4.745133 5.371886 0.000000 20 C 4.100335 4.229558 5.032140 2.233972 0.000000 21 O 4.946013 5.145508 5.931988 1.411748 1.405476 22 O 4.777825 4.854390 5.590900 3.364405 1.210772 23 O 5.176351 5.650810 6.077806 1.177011 3.310812 21 22 23 21 O 0.000000 22 O 2.288836 0.000000 23 O 2.286332 4.351635 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984149 -0.649744 1.481032 2 6 0 1.358364 -1.418958 0.411753 3 6 0 1.420149 1.321778 0.177698 4 6 0 1.031494 0.757241 1.365862 5 1 0 0.282297 -1.051578 2.191369 6 1 0 0.351655 1.310655 1.989395 7 6 0 -0.415203 -0.768882 -0.901825 8 1 0 -0.236317 -1.410371 -1.742309 9 6 0 -0.343475 0.590763 -1.024680 10 1 0 -0.114425 1.071449 -1.956838 11 1 0 1.328867 2.387591 0.061573 12 1 0 1.229298 -2.486205 0.451522 13 6 0 2.453694 0.632581 -0.684456 14 1 0 2.385507 0.956062 -1.715800 15 1 0 3.416634 0.976257 -0.313118 16 6 0 2.411782 -0.920618 -0.555065 17 1 0 2.315382 -1.406463 -1.518742 18 1 0 3.361624 -1.248161 -0.137511 19 6 0 -1.426635 1.186557 -0.180890 20 6 0 -1.665964 -1.034191 -0.140533 21 8 0 -2.399694 0.163733 -0.185025 22 8 0 -2.154771 -2.069152 0.254300 23 8 0 -1.591868 2.245620 0.305359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2834711 0.8079911 0.6287385 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.8954652067 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.005415 0.005814 0.005283 Ang= 1.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.562355856 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003025845 0.014452401 -0.014618201 2 6 -0.000553974 0.001471103 -0.002157099 3 6 0.000858877 -0.001196412 -0.000410917 4 6 0.012912026 -0.007455752 -0.019665519 5 1 -0.004100186 -0.006147301 0.011071893 6 1 -0.007409246 0.000737240 0.011822670 7 6 0.003485962 0.007987247 -0.002688387 8 1 -0.005372007 -0.009486246 0.009867971 9 6 -0.006269602 0.008215391 0.016006683 10 1 -0.009968338 0.001281634 0.011492331 11 1 0.004188558 -0.000649608 -0.004365155 12 1 0.001484802 0.003187119 -0.005541326 13 6 -0.004589241 0.001169579 0.007105992 14 1 -0.000638293 -0.001708373 -0.001781627 15 1 0.003270999 0.000170375 0.000550959 16 6 -0.001137323 -0.004406842 0.006051747 17 1 -0.001759707 0.000977343 -0.001781505 18 1 0.002480671 0.001410517 0.000148818 19 6 0.041306106 0.005375094 -0.010719568 20 6 0.033608706 -0.041232851 -0.033713987 21 8 -0.040237902 -0.018042298 0.006861752 22 8 -0.008595998 0.032012047 0.018602215 23 8 -0.015990735 0.011878594 -0.002139741 ------------------------------------------------------------------- Cartesian Forces: Max 0.041306106 RMS 0.013305499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037313649 RMS 0.005336921 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 --- -0.14194 -0.00969 -0.00233 0.00077 0.01018 Eigenvalues --- 0.01312 0.01705 0.01971 0.02002 0.02288 Eigenvalues --- 0.02546 0.02667 0.03100 0.03431 0.03510 Eigenvalues --- 0.03722 0.03838 0.04223 0.04609 0.04748 Eigenvalues --- 0.05325 0.05395 0.05764 0.06033 0.07083 Eigenvalues --- 0.08264 0.08456 0.08845 0.09337 0.09813 Eigenvalues --- 0.10099 0.10715 0.11040 0.11244 0.11744 Eigenvalues --- 0.12774 0.13599 0.16437 0.18458 0.18739 Eigenvalues --- 0.21897 0.24032 0.27206 0.28771 0.28911 Eigenvalues --- 0.29380 0.29642 0.29759 0.29983 0.30107 Eigenvalues --- 0.30188 0.30420 0.30596 0.31043 0.31966 Eigenvalues --- 0.32823 0.37008 0.41985 0.45773 0.50247 Eigenvalues --- 0.56819 0.63624 0.80633 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 0.55804 0.54904 0.23583 -0.17454 -0.17300 R23 D72 R13 D64 D60 1 0.15257 0.12504 -0.10907 -0.10791 -0.10592 RFO step: Lambda0=1.767327361D-04 Lambda=-4.67870222D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.05686227 RMS(Int)= 0.00264825 Iteration 2 RMS(Cart)= 0.00284101 RMS(Int)= 0.00072926 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00072924 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58767 -0.00029 0.00000 0.01160 0.01112 2.59879 R2 2.66921 -0.00634 0.00000 -0.02712 -0.02791 2.64130 R3 2.03411 -0.00172 0.00000 -0.00474 -0.00474 2.02937 R4 4.34786 -0.00860 0.00000 -0.21050 -0.21041 4.13745 R5 2.03289 -0.00160 0.00000 -0.00108 -0.00108 2.03181 R6 2.86140 0.00206 0.00000 0.01015 0.01044 2.87185 R7 2.59209 0.00143 0.00000 -0.00011 -0.00039 2.59170 R8 4.26361 -0.00882 0.00000 0.08671 0.08673 4.35034 R9 2.03334 -0.00164 0.00000 -0.00538 -0.00538 2.02796 R10 2.85750 0.00188 0.00000 0.00165 0.00182 2.85932 R11 2.03288 -0.00171 0.00000 -0.00082 -0.00082 2.03205 R12 2.02644 -0.00156 0.00000 -0.00137 -0.00137 2.02507 R13 2.58338 0.00920 0.00000 0.00728 0.00739 2.59077 R14 2.81205 0.01045 0.00000 0.01683 0.01671 2.82875 R15 2.02866 -0.00246 0.00000 -0.00510 -0.00510 2.02355 R16 2.82840 0.00431 0.00000 0.00230 0.00247 2.83087 R17 2.04664 -0.00152 0.00000 -0.00209 -0.00209 2.04454 R18 2.05560 -0.00092 0.00000 -0.00123 -0.00123 2.05437 R19 2.94635 -0.00063 0.00000 0.00147 0.00208 2.94843 R20 2.04755 -0.00161 0.00000 -0.00105 -0.00105 2.04650 R21 2.05610 -0.00104 0.00000 -0.00387 -0.00387 2.05223 R22 2.66782 0.00354 0.00000 -0.01736 -0.01752 2.65029 R23 2.22423 0.01998 0.00000 0.06110 0.06110 2.28533 R24 2.65596 0.00332 0.00000 -0.02227 -0.02210 2.63386 R25 2.28803 -0.03731 0.00000 -0.06240 -0.06240 2.22563 A1 2.07913 -0.00002 0.00000 -0.00099 -0.00089 2.07825 A2 2.07578 0.00042 0.00000 -0.00350 -0.00407 2.07171 A3 2.03479 0.00175 0.00000 0.02350 0.02297 2.05776 A4 1.64731 0.00152 0.00000 0.01950 0.01995 1.66727 A5 2.08937 0.00043 0.00000 -0.00381 -0.00420 2.08517 A6 2.09883 0.00016 0.00000 -0.00416 -0.00444 2.09439 A7 1.78128 -0.00226 0.00000 -0.02111 -0.02092 1.76036 A8 1.64963 0.00021 0.00000 0.02330 0.02266 1.67229 A9 2.01926 -0.00039 0.00000 -0.00110 -0.00071 2.01855 A10 1.67779 0.00025 0.00000 -0.00805 -0.00762 1.67017 A11 2.06817 0.00045 0.00000 0.00560 0.00483 2.07300 A12 2.09435 0.00006 0.00000 0.00889 0.00876 2.10312 A13 1.76920 -0.00129 0.00000 -0.00977 -0.00957 1.75964 A14 1.65365 0.00013 0.00000 -0.02198 -0.02245 1.63120 A15 2.03523 -0.00012 0.00000 0.00287 0.00285 2.03809 A16 2.08299 0.00115 0.00000 0.00045 0.00056 2.08355 A17 2.03085 0.00076 0.00000 0.02268 0.02183 2.05268 A18 2.05942 0.00085 0.00000 0.00358 0.00267 2.06209 A19 1.72123 -0.00356 0.00000 -0.05453 -0.05600 1.66523 A20 1.86698 -0.00197 0.00000 0.05068 0.05047 1.91745 A21 1.88122 -0.00368 0.00000 -0.05480 -0.05488 1.82634 A22 2.11271 0.00264 0.00000 0.03472 0.03532 2.14803 A23 2.02032 0.00022 0.00000 0.00005 -0.00291 2.01742 A24 1.84149 0.00436 0.00000 0.01173 0.01238 1.85387 A25 1.89164 0.00024 0.00000 -0.04992 -0.05013 1.84151 A26 1.72226 -0.00397 0.00000 -0.00057 0.00026 1.72252 A27 1.70750 0.00331 0.00000 -0.02653 -0.02707 1.68043 A28 2.13479 0.00319 0.00000 0.03185 0.03087 2.16566 A29 1.88312 -0.00472 0.00000 -0.00334 -0.00504 1.87808 A30 2.05521 0.00214 0.00000 0.02124 0.02088 2.07609 A31 1.94312 -0.00065 0.00000 -0.00864 -0.00858 1.93455 A32 1.84048 0.00301 0.00000 0.01306 0.01307 1.85354 A33 1.96964 -0.00155 0.00000 -0.00457 -0.00480 1.96484 A34 1.86131 -0.00037 0.00000 0.00161 0.00163 1.86294 A35 1.95506 0.00040 0.00000 -0.00332 -0.00337 1.95170 A36 1.88620 -0.00061 0.00000 0.00378 0.00385 1.89005 A37 1.98182 -0.00003 0.00000 -0.00670 -0.00683 1.97499 A38 1.93737 -0.00113 0.00000 -0.00867 -0.00882 1.92855 A39 1.83715 0.00207 0.00000 0.01734 0.01742 1.85458 A40 1.95548 0.00007 0.00000 -0.00640 -0.00647 1.94901 A41 1.88417 -0.00076 0.00000 0.00431 0.00430 1.88847 A42 1.85877 -0.00008 0.00000 0.00289 0.00294 1.86170 A43 1.78110 0.00961 0.00000 0.02348 0.02170 1.80279 A44 2.33598 -0.00364 0.00000 -0.03373 -0.03333 2.30265 A45 2.16079 -0.00452 0.00000 0.01468 0.01514 2.17593 A46 1.84485 0.00028 0.00000 0.00150 -0.00112 1.84374 A47 2.28971 0.00248 0.00000 0.05501 0.05425 2.34396 A48 2.12719 0.00011 0.00000 -0.03655 -0.03806 2.08913 A49 1.83133 0.00359 0.00000 0.03790 0.03733 1.86866 D1 -1.17057 -0.00037 0.00000 -0.00583 -0.00514 -1.17571 D2 -3.03039 0.00125 0.00000 0.00794 0.00827 -3.02212 D3 0.53681 0.00082 0.00000 0.03243 0.03257 0.56938 D4 1.50501 0.00511 0.00000 0.04484 0.04515 1.55016 D5 -0.35481 0.00673 0.00000 0.05862 0.05856 -0.29625 D6 -3.07080 0.00629 0.00000 0.08310 0.08286 -2.98794 D7 0.02671 -0.00065 0.00000 -0.03061 -0.03057 -0.00385 D8 2.67256 0.00538 0.00000 0.02645 0.02673 2.69929 D9 -2.65958 -0.00566 0.00000 -0.07323 -0.07345 -2.73302 D10 -0.01373 0.00036 0.00000 -0.01617 -0.01615 -0.02988 D11 -3.05603 0.00015 0.00000 0.06530 0.06467 -2.99136 D12 1.02322 -0.00026 0.00000 0.03211 0.03284 1.05606 D13 -0.94983 -0.00261 0.00000 0.02003 0.02214 -0.92769 D14 -0.93288 0.00054 0.00000 0.06245 0.06136 -0.87152 D15 -3.13681 0.00013 0.00000 0.02926 0.02953 -3.10728 D16 1.17332 -0.00221 0.00000 0.01718 0.01883 1.19215 D17 1.11774 -0.00025 0.00000 0.06364 0.06253 1.18027 D18 -1.08619 -0.00066 0.00000 0.03045 0.03069 -1.05549 D19 -3.05924 -0.00301 0.00000 0.01837 0.02000 -3.03925 D20 -0.51599 -0.00026 0.00000 -0.01795 -0.01793 -0.53392 D21 -2.73760 0.00062 0.00000 0.00350 0.00346 -2.73414 D22 1.54125 0.00011 0.00000 -0.00526 -0.00528 1.53598 D23 1.19006 0.00167 0.00000 0.01815 0.01824 1.20831 D24 -1.03154 0.00254 0.00000 0.03959 0.03963 -0.99191 D25 -3.03587 0.00204 0.00000 0.03083 0.03090 -3.00498 D26 3.03487 -0.00086 0.00000 0.00619 0.00626 3.04112 D27 0.81327 0.00001 0.00000 0.02764 0.02764 0.84091 D28 -1.19107 -0.00049 0.00000 0.01888 0.01891 -1.17216 D29 1.14520 0.00014 0.00000 -0.01542 -0.01601 1.12919 D30 -1.49264 -0.00596 0.00000 -0.07872 -0.07898 -1.57161 D31 3.00383 -0.00109 0.00000 -0.03014 -0.03048 2.97336 D32 0.36600 -0.00719 0.00000 -0.09344 -0.09344 0.27256 D33 -0.58438 -0.00018 0.00000 0.01339 0.01327 -0.57111 D34 3.06097 -0.00628 0.00000 -0.04991 -0.04969 3.01128 D35 -0.96699 0.00123 0.00000 0.03633 0.03524 -0.93176 D36 3.07594 -0.00038 0.00000 0.02289 0.02215 3.09809 D37 0.98556 -0.00248 0.00000 0.00767 0.00715 0.99272 D38 -3.07421 0.00100 0.00000 0.03524 0.03466 -3.03955 D39 0.96873 -0.00061 0.00000 0.02180 0.02157 0.99030 D40 -1.12165 -0.00271 0.00000 0.00658 0.00658 -1.11507 D41 1.14305 0.00136 0.00000 0.04024 0.03935 1.18240 D42 -1.09720 -0.00026 0.00000 0.02680 0.02626 -1.07094 D43 3.09561 -0.00236 0.00000 0.01158 0.01127 3.10687 D44 2.75801 -0.00136 0.00000 -0.01785 -0.01781 2.74020 D45 -1.51320 -0.00043 0.00000 -0.01284 -0.01281 -1.52602 D46 0.54206 -0.00012 0.00000 -0.00259 -0.00259 0.53948 D47 1.01468 -0.00175 0.00000 0.00311 0.00316 1.01785 D48 3.02666 -0.00081 0.00000 0.00813 0.00816 3.03482 D49 -1.20126 -0.00050 0.00000 0.01838 0.01839 -1.18288 D50 -0.82206 -0.00032 0.00000 0.02553 0.02555 -0.79651 D51 1.18992 0.00062 0.00000 0.03054 0.03054 1.22046 D52 -3.03800 0.00092 0.00000 0.04079 0.04077 -2.99723 D53 -0.02712 0.00000 0.00000 -0.03973 -0.03966 -0.06679 D54 1.95338 -0.00310 0.00000 -0.06183 -0.06263 1.89075 D55 -1.85909 -0.00183 0.00000 0.01294 0.01279 -1.84629 D56 -1.97328 0.00463 0.00000 -0.02754 -0.02709 -2.00038 D57 0.00722 0.00153 0.00000 -0.04964 -0.05006 -0.04284 D58 2.47794 0.00280 0.00000 0.02514 0.02537 2.50330 D59 1.97285 -0.00304 0.00000 -0.07403 -0.07366 1.89919 D60 -2.32984 -0.00615 0.00000 -0.09613 -0.09662 -2.42646 D61 0.14088 -0.00488 0.00000 -0.02136 -0.02120 0.11969 D62 2.25396 -0.00825 0.00000 -0.00037 -0.00079 2.25317 D63 -1.11151 0.00644 0.00000 0.09551 0.09649 -1.01502 D64 -2.12263 -0.01478 0.00000 -0.10106 -0.10126 -2.22388 D65 0.79509 -0.00009 0.00000 -0.00518 -0.00398 0.79111 D66 0.26386 -0.00643 0.00000 -0.03930 -0.03898 0.22488 D67 -3.10161 0.00826 0.00000 0.05658 0.05830 -3.04332 D68 -2.45064 0.01295 0.00000 0.13861 0.13795 -2.31269 D69 0.80284 -0.00218 0.00000 0.08989 0.09009 0.89293 D70 -0.49120 0.01323 0.00000 0.07262 0.07207 -0.41914 D71 2.76228 -0.00190 0.00000 0.02390 0.02420 2.78649 D72 2.01474 0.01507 0.00000 0.14875 0.14808 2.16282 D73 -1.01495 -0.00006 0.00000 0.10003 0.10021 -0.91474 D74 -0.00887 -0.00024 0.00000 0.00604 0.00613 -0.00274 D75 2.20326 -0.00175 0.00000 -0.01683 -0.01674 2.18651 D76 -2.03869 -0.00228 0.00000 -0.01428 -0.01421 -2.05290 D77 -2.21847 0.00158 0.00000 0.02424 0.02428 -2.19419 D78 -0.00634 0.00007 0.00000 0.00138 0.00141 -0.00493 D79 2.03489 -0.00046 0.00000 0.00393 0.00395 2.03884 D80 2.01934 0.00219 0.00000 0.02182 0.02184 2.04119 D81 -2.05171 0.00068 0.00000 -0.00104 -0.00103 -2.05274 D82 -0.01048 0.00015 0.00000 0.00151 0.00151 -0.00897 D83 0.64870 -0.01479 0.00000 -0.08382 -0.08414 0.56457 D84 -2.58996 -0.00172 0.00000 -0.04571 -0.04498 -2.63494 D85 -0.58263 0.01597 0.00000 0.08101 0.08069 -0.50193 D86 2.75700 0.00260 0.00000 -0.01771 -0.01312 2.74388 Item Value Threshold Converged? Maximum Force 0.037314 0.000450 NO RMS Force 0.005337 0.000300 NO Maximum Displacement 0.318454 0.001800 NO RMS Displacement 0.057848 0.001200 NO Predicted change in Energy=-2.082349D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.767932 1.989153 -0.167526 2 6 0 -4.458743 1.767361 0.190334 3 6 0 -5.476775 4.304945 0.349831 4 6 0 -6.283711 3.285737 -0.087194 5 1 0 -6.242072 1.300578 -0.841553 6 1 0 -7.111967 3.533116 -0.726804 7 6 0 -3.591278 2.895320 -1.473661 8 1 0 -2.580974 2.591268 -1.286029 9 6 0 -4.002475 4.201873 -1.415242 10 1 0 -3.366748 5.019448 -1.143076 11 1 0 -5.827022 5.315437 0.261019 12 1 0 -4.022695 0.798188 0.027263 13 6 0 -4.401664 4.044458 1.382169 14 1 0 -3.624509 4.795115 1.326412 15 1 0 -4.878615 4.159034 2.352341 16 6 0 -3.820154 2.599571 1.289956 17 1 0 -2.742652 2.608311 1.181695 18 1 0 -4.035316 2.087131 2.222960 19 6 0 -5.022878 4.404388 -2.493143 20 6 0 -4.225369 2.311768 -2.697647 21 8 0 -4.716723 3.397590 -3.420269 22 8 0 -4.274099 1.230983 -3.163081 23 8 0 -5.883388 5.240513 -2.644581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375220 0.000000 3 C 2.390674 2.738825 0.000000 4 C 1.397717 2.390187 1.371466 0.000000 5 H 1.073897 2.112567 3.321339 2.124064 0.000000 6 H 2.122038 3.316418 2.104451 1.075317 2.398773 7 C 2.695358 2.189446 2.977795 3.053509 3.157447 8 H 3.430786 2.526755 3.741443 3.953449 3.907311 9 C 3.093504 2.951764 2.302101 2.794111 3.709775 10 H 3.987489 3.680558 2.681697 3.553774 4.710456 11 H 3.354297 3.803423 1.073152 2.109383 4.184140 12 H 2.121837 1.075187 3.809953 3.363509 2.435748 13 C 2.914193 2.570778 1.513089 2.505351 3.982576 14 H 3.833998 3.339748 2.150551 3.368658 4.874781 15 H 3.442237 3.251256 2.095026 2.947587 4.497860 16 C 2.508127 1.519716 2.556663 2.904561 3.477987 17 H 3.369877 2.152896 3.323551 3.822052 4.248486 18 H 2.953977 2.100740 3.241159 3.439294 3.857418 19 C 3.434670 3.804367 2.880696 2.937630 3.721266 20 C 2.980787 2.948098 3.850441 3.464081 2.921417 21 O 3.697171 3.969970 3.951535 3.684746 3.657038 22 O 3.432157 3.401057 4.820396 4.209707 3.044216 23 O 4.089068 4.704163 3.163404 3.243707 4.347718 6 7 8 9 10 6 H 0.000000 7 C 3.655110 0.000000 8 H 4.661514 1.071619 0.000000 9 C 3.254247 1.370976 2.152072 0.000000 10 H 4.050818 2.161393 2.556157 1.070818 0.000000 11 H 2.409055 3.723524 4.511240 2.716404 2.848164 12 H 4.194287 2.614739 2.649233 3.696797 4.429334 13 C 3.472028 3.183239 3.542027 2.830131 2.898020 14 H 4.239187 3.383893 3.573620 2.830453 2.493018 15 H 3.854967 4.229953 4.579824 3.868351 3.904356 16 C 3.971758 2.788805 2.858555 3.149399 3.461362 17 H 4.856803 2.802401 2.473073 3.297070 3.406998 18 H 4.500862 3.809901 3.831745 4.208293 4.513941 19 C 2.871125 2.316486 3.272220 1.498033 2.223453 20 C 3.702480 1.496912 2.185137 2.294938 3.238125 21 O 3.606981 2.303950 3.125150 2.275336 3.104587 22 O 4.391896 2.467874 2.870604 3.457587 4.388185 23 O 2.846485 3.482061 4.446358 2.475456 2.938854 11 12 13 14 15 11 H 0.000000 12 H 4.869885 0.000000 13 C 2.214500 3.538030 0.000000 14 H 2.501372 4.221583 1.081927 0.000000 15 H 2.571064 4.175389 1.087126 1.740664 0.000000 16 C 3.530178 2.209162 1.560242 2.204545 2.163544 17 H 4.205890 2.499554 2.203413 2.362355 2.887471 18 H 4.181074 2.546099 2.161543 2.881967 2.240686 19 C 3.010327 4.511928 3.941255 4.086209 4.853836 20 C 4.510103 3.123642 4.436011 4.766665 5.416780 21 O 4.296834 4.373104 4.856038 5.067247 5.824863 22 O 5.551468 3.229366 5.347074 5.768929 6.273659 23 O 2.907113 5.507738 4.454298 4.590175 5.210412 16 17 18 19 20 16 C 0.000000 17 H 1.082962 0.000000 18 H 1.085995 1.739782 0.000000 19 C 4.360705 4.682921 5.346642 0.000000 20 C 4.018459 4.163614 4.929397 2.248755 0.000000 21 O 4.860750 5.069318 5.833322 1.402475 1.393779 22 O 4.680666 4.808267 5.458886 3.328661 1.177752 23 O 5.168374 5.606522 6.087047 1.209345 3.365916 21 22 23 21 O 0.000000 22 O 2.226263 0.000000 23 O 2.314987 4.351434 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896998 -0.723654 1.430934 2 6 0 1.296204 -1.413255 0.310079 3 6 0 1.387484 1.324025 0.298786 4 6 0 0.942604 0.673284 1.421078 5 1 0 0.219940 -1.199528 2.115325 6 1 0 0.275437 1.198357 2.080996 7 6 0 -0.358683 -0.737195 -0.954026 8 1 0 -0.137083 -1.394638 -1.770746 9 6 0 -0.332080 0.629029 -1.064939 10 1 0 -0.053907 1.153428 -1.956161 11 1 0 1.273198 2.389453 0.239989 12 1 0 1.160619 -2.479047 0.268484 13 6 0 2.454563 0.703652 -0.576381 14 1 0 2.410129 1.104601 -1.580288 15 1 0 3.408567 1.013699 -0.157344 16 6 0 2.401248 -0.855672 -0.571691 17 1 0 2.324334 -1.256189 -1.574925 18 1 0 3.335236 -1.225786 -0.159300 19 6 0 -1.442224 1.173971 -0.219527 20 6 0 -1.591659 -1.069328 -0.172870 21 8 0 -2.344669 0.103148 -0.142936 22 8 0 -2.041889 -2.063421 0.270042 23 8 0 -1.631342 2.268588 0.258559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2794578 0.8356778 0.6446706 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.6702665398 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.57D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.014915 0.007954 -0.007085 Ang= -2.10 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.576269084 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001715142 0.006448797 -0.009439865 2 6 0.002915726 0.004620364 -0.002400196 3 6 0.006093683 -0.000425012 -0.003096294 4 6 0.006426765 -0.001423596 -0.014758192 5 1 -0.003731214 -0.004643166 0.007603560 6 1 -0.005455402 -0.000599729 0.009409419 7 6 0.007246915 -0.004083630 -0.004122916 8 1 -0.003727160 -0.004250435 0.008090555 9 6 -0.011732858 0.005560574 0.011372135 10 1 -0.008148046 0.000648696 0.009557952 11 1 0.002713370 0.000702575 -0.003470918 12 1 0.000534924 0.001821877 -0.003514610 13 6 -0.003936664 -0.000172814 0.004513974 14 1 -0.000197071 -0.001176420 -0.000918989 15 1 0.001898928 0.000125646 0.000279046 16 6 -0.001120141 -0.003311271 0.002989515 17 1 -0.000984415 0.000819757 -0.000873093 18 1 0.001227403 0.000347819 0.000120481 19 6 0.002236922 0.035571705 -0.009347788 20 6 0.018134445 0.013504006 -0.009160100 21 8 -0.040306172 0.004431341 0.005901016 22 8 0.002315412 -0.027863034 0.001340111 23 8 0.025879507 -0.026654050 -0.000074803 ------------------------------------------------------------------- Cartesian Forces: Max 0.040306172 RMS 0.010234532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036833453 RMS 0.005149399 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 --- -0.14154 -0.02035 -0.00158 0.00090 0.00872 Eigenvalues --- 0.01479 0.01699 0.01959 0.01991 0.02330 Eigenvalues --- 0.02548 0.02640 0.03178 0.03430 0.03548 Eigenvalues --- 0.03696 0.04090 0.04243 0.04562 0.04791 Eigenvalues --- 0.05299 0.05468 0.05768 0.06103 0.07033 Eigenvalues --- 0.08180 0.08552 0.08838 0.09323 0.09807 Eigenvalues --- 0.09995 0.10495 0.10964 0.11127 0.11802 Eigenvalues --- 0.12909 0.13577 0.16426 0.18509 0.18663 Eigenvalues --- 0.21831 0.24216 0.27164 0.28769 0.29012 Eigenvalues --- 0.29380 0.29642 0.29773 0.29983 0.30107 Eigenvalues --- 0.30214 0.30410 0.30619 0.31050 0.32040 Eigenvalues --- 0.32802 0.36991 0.41993 0.47515 0.50659 Eigenvalues --- 0.59646 0.63488 0.82015 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 0.59021 0.53348 0.23902 -0.17529 -0.17347 R23 R13 D72 D58 D64 1 0.14773 -0.10734 0.10674 0.10346 -0.09765 RFO step: Lambda0=7.638994545D-04 Lambda=-4.32219581D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.05328434 RMS(Int)= 0.00271677 Iteration 2 RMS(Cart)= 0.00276225 RMS(Int)= 0.00101386 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00101384 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59879 0.00167 0.00000 0.00231 0.00200 2.60079 R2 2.64130 -0.00121 0.00000 0.00588 0.00548 2.64678 R3 2.02937 -0.00015 0.00000 -0.00261 -0.00261 2.02676 R4 4.13745 -0.00729 0.00000 -0.11695 -0.11725 4.02020 R5 2.03181 -0.00089 0.00000 -0.00087 -0.00087 2.03094 R6 2.87185 -0.00002 0.00000 0.00392 0.00416 2.87601 R7 2.59170 0.00247 0.00000 0.00072 0.00064 2.59233 R8 4.35034 -0.01019 0.00000 0.05335 0.05355 4.40389 R9 2.02796 0.00006 0.00000 -0.00034 -0.00034 2.02762 R10 2.85932 0.00077 0.00000 -0.00073 -0.00052 2.85881 R11 2.03205 -0.00153 0.00000 -0.00151 -0.00151 2.03055 R12 2.02507 -0.00089 0.00000 -0.00482 -0.00482 2.02024 R13 2.59077 0.00845 0.00000 0.00206 0.00172 2.59249 R14 2.82875 0.00497 0.00000 0.03186 0.03258 2.86133 R15 2.02355 -0.00191 0.00000 -0.00496 -0.00496 2.01859 R16 2.83087 -0.00034 0.00000 -0.04157 -0.04252 2.78835 R17 2.04454 -0.00091 0.00000 -0.00191 -0.00191 2.04264 R18 2.05437 -0.00057 0.00000 -0.00180 -0.00180 2.05257 R19 2.94843 -0.00076 0.00000 -0.00203 -0.00144 2.94699 R20 2.04650 -0.00089 0.00000 -0.00100 -0.00100 2.04551 R21 2.05223 -0.00030 0.00000 -0.00200 -0.00200 2.05024 R22 2.65029 -0.00170 0.00000 -0.03397 -0.03360 2.61670 R23 2.28533 -0.03683 0.00000 -0.03917 -0.03917 2.24616 R24 2.63386 0.01469 0.00000 0.02651 0.02649 2.66035 R25 2.22563 0.02494 0.00000 0.06723 0.06723 2.29286 A1 2.07825 -0.00059 0.00000 -0.00731 -0.00724 2.07101 A2 2.07171 0.00110 0.00000 0.00777 0.00720 2.07891 A3 2.05776 0.00081 0.00000 0.01819 0.01754 2.07530 A4 1.66727 0.00171 0.00000 0.01925 0.01942 1.68669 A5 2.08517 0.00011 0.00000 -0.00399 -0.00424 2.08094 A6 2.09439 -0.00008 0.00000 -0.00053 -0.00073 2.09366 A7 1.76036 -0.00127 0.00000 -0.01977 -0.01941 1.74095 A8 1.67229 -0.00011 0.00000 0.01628 0.01560 1.68789 A9 2.01855 -0.00020 0.00000 -0.00247 -0.00214 2.01641 A10 1.67017 0.00101 0.00000 0.00364 0.00409 1.67426 A11 2.07300 0.00020 0.00000 0.00410 0.00352 2.07652 A12 2.10312 -0.00037 0.00000 0.00781 0.00771 2.11083 A13 1.75964 -0.00099 0.00000 -0.01995 -0.01987 1.73976 A14 1.63120 -0.00017 0.00000 -0.02336 -0.02376 1.60743 A15 2.03809 0.00021 0.00000 0.00357 0.00334 2.04143 A16 2.08355 0.00007 0.00000 -0.00327 -0.00320 2.08035 A17 2.05268 0.00038 0.00000 0.01733 0.01630 2.06899 A18 2.06209 0.00134 0.00000 0.01179 0.01076 2.07285 A19 1.66523 -0.00177 0.00000 -0.05232 -0.05240 1.61282 A20 1.91745 -0.00213 0.00000 0.01882 0.01908 1.93653 A21 1.82634 -0.00304 0.00000 -0.05930 -0.05890 1.76744 A22 2.14803 0.00098 0.00000 0.02413 0.02328 2.17131 A23 2.01742 0.00088 0.00000 0.00740 0.00407 2.02149 A24 1.85387 0.00314 0.00000 0.03446 0.03398 1.88785 A25 1.84151 0.00123 0.00000 -0.02122 -0.02242 1.81909 A26 1.72252 -0.00346 0.00000 -0.02681 -0.02605 1.69647 A27 1.68043 0.00225 0.00000 -0.02335 -0.02291 1.65752 A28 2.16566 0.00140 0.00000 0.03300 0.03283 2.19848 A29 1.87808 -0.00206 0.00000 -0.00817 -0.00985 1.86823 A30 2.07609 0.00091 0.00000 0.01703 0.01639 2.09247 A31 1.93455 -0.00031 0.00000 -0.00817 -0.00824 1.92631 A32 1.85354 0.00154 0.00000 0.01340 0.01345 1.86699 A33 1.96484 -0.00039 0.00000 -0.00393 -0.00409 1.96075 A34 1.86294 -0.00013 0.00000 0.00115 0.00119 1.86413 A35 1.95170 -0.00042 0.00000 -0.00711 -0.00714 1.94456 A36 1.89005 -0.00016 0.00000 0.00655 0.00653 1.89658 A37 1.97499 0.00044 0.00000 -0.00202 -0.00213 1.97285 A38 1.92855 -0.00053 0.00000 -0.00514 -0.00516 1.92338 A39 1.85458 0.00069 0.00000 0.00944 0.00942 1.86399 A40 1.94901 -0.00051 0.00000 -0.00971 -0.00978 1.93923 A41 1.88847 -0.00010 0.00000 0.00679 0.00684 1.89531 A42 1.86170 0.00006 0.00000 0.00231 0.00234 1.86404 A43 1.80279 0.00877 0.00000 0.04169 0.03958 1.84238 A44 2.30265 0.00135 0.00000 0.06574 0.06583 2.36848 A45 2.17593 -0.00954 0.00000 -0.10369 -0.10360 2.07233 A46 1.84374 -0.00178 0.00000 -0.04293 -0.04468 1.79906 A47 2.34396 -0.01165 0.00000 -0.08529 -0.08505 2.25891 A48 2.08913 0.01438 0.00000 0.13264 0.13347 2.22260 A49 1.86866 0.00079 0.00000 0.04117 0.03995 1.90861 D1 -1.17571 0.00034 0.00000 -0.00041 0.00024 -1.17546 D2 -3.02212 0.00076 0.00000 0.01208 0.01233 -3.00979 D3 0.56938 0.00123 0.00000 0.03017 0.03022 0.59960 D4 1.55016 0.00401 0.00000 0.05273 0.05316 1.60332 D5 -0.29625 0.00443 0.00000 0.06522 0.06525 -0.23100 D6 -2.98794 0.00491 0.00000 0.08332 0.08314 -2.90480 D7 -0.00385 -0.00053 0.00000 -0.02762 -0.02754 -0.03140 D8 2.69929 0.00417 0.00000 0.03845 0.03858 2.73786 D9 -2.73302 -0.00424 0.00000 -0.07793 -0.07792 -2.81094 D10 -0.02988 0.00045 0.00000 -0.01187 -0.01180 -0.04168 D11 -2.99136 -0.00087 0.00000 0.05408 0.05350 -2.93786 D12 1.05606 -0.00017 0.00000 0.04694 0.04753 1.10359 D13 -0.92769 -0.00130 0.00000 0.02907 0.03067 -0.89702 D14 -0.87152 -0.00056 0.00000 0.05081 0.04991 -0.82161 D15 -3.10728 0.00014 0.00000 0.04368 0.04393 -3.06335 D16 1.19215 -0.00099 0.00000 0.02580 0.02707 1.21922 D17 1.18027 -0.00107 0.00000 0.04838 0.04754 1.22780 D18 -1.05549 -0.00038 0.00000 0.04124 0.04156 -1.01393 D19 -3.03925 -0.00150 0.00000 0.02337 0.02470 -3.01455 D20 -0.53392 -0.00098 0.00000 -0.01814 -0.01814 -0.55207 D21 -2.73414 -0.00021 0.00000 0.00050 0.00053 -2.73361 D22 1.53598 -0.00040 0.00000 -0.00486 -0.00482 1.53115 D23 1.20831 0.00095 0.00000 0.01415 0.01401 1.22232 D24 -0.99191 0.00171 0.00000 0.03278 0.03268 -0.95923 D25 -3.00498 0.00153 0.00000 0.02743 0.02733 -2.97765 D26 3.04112 -0.00060 0.00000 -0.00031 -0.00034 3.04078 D27 0.84091 0.00017 0.00000 0.01833 0.01832 0.85923 D28 -1.17216 -0.00002 0.00000 0.01297 0.01298 -1.15918 D29 1.12919 -0.00018 0.00000 -0.01341 -0.01376 1.11543 D30 -1.57161 -0.00465 0.00000 -0.08118 -0.08139 -1.65300 D31 2.97336 -0.00069 0.00000 -0.03351 -0.03366 2.93969 D32 0.27256 -0.00516 0.00000 -0.10128 -0.10130 0.17126 D33 -0.57111 -0.00052 0.00000 0.01043 0.01036 -0.56074 D34 3.01128 -0.00500 0.00000 -0.05734 -0.05727 2.95401 D35 -0.93176 0.00029 0.00000 0.04187 0.04175 -0.89001 D36 3.09809 -0.00013 0.00000 0.02678 0.02627 3.12436 D37 0.99272 -0.00086 0.00000 0.02068 0.01964 1.01236 D38 -3.03955 0.00003 0.00000 0.04116 0.04147 -2.99808 D39 0.99030 -0.00039 0.00000 0.02607 0.02599 1.01629 D40 -1.11507 -0.00113 0.00000 0.01997 0.01936 -1.09572 D41 1.18240 0.00003 0.00000 0.04669 0.04651 1.22891 D42 -1.07094 -0.00039 0.00000 0.03160 0.03104 -1.03990 D43 3.10687 -0.00113 0.00000 0.02550 0.02440 3.13127 D44 2.74020 -0.00027 0.00000 -0.01666 -0.01663 2.72357 D45 -1.52602 0.00028 0.00000 -0.01190 -0.01189 -1.53791 D46 0.53948 0.00084 0.00000 0.00232 0.00230 0.54177 D47 1.01785 -0.00129 0.00000 -0.00796 -0.00803 1.00982 D48 3.03482 -0.00074 0.00000 -0.00320 -0.00329 3.03153 D49 -1.18288 -0.00018 0.00000 0.01102 0.01090 -1.17197 D50 -0.79651 -0.00011 0.00000 0.02652 0.02656 -0.76995 D51 1.22046 0.00044 0.00000 0.03128 0.03130 1.25176 D52 -2.99723 0.00100 0.00000 0.04550 0.04549 -2.95174 D53 -0.06679 0.00015 0.00000 -0.04883 -0.04895 -0.11574 D54 1.89075 -0.00264 0.00000 -0.08360 -0.08482 1.80592 D55 -1.84629 -0.00209 0.00000 -0.01200 -0.01226 -1.85855 D56 -2.00038 0.00369 0.00000 -0.00911 -0.00853 -2.00891 D57 -0.04284 0.00091 0.00000 -0.04389 -0.04440 -0.08724 D58 2.50330 0.00146 0.00000 0.02771 0.02816 2.53147 D59 1.89919 -0.00277 0.00000 -0.09122 -0.09098 1.80821 D60 -2.42646 -0.00555 0.00000 -0.12600 -0.12686 -2.55332 D61 0.11969 -0.00501 0.00000 -0.05440 -0.05429 0.06540 D62 2.25317 -0.00712 0.00000 -0.00956 -0.00911 2.24406 D63 -1.01502 0.00358 0.00000 0.04521 0.04300 -0.97202 D64 -2.22388 -0.01055 0.00000 -0.10102 -0.09994 -2.32383 D65 0.79111 0.00015 0.00000 -0.04625 -0.04784 0.74327 D66 0.22488 -0.00470 0.00000 -0.01892 -0.01744 0.20744 D67 -3.04332 0.00600 0.00000 0.03586 0.03467 -3.00865 D68 -2.31269 0.00834 0.00000 0.12981 0.13061 -2.18208 D69 0.89293 -0.00171 0.00000 0.06808 0.06656 0.95949 D70 -0.41914 0.01004 0.00000 0.09657 0.09650 -0.32264 D71 2.78649 -0.00001 0.00000 0.03484 0.03245 2.81893 D72 2.16282 0.01082 0.00000 0.17086 0.17114 2.33396 D73 -0.91474 0.00077 0.00000 0.10913 0.10709 -0.80765 D74 -0.00274 -0.00025 0.00000 0.00238 0.00236 -0.00038 D75 2.18651 -0.00102 0.00000 -0.01397 -0.01396 2.17255 D76 -2.05290 -0.00131 0.00000 -0.01254 -0.01256 -2.06546 D77 -2.19419 0.00081 0.00000 0.02210 0.02206 -2.17213 D78 -0.00493 0.00004 0.00000 0.00575 0.00574 0.00081 D79 2.03884 -0.00025 0.00000 0.00718 0.00714 2.04598 D80 2.04119 0.00131 0.00000 0.02074 0.02072 2.06190 D81 -2.05274 0.00054 0.00000 0.00439 0.00440 -2.04835 D82 -0.00897 0.00026 0.00000 0.00582 0.00580 -0.00318 D83 0.56457 -0.01276 0.00000 -0.09114 -0.09314 0.47142 D84 -2.63494 -0.00322 0.00000 -0.02773 -0.03521 -2.67015 D85 -0.50193 0.01268 0.00000 0.08277 0.08112 -0.42082 D86 2.74388 0.00594 0.00000 0.05437 0.04927 2.79315 Item Value Threshold Converged? Maximum Force 0.036833 0.000450 NO RMS Force 0.005149 0.000300 NO Maximum Displacement 0.291273 0.001800 NO RMS Displacement 0.053633 0.001200 NO Predicted change in Energy=-2.252211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.746438 1.984139 -0.213774 2 6 0 -4.427924 1.794307 0.132095 3 6 0 -5.500164 4.295964 0.345524 4 6 0 -6.286451 3.273111 -0.120705 5 1 0 -6.229030 1.264243 -0.845555 6 1 0 -7.147581 3.513303 -0.716821 7 6 0 -3.589327 2.909342 -1.473917 8 1 0 -2.604724 2.544895 -1.272324 9 6 0 -3.957752 4.228771 -1.400152 10 1 0 -3.341418 5.034416 -1.065330 11 1 0 -5.846143 5.306317 0.241820 12 1 0 -3.969716 0.839459 -0.050517 13 6 0 -4.425161 4.041669 1.379118 14 1 0 -3.661698 4.804828 1.323502 15 1 0 -4.894023 4.136952 2.354237 16 6 0 -3.812016 2.612941 1.257587 17 1 0 -2.736814 2.658734 1.141347 18 1 0 -4.005143 2.074078 2.179227 19 6 0 -4.956253 4.458945 -2.461856 20 6 0 -4.291596 2.288903 -2.663255 21 8 0 -4.804836 3.406337 -3.348691 22 8 0 -4.340941 1.126909 -3.008945 23 8 0 -5.782608 5.282720 -2.688446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376278 0.000000 3 C 2.391234 2.730116 0.000000 4 C 1.400616 2.388491 1.371803 0.000000 5 H 1.072516 2.116778 3.337850 2.136412 0.000000 6 H 2.134151 3.327482 2.110715 1.074519 2.432813 7 C 2.664037 2.127398 2.980668 3.039406 3.173203 8 H 3.362342 2.420710 3.750633 3.925766 3.867531 9 C 3.105683 2.914697 2.330436 2.823669 3.775541 10 H 3.976615 3.621136 2.682537 3.559176 4.754031 11 H 3.354754 3.789142 1.072972 2.111687 4.203254 12 H 2.119831 1.074727 3.800861 3.360781 2.432493 13 C 2.918305 2.570157 1.512816 2.510885 3.989637 14 H 3.829576 3.327129 2.143675 3.364702 4.881777 15 H 3.457730 3.262383 2.104191 2.968234 4.502595 16 C 2.510435 1.521918 2.552307 2.908323 3.476226 17 H 3.368867 2.150738 3.309072 3.817087 4.252993 18 H 2.960853 2.108972 3.245663 3.454233 3.840678 19 C 3.435540 3.756063 2.864225 2.942213 3.799804 20 C 2.865207 2.842041 3.813356 3.378265 2.847387 21 O 3.568889 3.854423 3.862919 3.554269 3.589232 22 O 3.243956 3.212339 4.758064 4.090615 2.874717 23 O 4.123828 4.686112 3.202880 3.299346 4.443389 6 7 8 9 10 6 H 0.000000 7 C 3.687700 0.000000 8 H 4.678028 1.069067 0.000000 9 C 3.339737 1.371887 2.163900 0.000000 10 H 4.113651 2.178151 2.604473 1.068193 0.000000 11 H 2.414049 3.712474 4.519390 2.724555 2.838348 12 H 4.206212 2.540704 2.502904 3.648163 4.361453 13 C 3.476161 3.181287 3.547459 2.824503 2.852257 14 H 4.240559 3.379890 3.600389 2.799603 2.421116 15 H 3.859904 4.226585 4.574656 3.870461 3.861278 16 C 3.979313 2.756548 2.804039 3.113796 3.388355 17 H 4.861886 2.762098 2.419962 3.227216 3.298307 18 H 4.509254 3.770415 3.754470 4.178146 4.441991 19 C 2.956570 2.290367 3.257032 1.475534 2.211141 20 C 3.666662 1.514151 2.201308 2.338797 3.315727 21 O 3.525143 2.288940 3.145453 2.278323 3.163222 22 O 4.338886 2.469474 2.835664 3.515196 4.477198 23 O 2.980150 3.452317 4.427193 2.469942 2.942036 11 12 13 14 15 11 H 0.000000 12 H 4.853788 0.000000 13 C 2.216297 3.536302 0.000000 14 H 2.488640 4.207963 1.080918 0.000000 15 H 2.595429 4.184572 1.086171 1.739857 0.000000 16 C 3.524732 2.209353 1.559481 2.198025 2.167023 17 H 4.181718 2.500070 2.195349 2.343994 2.882669 18 H 4.194067 2.548980 2.165180 2.882224 2.253039 19 C 2.969816 4.459651 3.899905 4.015525 4.827246 20 C 4.467759 3.005145 4.408039 4.756142 5.380839 21 O 4.193568 4.261953 4.785392 5.009185 5.750230 22 O 5.504595 2.995453 5.268588 5.723509 6.174948 23 O 2.931050 5.476114 4.464073 4.563154 5.247002 16 17 18 19 20 16 C 0.000000 17 H 1.082436 0.000000 18 H 1.084938 1.740022 0.000000 19 C 4.307118 4.598884 5.303947 0.000000 20 C 3.963332 4.126635 4.855702 2.278467 0.000000 21 O 4.778386 4.999606 5.742151 1.384697 1.407799 22 O 4.548775 4.705809 5.284602 3.432256 1.213328 23 O 5.155787 5.552430 6.094999 1.188618 3.344652 21 22 23 21 O 0.000000 22 O 2.350833 0.000000 23 O 2.216478 4.410430 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841929 -0.790708 1.383262 2 6 0 1.254952 -1.389724 0.215045 3 6 0 1.343767 1.332386 0.404164 4 6 0 0.871404 0.607009 1.468375 5 1 0 0.209634 -1.337782 2.054980 6 1 0 0.228573 1.091743 2.179988 7 6 0 -0.341980 -0.684655 -1.000894 8 1 0 -0.083583 -1.344430 -1.801414 9 6 0 -0.324598 0.684333 -1.088324 10 1 0 0.014966 1.255249 -1.924858 11 1 0 1.194128 2.394801 0.391868 12 1 0 1.122364 -2.449258 0.093203 13 6 0 2.433887 0.782783 -0.489250 14 1 0 2.391797 1.248140 -1.463957 15 1 0 3.382610 1.069668 -0.044965 16 6 0 2.383561 -0.772089 -0.597977 17 1 0 2.316780 -1.088697 -1.630918 18 1 0 3.310577 -1.176502 -0.205319 19 6 0 -1.438471 1.184727 -0.260017 20 6 0 -1.544249 -1.089671 -0.174358 21 8 0 -2.285756 0.103649 -0.084621 22 8 0 -1.857454 -2.184166 0.245343 23 8 0 -1.727923 2.224356 0.238183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594471 0.8646075 0.6579796 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.8942933551 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.39D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 -0.017770 0.004634 -0.012699 Ang= -2.56 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.584549014 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003056139 0.009598902 -0.004615496 2 6 0.004700169 0.003772830 -0.000086684 3 6 0.005440132 -0.000760812 -0.005641723 4 6 0.005524500 -0.003540819 -0.008585801 5 1 -0.002342375 -0.002542633 0.004650764 6 1 -0.003362920 -0.001171717 0.006549361 7 6 0.006832211 -0.012161851 -0.002579486 8 1 -0.001145050 -0.002058298 0.006134917 9 6 -0.008868241 0.003274878 0.008648799 10 1 -0.005102673 -0.000807116 0.007421444 11 1 0.001282514 0.000515094 -0.001673820 12 1 -0.000333616 0.000809786 -0.002362159 13 6 -0.002530421 -0.000720557 0.002238720 14 1 0.000095447 -0.000417290 0.000123408 15 1 0.000497148 -0.000071185 0.000085874 16 6 -0.000542465 -0.002286180 0.001374017 17 1 -0.000265392 0.000216067 -0.000279494 18 1 0.000416240 0.000060121 0.000116651 19 6 0.002812128 0.009597265 -0.011258444 20 6 0.022846166 -0.014224726 -0.005405410 21 8 -0.019739092 -0.049357084 -0.006389944 22 8 -0.005150798 0.047101978 0.004039110 23 8 0.001992526 0.015173348 0.007495393 ------------------------------------------------------------------- Cartesian Forces: Max 0.049357084 RMS 0.010319074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046050442 RMS 0.005693443 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 --- -0.14064 -0.02519 -0.00337 0.00077 0.00833 Eigenvalues --- 0.01470 0.01691 0.01940 0.01982 0.02248 Eigenvalues --- 0.02509 0.02712 0.03167 0.03428 0.03565 Eigenvalues --- 0.03802 0.04207 0.04270 0.04649 0.04843 Eigenvalues --- 0.05315 0.05712 0.05810 0.06494 0.07631 Eigenvalues --- 0.08027 0.08671 0.09298 0.09482 0.09796 Eigenvalues --- 0.10106 0.10894 0.11022 0.11353 0.11903 Eigenvalues --- 0.13502 0.14504 0.16410 0.18566 0.20083 Eigenvalues --- 0.21754 0.24722 0.27107 0.28769 0.29067 Eigenvalues --- 0.29381 0.29641 0.29778 0.29986 0.30108 Eigenvalues --- 0.30231 0.30399 0.30654 0.31046 0.32169 Eigenvalues --- 0.32731 0.36977 0.41976 0.47440 0.51150 Eigenvalues --- 0.61139 0.63595 0.86056 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 0.60238 0.52816 0.23887 -0.17673 -0.17230 R23 R13 D58 D72 D64 1 0.15006 -0.10517 0.10213 0.09880 -0.09187 RFO step: Lambda0=6.394614273D-04 Lambda=-4.37403948D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.05259685 RMS(Int)= 0.00337300 Iteration 2 RMS(Cart)= 0.00343778 RMS(Int)= 0.00101051 Iteration 3 RMS(Cart)= 0.00002008 RMS(Int)= 0.00101031 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60079 0.00379 0.00000 -0.00027 -0.00034 2.60044 R2 2.64678 -0.00552 0.00000 -0.00516 -0.00522 2.64156 R3 2.02676 0.00002 0.00000 -0.00039 -0.00039 2.02637 R4 4.02020 -0.00384 0.00000 -0.06239 -0.06251 3.95769 R5 2.03094 -0.00046 0.00000 -0.00006 -0.00006 2.03088 R6 2.87601 -0.00115 0.00000 -0.00033 -0.00021 2.87580 R7 2.59233 -0.00005 0.00000 -0.00910 -0.00908 2.58325 R8 4.40389 -0.00797 0.00000 0.02964 0.02958 4.43347 R9 2.02762 0.00023 0.00000 -0.00247 -0.00247 2.02516 R10 2.85881 0.00102 0.00000 0.00064 0.00080 2.85960 R11 2.03055 -0.00120 0.00000 -0.00246 -0.00246 2.02808 R12 2.02024 0.00080 0.00000 -0.00093 -0.00093 2.01931 R13 2.59249 0.00467 0.00000 -0.00407 -0.00380 2.58869 R14 2.86133 -0.00445 0.00000 -0.00395 -0.00348 2.85785 R15 2.01859 -0.00123 0.00000 -0.00294 -0.00294 2.01565 R16 2.78835 0.00846 0.00000 0.00292 0.00274 2.79110 R17 2.04264 -0.00023 0.00000 -0.00062 -0.00062 2.04202 R18 2.05257 -0.00014 0.00000 -0.00122 -0.00122 2.05134 R19 2.94699 -0.00037 0.00000 -0.00376 -0.00341 2.94358 R20 2.04551 -0.00022 0.00000 0.00000 0.00000 2.04551 R21 2.05024 0.00000 0.00000 -0.00095 -0.00095 2.04929 R22 2.61670 0.02238 0.00000 0.12785 0.12748 2.74418 R23 2.24616 0.00770 0.00000 -0.02461 -0.02461 2.22155 R24 2.66035 -0.01476 0.00000 -0.11246 -0.11296 2.54739 R25 2.29286 -0.04605 0.00000 -0.04532 -0.04532 2.24754 A1 2.07101 0.00091 0.00000 -0.00299 -0.00292 2.06809 A2 2.07891 0.00040 0.00000 0.00916 0.00834 2.08725 A3 2.07530 -0.00059 0.00000 0.01301 0.01216 2.08746 A4 1.68669 0.00114 0.00000 0.01835 0.01851 1.70520 A5 2.08094 0.00027 0.00000 -0.00399 -0.00412 2.07682 A6 2.09366 -0.00096 0.00000 -0.00021 -0.00035 2.09331 A7 1.74095 -0.00079 0.00000 -0.01597 -0.01585 1.72510 A8 1.68789 0.00033 0.00000 0.00946 0.00911 1.69700 A9 2.01641 0.00035 0.00000 -0.00138 -0.00118 2.01523 A10 1.67426 0.00131 0.00000 0.01134 0.01160 1.68586 A11 2.07652 0.00024 0.00000 0.00764 0.00741 2.08393 A12 2.11083 -0.00065 0.00000 0.00415 0.00417 2.11500 A13 1.73976 -0.00046 0.00000 -0.02673 -0.02674 1.71303 A14 1.60743 -0.00020 0.00000 -0.01344 -0.01373 1.59371 A15 2.04143 0.00016 0.00000 -0.00200 -0.00224 2.03919 A16 2.08035 0.00001 0.00000 -0.00536 -0.00549 2.07486 A17 2.06899 -0.00015 0.00000 0.01416 0.01288 2.08187 A18 2.07285 0.00109 0.00000 0.01647 0.01526 2.08811 A19 1.61282 -0.00119 0.00000 -0.06190 -0.06123 1.55159 A20 1.93653 -0.00238 0.00000 0.00986 0.00990 1.94644 A21 1.76744 0.00306 0.00000 -0.00636 -0.00742 1.76002 A22 2.17131 0.00247 0.00000 0.02291 0.02175 2.19306 A23 2.02149 0.00196 0.00000 0.03455 0.03444 2.05593 A24 1.88785 -0.00362 0.00000 -0.01507 -0.01518 1.87267 A25 1.81909 0.00170 0.00000 -0.01605 -0.01648 1.80261 A26 1.69647 -0.00274 0.00000 -0.05307 -0.05293 1.64354 A27 1.65752 0.00034 0.00000 -0.02613 -0.02372 1.63380 A28 2.19848 -0.00077 0.00000 0.01796 0.01639 2.21487 A29 1.86823 0.00028 0.00000 0.03393 0.03228 1.90051 A30 2.09247 0.00110 0.00000 -0.00071 -0.00356 2.08892 A31 1.92631 0.00011 0.00000 -0.00552 -0.00553 1.92077 A32 1.86699 0.00018 0.00000 0.00734 0.00729 1.87429 A33 1.96075 0.00035 0.00000 -0.00058 -0.00064 1.96011 A34 1.86413 -0.00001 0.00000 0.00032 0.00036 1.86449 A35 1.94456 -0.00062 0.00000 -0.00799 -0.00798 1.93658 A36 1.89658 0.00000 0.00000 0.00743 0.00738 1.90396 A37 1.97285 -0.00080 0.00000 -0.00863 -0.00872 1.96414 A38 1.92338 0.00006 0.00000 -0.00024 -0.00033 1.92305 A39 1.86399 0.00053 0.00000 0.00656 0.00662 1.87061 A40 1.93923 0.00028 0.00000 -0.00651 -0.00648 1.93275 A41 1.89531 0.00010 0.00000 0.00954 0.00954 1.90484 A42 1.86404 -0.00014 0.00000 0.00057 0.00057 1.86461 A43 1.84238 -0.00061 0.00000 -0.02576 -0.02930 1.81308 A44 2.36848 -0.01559 0.00000 -0.09950 -0.09780 2.27069 A45 2.07233 0.01621 0.00000 0.12525 0.12689 2.19922 A46 1.79906 0.01579 0.00000 0.05773 0.05574 1.85480 A47 2.25891 0.00612 0.00000 0.02276 0.02228 2.28119 A48 2.22260 -0.02141 0.00000 -0.07494 -0.07540 2.14719 A49 1.90861 -0.00622 0.00000 0.02092 0.01698 1.92559 D1 -1.17546 0.00054 0.00000 0.00760 0.00789 -1.16757 D2 -3.00979 0.00070 0.00000 0.01628 0.01643 -2.99336 D3 0.59960 0.00140 0.00000 0.02995 0.02999 0.62960 D4 1.60332 0.00257 0.00000 0.06802 0.06821 1.67153 D5 -0.23100 0.00273 0.00000 0.07669 0.07675 -0.15426 D6 -2.90480 0.00343 0.00000 0.09036 0.09031 -2.81449 D7 -0.03140 -0.00014 0.00000 -0.02105 -0.02101 -0.05241 D8 2.73786 0.00286 0.00000 0.05649 0.05649 2.79435 D9 -2.81094 -0.00237 0.00000 -0.08054 -0.08053 -2.89147 D10 -0.04168 0.00063 0.00000 -0.00300 -0.00303 -0.04472 D11 -2.93786 -0.00127 0.00000 0.02166 0.02153 -2.91633 D12 1.10359 -0.00259 0.00000 0.02460 0.02486 1.12846 D13 -0.89702 0.00091 0.00000 0.04117 0.04215 -0.85488 D14 -0.82161 -0.00087 0.00000 0.01865 0.01828 -0.80333 D15 -3.06335 -0.00218 0.00000 0.02159 0.02162 -3.04173 D16 1.21922 0.00131 0.00000 0.03815 0.03890 1.25812 D17 1.22780 -0.00060 0.00000 0.01608 0.01578 1.24359 D18 -1.01393 -0.00191 0.00000 0.01902 0.01912 -0.99481 D19 -3.01455 0.00159 0.00000 0.03558 0.03640 -2.97814 D20 -0.55207 -0.00055 0.00000 -0.01616 -0.01609 -0.56816 D21 -2.73361 -0.00038 0.00000 -0.00095 -0.00093 -2.73454 D22 1.53115 -0.00054 0.00000 -0.00512 -0.00511 1.52604 D23 1.22232 0.00077 0.00000 0.01122 0.01131 1.23362 D24 -0.95923 0.00094 0.00000 0.02643 0.02647 -0.93276 D25 -2.97765 0.00078 0.00000 0.02226 0.02228 -2.95536 D26 3.04078 0.00013 0.00000 -0.00229 -0.00222 3.03856 D27 0.85923 0.00030 0.00000 0.01292 0.01295 0.87218 D28 -1.15918 0.00014 0.00000 0.00875 0.00876 -1.15042 D29 1.11543 -0.00043 0.00000 -0.00617 -0.00632 1.10912 D30 -1.65300 -0.00318 0.00000 -0.08337 -0.08357 -1.73657 D31 2.93969 -0.00013 0.00000 -0.02874 -0.02882 2.91088 D32 0.17126 -0.00287 0.00000 -0.10595 -0.10607 0.06519 D33 -0.56074 -0.00089 0.00000 0.00200 0.00201 -0.55873 D34 2.95401 -0.00363 0.00000 -0.07521 -0.07524 2.87877 D35 -0.89001 -0.00044 0.00000 0.02414 0.02424 -0.86577 D36 3.12436 0.00096 0.00000 0.03365 0.03321 -3.12561 D37 1.01236 0.00026 0.00000 0.04901 0.04835 1.06070 D38 -2.99808 -0.00092 0.00000 0.01919 0.01961 -2.97847 D39 1.01629 0.00048 0.00000 0.02871 0.02858 1.04488 D40 -1.09572 -0.00023 0.00000 0.04406 0.04372 -1.05200 D41 1.22891 -0.00098 0.00000 0.02760 0.02762 1.25653 D42 -1.03990 0.00042 0.00000 0.03712 0.03660 -1.00330 D43 3.13127 -0.00029 0.00000 0.05247 0.05173 -3.10018 D44 2.72357 0.00067 0.00000 -0.00491 -0.00485 2.71872 D45 -1.53791 0.00082 0.00000 -0.00328 -0.00324 -1.54115 D46 0.54177 0.00114 0.00000 0.01020 0.01019 0.55196 D47 1.00982 -0.00066 0.00000 -0.01051 -0.01054 0.99928 D48 3.03153 -0.00051 0.00000 -0.00888 -0.00893 3.02259 D49 -1.17197 -0.00020 0.00000 0.00459 0.00449 -1.16748 D50 -0.76995 -0.00005 0.00000 0.02711 0.02709 -0.74285 D51 1.25176 0.00009 0.00000 0.02874 0.02870 1.28046 D52 -2.95174 0.00041 0.00000 0.04222 0.04213 -2.90961 D53 -0.11574 0.00076 0.00000 -0.02914 -0.02916 -0.14490 D54 1.80592 -0.00187 0.00000 -0.10487 -0.10598 1.69994 D55 -1.85855 -0.00030 0.00000 -0.00547 -0.00686 -1.86541 D56 -2.00891 0.00285 0.00000 0.03262 0.03279 -1.97612 D57 -0.08724 0.00022 0.00000 -0.04311 -0.04403 -0.13127 D58 2.53147 0.00179 0.00000 0.05628 0.05509 2.58656 D59 1.80821 0.00129 0.00000 -0.03976 -0.04116 1.76705 D60 -2.55332 -0.00135 0.00000 -0.11549 -0.11797 -2.67129 D61 0.06540 0.00022 0.00000 -0.01610 -0.01885 0.04655 D62 2.24406 -0.00593 0.00000 -0.04605 -0.04858 2.19549 D63 -0.97202 0.00026 0.00000 0.02916 0.03040 -0.94162 D64 -2.32383 -0.00518 0.00000 -0.11075 -0.11414 -2.43796 D65 0.74327 0.00101 0.00000 -0.03554 -0.03516 0.70811 D66 0.20744 -0.00329 0.00000 -0.04829 -0.05048 0.15696 D67 -3.00865 0.00290 0.00000 0.02692 0.02849 -2.98015 D68 -2.18208 0.00556 0.00000 0.12774 0.12607 -2.05601 D69 0.95949 -0.00074 0.00000 0.10344 0.10492 1.06441 D70 -0.32264 0.00753 0.00000 0.10784 0.10551 -0.21713 D71 2.81893 0.00123 0.00000 0.08354 0.08437 2.90330 D72 2.33396 0.00834 0.00000 0.20580 0.20234 2.53630 D73 -0.80765 0.00204 0.00000 0.18150 0.18120 -0.62646 D74 -0.00038 0.00005 0.00000 -0.00119 -0.00116 -0.00154 D75 2.17255 -0.00025 0.00000 -0.01316 -0.01308 2.15947 D76 -2.06546 -0.00019 0.00000 -0.01043 -0.01037 -2.07583 D77 -2.17213 0.00011 0.00000 0.01266 0.01263 -2.15950 D78 0.00081 -0.00019 0.00000 0.00069 0.00070 0.00152 D79 2.04598 -0.00013 0.00000 0.00342 0.00341 2.04940 D80 2.06190 0.00048 0.00000 0.01235 0.01234 2.07424 D81 -2.04835 0.00018 0.00000 0.00038 0.00042 -2.04793 D82 -0.00318 0.00024 0.00000 0.00311 0.00313 -0.00005 D83 0.47142 -0.01275 0.00000 -0.14609 -0.14457 0.32686 D84 -2.67015 -0.00773 0.00000 -0.12674 -0.12457 -2.79472 D85 -0.42082 0.00966 0.00000 0.11751 0.11890 -0.30192 D86 2.79315 0.00210 0.00000 0.03894 0.04247 2.83562 Item Value Threshold Converged? Maximum Force 0.046050 0.000450 NO RMS Force 0.005693 0.000300 NO Maximum Displacement 0.294246 0.001800 NO RMS Displacement 0.052688 0.001200 NO Predicted change in Energy=-2.592133D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.727412 1.964610 -0.226268 2 6 0 -4.402599 1.807696 0.111204 3 6 0 -5.519888 4.274222 0.313306 4 6 0 -6.287927 3.242928 -0.150627 5 1 0 -6.223385 1.201447 -0.793223 6 1 0 -7.187503 3.454781 -0.696220 7 6 0 -3.577886 2.899415 -1.474410 8 1 0 -2.619721 2.496712 -1.226213 9 6 0 -3.929122 4.221945 -1.410314 10 1 0 -3.348961 5.019757 -1.004580 11 1 0 -5.856485 5.282730 0.178836 12 1 0 -3.926362 0.862230 -0.073902 13 6 0 -4.448058 4.045134 1.356658 14 1 0 -3.696216 4.818541 1.291480 15 1 0 -4.917015 4.144041 2.330648 16 6 0 -3.804340 2.631296 1.242426 17 1 0 -2.731308 2.707286 1.122022 18 1 0 -3.979195 2.085575 2.163087 19 6 0 -4.924682 4.503953 -2.464267 20 6 0 -4.314064 2.295111 -2.649115 21 8 0 -4.879993 3.324543 -3.310292 22 8 0 -4.428736 1.162368 -2.993044 23 8 0 -5.626900 5.434964 -2.613018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376096 0.000000 3 C 2.380864 2.715314 0.000000 4 C 1.397853 2.383885 1.366998 0.000000 5 H 1.072308 2.121506 3.340847 2.141200 0.000000 6 H 2.138534 3.334743 2.114607 1.073215 2.452844 7 C 2.655594 2.094320 2.976137 3.035576 3.216485 8 H 3.307683 2.332827 3.733715 3.894799 3.853776 9 C 3.119515 2.892714 2.346089 2.847674 3.842896 10 H 3.949269 3.559841 2.646804 3.538910 4.783981 11 H 3.345249 3.767522 1.071666 2.110801 4.211459 12 H 2.117130 1.074696 3.785624 3.354191 2.430804 13 C 2.910495 2.561123 1.513237 2.510092 3.982503 14 H 3.817622 3.310169 2.139834 3.358451 4.880157 15 H 3.456079 3.263291 2.109520 2.974580 4.485982 16 C 2.509929 1.521807 2.550603 2.912541 3.469887 17 H 3.368396 2.150402 3.299317 3.815243 4.257971 18 H 2.963092 2.113460 3.253552 3.467417 3.815475 19 C 3.478689 3.765026 2.849904 2.966741 3.922443 20 C 2.824353 2.804420 3.761227 3.322188 2.878531 21 O 3.475448 3.772978 3.800239 3.460119 3.556385 22 O 3.159937 3.170724 4.669711 3.983047 2.839279 23 O 4.213079 4.698657 3.149944 3.362344 4.646516 6 7 8 9 10 6 H 0.000000 7 C 3.734078 0.000000 8 H 4.697171 1.068575 0.000000 9 C 3.422794 1.369875 2.173672 0.000000 10 H 4.156758 2.183803 2.635653 1.066635 0.000000 11 H 2.424609 3.688553 4.495854 2.713926 2.785194 12 H 4.212320 2.496594 2.388863 3.615755 4.299371 13 C 3.473814 3.175660 3.523017 2.820760 2.780890 14 H 4.242626 3.368560 3.590057 2.776664 2.330873 15 H 3.846053 4.221472 4.543403 3.869987 3.788063 16 C 3.985256 2.739411 2.741462 3.095604 3.310764 17 H 4.870567 2.737712 2.360296 3.184599 3.201789 18 H 4.510388 3.748970 3.674855 4.163625 4.363569 19 C 3.057304 2.316941 3.297672 1.476985 2.208989 20 C 3.662688 1.512307 2.221732 2.322821 3.325600 21 O 3.489260 2.290562 3.183947 2.306383 3.245630 22 O 4.259267 2.459172 2.859144 3.480756 4.472064 23 O 3.167132 3.453099 4.427153 2.408395 2.819304 11 12 13 14 15 11 H 0.000000 12 H 4.830122 0.000000 13 C 2.214176 3.528392 0.000000 14 H 2.473906 4.191615 1.080589 0.000000 15 H 2.609504 4.187307 1.085523 1.739301 0.000000 16 C 3.517475 2.208440 1.557678 2.190465 2.170408 17 H 4.158034 2.502523 2.189091 2.327479 2.881381 18 H 4.205148 2.550194 2.170260 2.882512 2.268229 19 C 2.908735 4.469075 3.877776 3.964054 4.808409 20 C 4.393431 2.972403 4.373414 4.719928 5.346039 21 O 4.118501 4.176915 4.741966 4.980930 5.700277 22 O 5.392280 2.977222 5.218297 5.679906 6.121315 23 O 2.805412 5.499894 4.368023 4.399162 5.158513 16 17 18 19 20 16 C 0.000000 17 H 1.082436 0.000000 18 H 1.084436 1.739989 0.000000 19 C 4.301347 4.571692 5.306119 0.000000 20 C 3.939153 4.110532 4.828388 2.299132 0.000000 21 O 4.729150 4.964198 5.683692 1.452158 1.348021 22 O 4.526238 4.711879 5.257385 3.419322 1.189346 23 O 5.103600 5.456666 6.061726 1.175593 3.403457 21 22 23 21 O 0.000000 22 O 2.231430 0.000000 23 O 2.344768 4.453661 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834652 -0.883552 1.333996 2 6 0 1.243694 -1.390674 0.121911 3 6 0 1.297845 1.297693 0.499648 4 6 0 0.834601 0.503061 1.510909 5 1 0 0.272269 -1.503130 2.004589 6 1 0 0.237117 0.932545 2.292156 7 6 0 -0.338021 -0.656188 -1.037781 8 1 0 -0.027333 -1.299861 -1.832143 9 6 0 -0.340745 0.713196 -1.074367 10 1 0 0.063663 1.334204 -1.841513 11 1 0 1.109331 2.352190 0.530741 12 1 0 1.117914 -2.440059 -0.072875 13 6 0 2.401392 0.827908 -0.423051 14 1 0 2.345317 1.353671 -1.365442 15 1 0 3.346309 1.103415 0.034757 16 6 0 2.372128 -0.713935 -0.642651 17 1 0 2.302921 -0.949706 -1.696829 18 1 0 3.302490 -1.141650 -0.285595 19 6 0 -1.453014 1.211650 -0.240168 20 6 0 -1.524905 -1.086088 -0.204977 21 8 0 -2.251373 0.026898 0.020119 22 8 0 -1.831866 -2.156187 0.213601 23 8 0 -1.671231 2.294285 0.162698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2490809 0.8838636 0.6669275 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.9958250550 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.24D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.016452 0.000564 -0.001302 Ang= -1.89 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.593762161 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005164777 0.004971031 -0.000596028 2 6 0.004056631 0.000250240 0.000745525 3 6 0.006671975 0.002924744 -0.005083835 4 6 0.001315862 -0.004543828 -0.003611788 5 1 -0.000362550 -0.000303920 0.001455329 6 1 -0.001609726 -0.000700567 0.003170097 7 6 0.006458984 -0.010932964 -0.003967011 8 1 0.000032521 0.000411243 0.001541549 9 6 -0.005534297 -0.000159508 0.005621850 10 1 -0.003521755 -0.000789198 0.004373843 11 1 -0.000440196 0.001074772 -0.000424724 12 1 -0.001272026 -0.000189629 -0.000811267 13 6 -0.000695216 -0.000050569 0.000820166 14 1 -0.000070236 0.000211877 0.000994020 15 1 -0.000408348 -0.000410851 -0.000039970 16 6 0.000055842 -0.000992636 -0.000421928 17 1 0.000162580 -0.000226849 -0.000040183 18 1 -0.000321233 0.000164986 -0.000003419 19 6 0.032188966 -0.030108403 0.007934786 20 6 0.018692302 -0.001046455 0.011728411 21 8 -0.038723816 0.037158036 -0.001162555 22 8 0.004164027 -0.009615572 -0.001394442 23 8 -0.015675514 0.012904019 -0.020828428 ------------------------------------------------------------------- Cartesian Forces: Max 0.038723816 RMS 0.009937042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025889145 RMS 0.004441537 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 --- -0.14122 -0.00964 -0.00859 0.00081 0.00836 Eigenvalues --- 0.01460 0.01711 0.01951 0.01976 0.02468 Eigenvalues --- 0.02553 0.02864 0.03161 0.03421 0.03545 Eigenvalues --- 0.03762 0.04175 0.04374 0.04788 0.04981 Eigenvalues --- 0.05361 0.05721 0.05785 0.06424 0.07528 Eigenvalues --- 0.07801 0.08606 0.09281 0.09370 0.09788 Eigenvalues --- 0.09939 0.10891 0.11074 0.11470 0.12522 Eigenvalues --- 0.13570 0.16381 0.17118 0.18501 0.21634 Eigenvalues --- 0.22946 0.25896 0.27046 0.28768 0.29156 Eigenvalues --- 0.29386 0.29644 0.29788 0.29992 0.30108 Eigenvalues --- 0.30250 0.30385 0.30654 0.31035 0.32310 Eigenvalues --- 0.32696 0.36955 0.41990 0.47713 0.51440 Eigenvalues --- 0.60944 0.63214 0.86982 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 0.59449 0.52516 0.23750 -0.17666 -0.16996 R23 D72 D58 R13 D64 1 0.15126 0.11420 0.10602 -0.10428 -0.10408 RFO step: Lambda0=3.230768259D-05 Lambda=-3.26685494D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.03867537 RMS(Int)= 0.00184561 Iteration 2 RMS(Cart)= 0.00168283 RMS(Int)= 0.00084565 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00084565 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60044 0.00400 0.00000 0.01524 0.01526 2.61570 R2 2.64156 -0.00336 0.00000 -0.03099 -0.03106 2.61050 R3 2.02637 -0.00039 0.00000 -0.00073 -0.00073 2.02564 R4 3.95769 -0.00006 0.00000 -0.03254 -0.03222 3.92548 R5 2.03088 -0.00026 0.00000 -0.00111 -0.00111 2.02977 R6 2.87580 -0.00048 0.00000 0.00110 0.00107 2.87687 R7 2.58325 0.00266 0.00000 0.01078 0.01070 2.59395 R8 4.43347 -0.00549 0.00000 -0.14765 -0.14806 4.28541 R9 2.02516 0.00120 0.00000 0.00026 0.00026 2.02541 R10 2.85960 0.00084 0.00000 0.00438 0.00455 2.86415 R11 2.02808 -0.00040 0.00000 0.00026 0.00026 2.02834 R12 2.01931 0.00023 0.00000 -0.00229 -0.00229 2.01702 R13 2.58869 0.00426 0.00000 0.01139 0.01178 2.60047 R14 2.85785 -0.00439 0.00000 -0.00886 -0.00895 2.84889 R15 2.01565 -0.00084 0.00000 -0.00470 -0.00470 2.01095 R16 2.79110 0.00492 0.00000 0.01235 0.01279 2.80389 R17 2.04202 0.00004 0.00000 -0.00013 -0.00013 2.04189 R18 2.05134 0.00010 0.00000 -0.00082 -0.00082 2.05052 R19 2.94358 0.00116 0.00000 0.00251 0.00271 2.94630 R20 2.04551 0.00015 0.00000 0.00019 0.00019 2.04569 R21 2.04929 -0.00003 0.00000 -0.00076 -0.00076 2.04852 R22 2.74418 -0.02131 0.00000 -0.14982 -0.15048 2.59370 R23 2.22155 0.02222 0.00000 0.06253 0.06253 2.28408 R24 2.54739 0.02589 0.00000 0.12009 0.11991 2.66730 R25 2.24754 0.00916 0.00000 -0.01556 -0.01556 2.23198 A1 2.06809 0.00064 0.00000 -0.00474 -0.00462 2.06347 A2 2.08725 -0.00002 0.00000 0.00452 0.00412 2.09137 A3 2.08746 -0.00048 0.00000 0.01082 0.01040 2.09787 A4 1.70520 0.00088 0.00000 0.01848 0.01879 1.72399 A5 2.07682 0.00011 0.00000 -0.00131 -0.00145 2.07536 A6 2.09331 -0.00123 0.00000 -0.00769 -0.00786 2.08545 A7 1.72510 0.00021 0.00000 -0.00358 -0.00371 1.72139 A8 1.69700 -0.00041 0.00000 -0.00358 -0.00362 1.69337 A9 2.01523 0.00079 0.00000 0.00345 0.00364 2.01887 A10 1.68586 0.00101 0.00000 0.01229 0.01233 1.69819 A11 2.08393 0.00011 0.00000 -0.00232 -0.00242 2.08151 A12 2.11500 -0.00110 0.00000 -0.00764 -0.00765 2.10736 A13 1.71303 0.00009 0.00000 -0.01799 -0.01780 1.69522 A14 1.59371 -0.00020 0.00000 0.01223 0.01202 1.60573 A15 2.03919 0.00068 0.00000 0.00772 0.00783 2.04702 A16 2.07486 0.00046 0.00000 0.00357 0.00320 2.07805 A17 2.08187 -0.00040 0.00000 0.01129 0.01051 2.09238 A18 2.08811 0.00025 0.00000 0.00237 0.00155 2.08966 A19 1.55159 0.00102 0.00000 -0.02504 -0.02486 1.52673 A20 1.94644 -0.00195 0.00000 -0.02789 -0.02862 1.91782 A21 1.76002 0.00094 0.00000 0.00913 0.01079 1.77082 A22 2.19306 0.00047 0.00000 0.01554 0.01527 2.20833 A23 2.05593 0.00180 0.00000 0.03026 0.02958 2.08550 A24 1.87267 -0.00203 0.00000 -0.01544 -0.01639 1.85628 A25 1.80261 0.00189 0.00000 0.03435 0.03509 1.83770 A26 1.64354 -0.00233 0.00000 -0.09955 -0.09943 1.54410 A27 1.63380 0.00190 0.00000 0.01841 0.01696 1.65076 A28 2.21487 0.00006 0.00000 0.01024 0.00948 2.22435 A29 1.90051 -0.00114 0.00000 0.00483 0.00379 1.90430 A30 2.08892 0.00065 0.00000 0.00932 0.00936 2.09828 A31 1.92077 0.00031 0.00000 0.00118 0.00124 1.92201 A32 1.87429 -0.00021 0.00000 0.00798 0.00790 1.88219 A33 1.96011 0.00007 0.00000 -0.00710 -0.00716 1.95295 A34 1.86449 -0.00009 0.00000 -0.00147 -0.00148 1.86301 A35 1.93658 -0.00006 0.00000 -0.00476 -0.00483 1.93175 A36 1.90396 -0.00003 0.00000 0.00494 0.00505 1.90900 A37 1.96414 0.00033 0.00000 -0.00238 -0.00264 1.96149 A38 1.92305 -0.00003 0.00000 0.00028 0.00026 1.92331 A39 1.87061 -0.00026 0.00000 0.00048 0.00065 1.87127 A40 1.93275 0.00007 0.00000 -0.00300 -0.00279 1.92996 A41 1.90484 -0.00026 0.00000 0.00410 0.00404 1.90888 A42 1.86461 0.00012 0.00000 0.00088 0.00084 1.86545 A43 1.81308 0.00901 0.00000 0.05105 0.04937 1.86245 A44 2.27069 0.01510 0.00000 -0.00430 -0.00347 2.26722 A45 2.19922 -0.02412 0.00000 -0.04655 -0.04577 2.15345 A46 1.85480 0.00169 0.00000 0.00128 -0.00119 1.85361 A47 2.28119 -0.00542 0.00000 0.02117 0.02222 2.30341 A48 2.14719 0.00372 0.00000 -0.02255 -0.02141 2.12579 A49 1.92559 -0.00493 0.00000 0.00624 0.00226 1.92785 D1 -1.16757 0.00091 0.00000 0.02677 0.02690 -1.14067 D2 -2.99336 0.00010 0.00000 0.02012 0.02023 -2.97312 D3 0.62960 0.00064 0.00000 0.03194 0.03203 0.66163 D4 1.67153 0.00135 0.00000 0.06724 0.06730 1.73883 D5 -0.15426 0.00054 0.00000 0.06060 0.06063 -0.09362 D6 -2.81449 0.00107 0.00000 0.07242 0.07244 -2.74205 D7 -0.05241 0.00003 0.00000 -0.01270 -0.01270 -0.06511 D8 2.79435 0.00125 0.00000 0.05225 0.05240 2.84675 D9 -2.89147 -0.00049 0.00000 -0.05206 -0.05213 -2.94360 D10 -0.04472 0.00074 0.00000 0.01289 0.01297 -0.03174 D11 -2.91633 -0.00162 0.00000 -0.02860 -0.02785 -2.94419 D12 1.12846 -0.00208 0.00000 -0.02570 -0.02596 1.10250 D13 -0.85488 0.00050 0.00000 -0.00214 -0.00201 -0.85689 D14 -0.80333 -0.00123 0.00000 -0.02601 -0.02533 -0.82866 D15 -3.04173 -0.00168 0.00000 -0.02311 -0.02343 -3.06516 D16 1.25812 0.00090 0.00000 0.00045 0.00052 1.25864 D17 1.24359 -0.00046 0.00000 -0.02409 -0.02323 1.22035 D18 -0.99481 -0.00092 0.00000 -0.02119 -0.02134 -1.01615 D19 -2.97814 0.00166 0.00000 0.00237 0.00261 -2.97553 D20 -0.56816 -0.00024 0.00000 -0.01819 -0.01815 -0.58631 D21 -2.73454 -0.00055 0.00000 -0.01277 -0.01280 -2.74734 D22 1.52604 -0.00053 0.00000 -0.01423 -0.01430 1.51174 D23 1.23362 0.00022 0.00000 -0.00057 -0.00028 1.23335 D24 -0.93276 -0.00009 0.00000 0.00485 0.00507 -0.92769 D25 -2.95536 -0.00007 0.00000 0.00339 0.00357 -2.95179 D26 3.03856 0.00043 0.00000 -0.00565 -0.00550 3.03307 D27 0.87218 0.00012 0.00000 -0.00023 -0.00015 0.87203 D28 -1.15042 0.00014 0.00000 -0.00169 -0.00165 -1.15207 D29 1.10912 -0.00055 0.00000 0.00257 0.00223 1.11134 D30 -1.73657 -0.00167 0.00000 -0.06415 -0.06431 -1.80088 D31 2.91088 0.00020 0.00000 -0.01170 -0.01185 2.89902 D32 0.06519 -0.00092 0.00000 -0.07842 -0.07839 -0.01320 D33 -0.55873 -0.00074 0.00000 -0.01816 -0.01814 -0.57687 D34 2.87877 -0.00186 0.00000 -0.08487 -0.08467 2.79409 D35 -0.86577 0.00031 0.00000 -0.00483 -0.00517 -0.87094 D36 -3.12561 0.00056 0.00000 0.01074 0.01097 -3.11464 D37 1.06070 -0.00006 0.00000 0.01058 0.00997 1.07067 D38 -2.97847 -0.00006 0.00000 -0.00136 -0.00153 -2.98000 D39 1.04488 0.00018 0.00000 0.01421 0.01460 1.05948 D40 -1.05200 -0.00043 0.00000 0.01405 0.01360 -1.03840 D41 1.25653 -0.00073 0.00000 -0.00952 -0.00965 1.24689 D42 -1.00330 -0.00048 0.00000 0.00605 0.00649 -0.99681 D43 -3.10018 -0.00110 0.00000 0.00589 0.00548 -3.09469 D44 2.71872 0.00096 0.00000 0.01596 0.01590 2.73462 D45 -1.54115 0.00089 0.00000 0.01929 0.01924 -1.52191 D46 0.55196 0.00075 0.00000 0.02637 0.02633 0.57830 D47 0.99928 0.00002 0.00000 -0.00513 -0.00496 0.99432 D48 3.02259 -0.00004 0.00000 -0.00180 -0.00162 3.02097 D49 -1.16748 -0.00018 0.00000 0.00527 0.00547 -1.16201 D50 -0.74285 -0.00005 0.00000 0.00795 0.00796 -0.73490 D51 1.28046 -0.00012 0.00000 0.01128 0.01130 1.29176 D52 -2.90961 -0.00026 0.00000 0.01836 0.01839 -2.89122 D53 -0.14490 0.00063 0.00000 0.01525 0.01547 -0.12943 D54 1.69994 -0.00084 0.00000 -0.08353 -0.08313 1.61681 D55 -1.86541 -0.00184 0.00000 -0.01944 -0.01821 -1.88362 D56 -1.97612 0.00062 0.00000 0.06385 0.06473 -1.91139 D57 -0.13127 -0.00086 0.00000 -0.03493 -0.03387 -0.16514 D58 2.58656 -0.00185 0.00000 0.02915 0.03105 2.61761 D59 1.76705 -0.00026 0.00000 0.00467 0.00674 1.77380 D60 -2.67129 -0.00174 0.00000 -0.09411 -0.09186 -2.76315 D61 0.04655 -0.00273 0.00000 -0.03002 -0.02694 0.01960 D62 2.19549 -0.00597 0.00000 -0.09747 -0.09609 2.09940 D63 -0.94162 -0.00245 0.00000 -0.07056 -0.07036 -1.01198 D64 -2.43796 -0.00387 0.00000 -0.11433 -0.11197 -2.54993 D65 0.70811 -0.00034 0.00000 -0.08742 -0.08623 0.62188 D66 0.15696 -0.00347 0.00000 -0.06480 -0.06308 0.09388 D67 -2.98015 0.00006 0.00000 -0.03789 -0.03734 -3.01750 D68 -2.05601 0.00115 0.00000 0.04058 0.04248 -2.01353 D69 1.06441 -0.00006 0.00000 0.05046 0.05076 1.11517 D70 -0.21713 0.00369 0.00000 0.08492 0.08725 -0.12987 D71 2.90330 0.00248 0.00000 0.09480 0.09553 2.99883 D72 2.53630 0.00266 0.00000 0.14398 0.14686 2.68316 D73 -0.62646 0.00145 0.00000 0.15386 0.15513 -0.47132 D74 -0.00154 -0.00011 0.00000 -0.00886 -0.00872 -0.01026 D75 2.15947 0.00015 0.00000 -0.01250 -0.01240 2.14708 D76 -2.07583 0.00018 0.00000 -0.01070 -0.01056 -2.08639 D77 -2.15950 -0.00052 0.00000 -0.00164 -0.00159 -2.16109 D78 0.00152 -0.00026 0.00000 -0.00528 -0.00527 -0.00375 D79 2.04940 -0.00023 0.00000 -0.00348 -0.00343 2.04596 D80 2.07424 -0.00035 0.00000 -0.00007 -0.00001 2.07423 D81 -2.04793 -0.00010 0.00000 -0.00371 -0.00369 -2.05162 D82 -0.00005 -0.00007 0.00000 -0.00191 -0.00185 -0.00190 D83 0.32686 -0.00790 0.00000 -0.13466 -0.13394 0.19292 D84 -2.79472 -0.00736 0.00000 -0.14461 -0.14211 -2.93683 D85 -0.30192 0.00656 0.00000 0.12029 0.12065 -0.18127 D86 2.83562 0.00334 0.00000 0.09609 0.09827 2.93389 Item Value Threshold Converged? Maximum Force 0.025889 0.000450 NO RMS Force 0.004442 0.000300 NO Maximum Displacement 0.189989 0.001800 NO RMS Displacement 0.038874 0.001200 NO Predicted change in Energy=-1.825452D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.735041 1.965119 -0.220568 2 6 0 -4.398620 1.807207 0.103417 3 6 0 -5.493114 4.274007 0.274726 4 6 0 -6.274381 3.235811 -0.167954 5 1 0 -6.257263 1.178299 -0.727732 6 1 0 -7.204934 3.442673 -0.661273 7 6 0 -3.563031 2.883751 -1.464354 8 1 0 -2.617929 2.480886 -1.174973 9 6 0 -3.950260 4.201910 -1.385709 10 1 0 -3.436357 4.999602 -0.904043 11 1 0 -5.818648 5.281828 0.110151 12 1 0 -3.927664 0.859930 -0.082533 13 6 0 -4.436777 4.049969 1.338277 14 1 0 -3.676643 4.815231 1.274268 15 1 0 -4.911863 4.161577 2.307428 16 6 0 -3.799473 2.630815 1.234928 17 1 0 -2.725907 2.703531 1.116396 18 1 0 -3.978452 2.088331 2.156233 19 6 0 -4.925990 4.486826 -2.466589 20 6 0 -4.287839 2.298312 -2.649546 21 8 0 -4.966590 3.371618 -3.265644 22 8 0 -4.371935 1.192852 -3.056875 23 8 0 -5.599049 5.471198 -2.663861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384169 0.000000 3 C 2.373775 2.704138 0.000000 4 C 1.381418 2.373401 1.372660 0.000000 5 H 1.071922 2.130936 3.342492 2.132369 0.000000 6 H 2.130252 3.336900 2.120740 1.073352 2.455583 7 C 2.666180 2.077272 2.946596 3.025891 3.272623 8 H 3.300499 2.293248 3.685594 3.866994 3.891209 9 C 3.089697 2.855367 2.267739 2.796035 3.859717 10 H 3.867709 3.483146 2.479160 3.421574 4.752994 11 H 3.334205 3.753600 1.071803 2.114526 4.211102 12 H 2.122995 1.074110 3.772822 3.340537 2.438170 13 C 2.908966 2.560530 1.515645 2.511647 3.978573 14 H 3.820298 3.307620 2.142796 3.364939 4.888238 15 H 3.448596 3.265599 2.117161 2.973384 4.463434 16 C 2.511582 1.522375 2.547643 2.908482 3.464472 17 H 3.374554 2.151160 3.291236 3.811108 4.265866 18 H 2.958035 2.114149 3.257522 3.462636 3.786607 19 C 3.472489 3.750121 2.807442 2.943963 3.967652 20 C 2.846989 2.798617 3.729266 3.314144 2.970930 21 O 3.441111 3.757731 3.691308 3.365181 3.594089 22 O 3.240230 3.219564 4.674411 4.017318 2.996595 23 O 4.275602 4.745913 3.174868 3.417979 4.755084 6 7 8 9 10 6 H 0.000000 7 C 3.771046 0.000000 8 H 4.714821 1.067361 0.000000 9 C 3.419671 1.376109 2.186650 0.000000 10 H 4.084744 2.192447 2.662172 1.064149 0.000000 11 H 2.428863 3.649335 4.443132 2.625775 2.604525 12 H 4.212601 2.477546 2.352941 3.587145 4.248900 13 C 3.468385 3.158835 3.476587 2.771260 2.632611 14 H 4.251949 3.353144 3.545254 2.743448 2.199266 15 H 3.819447 4.204584 4.495995 3.816486 3.632210 16 C 3.981439 2.721397 2.688150 3.059217 3.212195 17 H 4.875256 2.719104 2.304692 3.163022 3.139881 18 H 4.492524 3.730137 3.619677 4.124726 4.258480 19 C 3.089176 2.330662 3.319521 1.483755 2.218895 20 C 3.711097 1.507569 2.235240 2.309746 3.326976 21 O 3.434819 2.335089 3.268107 2.292699 3.251017 22 O 4.338950 2.459590 2.876999 3.467713 4.472285 23 O 3.271718 3.504151 4.477258 2.441981 2.827826 11 12 13 14 15 11 H 0.000000 12 H 4.813121 0.000000 13 C 2.221562 3.529057 0.000000 14 H 2.482150 4.189072 1.080522 0.000000 15 H 2.627784 4.193022 1.085088 1.737944 0.000000 16 C 3.517110 2.210921 1.559113 2.188220 2.175063 17 H 4.150324 2.506096 2.188425 2.321227 2.884936 18 H 4.215590 2.554138 2.174198 2.881828 2.278698 19 C 2.840502 4.453623 3.860982 3.957617 4.785104 20 C 4.342887 2.964494 4.358120 4.701570 5.332237 21 O 3.971259 4.185707 4.683690 4.935462 5.629046 22 O 5.370545 3.025711 5.242583 5.688924 6.154721 23 O 2.789126 5.542615 4.403167 4.431118 5.186622 16 17 18 19 20 16 C 0.000000 17 H 1.082534 0.000000 18 H 1.084032 1.740288 0.000000 19 C 4.291275 4.567088 5.293495 0.000000 20 C 3.929147 4.097091 4.820303 2.286986 0.000000 21 O 4.708089 4.966818 5.658621 1.372526 1.411477 22 O 4.562348 4.733683 5.304075 3.392002 1.181114 23 O 5.148476 5.495932 6.107654 1.208682 3.433174 21 22 23 21 O 0.000000 22 O 2.268087 0.000000 23 O 2.273848 4.468167 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861701 -0.856273 1.356349 2 6 0 1.274706 -1.367404 0.138115 3 6 0 1.237336 1.315447 0.474681 4 6 0 0.808429 0.516104 1.504867 5 1 0 0.369815 -1.494593 2.063181 6 1 0 0.248496 0.945146 2.313868 7 6 0 -0.298716 -0.692860 -1.038488 8 1 0 0.070132 -1.328079 -1.812896 9 6 0 -0.319545 0.683058 -1.048094 10 1 0 0.145803 1.332302 -1.751191 11 1 0 0.995704 2.359594 0.486194 12 1 0 1.172384 -2.420913 -0.044539 13 6 0 2.374126 0.875237 -0.425932 14 1 0 2.312510 1.383211 -1.377611 15 1 0 3.304655 1.188571 0.035971 16 6 0 2.391311 -0.670753 -0.627062 17 1 0 2.334153 -0.918215 -1.679382 18 1 0 3.329692 -1.070667 -0.260135 19 6 0 -1.472210 1.157008 -0.242946 20 6 0 -1.490117 -1.129835 -0.224620 21 8 0 -2.206885 0.045548 0.086805 22 8 0 -1.837635 -2.191079 0.160117 23 8 0 -1.766163 2.276191 0.106243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2507839 0.8857768 0.6666161 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7307474757 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.002719 0.002680 -0.009637 Ang= 1.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602905673 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003923054 -0.001713859 0.001226481 2 6 0.004834682 0.002824085 -0.005049876 3 6 0.013907192 0.004875667 -0.010718859 4 6 -0.007230528 -0.003099612 0.000932157 5 1 0.000095803 0.000197631 -0.000430296 6 1 0.000168228 -0.000313013 0.000864254 7 6 -0.003092643 -0.010401484 -0.001809949 8 1 0.002107062 0.001709479 -0.003794396 9 6 -0.014174767 0.008120512 0.011422354 10 1 0.001590699 0.000113900 -0.001944787 11 1 -0.001427893 0.000944429 0.001409841 12 1 -0.001488592 -0.001291501 0.000904194 13 6 -0.001129751 -0.000816414 0.000918351 14 1 -0.000205194 0.000609900 0.001163749 15 1 -0.000861596 -0.000981016 -0.000145703 16 6 0.000312223 -0.000572964 -0.000437897 17 1 0.000233104 -0.000496512 0.000207724 18 1 -0.000644861 0.000299268 0.000199094 19 6 -0.002708288 0.031108951 0.003438639 20 6 0.004433947 0.020329395 0.001993431 21 8 -0.008814884 -0.018296846 0.005178655 22 8 0.002797593 -0.012924170 -0.005475020 23 8 0.015221518 -0.020225826 -0.000052141 ------------------------------------------------------------------- Cartesian Forces: Max 0.031108951 RMS 0.007367417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024939912 RMS 0.003074051 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 --- -0.14156 -0.01201 -0.00220 0.00098 0.00861 Eigenvalues --- 0.01473 0.01710 0.01966 0.02070 0.02470 Eigenvalues --- 0.02831 0.03111 0.03193 0.03424 0.03529 Eigenvalues --- 0.03977 0.04221 0.04726 0.04774 0.05176 Eigenvalues --- 0.05563 0.05771 0.05820 0.06682 0.07481 Eigenvalues --- 0.07617 0.08554 0.09208 0.09267 0.09776 Eigenvalues --- 0.09810 0.10871 0.11110 0.11461 0.12512 Eigenvalues --- 0.13571 0.16401 0.17499 0.18464 0.21579 Eigenvalues --- 0.23914 0.26835 0.28051 0.28770 0.29350 Eigenvalues --- 0.29511 0.29655 0.29878 0.30022 0.30126 Eigenvalues --- 0.30303 0.30390 0.30671 0.31053 0.32336 Eigenvalues --- 0.32706 0.36942 0.42003 0.47177 0.51274 Eigenvalues --- 0.61209 0.64513 0.87029 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 0.59541 0.55366 0.24134 -0.17654 -0.17118 R23 R13 D58 D55 D71 1 0.14032 -0.10519 0.09681 0.08962 -0.08877 RFO step: Lambda0=1.142320196D-03 Lambda=-1.98892811D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.04509568 RMS(Int)= 0.00300987 Iteration 2 RMS(Cart)= 0.00288693 RMS(Int)= 0.00110993 Iteration 3 RMS(Cart)= 0.00001508 RMS(Int)= 0.00110984 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00110984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61570 0.00400 0.00000 -0.01207 -0.01248 2.60322 R2 2.61050 0.00140 0.00000 0.03013 0.02958 2.64008 R3 2.02564 0.00001 0.00000 -0.00002 -0.00002 2.02561 R4 3.92548 -0.00195 0.00000 0.13984 0.13947 4.06495 R5 2.02977 0.00033 0.00000 0.00091 0.00091 2.03069 R6 2.87687 0.00022 0.00000 -0.00092 -0.00068 2.87619 R7 2.59395 0.00673 0.00000 0.01492 0.01480 2.60875 R8 4.28541 -0.00761 0.00000 -0.07816 -0.07782 4.20758 R9 2.02541 0.00111 0.00000 0.00339 0.00339 2.02881 R10 2.86415 0.00001 0.00000 0.00377 0.00400 2.86815 R11 2.02834 -0.00060 0.00000 -0.00110 -0.00110 2.02724 R12 2.01702 0.00019 0.00000 -0.00230 -0.00230 2.01472 R13 2.60047 0.00711 0.00000 0.00118 0.00111 2.60158 R14 2.84889 -0.00578 0.00000 0.02381 0.02364 2.87254 R15 2.01095 -0.00003 0.00000 0.00118 0.00118 2.01213 R16 2.80389 -0.00496 0.00000 -0.07715 -0.07704 2.72685 R17 2.04189 0.00022 0.00000 0.00105 0.00105 2.04294 R18 2.05052 0.00015 0.00000 -0.00087 -0.00087 2.04965 R19 2.94630 0.00095 0.00000 0.00382 0.00443 2.95072 R20 2.04569 0.00018 0.00000 -0.00050 -0.00050 2.04520 R21 2.04852 0.00013 0.00000 0.00089 0.00089 2.04942 R22 2.59370 0.01097 0.00000 0.10374 0.10393 2.69763 R23 2.28408 -0.02494 0.00000 -0.01221 -0.01221 2.27187 R24 2.66730 -0.00704 0.00000 -0.12725 -0.12739 2.53991 R25 2.23198 0.01379 0.00000 0.01635 0.01635 2.24833 A1 2.06347 -0.00032 0.00000 -0.00147 -0.00149 2.06198 A2 2.09137 0.00030 0.00000 0.01159 0.01137 2.10275 A3 2.09787 -0.00001 0.00000 -0.00183 -0.00219 2.09568 A4 1.72399 0.00086 0.00000 -0.00019 0.00008 1.72407 A5 2.07536 -0.00017 0.00000 -0.00276 -0.00310 2.07227 A6 2.08545 -0.00085 0.00000 0.00424 0.00408 2.08954 A7 1.72139 0.00081 0.00000 0.01116 0.01139 1.73278 A8 1.69337 -0.00020 0.00000 -0.02675 -0.02719 1.66618 A9 2.01887 0.00031 0.00000 0.00604 0.00639 2.02526 A10 1.69819 0.00110 0.00000 0.02615 0.02702 1.72522 A11 2.08151 -0.00014 0.00000 -0.00153 -0.00202 2.07949 A12 2.10736 -0.00141 0.00000 -0.01718 -0.01782 2.08954 A13 1.69522 0.00051 0.00000 -0.01403 -0.01425 1.68097 A14 1.60573 0.00037 0.00000 0.02556 0.02541 1.63113 A15 2.04702 0.00091 0.00000 0.00618 0.00641 2.05343 A16 2.07805 -0.00036 0.00000 -0.00414 -0.00377 2.07428 A17 2.09238 0.00002 0.00000 -0.00145 -0.00183 2.09055 A18 2.08966 0.00028 0.00000 0.01131 0.01095 2.10061 A19 1.52673 0.00331 0.00000 0.00844 0.00817 1.53490 A20 1.91782 -0.00148 0.00000 -0.01362 -0.01312 1.90470 A21 1.77082 -0.00150 0.00000 -0.02933 -0.03007 1.74075 A22 2.20833 -0.00157 0.00000 -0.01335 -0.01357 2.19476 A23 2.08550 -0.00172 0.00000 0.01175 0.01325 2.09875 A24 1.85628 0.00271 0.00000 0.01871 0.01737 1.87365 A25 1.83770 0.00168 0.00000 0.01837 0.01677 1.85447 A26 1.54410 0.00105 0.00000 -0.04677 -0.04670 1.49741 A27 1.65076 0.00005 0.00000 0.00296 0.00476 1.65552 A28 2.22435 -0.00047 0.00000 0.00709 0.00787 2.23222 A29 1.90430 -0.00204 0.00000 0.00481 0.00359 1.90789 A30 2.09828 0.00157 0.00000 -0.00148 -0.00158 2.09671 A31 1.92201 0.00002 0.00000 0.00405 0.00395 1.92596 A32 1.88219 -0.00030 0.00000 -0.00429 -0.00414 1.87805 A33 1.95295 0.00037 0.00000 0.00428 0.00417 1.95712 A34 1.86301 0.00007 0.00000 -0.00223 -0.00224 1.86077 A35 1.93175 -0.00005 0.00000 0.00189 0.00206 1.93382 A36 1.90900 -0.00013 0.00000 -0.00426 -0.00441 1.90460 A37 1.96149 0.00110 0.00000 0.00017 0.00005 1.96154 A38 1.92331 -0.00002 0.00000 0.00548 0.00562 1.92893 A39 1.87127 -0.00067 0.00000 -0.00328 -0.00336 1.86790 A40 1.92996 -0.00042 0.00000 0.00066 0.00068 1.93064 A41 1.90888 -0.00027 0.00000 -0.00237 -0.00234 1.90654 A42 1.86545 0.00023 0.00000 -0.00093 -0.00094 1.86451 A43 1.86245 -0.00172 0.00000 -0.02121 -0.02424 1.83821 A44 2.26722 0.00401 0.00000 0.08716 0.08855 2.35577 A45 2.15345 -0.00231 0.00000 -0.06612 -0.06453 2.08892 A46 1.85361 0.00047 0.00000 -0.01471 -0.01823 1.83537 A47 2.30341 -0.00219 0.00000 -0.03764 -0.03585 2.26755 A48 2.12579 0.00169 0.00000 0.05228 0.05399 2.17978 A49 1.92785 0.00174 0.00000 0.04578 0.04108 1.96892 D1 -1.14067 0.00059 0.00000 0.02227 0.02269 -1.11798 D2 -2.97312 -0.00084 0.00000 0.01003 0.01013 -2.96299 D3 0.66163 0.00063 0.00000 -0.00831 -0.00831 0.65332 D4 1.73883 0.00045 0.00000 0.05685 0.05727 1.79610 D5 -0.09362 -0.00098 0.00000 0.04461 0.04471 -0.04891 D6 -2.74205 0.00049 0.00000 0.02627 0.02627 -2.71578 D7 -0.06511 0.00045 0.00000 0.02616 0.02628 -0.03883 D8 2.84675 0.00019 0.00000 0.05568 0.05553 2.90228 D9 -2.94360 0.00054 0.00000 -0.01063 -0.01027 -2.95387 D10 -0.03174 0.00028 0.00000 0.01888 0.01899 -0.01276 D11 -2.94419 -0.00068 0.00000 -0.05300 -0.05310 -2.99729 D12 1.10250 -0.00005 0.00000 -0.03897 -0.03886 1.06364 D13 -0.85689 -0.00184 0.00000 -0.04112 -0.03988 -0.89676 D14 -0.82866 -0.00040 0.00000 -0.05291 -0.05319 -0.88185 D15 -3.06516 0.00023 0.00000 -0.03887 -0.03894 -3.10410 D16 1.25864 -0.00157 0.00000 -0.04102 -0.03996 1.21868 D17 1.22035 0.00005 0.00000 -0.05052 -0.05063 1.16973 D18 -1.01615 0.00068 0.00000 -0.03648 -0.03638 -1.05253 D19 -2.97553 -0.00112 0.00000 -0.03863 -0.03740 -3.01294 D20 -0.58631 -0.00109 0.00000 0.00235 0.00240 -0.58391 D21 -2.74734 -0.00133 0.00000 -0.00271 -0.00272 -2.75007 D22 1.51174 -0.00121 0.00000 -0.00264 -0.00266 1.50908 D23 1.23335 -0.00043 0.00000 -0.01317 -0.01312 1.22023 D24 -0.92769 -0.00067 0.00000 -0.01822 -0.01824 -0.94594 D25 -2.95179 -0.00055 0.00000 -0.01816 -0.01818 -2.96998 D26 3.03307 0.00045 0.00000 -0.01303 -0.01299 3.02008 D27 0.87203 0.00022 0.00000 -0.01808 -0.01811 0.85392 D28 -1.15207 0.00034 0.00000 -0.01802 -0.01805 -1.17012 D29 1.11134 -0.00068 0.00000 0.00856 0.00829 1.11964 D30 -1.80088 -0.00038 0.00000 -0.01920 -0.01941 -1.82029 D31 2.89902 0.00054 0.00000 0.00744 0.00729 2.90631 D32 -0.01320 0.00084 0.00000 -0.02033 -0.02041 -0.03361 D33 -0.57687 -0.00150 0.00000 -0.03424 -0.03411 -0.61098 D34 2.79409 -0.00121 0.00000 -0.06200 -0.06181 2.73228 D35 -0.87094 0.00043 0.00000 -0.02727 -0.02764 -0.89857 D36 -3.11464 0.00028 0.00000 -0.02276 -0.02362 -3.13825 D37 1.07067 -0.00138 0.00000 -0.01771 -0.01889 1.05178 D38 -2.98000 0.00022 0.00000 -0.02836 -0.02819 -3.00820 D39 1.05948 0.00007 0.00000 -0.02384 -0.02417 1.03531 D40 -1.03840 -0.00159 0.00000 -0.01879 -0.01944 -1.05784 D41 1.24689 -0.00081 0.00000 -0.03723 -0.03707 1.20982 D42 -0.99681 -0.00096 0.00000 -0.03271 -0.03304 -1.02986 D43 -3.09469 -0.00262 0.00000 -0.02767 -0.02831 -3.12301 D44 2.73462 0.00173 0.00000 0.03789 0.03788 2.77250 D45 -1.52191 0.00165 0.00000 0.03498 0.03498 -1.48693 D46 0.57830 0.00151 0.00000 0.02950 0.02934 0.60763 D47 0.99432 0.00042 0.00000 -0.00596 -0.00615 0.98817 D48 3.02097 0.00034 0.00000 -0.00887 -0.00905 3.01192 D49 -1.16201 0.00020 0.00000 -0.01435 -0.01469 -1.17670 D50 -0.73490 -0.00046 0.00000 -0.00431 -0.00438 -0.73928 D51 1.29176 -0.00054 0.00000 -0.00722 -0.00728 1.28448 D52 -2.89122 -0.00068 0.00000 -0.01270 -0.01292 -2.90414 D53 -0.12943 0.00009 0.00000 0.04027 0.04007 -0.08936 D54 1.61681 0.00267 0.00000 -0.00363 -0.00486 1.61195 D55 -1.88362 0.00005 0.00000 0.02793 0.02662 -1.85701 D56 -1.91139 -0.00232 0.00000 0.04728 0.04688 -1.86450 D57 -0.16514 0.00025 0.00000 0.00339 0.00195 -0.16319 D58 2.61761 -0.00236 0.00000 0.03494 0.03343 2.65104 D59 1.77380 -0.00096 0.00000 0.00969 0.00809 1.78188 D60 -2.76315 0.00161 0.00000 -0.03420 -0.03684 -2.79999 D61 0.01960 -0.00100 0.00000 -0.00265 -0.00537 0.01424 D62 2.09940 -0.00319 0.00000 -0.10538 -0.10627 1.99313 D63 -1.01198 -0.00208 0.00000 -0.10361 -0.10402 -1.11600 D64 -2.54993 -0.00058 0.00000 -0.10965 -0.11137 -2.66130 D65 0.62188 0.00053 0.00000 -0.10789 -0.10912 0.51276 D66 0.09388 -0.00191 0.00000 -0.08484 -0.08525 0.00863 D67 -3.01750 -0.00079 0.00000 -0.08307 -0.08300 -3.10050 D68 -2.01353 0.00316 0.00000 0.08107 0.07856 -1.93497 D69 1.11517 0.00088 0.00000 0.06492 0.06413 1.17930 D70 -0.12987 0.00459 0.00000 0.10294 0.09926 -0.03061 D71 2.99883 0.00230 0.00000 0.08679 0.08484 3.08366 D72 2.68316 0.00178 0.00000 0.13376 0.13005 2.81322 D73 -0.47132 -0.00051 0.00000 0.11761 0.11563 -0.35570 D74 -0.01026 -0.00042 0.00000 -0.01717 -0.01735 -0.02761 D75 2.14708 0.00005 0.00000 -0.00941 -0.00947 2.13760 D76 -2.08639 -0.00009 0.00000 -0.01159 -0.01163 -2.09803 D77 -2.16109 -0.00067 0.00000 -0.02684 -0.02700 -2.18809 D78 -0.00375 -0.00021 0.00000 -0.01908 -0.01912 -0.02288 D79 2.04596 -0.00035 0.00000 -0.02126 -0.02128 2.02468 D80 2.07423 -0.00065 0.00000 -0.02264 -0.02281 2.05142 D81 -2.05162 -0.00018 0.00000 -0.01488 -0.01493 -2.06655 D82 -0.00190 -0.00032 0.00000 -0.01706 -0.01709 -0.01900 D83 0.19292 -0.00547 0.00000 -0.15235 -0.15506 0.03786 D84 -2.93683 -0.00343 0.00000 -0.13890 -0.14466 -3.08148 D85 -0.18127 0.00492 0.00000 0.15338 0.15226 -0.02901 D86 2.93389 0.00386 0.00000 0.15008 0.14834 3.08223 Item Value Threshold Converged? Maximum Force 0.024940 0.000450 NO RMS Force 0.003074 0.000300 NO Maximum Displacement 0.286973 0.001800 NO RMS Displacement 0.045372 0.001200 NO Predicted change in Energy=-1.043698D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.755385 1.965442 -0.214162 2 6 0 -4.428030 1.786392 0.107954 3 6 0 -5.460119 4.291325 0.256702 4 6 0 -6.277846 3.259999 -0.159758 5 1 0 -6.309032 1.182446 -0.693102 6 1 0 -7.229106 3.469967 -0.609034 7 6 0 -3.545970 2.927334 -1.488090 8 1 0 -2.596171 2.556274 -1.176872 9 6 0 -3.968598 4.234278 -1.395469 10 1 0 -3.493075 5.041080 -0.888825 11 1 0 -5.774716 5.305260 0.096764 12 1 0 -3.972856 0.832985 -0.088466 13 6 0 -4.417368 4.038322 1.330136 14 1 0 -3.641413 4.789713 1.285015 15 1 0 -4.903532 4.152003 2.293019 16 6 0 -3.807141 2.604449 1.231255 17 1 0 -2.732372 2.654893 1.114480 18 1 0 -3.997804 2.070449 2.155724 19 6 0 -4.930630 4.499776 -2.437685 20 6 0 -4.260319 2.302945 -2.675730 21 8 0 -5.024829 3.285495 -3.182311 22 8 0 -4.220075 1.188909 -3.091477 23 8 0 -5.611371 5.441547 -2.745897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377567 0.000000 3 C 2.391366 2.713304 0.000000 4 C 1.397070 2.380128 1.380490 0.000000 5 H 1.071909 2.131809 3.359748 2.145146 0.000000 6 H 2.142749 3.345822 2.133880 1.072767 2.467054 7 C 2.725738 2.151078 2.927240 3.055860 3.363206 8 H 3.355075 2.366264 3.642490 3.883875 3.988329 9 C 3.120211 2.909210 2.226557 2.794429 3.909556 10 H 3.877211 3.529971 2.396586 3.385076 4.780896 11 H 3.354316 3.767773 1.073599 2.121800 4.231663 12 H 2.115578 1.074593 3.780371 3.347904 2.438325 13 C 2.910667 2.562231 1.517761 2.507379 3.978431 14 H 3.833135 3.320267 2.147908 3.373156 4.903215 15 H 3.434045 3.255261 2.115605 2.949665 4.439664 16 C 2.508629 1.522013 2.554924 2.910163 3.461892 17 H 3.373314 2.154679 3.294586 3.815786 4.269420 18 H 2.952368 2.111668 3.267559 3.460503 3.774405 19 C 3.470897 3.754376 2.753822 2.922498 3.993525 20 C 2.899733 2.836169 3.740632 3.363998 3.063259 21 O 3.329589 3.664605 3.609430 3.272084 3.502592 22 O 3.352480 3.261379 4.730010 4.137489 3.180564 23 O 4.302759 4.785909 3.218926 3.448399 4.779188 6 7 8 9 10 6 H 0.000000 7 C 3.825269 0.000000 8 H 4.756192 1.066142 0.000000 9 C 3.439995 1.376697 2.178770 0.000000 10 H 4.062586 2.197688 2.657379 1.064771 0.000000 11 H 2.445751 3.624031 4.391152 2.576009 2.499412 12 H 4.222301 2.554893 2.459596 3.643771 4.310316 13 C 3.462553 3.152146 3.434868 2.769244 2.604540 14 H 4.266227 3.341807 3.484490 2.756910 2.193347 15 H 3.780922 4.199949 4.462108 3.806023 3.592210 16 C 3.980656 2.750873 2.695894 3.095495 3.245080 17 H 4.884205 2.740353 2.297514 3.212873 3.207146 18 H 4.477035 3.770382 3.647848 4.158603 4.283535 19 C 3.112469 2.300345 3.288852 1.442986 2.181408 20 C 3.800904 1.520081 2.253916 2.335427 3.358433 21 O 3.393321 2.277211 3.232944 2.282241 3.269317 22 O 4.518851 2.459145 2.858752 3.494848 4.496602 23 O 3.327218 3.488442 4.458483 2.445375 2.845394 11 12 13 14 15 11 H 0.000000 12 H 4.825168 0.000000 13 C 2.229065 3.533300 0.000000 14 H 2.495739 4.201429 1.081079 0.000000 15 H 2.629163 4.189691 1.084630 1.736574 0.000000 16 C 3.528852 2.215222 1.561456 2.192199 2.173554 17 H 4.161256 2.511021 2.190798 2.326563 2.888638 18 H 4.226196 2.562874 2.174892 2.877420 2.274217 19 C 2.790111 4.458869 3.830516 3.950271 4.743547 20 C 4.358212 2.989540 4.368428 4.717474 5.340524 21 O 3.923533 4.085747 4.614969 4.912588 5.544799 22 O 5.433795 3.034118 5.263909 5.696870 6.183837 23 O 2.850609 5.566464 4.473111 4.533638 5.249250 16 17 18 19 20 16 C 0.000000 17 H 1.082271 0.000000 18 H 1.084505 1.739851 0.000000 19 C 4.279674 4.566597 5.279318 0.000000 20 C 3.944719 4.101729 4.844162 2.309122 0.000000 21 O 4.628839 4.910747 5.570075 1.427522 1.344063 22 O 4.567306 4.696003 5.325376 3.448793 1.189766 23 O 5.207889 5.563865 6.163910 1.202222 3.417761 21 22 23 21 O 0.000000 22 O 2.247566 0.000000 23 O 2.276632 4.487768 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875987 -0.818696 1.392362 2 6 0 1.275818 -1.375259 0.197346 3 6 0 1.235364 1.329739 0.405598 4 6 0 0.833242 0.574380 1.488872 5 1 0 0.411880 -1.423808 2.145644 6 1 0 0.324480 1.036023 2.312812 7 6 0 -0.331484 -0.671264 -1.046884 8 1 0 0.048225 -1.294656 -1.823971 9 6 0 -0.331601 0.705433 -1.047818 10 1 0 0.154789 1.359039 -1.733355 11 1 0 1.004820 2.378084 0.384676 12 1 0 1.155041 -2.433414 0.054273 13 6 0 2.373606 0.841165 -0.471499 14 1 0 2.328379 1.312579 -1.443330 15 1 0 3.302393 1.163502 -0.013378 16 6 0 2.384076 -0.714135 -0.609625 17 1 0 2.320743 -1.004754 -1.650220 18 1 0 3.324857 -1.100016 -0.232560 19 6 0 -1.435195 1.183138 -0.250266 20 6 0 -1.519207 -1.124160 -0.213311 21 8 0 -2.117100 0.009443 0.191623 22 8 0 -1.871583 -2.221907 0.080500 23 8 0 -1.828723 2.265636 0.094221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2391790 0.8845434 0.6643195 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.8514449740 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005448 -0.002993 0.000464 Ang= 0.71 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.604355574 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007081182 0.011655297 0.001657511 2 6 0.007492708 0.002392067 -0.005467581 3 6 0.001338016 -0.004129439 -0.007524800 4 6 0.000011370 -0.006227453 0.004165703 5 1 0.000785575 0.000632717 -0.001696614 6 1 0.001391045 0.000530919 -0.001412495 7 6 0.001304029 -0.013430674 -0.001001751 8 1 0.000966483 0.000042512 -0.001466435 9 6 0.000811124 0.002381669 0.022209706 10 1 0.004595500 -0.000840651 -0.003799633 11 1 -0.001459840 0.000045834 0.002857164 12 1 -0.000203799 0.000054614 0.000219958 13 6 0.000443552 -0.000164427 -0.000495907 14 1 0.000290820 0.000249875 0.000644161 15 1 -0.001273738 -0.000529468 -0.000461958 16 6 -0.000209061 0.000427553 -0.000872710 17 1 -0.000111881 -0.000635118 -0.000127853 18 1 -0.000523260 0.000659234 0.000217463 19 6 -0.024097536 0.003111379 -0.029938622 20 6 0.021955141 0.002995593 0.026644822 21 8 -0.024705583 0.020279670 -0.008105373 22 8 0.001065890 -0.005837443 -0.004933905 23 8 0.017214626 -0.013664260 0.008689149 ------------------------------------------------------------------- Cartesian Forces: Max 0.029938622 RMS 0.008969379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025426339 RMS 0.003870653 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 --- -0.14070 -0.00862 -0.00513 0.00090 0.00915 Eigenvalues --- 0.01561 0.01713 0.01987 0.02197 0.02542 Eigenvalues --- 0.02843 0.03130 0.03340 0.03435 0.03524 Eigenvalues --- 0.03960 0.04228 0.04748 0.04766 0.05257 Eigenvalues --- 0.05614 0.05767 0.06151 0.07310 0.07420 Eigenvalues --- 0.08496 0.09030 0.09208 0.09638 0.09782 Eigenvalues --- 0.10147 0.10861 0.11440 0.11976 0.12877 Eigenvalues --- 0.13601 0.16463 0.17711 0.18954 0.21596 Eigenvalues --- 0.23770 0.26765 0.27949 0.28770 0.29373 Eigenvalues --- 0.29575 0.29677 0.29936 0.30026 0.30123 Eigenvalues --- 0.30320 0.30411 0.30735 0.31142 0.32203 Eigenvalues --- 0.32756 0.36943 0.42046 0.47107 0.51095 Eigenvalues --- 0.60760 0.64433 0.86871 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 -0.58758 -0.55986 -0.23793 0.17720 0.17050 R23 R13 D58 D71 A27 1 -0.13724 0.10565 -0.09422 0.09127 0.09004 RFO step: Lambda0=4.343593150D-04 Lambda=-2.08173176D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.04703726 RMS(Int)= 0.00620214 Iteration 2 RMS(Cart)= 0.00561812 RMS(Int)= 0.00120914 Iteration 3 RMS(Cart)= 0.00008937 RMS(Int)= 0.00120650 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00120650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60322 0.00498 0.00000 0.01370 0.01364 2.61687 R2 2.64008 -0.00852 0.00000 -0.01527 -0.01562 2.62445 R3 2.02561 -0.00011 0.00000 -0.00018 -0.00018 2.02543 R4 4.06495 -0.00723 0.00000 -0.02312 -0.02228 4.04266 R5 2.03069 -0.00017 0.00000 -0.00074 -0.00074 2.02995 R6 2.87619 -0.00145 0.00000 -0.00028 -0.00026 2.87593 R7 2.60875 -0.00279 0.00000 -0.00155 -0.00183 2.60691 R8 4.20758 -0.00223 0.00000 0.01722 0.01663 4.22421 R9 2.02881 0.00005 0.00000 0.00050 0.00050 2.02931 R10 2.86815 -0.00028 0.00000 0.00672 0.00666 2.87481 R11 2.02724 -0.00054 0.00000 -0.00251 -0.00251 2.02472 R12 2.01472 0.00042 0.00000 -0.00265 -0.00265 2.01207 R13 2.60158 0.00083 0.00000 -0.01153 -0.01095 2.59063 R14 2.87254 -0.01098 0.00000 -0.05335 -0.05378 2.81876 R15 2.01213 -0.00039 0.00000 -0.00310 -0.00310 2.00903 R16 2.72685 0.01823 0.00000 0.07199 0.07259 2.79944 R17 2.04294 0.00036 0.00000 0.00081 0.00081 2.04375 R18 2.04965 0.00011 0.00000 -0.00027 -0.00027 2.04938 R19 2.95072 -0.00067 0.00000 0.00635 0.00632 2.95704 R20 2.04520 -0.00013 0.00000 -0.00088 -0.00088 2.04432 R21 2.04942 -0.00005 0.00000 0.00041 0.00041 2.04983 R22 2.69763 -0.00999 0.00000 -0.12047 -0.11996 2.57767 R23 2.27187 -0.02268 0.00000 -0.04427 -0.04427 2.22760 R24 2.53991 0.02543 0.00000 0.11788 0.11707 2.65698 R25 2.24833 0.00723 0.00000 0.02449 0.02449 2.27282 A1 2.06198 0.00208 0.00000 0.00844 0.00841 2.07039 A2 2.10275 -0.00125 0.00000 -0.00161 -0.00190 2.10085 A3 2.09568 -0.00089 0.00000 0.00045 0.00018 2.09586 A4 1.72407 -0.00087 0.00000 0.01105 0.01143 1.73550 A5 2.07227 0.00110 0.00000 -0.00708 -0.00720 2.06506 A6 2.08954 -0.00171 0.00000 -0.00844 -0.00848 2.08106 A7 1.73278 -0.00076 0.00000 -0.00251 -0.00275 1.73003 A8 1.66618 0.00190 0.00000 -0.00700 -0.00689 1.65929 A9 2.02526 0.00048 0.00000 0.01477 0.01486 2.04012 A10 1.72522 -0.00028 0.00000 0.02117 0.02124 1.74645 A11 2.07949 -0.00051 0.00000 -0.00025 -0.00084 2.07865 A12 2.08954 0.00059 0.00000 -0.01611 -0.01633 2.07321 A13 1.68097 0.00143 0.00000 0.00581 0.00614 1.68710 A14 1.63113 -0.00006 0.00000 0.01798 0.01779 1.64892 A15 2.05343 -0.00048 0.00000 -0.00030 -0.00065 2.05278 A16 2.07428 -0.00033 0.00000 -0.00678 -0.00703 2.06726 A17 2.09055 0.00056 0.00000 0.00552 0.00535 2.09590 A18 2.10061 -0.00042 0.00000 0.00754 0.00740 2.10801 A19 1.53490 0.00177 0.00000 0.01147 0.00931 1.54421 A20 1.90470 -0.00080 0.00000 0.03450 0.03295 1.93765 A21 1.74075 -0.00074 0.00000 -0.07323 -0.07071 1.67004 A22 2.19476 0.00077 0.00000 0.03907 0.03967 2.23443 A23 2.09875 0.00050 0.00000 -0.01266 -0.01273 2.08602 A24 1.87365 -0.00142 0.00000 -0.01629 -0.01765 1.85601 A25 1.85447 0.00040 0.00000 -0.03039 -0.02922 1.82526 A26 1.49741 0.00278 0.00000 0.03080 0.03059 1.52800 A27 1.65552 -0.00103 0.00000 -0.04438 -0.04567 1.60985 A28 2.23222 -0.00185 0.00000 -0.01144 -0.01120 2.22102 A29 1.90789 -0.00009 0.00000 0.00720 0.00468 1.91256 A30 2.09671 0.00119 0.00000 0.01723 0.01875 2.11545 A31 1.92596 0.00073 0.00000 0.01054 0.01070 1.93666 A32 1.87805 -0.00120 0.00000 -0.01187 -0.01190 1.86615 A33 1.95712 0.00024 0.00000 0.00419 0.00387 1.96099 A34 1.86077 0.00024 0.00000 -0.00213 -0.00213 1.85864 A35 1.93382 -0.00037 0.00000 0.00338 0.00323 1.93705 A36 1.90460 0.00033 0.00000 -0.00515 -0.00494 1.89966 A37 1.96154 -0.00105 0.00000 -0.01010 -0.01028 1.95127 A38 1.92893 -0.00023 0.00000 0.00367 0.00363 1.93256 A39 1.86790 0.00083 0.00000 0.00356 0.00367 1.87158 A40 1.93064 0.00121 0.00000 0.00798 0.00817 1.93881 A41 1.90654 -0.00068 0.00000 -0.00473 -0.00481 1.90173 A42 1.86451 -0.00006 0.00000 -0.00021 -0.00024 1.86427 A43 1.83821 0.00327 0.00000 0.01376 0.01052 1.84873 A44 2.35577 -0.00849 0.00000 -0.11089 -0.10985 2.24592 A45 2.08892 0.00521 0.00000 0.09829 0.09932 2.18824 A46 1.83537 0.00805 0.00000 0.02164 0.01705 1.85243 A47 2.26755 -0.00244 0.00000 0.04655 0.04877 2.31633 A48 2.17978 -0.00563 0.00000 -0.06844 -0.06604 2.11374 A49 1.96892 -0.00971 0.00000 -0.01976 -0.02575 1.94318 D1 -1.11798 -0.00129 0.00000 0.01719 0.01702 -1.10095 D2 -2.96299 -0.00021 0.00000 0.01561 0.01561 -2.94738 D3 0.65332 -0.00004 0.00000 0.01337 0.01349 0.66681 D4 1.79610 -0.00170 0.00000 0.05307 0.05291 1.84902 D5 -0.04891 -0.00061 0.00000 0.05149 0.05150 0.00259 D6 -2.71578 -0.00045 0.00000 0.04925 0.04938 -2.66640 D7 -0.03883 0.00037 0.00000 0.01024 0.01031 -0.02852 D8 2.90228 -0.00079 0.00000 0.04618 0.04614 2.94842 D9 -2.95387 0.00082 0.00000 -0.02521 -0.02519 -2.97906 D10 -0.01276 -0.00033 0.00000 0.01074 0.01064 -0.00211 D11 -2.99729 -0.00072 0.00000 0.01998 0.02046 -2.97683 D12 1.06364 -0.00211 0.00000 -0.03452 -0.03554 1.02810 D13 -0.89676 0.00005 0.00000 0.00483 0.00591 -0.89085 D14 -0.88185 -0.00003 0.00000 0.01497 0.01536 -0.86649 D15 -3.10410 -0.00142 0.00000 -0.03952 -0.04064 3.13844 D16 1.21868 0.00074 0.00000 -0.00017 0.00081 1.21949 D17 1.16973 0.00077 0.00000 0.02809 0.02855 1.19828 D18 -1.05253 -0.00062 0.00000 -0.02641 -0.02744 -1.07998 D19 -3.01294 0.00154 0.00000 0.01294 0.01401 -2.99893 D20 -0.58391 0.00077 0.00000 0.00032 0.00021 -0.58370 D21 -2.75007 0.00012 0.00000 -0.00547 -0.00564 -2.75571 D22 1.50908 -0.00016 0.00000 -0.00915 -0.00936 1.49972 D23 1.22023 0.00050 0.00000 0.00706 0.00748 1.22770 D24 -0.94594 -0.00014 0.00000 0.00127 0.00163 -0.94430 D25 -2.96998 -0.00042 0.00000 -0.00241 -0.00209 -2.97206 D26 3.02008 0.00075 0.00000 0.00368 0.00380 3.02388 D27 0.85392 0.00010 0.00000 -0.00211 -0.00204 0.85187 D28 -1.17012 -0.00017 0.00000 -0.00579 -0.00576 -1.17589 D29 1.11964 -0.00076 0.00000 -0.00744 -0.00791 1.11173 D30 -1.82029 0.00028 0.00000 -0.04334 -0.04374 -1.86403 D31 2.90631 0.00061 0.00000 0.01215 0.01205 2.91836 D32 -0.03361 0.00166 0.00000 -0.02375 -0.02378 -0.05739 D33 -0.61098 -0.00067 0.00000 -0.03738 -0.03718 -0.64815 D34 2.73228 0.00037 0.00000 -0.07328 -0.07301 2.65928 D35 -0.89857 -0.00087 0.00000 -0.01845 -0.01850 -0.91708 D36 -3.13825 0.00015 0.00000 -0.01194 -0.01193 3.13300 D37 1.05178 -0.00124 0.00000 -0.03255 -0.03330 1.01849 D38 -3.00820 -0.00063 0.00000 -0.02433 -0.02418 -3.03238 D39 1.03531 0.00039 0.00000 -0.01781 -0.01761 1.01770 D40 -1.05784 -0.00100 0.00000 -0.03843 -0.03898 -1.09682 D41 1.20982 -0.00032 0.00000 -0.02761 -0.02735 1.18247 D42 -1.02986 0.00070 0.00000 -0.02109 -0.02078 -1.05063 D43 -3.12301 -0.00069 0.00000 -0.04171 -0.04214 3.11804 D44 2.77250 0.00071 0.00000 0.06030 0.06015 2.83264 D45 -1.48693 0.00070 0.00000 0.05666 0.05649 -1.43044 D46 0.60763 0.00048 0.00000 0.04506 0.04498 0.65262 D47 0.98817 0.00096 0.00000 0.02786 0.02821 1.01637 D48 3.01192 0.00095 0.00000 0.02421 0.02455 3.03647 D49 -1.17670 0.00073 0.00000 0.01262 0.01305 -1.16365 D50 -0.73928 -0.00057 0.00000 0.01158 0.01167 -0.72760 D51 1.28448 -0.00058 0.00000 0.00793 0.00801 1.29249 D52 -2.90414 -0.00080 0.00000 -0.00366 -0.00349 -2.90763 D53 -0.08936 -0.00014 0.00000 0.02280 0.02327 -0.06609 D54 1.61195 0.00315 0.00000 0.03414 0.03551 1.64746 D55 -1.85701 0.00089 0.00000 0.08255 0.08436 -1.77265 D56 -1.86450 -0.00224 0.00000 -0.03998 -0.03987 -1.90438 D57 -0.16319 0.00105 0.00000 -0.02864 -0.02763 -0.19082 D58 2.65104 -0.00121 0.00000 0.01977 0.02121 2.67225 D59 1.78188 -0.00198 0.00000 -0.05348 -0.05201 1.72987 D60 -2.79999 0.00131 0.00000 -0.04214 -0.03977 -2.83976 D61 0.01424 -0.00095 0.00000 0.00627 0.00908 0.02332 D62 1.99313 -0.00249 0.00000 -0.11038 -0.10762 1.88550 D63 -1.11600 -0.00194 0.00000 -0.10030 -0.09910 -1.21510 D64 -2.66130 -0.00074 0.00000 -0.14301 -0.13990 -2.80120 D65 0.51276 -0.00019 0.00000 -0.13293 -0.13138 0.38138 D66 0.00863 -0.00084 0.00000 -0.11243 -0.11071 -0.10208 D67 -3.10050 -0.00029 0.00000 -0.10235 -0.10219 3.08050 D68 -1.93497 0.00199 0.00000 0.14313 0.14517 -1.78980 D69 1.17930 0.00172 0.00000 0.19894 0.19807 1.37737 D70 -0.03061 0.00199 0.00000 0.09405 0.09673 0.06612 D71 3.08366 0.00171 0.00000 0.14986 0.14963 -3.04990 D72 2.81322 -0.00071 0.00000 0.13200 0.13577 2.94898 D73 -0.35570 -0.00098 0.00000 0.18781 0.18866 -0.16703 D74 -0.02761 0.00079 0.00000 -0.02231 -0.02213 -0.04974 D75 2.13760 0.00064 0.00000 -0.01892 -0.01883 2.11877 D76 -2.09803 0.00086 0.00000 -0.01735 -0.01725 -2.11528 D77 -2.18809 -0.00006 0.00000 -0.04162 -0.04147 -2.22956 D78 -0.02288 -0.00021 0.00000 -0.03822 -0.03817 -0.06104 D79 2.02468 0.00001 0.00000 -0.03666 -0.03659 1.98809 D80 2.05142 -0.00033 0.00000 -0.03789 -0.03777 2.01364 D81 -2.06655 -0.00049 0.00000 -0.03449 -0.03448 -2.10103 D82 -0.01900 -0.00026 0.00000 -0.03292 -0.03290 -0.05189 D83 0.03786 -0.00303 0.00000 -0.17773 -0.17300 -0.13514 D84 -3.08148 -0.00255 0.00000 -0.21945 -0.21974 2.98196 D85 -0.02901 0.00226 0.00000 0.17797 0.17930 0.15029 D86 3.08223 0.00180 0.00000 0.17118 0.17449 -3.02647 Item Value Threshold Converged? Maximum Force 0.025426 0.000450 NO RMS Force 0.003871 0.000300 NO Maximum Displacement 0.314328 0.001800 NO RMS Displacement 0.047134 0.001200 NO Predicted change in Energy=-1.440217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.744489 1.974234 -0.235118 2 6 0 -4.410017 1.790727 0.086046 3 6 0 -5.448770 4.289521 0.222009 4 6 0 -6.271133 3.258209 -0.181957 5 1 0 -6.307922 1.180592 -0.683962 6 1 0 -7.240872 3.458362 -0.591251 7 6 0 -3.511748 2.949068 -1.472126 8 1 0 -2.566084 2.556761 -1.179743 9 6 0 -3.937051 4.251447 -1.424221 10 1 0 -3.457308 5.067773 -0.940791 11 1 0 -5.770395 5.303111 0.072434 12 1 0 -3.960469 0.838991 -0.128462 13 6 0 -4.432075 4.027491 1.322906 14 1 0 -3.665147 4.790000 1.330791 15 1 0 -4.959805 4.111847 2.266567 16 6 0 -3.801092 2.599061 1.222667 17 1 0 -2.725678 2.654997 1.119408 18 1 0 -4.000377 2.060358 2.142836 19 6 0 -4.973184 4.473780 -2.459374 20 6 0 -4.262233 2.303267 -2.587765 21 8 0 -5.191165 3.257896 -3.037929 22 8 0 -4.218361 1.202813 -3.071110 23 8 0 -5.502382 5.480980 -2.767681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384788 0.000000 3 C 2.378438 2.709513 0.000000 4 C 1.388801 2.385178 1.379520 0.000000 5 H 1.071814 2.137105 3.350278 2.137721 0.000000 6 H 2.137434 3.354620 2.136317 1.071437 2.463174 7 C 2.732330 2.139285 2.901545 3.061749 3.401073 8 H 3.366588 2.364132 3.643795 3.900640 4.017585 9 C 3.141098 2.925704 2.235356 2.824478 3.949577 10 H 3.911413 3.563857 2.433865 3.430446 4.827228 11 H 3.343155 3.766650 1.073863 2.120632 4.225664 12 H 2.117281 1.074201 3.774125 3.345839 2.436351 13 C 2.892358 2.556056 1.521283 2.497708 3.956154 14 H 3.834615 3.331645 2.158978 3.380230 4.906253 15 H 3.382831 3.231801 2.109709 2.905779 4.372105 16 C 2.508454 1.521874 2.563945 2.916941 3.454198 17 H 3.378076 2.156803 3.300336 3.824613 4.272994 18 H 2.950256 2.114448 3.279723 3.463502 3.753603 19 C 3.433650 3.741001 2.729459 2.889448 3.972240 20 C 2.800052 2.726500 3.639767 3.276507 3.011595 21 O 3.132045 3.538643 3.428966 3.053343 3.332191 22 O 3.311647 3.217143 4.678280 4.097038 3.172575 23 O 4.332408 4.791135 3.218804 3.495376 4.846041 6 7 8 9 10 6 H 0.000000 7 C 3.865448 0.000000 8 H 4.797171 1.064741 0.000000 9 C 3.498293 1.370900 2.193463 0.000000 10 H 4.126468 2.184992 2.675174 1.063131 0.000000 11 H 2.450690 3.609525 4.402045 2.589812 2.536214 12 H 4.223307 2.541497 2.449537 3.650259 4.335394 13 C 3.446338 3.134040 3.450829 2.800342 2.675197 14 H 4.272390 3.356919 3.535262 2.820295 2.297920 15 H 3.714490 4.174536 4.474957 3.832419 3.668574 16 C 3.982560 2.732789 2.701594 3.123281 3.300496 17 H 4.894765 2.724047 2.306776 3.238229 3.255946 18 H 4.464354 3.754533 3.652826 4.186738 4.341454 19 C 3.108596 2.331351 3.332649 1.481399 2.226388 20 C 3.767307 1.491622 2.218943 2.292375 3.317065 21 O 3.198081 2.316798 3.291731 2.272443 3.268012 22 O 4.513621 2.470922 2.853149 3.476427 4.478322 23 O 3.442409 3.471550 4.437843 2.401436 2.773192 11 12 13 14 15 11 H 0.000000 12 H 4.821261 0.000000 13 C 2.232038 3.534885 0.000000 14 H 2.505757 4.222216 1.081508 0.000000 15 H 2.624956 4.176891 1.084486 1.735427 0.000000 16 C 3.537383 2.224589 1.564800 2.197814 2.172754 17 H 4.168809 2.525819 2.199304 2.342120 2.903395 18 H 4.234971 2.579171 2.174457 2.867533 2.268131 19 C 2.780896 4.435135 3.846767 4.021977 4.739799 20 C 4.283723 2.878078 4.277282 4.679256 5.227056 21 O 3.767329 3.978783 4.492814 4.874606 5.377773 22 O 5.394731 2.976247 5.227988 5.705321 6.123970 23 O 2.858272 5.557969 4.471140 4.544266 5.245243 16 17 18 19 20 16 C 0.000000 17 H 1.081807 0.000000 18 H 1.084724 1.739499 0.000000 19 C 4.294857 4.600753 5.286898 0.000000 20 C 3.849616 4.028380 4.744065 2.287589 0.000000 21 O 4.529796 4.870889 5.449073 1.364044 1.406015 22 O 4.534329 4.679463 5.288490 3.412214 1.202724 23 O 5.207948 5.550290 6.170077 1.178794 3.415874 21 22 23 21 O 0.000000 22 O 2.273943 0.000000 23 O 2.260971 4.476995 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865927 -0.809225 1.372210 2 6 0 1.292829 -1.340214 0.166623 3 6 0 1.145640 1.353205 0.422144 4 6 0 0.774183 0.571000 1.496038 5 1 0 0.447717 -1.445314 2.126714 6 1 0 0.283469 1.002659 2.345065 7 6 0 -0.291630 -0.657262 -1.098133 8 1 0 0.097401 -1.276493 -1.872007 9 6 0 -0.383149 0.710412 -1.076669 10 1 0 0.061748 1.395955 -1.756629 11 1 0 0.889316 2.396028 0.422216 12 1 0 1.190861 -2.398204 0.011166 13 6 0 2.332297 0.918784 -0.424865 14 1 0 2.328854 1.421473 -1.382441 15 1 0 3.226774 1.248008 0.092468 16 6 0 2.396625 -0.634009 -0.607336 17 1 0 2.363557 -0.904563 -1.654242 18 1 0 3.342946 -0.995554 -0.219539 19 6 0 -1.502450 1.119368 -0.196634 20 6 0 -1.398044 -1.165490 -0.236455 21 8 0 -1.990150 -0.032131 0.348171 22 8 0 -1.782739 -2.273874 0.028194 23 8 0 -1.930361 2.200577 -0.003153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378922 0.9037489 0.6788953 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.6771104345 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.004530 0.001763 -0.017692 Ang= -2.10 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.606590176 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003207291 0.002614992 0.005409606 2 6 0.000263422 0.004733653 -0.004059213 3 6 0.004680846 0.000155844 -0.005316849 4 6 -0.000074164 -0.003523691 0.004731945 5 1 0.001452028 0.000784660 -0.003198090 6 1 0.001501824 0.000850175 -0.003825661 7 6 -0.003363876 -0.015796436 -0.009186223 8 1 0.002466570 0.002430094 -0.001299043 9 6 -0.012995029 0.004430651 0.022471900 10 1 0.003955344 0.001703360 -0.004710592 11 1 -0.000766971 0.000043743 0.003096913 12 1 0.000431475 -0.000204018 0.001208499 13 6 0.001448719 0.000055443 -0.000757913 14 1 0.000246891 -0.000040129 -0.000874509 15 1 -0.000762298 -0.000537672 -0.000120552 16 6 -0.001366005 0.001390189 -0.001020188 17 1 0.000146341 0.000100347 -0.000377215 18 1 -0.000463092 0.000347741 -0.000193828 19 6 0.030542827 -0.007422343 0.018884676 20 6 -0.003788227 -0.018292013 -0.011402274 21 8 -0.002344787 -0.017147395 -0.008260306 22 8 0.002475289 0.021258365 0.010758461 23 8 -0.020479836 0.022064439 -0.011959542 ------------------------------------------------------------------- Cartesian Forces: Max 0.030542827 RMS 0.008622597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031174571 RMS 0.003890111 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 --- -0.13995 -0.00611 -0.00005 0.00236 0.00999 Eigenvalues --- 0.01584 0.01715 0.01985 0.02199 0.02533 Eigenvalues --- 0.02825 0.03159 0.03389 0.03434 0.03517 Eigenvalues --- 0.03938 0.04251 0.04735 0.04763 0.05262 Eigenvalues --- 0.05592 0.05758 0.06116 0.07198 0.07313 Eigenvalues --- 0.08461 0.09017 0.09180 0.09567 0.09787 Eigenvalues --- 0.10449 0.10844 0.11395 0.12356 0.13543 Eigenvalues --- 0.14665 0.16632 0.17881 0.19025 0.21646 Eigenvalues --- 0.23743 0.26489 0.27834 0.28768 0.29372 Eigenvalues --- 0.29560 0.29673 0.29926 0.30016 0.30119 Eigenvalues --- 0.30303 0.30362 0.30704 0.31087 0.32045 Eigenvalues --- 0.32766 0.36931 0.42041 0.45990 0.50750 Eigenvalues --- 0.60558 0.66065 0.87840 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 -0.58991 -0.55916 -0.23905 0.17695 0.17114 R23 R13 D58 D71 A27 1 -0.14125 0.10305 -0.09366 0.09341 0.09026 RFO step: Lambda0=3.168044370D-04 Lambda=-7.24704570D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.982 Iteration 1 RMS(Cart)= 0.09547865 RMS(Int)= 0.00449623 Iteration 2 RMS(Cart)= 0.00609603 RMS(Int)= 0.00100165 Iteration 3 RMS(Cart)= 0.00001001 RMS(Int)= 0.00100161 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61687 0.00008 0.00000 -0.03098 -0.03212 2.58475 R2 2.62445 -0.00271 0.00000 -0.00738 -0.00932 2.61514 R3 2.02543 -0.00001 0.00000 0.00082 0.00082 2.02626 R4 4.04266 -0.00360 0.00000 0.17916 0.17878 4.22144 R5 2.02995 0.00012 0.00000 -0.00292 -0.00292 2.02703 R6 2.87593 -0.00061 0.00000 -0.00877 -0.00784 2.86809 R7 2.60691 -0.00015 0.00000 -0.02027 -0.02098 2.58593 R8 4.22421 -0.00593 0.00000 -0.14389 -0.14341 4.08080 R9 2.02931 -0.00016 0.00000 -0.00023 -0.00023 2.02907 R10 2.87481 -0.00215 0.00000 0.00204 0.00244 2.87725 R11 2.02472 0.00026 0.00000 -0.00564 -0.00564 2.01908 R12 2.01207 0.00094 0.00000 -0.00674 -0.00674 2.00533 R13 2.59063 0.00792 0.00000 -0.00377 -0.00410 2.58653 R14 2.81876 -0.00155 0.00000 -0.00252 -0.00276 2.81599 R15 2.00903 0.00095 0.00000 0.00381 0.00381 2.01283 R16 2.79944 -0.00103 0.00000 -0.00187 -0.00194 2.79750 R17 2.04375 0.00014 0.00000 -0.00020 -0.00020 2.04356 R18 2.04938 0.00022 0.00000 -0.00056 -0.00056 2.04882 R19 2.95704 -0.00175 0.00000 -0.00828 -0.00652 2.95052 R20 2.04432 0.00019 0.00000 -0.00249 -0.00249 2.04183 R21 2.04983 -0.00025 0.00000 -0.00078 -0.00078 2.04905 R22 2.57767 0.01747 0.00000 0.04872 0.04922 2.62689 R23 2.22760 0.03117 0.00000 0.05134 0.05134 2.27894 R24 2.65698 -0.00476 0.00000 0.00513 0.00547 2.66245 R25 2.27282 -0.02368 0.00000 -0.03304 -0.03304 2.23978 A1 2.07039 0.00003 0.00000 0.01193 0.01172 2.08211 A2 2.10085 -0.00075 0.00000 -0.00307 -0.00314 2.09771 A3 2.09586 0.00053 0.00000 -0.00419 -0.00440 2.09145 A4 1.73550 0.00054 0.00000 -0.00407 -0.00304 1.73245 A5 2.06506 0.00096 0.00000 0.01679 0.01458 2.07964 A6 2.08106 -0.00091 0.00000 0.02575 0.02468 2.10574 A7 1.73003 -0.00121 0.00000 -0.02899 -0.02772 1.70231 A8 1.65929 0.00089 0.00000 -0.06603 -0.06786 1.59144 A9 2.04012 -0.00018 0.00000 0.00290 0.00077 2.04089 A10 1.74645 -0.00044 0.00000 0.00883 0.00946 1.75592 A11 2.07865 0.00012 0.00000 0.00624 0.00475 2.08339 A12 2.07321 0.00044 0.00000 0.00622 0.00608 2.07929 A13 1.68710 0.00080 0.00000 0.01785 0.01902 1.70612 A14 1.64892 -0.00025 0.00000 0.00994 0.00804 1.65696 A15 2.05278 -0.00061 0.00000 -0.02823 -0.02729 2.02548 A16 2.06726 0.00052 0.00000 -0.00378 -0.00359 2.06367 A17 2.09590 0.00008 0.00000 0.00834 0.00802 2.10392 A18 2.10801 -0.00076 0.00000 -0.00672 -0.00682 2.10120 A19 1.54421 0.00311 0.00000 0.00016 -0.00049 1.54372 A20 1.93765 -0.00408 0.00000 -0.05982 -0.06272 1.87493 A21 1.67004 0.00049 0.00000 0.00986 0.01216 1.68220 A22 2.23443 -0.00232 0.00000 -0.02006 -0.02269 2.21173 A23 2.08602 -0.00153 0.00000 0.02308 0.02304 2.10906 A24 1.85601 0.00388 0.00000 0.02419 0.02525 1.88125 A25 1.82526 0.00226 0.00000 0.05796 0.05633 1.88159 A26 1.52800 0.00012 0.00000 -0.02478 -0.02354 1.50445 A27 1.60985 0.00160 0.00000 0.04388 0.04433 1.65418 A28 2.22102 0.00118 0.00000 -0.00389 -0.00580 2.21522 A29 1.91256 -0.00353 0.00000 -0.01062 -0.01154 1.90103 A30 2.11545 0.00133 0.00000 -0.00552 -0.00566 2.10979 A31 1.93666 0.00010 0.00000 -0.00354 -0.00313 1.93353 A32 1.86615 -0.00020 0.00000 -0.00330 -0.00303 1.86312 A33 1.96099 -0.00056 0.00000 0.00217 0.00106 1.96205 A34 1.85864 0.00039 0.00000 0.00888 0.00871 1.86736 A35 1.93705 0.00050 0.00000 -0.00381 -0.00372 1.93333 A36 1.89966 -0.00020 0.00000 0.00011 0.00066 1.90032 A37 1.95127 0.00107 0.00000 -0.00388 -0.00429 1.94698 A38 1.93256 -0.00062 0.00000 -0.00709 -0.00699 1.92557 A39 1.87158 -0.00009 0.00000 0.00852 0.00868 1.88026 A40 1.93881 0.00015 0.00000 0.00166 0.00143 1.94024 A41 1.90173 -0.00096 0.00000 -0.00034 0.00011 1.90184 A42 1.86427 0.00040 0.00000 0.00177 0.00171 1.86599 A43 1.84873 -0.00028 0.00000 0.00145 0.00123 1.84996 A44 2.24592 0.00944 0.00000 0.01787 0.01787 2.26378 A45 2.18824 -0.00912 0.00000 -0.01880 -0.01880 2.16943 A46 1.85243 0.00141 0.00000 -0.01006 -0.01124 1.84119 A47 2.31633 -0.00446 0.00000 -0.03506 -0.03540 2.28092 A48 2.11374 0.00306 0.00000 0.04741 0.04701 2.16075 A49 1.94318 -0.00151 0.00000 -0.00727 -0.00685 1.93633 D1 -1.10095 -0.00165 0.00000 0.00359 0.00607 -1.09488 D2 -2.94738 -0.00086 0.00000 0.03485 0.03613 -2.91125 D3 0.66681 -0.00053 0.00000 -0.06955 -0.06966 0.59716 D4 1.84902 -0.00271 0.00000 0.03062 0.03215 1.88117 D5 0.00259 -0.00191 0.00000 0.06189 0.06221 0.06479 D6 -2.66640 -0.00158 0.00000 -0.04251 -0.04358 -2.70998 D7 -0.02852 -0.00056 0.00000 0.05246 0.05230 0.02378 D8 2.94842 -0.00175 0.00000 0.03712 0.03612 2.98454 D9 -2.97906 0.00063 0.00000 0.02539 0.02619 -2.95287 D10 -0.00211 -0.00056 0.00000 0.01005 0.01000 0.00789 D11 -2.97683 -0.00114 0.00000 -0.15040 -0.14915 -3.12598 D12 1.02810 0.00113 0.00000 -0.11064 -0.10844 0.91966 D13 -0.89085 -0.00235 0.00000 -0.12693 -0.12565 -1.01650 D14 -0.86649 -0.00032 0.00000 -0.14229 -0.14246 -1.00895 D15 3.13844 0.00195 0.00000 -0.10253 -0.10175 3.03669 D16 1.21949 -0.00153 0.00000 -0.11882 -0.11896 1.10053 D17 1.19828 -0.00052 0.00000 -0.15993 -0.15872 1.03956 D18 -1.07998 0.00175 0.00000 -0.12017 -0.11802 -1.19799 D19 -2.99893 -0.00174 0.00000 -0.13646 -0.13523 -3.13416 D20 -0.58370 0.00036 0.00000 0.04787 0.04801 -0.53569 D21 -2.75571 -0.00015 0.00000 0.05383 0.05441 -2.70130 D22 1.49972 -0.00024 0.00000 0.05060 0.05114 1.55085 D23 1.22770 0.00132 0.00000 0.00951 0.00811 1.23581 D24 -0.94430 0.00081 0.00000 0.01547 0.01451 -0.92979 D25 -2.97206 0.00072 0.00000 0.01224 0.01124 -2.96083 D26 3.02388 0.00038 0.00000 -0.05864 -0.05900 2.96488 D27 0.85187 -0.00013 0.00000 -0.05268 -0.05260 0.79927 D28 -1.17589 -0.00022 0.00000 -0.05591 -0.05588 -1.23176 D29 1.11173 0.00015 0.00000 0.00969 0.00750 1.11923 D30 -1.86403 0.00127 0.00000 0.02366 0.02221 -1.84182 D31 2.91836 0.00086 0.00000 0.03829 0.03767 2.95604 D32 -0.05739 0.00198 0.00000 0.05226 0.05238 -0.00502 D33 -0.64815 0.00058 0.00000 -0.00902 -0.00948 -0.65763 D34 2.65928 0.00170 0.00000 0.00496 0.00522 2.66450 D35 -0.91708 0.00120 0.00000 -0.09312 -0.09620 -1.01327 D36 3.13300 -0.00040 0.00000 -0.09032 -0.09123 3.04177 D37 1.01849 -0.00169 0.00000 -0.08314 -0.08345 0.93504 D38 -3.03238 0.00096 0.00000 -0.10676 -0.10919 -3.14157 D39 1.01770 -0.00064 0.00000 -0.10396 -0.10422 0.91347 D40 -1.09682 -0.00193 0.00000 -0.09678 -0.09644 -1.19326 D41 1.18247 0.00151 0.00000 -0.08248 -0.08588 1.09660 D42 -1.05063 -0.00009 0.00000 -0.07968 -0.08091 -1.13154 D43 3.11804 -0.00139 0.00000 -0.07250 -0.07313 3.04491 D44 2.83264 -0.00045 0.00000 -0.01711 -0.01724 2.81541 D45 -1.43044 -0.00005 0.00000 -0.01026 -0.01023 -1.44067 D46 0.65262 -0.00076 0.00000 -0.01099 -0.01075 0.64187 D47 1.01637 0.00011 0.00000 -0.03454 -0.03443 0.98195 D48 3.03647 0.00052 0.00000 -0.02770 -0.02742 3.00905 D49 -1.16365 -0.00019 0.00000 -0.02843 -0.02794 -1.19159 D50 -0.72760 -0.00056 0.00000 -0.05551 -0.05542 -0.78302 D51 1.29249 -0.00015 0.00000 -0.04866 -0.04841 1.24408 D52 -2.90763 -0.00087 0.00000 -0.04939 -0.04892 -2.95656 D53 -0.06609 -0.00112 0.00000 0.11190 0.11156 0.04547 D54 1.64746 0.00130 0.00000 0.12469 0.12369 1.77115 D55 -1.77265 -0.00268 0.00000 0.04380 0.04333 -1.72932 D56 -1.90438 -0.00034 0.00000 0.17876 0.17898 -1.72540 D57 -0.19082 0.00207 0.00000 0.19155 0.19110 0.00028 D58 2.67225 -0.00190 0.00000 0.11066 0.11075 2.78300 D59 1.72987 -0.00035 0.00000 0.11104 0.11135 1.84122 D60 -2.83976 0.00206 0.00000 0.12382 0.12347 -2.71628 D61 0.02332 -0.00191 0.00000 0.04294 0.04312 0.06644 D62 1.88550 -0.00243 0.00000 -0.09468 -0.09637 1.78913 D63 -1.21510 -0.00304 0.00000 -0.16379 -0.16440 -1.37951 D64 -2.80120 0.00127 0.00000 -0.08625 -0.08698 -2.88819 D65 0.38138 0.00066 0.00000 -0.15536 -0.15502 0.22636 D66 -0.10208 0.00083 0.00000 -0.04009 -0.03966 -0.14174 D67 3.08050 0.00022 0.00000 -0.10920 -0.10770 2.97281 D68 -1.78980 -0.00091 0.00000 -0.10872 -0.10730 -1.89710 D69 1.37737 -0.00203 0.00000 -0.13066 -0.12946 1.24791 D70 0.06612 0.00161 0.00000 -0.03140 -0.03159 0.03453 D71 -3.04990 0.00049 0.00000 -0.05334 -0.05375 -3.10365 D72 2.94898 -0.00204 0.00000 -0.10617 -0.10616 2.84282 D73 -0.16703 -0.00316 0.00000 -0.12810 -0.12832 -0.29536 D74 -0.04974 0.00033 0.00000 -0.00915 -0.00901 -0.05875 D75 2.11877 0.00041 0.00000 -0.02004 -0.02020 2.09857 D76 -2.11528 0.00041 0.00000 -0.01711 -0.01720 -2.13248 D77 -2.22956 0.00024 0.00000 -0.00318 -0.00284 -2.23239 D78 -0.06104 0.00032 0.00000 -0.01407 -0.01403 -0.07508 D79 1.98809 0.00032 0.00000 -0.01114 -0.01103 1.97706 D80 2.01364 -0.00040 0.00000 -0.01185 -0.01169 2.00195 D81 -2.10103 -0.00032 0.00000 -0.02274 -0.02289 -2.12391 D82 -0.05189 -0.00032 0.00000 -0.01981 -0.01988 -0.07178 D83 -0.13514 -0.00098 0.00000 0.00495 0.00592 -0.12922 D84 2.98196 0.00043 0.00000 0.02663 0.02723 3.00919 D85 0.15029 -0.00025 0.00000 0.01898 0.01761 0.16790 D86 -3.02647 0.00006 0.00000 0.07613 0.07746 -2.94902 Item Value Threshold Converged? Maximum Force 0.031175 0.000450 NO RMS Force 0.003890 0.000300 NO Maximum Displacement 0.681820 0.001800 NO RMS Displacement 0.095888 0.001200 NO Predicted change in Energy=-5.675813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.813346 2.024592 -0.218360 2 6 0 -4.511046 1.767206 0.111208 3 6 0 -5.415925 4.309043 0.232252 4 6 0 -6.286700 3.322881 -0.144311 5 1 0 -6.415185 1.262550 -0.673110 6 1 0 -7.251287 3.572026 -0.530430 7 6 0 -3.494673 2.979210 -1.466228 8 1 0 -2.563267 2.654426 -1.074965 9 6 0 -4.010757 4.245500 -1.406270 10 1 0 -3.558984 5.100080 -0.958914 11 1 0 -5.709178 5.337066 0.131809 12 1 0 -4.085109 0.816774 -0.145405 13 6 0 -4.378455 4.011496 1.306195 14 1 0 -3.574543 4.734068 1.273793 15 1 0 -4.874974 4.132607 2.262368 16 6 0 -3.819818 2.556842 1.207643 17 1 0 -2.750679 2.559231 1.051458 18 1 0 -4.000294 2.045631 2.146697 19 6 0 -5.041460 4.394113 -2.458446 20 6 0 -4.116166 2.289036 -2.631554 21 8 0 -5.126854 3.157873 -3.088340 22 8 0 -3.857557 1.251647 -3.143155 23 8 0 -5.701501 5.357388 -2.759762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367790 0.000000 3 C 2.362141 2.700813 0.000000 4 C 1.383872 2.374524 1.368416 0.000000 5 H 1.072249 2.120278 3.331565 2.130987 0.000000 6 H 2.135325 3.343351 2.119772 1.068452 2.460306 7 C 2.800842 2.233891 2.888684 3.108213 3.479274 8 H 3.419572 2.447040 3.547425 3.895754 4.115347 9 C 3.097239 2.948723 2.159465 2.761102 3.900871 10 H 3.884482 3.627621 2.343682 3.355957 4.792308 11 H 3.332559 3.765613 1.073740 2.113460 4.212840 12 H 2.109728 1.072657 3.756280 3.335803 2.430318 13 C 2.886341 2.546058 1.522574 2.493903 3.952547 14 H 3.818379 3.321282 2.157809 3.370201 4.889900 15 H 3.387961 3.217928 2.108348 2.905293 4.384805 16 C 2.508173 1.517726 2.563036 2.915494 3.456640 17 H 3.358303 2.147152 3.291880 3.810048 4.252543 18 H 2.980116 2.116980 3.285140 3.479617 3.794236 19 C 3.350884 3.712829 2.717962 2.837849 3.857621 20 C 2.962070 2.819748 3.737805 3.459253 3.189775 21 O 3.161073 3.542637 3.526341 3.168561 3.329472 22 O 3.602358 3.359126 4.813476 4.379933 3.555658 23 O 4.192703 4.748584 3.183194 3.364857 4.650931 6 7 8 9 10 6 H 0.000000 7 C 3.916541 0.000000 8 H 4.807914 1.061173 0.000000 9 C 3.423697 1.368732 2.176351 0.000000 10 H 4.018912 2.181650 2.643132 1.065145 0.000000 11 H 2.435575 3.607941 4.306927 2.538078 2.422638 12 H 4.214777 2.601791 2.560673 3.653966 4.391505 13 C 3.437948 3.087558 3.287319 2.747258 2.643344 14 H 4.257230 3.254785 3.296097 2.758934 2.262562 15 H 3.709560 4.139805 4.320509 3.770746 3.611716 16 C 3.978251 2.726481 2.607439 3.117782 3.351129 17 H 4.876843 2.658694 2.136787 3.236004 3.339292 18 H 4.479492 3.765694 3.579774 4.178888 4.378269 19 C 3.045720 2.319266 3.328960 1.480375 2.223673 20 C 3.986197 1.490160 2.228895 2.310883 3.318154 21 O 3.350767 2.308069 3.298351 2.293025 3.280981 22 O 4.871129 2.434798 2.814318 3.464591 4.435143 23 O 3.249504 3.492713 4.471359 2.434512 2.810629 11 12 13 14 15 11 H 0.000000 12 H 4.811184 0.000000 13 C 2.215207 3.521284 0.000000 14 H 2.494874 4.197618 1.081404 0.000000 15 H 2.585710 4.173250 1.084189 1.740734 0.000000 16 C 3.529412 2.220125 1.561347 2.191997 2.169985 17 H 4.161110 2.499868 2.196274 2.336259 2.907653 18 H 4.220616 2.602118 2.171192 2.858482 2.265814 19 C 2.836271 4.366019 3.841679 4.024552 4.730982 20 C 4.411842 2.889542 4.305988 4.639318 5.284413 21 O 3.931582 3.902159 4.538800 4.891039 5.444596 22 O 5.553786 3.037663 5.261636 5.631766 6.209247 23 O 2.891653 5.483134 4.482620 4.602395 5.234981 16 17 18 19 20 16 C 0.000000 17 H 1.080489 0.000000 18 H 1.084311 1.739216 0.000000 19 C 4.278807 4.575357 5.273210 0.000000 20 C 3.859919 3.937274 4.785849 2.305967 0.000000 21 O 4.530458 4.810665 5.469171 1.390089 1.408909 22 O 4.542511 4.530974 5.351011 3.427177 1.185238 23 O 5.208079 5.573367 6.159154 1.205961 3.456082 21 22 23 21 O 0.000000 22 O 2.290812 0.000000 23 O 2.296964 4.517103 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859552 -0.603808 1.495598 2 6 0 1.228588 -1.361319 0.418176 3 6 0 1.263624 1.330561 0.201515 4 6 0 0.889378 0.776101 1.395281 5 1 0 0.408513 -1.066785 2.351129 6 1 0 0.472670 1.385814 2.167417 7 6 0 -0.351781 -0.725193 -1.026832 8 1 0 0.071087 -1.390085 -1.737600 9 6 0 -0.336340 0.642595 -1.075241 10 1 0 0.101184 1.251188 -1.832024 11 1 0 1.130352 2.384530 0.045615 12 1 0 1.006509 -2.410735 0.416537 13 6 0 2.370781 0.669568 -0.608129 14 1 0 2.341121 0.997656 -1.638136 15 1 0 3.310655 1.015049 -0.192501 16 6 0 2.322512 -0.888639 -0.521715 17 1 0 2.193721 -1.329828 -1.499580 18 1 0 3.268981 -1.249650 -0.134935 19 6 0 -1.417892 1.165774 -0.210348 20 6 0 -1.515224 -1.138067 -0.192259 21 8 0 -2.019039 0.053086 0.366622 22 8 0 -1.994263 -2.206584 -0.009004 23 8 0 -1.759696 2.304424 -0.007893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2282698 0.8920853 0.6701947 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8861353094 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998555 0.042710 -0.005834 0.032089 Ang= 6.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.607054278 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008035015 -0.007062492 0.002966157 2 6 0.011669546 0.002193577 -0.007124659 3 6 0.007143925 0.008321350 0.004645793 4 6 -0.005480537 -0.001845576 0.002580877 5 1 0.001363434 0.000712960 -0.003377304 6 1 -0.000761657 0.000424754 -0.005018862 7 6 -0.005936399 -0.007776256 -0.006048561 8 1 0.003286964 -0.000502684 -0.002605370 9 6 -0.007440367 0.004686081 0.012231991 10 1 0.002539694 0.000805542 -0.004474004 11 1 -0.001434600 0.000024188 0.000627366 12 1 -0.000395413 -0.002225437 0.002679686 13 6 0.001081640 -0.000736497 -0.000591837 14 1 0.000011594 0.000627405 0.000099375 15 1 -0.000186767 0.000035849 0.000119930 16 6 -0.001982424 0.001349458 0.000238580 17 1 0.000422903 -0.000140441 0.001619269 18 1 -0.000759034 -0.000386052 0.000036145 19 6 -0.003686287 0.018928246 -0.005701912 20 6 0.003446665 0.017578431 0.011712066 21 8 -0.000959263 -0.003268911 -0.001672289 22 8 -0.004588950 -0.008010875 -0.005620065 23 8 0.010680347 -0.023732619 0.002677628 ------------------------------------------------------------------- Cartesian Forces: Max 0.023732619 RMS 0.006192116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025471218 RMS 0.002912248 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 --- -0.13895 -0.00380 0.00193 0.00335 0.01006 Eigenvalues --- 0.01608 0.01722 0.01985 0.02198 0.02567 Eigenvalues --- 0.02960 0.03145 0.03376 0.03431 0.03538 Eigenvalues --- 0.03951 0.04240 0.04711 0.04775 0.05261 Eigenvalues --- 0.05554 0.05782 0.06158 0.07195 0.07433 Eigenvalues --- 0.08496 0.09086 0.09207 0.09588 0.09786 Eigenvalues --- 0.10459 0.10837 0.11510 0.12384 0.13531 Eigenvalues --- 0.14624 0.16597 0.18070 0.19047 0.21622 Eigenvalues --- 0.23897 0.26541 0.27890 0.28769 0.29376 Eigenvalues --- 0.29563 0.29684 0.29925 0.30020 0.30126 Eigenvalues --- 0.30324 0.30350 0.30717 0.31078 0.32044 Eigenvalues --- 0.32880 0.36935 0.42069 0.46024 0.50866 Eigenvalues --- 0.60557 0.66958 0.88103 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R7 R1 1 0.57511 0.57428 0.24030 -0.17215 -0.17065 R23 R13 A27 D33 D71 1 0.13814 -0.10354 -0.09859 0.09097 -0.08851 RFO step: Lambda0=4.450893299D-04 Lambda=-6.59259350D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07389072 RMS(Int)= 0.00303833 Iteration 2 RMS(Cart)= 0.00362547 RMS(Int)= 0.00076345 Iteration 3 RMS(Cart)= 0.00000655 RMS(Int)= 0.00076343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58475 0.00596 0.00000 0.00761 0.00774 2.59249 R2 2.61514 0.00358 0.00000 0.06429 0.06447 2.67961 R3 2.02626 0.00016 0.00000 0.00088 0.00088 2.02714 R4 4.22144 -0.00251 0.00000 0.12791 0.12791 4.34935 R5 2.02703 0.00117 0.00000 0.00337 0.00337 2.03040 R6 2.86809 0.00268 0.00000 0.00192 0.00228 2.87037 R7 2.58593 0.00842 0.00000 0.02620 0.02629 2.61222 R8 4.08080 0.00041 0.00000 0.03977 0.03935 4.12015 R9 2.02907 0.00036 0.00000 0.00173 0.00173 2.03080 R10 2.87725 0.00042 0.00000 -0.00048 -0.00043 2.87682 R11 2.01908 0.00260 0.00000 0.00676 0.00676 2.02585 R12 2.00533 0.00208 0.00000 0.00407 0.00407 2.00939 R13 2.58653 0.00394 0.00000 -0.00322 -0.00374 2.58279 R14 2.81599 -0.00604 0.00000 -0.02250 -0.02258 2.79341 R15 2.01283 -0.00016 0.00000 0.00228 0.00228 2.01511 R16 2.79750 -0.00024 0.00000 0.02415 0.02434 2.82184 R17 2.04356 0.00042 0.00000 0.00213 0.00213 2.04568 R18 2.04882 0.00020 0.00000 0.00053 0.00053 2.04935 R19 2.95052 0.00261 0.00000 0.00694 0.00743 2.95795 R20 2.04183 0.00018 0.00000 0.00024 0.00024 2.04207 R21 2.04905 0.00034 0.00000 0.00240 0.00240 2.05145 R22 2.62689 -0.00189 0.00000 -0.06312 -0.06323 2.56366 R23 2.27894 -0.02547 0.00000 -0.05534 -0.05534 2.22360 R24 2.66245 -0.00505 0.00000 -0.02798 -0.02822 2.63423 R25 2.23978 0.00844 0.00000 0.01138 0.01138 2.25115 A1 2.08211 -0.00126 0.00000 -0.00135 -0.00171 2.08039 A2 2.09771 0.00005 0.00000 0.00814 0.00772 2.10542 A3 2.09145 0.00096 0.00000 -0.01439 -0.01483 2.07662 A4 1.73245 -0.00062 0.00000 -0.03577 -0.03582 1.69664 A5 2.07964 -0.00078 0.00000 0.00160 0.00149 2.08113 A6 2.10574 -0.00081 0.00000 -0.01609 -0.01617 2.08957 A7 1.70231 0.00071 0.00000 0.01310 0.01346 1.71577 A8 1.59144 0.00131 0.00000 0.01328 0.01196 1.60340 A9 2.04089 0.00113 0.00000 0.01843 0.01870 2.05959 A10 1.75592 -0.00233 0.00000 -0.04152 -0.04136 1.71456 A11 2.08339 -0.00086 0.00000 -0.00744 -0.00738 2.07601 A12 2.07929 -0.00030 0.00000 0.00103 0.00050 2.07978 A13 1.70612 0.00091 0.00000 0.01665 0.01693 1.72305 A14 1.65696 0.00131 0.00000 0.01845 0.01761 1.67457 A15 2.02548 0.00129 0.00000 0.01039 0.01078 2.03627 A16 2.06367 0.00031 0.00000 0.00725 0.00635 2.07002 A17 2.10392 -0.00084 0.00000 -0.02817 -0.02888 2.07504 A18 2.10120 0.00030 0.00000 0.00818 0.00705 2.10824 A19 1.54372 0.00067 0.00000 0.00434 0.00516 1.54888 A20 1.87493 0.00073 0.00000 0.00415 0.00239 1.87732 A21 1.68220 -0.00153 0.00000 -0.04206 -0.04116 1.64104 A22 2.21173 -0.00063 0.00000 0.00527 0.00488 2.21661 A23 2.10906 0.00047 0.00000 0.00287 0.00278 2.11184 A24 1.88125 0.00016 0.00000 0.00453 0.00452 1.88577 A25 1.88159 0.00056 0.00000 0.00416 0.00220 1.88378 A26 1.50445 0.00126 0.00000 0.05685 0.05791 1.56236 A27 1.65418 0.00170 0.00000 0.04110 0.04289 1.69707 A28 2.21522 0.00040 0.00000 -0.00781 -0.00970 2.20553 A29 1.90103 -0.00345 0.00000 -0.02293 -0.02395 1.87708 A30 2.10979 0.00194 0.00000 -0.00653 -0.00994 2.09985 A31 1.93353 0.00027 0.00000 -0.00384 -0.00272 1.93081 A32 1.86312 -0.00053 0.00000 -0.00222 -0.00229 1.86083 A33 1.96205 -0.00001 0.00000 0.01214 0.01037 1.97241 A34 1.86736 -0.00005 0.00000 -0.00305 -0.00333 1.86403 A35 1.93333 -0.00007 0.00000 0.00180 0.00161 1.93495 A36 1.90032 0.00038 0.00000 -0.00584 -0.00461 1.89571 A37 1.94698 0.00174 0.00000 0.02370 0.02219 1.96916 A38 1.92557 0.00011 0.00000 0.00893 0.00887 1.93444 A39 1.88026 -0.00087 0.00000 -0.01286 -0.01186 1.86840 A40 1.94024 -0.00112 0.00000 -0.01233 -0.01196 1.92828 A41 1.90184 0.00002 0.00000 -0.00067 -0.00033 1.90150 A42 1.86599 0.00006 0.00000 -0.00838 -0.00864 1.85735 A43 1.84996 0.00140 0.00000 0.01088 0.00963 1.85960 A44 2.26378 0.00604 0.00000 0.01364 0.01381 2.27759 A45 2.16943 -0.00744 0.00000 -0.02438 -0.02424 2.14519 A46 1.84119 0.00266 0.00000 0.00756 0.00616 1.84734 A47 2.28092 0.00535 0.00000 0.05152 0.05219 2.33312 A48 2.16075 -0.00799 0.00000 -0.05916 -0.05842 2.10234 A49 1.93633 -0.00082 0.00000 0.01625 0.01436 1.95069 D1 -1.09488 -0.00061 0.00000 -0.01968 -0.01887 -1.11375 D2 -2.91125 -0.00083 0.00000 -0.01368 -0.01329 -2.92454 D3 0.59716 0.00036 0.00000 -0.02980 -0.02982 0.56734 D4 1.88117 -0.00225 0.00000 -0.07341 -0.07296 1.80821 D5 0.06479 -0.00247 0.00000 -0.06741 -0.06738 -0.00259 D6 -2.70998 -0.00127 0.00000 -0.08353 -0.08391 -2.79389 D7 0.02378 -0.00069 0.00000 0.04135 0.04110 0.06488 D8 2.98454 -0.00215 0.00000 -0.03697 -0.03605 2.94849 D9 -2.95287 0.00103 0.00000 0.09272 0.09214 -2.86072 D10 0.00789 -0.00043 0.00000 0.01440 0.01499 0.02288 D11 -3.12598 0.00154 0.00000 -0.05165 -0.05158 3.10562 D12 0.91966 0.00181 0.00000 -0.05981 -0.05931 0.86035 D13 -1.01650 0.00204 0.00000 -0.04974 -0.04939 -1.06589 D14 -1.00895 0.00076 0.00000 -0.05550 -0.05558 -1.06453 D15 3.03669 0.00103 0.00000 -0.06366 -0.06331 2.97338 D16 1.10053 0.00126 0.00000 -0.05360 -0.05339 1.04714 D17 1.03956 0.00218 0.00000 -0.03351 -0.03314 1.00642 D18 -1.19799 0.00245 0.00000 -0.04167 -0.04086 -1.23886 D19 -3.13416 0.00267 0.00000 -0.03161 -0.03094 3.11809 D20 -0.53569 -0.00118 0.00000 -0.05293 -0.05258 -0.58827 D21 -2.70130 -0.00105 0.00000 -0.06044 -0.05988 -2.76117 D22 1.55085 -0.00068 0.00000 -0.04790 -0.04752 1.50334 D23 1.23581 -0.00123 0.00000 -0.08901 -0.08933 1.14648 D24 -0.92979 -0.00110 0.00000 -0.09652 -0.09663 -1.02642 D25 -2.96083 -0.00073 0.00000 -0.08398 -0.08427 -3.04509 D26 2.96488 0.00037 0.00000 -0.06549 -0.06554 2.89934 D27 0.79927 0.00050 0.00000 -0.07300 -0.07283 0.72644 D28 -1.23176 0.00086 0.00000 -0.06046 -0.06047 -1.29224 D29 1.11923 0.00030 0.00000 0.01549 0.01484 1.13406 D30 -1.84182 0.00189 0.00000 0.09760 0.09736 -1.74446 D31 2.95604 -0.00038 0.00000 0.00653 0.00687 2.96291 D32 -0.00502 0.00120 0.00000 0.08864 0.08940 0.08438 D33 -0.65763 0.00026 0.00000 0.01857 0.01889 -0.63874 D34 2.66450 0.00185 0.00000 0.10067 0.10142 2.76592 D35 -1.01327 -0.00018 0.00000 -0.08747 -0.08727 -1.10054 D36 3.04177 -0.00115 0.00000 -0.10000 -0.09934 2.94243 D37 0.93504 -0.00312 0.00000 -0.09559 -0.09593 0.83910 D38 -3.14157 0.00109 0.00000 -0.07320 -0.07308 3.06853 D39 0.91347 0.00012 0.00000 -0.08573 -0.08516 0.82832 D40 -1.19326 -0.00185 0.00000 -0.08132 -0.08175 -1.27501 D41 1.09660 -0.00064 0.00000 -0.09025 -0.09103 1.00557 D42 -1.13154 -0.00160 0.00000 -0.10279 -0.10310 -1.23464 D43 3.04491 -0.00357 0.00000 -0.09838 -0.09969 2.94521 D44 2.81541 -0.00025 0.00000 -0.08375 -0.08363 2.73178 D45 -1.44067 -0.00048 0.00000 -0.09065 -0.09028 -1.53096 D46 0.64187 -0.00036 0.00000 -0.09223 -0.09144 0.55043 D47 0.98195 0.00176 0.00000 -0.04651 -0.04592 0.93602 D48 3.00905 0.00153 0.00000 -0.05342 -0.05258 2.95647 D49 -1.19159 0.00165 0.00000 -0.05500 -0.05373 -1.24532 D50 -0.78302 -0.00018 0.00000 -0.07672 -0.07659 -0.85962 D51 1.24408 -0.00040 0.00000 -0.08362 -0.08325 1.16083 D52 -2.95656 -0.00028 0.00000 -0.08520 -0.08441 -3.04096 D53 0.04547 0.00005 0.00000 0.08890 0.08901 0.13449 D54 1.77115 0.00235 0.00000 0.16424 0.16344 1.93459 D55 -1.72932 -0.00073 0.00000 0.04987 0.04943 -1.67989 D56 -1.72540 -0.00114 0.00000 0.07720 0.07778 -1.64762 D57 0.00028 0.00116 0.00000 0.15254 0.15221 0.15249 D58 2.78300 -0.00192 0.00000 0.03817 0.03820 2.82120 D59 1.84122 -0.00131 0.00000 0.04516 0.04560 1.88682 D60 -2.71628 0.00100 0.00000 0.12050 0.12003 -2.59626 D61 0.06644 -0.00209 0.00000 0.00613 0.00602 0.07245 D62 1.78913 0.00105 0.00000 0.04236 0.04043 1.82956 D63 -1.37951 0.00186 0.00000 0.03787 0.03644 -1.34306 D64 -2.88819 0.00097 0.00000 0.02254 0.02201 -2.86618 D65 0.22636 0.00179 0.00000 0.01805 0.01803 0.24439 D66 -0.14174 0.00081 0.00000 0.05299 0.05246 -0.08928 D67 2.97281 0.00163 0.00000 0.04850 0.04847 3.02128 D68 -1.89710 0.00181 0.00000 -0.07979 -0.07776 -1.97486 D69 1.24791 0.00017 0.00000 -0.12564 -0.12423 1.12368 D70 0.03453 0.00234 0.00000 -0.06395 -0.06424 -0.02971 D71 -3.10365 0.00070 0.00000 -0.10981 -0.11071 3.06882 D72 2.84282 -0.00081 0.00000 -0.17019 -0.16971 2.67311 D73 -0.29536 -0.00244 0.00000 -0.21605 -0.21618 -0.51154 D74 -0.05875 0.00039 0.00000 0.09789 0.09898 0.04023 D75 2.09857 0.00097 0.00000 0.11770 0.11792 2.21649 D76 -2.13248 0.00040 0.00000 0.09976 0.10027 -2.03221 D77 -2.23239 0.00010 0.00000 0.09252 0.09352 -2.13887 D78 -0.07508 0.00068 0.00000 0.11233 0.11247 0.03739 D79 1.97706 0.00010 0.00000 0.09439 0.09481 2.07187 D80 2.00195 -0.00002 0.00000 0.09871 0.09941 2.10137 D81 -2.12391 0.00056 0.00000 0.11853 0.11836 -2.00556 D82 -0.07178 -0.00002 0.00000 0.10058 0.10071 0.02893 D83 -0.12922 -0.00163 0.00000 0.09925 0.10028 -0.02893 D84 3.00919 -0.00007 0.00000 0.14205 0.14246 -3.13153 D85 0.16790 0.00064 0.00000 -0.09485 -0.09592 0.07198 D86 -2.94902 -0.00035 0.00000 -0.09282 -0.09456 -3.04358 Item Value Threshold Converged? Maximum Force 0.025471 0.000450 NO RMS Force 0.002912 0.000300 NO Maximum Displacement 0.347685 0.001800 NO RMS Displacement 0.073914 0.001200 NO Predicted change in Energy=-5.009233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.809832 2.033474 -0.243224 2 6 0 -4.517856 1.741785 0.114240 3 6 0 -5.389543 4.344417 0.287054 4 6 0 -6.277946 3.366151 -0.118612 5 1 0 -6.397264 1.325717 -0.795240 6 1 0 -7.218382 3.628325 -0.561442 7 6 0 -3.477898 3.041681 -1.475105 8 1 0 -2.540690 2.754525 -1.062982 9 6 0 -4.050001 4.282188 -1.432079 10 1 0 -3.586891 5.180636 -1.092342 11 1 0 -5.686883 5.375237 0.224767 12 1 0 -4.098230 0.792312 -0.162967 13 6 0 -4.330275 4.000318 1.324883 14 1 0 -3.488138 4.676259 1.248867 15 1 0 -4.781416 4.169627 2.296417 16 6 0 -3.857881 2.510102 1.246175 17 1 0 -2.781245 2.458273 1.169379 18 1 0 -4.124169 2.006621 2.170342 19 6 0 -5.101278 4.330157 -2.491476 20 6 0 -4.066897 2.304978 -2.613286 21 8 0 -5.065886 3.131316 -3.125486 22 8 0 -3.832800 1.253785 -3.122489 23 8 0 -5.876355 5.173401 -2.761226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371884 0.000000 3 C 2.407964 2.750163 0.000000 4 C 1.417987 2.406388 1.382327 0.000000 5 H 1.072715 2.128953 3.361459 2.153006 0.000000 6 H 2.151470 3.362800 2.139482 1.072032 2.455789 7 C 2.823461 2.301577 2.908043 3.128198 3.453903 8 H 3.446623 2.514095 3.530767 3.902948 4.121449 9 C 3.093072 3.010587 2.180290 2.743731 3.828306 10 H 3.945516 3.761413 2.418998 3.388551 4.779839 11 H 3.376612 3.818483 1.074654 2.122190 4.235996 12 H 2.115776 1.074443 3.806239 3.373096 2.443327 13 C 2.918308 2.569399 1.522347 2.505847 3.990094 14 H 3.821114 3.310413 2.156512 3.371856 4.885439 15 H 3.474271 3.275023 2.106634 2.952548 4.500792 16 C 2.501120 1.518932 2.574998 2.907264 3.466787 17 H 3.368715 2.154644 3.337552 3.835372 4.268255 18 H 2.944060 2.110139 3.257796 3.424383 3.798062 19 C 3.291115 3.718845 2.793480 2.818570 3.685574 20 C 2.954443 2.821338 3.784267 3.498317 3.113656 21 O 3.172720 3.567486 3.636179 3.250466 3.234626 22 O 3.578650 3.344227 4.858028 4.411814 3.463775 23 O 4.025406 4.678654 3.196281 3.226582 4.352139 6 7 8 9 10 6 H 0.000000 7 C 3.894888 0.000000 8 H 4.784963 1.063326 0.000000 9 C 3.350252 1.366752 2.178992 0.000000 10 H 3.984878 2.175664 2.642236 1.066349 0.000000 11 H 2.452614 3.635198 4.292431 2.572796 2.486486 12 H 4.235221 2.676972 2.661999 3.713786 4.514708 13 C 3.469548 3.079848 3.233653 2.785471 2.790833 14 H 4.276693 3.176787 3.152041 2.767392 2.396958 15 H 3.794624 4.146781 4.278892 3.801226 3.732655 16 C 3.976289 2.798630 2.669633 3.217180 3.560035 17 H 4.904380 2.796245 2.264744 3.421110 3.629835 18 H 4.434718 3.844256 3.677112 4.261590 4.583464 19 C 2.949531 2.308364 3.328637 1.493254 2.230305 20 C 3.986624 1.478211 2.221450 2.303236 3.288326 21 O 3.384462 2.292052 3.282150 2.285641 3.243581 22 O 4.864110 2.456909 2.857155 3.475037 4.427429 23 O 3.004554 3.457012 4.456641 2.428263 2.833173 11 12 13 14 15 11 H 0.000000 12 H 4.865938 0.000000 13 C 2.222846 3.543846 0.000000 14 H 2.524249 4.177383 1.082529 0.000000 15 H 2.562245 4.233386 1.084468 1.739713 0.000000 16 C 3.549299 2.234782 1.565278 2.197488 2.170241 17 H 4.224180 2.506994 2.191250 2.329265 2.863498 18 H 4.192245 2.630504 2.175341 2.894930 2.264169 19 C 2.968687 4.352517 3.907408 4.088053 4.801250 20 C 4.483904 2.879792 4.295663 4.568825 5.300248 21 O 4.079830 3.896642 4.593700 4.900113 5.527752 22 O 5.623888 3.007022 5.250718 5.562452 6.226278 23 O 2.998798 5.395055 4.523579 4.693780 5.271262 16 17 18 19 20 16 C 0.000000 17 H 1.080615 0.000000 18 H 1.085581 1.734751 0.000000 19 C 4.339202 4.721055 5.299634 0.000000 20 C 3.870556 3.998119 4.793266 2.277309 0.000000 21 O 4.577839 4.911053 5.495232 1.356628 1.393975 22 O 4.545788 4.580032 5.354038 3.386928 1.191258 23 O 5.217917 5.692212 6.117108 1.176677 3.394684 21 22 23 21 O 0.000000 22 O 2.246249 0.000000 23 O 2.227028 4.435089 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802500 -0.531978 1.515246 2 6 0 1.204894 -1.367587 0.504354 3 6 0 1.331571 1.351380 0.111202 4 6 0 0.902737 0.870843 1.334319 5 1 0 0.235726 -0.909991 2.343854 6 1 0 0.426987 1.519749 2.042721 7 6 0 -0.357133 -0.710130 -1.052913 8 1 0 0.087983 -1.380513 -1.747982 9 6 0 -0.341319 0.655659 -1.101678 10 1 0 0.007905 1.255459 -1.911236 11 1 0 1.252690 2.403934 -0.090761 12 1 0 0.948046 -2.409817 0.551379 13 6 0 2.406484 0.588202 -0.650153 14 1 0 2.354325 0.809807 -1.708473 15 1 0 3.361254 0.963075 -0.298081 16 6 0 2.353288 -0.956150 -0.400670 17 1 0 2.312912 -1.489679 -1.339522 18 1 0 3.271265 -1.265934 0.089064 19 6 0 -1.435602 1.150569 -0.214313 20 6 0 -1.509598 -1.125509 -0.225632 21 8 0 -2.060294 0.051724 0.278374 22 8 0 -2.003859 -2.179650 0.026536 23 8 0 -1.736602 2.246940 0.088898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2450969 0.8812773 0.6673839 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.1971275961 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.012825 0.003950 0.004096 Ang= 1.61 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.606219335 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001654414 0.013262551 0.004947602 2 6 -0.006032795 0.006648120 -0.004306690 3 6 -0.007927589 -0.010250671 0.000362096 4 6 0.011712460 -0.010308225 0.000546458 5 1 0.000851324 0.000161311 -0.000305255 6 1 0.001164094 0.001493776 -0.000785810 7 6 0.002299132 -0.004423220 -0.003330577 8 1 0.001251295 -0.000195645 -0.001326418 9 6 0.000641599 0.001453517 0.001844199 10 1 -0.001789489 0.000007932 0.002978881 11 1 0.000335613 -0.000484595 -0.000058894 12 1 0.000494846 0.000429316 0.001952005 13 6 0.000058012 -0.000125345 -0.001784813 14 1 -0.000029715 -0.000209268 -0.000355934 15 1 0.000211420 -0.000044145 0.000126418 16 6 0.000139620 0.000512488 -0.000361601 17 1 0.000590660 -0.000574634 -0.000475347 18 1 -0.000940259 0.000408522 -0.000417945 19 6 0.018676265 -0.004351608 0.016164408 20 6 0.001147733 -0.001593518 -0.004843503 21 8 -0.005808012 -0.016358468 -0.007443057 22 8 0.004031306 -0.002644166 0.005789085 23 8 -0.019423105 0.027185976 -0.008915307 ------------------------------------------------------------------- Cartesian Forces: Max 0.027185976 RMS 0.006651384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034320124 RMS 0.003817159 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13973 -0.00625 0.00299 0.00434 0.01013 Eigenvalues --- 0.01663 0.01727 0.01988 0.02229 0.02563 Eigenvalues --- 0.03021 0.03144 0.03347 0.03450 0.03541 Eigenvalues --- 0.03953 0.04240 0.04713 0.04773 0.05249 Eigenvalues --- 0.05543 0.05816 0.06257 0.07451 0.07623 Eigenvalues --- 0.08721 0.09090 0.09236 0.09683 0.09793 Eigenvalues --- 0.10509 0.10883 0.11598 0.12433 0.13547 Eigenvalues --- 0.14649 0.16638 0.18168 0.19435 0.21680 Eigenvalues --- 0.24286 0.26749 0.27972 0.28771 0.29390 Eigenvalues --- 0.29578 0.29690 0.29949 0.30030 0.30130 Eigenvalues --- 0.30350 0.30386 0.30759 0.31133 0.32240 Eigenvalues --- 0.33228 0.36972 0.42180 0.46858 0.51072 Eigenvalues --- 0.61089 0.68358 0.88290 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.57573 0.57448 0.23864 -0.17238 -0.17122 R23 R13 A27 D33 D71 1 0.14059 -0.10399 -0.10257 0.09213 -0.09139 RFO step: Lambda0=4.096943924D-05 Lambda=-9.88920509D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07177082 RMS(Int)= 0.00290884 Iteration 2 RMS(Cart)= 0.00358727 RMS(Int)= 0.00084518 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00084517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59249 -0.00444 0.00000 -0.00866 -0.00835 2.58414 R2 2.67961 -0.01360 0.00000 -0.10346 -0.10311 2.57649 R3 2.02714 -0.00042 0.00000 -0.00276 -0.00276 2.02438 R4 4.34935 -0.00181 0.00000 -0.02248 -0.02260 4.32675 R5 2.03040 -0.00069 0.00000 -0.00448 -0.00448 2.02592 R6 2.87037 -0.00276 0.00000 -0.00340 -0.00299 2.86737 R7 2.61222 -0.00826 0.00000 -0.02523 -0.02524 2.58698 R8 4.12015 -0.00064 0.00000 0.00238 0.00228 4.12243 R9 2.03080 -0.00055 0.00000 -0.00102 -0.00102 2.02979 R10 2.87682 -0.00263 0.00000 -0.00926 -0.00977 2.86705 R11 2.02585 -0.00033 0.00000 -0.00222 -0.00222 2.02363 R12 2.00939 0.00064 0.00000 0.00097 0.00097 2.01036 R13 2.58279 0.00307 0.00000 -0.00251 -0.00279 2.57999 R14 2.79341 -0.00022 0.00000 -0.00482 -0.00477 2.78864 R15 2.01511 0.00018 0.00000 -0.00036 -0.00036 2.01475 R16 2.82184 0.00134 0.00000 -0.02812 -0.02823 2.79361 R17 2.04568 -0.00013 0.00000 -0.00128 -0.00128 2.04440 R18 2.04935 0.00002 0.00000 0.00062 0.00062 2.04996 R19 2.95795 -0.00441 0.00000 -0.01142 -0.01140 2.94655 R20 2.04207 0.00065 0.00000 0.00055 0.00055 2.04261 R21 2.05145 -0.00031 0.00000 -0.00041 -0.00041 2.05104 R22 2.56366 0.02063 0.00000 0.14302 0.14305 2.70670 R23 2.22360 0.03432 0.00000 0.05446 0.05446 2.27806 R24 2.63423 0.00541 0.00000 0.04477 0.04489 2.67912 R25 2.25115 0.00065 0.00000 0.00858 0.00858 2.25973 A1 2.08039 0.00069 0.00000 0.00289 0.00209 2.08248 A2 2.10542 -0.00105 0.00000 -0.01258 -0.01216 2.09326 A3 2.07662 0.00038 0.00000 0.01251 0.01291 2.08953 A4 1.69664 0.00002 0.00000 -0.00531 -0.00467 1.69197 A5 2.08113 0.00154 0.00000 0.01038 0.01064 2.09177 A6 2.08957 -0.00004 0.00000 -0.01220 -0.01371 2.07587 A7 1.71577 -0.00144 0.00000 0.00556 0.00592 1.72169 A8 1.60340 0.00212 0.00000 0.02170 0.02113 1.62453 A9 2.05959 -0.00177 0.00000 -0.00594 -0.00511 2.05448 A10 1.71456 -0.00080 0.00000 -0.02080 -0.02000 1.69456 A11 2.07601 0.00075 0.00000 0.00071 0.00036 2.07638 A12 2.07978 0.00077 0.00000 0.03529 0.03373 2.11352 A13 1.72305 -0.00095 0.00000 -0.00209 -0.00193 1.72112 A14 1.67457 0.00123 0.00000 -0.02886 -0.02973 1.64484 A15 2.03627 -0.00128 0.00000 -0.01266 -0.01213 2.02414 A16 2.07002 0.00204 0.00000 0.01761 0.01661 2.08662 A17 2.07504 0.00055 0.00000 0.02773 0.02842 2.10346 A18 2.10824 -0.00246 0.00000 -0.04338 -0.04308 2.06517 A19 1.54888 0.00203 0.00000 0.03876 0.03814 1.58702 A20 1.87732 -0.00325 0.00000 -0.00533 -0.00636 1.87095 A21 1.64104 -0.00130 0.00000 -0.07768 -0.07658 1.56446 A22 2.21661 -0.00019 0.00000 0.01359 0.01343 2.23004 A23 2.11184 -0.00252 0.00000 -0.02527 -0.02481 2.08703 A24 1.88577 0.00343 0.00000 0.02328 0.02252 1.90829 A25 1.88378 -0.00059 0.00000 -0.01692 -0.01832 1.86547 A26 1.56236 0.00062 0.00000 0.00600 0.00697 1.56934 A27 1.69707 -0.00075 0.00000 0.00185 0.00215 1.69923 A28 2.20553 0.00009 0.00000 0.00769 0.00740 2.21293 A29 1.87708 0.00141 0.00000 0.02906 0.02962 1.90670 A30 2.09985 -0.00131 0.00000 -0.03499 -0.03508 2.06478 A31 1.93081 0.00052 0.00000 -0.00300 -0.00220 1.92861 A32 1.86083 0.00041 0.00000 0.01475 0.01676 1.87759 A33 1.97241 -0.00143 0.00000 -0.02041 -0.02488 1.94753 A34 1.86403 -0.00014 0.00000 -0.00353 -0.00426 1.85976 A35 1.93495 0.00099 0.00000 0.01215 0.01344 1.94838 A36 1.89571 -0.00033 0.00000 0.00109 0.00245 1.89817 A37 1.96916 -0.00124 0.00000 -0.00365 -0.00761 1.96155 A38 1.93444 -0.00028 0.00000 0.00645 0.00848 1.94291 A39 1.86840 0.00049 0.00000 -0.00919 -0.00882 1.85958 A40 1.92828 0.00174 0.00000 0.00506 0.00561 1.93389 A41 1.90150 -0.00083 0.00000 -0.00056 0.00114 1.90265 A42 1.85735 0.00013 0.00000 0.00158 0.00101 1.85836 A43 1.85960 -0.00225 0.00000 -0.02337 -0.02406 1.83554 A44 2.27759 -0.00098 0.00000 0.01936 0.01950 2.29709 A45 2.14519 0.00321 0.00000 0.00516 0.00530 2.15049 A46 1.84734 0.00118 0.00000 -0.00306 -0.00350 1.84385 A47 2.33312 -0.00868 0.00000 -0.04856 -0.04853 2.28459 A48 2.10234 0.00754 0.00000 0.05238 0.05241 2.15475 A49 1.95069 -0.00368 0.00000 -0.02104 -0.02155 1.92914 D1 -1.11375 -0.00220 0.00000 -0.02412 -0.02414 -1.13789 D2 -2.92454 -0.00094 0.00000 -0.03021 -0.03112 -2.95566 D3 0.56734 0.00027 0.00000 -0.00425 -0.00492 0.56242 D4 1.80821 -0.00201 0.00000 -0.00775 -0.00723 1.80098 D5 -0.00259 -0.00075 0.00000 -0.01384 -0.01420 -0.01679 D6 -2.79389 0.00046 0.00000 0.01212 0.01200 -2.78190 D7 0.06488 -0.00068 0.00000 0.03204 0.03269 0.09758 D8 2.94849 -0.00053 0.00000 0.03377 0.03477 2.98326 D9 -2.86072 -0.00069 0.00000 0.01911 0.01899 -2.84173 D10 0.02288 -0.00054 0.00000 0.02084 0.02107 0.04395 D11 3.10562 -0.00056 0.00000 -0.03050 -0.03083 3.07480 D12 0.86035 -0.00040 0.00000 -0.05891 -0.05907 0.80129 D13 -1.06589 -0.00296 0.00000 -0.05446 -0.05550 -1.12139 D14 -1.06453 0.00071 0.00000 -0.01973 -0.01955 -1.08408 D15 2.97338 0.00087 0.00000 -0.04814 -0.04779 2.92560 D16 1.04714 -0.00169 0.00000 -0.04369 -0.04422 1.00292 D17 1.00642 -0.00087 0.00000 -0.02113 -0.01990 0.98651 D18 -1.23886 -0.00071 0.00000 -0.04954 -0.04814 -1.28700 D19 3.11809 -0.00327 0.00000 -0.04509 -0.04457 3.07351 D20 -0.58827 0.00082 0.00000 -0.09914 -0.09999 -0.68826 D21 -2.76117 -0.00033 0.00000 -0.10805 -0.10820 -2.86937 D22 1.50334 -0.00062 0.00000 -0.10808 -0.10876 1.39458 D23 1.14648 0.00208 0.00000 -0.09418 -0.09508 1.05140 D24 -1.02642 0.00093 0.00000 -0.10309 -0.10329 -1.12971 D25 -3.04509 0.00064 0.00000 -0.10312 -0.10385 3.13424 D26 2.89934 0.00137 0.00000 -0.07675 -0.07753 2.82181 D27 0.72644 0.00022 0.00000 -0.08567 -0.08574 0.64070 D28 -1.29224 -0.00007 0.00000 -0.08570 -0.08630 -1.37853 D29 1.13406 0.00187 0.00000 -0.00142 -0.00199 1.13208 D30 -1.74446 0.00125 0.00000 -0.01427 -0.01473 -1.75919 D31 2.96291 0.00048 0.00000 -0.01637 -0.01627 2.94664 D32 0.08438 -0.00015 0.00000 -0.02922 -0.02901 0.05537 D33 -0.63874 0.00071 0.00000 0.03569 0.03722 -0.60153 D34 2.76592 0.00008 0.00000 0.02284 0.02447 2.79039 D35 -1.10054 0.00064 0.00000 -0.05166 -0.05199 -1.15253 D36 2.94243 0.00043 0.00000 -0.05824 -0.05827 2.88416 D37 0.83910 0.00171 0.00000 -0.02387 -0.02398 0.81513 D38 3.06853 0.00032 0.00000 -0.04631 -0.04672 3.02181 D39 0.82832 0.00011 0.00000 -0.05289 -0.05299 0.77533 D40 -1.27501 0.00139 0.00000 -0.01852 -0.01870 -1.29371 D41 1.00557 0.00155 0.00000 -0.02620 -0.02740 0.97817 D42 -1.23464 0.00135 0.00000 -0.03278 -0.03367 -1.26832 D43 2.94521 0.00263 0.00000 0.00159 0.00061 2.94583 D44 2.73178 -0.00068 0.00000 -0.15095 -0.15208 2.57970 D45 -1.53096 -0.00035 0.00000 -0.14840 -0.14881 -1.67977 D46 0.55043 -0.00131 0.00000 -0.14925 -0.14952 0.40091 D47 0.93602 -0.00066 0.00000 -0.11772 -0.11757 0.81846 D48 2.95647 -0.00033 0.00000 -0.11516 -0.11430 2.84217 D49 -1.24532 -0.00129 0.00000 -0.11601 -0.11501 -1.36034 D50 -0.85962 0.00006 0.00000 -0.09697 -0.09733 -0.95695 D51 1.16083 0.00039 0.00000 -0.09441 -0.09407 1.06676 D52 -3.04096 -0.00058 0.00000 -0.09527 -0.09478 -3.13574 D53 0.13449 -0.00068 0.00000 0.06429 0.06342 0.19790 D54 1.93459 -0.00030 0.00000 0.06214 0.06113 1.99572 D55 -1.67989 -0.00018 0.00000 0.05711 0.05665 -1.62323 D56 -1.64762 -0.00058 0.00000 0.01011 0.01034 -1.63728 D57 0.15249 -0.00020 0.00000 0.00796 0.00805 0.16054 D58 2.82120 -0.00008 0.00000 0.00293 0.00357 2.82477 D59 1.88682 -0.00210 0.00000 -0.01581 -0.01637 1.87045 D60 -2.59626 -0.00172 0.00000 -0.01796 -0.01866 -2.61492 D61 0.07245 -0.00159 0.00000 -0.02299 -0.02314 0.04931 D62 1.82956 -0.00247 0.00000 0.01943 0.01855 1.84811 D63 -1.34306 -0.00073 0.00000 0.05081 0.04938 -1.29368 D64 -2.86618 -0.00108 0.00000 0.01595 0.01695 -2.84923 D65 0.24439 0.00066 0.00000 0.04733 0.04778 0.29217 D66 -0.08928 0.00083 0.00000 0.04954 0.05022 -0.03907 D67 3.02128 0.00257 0.00000 0.08092 0.08105 3.10233 D68 -1.97486 0.00251 0.00000 -0.00004 0.00077 -1.97410 D69 1.12368 0.00210 0.00000 0.03045 0.03125 1.15492 D70 -0.02971 0.00194 0.00000 -0.01003 -0.01039 -0.04011 D71 3.06882 0.00154 0.00000 0.02046 0.02009 3.08891 D72 2.67311 0.00245 0.00000 -0.00239 -0.00274 2.67037 D73 -0.51154 0.00205 0.00000 0.02810 0.02774 -0.48380 D74 0.04023 0.00026 0.00000 0.16675 0.16520 0.20543 D75 2.21649 0.00032 0.00000 0.17642 0.17499 2.39149 D76 -2.03221 0.00098 0.00000 0.18089 0.18012 -1.85209 D77 -2.13887 -0.00011 0.00000 0.17673 0.17659 -1.96229 D78 0.03739 -0.00006 0.00000 0.18641 0.18638 0.22377 D79 2.07187 0.00060 0.00000 0.19088 0.19150 2.26338 D80 2.10137 -0.00031 0.00000 0.17341 0.17250 2.27387 D81 -2.00556 -0.00026 0.00000 0.18308 0.18229 -1.82327 D82 0.02893 0.00040 0.00000 0.18755 0.18742 0.21635 D83 -0.02893 -0.00117 0.00000 0.04427 0.04398 0.01505 D84 -3.13153 -0.00070 0.00000 0.01614 0.01622 -3.11531 D85 0.07198 0.00012 0.00000 -0.05950 -0.05889 0.01309 D86 -3.04358 -0.00101 0.00000 -0.08381 -0.08475 -3.12833 Item Value Threshold Converged? Maximum Force 0.034320 0.000450 NO RMS Force 0.003817 0.000300 NO Maximum Displacement 0.340897 0.001800 NO RMS Displacement 0.072033 0.001200 NO Predicted change in Energy=-8.171629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.802054 2.070553 -0.298438 2 6 0 -4.521441 1.758228 0.065501 3 6 0 -5.391541 4.313476 0.313991 4 6 0 -6.255568 3.343684 -0.118490 5 1 0 -6.374262 1.380912 -0.885435 6 1 0 -7.198221 3.647798 -0.525497 7 6 0 -3.465190 3.095778 -1.463433 8 1 0 -2.515801 2.839675 -1.057446 9 6 0 -4.086885 4.310942 -1.434376 10 1 0 -3.663970 5.237154 -1.118193 11 1 0 -5.703518 5.340739 0.280411 12 1 0 -4.098768 0.816737 -0.224810 13 6 0 -4.274366 3.989811 1.288155 14 1 0 -3.414881 4.619901 1.101941 15 1 0 -4.627154 4.234682 2.284326 16 6 0 -3.897941 2.477237 1.247288 17 1 0 -2.824919 2.348062 1.264358 18 1 0 -4.280484 1.993391 2.140357 19 6 0 -5.148440 4.339909 -2.462810 20 6 0 -4.034323 2.281705 -2.554774 21 8 0 -5.061261 3.073985 -3.127183 22 8 0 -3.753853 1.185689 -2.942094 23 8 0 -5.962919 5.181239 -2.749178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367468 0.000000 3 C 2.360995 2.710740 0.000000 4 C 1.363421 2.356845 1.368970 0.000000 5 H 1.071257 2.116504 3.317272 2.110632 0.000000 6 H 2.118617 3.329400 2.100467 1.070857 2.438696 7 C 2.805216 2.289617 2.890131 3.107497 3.426010 8 H 3.459350 2.540301 3.510386 3.888640 4.128595 9 C 3.041628 2.992460 2.181495 2.714835 3.757460 10 H 3.907782 3.773501 2.426692 3.361698 4.719159 11 H 3.322482 3.778608 1.074116 2.110002 4.182024 12 H 2.116285 1.072072 3.766797 3.323936 2.435691 13 C 2.921414 2.556539 1.517179 2.514218 3.992544 14 H 3.762822 3.238495 2.149870 3.344799 4.816497 15 H 3.568545 3.326738 2.114879 3.036303 4.609097 16 C 2.486023 1.517348 2.544339 2.859106 3.447115 17 H 3.373823 2.159479 3.369510 3.830520 4.260848 18 H 2.875562 2.101997 3.154815 3.290386 3.730208 19 C 3.203388 3.667501 2.787548 2.777415 3.570213 20 C 2.874110 2.716091 3.768281 3.463698 3.012214 21 O 3.091512 3.495118 3.672479 3.248282 3.100952 22 O 3.459339 3.156361 4.802829 4.346062 3.336840 23 O 3.963379 4.660180 3.234578 3.222231 4.252673 6 7 8 9 10 6 H 0.000000 7 C 3.888441 0.000000 8 H 4.781327 1.063839 0.000000 9 C 3.308509 1.365274 2.185179 0.000000 10 H 3.920239 2.178117 2.658926 1.066160 0.000000 11 H 2.397847 3.618143 4.266934 2.571863 2.475193 12 H 4.208554 2.670138 2.700250 3.697656 4.530703 13 C 3.457634 3.004214 3.149160 2.747808 2.778301 14 H 4.231690 2.984397 2.939473 2.641959 2.317766 15 H 3.853560 4.085702 4.191813 3.758517 3.675569 16 C 3.924899 2.813872 2.711728 3.254150 3.642442 17 H 4.900884 2.899978 2.393327 3.567720 3.837631 18 H 4.284511 3.855810 3.749167 4.264650 4.638991 19 C 2.904102 2.319471 3.340140 1.478315 2.194696 20 C 3.999303 1.475686 2.204366 2.318589 3.306902 21 O 3.415352 2.305641 3.289085 2.311940 3.266154 22 O 4.874997 2.432735 2.796487 3.485875 4.443991 23 O 2.970214 3.498706 4.497500 2.450638 2.819292 11 12 13 14 15 11 H 0.000000 12 H 4.826704 0.000000 13 C 2.209757 3.519702 0.000000 14 H 2.536213 4.085588 1.081851 0.000000 15 H 2.529347 4.272857 1.084794 1.736673 0.000000 16 C 3.520597 2.228153 1.559246 2.201245 2.166983 17 H 4.267388 2.487021 2.190161 2.352804 2.801379 18 H 4.085237 2.647934 2.170710 2.954003 2.272508 19 C 2.972379 4.303859 3.867339 3.973798 4.776831 20 C 4.492457 2.753001 4.212285 4.384339 5.251900 21 O 4.142748 3.800701 4.577461 4.794362 5.551585 22 O 5.608045 2.763824 5.101866 5.316289 6.113467 23 O 3.044855 5.375535 4.535501 4.651743 5.293052 16 17 18 19 20 16 C 0.000000 17 H 1.080904 0.000000 18 H 1.085366 1.735464 0.000000 19 C 4.335680 4.822654 5.239146 0.000000 20 C 3.809528 4.006598 4.710411 2.342203 0.000000 21 O 4.565678 4.981348 5.433625 1.432325 1.417731 22 O 4.386317 4.461868 5.173106 3.481909 1.195798 23 O 5.248572 5.829444 6.074580 1.205496 3.487775 21 22 23 21 O 0.000000 22 O 2.304178 0.000000 23 O 2.323014 4.569640 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732839 -0.450861 1.501560 2 6 0 1.173773 -1.305531 0.529404 3 6 0 1.307458 1.369587 0.112287 4 6 0 0.854401 0.894031 1.313397 5 1 0 0.134008 -0.822274 2.308433 6 1 0 0.389021 1.581969 1.989340 7 6 0 -0.330263 -0.689802 -1.083388 8 1 0 0.133202 -1.338502 -1.787762 9 6 0 -0.366915 0.674863 -1.101283 10 1 0 -0.052720 1.311684 -1.896542 11 1 0 1.230018 2.420944 -0.093570 12 1 0 0.931659 -2.348380 0.585835 13 6 0 2.348942 0.610648 -0.688435 14 1 0 2.193112 0.758103 -1.748801 15 1 0 3.317734 1.039693 -0.455756 16 6 0 2.368323 -0.903166 -0.315285 17 1 0 2.446946 -1.516175 -1.202072 18 1 0 3.251743 -1.109175 0.280658 19 6 0 -1.451808 1.144866 -0.213860 20 6 0 -1.429084 -1.197092 -0.239054 21 8 0 -2.076969 -0.046587 0.277228 22 8 0 -1.771680 -2.314970 0.011759 23 8 0 -1.803940 2.253664 0.102035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194090 0.9111018 0.6758287 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8188124394 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.003697 0.003995 -0.017350 Ang= 2.08 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.604270924 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004939682 -0.029218459 -0.001382321 2 6 0.005646653 0.004709161 -0.000611380 3 6 0.005689915 0.008377691 0.002495470 4 6 -0.014943588 0.024057000 0.002434110 5 1 -0.000355251 -0.000766480 -0.000604174 6 1 -0.000871475 -0.001300700 -0.002173584 7 6 -0.000910764 -0.009316294 -0.002300174 8 1 0.001211779 0.001889016 0.000621180 9 6 -0.000393333 0.008324151 0.003911973 10 1 -0.000048765 -0.000550200 0.004292539 11 1 -0.000891423 -0.000126699 0.000234282 12 1 0.000376809 -0.000420344 -0.000112934 13 6 -0.000535260 -0.001966518 0.000877106 14 1 0.000554142 -0.000615299 0.000107989 15 1 -0.000575945 -0.000384696 -0.000028490 16 6 0.001444942 -0.000112175 0.001621155 17 1 0.000457237 -0.000206161 -0.001310717 18 1 -0.000748841 0.000503554 0.000342784 19 6 -0.009397715 -0.005715020 -0.019860665 20 6 -0.004923893 0.009325373 -0.005155015 21 8 -0.002222082 0.008445203 0.014238660 22 8 -0.004822066 0.008272015 -0.001382143 23 8 0.021319243 -0.023204118 0.003744349 ------------------------------------------------------------------- Cartesian Forces: Max 0.029218459 RMS 0.007716894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031488019 RMS 0.004370497 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 --- -0.13976 -0.01105 0.00383 0.00402 0.01090 Eigenvalues --- 0.01650 0.01728 0.01990 0.02245 0.02618 Eigenvalues --- 0.03018 0.03142 0.03325 0.03441 0.03526 Eigenvalues --- 0.03973 0.04250 0.04687 0.04799 0.05219 Eigenvalues --- 0.05529 0.05814 0.06421 0.07423 0.07750 Eigenvalues --- 0.08761 0.09162 0.09275 0.09775 0.09799 Eigenvalues --- 0.10709 0.10942 0.11672 0.12426 0.13540 Eigenvalues --- 0.14711 0.16621 0.18057 0.20805 0.21530 Eigenvalues --- 0.24609 0.26851 0.27975 0.28768 0.29405 Eigenvalues --- 0.29580 0.29690 0.29945 0.30036 0.30133 Eigenvalues --- 0.30355 0.30413 0.30773 0.31173 0.32340 Eigenvalues --- 0.33705 0.36855 0.42199 0.47323 0.51123 Eigenvalues --- 0.61238 0.70211 0.88325 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.57707 0.57282 0.23807 -0.17290 -0.17048 R23 A27 R13 D33 D71 1 0.14105 -0.10467 -0.10289 0.09309 -0.09255 RFO step: Lambda0=9.841885506D-06 Lambda=-1.66665248D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.05612024 RMS(Int)= 0.00233115 Iteration 2 RMS(Cart)= 0.00255987 RMS(Int)= 0.00070310 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00070309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58414 0.00137 0.00000 -0.00814 -0.00789 2.57625 R2 2.57649 0.02419 0.00000 0.14704 0.14733 2.72382 R3 2.02438 0.00101 0.00000 0.00372 0.00372 2.02811 R4 4.32675 -0.00006 0.00000 -0.03545 -0.03516 4.29159 R5 2.02592 0.00055 0.00000 0.00291 0.00291 2.02883 R6 2.86737 0.00188 0.00000 0.00368 0.00338 2.87076 R7 2.58698 0.00569 0.00000 -0.00717 -0.00716 2.57982 R8 4.12243 0.00166 0.00000 0.01766 0.01728 4.13970 R9 2.02979 0.00013 0.00000 0.00200 0.00200 2.03179 R10 2.86705 0.00269 0.00000 0.00641 0.00668 2.87373 R11 2.02363 0.00122 0.00000 0.00221 0.00221 2.02583 R12 2.01036 0.00086 0.00000 0.00554 0.00554 2.01590 R13 2.57999 -0.00027 0.00000 0.01003 0.00976 2.58975 R14 2.78864 -0.00058 0.00000 0.00767 0.00771 2.79636 R15 2.01475 0.00078 0.00000 0.00310 0.00310 2.01785 R16 2.79361 0.00130 0.00000 0.02503 0.02499 2.81860 R17 2.04440 0.00006 0.00000 0.00141 0.00141 2.04582 R18 2.04996 0.00007 0.00000 0.00002 0.00002 2.04999 R19 2.94655 0.00305 0.00000 0.00042 0.00031 2.94686 R20 2.04261 0.00046 0.00000 0.00203 0.00203 2.04464 R21 2.05104 0.00032 0.00000 -0.00137 -0.00137 2.04967 R22 2.70670 -0.02209 0.00000 -0.13621 -0.13619 2.57051 R23 2.27806 -0.03149 0.00000 -0.03004 -0.03004 2.24802 R24 2.67912 -0.01195 0.00000 -0.09865 -0.09868 2.58045 R25 2.25973 -0.00827 0.00000 -0.01892 -0.01892 2.24081 A1 2.08248 -0.00191 0.00000 -0.02499 -0.02545 2.05703 A2 2.09326 0.00062 0.00000 0.02897 0.02875 2.12201 A3 2.08953 0.00100 0.00000 -0.01001 -0.00979 2.07974 A4 1.69197 0.00264 0.00000 0.04539 0.04632 1.73829 A5 2.09177 -0.00263 0.00000 -0.00517 -0.00504 2.08673 A6 2.07587 0.00119 0.00000 -0.01561 -0.01764 2.05823 A7 1.72169 0.00054 0.00000 -0.02581 -0.02625 1.69544 A8 1.62453 -0.00261 0.00000 0.02631 0.02631 1.65084 A9 2.05448 0.00125 0.00000 0.00369 0.00435 2.05883 A10 1.69456 0.00183 0.00000 0.01150 0.01238 1.70694 A11 2.07638 -0.00190 0.00000 -0.00378 -0.00384 2.07254 A12 2.11352 -0.00025 0.00000 0.01962 0.01846 2.13197 A13 1.72112 0.00179 0.00000 0.01487 0.01452 1.73565 A14 1.64484 -0.00373 0.00000 -0.06342 -0.06342 1.58142 A15 2.02414 0.00221 0.00000 -0.00130 -0.00096 2.02318 A16 2.08662 -0.00369 0.00000 -0.01912 -0.01949 2.06714 A17 2.10346 -0.00031 0.00000 -0.01857 -0.01833 2.08513 A18 2.06517 0.00378 0.00000 0.03545 0.03566 2.10083 A19 1.58702 -0.00163 0.00000 0.02182 0.02176 1.60878 A20 1.87095 0.00144 0.00000 -0.02705 -0.02786 1.84309 A21 1.56446 0.00285 0.00000 -0.01235 -0.01220 1.55226 A22 2.23004 -0.00104 0.00000 -0.02435 -0.02418 2.20586 A23 2.08703 0.00440 0.00000 0.04218 0.04229 2.12932 A24 1.90829 -0.00392 0.00000 -0.00967 -0.01020 1.89809 A25 1.86547 0.00242 0.00000 0.03646 0.03680 1.90227 A26 1.56934 -0.00285 0.00000 -0.04996 -0.05045 1.51889 A27 1.69923 0.00390 0.00000 0.03189 0.03259 1.73182 A28 2.21293 0.00060 0.00000 0.01293 0.01357 2.22649 A29 1.90670 -0.00654 0.00000 -0.05911 -0.05988 1.84682 A30 2.06478 0.00489 0.00000 0.04317 0.04395 2.10873 A31 1.92861 -0.00043 0.00000 -0.01301 -0.01224 1.91637 A32 1.87759 -0.00083 0.00000 0.01332 0.01392 1.89151 A33 1.94753 0.00265 0.00000 -0.00007 -0.00262 1.94490 A34 1.85976 0.00064 0.00000 0.00537 0.00508 1.86485 A35 1.94838 -0.00232 0.00000 -0.01116 -0.01067 1.93771 A36 1.89817 0.00026 0.00000 0.00720 0.00798 1.90614 A37 1.96155 0.00126 0.00000 -0.00140 -0.00447 1.95708 A38 1.94291 -0.00095 0.00000 0.00247 0.00340 1.94631 A39 1.85958 -0.00019 0.00000 -0.01028 -0.00937 1.85021 A40 1.93389 -0.00048 0.00000 -0.00031 0.00084 1.93473 A41 1.90265 -0.00031 0.00000 -0.00348 -0.00291 1.89974 A42 1.85836 0.00066 0.00000 0.01328 0.01284 1.87120 A43 1.83554 0.00681 0.00000 0.04251 0.04114 1.87667 A44 2.29709 0.00044 0.00000 -0.01929 -0.01865 2.27844 A45 2.15049 -0.00726 0.00000 -0.02307 -0.02242 2.12807 A46 1.84385 0.00348 0.00000 0.01016 0.00904 1.85289 A47 2.28459 0.00384 0.00000 0.01509 0.01560 2.30019 A48 2.15475 -0.00731 0.00000 -0.02525 -0.02472 2.13003 A49 1.92914 0.00022 0.00000 0.01876 0.01664 1.94579 D1 -1.13789 0.00241 0.00000 -0.00052 -0.00090 -1.13879 D2 -2.95566 0.00083 0.00000 0.00319 0.00284 -2.95282 D3 0.56242 0.00114 0.00000 0.05297 0.05200 0.61442 D4 1.80098 0.00097 0.00000 -0.03547 -0.03581 1.76517 D5 -0.01679 -0.00060 0.00000 -0.03176 -0.03208 -0.04887 D6 -2.78190 -0.00030 0.00000 0.01801 0.01709 -2.76481 D7 0.09758 -0.00108 0.00000 -0.00686 -0.00722 0.09036 D8 2.98326 -0.00152 0.00000 -0.01179 -0.01132 2.97194 D9 -2.84173 0.00040 0.00000 0.02343 0.02221 -2.81952 D10 0.04395 -0.00005 0.00000 0.01850 0.01811 0.06206 D11 3.07480 0.00131 0.00000 -0.01303 -0.01266 3.06214 D12 0.80129 0.00272 0.00000 0.01190 0.01239 0.81368 D13 -1.12139 0.00576 0.00000 0.02902 0.02939 -1.09200 D14 -1.08408 -0.00062 0.00000 -0.01299 -0.01293 -1.09701 D15 2.92560 0.00079 0.00000 0.01194 0.01212 2.93771 D16 1.00292 0.00382 0.00000 0.02905 0.02912 1.03204 D17 0.98651 0.00021 0.00000 -0.00761 -0.00737 0.97915 D18 -1.28700 0.00161 0.00000 0.01731 0.01768 -1.26932 D19 3.07351 0.00465 0.00000 0.03443 0.03468 3.10819 D20 -0.68826 -0.00161 0.00000 -0.13359 -0.13336 -0.82162 D21 -2.86937 -0.00120 0.00000 -0.13404 -0.13369 -3.00306 D22 1.39458 -0.00139 0.00000 -0.14523 -0.14531 1.24926 D23 1.05140 0.00013 0.00000 -0.06862 -0.06829 0.98311 D24 -1.12971 0.00054 0.00000 -0.06907 -0.06861 -1.19833 D25 3.13424 0.00035 0.00000 -0.08025 -0.08024 3.05400 D26 2.82181 -0.00047 0.00000 -0.08309 -0.08307 2.73874 D27 0.64070 -0.00007 0.00000 -0.08354 -0.08340 0.55730 D28 -1.37853 -0.00026 0.00000 -0.09472 -0.09503 -1.47356 D29 1.13208 -0.00262 0.00000 -0.03407 -0.03372 1.09836 D30 -1.75919 -0.00162 0.00000 -0.02157 -0.02161 -1.78080 D31 2.94664 0.00007 0.00000 -0.01071 -0.01024 2.93640 D32 0.05537 0.00107 0.00000 0.00179 0.00187 0.05724 D33 -0.60153 0.00072 0.00000 0.02968 0.03015 -0.57138 D34 2.79039 0.00172 0.00000 0.04217 0.04226 2.83265 D35 -1.15253 -0.00017 0.00000 -0.01104 -0.01089 -1.16342 D36 2.88416 -0.00029 0.00000 -0.01433 -0.01392 2.87025 D37 0.81513 -0.00508 0.00000 -0.05284 -0.05242 0.76271 D38 3.02181 0.00092 0.00000 -0.01350 -0.01375 3.00807 D39 0.77533 0.00081 0.00000 -0.01679 -0.01678 0.75855 D40 -1.29371 -0.00399 0.00000 -0.05530 -0.05528 -1.34899 D41 0.97817 -0.00085 0.00000 -0.00136 -0.00197 0.97620 D42 -1.26832 -0.00097 0.00000 -0.00465 -0.00500 -1.27332 D43 2.94583 -0.00576 0.00000 -0.04316 -0.04350 2.90233 D44 2.57970 0.00029 0.00000 -0.11513 -0.11527 2.46444 D45 -1.67977 0.00035 0.00000 -0.10807 -0.10792 -1.78769 D46 0.40091 0.00169 0.00000 -0.09091 -0.09078 0.31013 D47 0.81846 0.00052 0.00000 -0.09264 -0.09261 0.72585 D48 2.84217 0.00058 0.00000 -0.08559 -0.08525 2.75691 D49 -1.36034 0.00192 0.00000 -0.06842 -0.06812 -1.42845 D50 -0.95695 0.00003 0.00000 -0.07663 -0.07675 -1.03370 D51 1.06676 0.00009 0.00000 -0.06958 -0.06939 0.99737 D52 -3.13574 0.00143 0.00000 -0.05241 -0.05226 3.09518 D53 0.19790 -0.00067 0.00000 0.00435 0.00462 0.20252 D54 1.99572 -0.00217 0.00000 -0.02577 -0.02562 1.97010 D55 -1.62323 -0.00352 0.00000 -0.02396 -0.02229 -1.64553 D56 -1.63728 0.00084 0.00000 0.01132 0.01143 -1.62585 D57 0.16054 -0.00066 0.00000 -0.01880 -0.01880 0.14173 D58 2.82477 -0.00201 0.00000 -0.01699 -0.01548 2.80929 D59 1.87045 0.00171 0.00000 -0.02318 -0.02259 1.84786 D60 -2.61492 0.00021 0.00000 -0.05329 -0.05283 -2.66774 D61 0.04931 -0.00115 0.00000 -0.05149 -0.04950 -0.00019 D62 1.84811 0.00074 0.00000 -0.04967 -0.04814 1.79997 D63 -1.29368 0.00111 0.00000 -0.03447 -0.03426 -1.32795 D64 -2.84923 0.00050 0.00000 -0.03150 -0.02999 -2.87922 D65 0.29217 0.00087 0.00000 -0.01630 -0.01611 0.27606 D66 -0.03907 -0.00142 0.00000 -0.01527 -0.01324 -0.05230 D67 3.10233 -0.00104 0.00000 -0.00007 0.00064 3.10297 D68 -1.97410 0.00018 0.00000 0.05666 0.05731 -1.91679 D69 1.15492 -0.00066 0.00000 0.07034 0.07053 1.22545 D70 -0.04011 0.00271 0.00000 0.09399 0.09331 0.05320 D71 3.08891 0.00186 0.00000 0.10767 0.10653 -3.08774 D72 2.67037 0.00050 0.00000 0.08935 0.08952 2.75989 D73 -0.48380 -0.00034 0.00000 0.10303 0.10274 -0.38105 D74 0.20543 -0.00024 0.00000 0.13913 0.13919 0.34462 D75 2.39149 -0.00091 0.00000 0.14110 0.14094 2.53243 D76 -1.85209 -0.00056 0.00000 0.15499 0.15531 -1.69678 D77 -1.96229 0.00008 0.00000 0.16457 0.16480 -1.79749 D78 0.22377 -0.00059 0.00000 0.16655 0.16655 0.39031 D79 2.26338 -0.00025 0.00000 0.18043 0.18091 2.44429 D80 2.27387 0.00049 0.00000 0.16006 0.15993 2.43380 D81 -1.82327 -0.00017 0.00000 0.16204 0.16168 -1.66159 D82 0.21635 0.00017 0.00000 0.17592 0.17604 0.39239 D83 0.01505 -0.00358 0.00000 -0.10354 -0.10529 -0.09024 D84 -3.11531 -0.00289 0.00000 -0.11573 -0.11710 3.05077 D85 0.01309 0.00320 0.00000 0.07611 0.07580 0.08888 D86 -3.12833 0.00286 0.00000 0.06233 0.06358 -3.06474 Item Value Threshold Converged? Maximum Force 0.031488 0.000450 NO RMS Force 0.004370 0.000300 NO Maximum Displacement 0.263233 0.001800 NO RMS Displacement 0.056457 0.001200 NO Predicted change in Energy=-1.303998D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.797957 2.030254 -0.299821 2 6 0 -4.502544 1.768348 0.034654 3 6 0 -5.418281 4.321727 0.348590 4 6 0 -6.293724 3.365632 -0.079437 5 1 0 -6.370143 1.353225 -0.904843 6 1 0 -7.250845 3.644589 -0.473567 7 6 0 -3.446298 3.111144 -1.461587 8 1 0 -2.488548 2.885330 -1.049618 9 6 0 -4.095246 4.316483 -1.397388 10 1 0 -3.709564 5.245239 -1.038411 11 1 0 -5.728103 5.351164 0.332103 12 1 0 -4.052211 0.844041 -0.274376 13 6 0 -4.244814 3.995228 1.259051 14 1 0 -3.378773 4.573274 0.962644 15 1 0 -4.498438 4.303581 2.267713 16 6 0 -3.926957 2.468563 1.253745 17 1 0 -2.862627 2.296446 1.344568 18 1 0 -4.400979 2.008980 2.114287 19 6 0 -5.123970 4.282288 -2.476853 20 6 0 -4.037711 2.310163 -2.556290 21 8 0 -5.067600 3.053543 -3.057629 22 8 0 -3.769332 1.237504 -2.984622 23 8 0 -5.893092 5.114537 -2.838741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363291 0.000000 3 C 2.411522 2.730727 0.000000 4 C 1.441384 2.402636 1.365183 0.000000 5 H 1.073227 2.131410 3.359931 2.176446 0.000000 6 H 2.178796 3.366263 2.119610 1.072025 2.492386 7 C 2.836957 2.271012 2.937851 3.175364 3.456749 8 H 3.499363 2.545482 3.549867 3.956173 4.175534 9 C 3.054623 2.951208 2.190637 2.733938 3.768110 10 H 3.904232 3.724118 2.386705 3.336230 4.716385 11 H 3.381221 3.798295 1.075176 2.105144 4.233884 12 H 2.110777 1.073612 3.787946 3.379468 2.455517 13 C 2.950162 2.554323 1.520712 2.527048 4.022392 14 H 3.730042 3.160955 2.144745 3.322840 4.775407 15 H 3.667287 3.378458 2.128256 3.100308 4.719427 16 C 2.471097 1.519139 2.545107 2.860715 3.445669 17 H 3.375061 2.164276 3.409560 3.865666 4.272258 18 H 2.789251 2.095971 3.082432 3.199283 3.663710 19 C 3.203964 3.607455 2.841004 2.820672 3.550151 20 C 2.875494 2.687494 3.793506 3.512607 3.013843 21 O 3.030850 3.396061 3.651520 3.235802 3.036806 22 O 3.457156 3.152051 4.831331 4.397907 3.332130 23 O 3.995994 4.624609 3.318595 3.291343 4.256173 6 7 8 9 10 6 H 0.000000 7 C 3.966778 0.000000 8 H 4.856726 1.066769 0.000000 9 C 3.355994 1.370436 2.179592 0.000000 10 H 3.927060 2.191517 2.657099 1.067803 0.000000 11 H 2.424922 3.666285 4.299327 2.593825 2.442136 12 H 4.256056 2.629897 2.685685 3.649776 4.480145 13 C 3.487282 2.970034 3.105849 2.679972 2.669710 14 H 4.232977 2.831833 2.773239 2.479723 2.136628 15 H 3.940131 4.054206 4.129865 3.687235 3.526967 16 C 3.926179 2.831426 2.747398 3.235991 3.607099 17 H 4.937567 2.979750 2.493761 3.621909 3.884748 18 H 4.182577 3.861743 3.799431 4.213064 4.570659 19 C 2.990554 2.284059 3.306651 1.491538 2.235382 20 C 4.054955 1.479768 2.236243 2.317689 3.320588 21 O 3.434134 2.275805 3.272906 2.301497 3.274910 22 O 4.921421 2.436086 2.846046 3.479316 4.455698 23 O 3.098111 3.449194 4.445362 2.438573 2.833031 11 12 13 14 15 11 H 0.000000 12 H 4.846710 0.000000 13 C 2.213130 3.509769 0.000000 14 H 2.553830 3.986341 1.082600 0.000000 15 H 2.521129 4.316220 1.084807 1.740572 0.000000 16 C 3.521781 2.233812 1.559412 2.194323 2.173019 17 H 4.308984 2.479026 2.191714 2.365633 2.748939 18 H 4.013432 2.680380 2.168178 2.991118 2.301788 19 C 3.065569 4.221506 3.848675 3.867883 4.785672 20 C 4.521938 2.712352 4.176022 4.235417 5.239942 21 O 4.147965 3.695864 4.494161 4.617825 5.499619 22 O 5.635570 2.753228 5.083295 5.182741 6.125312 23 O 3.183939 5.310551 4.556487 4.589694 5.355239 16 17 18 19 20 16 C 0.000000 17 H 1.081976 0.000000 18 H 1.084641 1.744027 0.000000 19 C 4.317384 4.864206 5.173898 0.000000 20 C 3.814934 4.074027 4.694355 2.252897 0.000000 21 O 4.497912 4.981410 5.318291 1.360255 1.365513 22 O 4.416345 4.548116 5.195482 3.370991 1.185788 23 O 5.255027 5.884337 6.033521 1.189601 3.374423 21 22 23 21 O 0.000000 22 O 2.233568 0.000000 23 O 2.230930 4.423010 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732753 -0.499345 1.514078 2 6 0 1.123538 -1.324345 0.501544 3 6 0 1.369148 1.369754 0.129554 4 6 0 0.916656 0.919146 1.336172 5 1 0 0.112658 -0.849636 2.316945 6 1 0 0.480046 1.599903 2.039862 7 6 0 -0.343564 -0.673141 -1.105017 8 1 0 0.110266 -1.306658 -1.833502 9 6 0 -0.320493 0.697037 -1.091697 10 1 0 0.043102 1.349506 -1.854773 11 1 0 1.327699 2.424021 -0.077343 12 1 0 0.844332 -2.360749 0.525087 13 6 0 2.331113 0.561544 -0.727176 14 1 0 2.063923 0.660635 -1.771595 15 1 0 3.324717 0.982367 -0.615534 16 6 0 2.357001 -0.936876 -0.296090 17 1 0 2.493750 -1.582086 -1.153804 18 1 0 3.202600 -1.096996 0.364039 19 6 0 -1.441059 1.113803 -0.199888 20 6 0 -1.452216 -1.138663 -0.242524 21 8 0 -2.004436 -0.016455 0.305499 22 8 0 -1.856377 -2.225079 0.007367 23 8 0 -1.844233 2.197310 0.080494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2460152 0.9033483 0.6836575 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.0345293204 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000754 -0.001652 0.007944 Ang= -0.93 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.604073539 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010528874 0.026102056 0.003327955 2 6 -0.003712919 -0.004116147 0.005651776 3 6 -0.000092925 0.002975553 0.003412192 4 6 0.009756925 -0.030392834 -0.003799905 5 1 0.000978701 0.000999739 0.000403256 6 1 0.000802404 -0.000104442 -0.001013077 7 6 0.001026342 0.005277686 0.006617283 8 1 -0.001732035 -0.002092960 -0.001160847 9 6 0.004568985 -0.005727063 -0.016269796 10 1 -0.001722097 -0.002175739 -0.001280591 11 1 -0.000071748 -0.000360532 0.000065474 12 1 0.000227813 0.000209286 0.000757813 13 6 0.000633349 -0.003754360 0.001328741 14 1 -0.000012557 -0.000505795 0.003398841 15 1 -0.000876048 -0.001366050 -0.000023650 16 6 0.001388201 0.003763885 -0.000636646 17 1 -0.000151751 0.000584583 -0.001038275 18 1 0.000428224 0.000573453 0.000758487 19 6 -0.001945251 0.024278998 0.006236785 20 6 0.012344338 -0.000784021 0.008848718 21 8 -0.013801851 -0.006622284 -0.011392245 22 8 0.006757545 -0.013572069 -0.003820662 23 8 -0.004264770 0.006809058 -0.000371626 ------------------------------------------------------------------- Cartesian Forces: Max 0.030392834 RMS 0.007537352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025224370 RMS 0.003977734 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 --- -0.13957 -0.00541 0.00320 0.00384 0.01074 Eigenvalues --- 0.01672 0.01726 0.01997 0.02291 0.02619 Eigenvalues --- 0.03018 0.03174 0.03302 0.03439 0.03534 Eigenvalues --- 0.03995 0.04270 0.04697 0.04784 0.05201 Eigenvalues --- 0.05516 0.05818 0.06677 0.07524 0.07860 Eigenvalues --- 0.08766 0.09061 0.09305 0.09780 0.10023 Eigenvalues --- 0.10849 0.11195 0.11903 0.12367 0.13537 Eigenvalues --- 0.14718 0.16591 0.18053 0.21314 0.22743 Eigenvalues --- 0.25431 0.26680 0.27997 0.28767 0.29432 Eigenvalues --- 0.29559 0.29681 0.29916 0.30058 0.30132 Eigenvalues --- 0.30367 0.30383 0.30791 0.31136 0.32243 Eigenvalues --- 0.34413 0.36721 0.42126 0.46686 0.50952 Eigenvalues --- 0.60857 0.70909 0.88503 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.57577 0.57293 0.24009 -0.17312 -0.17138 R23 A27 R13 D33 D34 1 0.14101 -0.10634 -0.10293 0.09371 0.08708 RFO step: Lambda0=5.227869070D-05 Lambda=-1.06694717D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.05816414 RMS(Int)= 0.00298295 Iteration 2 RMS(Cart)= 0.00316604 RMS(Int)= 0.00070966 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00070962 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57625 0.00115 0.00000 0.03480 0.03457 2.61082 R2 2.72382 -0.02522 0.00000 -0.12594 -0.12617 2.59765 R3 2.02811 -0.00138 0.00000 -0.00360 -0.00360 2.02451 R4 4.29159 0.00461 0.00000 -0.06411 -0.06448 4.22711 R5 2.02883 -0.00030 0.00000 -0.00246 -0.00246 2.02638 R6 2.87076 -0.00077 0.00000 -0.00183 -0.00232 2.86844 R7 2.57982 0.00458 0.00000 0.05782 0.05784 2.63766 R8 4.13970 0.00666 0.00000 0.07211 0.07274 4.21244 R9 2.03179 -0.00033 0.00000 -0.00262 -0.00262 2.02917 R10 2.87373 0.00137 0.00000 0.00701 0.00734 2.88107 R11 2.02583 -0.00037 0.00000 0.00369 0.00369 2.02952 R12 2.01590 -0.00156 0.00000 -0.00619 -0.00619 2.00971 R13 2.58975 0.00149 0.00000 -0.00600 -0.00526 2.58449 R14 2.79636 0.00102 0.00000 -0.00546 -0.00594 2.79041 R15 2.01785 -0.00294 0.00000 -0.01134 -0.01134 2.00651 R16 2.81860 0.00188 0.00000 -0.04298 -0.04219 2.77640 R17 2.04582 -0.00121 0.00000 -0.00396 -0.00396 2.04185 R18 2.04999 -0.00021 0.00000 -0.00189 -0.00189 2.04810 R19 2.94686 -0.00731 0.00000 -0.01621 -0.01632 2.93055 R20 2.04464 -0.00033 0.00000 -0.00195 -0.00195 2.04269 R21 2.04967 0.00017 0.00000 0.00193 0.00193 2.05160 R22 2.57051 0.01907 0.00000 0.10573 0.10580 2.67631 R23 2.24802 0.00763 0.00000 -0.01360 -0.01360 2.23442 R24 2.58045 0.02093 0.00000 0.07939 0.07859 2.65903 R25 2.24081 0.01519 0.00000 0.01339 0.01339 2.25420 A1 2.05703 0.00171 0.00000 -0.00146 -0.00248 2.05455 A2 2.12201 -0.00094 0.00000 -0.01829 -0.01783 2.10418 A3 2.07974 -0.00059 0.00000 0.01750 0.01799 2.09773 A4 1.73829 -0.00313 0.00000 -0.02595 -0.02522 1.71307 A5 2.08673 0.00165 0.00000 0.00991 0.00948 2.09621 A6 2.05823 -0.00022 0.00000 -0.03413 -0.03434 2.02389 A7 1.69544 -0.00069 0.00000 -0.01457 -0.01466 1.68078 A8 1.65084 0.00396 0.00000 0.07387 0.07325 1.72409 A9 2.05883 -0.00149 0.00000 0.01086 0.01104 2.06987 A10 1.70694 -0.00325 0.00000 -0.03546 -0.03473 1.67221 A11 2.07254 0.00280 0.00000 0.00026 0.00045 2.07299 A12 2.13197 -0.00225 0.00000 -0.01561 -0.01565 2.11632 A13 1.73565 -0.00216 0.00000 0.02384 0.02376 1.75941 A14 1.58142 0.00647 0.00000 0.03181 0.03072 1.61215 A15 2.02318 -0.00097 0.00000 0.00884 0.00848 2.03166 A16 2.06714 0.00287 0.00000 0.02286 0.02215 2.08929 A17 2.08513 -0.00126 0.00000 -0.00779 -0.00745 2.07768 A18 2.10083 -0.00138 0.00000 -0.01241 -0.01208 2.08875 A19 1.60878 -0.00071 0.00000 -0.03029 -0.02999 1.57879 A20 1.84309 0.00089 0.00000 0.05547 0.05507 1.89816 A21 1.55226 0.00014 0.00000 0.01230 0.01261 1.56487 A22 2.20586 0.00100 0.00000 0.00279 0.00289 2.20875 A23 2.12932 -0.00267 0.00000 -0.00145 -0.00114 2.12818 A24 1.89809 0.00146 0.00000 -0.01262 -0.01370 1.88439 A25 1.90227 -0.00540 0.00000 -0.06599 -0.06551 1.83675 A26 1.51889 0.00279 0.00000 0.00232 0.00122 1.52011 A27 1.73182 -0.00122 0.00000 -0.01042 -0.00781 1.72401 A28 2.22649 -0.00161 0.00000 -0.00477 -0.00619 2.22030 A29 1.84682 0.00844 0.00000 0.07094 0.07019 1.91701 A30 2.10873 -0.00570 0.00000 -0.03507 -0.03558 2.07315 A31 1.91637 0.00096 0.00000 0.00347 0.00362 1.92000 A32 1.89151 0.00119 0.00000 0.01689 0.01752 1.90903 A33 1.94490 -0.00136 0.00000 -0.01788 -0.01928 1.92563 A34 1.86485 -0.00051 0.00000 -0.00346 -0.00374 1.86110 A35 1.93771 0.00050 0.00000 0.00213 0.00235 1.94006 A36 1.90614 -0.00073 0.00000 -0.00011 0.00059 1.90673 A37 1.95708 -0.00029 0.00000 -0.00902 -0.01216 1.94492 A38 1.94631 0.00110 0.00000 0.02153 0.02278 1.96909 A39 1.85021 -0.00053 0.00000 -0.02284 -0.02248 1.82773 A40 1.93473 -0.00013 0.00000 0.01012 0.01078 1.94552 A41 1.89974 -0.00035 0.00000 -0.00827 -0.00765 1.89209 A42 1.87120 0.00016 0.00000 0.00690 0.00665 1.87784 A43 1.87667 -0.00569 0.00000 -0.04983 -0.05058 1.82609 A44 2.27844 0.00002 0.00000 0.05344 0.05368 2.33212 A45 2.12807 0.00567 0.00000 -0.00362 -0.00333 2.12474 A46 1.85289 -0.00147 0.00000 -0.00952 -0.01245 1.84044 A47 2.30019 -0.00325 0.00000 0.01066 0.01212 2.31230 A48 2.13003 0.00472 0.00000 -0.00118 0.00028 2.13031 A49 1.94579 -0.00277 0.00000 -0.01038 -0.01355 1.93224 D1 -1.13879 -0.00275 0.00000 -0.01554 -0.01542 -1.15421 D2 -2.95282 -0.00049 0.00000 0.01496 0.01500 -2.93782 D3 0.61442 0.00002 0.00000 0.04640 0.04587 0.66029 D4 1.76517 -0.00200 0.00000 -0.02383 -0.02363 1.74153 D5 -0.04887 0.00025 0.00000 0.00667 0.00679 -0.04208 D6 -2.76481 0.00076 0.00000 0.03811 0.03766 -2.72715 D7 0.09036 0.00013 0.00000 -0.00134 -0.00163 0.08873 D8 2.97194 0.00086 0.00000 0.00809 0.00801 2.97995 D9 -2.81952 -0.00054 0.00000 0.01169 0.01156 -2.80796 D10 0.06206 0.00019 0.00000 0.02112 0.02120 0.08326 D11 3.06214 -0.00002 0.00000 0.00319 0.00288 3.06502 D12 0.81368 -0.00106 0.00000 -0.00319 -0.00319 0.81049 D13 -1.09200 -0.00269 0.00000 0.00209 0.00198 -1.09002 D14 -1.09701 0.00073 0.00000 0.00299 0.00304 -1.09397 D15 2.93771 -0.00031 0.00000 -0.00339 -0.00302 2.93469 D16 1.03204 -0.00194 0.00000 0.00189 0.00215 1.03418 D17 0.97915 -0.00016 0.00000 0.02558 0.02625 1.00540 D18 -1.26932 -0.00119 0.00000 0.01920 0.02018 -1.24913 D19 3.10819 -0.00282 0.00000 0.02448 0.02535 3.13355 D20 -0.82162 0.00110 0.00000 -0.10617 -0.10593 -0.92755 D21 -3.00306 0.00064 0.00000 -0.12928 -0.12860 -3.13166 D22 1.24926 0.00019 0.00000 -0.13530 -0.13485 1.11441 D23 0.98311 -0.00031 0.00000 -0.10150 -0.10285 0.88026 D24 -1.19833 -0.00077 0.00000 -0.12461 -0.12552 -1.32385 D25 3.05400 -0.00122 0.00000 -0.13063 -0.13177 2.92222 D26 2.73874 0.00083 0.00000 -0.07523 -0.07539 2.66335 D27 0.55730 0.00037 0.00000 -0.09834 -0.09806 0.45925 D28 -1.47356 -0.00008 0.00000 -0.10437 -0.10431 -1.57787 D29 1.09836 0.00468 0.00000 0.02574 0.02565 1.12401 D30 -1.78080 0.00393 0.00000 0.01546 0.01519 -1.76561 D31 2.93640 0.00099 0.00000 0.03239 0.03274 2.96913 D32 0.05724 0.00023 0.00000 0.02211 0.02228 0.07951 D33 -0.57138 -0.00052 0.00000 0.01364 0.01399 -0.55739 D34 2.83265 -0.00128 0.00000 0.00335 0.00353 2.83618 D35 -1.16342 -0.00015 0.00000 -0.00020 0.00000 -1.16342 D36 2.87025 0.00161 0.00000 0.01793 0.01783 2.88808 D37 0.76271 0.00699 0.00000 0.05349 0.05393 0.81664 D38 3.00807 -0.00162 0.00000 0.00313 0.00339 3.01146 D39 0.75855 0.00013 0.00000 0.02126 0.02123 0.77978 D40 -1.34899 0.00551 0.00000 0.05682 0.05733 -1.29166 D41 0.97620 -0.00166 0.00000 -0.01420 -0.01470 0.96150 D42 -1.27332 0.00009 0.00000 0.00393 0.00314 -1.27018 D43 2.90233 0.00547 0.00000 0.03949 0.03924 2.94157 D44 2.46444 0.00012 0.00000 -0.08643 -0.08655 2.37788 D45 -1.78769 0.00071 0.00000 -0.07909 -0.07892 -1.86661 D46 0.31013 -0.00025 0.00000 -0.07926 -0.07888 0.23125 D47 0.72585 0.00011 0.00000 -0.06284 -0.06291 0.66294 D48 2.75691 0.00070 0.00000 -0.05551 -0.05528 2.70163 D49 -1.42845 -0.00027 0.00000 -0.05567 -0.05524 -1.48370 D50 -1.03370 -0.00059 0.00000 -0.10619 -0.10630 -1.13999 D51 0.99737 0.00000 0.00000 -0.09885 -0.09867 0.89870 D52 3.09518 -0.00097 0.00000 -0.09902 -0.09863 2.99655 D53 0.20252 0.00069 0.00000 0.00984 0.01002 0.21254 D54 1.97010 -0.00094 0.00000 -0.04569 -0.04535 1.92475 D55 -1.64553 0.00049 0.00000 0.01639 0.01760 -1.62793 D56 -1.62585 0.00041 0.00000 0.00251 0.00223 -1.62361 D57 0.14173 -0.00122 0.00000 -0.05302 -0.05314 0.08859 D58 2.80929 0.00021 0.00000 0.00906 0.00981 2.81910 D59 1.84786 0.00161 0.00000 0.03955 0.03921 1.88707 D60 -2.66774 -0.00002 0.00000 -0.01599 -0.01616 -2.68390 D61 -0.00019 0.00141 0.00000 0.04610 0.04679 0.04660 D62 1.79997 -0.00031 0.00000 -0.04399 -0.04462 1.75534 D63 -1.32795 0.00008 0.00000 -0.04028 -0.04062 -1.36856 D64 -2.87922 -0.00108 0.00000 -0.07203 -0.07211 -2.95132 D65 0.27606 -0.00068 0.00000 -0.06831 -0.06810 0.20796 D66 -0.05230 -0.00143 0.00000 -0.10602 -0.10594 -0.15824 D67 3.10297 -0.00103 0.00000 -0.10230 -0.10193 3.00104 D68 -1.91679 0.00283 0.00000 0.08253 0.08272 -1.83407 D69 1.22545 0.00196 0.00000 0.10507 0.10565 1.33110 D70 0.05320 -0.00097 0.00000 0.02829 0.02877 0.08197 D71 -3.08774 -0.00183 0.00000 0.05083 0.05170 -3.03604 D72 2.75989 0.00133 0.00000 0.09252 0.09208 2.85197 D73 -0.38105 0.00046 0.00000 0.11506 0.11501 -0.26604 D74 0.34462 -0.00182 0.00000 0.10772 0.10718 0.45181 D75 2.53243 -0.00069 0.00000 0.13704 0.13638 2.66881 D76 -1.69678 -0.00078 0.00000 0.14634 0.14612 -1.55066 D77 -1.79749 -0.00245 0.00000 0.11441 0.11442 -1.68307 D78 0.39031 -0.00132 0.00000 0.14374 0.14361 0.53393 D79 2.44429 -0.00140 0.00000 0.15304 0.15335 2.59764 D80 2.43380 -0.00166 0.00000 0.11745 0.11725 2.55104 D81 -1.66159 -0.00053 0.00000 0.14678 0.14644 -1.51514 D82 0.39239 -0.00062 0.00000 0.15608 0.15618 0.54857 D83 -0.09024 0.00051 0.00000 -0.09767 -0.09671 -0.18694 D84 3.05077 0.00128 0.00000 -0.11783 -0.11620 2.93458 D85 0.08888 0.00059 0.00000 0.12615 0.12662 0.21550 D86 -3.06474 0.00017 0.00000 0.12300 0.12326 -2.94148 Item Value Threshold Converged? Maximum Force 0.025224 0.000450 NO RMS Force 0.003978 0.000300 NO Maximum Displacement 0.326858 0.001800 NO RMS Displacement 0.057739 0.001200 NO Predicted change in Energy=-8.165520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.769498 2.040330 -0.304191 2 6 0 -4.455295 1.786632 0.038279 3 6 0 -5.390110 4.311315 0.357755 4 6 0 -6.252728 3.309111 -0.089134 5 1 0 -6.314185 1.353594 -0.920179 6 1 0 -7.216652 3.573445 -0.482077 7 6 0 -3.472549 3.115873 -1.468705 8 1 0 -2.518561 2.895588 -1.053500 9 6 0 -4.103138 4.329458 -1.462242 10 1 0 -3.714235 5.253364 -1.112141 11 1 0 -5.738862 5.326840 0.367858 12 1 0 -3.982344 0.878328 -0.279769 13 6 0 -4.208966 3.990980 1.266973 14 1 0 -3.330254 4.523767 0.933071 15 1 0 -4.421875 4.341649 2.270137 16 6 0 -3.956090 2.461383 1.303018 17 1 0 -2.920791 2.236478 1.517534 18 1 0 -4.556755 2.033265 2.099620 19 6 0 -5.159227 4.347991 -2.483472 20 6 0 -4.058426 2.303896 -2.553996 21 8 0 -5.174604 3.031756 -3.005989 22 8 0 -3.759670 1.247824 -3.021330 23 8 0 -5.882942 5.188418 -2.893348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381585 0.000000 3 C 2.395721 2.711083 0.000000 4 C 1.374615 2.359014 1.395791 0.000000 5 H 1.071322 2.135799 3.351886 2.125667 0.000000 6 H 2.115736 3.329950 2.141500 1.073976 2.436005 7 C 2.790853 2.236889 2.905525 3.109655 3.388423 8 H 3.444056 2.484493 3.498816 3.878789 4.099059 9 C 3.059077 2.973473 2.229129 2.747230 3.746776 10 H 3.898779 3.727045 2.420043 3.357172 4.690927 11 H 3.354659 3.780111 1.073789 2.131696 4.216245 12 H 2.131845 1.072312 3.764790 3.331620 2.464445 13 C 2.951077 2.535650 1.524596 2.545769 4.021367 14 H 3.694346 3.091647 2.149216 3.325830 4.731636 15 H 3.706659 3.392701 2.143736 3.159797 4.763132 16 C 2.459442 1.517913 2.524318 2.816252 3.424969 17 H 3.387076 2.178361 3.427473 3.851458 4.270486 18 H 2.692415 2.078521 2.986316 3.048730 3.559452 19 C 3.232182 3.662691 2.850828 2.829817 3.569906 20 C 2.838812 2.673004 3.779074 3.449777 2.942937 21 O 2.938799 3.366795 3.605342 3.122069 2.909549 22 O 3.471357 3.183616 4.843710 4.366007 3.309316 23 O 4.077630 4.712193 3.403214 3.395902 4.334195 6 7 8 9 10 6 H 0.000000 7 C 3.898861 0.000000 8 H 4.781012 1.063491 0.000000 9 C 3.350559 1.367653 2.175761 0.000000 10 H 3.935229 2.180463 2.644273 1.061799 0.000000 11 H 2.445535 3.660262 4.278035 2.649459 2.508966 12 H 4.214894 2.584583 2.609724 3.650087 4.461577 13 C 3.504238 2.965140 3.072775 2.752159 2.738349 14 H 4.243800 2.787642 2.693748 2.524407 2.205141 15 H 3.996947 4.047553 4.093930 3.745984 3.573763 16 C 3.880014 2.888705 2.794316 3.340358 3.699546 17 H 4.923448 3.161549 2.684479 3.828521 4.079993 18 H 4.014021 3.883360 3.852272 4.262057 4.625396 19 C 2.972961 2.322230 3.335777 1.469210 2.188207 20 C 3.984845 1.476623 2.229972 2.301484 3.301026 21 O 3.291431 2.295062 3.299291 2.283687 3.264181 22 O 4.879246 2.445954 2.850936 3.470619 4.437501 23 O 3.193924 3.483539 4.467792 2.439995 2.807170 11 12 13 14 15 11 H 0.000000 12 H 4.826390 0.000000 13 C 2.221151 3.483156 0.000000 14 H 2.601112 3.896849 1.080502 0.000000 15 H 2.514701 4.323170 1.083807 1.735669 0.000000 16 C 3.501948 2.238743 1.550778 2.186769 2.165104 17 H 4.337467 2.490334 2.190994 2.396028 2.692845 18 H 3.904358 2.706532 2.155669 3.011269 2.318601 19 C 3.069887 4.275503 3.885394 3.879279 4.810460 20 C 4.527614 2.685171 4.179559 4.197345 5.249456 21 O 4.119301 3.673012 4.484504 4.598252 5.488162 22 O 5.660580 2.775296 5.110412 5.153008 6.165216 23 O 3.267321 5.387017 4.641586 4.647522 5.432615 16 17 18 19 20 16 C 0.000000 17 H 1.080946 0.000000 18 H 1.085660 1.748284 0.000000 19 C 4.398219 5.047487 5.169686 0.000000 20 C 3.861584 4.228015 4.688039 2.322727 0.000000 21 O 4.514160 5.116092 5.238889 1.416240 1.407100 22 O 4.495697 4.720427 5.241792 3.443703 1.192872 23 O 5.362738 6.078171 6.053387 1.182404 3.429939 21 22 23 21 O 0.000000 22 O 2.276991 0.000000 23 O 2.272800 4.478051 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748608 -0.503486 1.479168 2 6 0 1.192110 -1.290571 0.433902 3 6 0 1.318744 1.401947 0.143597 4 6 0 0.865640 0.859779 1.347334 5 1 0 0.132636 -0.919223 2.250837 6 1 0 0.395135 1.496088 2.073392 7 6 0 -0.310034 -0.658761 -1.098434 8 1 0 0.179743 -1.249673 -1.834610 9 6 0 -0.408065 0.705273 -1.081878 10 1 0 -0.079652 1.381845 -1.831420 11 1 0 1.253560 2.463821 -0.001997 12 1 0 0.953468 -2.335688 0.408732 13 6 0 2.321280 0.657885 -0.731437 14 1 0 2.021322 0.715121 -1.767890 15 1 0 3.288550 1.141721 -0.661231 16 6 0 2.452007 -0.815975 -0.267152 17 1 0 2.747585 -1.462548 -1.081413 18 1 0 3.226599 -0.868955 0.491701 19 6 0 -1.498389 1.115926 -0.186816 20 6 0 -1.390063 -1.203372 -0.251468 21 8 0 -1.953283 -0.090308 0.399534 22 8 0 -1.781804 -2.313765 -0.060385 23 8 0 -1.998659 2.157276 0.064977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2423303 0.8933152 0.6741973 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5568430231 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.009097 0.000078 -0.021231 Ang= -2.65 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603801076 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014678855 -0.013845873 -0.003296678 2 6 -0.005227410 -0.000025438 -0.002225319 3 6 -0.008673005 -0.010875875 -0.006369363 4 6 -0.001216243 0.023733880 0.008080598 5 1 -0.000653982 0.000195140 0.000139597 6 1 0.001495363 0.002160963 0.000710364 7 6 -0.001940274 -0.007463162 0.000648549 8 1 0.002734347 0.000285318 -0.002550300 9 6 -0.002902034 0.012488262 0.011973866 10 1 0.003215369 0.001962871 0.001912294 11 1 0.000038876 0.000128645 -0.001381983 12 1 -0.001056582 -0.001619999 0.001529204 13 6 -0.000507774 -0.002655917 -0.002196718 14 1 0.001280622 0.000687394 0.001747074 15 1 -0.002571663 -0.000854290 0.000156872 16 6 -0.000184856 0.002113457 0.000383800 17 1 0.000849863 0.000697309 -0.002522833 18 1 0.002520177 0.001128288 0.002234673 19 6 0.011201760 -0.030495351 -0.007311487 20 6 -0.009327174 0.004744348 -0.004519203 21 8 0.004687912 0.004382725 0.001006267 22 8 0.000784108 0.000833419 0.002626576 23 8 -0.009226256 0.012293885 -0.000775851 ------------------------------------------------------------------- Cartesian Forces: Max 0.030495351 RMS 0.006921435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015611742 RMS 0.002748760 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 --- -0.13883 -0.00198 0.00331 0.00604 0.01064 Eigenvalues --- 0.01672 0.01727 0.02003 0.02302 0.02647 Eigenvalues --- 0.03027 0.03180 0.03352 0.03431 0.03527 Eigenvalues --- 0.03990 0.04275 0.04716 0.04784 0.05218 Eigenvalues --- 0.05543 0.05827 0.06694 0.07544 0.07857 Eigenvalues --- 0.08783 0.08983 0.09305 0.09773 0.10055 Eigenvalues --- 0.10867 0.11451 0.12223 0.12440 0.13547 Eigenvalues --- 0.14730 0.16581 0.18107 0.21064 0.23588 Eigenvalues --- 0.25910 0.26817 0.28312 0.28765 0.29440 Eigenvalues --- 0.29509 0.29690 0.29880 0.30102 0.30164 Eigenvalues --- 0.30313 0.30382 0.30809 0.31086 0.32436 Eigenvalues --- 0.34327 0.36564 0.41995 0.45749 0.50649 Eigenvalues --- 0.60522 0.70978 0.88479 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R1 R7 1 0.57583 0.57395 0.23260 -0.16891 -0.16646 R23 A27 R13 D33 D34 1 0.13833 -0.10497 -0.10206 0.09532 0.08826 RFO step: Lambda0=2.781518365D-04 Lambda=-6.63304288D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07080787 RMS(Int)= 0.00845771 Iteration 2 RMS(Cart)= 0.00742623 RMS(Int)= 0.00111583 Iteration 3 RMS(Cart)= 0.00008692 RMS(Int)= 0.00111233 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00111233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61082 -0.00660 0.00000 -0.01083 -0.01115 2.59967 R2 2.59765 0.01561 0.00000 0.03379 0.03352 2.63117 R3 2.02451 0.00013 0.00000 0.00166 0.00166 2.02617 R4 4.22711 -0.00099 0.00000 0.01315 0.01264 4.23974 R5 2.02638 0.00045 0.00000 0.00153 0.00153 2.02791 R6 2.86844 0.00184 0.00000 0.00066 0.00057 2.86901 R7 2.63766 -0.01514 0.00000 -0.02786 -0.02780 2.60986 R8 4.21244 -0.00241 0.00000 -0.01720 -0.01673 4.19572 R9 2.02917 0.00010 0.00000 0.00094 0.00094 2.03011 R10 2.88107 0.00062 0.00000 -0.00582 -0.00556 2.87551 R11 2.02952 -0.00107 0.00000 -0.00281 -0.00281 2.02672 R12 2.00971 0.00140 0.00000 0.00165 0.00165 2.01135 R13 2.58449 0.00272 0.00000 0.00572 0.00508 2.58957 R14 2.79041 0.00140 0.00000 0.00617 0.00598 2.79639 R15 2.00651 0.00352 0.00000 0.00528 0.00528 2.01179 R16 2.77640 0.00380 0.00000 0.01547 0.01527 2.79167 R17 2.04185 0.00084 0.00000 0.00188 0.00188 2.04373 R18 2.04810 0.00037 0.00000 0.00156 0.00156 2.04966 R19 2.93055 -0.00078 0.00000 0.00991 0.01030 2.94085 R20 2.04269 0.00017 0.00000 0.00058 0.00058 2.04327 R21 2.05160 -0.00020 0.00000 -0.00080 -0.00080 2.05080 R22 2.67631 -0.00745 0.00000 -0.02893 -0.02842 2.64789 R23 2.23442 0.01465 0.00000 0.01543 0.01543 2.24985 R24 2.65903 -0.00588 0.00000 -0.02611 -0.02560 2.63344 R25 2.25420 -0.00157 0.00000 -0.00324 -0.00324 2.25096 A1 2.05455 -0.00012 0.00000 0.01535 0.01380 2.06835 A2 2.10418 0.00062 0.00000 -0.00159 -0.00094 2.10324 A3 2.09773 -0.00042 0.00000 -0.01032 -0.00947 2.08826 A4 1.71307 0.00035 0.00000 0.00467 0.00631 1.71938 A5 2.09621 -0.00021 0.00000 -0.00732 -0.00744 2.08877 A6 2.02389 -0.00034 0.00000 0.03731 0.03533 2.05922 A7 1.68078 0.00082 0.00000 0.01344 0.01334 1.69412 A8 1.72409 -0.00179 0.00000 -0.05509 -0.05642 1.66767 A9 2.06987 0.00082 0.00000 -0.01395 -0.01248 2.05739 A10 1.67221 0.00227 0.00000 0.01777 0.01900 1.69121 A11 2.07299 -0.00172 0.00000 0.00506 0.00499 2.07798 A12 2.11632 0.00090 0.00000 -0.00531 -0.00710 2.10922 A13 1.75941 0.00012 0.00000 -0.01792 -0.01772 1.74169 A14 1.61215 -0.00280 0.00000 0.01679 0.01519 1.62734 A15 2.03166 0.00098 0.00000 -0.00637 -0.00465 2.02701 A16 2.08929 -0.00057 0.00000 -0.00869 -0.00968 2.07961 A17 2.07768 0.00259 0.00000 0.00587 0.00644 2.08412 A18 2.08875 -0.00215 0.00000 0.00434 0.00483 2.09358 A19 1.57879 -0.00017 0.00000 -0.00120 -0.00091 1.57788 A20 1.89816 -0.00077 0.00000 -0.01190 -0.01280 1.88535 A21 1.56487 0.00190 0.00000 0.01195 0.01266 1.57753 A22 2.20875 0.00031 0.00000 0.00410 0.00358 2.21233 A23 2.12818 0.00031 0.00000 -0.00902 -0.00858 2.11959 A24 1.88439 -0.00090 0.00000 0.00515 0.00527 1.88965 A25 1.83675 0.00150 0.00000 0.02511 0.02397 1.86072 A26 1.52011 -0.00074 0.00000 0.02490 0.02501 1.54512 A27 1.72401 0.00192 0.00000 -0.03036 -0.02939 1.69462 A28 2.22030 0.00094 0.00000 0.00442 0.00312 2.22342 A29 1.91701 -0.00567 0.00000 -0.02316 -0.02278 1.89422 A30 2.07315 0.00400 0.00000 0.00982 0.01036 2.08351 A31 1.92000 -0.00009 0.00000 0.00191 0.00314 1.92313 A32 1.90903 -0.00101 0.00000 -0.02843 -0.02615 1.88288 A33 1.92563 0.00176 0.00000 0.03329 0.02729 1.95291 A34 1.86110 0.00047 0.00000 0.00360 0.00260 1.86370 A35 1.94006 -0.00064 0.00000 -0.00318 -0.00178 1.93828 A36 1.90673 -0.00057 0.00000 -0.00912 -0.00701 1.89973 A37 1.94492 -0.00045 0.00000 0.02154 0.01456 1.95948 A38 1.96909 -0.00059 0.00000 -0.02485 -0.02200 1.94710 A39 1.82773 0.00180 0.00000 0.01959 0.02079 1.84852 A40 1.94552 0.00110 0.00000 -0.00951 -0.00764 1.93788 A41 1.89209 -0.00178 0.00000 0.00134 0.00304 1.89512 A42 1.87784 -0.00012 0.00000 -0.00636 -0.00726 1.87059 A43 1.82609 0.00502 0.00000 0.01801 0.01707 1.84316 A44 2.33212 -0.00681 0.00000 -0.01425 -0.01382 2.31830 A45 2.12474 0.00180 0.00000 -0.00349 -0.00306 2.12169 A46 1.84044 0.00298 0.00000 0.00586 0.00488 1.84531 A47 2.31230 -0.00399 0.00000 -0.00518 -0.00471 2.30759 A48 2.13031 0.00102 0.00000 -0.00052 -0.00005 2.13026 A49 1.93224 -0.00125 0.00000 0.00722 0.00682 1.93906 D1 -1.15421 0.00060 0.00000 0.01569 0.01576 -1.13845 D2 -2.93782 -0.00054 0.00000 -0.00119 -0.00191 -2.93974 D3 0.66029 -0.00136 0.00000 -0.03481 -0.03649 0.62380 D4 1.74153 0.00086 0.00000 0.02982 0.03040 1.77193 D5 -0.04208 -0.00027 0.00000 0.01294 0.01272 -0.02936 D6 -2.72715 -0.00109 0.00000 -0.02068 -0.02185 -2.74900 D7 0.08873 0.00035 0.00000 -0.02171 -0.02193 0.06681 D8 2.97995 -0.00052 0.00000 -0.01430 -0.01399 2.96596 D9 -2.80796 -0.00007 0.00000 -0.03705 -0.03765 -2.84561 D10 0.08326 -0.00094 0.00000 -0.02965 -0.02971 0.05355 D11 3.06502 0.00033 0.00000 0.02596 0.02563 3.09065 D12 0.81049 0.00028 0.00000 0.02543 0.02571 0.83620 D13 -1.09002 0.00064 0.00000 0.01701 0.01715 -1.07286 D14 -1.09397 0.00038 0.00000 0.02259 0.02261 -1.07135 D15 2.93469 0.00033 0.00000 0.02206 0.02270 2.95739 D16 1.03418 0.00069 0.00000 0.01364 0.01414 1.04832 D17 1.00540 0.00104 0.00000 -0.00059 0.00094 1.00634 D18 -1.24913 0.00099 0.00000 -0.00112 0.00102 -1.24811 D19 3.13355 0.00135 0.00000 -0.00954 -0.00753 3.12601 D20 -0.92755 0.00218 0.00000 0.16287 0.16272 -0.76484 D21 -3.13166 0.00153 0.00000 0.17800 0.17876 -2.95290 D22 1.11441 0.00089 0.00000 0.18637 0.18631 1.30073 D23 0.88026 0.00152 0.00000 0.14889 0.14758 1.02784 D24 -1.32385 0.00087 0.00000 0.16402 0.16362 -1.16023 D25 2.92222 0.00023 0.00000 0.17239 0.17118 3.09340 D26 2.66335 0.00165 0.00000 0.12824 0.12769 2.79104 D27 0.45925 0.00100 0.00000 0.14337 0.14373 0.60298 D28 -1.57787 0.00036 0.00000 0.15174 0.15129 -1.42658 D29 1.12401 -0.00136 0.00000 -0.00298 -0.00318 1.12083 D30 -1.76561 -0.00117 0.00000 -0.01064 -0.01138 -1.77699 D31 2.96913 -0.00030 0.00000 -0.01199 -0.01116 2.95798 D32 0.07951 -0.00011 0.00000 -0.01965 -0.01936 0.06016 D33 -0.55739 0.00039 0.00000 -0.03297 -0.03161 -0.58900 D34 2.83618 0.00058 0.00000 -0.04063 -0.03981 2.79637 D35 -1.16342 0.00054 0.00000 0.03726 0.03696 -1.12647 D36 2.88808 -0.00044 0.00000 0.02132 0.02108 2.90916 D37 0.81664 -0.00443 0.00000 0.00850 0.00815 0.82479 D38 3.01146 0.00166 0.00000 0.03111 0.03068 3.04214 D39 0.77978 0.00068 0.00000 0.01517 0.01481 0.79458 D40 -1.29166 -0.00331 0.00000 0.00235 0.00187 -1.28979 D41 0.96150 0.00130 0.00000 0.03631 0.03460 0.99611 D42 -1.27018 0.00032 0.00000 0.02037 0.01873 -1.25145 D43 2.94157 -0.00367 0.00000 0.00755 0.00580 2.94736 D44 2.37788 0.00072 0.00000 0.16863 0.16811 2.54599 D45 -1.86661 0.00065 0.00000 0.15744 0.15790 -1.70871 D46 0.23125 0.00040 0.00000 0.14888 0.14921 0.38045 D47 0.66294 -0.00033 0.00000 0.13801 0.13741 0.80035 D48 2.70163 -0.00041 0.00000 0.12682 0.12720 2.82883 D49 -1.48370 -0.00066 0.00000 0.11827 0.11851 -1.36519 D50 -1.13999 0.00083 0.00000 0.15051 0.15028 -0.98972 D51 0.89870 0.00076 0.00000 0.13932 0.14006 1.03876 D52 2.99655 0.00051 0.00000 0.13077 0.13137 3.12792 D53 0.21254 -0.00171 0.00000 -0.04399 -0.04418 0.16837 D54 1.92475 -0.00111 0.00000 0.01063 0.00996 1.93472 D55 -1.62793 -0.00239 0.00000 -0.01213 -0.01268 -1.64061 D56 -1.62361 -0.00099 0.00000 -0.03437 -0.03389 -1.65750 D57 0.08859 -0.00039 0.00000 0.02025 0.02025 0.10885 D58 2.81910 -0.00166 0.00000 -0.00251 -0.00239 2.81671 D59 1.88707 -0.00020 0.00000 -0.03302 -0.03279 1.85428 D60 -2.68390 0.00039 0.00000 0.02160 0.02135 -2.66255 D61 0.04660 -0.00088 0.00000 -0.00116 -0.00129 0.04531 D62 1.75534 0.00061 0.00000 0.02616 0.02552 1.78086 D63 -1.36856 0.00000 0.00000 0.01548 0.01502 -1.35354 D64 -2.95132 0.00158 0.00000 0.03221 0.03221 -2.91911 D65 0.20796 0.00098 0.00000 0.02153 0.02171 0.22967 D66 -0.15824 0.00086 0.00000 0.03409 0.03407 -0.12417 D67 3.00104 0.00026 0.00000 0.02341 0.02357 3.02461 D68 -1.83407 -0.00047 0.00000 -0.03990 -0.03977 -1.87384 D69 1.33110 -0.00124 0.00000 -0.05426 -0.05401 1.27710 D70 0.08197 0.00036 0.00000 -0.03234 -0.03218 0.04980 D71 -3.03604 -0.00041 0.00000 -0.04670 -0.04642 -3.08246 D72 2.85197 -0.00136 0.00000 -0.05348 -0.05380 2.79817 D73 -0.26604 -0.00212 0.00000 -0.06784 -0.06804 -0.33408 D74 0.45181 -0.00022 0.00000 -0.19448 -0.19549 0.25632 D75 2.66881 -0.00049 0.00000 -0.21811 -0.21939 2.44942 D76 -1.55066 -0.00111 0.00000 -0.23067 -0.23085 -1.78151 D77 -1.68307 -0.00089 0.00000 -0.21779 -0.21765 -1.90072 D78 0.53393 -0.00116 0.00000 -0.24142 -0.24154 0.29238 D79 2.59764 -0.00177 0.00000 -0.25398 -0.25300 2.34464 D80 2.55104 -0.00073 0.00000 -0.21468 -0.21548 2.33556 D81 -1.51514 -0.00101 0.00000 -0.23831 -0.23938 -1.75452 D82 0.54857 -0.00162 0.00000 -0.25088 -0.25084 0.29773 D83 -0.18694 0.00018 0.00000 0.05366 0.05400 -0.13294 D84 2.93458 0.00068 0.00000 0.06566 0.06603 3.00061 D85 0.21550 -0.00075 0.00000 -0.05587 -0.05589 0.15960 D86 -2.94148 -0.00030 0.00000 -0.04665 -0.04679 -2.98827 Item Value Threshold Converged? Maximum Force 0.015612 0.000450 NO RMS Force 0.002749 0.000300 NO Maximum Displacement 0.410252 0.001800 NO RMS Displacement 0.073586 0.001200 NO Predicted change in Energy=-5.835918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.786582 2.044583 -0.290252 2 6 0 -4.481143 1.776903 0.051342 3 6 0 -5.405748 4.322906 0.329218 4 6 0 -6.269098 3.338014 -0.108954 5 1 0 -6.350237 1.345453 -0.876023 6 1 0 -7.224280 3.605775 -0.516592 7 6 0 -3.466527 3.077415 -1.469464 8 1 0 -2.515816 2.821830 -1.064874 9 6 0 -4.065523 4.309577 -1.440882 10 1 0 -3.645462 5.224772 -1.095442 11 1 0 -5.728228 5.347398 0.306503 12 1 0 -4.033047 0.849036 -0.248431 13 6 0 -4.275918 3.997004 1.294985 14 1 0 -3.414324 4.615633 1.083820 15 1 0 -4.608209 4.253673 2.295051 16 6 0 -3.901567 2.486837 1.261737 17 1 0 -2.830890 2.350915 1.327174 18 1 0 -4.339659 2.002775 2.128627 19 6 0 -5.123740 4.341201 -2.471203 20 6 0 -4.076484 2.290380 -2.564130 21 8 0 -5.140450 3.058047 -3.033879 22 8 0 -3.812923 1.224892 -3.026869 23 8 0 -5.861901 5.196266 -2.847289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375685 0.000000 3 C 2.391555 2.722911 0.000000 4 C 1.392356 2.378980 1.381079 0.000000 5 H 1.072202 2.130649 3.348117 2.136651 0.000000 6 H 2.134368 3.345463 2.129960 1.072491 2.449938 7 C 2.799989 2.243575 2.923540 3.126229 3.415794 8 H 3.449936 2.490044 3.542376 3.907346 4.113166 9 C 3.068581 2.968823 2.220278 2.752038 3.784840 10 H 3.917438 3.728442 2.437545 3.378828 4.734244 11 H 3.356800 3.790615 1.074287 2.121973 4.219102 12 H 2.122726 1.073122 3.779651 3.348789 2.451463 13 C 2.933773 2.552962 1.521655 2.525486 4.005845 14 H 3.758454 3.203514 2.149625 3.347351 4.811927 15 H 3.598948 3.344363 2.122584 3.062062 4.641994 16 C 2.481438 1.518213 2.550158 2.865048 3.445106 17 H 3.383196 2.163463 3.393311 3.854620 4.272099 18 H 2.818920 2.094313 3.123689 3.242278 3.674563 19 C 3.235794 3.654010 2.814644 2.810418 3.608795 20 C 2.855761 2.695942 3.777508 3.454415 2.985389 21 O 2.995344 3.405085 3.602870 3.147605 3.008805 22 O 3.472218 3.197908 4.837159 4.360311 3.328459 23 O 4.059214 4.690479 3.325812 3.334275 4.353518 6 7 8 9 10 6 H 0.000000 7 C 3.912523 0.000000 8 H 4.804666 1.064362 0.000000 9 C 3.365620 1.370341 2.180909 0.000000 10 H 3.970410 2.187019 2.655403 1.064595 0.000000 11 H 2.439038 3.663629 4.310308 2.625837 2.513643 12 H 4.225576 2.603371 2.619253 3.660374 4.473781 13 C 3.482486 3.023729 3.169846 2.761691 2.760259 14 H 4.254045 2.981291 2.939716 2.625234 2.274568 15 H 3.894732 4.105922 4.209201 3.775557 3.655866 16 C 3.931272 2.827986 2.728671 3.263957 3.621902 17 H 4.927070 2.958550 2.458236 3.608713 3.845991 18 H 4.229401 3.855317 3.767718 4.258859 4.610617 19 C 2.962030 2.312356 3.329792 1.477290 2.204251 20 C 3.978856 1.479786 2.228429 2.310619 3.309604 21 O 3.313471 2.291242 3.289602 2.293346 3.269132 22 O 4.858750 2.444861 2.842908 3.477707 4.444940 23 O 3.133350 3.482204 4.473391 2.447687 2.825311 11 12 13 14 15 11 H 0.000000 12 H 4.839096 0.000000 13 C 2.215821 3.514374 0.000000 14 H 2.548304 4.042891 1.081498 0.000000 15 H 2.530810 4.288550 1.084633 1.738809 0.000000 16 C 3.525900 2.231655 1.556229 2.191081 2.165361 17 H 4.291299 2.486635 2.190605 2.351289 2.777793 18 H 4.053981 2.659986 2.162400 2.962245 2.272962 19 C 3.015542 4.280835 3.875751 3.954188 4.794852 20 C 4.507122 2.727971 4.224347 4.376391 5.267722 21 O 4.092037 3.723546 4.513106 4.728745 5.487285 22 O 5.636916 2.812373 5.155327 5.343573 6.174854 23 O 3.160240 5.384903 4.594780 4.667053 5.376233 16 17 18 19 20 16 C 0.000000 17 H 1.081252 0.000000 18 H 1.085236 1.743534 0.000000 19 C 4.343641 4.862722 5.219335 0.000000 20 C 3.834899 4.086247 4.708922 2.304614 0.000000 21 O 4.507042 4.985267 5.329759 1.401203 1.393556 22 O 4.471298 4.603261 5.240390 3.426133 1.191158 23 O 5.297925 5.891450 6.105354 1.190570 3.422289 21 22 23 21 O 0.000000 22 O 2.263368 0.000000 23 O 2.264352 4.472401 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748016 -0.519729 1.489012 2 6 0 1.169555 -1.321094 0.453334 3 6 0 1.325173 1.381227 0.157551 4 6 0 0.866408 0.860774 1.351722 5 1 0 0.150926 -0.924590 2.282225 6 1 0 0.398611 1.503670 2.071505 7 6 0 -0.326997 -0.682229 -1.091274 8 1 0 0.137173 -1.312396 -1.812595 9 6 0 -0.365881 0.687511 -1.102897 10 1 0 -0.022636 1.337505 -1.872996 11 1 0 1.256308 2.439981 -0.010941 12 1 0 0.920963 -2.365025 0.454149 13 6 0 2.361405 0.636512 -0.671337 14 1 0 2.182047 0.797781 -1.725596 15 1 0 3.333829 1.063062 -0.450260 16 6 0 2.390647 -0.882689 -0.335149 17 1 0 2.519778 -1.475734 -1.229983 18 1 0 3.244529 -1.078787 0.305295 19 6 0 -1.454452 1.133904 -0.209515 20 6 0 -1.432178 -1.170440 -0.236879 21 8 0 -1.981779 -0.034980 0.355292 22 8 0 -1.850001 -2.263808 -0.015910 23 8 0 -1.894683 2.207794 0.055842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2379006 0.8980050 0.6756652 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4798176486 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.001636 0.000999 0.013165 Ang= 1.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608528041 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004718411 -0.003037928 0.000825480 2 6 -0.003522033 0.002554524 -0.001155295 3 6 -0.002989683 -0.005098617 -0.001783352 4 6 0.001548694 0.004842886 0.003558079 5 1 0.000242160 0.000411151 -0.000158274 6 1 0.000929083 0.001006625 -0.000787498 7 6 -0.001827637 -0.003408757 0.000725215 8 1 0.001459034 0.000348469 -0.001849709 9 6 -0.001677762 0.004826684 0.004185111 10 1 0.001115994 -0.000159122 0.002177712 11 1 -0.000128254 -0.000209589 -0.000717555 12 1 -0.000518421 -0.000776055 0.001315561 13 6 0.000135158 -0.000146232 -0.001672090 14 1 0.000322035 0.000514551 0.000948782 15 1 -0.000718909 -0.000291006 -0.000218601 16 6 -0.000453195 -0.000112335 0.000016695 17 1 0.000239246 0.000269605 -0.001066987 18 1 0.001046253 0.000085813 0.000577952 19 6 0.001236645 -0.009006409 -0.008974599 20 6 -0.002297045 0.004566919 -0.000932077 21 8 -0.001531865 0.002918542 0.000532778 22 8 0.002149088 -0.002807004 0.001282251 23 8 0.000523005 0.002707285 0.003170423 ------------------------------------------------------------------- Cartesian Forces: Max 0.009006409 RMS 0.002544104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005859949 RMS 0.001096907 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 --- -0.13850 0.00010 0.00325 0.00851 0.01105 Eigenvalues --- 0.01663 0.01732 0.01974 0.02404 0.02571 Eigenvalues --- 0.03026 0.03157 0.03381 0.03450 0.03542 Eigenvalues --- 0.03982 0.04266 0.04720 0.04801 0.05230 Eigenvalues --- 0.05548 0.05844 0.06745 0.07517 0.07837 Eigenvalues --- 0.08844 0.09037 0.09319 0.09790 0.10026 Eigenvalues --- 0.10884 0.11570 0.12271 0.12918 0.13614 Eigenvalues --- 0.14750 0.16761 0.18181 0.21476 0.23837 Eigenvalues --- 0.26266 0.27081 0.28601 0.28780 0.29463 Eigenvalues --- 0.29562 0.29718 0.29920 0.30113 0.30216 Eigenvalues --- 0.30347 0.30409 0.30834 0.31192 0.32897 Eigenvalues --- 0.34539 0.36853 0.42290 0.46366 0.50803 Eigenvalues --- 0.60777 0.70943 0.88613 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R1 R7 1 -0.57932 -0.57340 -0.22949 0.16775 0.16421 R23 A27 R13 D33 D71 1 -0.13731 0.10578 0.10286 -0.09388 0.08721 RFO step: Lambda0=2.088271038D-05 Lambda=-3.47631367D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09133263 RMS(Int)= 0.00355248 Iteration 2 RMS(Cart)= 0.00461031 RMS(Int)= 0.00084548 Iteration 3 RMS(Cart)= 0.00000726 RMS(Int)= 0.00084546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59967 -0.00410 0.00000 -0.01722 -0.01694 2.58272 R2 2.63117 0.00212 0.00000 -0.02021 -0.01944 2.61173 R3 2.02617 -0.00031 0.00000 -0.00214 -0.00214 2.02403 R4 4.23974 -0.00004 0.00000 -0.01998 -0.01978 4.21996 R5 2.02791 0.00009 0.00000 0.00217 0.00217 2.03008 R6 2.86901 -0.00047 0.00000 0.00016 0.00024 2.86924 R7 2.60986 -0.00586 0.00000 -0.01831 -0.01785 2.59201 R8 4.19572 -0.00111 0.00000 -0.05586 -0.05634 4.13938 R9 2.03011 -0.00015 0.00000 -0.00205 -0.00205 2.02806 R10 2.87551 -0.00060 0.00000 -0.00430 -0.00458 2.87093 R11 2.02672 -0.00028 0.00000 0.00149 0.00149 2.02821 R12 2.01135 0.00052 0.00000 0.00147 0.00147 2.01282 R13 2.58957 -0.00003 0.00000 -0.00301 -0.00311 2.58646 R14 2.79639 -0.00032 0.00000 0.00172 0.00205 2.79844 R15 2.01179 0.00101 0.00000 0.00153 0.00153 2.01333 R16 2.79167 0.00227 0.00000 0.00726 0.00716 2.79883 R17 2.04373 0.00037 0.00000 0.00048 0.00048 2.04422 R18 2.04966 -0.00005 0.00000 0.00021 0.00021 2.04987 R19 2.94085 -0.00052 0.00000 0.01075 0.01040 2.95124 R20 2.04327 0.00014 0.00000 0.00054 0.00054 2.04381 R21 2.05080 0.00000 0.00000 -0.00041 -0.00041 2.05039 R22 2.64789 -0.00296 0.00000 -0.04485 -0.04520 2.60269 R23 2.24985 0.00062 0.00000 -0.00088 -0.00088 2.24897 R24 2.63344 0.00104 0.00000 0.01563 0.01540 2.64884 R25 2.25096 0.00249 0.00000 0.01117 0.01117 2.26213 A1 2.06835 0.00002 0.00000 -0.00200 -0.00288 2.06546 A2 2.10324 -0.00001 0.00000 0.00081 0.00122 2.10446 A3 2.08826 -0.00004 0.00000 0.00097 0.00133 2.08960 A4 1.71938 0.00024 0.00000 -0.00094 -0.00200 1.71738 A5 2.08877 -0.00007 0.00000 -0.00806 -0.00787 2.08090 A6 2.05922 0.00027 0.00000 0.01709 0.01711 2.07632 A7 1.69412 0.00031 0.00000 0.02110 0.02227 1.71639 A8 1.66767 -0.00041 0.00000 -0.00040 -0.00092 1.66675 A9 2.05739 -0.00026 0.00000 -0.01734 -0.01751 2.03989 A10 1.69121 0.00075 0.00000 0.03870 0.03780 1.72901 A11 2.07798 -0.00038 0.00000 -0.01015 -0.00953 2.06845 A12 2.10922 0.00044 0.00000 0.00483 0.00453 2.11376 A13 1.74169 -0.00032 0.00000 -0.03720 -0.03571 1.70598 A14 1.62734 -0.00071 0.00000 -0.00940 -0.01023 1.61712 A15 2.02701 0.00005 0.00000 0.00796 0.00771 2.03472 A16 2.07961 0.00016 0.00000 0.00123 0.00048 2.08008 A17 2.08412 0.00080 0.00000 0.01009 0.01035 2.09447 A18 2.09358 -0.00106 0.00000 -0.00960 -0.00921 2.08437 A19 1.57788 -0.00002 0.00000 -0.03092 -0.02884 1.54904 A20 1.88535 -0.00055 0.00000 -0.00049 -0.00468 1.88067 A21 1.57753 0.00111 0.00000 0.08997 0.09193 1.66946 A22 2.21233 0.00026 0.00000 0.00533 0.00517 2.21750 A23 2.11959 -0.00019 0.00000 -0.02324 -0.02367 2.09592 A24 1.88965 -0.00025 0.00000 -0.00112 -0.00183 1.88782 A25 1.86072 0.00014 0.00000 0.01445 0.01091 1.87163 A26 1.54512 -0.00049 0.00000 -0.05047 -0.04864 1.49648 A27 1.69462 0.00144 0.00000 -0.00535 -0.00396 1.69066 A28 2.22342 0.00018 0.00000 -0.00564 -0.00596 2.21746 A29 1.89422 -0.00173 0.00000 -0.00833 -0.00813 1.88609 A30 2.08351 0.00123 0.00000 0.03495 0.03406 2.11757 A31 1.92313 0.00008 0.00000 0.00318 0.00391 1.92704 A32 1.88288 -0.00011 0.00000 -0.00313 -0.00302 1.87985 A33 1.95291 -0.00002 0.00000 -0.00588 -0.00724 1.94567 A34 1.86370 -0.00007 0.00000 -0.00306 -0.00327 1.86043 A35 1.93828 0.00029 0.00000 0.00890 0.00857 1.94686 A36 1.89973 -0.00018 0.00000 -0.00030 0.00081 1.90054 A37 1.95948 -0.00049 0.00000 -0.00075 -0.00219 1.95729 A38 1.94710 -0.00010 0.00000 -0.00547 -0.00521 1.94189 A39 1.84852 0.00049 0.00000 0.00323 0.00387 1.85239 A40 1.93788 0.00049 0.00000 0.00145 0.00155 1.93943 A41 1.89512 -0.00029 0.00000 0.00466 0.00541 1.90053 A42 1.87059 -0.00010 0.00000 -0.00283 -0.00306 1.86753 A43 1.84316 0.00240 0.00000 0.01221 0.01176 1.85492 A44 2.31830 -0.00572 0.00000 -0.07567 -0.07546 2.24285 A45 2.12169 0.00333 0.00000 0.06349 0.06372 2.18540 A46 1.84531 0.00165 0.00000 -0.00406 -0.00390 1.84141 A47 2.30759 -0.00389 0.00000 -0.01567 -0.01580 2.29179 A48 2.13026 0.00223 0.00000 0.01982 0.01970 2.14996 A49 1.93906 -0.00208 0.00000 -0.00231 -0.00248 1.93657 D1 -1.13845 0.00010 0.00000 0.01556 0.01675 -1.12169 D2 -2.93974 -0.00040 0.00000 -0.00656 -0.00610 -2.94584 D3 0.62380 -0.00018 0.00000 0.01892 0.01892 0.64272 D4 1.77193 -0.00007 0.00000 0.01463 0.01532 1.78726 D5 -0.02936 -0.00056 0.00000 -0.00749 -0.00753 -0.03689 D6 -2.74900 -0.00034 0.00000 0.01799 0.01749 -2.73152 D7 0.06681 0.00000 0.00000 -0.04262 -0.04286 0.02395 D8 2.96596 -0.00061 0.00000 -0.03604 -0.03655 2.92942 D9 -2.84561 0.00015 0.00000 -0.04168 -0.04143 -2.88704 D10 0.05355 -0.00045 0.00000 -0.03510 -0.03512 0.01843 D11 3.09065 0.00021 0.00000 0.10987 0.10973 -3.08281 D12 0.83620 0.00008 0.00000 0.11737 0.11712 0.95332 D13 -1.07286 0.00003 0.00000 0.08737 0.08645 -0.98642 D14 -1.07135 0.00027 0.00000 0.10658 0.10676 -0.96459 D15 2.95739 0.00015 0.00000 0.11408 0.11415 3.07154 D16 1.04832 0.00010 0.00000 0.08408 0.08348 1.13180 D17 1.00634 -0.00002 0.00000 0.09255 0.09271 1.09905 D18 -1.24811 -0.00015 0.00000 0.10004 0.10010 -1.14801 D19 3.12601 -0.00020 0.00000 0.07005 0.06943 -3.08774 D20 -0.76484 0.00053 0.00000 0.05733 0.05731 -0.70752 D21 -2.95290 0.00034 0.00000 0.06026 0.06099 -2.89192 D22 1.30073 0.00022 0.00000 0.06456 0.06507 1.36579 D23 1.02784 0.00063 0.00000 0.05977 0.05826 1.08610 D24 -1.16023 0.00043 0.00000 0.06270 0.06194 -1.09829 D25 3.09340 0.00032 0.00000 0.06700 0.06601 -3.12377 D26 2.79104 0.00070 0.00000 0.08028 0.07965 2.87070 D27 0.60298 0.00050 0.00000 0.08321 0.08333 0.68630 D28 -1.42658 0.00039 0.00000 0.08752 0.08741 -1.33918 D29 1.12083 -0.00004 0.00000 0.00769 0.00637 1.12720 D30 -1.77699 0.00030 0.00000 -0.00171 -0.00266 -1.77965 D31 2.95798 -0.00007 0.00000 -0.01535 -0.01556 2.94242 D32 0.06016 0.00027 0.00000 -0.02475 -0.02459 0.03557 D33 -0.58900 0.00024 0.00000 -0.00618 -0.00622 -0.59522 D34 2.79637 0.00058 0.00000 -0.01558 -0.01525 2.78112 D35 -1.12647 0.00048 0.00000 0.12400 0.12439 -1.00208 D36 2.90916 0.00043 0.00000 0.14529 0.14570 3.05487 D37 0.82479 -0.00081 0.00000 0.11673 0.11691 0.94169 D38 3.04214 0.00075 0.00000 0.13311 0.13350 -3.10754 D39 0.79458 0.00070 0.00000 0.15440 0.15482 0.94940 D40 -1.28979 -0.00053 0.00000 0.12584 0.12602 -1.16377 D41 0.99611 0.00091 0.00000 0.13271 0.13258 1.12869 D42 -1.25145 0.00086 0.00000 0.15400 0.15390 -1.09755 D43 2.94736 -0.00038 0.00000 0.12544 0.12510 3.07246 D44 2.54599 0.00026 0.00000 0.08435 0.08393 2.62992 D45 -1.70871 0.00015 0.00000 0.08064 0.08040 -1.62831 D46 0.38045 -0.00016 0.00000 0.07470 0.07517 0.45562 D47 0.80035 -0.00026 0.00000 0.04384 0.04496 0.84531 D48 2.82883 -0.00037 0.00000 0.04013 0.04144 2.87027 D49 -1.36519 -0.00067 0.00000 0.03419 0.03620 -1.32899 D50 -0.98972 0.00046 0.00000 0.08926 0.08929 -0.90043 D51 1.03876 0.00035 0.00000 0.08555 0.08577 1.12453 D52 3.12792 0.00005 0.00000 0.07961 0.08053 -3.07473 D53 0.16837 -0.00062 0.00000 -0.13606 -0.13630 0.03207 D54 1.93472 -0.00107 0.00000 -0.19406 -0.19460 1.74012 D55 -1.64061 -0.00163 0.00000 -0.13284 -0.13317 -1.77377 D56 -1.65750 -0.00026 0.00000 -0.09653 -0.09600 -1.75350 D57 0.10885 -0.00071 0.00000 -0.15453 -0.15430 -0.04545 D58 2.81671 -0.00127 0.00000 -0.09331 -0.09287 2.72384 D59 1.85428 0.00032 0.00000 -0.03635 -0.03585 1.81844 D60 -2.66255 -0.00013 0.00000 -0.09436 -0.09415 -2.75670 D61 0.04531 -0.00069 0.00000 -0.03314 -0.03271 0.01259 D62 1.78086 0.00011 0.00000 0.04031 0.03863 1.81949 D63 -1.35354 0.00013 0.00000 0.02604 0.02461 -1.32893 D64 -2.91911 0.00076 0.00000 0.05876 0.05830 -2.86081 D65 0.22967 0.00077 0.00000 0.04449 0.04428 0.27395 D66 -0.12417 0.00033 0.00000 0.00932 0.00997 -0.11420 D67 3.02461 0.00035 0.00000 -0.00495 -0.00404 3.02056 D68 -1.87384 0.00052 0.00000 0.03503 0.03781 -1.83603 D69 1.27710 -0.00042 0.00000 0.03176 0.03395 1.31104 D70 0.04980 0.00081 0.00000 0.04643 0.04598 0.09578 D71 -3.08246 -0.00013 0.00000 0.04316 0.04212 -3.04034 D72 2.79817 0.00008 0.00000 0.09131 0.09243 2.89060 D73 -0.33408 -0.00086 0.00000 0.08804 0.08857 -0.24552 D74 0.25632 -0.00013 0.00000 -0.09643 -0.09601 0.16031 D75 2.44942 -0.00026 0.00000 -0.10312 -0.10336 2.34606 D76 -1.78151 -0.00027 0.00000 -0.10289 -0.10288 -1.88439 D77 -1.90072 -0.00043 0.00000 -0.10286 -0.10212 -2.00284 D78 0.29238 -0.00056 0.00000 -0.10955 -0.10947 0.18291 D79 2.34464 -0.00057 0.00000 -0.10932 -0.10899 2.23564 D80 2.33556 -0.00040 0.00000 -0.10414 -0.10364 2.23192 D81 -1.75452 -0.00052 0.00000 -0.11082 -0.11100 -1.86552 D82 0.29773 -0.00053 0.00000 -0.11059 -0.11052 0.18722 D83 -0.13294 -0.00040 0.00000 -0.04130 -0.04040 -0.17334 D84 3.00061 0.00035 0.00000 -0.03936 -0.03761 2.96300 D85 0.15960 0.00003 0.00000 0.02136 0.02044 0.18004 D86 -2.98827 -0.00002 0.00000 0.03367 0.03285 -2.95542 Item Value Threshold Converged? Maximum Force 0.005860 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.379318 0.001800 NO RMS Displacement 0.091450 0.001200 NO Predicted change in Energy=-2.878862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.772252 1.988492 -0.230003 2 6 0 -4.464640 1.769501 0.101834 3 6 0 -5.433229 4.283383 0.278467 4 6 0 -6.269493 3.273713 -0.124777 5 1 0 -6.332312 1.243974 -0.758413 6 1 0 -7.221047 3.518101 -0.556923 7 6 0 -3.511564 3.009963 -1.491801 8 1 0 -2.559044 2.687999 -1.140285 9 6 0 -4.037819 4.270794 -1.409966 10 1 0 -3.595013 5.122472 -0.947735 11 1 0 -5.770069 5.297601 0.180168 12 1 0 -4.012145 0.826489 -0.143188 13 6 0 -4.325690 4.029634 1.286947 14 1 0 -3.498285 4.705344 1.116633 15 1 0 -4.716933 4.260989 2.271869 16 6 0 -3.862368 2.538384 1.264348 17 1 0 -2.783290 2.465483 1.265769 18 1 0 -4.214705 2.047337 2.165457 19 6 0 -5.052356 4.415312 -2.479273 20 6 0 -4.158851 2.312289 -2.626370 21 8 0 -5.167843 3.177357 -3.071758 22 8 0 -3.937636 1.249231 -3.130300 23 8 0 -5.661174 5.387442 -2.796527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366719 0.000000 3 C 2.374869 2.699809 0.000000 4 C 1.382069 2.360403 1.371633 0.000000 5 H 1.071071 2.122358 3.334888 2.127271 0.000000 6 H 2.132039 3.330067 2.116560 1.073280 2.449920 7 C 2.783208 2.233108 2.906586 3.089415 3.407813 8 H 3.412129 2.453119 3.580369 3.891240 4.058150 9 C 3.099915 2.953673 2.190465 2.761566 3.853681 10 H 3.882955 3.619429 2.363616 3.353806 4.750937 11 H 3.334434 3.762682 1.073202 2.106784 4.198684 12 H 2.110868 1.074271 3.761302 3.329394 2.436384 13 C 2.925737 2.555778 1.519231 2.518482 3.996239 14 H 3.790203 3.253127 2.150484 3.357121 4.850628 15 H 3.540805 3.313641 2.118309 3.021435 4.571044 16 C 2.486588 1.518338 2.546486 2.874827 3.444950 17 H 3.376203 2.160110 3.361801 3.839332 4.264382 18 H 2.857908 2.097188 3.169454 3.312299 3.698468 19 C 3.386285 3.742705 2.787042 2.885883 3.828451 20 C 2.906972 2.798433 3.734613 3.411322 3.058512 21 O 3.139153 3.542350 3.538040 3.147636 3.231954 22 O 3.510562 3.315887 4.802351 4.309206 3.370512 23 O 4.260546 4.787660 3.275133 3.460657 4.666119 6 7 8 9 10 6 H 0.000000 7 C 3.859076 0.000000 8 H 4.771127 1.065138 0.000000 9 C 3.380410 1.368698 2.182829 0.000000 10 H 3.984327 2.183041 2.652728 1.065407 0.000000 11 H 2.411485 3.623480 4.343305 2.565843 2.456359 12 H 4.208682 2.614745 2.563381 3.669961 4.390531 13 C 3.470535 3.069848 3.288233 2.722934 2.592680 14 H 4.250799 3.111016 3.169468 2.619854 2.108309 15 H 3.850264 4.145261 4.332848 3.743955 3.516633 16 C 3.944312 2.818121 2.739214 3.191236 3.412082 17 H 4.911609 2.903624 2.426704 3.463026 3.552195 18 H 4.314232 3.846633 3.752277 4.214107 4.419552 19 C 3.033751 2.307411 3.315585 1.481076 2.229245 20 C 3.887627 1.480870 2.215624 2.308685 3.321575 21 O 3.264376 2.295113 3.282665 2.287817 3.281576 22 O 4.748772 2.442621 2.816156 3.478423 4.459034 23 O 3.308091 3.460569 4.433209 2.409302 2.785186 11 12 13 14 15 11 H 0.000000 12 H 4.815153 0.000000 13 C 2.217866 3.521893 0.000000 14 H 2.527595 4.110561 1.081754 0.000000 15 H 2.561029 4.257349 1.084743 1.736987 0.000000 16 C 3.525344 2.221300 1.561732 2.202293 2.170887 17 H 4.256791 2.486272 2.196819 2.355937 2.824014 18 H 4.113970 2.619416 2.171082 2.945894 2.272403 19 C 2.892434 4.406697 3.855023 3.928078 4.765467 20 C 4.402814 2.897467 4.276817 4.491451 5.301098 21 O 3.928502 3.929216 4.520388 4.760755 5.471007 22 O 5.541328 3.017797 5.233861 5.493104 6.233893 23 O 2.980041 5.528272 4.505766 4.522850 5.277227 16 17 18 19 20 16 C 0.000000 17 H 1.081539 0.000000 18 H 1.085019 1.741618 0.000000 19 C 4.353577 4.793312 5.280387 0.000000 20 C 3.908543 4.130906 4.799471 2.289693 0.000000 21 O 4.573223 5.000700 5.441860 1.377283 1.401706 22 O 4.580449 4.705020 5.362722 3.419138 1.197069 23 O 5.276698 5.772548 6.153849 1.190104 3.426733 21 22 23 21 O 0.000000 22 O 2.287905 0.000000 23 O 2.281140 4.495195 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863572 -0.684276 1.448262 2 6 0 1.270718 -1.348390 0.325273 3 6 0 1.253726 1.351115 0.288535 4 6 0 0.869664 0.697681 1.431731 5 1 0 0.352720 -1.203754 2.233351 6 1 0 0.378324 1.245945 2.212706 7 6 0 -0.344096 -0.668471 -1.059233 8 1 0 0.071401 -1.294719 -1.814014 9 6 0 -0.361321 0.699987 -1.040297 10 1 0 0.071619 1.357422 -1.758234 11 1 0 1.080417 2.407993 0.219726 12 1 0 1.103174 -2.406996 0.252191 13 6 0 2.327869 0.777808 -0.620090 14 1 0 2.158992 1.084042 -1.643756 15 1 0 3.277509 1.208132 -0.320636 16 6 0 2.414487 -0.776349 -0.493207 17 1 0 2.472575 -1.244201 -1.466586 18 1 0 3.324416 -1.035292 0.038059 19 6 0 -1.485250 1.133274 -0.178536 20 6 0 -1.466326 -1.155871 -0.224955 21 8 0 -2.009722 -0.012626 0.377117 22 8 0 -1.896298 -2.258431 -0.044789 23 8 0 -1.887656 2.236353 0.015459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2381398 0.8853828 0.6670683 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9254627579 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999622 -0.026379 -0.006092 -0.004868 Ang= -3.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608076298 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002435617 -0.005998149 -0.003323771 2 6 0.007441233 -0.003735500 -0.000545550 3 6 0.002152520 0.004543032 -0.001470342 4 6 -0.007528200 0.007379681 0.001745400 5 1 0.000232023 -0.000610246 -0.001298943 6 1 0.000761796 -0.000530422 -0.000503504 7 6 0.003650415 -0.006254134 0.002514337 8 1 0.000621754 0.000388035 -0.000350056 9 6 -0.002788502 -0.000827249 0.006465254 10 1 0.001675610 0.000323806 -0.006004108 11 1 -0.000213111 0.001035022 0.001221739 12 1 -0.000000187 -0.000043091 0.000785530 13 6 -0.001417971 -0.002295048 0.001341004 14 1 0.000279835 -0.000735106 0.001142301 15 1 -0.000564495 -0.000635309 -0.000077024 16 6 0.000646346 0.002228587 -0.001296411 17 1 0.000113333 0.000212225 -0.000942771 18 1 0.000398739 0.000481730 0.000308105 19 6 0.010749758 0.008890038 0.012338537 20 6 0.004251561 -0.006125708 -0.000682457 21 8 -0.003563351 -0.007980767 -0.008668712 22 8 -0.005990549 0.011389817 0.004446729 23 8 -0.008472938 -0.001101244 -0.007145286 ------------------------------------------------------------------- Cartesian Forces: Max 0.012338537 RMS 0.004346245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013093712 RMS 0.002232878 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.13836 -0.00378 0.00383 0.00913 0.01192 Eigenvalues --- 0.01720 0.01739 0.01993 0.02469 0.02833 Eigenvalues --- 0.03057 0.03155 0.03447 0.03458 0.03562 Eigenvalues --- 0.03990 0.04283 0.04757 0.04831 0.05255 Eigenvalues --- 0.05586 0.05843 0.06764 0.07511 0.07829 Eigenvalues --- 0.08854 0.09086 0.09317 0.09793 0.10041 Eigenvalues --- 0.10886 0.11613 0.12252 0.13212 0.13747 Eigenvalues --- 0.14851 0.16930 0.18489 0.21604 0.23836 Eigenvalues --- 0.26119 0.27144 0.28558 0.28775 0.29462 Eigenvalues --- 0.29571 0.29720 0.29929 0.30111 0.30223 Eigenvalues --- 0.30334 0.30399 0.30841 0.31222 0.32869 Eigenvalues --- 0.34733 0.36960 0.42391 0.46053 0.50825 Eigenvalues --- 0.60715 0.70950 0.88857 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R7 R1 1 0.58058 0.57441 0.22861 -0.16678 -0.16568 R23 R13 A27 D33 D34 1 0.13717 -0.10396 -0.09971 0.09322 0.08675 RFO step: Lambda0=2.582784845D-05 Lambda=-7.75775730D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.08066809 RMS(Int)= 0.00339988 Iteration 2 RMS(Cart)= 0.00457812 RMS(Int)= 0.00081120 Iteration 3 RMS(Cart)= 0.00000862 RMS(Int)= 0.00081117 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58272 0.00595 0.00000 0.02287 0.02257 2.60529 R2 2.61173 0.00857 0.00000 0.04628 0.04539 2.65712 R3 2.02403 0.00094 0.00000 0.00273 0.00273 2.02676 R4 4.21996 -0.00298 0.00000 -0.13610 -0.13655 4.08341 R5 2.03008 -0.00014 0.00000 -0.00120 -0.00120 2.02888 R6 2.86924 0.00067 0.00000 -0.00278 -0.00233 2.86691 R7 2.59201 0.00316 0.00000 -0.00258 -0.00313 2.58888 R8 4.13938 0.00093 0.00000 0.14288 0.14303 4.28241 R9 2.02806 0.00093 0.00000 0.00426 0.00426 2.03232 R10 2.87093 0.00173 0.00000 -0.00537 -0.00479 2.86615 R11 2.02821 -0.00059 0.00000 -0.00397 -0.00397 2.02423 R12 2.01282 0.00032 0.00000 0.00266 0.00266 2.01548 R13 2.58646 0.00414 0.00000 0.01449 0.01386 2.60032 R14 2.79844 -0.00112 0.00000 0.01546 0.01514 2.81358 R15 2.01333 -0.00165 0.00000 -0.00678 -0.00678 2.00655 R16 2.79883 0.00168 0.00000 -0.00956 -0.00932 2.78951 R17 2.04422 -0.00042 0.00000 -0.00063 -0.00063 2.04358 R18 2.04987 0.00000 0.00000 -0.00026 -0.00026 2.04961 R19 2.95124 0.00082 0.00000 0.00374 0.00512 2.95636 R20 2.04381 0.00010 0.00000 0.00179 0.00179 2.04560 R21 2.05039 -0.00009 0.00000 -0.00021 -0.00021 2.05017 R22 2.60269 0.00738 0.00000 0.05709 0.05740 2.66008 R23 2.24897 0.00534 0.00000 0.01473 0.01473 2.26370 R24 2.64884 -0.00094 0.00000 -0.01284 -0.01293 2.63591 R25 2.26213 -0.01309 0.00000 -0.01739 -0.01739 2.24474 A1 2.06546 -0.00068 0.00000 0.00228 0.00218 2.06764 A2 2.10446 -0.00019 0.00000 -0.00861 -0.00852 2.09593 A3 2.08960 0.00086 0.00000 0.00703 0.00703 2.09663 A4 1.71738 -0.00053 0.00000 0.00756 0.00828 1.72566 A5 2.08090 -0.00002 0.00000 -0.00115 -0.00165 2.07925 A6 2.07632 -0.00065 0.00000 0.01116 0.01041 2.08674 A7 1.71639 0.00034 0.00000 -0.00167 -0.00118 1.71521 A8 1.66675 -0.00026 0.00000 -0.00367 -0.00506 1.66169 A9 2.03989 0.00087 0.00000 -0.01108 -0.00979 2.03010 A10 1.72901 -0.00055 0.00000 0.00086 0.00165 1.73065 A11 2.06845 -0.00046 0.00000 0.01088 0.01041 2.07886 A12 2.11376 -0.00065 0.00000 -0.01089 -0.01147 2.10229 A13 1.70598 0.00115 0.00000 0.00295 0.00327 1.70925 A14 1.61712 -0.00025 0.00000 -0.00818 -0.00972 1.60740 A15 2.03472 0.00101 0.00000 0.00150 0.00268 2.03740 A16 2.08008 -0.00082 0.00000 -0.00951 -0.00987 2.07021 A17 2.09447 -0.00009 0.00000 -0.01193 -0.01175 2.08272 A18 2.08437 0.00079 0.00000 0.02156 0.02170 2.10608 A19 1.54904 0.00034 0.00000 0.01170 0.01247 1.56151 A20 1.88067 0.00140 0.00000 0.04190 0.03986 1.92053 A21 1.66946 -0.00181 0.00000 -0.02501 -0.02397 1.64549 A22 2.21750 -0.00041 0.00000 -0.00327 -0.00490 2.21260 A23 2.09592 0.00126 0.00000 0.00371 0.00357 2.09949 A24 1.88782 -0.00082 0.00000 -0.01385 -0.01251 1.87531 A25 1.87163 0.00012 0.00000 -0.03334 -0.03455 1.83709 A26 1.49648 0.00198 0.00000 0.07077 0.07111 1.56759 A27 1.69066 -0.00104 0.00000 -0.08178 -0.08124 1.60942 A28 2.21746 -0.00083 0.00000 0.00430 0.00348 2.22094 A29 1.88609 0.00024 0.00000 0.01915 0.01804 1.90413 A30 2.11757 0.00010 0.00000 -0.01239 -0.01090 2.10667 A31 1.92704 0.00015 0.00000 0.00289 0.00344 1.93048 A32 1.87985 -0.00049 0.00000 -0.00968 -0.00867 1.87119 A33 1.94567 0.00168 0.00000 0.01716 0.01466 1.96033 A34 1.86043 0.00031 0.00000 -0.00082 -0.00123 1.85920 A35 1.94686 -0.00175 0.00000 -0.01039 -0.00954 1.93731 A36 1.90054 0.00007 0.00000 -0.00009 0.00051 1.90105 A37 1.95729 0.00132 0.00000 0.00741 0.00464 1.96193 A38 1.94189 -0.00055 0.00000 -0.01561 -0.01441 1.92748 A39 1.85239 -0.00014 0.00000 0.01254 0.01294 1.86533 A40 1.93943 -0.00030 0.00000 -0.00542 -0.00485 1.93458 A41 1.90053 -0.00072 0.00000 0.00344 0.00429 1.90481 A42 1.86753 0.00035 0.00000 -0.00146 -0.00180 1.86573 A43 1.85492 -0.00089 0.00000 -0.00948 -0.00947 1.84545 A44 2.24285 0.01126 0.00000 0.09915 0.09914 2.34198 A45 2.18540 -0.01037 0.00000 -0.08969 -0.08969 2.09572 A46 1.84141 0.00313 0.00000 0.01746 0.01646 1.85787 A47 2.29179 0.00218 0.00000 0.01782 0.01812 2.30991 A48 2.14996 -0.00531 0.00000 -0.03510 -0.03479 2.11517 A49 1.93657 -0.00169 0.00000 -0.00389 -0.00430 1.93227 D1 -1.12169 -0.00025 0.00000 -0.01905 -0.01816 -1.13985 D2 -2.94584 -0.00032 0.00000 -0.02139 -0.02137 -2.96721 D3 0.64272 -0.00104 0.00000 -0.01598 -0.01637 0.62635 D4 1.78726 -0.00019 0.00000 -0.01465 -0.01383 1.77343 D5 -0.03689 -0.00026 0.00000 -0.01699 -0.01704 -0.05393 D6 -2.73152 -0.00098 0.00000 -0.01158 -0.01204 -2.74356 D7 0.02395 0.00037 0.00000 -0.02256 -0.02233 0.00161 D8 2.92942 -0.00010 0.00000 -0.01904 -0.01899 2.91043 D9 -2.88704 0.00045 0.00000 -0.02478 -0.02453 -2.91157 D10 0.01843 -0.00002 0.00000 -0.02126 -0.02119 -0.00276 D11 -3.08281 0.00023 0.00000 0.08194 0.08260 -3.00022 D12 0.95332 0.00022 0.00000 0.07125 0.07233 1.02565 D13 -0.98642 0.00148 0.00000 0.08605 0.08654 -0.89987 D14 -0.96459 0.00017 0.00000 0.08228 0.08274 -0.88185 D15 3.07154 0.00015 0.00000 0.07159 0.07248 -3.13917 D16 1.13180 0.00141 0.00000 0.08639 0.08669 1.21849 D17 1.09905 0.00107 0.00000 0.06977 0.07139 1.17043 D18 -1.14801 0.00106 0.00000 0.05909 0.06112 -1.08689 D19 -3.08774 0.00231 0.00000 0.07389 0.07533 -3.01241 D20 -0.70752 0.00076 0.00000 0.09515 0.09486 -0.61266 D21 -2.89192 0.00057 0.00000 0.10871 0.10875 -2.78316 D22 1.36579 0.00052 0.00000 0.11124 0.11096 1.47675 D23 1.08610 -0.00017 0.00000 0.10428 0.10387 1.18997 D24 -1.09829 -0.00035 0.00000 0.11785 0.11776 -0.98053 D25 -3.12377 -0.00040 0.00000 0.12037 0.11997 -3.00380 D26 2.87070 0.00026 0.00000 0.09809 0.09785 2.96855 D27 0.68630 0.00008 0.00000 0.11166 0.11174 0.79805 D28 -1.33918 0.00003 0.00000 0.11418 0.11395 -1.22522 D29 1.12720 -0.00074 0.00000 -0.02812 -0.02901 1.09820 D30 -1.77965 -0.00016 0.00000 -0.02707 -0.02775 -1.80740 D31 2.94242 0.00015 0.00000 -0.02088 -0.02097 2.92145 D32 0.03557 0.00073 0.00000 -0.01982 -0.01971 0.01585 D33 -0.59522 0.00007 0.00000 -0.01613 -0.01562 -0.61083 D34 2.78112 0.00065 0.00000 -0.01507 -0.01436 2.76676 D35 -1.00208 -0.00133 0.00000 0.07109 0.06871 -0.93337 D36 3.05487 -0.00113 0.00000 0.04773 0.04704 3.10190 D37 0.94169 -0.00143 0.00000 0.05226 0.05324 0.99493 D38 -3.10754 -0.00102 0.00000 0.05874 0.05653 -3.05102 D39 0.94940 -0.00082 0.00000 0.03537 0.03486 0.98426 D40 -1.16377 -0.00112 0.00000 0.03990 0.04106 -1.12271 D41 1.12869 -0.00214 0.00000 0.05830 0.05513 1.18382 D42 -1.09755 -0.00194 0.00000 0.03493 0.03346 -1.06409 D43 3.07246 -0.00224 0.00000 0.03946 0.03966 3.11212 D44 2.62992 0.00006 0.00000 0.09984 0.09950 2.72942 D45 -1.62831 0.00024 0.00000 0.09490 0.09493 -1.53338 D46 0.45562 0.00100 0.00000 0.09876 0.09864 0.55426 D47 0.84531 0.00098 0.00000 0.10591 0.10552 0.95083 D48 2.87027 0.00116 0.00000 0.10096 0.10095 2.97122 D49 -1.32899 0.00192 0.00000 0.10482 0.10466 -1.22433 D50 -0.90043 -0.00032 0.00000 0.10661 0.10651 -0.79392 D51 1.12453 -0.00015 0.00000 0.10166 0.10194 1.22647 D52 -3.07473 0.00061 0.00000 0.10552 0.10565 -2.96908 D53 0.03207 0.00027 0.00000 -0.08263 -0.08236 -0.05029 D54 1.74012 0.00263 0.00000 -0.01420 -0.01494 1.72518 D55 -1.77377 0.00129 0.00000 0.01537 0.01545 -1.75832 D56 -1.75350 -0.00117 0.00000 -0.13207 -0.13085 -1.88435 D57 -0.04545 0.00119 0.00000 -0.06364 -0.06343 -0.10888 D58 2.72384 -0.00015 0.00000 -0.03407 -0.03304 2.69080 D59 1.81844 -0.00154 0.00000 -0.09931 -0.09872 1.71971 D60 -2.75670 0.00082 0.00000 -0.03088 -0.03130 -2.78800 D61 0.01259 -0.00052 0.00000 -0.00132 -0.00091 0.01168 D62 1.81949 0.00066 0.00000 0.05849 0.05758 1.87707 D63 -1.32893 0.00122 0.00000 0.08869 0.08793 -1.24100 D64 -2.86081 0.00015 0.00000 0.05793 0.05842 -2.80239 D65 0.27395 0.00070 0.00000 0.08813 0.08877 0.36272 D66 -0.11420 0.00005 0.00000 0.02626 0.02667 -0.08752 D67 3.02056 0.00060 0.00000 0.05646 0.05702 3.07759 D68 -1.83603 0.00056 0.00000 0.03521 0.03625 -1.79978 D69 1.31104 -0.00015 0.00000 0.03934 0.04031 1.35135 D70 0.09578 0.00034 0.00000 -0.02825 -0.02837 0.06741 D71 -3.04034 -0.00036 0.00000 -0.02412 -0.02431 -3.06465 D72 2.89060 -0.00115 0.00000 0.00301 0.00280 2.89339 D73 -0.24552 -0.00185 0.00000 0.00714 0.00685 -0.23866 D74 0.16031 -0.00045 0.00000 -0.12052 -0.12113 0.03918 D75 2.34606 -0.00041 0.00000 -0.13968 -0.14030 2.20575 D76 -1.88439 -0.00060 0.00000 -0.14254 -0.14273 -2.02713 D77 -2.00284 -0.00060 0.00000 -0.12932 -0.12937 -2.13220 D78 0.18291 -0.00056 0.00000 -0.14848 -0.14854 0.03437 D79 2.23564 -0.00075 0.00000 -0.15134 -0.15097 2.08467 D80 2.23192 0.00000 0.00000 -0.12213 -0.12259 2.10933 D81 -1.86552 0.00005 0.00000 -0.14129 -0.14177 -2.00729 D82 0.18722 -0.00015 0.00000 -0.14415 -0.14420 0.04302 D83 -0.17334 -0.00003 0.00000 0.04736 0.04742 -0.12592 D84 2.96300 0.00073 0.00000 0.04416 0.04476 3.00777 D85 0.18004 0.00005 0.00000 -0.04608 -0.04647 0.13357 D86 -2.95542 -0.00048 0.00000 -0.07343 -0.07292 -3.02834 Item Value Threshold Converged? Maximum Force 0.013094 0.000450 NO RMS Force 0.002233 0.000300 NO Maximum Displacement 0.450023 0.001800 NO RMS Displacement 0.080347 0.001200 NO Predicted change in Energy=-6.133060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.746696 1.977823 -0.257112 2 6 0 -4.425166 1.785161 0.085155 3 6 0 -5.468490 4.289652 0.269227 4 6 0 -6.282182 3.274281 -0.159443 5 1 0 -6.283310 1.211879 -0.782153 6 1 0 -7.227425 3.487359 -0.616100 7 6 0 -3.501980 2.961958 -1.474379 8 1 0 -2.547051 2.596098 -1.171440 9 6 0 -3.944596 4.263160 -1.407820 10 1 0 -3.446866 5.089448 -0.964001 11 1 0 -5.797237 5.307238 0.154991 12 1 0 -3.959903 0.843215 -0.136126 13 6 0 -4.402720 4.030468 1.316763 14 1 0 -3.613463 4.766449 1.246979 15 1 0 -4.866898 4.167010 2.287467 16 6 0 -3.825164 2.579119 1.230249 17 1 0 -2.745665 2.598179 1.152166 18 1 0 -4.065899 2.045480 2.143647 19 6 0 -4.985169 4.472436 -2.433690 20 6 0 -4.248059 2.292400 -2.575211 21 8 0 -5.188222 3.215271 -3.033521 22 8 0 -4.175778 1.203384 -3.044082 23 8 0 -5.609815 5.423817 -2.807395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378662 0.000000 3 C 2.387255 2.719354 0.000000 4 C 1.406089 2.392868 1.369975 0.000000 5 H 1.072517 2.129220 3.352912 2.154360 0.000000 6 H 2.144791 3.352894 2.126342 1.071178 2.469156 7 C 2.736605 2.160849 2.944502 3.091298 3.358236 8 H 3.384669 2.400826 3.671301 3.928775 4.003404 9 C 3.129610 2.932645 2.266151 2.828540 3.895043 10 H 3.933335 3.602238 2.499498 3.461382 4.807705 11 H 3.355203 3.780540 1.075456 2.113517 4.229239 12 H 2.120047 1.073637 3.783923 3.362083 2.439567 13 C 2.914911 2.561009 1.516699 2.506668 3.985789 14 H 3.819608 3.301027 2.150456 3.365509 4.886760 15 H 3.470081 3.273914 2.109561 2.964349 4.490165 16 C 2.503215 1.517106 2.559298 2.907135 3.458553 17 H 3.372995 2.149473 3.324822 3.832021 4.263608 18 H 2.931434 2.105761 3.242996 3.424337 3.764586 19 C 3.397132 3.725538 2.751867 2.879239 3.878656 20 C 2.778211 2.714076 3.683653 3.307217 2.919732 21 O 3.090569 3.514770 3.484392 3.075802 3.206471 22 O 3.291617 3.192614 4.708946 4.128765 3.091616 23 O 4.289237 4.796880 3.282058 3.476238 4.721824 6 7 8 9 10 6 H 0.000000 7 C 3.858967 0.000000 8 H 4.796733 1.066543 0.000000 9 C 3.464918 1.376033 2.188174 0.000000 10 H 4.120722 2.188547 2.658852 1.061821 0.000000 11 H 2.439668 3.663794 4.435471 2.639082 2.612243 12 H 4.230670 2.547486 2.478028 3.648762 4.356499 13 C 3.465529 3.121461 3.419368 2.772613 2.690164 14 H 4.262377 3.267171 3.420001 2.722299 2.240651 15 H 3.803251 4.179310 4.451234 3.809860 3.665982 16 C 3.976089 2.750640 2.720656 3.132039 3.355532 17 H 4.899345 2.757370 2.332080 3.280721 3.343093 18 H 4.437395 3.774659 3.687802 4.188764 4.393907 19 C 3.049873 2.324150 3.325408 1.476143 2.215190 20 C 3.760674 1.488883 2.226260 2.310581 3.325866 21 O 3.174320 2.310520 3.290365 2.299474 3.290559 22 O 4.519313 2.451644 2.845909 3.477503 4.467611 23 O 3.341901 3.504376 4.478043 2.465540 2.861512 11 12 13 14 15 11 H 0.000000 12 H 4.836118 0.000000 13 C 2.219129 3.530659 0.000000 14 H 2.500751 4.174298 1.081418 0.000000 15 H 2.590966 4.212369 1.084606 1.735811 0.000000 16 C 3.533820 2.213255 1.564439 2.197615 2.173550 17 H 4.200649 2.492783 2.196446 2.337404 2.872241 18 H 4.194204 2.579543 2.176548 2.900411 2.272261 19 C 2.838594 4.416018 3.821058 3.938953 4.732504 20 C 4.352379 2.851720 4.265239 4.597039 5.248120 21 O 3.861843 3.940852 4.495168 4.817541 5.414977 22 O 5.450212 2.938117 5.202008 5.605786 6.138904 23 O 2.970597 5.553360 4.517431 4.566783 5.299916 16 17 18 19 20 16 C 0.000000 17 H 1.082487 0.000000 18 H 1.084906 1.741128 0.000000 19 C 4.284240 4.624563 5.261862 0.000000 20 C 3.839606 4.030389 4.728824 2.305627 0.000000 21 O 4.521322 4.885373 5.425043 1.407655 1.394863 22 O 4.503941 4.647492 5.256780 3.422630 1.187864 23 O 5.251653 5.644973 6.189480 1.197900 3.422581 21 22 23 21 O 0.000000 22 O 2.252297 0.000000 23 O 2.259768 4.463692 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821744 -0.768272 1.393960 2 6 0 1.275301 -1.340319 0.224449 3 6 0 1.192718 1.371880 0.403449 4 6 0 0.781709 0.634463 1.482392 5 1 0 0.316928 -1.368423 2.125582 6 1 0 0.241000 1.094440 2.284564 7 6 0 -0.294638 -0.674821 -1.102831 8 1 0 0.105386 -1.296526 -1.871582 9 6 0 -0.359024 0.699703 -1.105099 10 1 0 0.057600 1.361460 -1.823406 11 1 0 0.978314 2.425428 0.377519 12 1 0 1.160609 -2.398163 0.081243 13 6 0 2.333451 0.886046 -0.470089 14 1 0 2.267911 1.320536 -1.458213 15 1 0 3.253779 1.255615 -0.031015 16 6 0 2.399327 -0.675095 -0.547337 17 1 0 2.400942 -1.010070 -1.576690 18 1 0 3.329583 -1.014212 -0.103891 19 6 0 -1.472589 1.132488 -0.238111 20 6 0 -1.394891 -1.171820 -0.231504 21 8 0 -1.990041 -0.044569 0.334840 22 8 0 -1.774136 -2.266053 0.032785 23 8 0 -1.962162 2.193670 0.024901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2346479 0.9020074 0.6782614 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4613842543 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 -0.014771 0.006845 -0.012673 Ang= -2.36 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608624291 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002275252 0.008945068 0.004941827 2 6 -0.002575224 0.002580094 -0.001134582 3 6 0.002498440 0.003661534 -0.001529047 4 6 0.003820146 -0.012788290 -0.001274520 5 1 0.000150115 0.001448961 -0.000901869 6 1 0.000290861 0.000840489 -0.001231339 7 6 -0.002628417 -0.001258857 -0.005601385 8 1 0.000029437 0.001120155 -0.000475730 9 6 -0.008038744 -0.000699497 0.005259122 10 1 0.002166067 0.001412556 -0.000185083 11 1 -0.000095322 -0.000985336 0.001259042 12 1 -0.000634318 -0.000731182 -0.000225124 13 6 0.001404772 -0.001881960 0.000836187 14 1 -0.000119516 -0.000199046 0.000264983 15 1 -0.000712493 -0.000673424 0.000152586 16 6 0.000469845 0.002229965 0.000527261 17 1 -0.000295438 0.000081412 0.000355640 18 1 -0.000180335 0.000752585 0.000145104 19 6 -0.008416100 -0.003170867 -0.016012165 20 6 -0.005687582 0.009310167 -0.004556685 21 8 0.005712215 0.002949744 0.008673706 22 8 0.005571419 -0.008865216 0.000173254 23 8 0.009545425 -0.004079054 0.010538816 ------------------------------------------------------------------- Cartesian Forces: Max 0.016012165 RMS 0.004522597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011504846 RMS 0.002230360 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 16 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.12761 -0.00227 0.00442 0.00810 0.01166 Eigenvalues --- 0.01624 0.01774 0.01997 0.02474 0.02592 Eigenvalues --- 0.02961 0.03145 0.03425 0.03478 0.03601 Eigenvalues --- 0.04016 0.04258 0.04769 0.04915 0.05276 Eigenvalues --- 0.05675 0.05827 0.06796 0.07457 0.07632 Eigenvalues --- 0.08841 0.09053 0.09322 0.09796 0.10133 Eigenvalues --- 0.10889 0.11603 0.12232 0.13356 0.13922 Eigenvalues --- 0.15005 0.17145 0.19214 0.21735 0.23841 Eigenvalues --- 0.26410 0.27368 0.28731 0.28834 0.29514 Eigenvalues --- 0.29581 0.29730 0.29956 0.30115 0.30224 Eigenvalues --- 0.30371 0.30417 0.30871 0.31270 0.32955 Eigenvalues --- 0.35011 0.37026 0.42451 0.46502 0.50857 Eigenvalues --- 0.60948 0.72130 0.88848 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.60406 0.55700 0.21953 -0.16587 -0.16384 R23 R13 D72 D33 A27 1 0.12502 -0.10726 0.10331 0.08899 -0.08799 RFO step: Lambda0=1.072761066D-04 Lambda=-4.93813776D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07047172 RMS(Int)= 0.00296505 Iteration 2 RMS(Cart)= 0.00359854 RMS(Int)= 0.00079723 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00079722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60529 -0.00185 0.00000 -0.00610 -0.00595 2.59934 R2 2.65712 -0.01081 0.00000 -0.06252 -0.06232 2.59481 R3 2.02676 -0.00067 0.00000 0.00052 0.00052 2.02729 R4 4.08341 0.00112 0.00000 0.06226 0.06233 4.14575 R5 2.02888 0.00041 0.00000 0.00228 0.00228 2.03116 R6 2.86691 0.00134 0.00000 0.00012 -0.00045 2.86646 R7 2.58888 0.00121 0.00000 0.00907 0.00910 2.59798 R8 4.28241 -0.00180 0.00000 0.06083 0.06072 4.34312 R9 2.03232 -0.00104 0.00000 -0.00719 -0.00719 2.02512 R10 2.86615 0.00006 0.00000 -0.00277 -0.00238 2.86377 R11 2.02423 0.00044 0.00000 0.00271 0.00271 2.02694 R12 2.01548 -0.00049 0.00000 -0.00335 -0.00335 2.01212 R13 2.60032 -0.00261 0.00000 -0.01019 -0.01079 2.58954 R14 2.81358 -0.00165 0.00000 0.00811 0.00755 2.82113 R15 2.00655 0.00204 0.00000 0.00962 0.00962 2.01617 R16 2.78951 -0.00296 0.00000 -0.00278 -0.00264 2.78686 R17 2.04358 -0.00024 0.00000 -0.00138 -0.00138 2.04221 R18 2.04961 0.00036 0.00000 0.00296 0.00296 2.05257 R19 2.95636 -0.00360 0.00000 -0.00359 -0.00377 2.95259 R20 2.04560 -0.00032 0.00000 -0.00129 -0.00129 2.04432 R21 2.05017 -0.00021 0.00000 -0.00015 -0.00015 2.05002 R22 2.66008 -0.00440 0.00000 -0.04197 -0.04117 2.61891 R23 2.26370 -0.01150 0.00000 -0.01716 -0.01716 2.24654 R24 2.63591 -0.00269 0.00000 -0.04666 -0.04632 2.58959 R25 2.24474 0.00840 0.00000 0.01766 0.01766 2.26240 A1 2.06764 0.00129 0.00000 0.01372 0.01239 2.08004 A2 2.09593 -0.00001 0.00000 -0.01038 -0.01004 2.08589 A3 2.09663 -0.00140 0.00000 -0.01065 -0.01021 2.08642 A4 1.72566 -0.00066 0.00000 -0.00757 -0.00727 1.71839 A5 2.07925 0.00026 0.00000 -0.00421 -0.00419 2.07507 A6 2.08674 -0.00041 0.00000 0.02267 0.02158 2.10832 A7 1.71521 -0.00065 0.00000 -0.00427 -0.00399 1.71121 A8 1.66169 0.00190 0.00000 -0.01017 -0.01095 1.65074 A9 2.03010 -0.00010 0.00000 -0.00874 -0.00784 2.02226 A10 1.73065 -0.00169 0.00000 -0.02806 -0.02795 1.70271 A11 2.07886 0.00065 0.00000 0.00871 0.00917 2.08803 A12 2.10229 -0.00032 0.00000 -0.01216 -0.01309 2.08919 A13 1.70925 0.00026 0.00000 0.01611 0.01652 1.72577 A14 1.60740 0.00180 0.00000 0.01653 0.01580 1.62320 A15 2.03740 -0.00046 0.00000 0.00196 0.00243 2.03983 A16 2.07021 0.00065 0.00000 0.00634 0.00505 2.07527 A17 2.08272 0.00028 0.00000 0.00782 0.00849 2.09121 A18 2.10608 -0.00093 0.00000 -0.01367 -0.01303 2.09305 A19 1.56151 0.00117 0.00000 -0.00746 -0.00813 1.55338 A20 1.92053 -0.00241 0.00000 -0.05550 -0.05708 1.86345 A21 1.64549 0.00141 0.00000 0.07982 0.08060 1.72609 A22 2.21260 -0.00045 0.00000 -0.01560 -0.01678 2.19581 A23 2.09949 -0.00100 0.00000 0.00518 0.00501 2.10450 A24 1.87531 0.00133 0.00000 0.00739 0.00861 1.88392 A25 1.83709 0.00136 0.00000 0.04010 0.03920 1.87629 A26 1.56759 -0.00090 0.00000 0.01451 0.01396 1.58155 A27 1.60942 0.00124 0.00000 -0.00362 -0.00200 1.60742 A28 2.22094 0.00038 0.00000 0.00590 0.00502 2.22595 A29 1.90413 -0.00144 0.00000 -0.01922 -0.02014 1.88399 A30 2.10667 0.00057 0.00000 -0.00500 -0.00487 2.10180 A31 1.93048 0.00039 0.00000 0.00066 0.00219 1.93267 A32 1.87119 0.00016 0.00000 -0.00986 -0.00916 1.86203 A33 1.96033 -0.00087 0.00000 0.00147 -0.00214 1.95819 A34 1.85920 0.00007 0.00000 0.00439 0.00383 1.86303 A35 1.93731 0.00026 0.00000 0.00028 0.00103 1.93834 A36 1.90105 0.00003 0.00000 0.00290 0.00425 1.90530 A37 1.96193 -0.00050 0.00000 -0.00231 -0.00682 1.95511 A38 1.92748 0.00053 0.00000 -0.00210 -0.00095 1.92654 A39 1.86533 0.00032 0.00000 0.00503 0.00668 1.87201 A40 1.93458 0.00022 0.00000 0.00518 0.00653 1.94111 A41 1.90481 -0.00051 0.00000 0.00122 0.00251 1.90732 A42 1.86573 -0.00006 0.00000 -0.00728 -0.00798 1.85775 A43 1.84545 0.00083 0.00000 0.00778 0.00762 1.85307 A44 2.34198 -0.01085 0.00000 -0.06700 -0.06692 2.27506 A45 2.09572 0.01002 0.00000 0.05923 0.05932 2.15504 A46 1.85787 -0.00183 0.00000 -0.01107 -0.01240 1.84547 A47 2.30991 -0.00606 0.00000 -0.04352 -0.04294 2.26697 A48 2.11517 0.00788 0.00000 0.05498 0.05556 2.17074 A49 1.93227 0.00102 0.00000 0.02200 0.02197 1.95424 D1 -1.13985 -0.00104 0.00000 -0.00909 -0.00864 -1.14849 D2 -2.96721 0.00007 0.00000 0.00193 0.00179 -2.96542 D3 0.62635 0.00070 0.00000 -0.01956 -0.02041 0.60594 D4 1.77343 -0.00179 0.00000 -0.04617 -0.04566 1.72776 D5 -0.05393 -0.00068 0.00000 -0.03515 -0.03524 -0.08917 D6 -2.74356 -0.00005 0.00000 -0.05664 -0.05743 -2.80099 D7 0.00161 -0.00067 0.00000 -0.05560 -0.05582 -0.05420 D8 2.91043 -0.00080 0.00000 -0.05514 -0.05512 2.85531 D9 -2.91157 -0.00011 0.00000 -0.01855 -0.01881 -2.93038 D10 -0.00276 -0.00024 0.00000 -0.01809 -0.01811 -0.02087 D11 -3.00022 -0.00048 0.00000 0.03030 0.03028 -2.96994 D12 1.02565 0.00017 0.00000 0.06688 0.06586 1.09150 D13 -0.89987 -0.00135 0.00000 0.03753 0.03855 -0.86132 D14 -0.88185 -0.00057 0.00000 0.02273 0.02295 -0.85890 D15 -3.13917 0.00008 0.00000 0.05930 0.05853 -3.08064 D16 1.21849 -0.00143 0.00000 0.02995 0.03123 1.24972 D17 1.17043 -0.00038 0.00000 0.01084 0.01199 1.18243 D18 -1.08689 0.00027 0.00000 0.04742 0.04757 -1.03932 D19 -3.01241 -0.00125 0.00000 0.01807 0.02027 -2.99214 D20 -0.61266 0.00011 0.00000 0.13814 0.13824 -0.47442 D21 -2.78316 -0.00021 0.00000 0.13465 0.13541 -2.64775 D22 1.47675 -0.00060 0.00000 0.14156 0.14163 1.61838 D23 1.18997 0.00040 0.00000 0.12829 0.12771 1.31768 D24 -0.98053 0.00007 0.00000 0.12480 0.12488 -0.85565 D25 -3.00380 -0.00032 0.00000 0.13170 0.13110 -2.87270 D26 2.96855 0.00063 0.00000 0.11639 0.11606 3.08461 D27 0.79805 0.00031 0.00000 0.11290 0.11324 0.91128 D28 -1.22522 -0.00008 0.00000 0.11980 0.11945 -1.10577 D29 1.09820 0.00097 0.00000 0.01989 0.01975 1.11795 D30 -1.80740 0.00093 0.00000 0.01642 0.01609 -1.79131 D31 2.92145 0.00044 0.00000 0.02439 0.02476 2.94620 D32 0.01585 0.00040 0.00000 0.02092 0.02109 0.03695 D33 -0.61083 -0.00004 0.00000 0.02056 0.02104 -0.58979 D34 2.76676 -0.00008 0.00000 0.01709 0.01738 2.78414 D35 -0.93337 0.00085 0.00000 0.06578 0.06659 -0.86678 D36 3.10190 0.00047 0.00000 0.04585 0.04622 -3.13506 D37 0.99493 -0.00008 0.00000 0.05030 0.05051 1.04544 D38 -3.05102 0.00054 0.00000 0.05959 0.06003 -2.99098 D39 0.98426 0.00016 0.00000 0.03967 0.03965 1.02392 D40 -1.12271 -0.00039 0.00000 0.04412 0.04394 -1.07877 D41 1.18382 0.00066 0.00000 0.05287 0.05245 1.23627 D42 -1.06409 0.00028 0.00000 0.03295 0.03208 -1.03201 D43 3.11212 -0.00027 0.00000 0.03740 0.03636 -3.13470 D44 2.72942 -0.00027 0.00000 0.09422 0.09396 2.82338 D45 -1.53338 0.00011 0.00000 0.09420 0.09447 -1.43891 D46 0.55426 -0.00026 0.00000 0.09225 0.09254 0.64680 D47 0.95083 0.00067 0.00000 0.11899 0.11919 1.07002 D48 2.97122 0.00105 0.00000 0.11897 0.11970 3.09092 D49 -1.22433 0.00068 0.00000 0.11702 0.11777 -1.10656 D50 -0.79392 -0.00050 0.00000 0.09203 0.09193 -0.70199 D51 1.22647 -0.00012 0.00000 0.09202 0.09244 1.31891 D52 -2.96908 -0.00049 0.00000 0.09007 0.09051 -2.87857 D53 -0.05029 -0.00018 0.00000 -0.07429 -0.07311 -0.12340 D54 1.72518 -0.00009 0.00000 -0.01900 -0.01834 1.70684 D55 -1.75832 -0.00162 0.00000 -0.07960 -0.07885 -1.83717 D56 -1.88435 0.00058 0.00000 -0.00658 -0.00607 -1.89042 D57 -0.10888 0.00067 0.00000 0.04871 0.04870 -0.06018 D58 2.69080 -0.00086 0.00000 -0.01189 -0.01181 2.67899 D59 1.71971 0.00105 0.00000 -0.00235 -0.00167 1.71804 D60 -2.78800 0.00114 0.00000 0.05294 0.05310 -2.73491 D61 0.01168 -0.00039 0.00000 -0.00766 -0.00741 0.00427 D62 1.87707 -0.00175 0.00000 0.00610 0.00580 1.88287 D63 -1.24100 -0.00161 0.00000 -0.01517 -0.01505 -1.25606 D64 -2.80239 0.00034 0.00000 0.04478 0.04496 -2.75743 D65 0.36272 0.00048 0.00000 0.02350 0.02411 0.38683 D66 -0.08752 0.00002 0.00000 0.03424 0.03387 -0.05366 D67 3.07759 0.00016 0.00000 0.01297 0.01302 3.09061 D68 -1.79978 -0.00099 0.00000 -0.05987 -0.05927 -1.85905 D69 1.35135 -0.00146 0.00000 -0.06243 -0.06183 1.28952 D70 0.06741 0.00072 0.00000 -0.02119 -0.02125 0.04616 D71 -3.06465 0.00025 0.00000 -0.02375 -0.02381 -3.08845 D72 2.89339 -0.00070 0.00000 -0.07436 -0.07406 2.81933 D73 -0.23866 -0.00117 0.00000 -0.07692 -0.07662 -0.31528 D74 0.03918 -0.00028 0.00000 -0.16082 -0.16014 -0.12096 D75 2.20575 0.00021 0.00000 -0.16137 -0.16151 2.04424 D76 -2.02713 -0.00004 0.00000 -0.16647 -0.16588 -2.19300 D77 -2.13220 -0.00035 0.00000 -0.16301 -0.16220 -2.29440 D78 0.03437 0.00015 0.00000 -0.16355 -0.16357 -0.12920 D79 2.08467 -0.00010 0.00000 -0.16866 -0.16793 1.91674 D80 2.10933 -0.00060 0.00000 -0.17028 -0.17007 1.93926 D81 -2.00729 -0.00010 0.00000 -0.17082 -0.17144 -2.17873 D82 0.04302 -0.00035 0.00000 -0.17592 -0.17580 -0.13279 D83 -0.12592 -0.00089 0.00000 0.04121 0.04194 -0.08398 D84 3.00777 -0.00063 0.00000 0.04254 0.04347 3.05123 D85 0.13357 0.00046 0.00000 -0.04755 -0.04765 0.08592 D86 -3.02834 0.00013 0.00000 -0.03065 -0.02981 -3.05816 Item Value Threshold Converged? Maximum Force 0.011505 0.000450 NO RMS Force 0.002230 0.000300 NO Maximum Displacement 0.335461 0.001800 NO RMS Displacement 0.070461 0.001200 NO Predicted change in Energy=-3.966440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.762697 1.990927 -0.203388 2 6 0 -4.442984 1.797986 0.133016 3 6 0 -5.490661 4.291974 0.277776 4 6 0 -6.285526 3.259921 -0.161660 5 1 0 -6.294908 1.216294 -0.720669 6 1 0 -7.210485 3.472373 -0.661469 7 6 0 -3.522803 2.901681 -1.524703 8 1 0 -2.575389 2.512997 -1.233043 9 6 0 -3.926210 4.205672 -1.403634 10 1 0 -3.388761 5.013941 -0.960740 11 1 0 -5.817085 5.304440 0.148191 12 1 0 -3.993516 0.840130 -0.056144 13 6 0 -4.459474 4.037741 1.358783 14 1 0 -3.718311 4.824102 1.373064 15 1 0 -4.984747 4.085536 2.308295 16 6 0 -3.786878 2.634855 1.214707 17 1 0 -2.725309 2.726950 1.027910 18 1 0 -3.888381 2.091373 2.148070 19 6 0 -4.944725 4.464129 -2.438379 20 6 0 -4.278716 2.289739 -2.657314 21 8 0 -5.141382 3.260032 -3.095724 22 8 0 -4.199434 1.192346 -3.129281 23 8 0 -5.519378 5.466147 -2.719494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375512 0.000000 3 C 2.366504 2.708978 0.000000 4 C 1.373112 2.370453 1.374791 0.000000 5 H 1.072793 2.120558 3.332194 2.118723 0.000000 6 H 2.121464 3.330741 2.124081 1.072610 2.435504 7 C 2.755444 2.193834 3.009039 3.101429 3.342390 8 H 3.389937 2.421832 3.734454 3.933303 3.972252 9 C 3.117430 2.902637 2.298281 2.829013 3.874733 10 H 3.917623 3.556692 2.544237 3.479420 4.788053 11 H 3.332556 3.766112 1.071649 2.120260 4.206681 12 H 2.115660 1.074845 3.777324 3.334641 2.424768 13 C 2.885865 2.553288 1.515440 2.500244 3.956451 14 H 3.832961 3.349664 2.150358 3.375298 4.902943 15 H 3.361717 3.202847 2.102753 2.911072 4.373064 16 C 2.515849 1.516866 2.554752 2.920331 3.471053 17 H 3.359099 2.148073 3.264839 3.791343 4.252252 18 H 3.008738 2.110475 3.302719 3.527983 3.845361 19 C 3.432344 3.737931 2.775820 2.903671 3.914326 20 C 2.883269 2.838088 3.753999 3.346166 2.994647 21 O 3.219047 3.612492 3.545053 3.149253 3.338918 22 O 3.412092 3.326965 4.783618 4.175334 3.192648 23 O 4.297342 4.769784 3.219182 3.463658 4.760043 6 7 8 9 10 6 H 0.000000 7 C 3.830126 0.000000 8 H 4.767726 1.064769 0.000000 9 C 3.446012 1.370325 2.172319 0.000000 10 H 4.131776 2.190358 2.643945 1.066914 0.000000 11 H 2.439995 3.719618 4.495392 2.681578 2.685308 12 H 4.200478 2.574535 2.488907 3.625898 4.313320 13 C 3.459641 3.237666 3.548547 2.818426 2.734883 14 H 4.261663 3.482956 3.665961 2.852320 2.364590 15 H 3.761565 4.269738 4.562779 3.861781 3.754424 16 C 3.992813 2.765013 2.733868 3.056565 3.248248 17 H 4.850408 2.679993 2.275996 3.088882 3.102455 18 H 4.564761 3.778824 3.651526 4.133558 4.296013 19 C 3.045431 2.301719 3.297500 1.474744 2.215115 20 C 3.738621 1.492878 2.231527 2.316630 3.330414 21 O 3.201855 2.283927 3.257601 2.287804 3.272008 22 O 4.511657 2.440148 2.824422 3.483195 4.468148 23 O 3.327228 3.462705 4.426929 2.420427 2.799506 11 12 13 14 15 11 H 0.000000 12 H 4.826719 0.000000 13 C 2.216567 3.527585 0.000000 14 H 2.477073 4.241510 1.080690 0.000000 15 H 2.616211 4.135912 1.086171 1.738964 0.000000 16 C 3.519358 2.208801 1.562444 2.196037 2.176074 17 H 4.120248 2.518653 2.198859 2.345897 2.930905 18 H 4.247731 2.536774 2.176573 2.845587 2.281310 19 C 2.856129 4.439956 3.851716 4.020046 4.761916 20 C 4.396118 2.991453 4.383745 4.793850 5.327347 21 O 3.893477 4.051243 4.573015 4.943836 5.468949 22 O 5.501630 3.100101 5.320396 5.804502 6.209226 23 O 2.887628 5.551732 4.449279 4.517200 5.241238 16 17 18 19 20 16 C 0.000000 17 H 1.081806 0.000000 18 H 1.084824 1.735354 0.000000 19 C 4.246397 4.467523 5.270802 0.000000 20 C 3.918361 4.023071 4.825290 2.284616 0.000000 21 O 4.561287 4.808944 5.516625 1.385866 1.370352 22 O 4.595787 4.670148 5.362410 3.425984 1.197209 23 O 5.147398 5.417846 6.143487 1.188820 3.410671 21 22 23 21 O 0.000000 22 O 2.272382 0.000000 23 O 2.269664 4.491721 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854975 -0.816115 1.387803 2 6 0 1.246901 -1.399079 0.205187 3 6 0 1.291970 1.300660 0.424142 4 6 0 0.846410 0.553270 1.488536 5 1 0 0.335796 -1.403634 2.120032 6 1 0 0.306140 1.026065 2.285447 7 6 0 -0.399340 -0.695172 -1.062612 8 1 0 -0.061975 -1.349496 -1.831884 9 6 0 -0.324828 0.672960 -1.083855 10 1 0 0.119452 1.288216 -1.833775 11 1 0 1.125955 2.359318 0.413572 12 1 0 1.097998 -2.455250 0.072435 13 6 0 2.417954 0.775156 -0.443363 14 1 0 2.442502 1.291302 -1.392511 15 1 0 3.344929 1.017078 0.068456 16 6 0 2.333257 -0.771586 -0.647436 17 1 0 2.185764 -1.021501 -1.689593 18 1 0 3.274521 -1.223765 -0.353497 19 6 0 -1.404203 1.200121 -0.228332 20 6 0 -1.545748 -1.079733 -0.187086 21 8 0 -2.040128 0.095369 0.315496 22 8 0 -1.988270 -2.162776 0.066884 23 8 0 -1.730998 2.321003 -0.004454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367244 0.8849256 0.6681411 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4711586872 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999439 -0.000609 -0.006355 0.032869 Ang= -3.84 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608051975 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008677197 -0.018722754 -0.002752375 2 6 0.000697293 -0.004775197 -0.001617136 3 6 0.000494641 -0.003196349 -0.003007286 4 6 -0.004495579 0.023024857 0.001910674 5 1 0.000407831 -0.000493412 0.000412477 6 1 0.000038315 0.000201654 0.000244991 7 6 0.001319785 0.001292446 0.003401744 8 1 -0.000010436 -0.002196682 0.000158932 9 6 -0.002026046 -0.000303735 0.000736251 10 1 -0.001258235 -0.001795957 0.000371466 11 1 -0.000569972 0.001126754 -0.000857884 12 1 -0.000679081 0.000066633 -0.000093462 13 6 0.000679057 -0.001552388 0.000545705 14 1 0.000556840 0.000143257 -0.000163514 15 1 0.000420432 -0.000787199 -0.000238600 16 6 -0.000528201 0.001871975 0.000232336 17 1 0.000209644 0.000506161 0.000154540 18 1 -0.001110678 0.000707532 0.000257672 19 6 0.008748834 0.005548428 0.007648262 20 6 0.014600435 -0.012240639 0.008603182 21 8 -0.016008942 -0.001892044 -0.011363156 22 8 -0.004109077 0.010402273 0.000992733 23 8 -0.006054060 0.003064385 -0.005577553 ------------------------------------------------------------------- Cartesian Forces: Max 0.023024857 RMS 0.005737284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019346975 RMS 0.002596656 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.12787 -0.00459 0.00403 0.00880 0.01269 Eigenvalues --- 0.01646 0.01776 0.02001 0.02484 0.02611 Eigenvalues --- 0.02981 0.03153 0.03470 0.03498 0.03600 Eigenvalues --- 0.04032 0.04267 0.04787 0.04977 0.05290 Eigenvalues --- 0.05677 0.05840 0.06872 0.07524 0.07694 Eigenvalues --- 0.08888 0.09139 0.09321 0.09796 0.10266 Eigenvalues --- 0.10905 0.11627 0.12372 0.13432 0.14082 Eigenvalues --- 0.15020 0.17174 0.20099 0.21864 0.23999 Eigenvalues --- 0.26607 0.27443 0.28755 0.28986 0.29542 Eigenvalues --- 0.29610 0.29736 0.29983 0.30120 0.30225 Eigenvalues --- 0.30388 0.30444 0.30877 0.31296 0.32947 Eigenvalues --- 0.35082 0.36981 0.42450 0.46868 0.51072 Eigenvalues --- 0.61166 0.72168 0.89131 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.60321 0.55929 0.21962 -0.16511 -0.16498 R23 R13 D72 D33 A27 1 0.12502 -0.10749 0.09959 0.08867 -0.08633 RFO step: Lambda0=7.925414287D-05 Lambda=-6.93330469D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.05430727 RMS(Int)= 0.00216794 Iteration 2 RMS(Cart)= 0.00249249 RMS(Int)= 0.00058641 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00058641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59934 -0.00247 0.00000 -0.02091 -0.02043 2.57892 R2 2.59481 0.01935 0.00000 0.10879 0.10916 2.70397 R3 2.02729 -0.00004 0.00000 -0.00309 -0.00309 2.02420 R4 4.14575 -0.00181 0.00000 0.04773 0.04801 4.19375 R5 2.03116 -0.00033 0.00000 -0.00098 -0.00098 2.03019 R6 2.86646 0.00179 0.00000 0.00592 0.00619 2.87265 R7 2.59798 -0.00512 0.00000 -0.01401 -0.01414 2.58384 R8 4.34312 -0.00358 0.00000 -0.17968 -0.18011 4.16301 R9 2.02512 0.00134 0.00000 0.00457 0.00457 2.02969 R10 2.86377 0.00154 0.00000 0.00236 0.00201 2.86577 R11 2.02694 -0.00011 0.00000 -0.00065 -0.00065 2.02629 R12 2.01212 0.00084 0.00000 -0.00048 -0.00048 2.01164 R13 2.58954 0.00226 0.00000 -0.00529 -0.00585 2.58369 R14 2.82113 -0.00279 0.00000 -0.03387 -0.03404 2.78709 R15 2.01617 -0.00184 0.00000 -0.00402 -0.00402 2.01215 R16 2.78686 0.00448 0.00000 0.00641 0.00640 2.79326 R17 2.04221 0.00048 0.00000 0.00247 0.00247 2.04467 R18 2.05257 -0.00045 0.00000 -0.00342 -0.00342 2.04914 R19 2.95259 0.00010 0.00000 -0.00234 -0.00245 2.95014 R20 2.04432 0.00022 0.00000 0.00065 0.00065 2.04496 R21 2.05002 -0.00003 0.00000 -0.00108 -0.00108 2.04894 R22 2.61891 0.00741 0.00000 0.04487 0.04515 2.66406 R23 2.24654 0.00683 0.00000 0.01638 0.01638 2.26292 R24 2.58959 0.01087 0.00000 0.09005 0.09021 2.67980 R25 2.26240 -0.01020 0.00000 -0.01692 -0.01692 2.24548 A1 2.08004 -0.00217 0.00000 -0.01016 -0.01022 2.06982 A2 2.08589 0.00050 0.00000 0.02039 0.02046 2.10634 A3 2.08642 0.00170 0.00000 -0.00672 -0.00672 2.07970 A4 1.71839 -0.00086 0.00000 -0.02234 -0.02130 1.69709 A5 2.07507 -0.00051 0.00000 -0.00088 -0.00081 2.07425 A6 2.10832 -0.00037 0.00000 0.01503 0.01291 2.12123 A7 1.71121 0.00163 0.00000 0.02821 0.02802 1.73923 A8 1.65074 -0.00130 0.00000 -0.04836 -0.04846 1.60228 A9 2.02226 0.00114 0.00000 0.00395 0.00475 2.02701 A10 1.70271 -0.00016 0.00000 0.02539 0.02622 1.72893 A11 2.08803 -0.00091 0.00000 -0.00637 -0.00613 2.08190 A12 2.08919 -0.00007 0.00000 -0.02706 -0.02913 2.06006 A13 1.72577 0.00011 0.00000 -0.03764 -0.03795 1.68782 A14 1.62320 -0.00018 0.00000 0.05343 0.05335 1.67655 A15 2.03983 0.00109 0.00000 0.01758 0.01855 2.05837 A16 2.07527 -0.00034 0.00000 -0.01447 -0.01522 2.06005 A17 2.09121 0.00047 0.00000 -0.01515 -0.01466 2.07655 A18 2.09305 -0.00014 0.00000 0.02959 0.02987 2.12291 A19 1.55338 -0.00074 0.00000 -0.02964 -0.02972 1.52366 A20 1.86345 0.00212 0.00000 0.00180 0.00163 1.86508 A21 1.72609 -0.00185 0.00000 -0.00190 -0.00154 1.72455 A22 2.19581 0.00045 0.00000 0.03407 0.03403 2.22984 A23 2.10450 0.00016 0.00000 -0.02986 -0.03017 2.07433 A24 1.88392 -0.00041 0.00000 0.00916 0.00898 1.89290 A25 1.87629 0.00032 0.00000 0.01877 0.01818 1.89447 A26 1.58155 0.00012 0.00000 -0.02827 -0.02793 1.55362 A27 1.60742 -0.00088 0.00000 -0.00549 -0.00565 1.60177 A28 2.22595 -0.00188 0.00000 -0.01598 -0.01612 2.20983 A29 1.88399 0.00203 0.00000 0.02178 0.02183 1.90582 A30 2.10180 0.00003 0.00000 0.00157 0.00149 2.10329 A31 1.93267 -0.00040 0.00000 0.00896 0.01001 1.94268 A32 1.86203 -0.00001 0.00000 -0.01408 -0.01302 1.84900 A33 1.95819 0.00140 0.00000 0.00200 -0.00156 1.95663 A34 1.86303 0.00041 0.00000 0.00725 0.00676 1.86979 A35 1.93834 -0.00078 0.00000 0.00177 0.00296 1.94130 A36 1.90530 -0.00064 0.00000 -0.00656 -0.00582 1.89948 A37 1.95511 0.00184 0.00000 0.00169 -0.00113 1.95399 A38 1.92654 -0.00012 0.00000 -0.00649 -0.00553 1.92101 A39 1.87201 -0.00041 0.00000 0.01636 0.01706 1.88907 A40 1.94111 -0.00148 0.00000 -0.00921 -0.00854 1.93257 A41 1.90732 -0.00047 0.00000 -0.00066 0.00019 1.90751 A42 1.85775 0.00062 0.00000 -0.00078 -0.00120 1.85655 A43 1.85307 -0.00001 0.00000 -0.00817 -0.00821 1.84486 A44 2.27506 0.00621 0.00000 0.02699 0.02700 2.30206 A45 2.15504 -0.00620 0.00000 -0.01878 -0.01877 2.13627 A46 1.84547 0.00382 0.00000 0.00639 0.00609 1.85157 A47 2.26697 0.00340 0.00000 0.05342 0.05357 2.32054 A48 2.17074 -0.00722 0.00000 -0.05982 -0.05967 2.11107 A49 1.95424 -0.00557 0.00000 -0.02988 -0.02969 1.92455 D1 -1.14849 0.00101 0.00000 0.04066 0.04040 -1.10809 D2 -2.96542 -0.00024 0.00000 0.02121 0.02055 -2.94487 D3 0.60594 -0.00119 0.00000 -0.02727 -0.02783 0.57811 D4 1.72776 0.00140 0.00000 0.05438 0.05469 1.78245 D5 -0.08917 0.00016 0.00000 0.03493 0.03484 -0.05433 D6 -2.80099 -0.00080 0.00000 -0.01355 -0.01355 -2.81453 D7 -0.05420 0.00045 0.00000 -0.00098 -0.00056 -0.05477 D8 2.85531 0.00037 0.00000 0.00284 0.00338 2.85869 D9 -2.93038 0.00024 0.00000 -0.01888 -0.01883 -2.94921 D10 -0.02087 0.00015 0.00000 -0.01506 -0.01489 -0.03576 D11 -2.96994 0.00067 0.00000 0.03897 0.03914 -2.93080 D12 1.09150 0.00002 0.00000 0.01316 0.01331 1.10481 D13 -0.86132 0.00057 0.00000 0.00343 0.00370 -0.85762 D14 -0.85890 0.00034 0.00000 0.03966 0.03978 -0.81911 D15 -3.08064 -0.00031 0.00000 0.01384 0.01395 -3.06669 D16 1.24972 0.00024 0.00000 0.00412 0.00434 1.25407 D17 1.18243 0.00150 0.00000 0.03863 0.03877 1.22120 D18 -1.03932 0.00086 0.00000 0.01281 0.01294 -1.02637 D19 -2.99214 0.00141 0.00000 0.00309 0.00333 -2.98881 D20 -0.47442 -0.00012 0.00000 0.10352 0.10318 -0.37124 D21 -2.64775 0.00056 0.00000 0.11913 0.11913 -2.52862 D22 1.61838 0.00012 0.00000 0.11427 0.11389 1.73227 D23 1.31768 -0.00204 0.00000 0.04990 0.04985 1.36753 D24 -0.85565 -0.00136 0.00000 0.06551 0.06580 -0.78985 D25 -2.87270 -0.00180 0.00000 0.06065 0.06056 -2.81214 D26 3.08461 -0.00067 0.00000 0.05767 0.05741 -3.14117 D27 0.91128 0.00001 0.00000 0.07328 0.07336 0.98464 D28 -1.10577 -0.00043 0.00000 0.06842 0.06812 -1.03765 D29 1.11795 0.00006 0.00000 0.02121 0.02105 1.13900 D30 -1.79131 0.00006 0.00000 0.02347 0.02324 -1.76806 D31 2.94620 -0.00017 0.00000 -0.00942 -0.00948 2.93673 D32 0.03695 -0.00017 0.00000 -0.00716 -0.00729 0.02966 D33 -0.58979 0.00038 0.00000 -0.05067 -0.04949 -0.63928 D34 2.78414 0.00038 0.00000 -0.04841 -0.04730 2.73684 D35 -0.86678 -0.00247 0.00000 -0.00033 -0.00088 -0.86766 D36 -3.13506 -0.00057 0.00000 0.02367 0.02350 -3.11156 D37 1.04544 -0.00058 0.00000 0.02366 0.02314 1.06858 D38 -2.99098 -0.00151 0.00000 0.00907 0.00863 -2.98235 D39 1.02392 0.00039 0.00000 0.03307 0.03301 1.05693 D40 -1.07877 0.00038 0.00000 0.03306 0.03265 -1.04611 D41 1.23627 -0.00261 0.00000 -0.01448 -0.01470 1.22157 D42 -1.03201 -0.00070 0.00000 0.00952 0.00967 -1.02234 D43 -3.13470 -0.00071 0.00000 0.00952 0.00932 -3.12538 D44 2.82338 -0.00010 0.00000 0.14919 0.14839 2.97177 D45 -1.43891 0.00017 0.00000 0.15445 0.15413 -1.28478 D46 0.64680 0.00018 0.00000 0.13859 0.13799 0.78480 D47 1.07002 0.00020 0.00000 0.09246 0.09278 1.16280 D48 3.09092 0.00048 0.00000 0.09773 0.09852 -3.09375 D49 -1.10656 0.00049 0.00000 0.08186 0.08239 -1.02417 D50 -0.70199 0.00000 0.00000 0.10411 0.10366 -0.59833 D51 1.31891 0.00027 0.00000 0.10937 0.10940 1.42830 D52 -2.87857 0.00029 0.00000 0.09351 0.09326 -2.78531 D53 -0.12340 0.00093 0.00000 -0.01456 -0.01483 -0.13823 D54 1.70684 0.00037 0.00000 -0.04521 -0.04557 1.66126 D55 -1.83717 0.00104 0.00000 -0.02340 -0.02382 -1.86099 D56 -1.89042 0.00001 0.00000 0.00757 0.00804 -1.88238 D57 -0.06018 -0.00055 0.00000 -0.02308 -0.02270 -0.08288 D58 2.67899 0.00012 0.00000 -0.00127 -0.00095 2.67805 D59 1.71804 -0.00043 0.00000 -0.01225 -0.01224 1.70580 D60 -2.73491 -0.00100 0.00000 -0.04290 -0.04298 -2.77789 D61 0.00427 -0.00032 0.00000 -0.02109 -0.02123 -0.01696 D62 1.88287 0.00075 0.00000 0.01591 0.01564 1.89850 D63 -1.25606 0.00140 0.00000 0.01941 0.01916 -1.23690 D64 -2.75743 -0.00121 0.00000 -0.02613 -0.02551 -2.78294 D65 0.38683 -0.00056 0.00000 -0.02263 -0.02199 0.36484 D66 -0.05366 -0.00069 0.00000 0.01204 0.01186 -0.04180 D67 3.09061 -0.00004 0.00000 0.01555 0.01538 3.10599 D68 -1.85905 0.00089 0.00000 0.00215 0.00263 -1.85642 D69 1.28952 -0.00029 0.00000 -0.00435 -0.00401 1.28551 D70 0.04616 0.00122 0.00000 0.02342 0.02336 0.06952 D71 -3.08845 0.00004 0.00000 0.01693 0.01672 -3.07173 D72 2.81933 0.00127 0.00000 0.03811 0.03832 2.85766 D73 -0.31528 0.00008 0.00000 0.03161 0.03168 -0.28360 D74 -0.12096 -0.00010 0.00000 -0.15262 -0.15275 -0.27371 D75 2.04424 0.00000 0.00000 -0.16677 -0.16709 1.87715 D76 -2.19300 -0.00041 0.00000 -0.17360 -0.17346 -2.36647 D77 -2.29440 -0.00003 0.00000 -0.16723 -0.16704 -2.46144 D78 -0.12920 0.00007 0.00000 -0.18138 -0.18138 -0.31058 D79 1.91674 -0.00035 0.00000 -0.18821 -0.18775 1.72899 D80 1.93926 0.00032 0.00000 -0.17312 -0.17348 1.76578 D81 -2.17873 0.00042 0.00000 -0.18727 -0.18782 -2.36655 D82 -0.13279 0.00001 0.00000 -0.19410 -0.19419 -0.32698 D83 -0.08398 -0.00125 0.00000 -0.01316 -0.01284 -0.09683 D84 3.05123 -0.00011 0.00000 -0.00700 -0.00677 3.04447 D85 0.08592 0.00127 0.00000 0.00158 0.00158 0.08750 D86 -3.05816 0.00068 0.00000 -0.00147 -0.00122 -3.05938 Item Value Threshold Converged? Maximum Force 0.019347 0.000450 NO RMS Force 0.002597 0.000300 NO Maximum Displacement 0.245337 0.001800 NO RMS Displacement 0.054463 0.001200 NO Predicted change in Energy=-5.396451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.747723 1.958376 -0.186806 2 6 0 -4.443048 1.767250 0.164915 3 6 0 -5.444498 4.303561 0.218230 4 6 0 -6.267003 3.291689 -0.193036 5 1 0 -6.304019 1.179391 -0.667532 6 1 0 -7.186644 3.488600 -0.708050 7 6 0 -3.532472 2.896490 -1.514577 8 1 0 -2.599541 2.471020 -1.228558 9 6 0 -3.935310 4.196385 -1.383000 10 1 0 -3.398925 4.982176 -0.904887 11 1 0 -5.738132 5.322224 0.045827 12 1 0 -3.996791 0.804440 -0.002521 13 6 0 -4.486529 4.023852 1.360088 14 1 0 -3.776979 4.831142 1.484729 15 1 0 -5.094297 3.991376 2.257529 16 6 0 -3.759131 2.652520 1.194182 17 1 0 -2.721027 2.799548 0.926286 18 1 0 -3.758554 2.130072 2.144264 19 6 0 -4.945665 4.499265 -2.418527 20 6 0 -4.281076 2.286254 -2.629218 21 8 0 -5.174722 3.283890 -3.095150 22 8 0 -4.252761 1.208998 -3.129887 23 8 0 -5.512911 5.512763 -2.710128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364703 0.000000 3 C 2.399144 2.727383 0.000000 4 C 1.430879 2.403925 1.367311 0.000000 5 H 1.071158 2.121735 3.359135 2.165253 0.000000 6 H 2.164203 3.354465 2.134767 1.072266 2.472472 7 C 2.747794 2.219239 2.939101 3.062730 3.368588 8 H 3.355458 2.415693 3.680378 3.898215 3.963106 9 C 3.118398 2.924814 2.202969 2.769708 3.901913 10 H 3.895620 3.545478 2.430284 3.404460 4.791355 11 H 3.371896 3.785402 1.074066 2.111831 4.241719 12 H 2.105064 1.074329 3.793209 3.372916 2.430252 13 C 2.872226 2.553935 1.516503 2.473528 3.937699 14 H 3.864020 3.401910 2.159393 3.374171 4.934921 15 H 3.245740 3.122482 2.092567 2.805364 4.233989 16 C 2.518623 1.520143 2.553210 2.936381 3.480308 17 H 3.332782 2.147250 3.190720 3.750870 4.242993 18 H 3.069229 2.125558 3.357986 3.620033 3.910164 19 C 3.475629 3.793508 2.690655 2.856044 3.991576 20 C 2.867741 2.846538 3.678457 3.299969 3.027484 21 O 3.247119 3.669274 3.477211 3.100872 3.405518 22 O 3.384997 3.347174 4.712372 4.125514 3.204953 23 O 4.365312 4.841419 3.168931 3.440577 4.855528 6 7 8 9 10 6 H 0.000000 7 C 3.788674 0.000000 8 H 4.727357 1.064514 0.000000 9 C 3.395245 1.367231 2.187468 0.000000 10 H 4.076313 2.177072 2.655123 1.064785 0.000000 11 H 2.455340 3.630976 4.427660 2.561099 2.547819 12 H 4.228197 2.622704 2.496590 3.662621 4.315690 13 C 3.443009 3.231853 3.559929 2.803237 2.689122 14 H 4.270423 3.577499 3.783974 2.941403 2.424046 15 H 3.664063 4.226920 4.548416 3.826059 3.722478 16 C 4.008162 2.729152 2.692073 3.009389 3.156443 17 H 4.804954 2.574034 2.183126 2.959466 2.928584 18 H 4.661877 3.745081 3.582664 4.091758 4.190603 19 C 2.994856 2.320157 3.321761 1.478131 2.217366 20 C 3.684949 1.474863 2.196257 2.306776 3.319564 21 O 3.128575 2.311986 3.282755 2.302227 3.291639 22 O 4.435036 2.444518 2.817958 3.475179 4.462794 23 O 3.302564 3.492329 4.464859 2.446005 2.830080 11 12 13 14 15 11 H 0.000000 12 H 4.842002 0.000000 13 C 2.231493 3.530037 0.000000 14 H 2.481476 4.298205 1.081995 0.000000 15 H 2.660320 4.058190 1.084360 1.742915 0.000000 16 C 3.516033 2.214493 1.561149 2.197984 2.169312 17 H 4.030140 2.543759 2.191826 2.356750 2.970702 18 H 4.302558 2.534314 2.175151 2.780487 2.293794 19 C 2.716304 4.515438 3.835982 4.087955 4.705905 20 C 4.300697 3.029212 4.356148 4.863654 5.239186 21 O 3.786552 4.135160 4.568403 5.032193 5.399831 22 O 5.404638 3.163796 5.304519 5.885658 6.121606 23 O 2.771699 5.638976 4.453871 4.590739 5.212241 16 17 18 19 20 16 C 0.000000 17 H 1.082148 0.000000 18 H 1.084255 1.734396 0.000000 19 C 4.227292 4.361861 5.276493 0.000000 20 C 3.876205 3.916482 4.804535 2.320235 0.000000 21 O 4.560800 4.735732 5.548720 1.409760 1.418088 22 O 4.585302 4.618289 5.376736 3.436860 1.188255 23 O 5.147850 5.327255 6.171343 1.197487 3.454609 21 22 23 21 O 0.000000 22 O 2.270770 0.000000 23 O 2.287026 4.504061 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888890 -0.849180 1.378104 2 6 0 1.327936 -1.389934 0.204546 3 6 0 1.180641 1.325822 0.408495 4 6 0 0.777744 0.573937 1.477084 5 1 0 0.419744 -1.462209 2.120719 6 1 0 0.198615 0.995518 2.274977 7 6 0 -0.354222 -0.699741 -1.067854 8 1 0 0.010140 -1.359272 -1.819818 9 6 0 -0.319214 0.667038 -1.064430 10 1 0 0.145761 1.292220 -1.790180 11 1 0 0.934794 2.370956 0.378953 12 1 0 1.241090 -2.450684 0.058091 13 6 0 2.391408 0.858331 -0.375900 14 1 0 2.513234 1.428150 -1.287590 15 1 0 3.251378 1.069375 0.249998 16 6 0 2.345525 -0.674348 -0.669117 17 1 0 2.132348 -0.858193 -1.714010 18 1 0 3.321453 -1.105418 -0.475850 19 6 0 -1.428417 1.179522 -0.232626 20 6 0 -1.476014 -1.140176 -0.217667 21 8 0 -2.049072 0.040508 0.319514 22 8 0 -1.913592 -2.210736 0.055054 23 8 0 -1.809115 2.291719 -0.004455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2312325 0.8943449 0.6688420 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.3635847576 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.005628 0.003844 -0.016683 Ang= -2.07 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.606744581 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015398999 0.026749162 0.001053804 2 6 0.003712154 -0.001388669 0.001237080 3 6 -0.003854568 0.000141783 0.001316583 4 6 0.006876206 -0.027015487 -0.000225118 5 1 0.000511568 -0.000328551 -0.000998064 6 1 0.001221834 0.000845188 -0.000744350 7 6 0.003757901 -0.003069918 -0.003471536 8 1 0.000829277 0.001552929 0.001696445 9 6 0.000517562 0.004060919 0.002624604 10 1 0.001465016 0.000637894 -0.001299552 11 1 -0.000333840 -0.000094752 0.001877629 12 1 0.000488290 0.000042078 -0.000109918 13 6 0.001805537 -0.002200095 -0.000013881 14 1 0.000760278 -0.000890445 -0.000938495 15 1 0.000780400 -0.000012552 0.000951946 16 6 0.000808347 0.003585073 -0.000024657 17 1 0.000122673 -0.000338061 0.001363934 18 1 -0.002124245 0.000087192 0.000271383 19 6 -0.003705294 -0.005260804 -0.012942751 20 6 -0.014329944 0.013916437 -0.009322367 21 8 0.006799365 0.002509445 0.012291225 22 8 0.003576154 -0.004259281 0.001237337 23 8 0.005714326 -0.009269484 0.004168719 ------------------------------------------------------------------- Cartesian Forces: Max 0.027015487 RMS 0.006528738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024436703 RMS 0.002840817 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 --- -0.12811 -0.00450 0.00395 0.00889 0.01272 Eigenvalues --- 0.01676 0.01775 0.02004 0.02481 0.02635 Eigenvalues --- 0.03050 0.03148 0.03475 0.03555 0.03609 Eigenvalues --- 0.04041 0.04261 0.04773 0.04975 0.05274 Eigenvalues --- 0.05654 0.05850 0.06854 0.07520 0.07769 Eigenvalues --- 0.08893 0.09166 0.09325 0.09794 0.10414 Eigenvalues --- 0.10909 0.11646 0.12575 0.13448 0.14082 Eigenvalues --- 0.15098 0.17146 0.20644 0.21999 0.24859 Eigenvalues --- 0.26748 0.27405 0.28755 0.29082 0.29541 Eigenvalues --- 0.29644 0.29760 0.29976 0.30134 0.30223 Eigenvalues --- 0.30389 0.30480 0.30883 0.31276 0.32948 Eigenvalues --- 0.35227 0.36845 0.42371 0.46925 0.51048 Eigenvalues --- 0.61253 0.72331 0.89237 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 -0.59674 -0.56774 -0.21716 0.16415 0.16384 R23 R13 D72 D33 D58 1 -0.12429 0.10885 -0.09868 -0.09094 -0.08645 RFO step: Lambda0=1.837158819D-04 Lambda=-6.24119505D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06236885 RMS(Int)= 0.00298254 Iteration 2 RMS(Cart)= 0.00329552 RMS(Int)= 0.00073167 Iteration 3 RMS(Cart)= 0.00000595 RMS(Int)= 0.00073165 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57892 0.00657 0.00000 0.03391 0.03378 2.61270 R2 2.70397 -0.02444 0.00000 -0.13075 -0.13117 2.57280 R3 2.02420 0.00042 0.00000 0.00446 0.00446 2.02866 R4 4.19375 0.00160 0.00000 0.07691 0.07707 4.27082 R5 2.03019 0.00018 0.00000 0.00048 0.00048 2.03067 R6 2.87265 0.00044 0.00000 0.00178 0.00119 2.87384 R7 2.58384 0.00294 0.00000 0.00746 0.00718 2.59102 R8 4.16301 0.00416 0.00000 0.05120 0.05121 4.21422 R9 2.02969 -0.00030 0.00000 0.00111 0.00111 2.03080 R10 2.86577 0.00111 0.00000 0.00389 0.00447 2.87024 R11 2.02629 -0.00054 0.00000 -0.00143 -0.00143 2.02486 R12 2.01164 0.00056 0.00000 0.00464 0.00464 2.01628 R13 2.58369 -0.00253 0.00000 0.00762 0.00786 2.59155 R14 2.78709 0.00247 0.00000 0.02764 0.02746 2.81454 R15 2.01215 0.00063 0.00000 0.00410 0.00410 2.01625 R16 2.79326 -0.00080 0.00000 0.00530 0.00534 2.79860 R17 2.04467 -0.00027 0.00000 0.00038 0.00038 2.04505 R18 2.04914 0.00035 0.00000 0.00433 0.00433 2.05348 R19 2.95014 -0.00467 0.00000 -0.01668 -0.01663 2.93351 R20 2.04496 -0.00027 0.00000 -0.00062 -0.00062 2.04434 R21 2.04894 0.00019 0.00000 0.00338 0.00338 2.05233 R22 2.66406 -0.01104 0.00000 -0.06820 -0.06796 2.59610 R23 2.26292 -0.01157 0.00000 -0.00536 -0.00536 2.25756 R24 2.67980 -0.01096 0.00000 -0.08248 -0.08231 2.59749 R25 2.24548 0.00343 0.00000 -0.00153 -0.00153 2.24395 A1 2.06982 0.00219 0.00000 0.02976 0.02917 2.09899 A2 2.10634 -0.00166 0.00000 -0.04857 -0.04859 2.05776 A3 2.07970 -0.00057 0.00000 0.02413 0.02455 2.10426 A4 1.69709 -0.00055 0.00000 -0.02715 -0.02643 1.67066 A5 2.07425 0.00097 0.00000 -0.00302 -0.00333 2.07092 A6 2.12123 -0.00083 0.00000 0.00607 0.00462 2.12585 A7 1.73923 -0.00104 0.00000 0.01402 0.01440 1.75363 A8 1.60228 0.00180 0.00000 -0.02183 -0.02306 1.57922 A9 2.02701 -0.00024 0.00000 0.01040 0.01146 2.03847 A10 1.72893 -0.00016 0.00000 0.00564 0.00635 1.73528 A11 2.08190 0.00042 0.00000 0.01404 0.01380 2.09570 A12 2.06006 -0.00014 0.00000 -0.02257 -0.02355 2.03651 A13 1.68782 -0.00015 0.00000 0.00563 0.00579 1.69361 A14 1.67655 0.00062 0.00000 0.02320 0.02275 1.69930 A15 2.05837 -0.00042 0.00000 -0.00627 -0.00581 2.05256 A16 2.06005 0.00173 0.00000 0.00121 0.00041 2.06046 A17 2.07655 0.00008 0.00000 0.02075 0.02123 2.09777 A18 2.12291 -0.00182 0.00000 -0.02013 -0.01972 2.10319 A19 1.52366 0.00058 0.00000 -0.00328 -0.00293 1.52073 A20 1.86508 -0.00128 0.00000 -0.01716 -0.01752 1.84756 A21 1.72455 0.00087 0.00000 -0.01597 -0.01626 1.70829 A22 2.22984 0.00019 0.00000 -0.00780 -0.00843 2.22141 A23 2.07433 0.00180 0.00000 0.02712 0.02727 2.10160 A24 1.89290 -0.00191 0.00000 -0.00240 -0.00266 1.89024 A25 1.89447 -0.00135 0.00000 -0.01100 -0.01248 1.88199 A26 1.55362 0.00106 0.00000 0.05748 0.05718 1.61080 A27 1.60177 0.00159 0.00000 -0.02965 -0.02997 1.57180 A28 2.20983 0.00129 0.00000 0.00570 0.00568 2.21552 A29 1.90582 -0.00328 0.00000 -0.04116 -0.04184 1.86398 A30 2.10329 0.00159 0.00000 0.02780 0.02836 2.13165 A31 1.94268 0.00108 0.00000 0.02317 0.02459 1.96727 A32 1.84900 0.00022 0.00000 -0.01723 -0.01688 1.83212 A33 1.95663 -0.00075 0.00000 -0.00450 -0.00795 1.94868 A34 1.86979 0.00005 0.00000 0.00205 0.00174 1.87154 A35 1.94130 -0.00002 0.00000 0.00870 0.00919 1.95049 A36 1.89948 -0.00058 0.00000 -0.01425 -0.01320 1.88628 A37 1.95399 -0.00180 0.00000 -0.02584 -0.02930 1.92469 A38 1.92101 0.00053 0.00000 0.00532 0.00615 1.92716 A39 1.88907 0.00079 0.00000 0.01351 0.01473 1.90380 A40 1.93257 0.00136 0.00000 0.01306 0.01372 1.94629 A41 1.90751 -0.00075 0.00000 -0.00374 -0.00225 1.90527 A42 1.85655 -0.00005 0.00000 -0.00105 -0.00167 1.85488 A43 1.84486 0.00286 0.00000 0.02183 0.02103 1.86590 A44 2.30206 -0.00295 0.00000 -0.00462 -0.00429 2.29777 A45 2.13627 0.00009 0.00000 -0.01721 -0.01684 2.11943 A46 1.85157 0.00067 0.00000 -0.00529 -0.00621 1.84535 A47 2.32054 -0.00543 0.00000 -0.02698 -0.02652 2.29402 A48 2.11107 0.00476 0.00000 0.03229 0.03275 2.14381 A49 1.92455 0.00155 0.00000 0.01807 0.01671 1.94125 D1 -1.10809 -0.00120 0.00000 -0.00783 -0.00758 -1.11568 D2 -2.94487 0.00009 0.00000 -0.00702 -0.00771 -2.95258 D3 0.57811 0.00043 0.00000 -0.04977 -0.05084 0.52727 D4 1.78245 -0.00142 0.00000 0.01987 0.02003 1.80248 D5 -0.05433 -0.00013 0.00000 0.02067 0.01990 -0.03443 D6 -2.81453 0.00022 0.00000 -0.02208 -0.02323 -2.83776 D7 -0.05477 -0.00014 0.00000 -0.01182 -0.01189 -0.06665 D8 2.85869 -0.00045 0.00000 -0.00585 -0.00519 2.85350 D9 -2.94921 0.00024 0.00000 -0.02840 -0.02961 -2.97881 D10 -0.03576 -0.00007 0.00000 -0.02243 -0.02291 -0.05866 D11 -2.93080 -0.00135 0.00000 0.01952 0.01979 -2.91101 D12 1.10481 -0.00152 0.00000 0.03209 0.03267 1.13748 D13 -0.85762 0.00059 0.00000 0.04598 0.04651 -0.81112 D14 -0.81911 -0.00075 0.00000 0.01242 0.01249 -0.80662 D15 -3.06669 -0.00092 0.00000 0.02499 0.02537 -3.04132 D16 1.25407 0.00119 0.00000 0.03888 0.03921 1.29327 D17 1.22120 -0.00075 0.00000 0.02024 0.02100 1.24220 D18 -1.02637 -0.00092 0.00000 0.03281 0.03388 -0.99249 D19 -2.98881 0.00119 0.00000 0.04670 0.04772 -2.94109 D20 -0.37124 0.00087 0.00000 0.14271 0.14209 -0.22916 D21 -2.52862 0.00001 0.00000 0.14027 0.14066 -2.38795 D22 1.73227 -0.00066 0.00000 0.13098 0.13075 1.86303 D23 1.36753 0.00124 0.00000 0.09777 0.09695 1.46448 D24 -0.78985 0.00038 0.00000 0.09532 0.09553 -0.69432 D25 -2.81214 -0.00029 0.00000 0.08604 0.08562 -2.72652 D26 -3.14117 0.00095 0.00000 0.10380 0.10274 -3.03843 D27 0.98464 0.00009 0.00000 0.10135 0.10132 1.08596 D28 -1.03765 -0.00058 0.00000 0.09207 0.09141 -0.94625 D29 1.13900 0.00075 0.00000 0.01582 0.01591 1.15492 D30 -1.76806 0.00078 0.00000 0.00397 0.00354 -1.76452 D31 2.93673 0.00060 0.00000 0.03005 0.03096 2.96769 D32 0.02966 0.00064 0.00000 0.01820 0.01859 0.04825 D33 -0.63928 0.00015 0.00000 -0.00828 -0.00746 -0.64674 D34 2.73684 0.00019 0.00000 -0.02013 -0.01983 2.71701 D35 -0.86766 0.00154 0.00000 0.05127 0.05141 -0.81625 D36 -3.11156 0.00003 0.00000 0.02392 0.02392 -3.08765 D37 1.06858 -0.00159 0.00000 -0.00543 -0.00524 1.06334 D38 -2.98235 0.00117 0.00000 0.03390 0.03396 -2.94839 D39 1.05693 -0.00034 0.00000 0.00656 0.00647 1.06339 D40 -1.04611 -0.00195 0.00000 -0.02279 -0.02269 -1.06881 D41 1.22157 0.00151 0.00000 0.03478 0.03413 1.25570 D42 -1.02234 0.00000 0.00000 0.00743 0.00664 -1.01570 D43 -3.12538 -0.00162 0.00000 -0.02192 -0.02252 3.13529 D44 2.97177 -0.00057 0.00000 0.12236 0.12227 3.09404 D45 -1.28478 0.00017 0.00000 0.12670 0.12692 -1.15786 D46 0.78480 -0.00081 0.00000 0.09635 0.09683 0.88163 D47 1.16280 -0.00071 0.00000 0.10791 0.10804 1.27085 D48 -3.09375 0.00003 0.00000 0.11225 0.11269 -2.98106 D49 -1.02417 -0.00095 0.00000 0.08190 0.08260 -0.94157 D50 -0.59833 -0.00080 0.00000 0.08973 0.08992 -0.50841 D51 1.42830 -0.00006 0.00000 0.09408 0.09457 1.52287 D52 -2.78531 -0.00104 0.00000 0.06373 0.06448 -2.72083 D53 -0.13823 -0.00031 0.00000 -0.05657 -0.05547 -0.19370 D54 1.66126 0.00065 0.00000 0.01467 0.01468 1.67594 D55 -1.86099 -0.00028 0.00000 -0.00248 -0.00186 -1.86286 D56 -1.88238 -0.00010 0.00000 -0.03431 -0.03353 -1.91590 D57 -0.08288 0.00086 0.00000 0.03693 0.03662 -0.04626 D58 2.67805 -0.00007 0.00000 0.01978 0.02008 2.69813 D59 1.70580 -0.00066 0.00000 -0.08301 -0.08219 1.62362 D60 -2.77789 0.00030 0.00000 -0.01178 -0.01204 -2.78993 D61 -0.01696 -0.00063 0.00000 -0.02893 -0.02858 -0.04554 D62 1.89850 -0.00153 0.00000 -0.04909 -0.04825 1.85025 D63 -1.23690 -0.00111 0.00000 -0.05189 -0.05177 -1.28867 D64 -2.78294 -0.00006 0.00000 -0.05709 -0.05656 -2.83950 D65 0.36484 0.00036 0.00000 -0.05990 -0.06008 0.30476 D66 -0.04180 0.00008 0.00000 -0.02292 -0.02175 -0.06355 D67 3.10599 0.00050 0.00000 -0.02572 -0.02527 3.08072 D68 -1.85642 0.00244 0.00000 0.10063 0.09964 -1.75678 D69 1.28551 0.00089 0.00000 0.08518 0.08430 1.36982 D70 0.06952 0.00107 0.00000 0.07082 0.07038 0.13990 D71 -3.07173 -0.00048 0.00000 0.05538 0.05505 -3.01669 D72 2.85766 0.00023 0.00000 0.05052 0.05007 2.90773 D73 -0.28360 -0.00132 0.00000 0.03508 0.03474 -0.24886 D74 -0.27371 0.00087 0.00000 -0.14404 -0.14318 -0.41689 D75 1.87715 0.00126 0.00000 -0.14613 -0.14637 1.73078 D76 -2.36647 0.00153 0.00000 -0.14204 -0.14171 -2.50818 D77 -2.46144 0.00003 0.00000 -0.17798 -0.17695 -2.63839 D78 -0.31058 0.00041 0.00000 -0.18007 -0.18014 -0.49072 D79 1.72899 0.00069 0.00000 -0.17598 -0.17549 1.55350 D80 1.76578 0.00034 0.00000 -0.17681 -0.17626 1.58952 D81 -2.36655 0.00073 0.00000 -0.17890 -0.17945 -2.54600 D82 -0.32698 0.00100 0.00000 -0.17481 -0.17480 -0.50178 D83 -0.09683 -0.00128 0.00000 -0.08897 -0.09056 -0.18739 D84 3.04447 0.00009 0.00000 -0.07535 -0.07713 2.96734 D85 0.08750 0.00075 0.00000 0.07054 0.07022 0.15772 D86 -3.05938 0.00035 0.00000 0.07270 0.07313 -2.98625 Item Value Threshold Converged? Maximum Force 0.024437 0.000450 NO RMS Force 0.002841 0.000300 NO Maximum Displacement 0.279754 0.001800 NO RMS Displacement 0.062480 0.001200 NO Predicted change in Energy=-4.943696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.754999 2.003072 -0.182359 2 6 0 -4.443842 1.779404 0.194960 3 6 0 -5.441601 4.292965 0.201904 4 6 0 -6.251664 3.270169 -0.219553 5 1 0 -6.291832 1.192717 -0.637968 6 1 0 -7.158169 3.478247 -0.751606 7 6 0 -3.517051 2.887005 -1.543423 8 1 0 -2.590532 2.435288 -1.267848 9 6 0 -3.879756 4.200302 -1.387204 10 1 0 -3.305841 4.973773 -0.928125 11 1 0 -5.734594 5.314019 0.039155 12 1 0 -4.025287 0.800589 0.048461 13 6 0 -4.533885 4.001192 1.384223 14 1 0 -3.890329 4.834982 1.632768 15 1 0 -5.206553 3.852105 2.224525 16 6 0 -3.725428 2.692390 1.176331 17 1 0 -2.719771 2.897354 0.834313 18 1 0 -3.624599 2.180514 2.128860 19 6 0 -4.906734 4.485897 -2.415302 20 6 0 -4.349965 2.297617 -2.628396 21 8 0 -5.228180 3.286453 -3.002943 22 8 0 -4.340325 1.221312 -3.129894 23 8 0 -5.436821 5.503920 -2.746706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382581 0.000000 3 C 2.342966 2.704360 0.000000 4 C 1.361468 2.379584 1.371109 0.000000 5 H 1.073520 2.110222 3.322622 2.119550 0.000000 6 H 2.114017 3.339105 2.125924 1.071507 2.446855 7 C 2.764461 2.260022 2.954113 3.062280 3.374888 8 H 3.373269 2.450459 3.706714 3.898696 3.954788 9 C 3.129858 2.946554 2.230070 2.802589 3.927472 10 H 3.921685 3.572165 2.510366 3.475948 4.826668 11 H 3.318412 3.766141 1.074654 2.124055 4.213566 12 H 2.119233 1.074584 3.771762 3.335778 2.400453 13 C 2.817407 2.521665 1.518868 2.461149 3.881645 14 H 3.845959 3.422021 2.178899 3.384617 4.918288 15 H 3.084284 2.999492 2.083411 2.721107 4.055126 16 C 2.537786 1.520773 2.540984 2.943499 3.482403 17 H 3.323548 2.151977 3.123464 3.704577 4.222916 18 H 3.148304 2.138227 3.387788 3.688341 3.968023 19 C 3.445288 3.788514 2.678260 2.847481 3.990294 20 C 2.836190 2.872055 3.630934 3.219447 2.992232 21 O 3.143294 3.621183 3.365957 2.965644 3.332895 22 O 3.361609 3.372957 4.663555 4.039941 3.165263 23 O 4.351213 4.848859 3.187592 3.469887 4.874864 6 7 8 9 10 6 H 0.000000 7 C 3.772835 0.000000 8 H 4.713552 1.066970 0.000000 9 C 3.416627 1.371389 2.188976 0.000000 10 H 4.136205 2.185818 2.659132 1.066953 0.000000 11 H 2.453961 3.648623 4.458752 2.591388 2.636332 12 H 4.198203 2.673113 2.542328 3.693286 4.345894 13 C 3.423755 3.293399 3.641724 2.854529 2.793021 14 H 4.266702 3.744615 3.982660 3.085962 2.630412 15 H 3.578537 4.240669 4.587767 3.863446 3.848383 16 C 4.014750 2.734659 2.707046 2.978141 3.132012 17 H 4.748889 2.507866 2.156221 2.824601 2.785890 18 H 4.739969 3.741171 3.559751 4.062924 4.153199 19 C 2.975265 2.290818 3.299460 1.480958 2.238879 20 C 3.578021 1.489393 2.228373 2.319885 3.338102 21 O 2.971559 2.284233 3.269896 2.294337 3.293525 22 O 4.323223 2.443196 2.828910 3.481879 4.472014 23 O 3.323675 3.461452 4.439018 2.443792 2.851205 11 12 13 14 15 11 H 0.000000 12 H 4.826269 0.000000 13 C 2.230342 3.505252 0.000000 14 H 2.484028 4.336424 1.082194 0.000000 15 H 2.681764 3.929682 1.086654 1.746044 0.000000 16 C 3.493259 2.222818 1.552348 2.196868 2.153458 17 H 3.944832 2.591980 2.193597 2.400445 3.004716 18 H 4.317152 2.528399 2.167061 2.713470 2.303464 19 C 2.719467 4.519798 3.848422 4.188295 4.692503 20 C 4.258134 3.084165 4.363153 4.980663 5.167303 21 O 3.690778 4.115524 4.498903 5.067308 5.258028 22 O 5.360701 3.221521 5.304946 5.995337 6.028369 23 O 2.808159 5.650373 4.487546 4.692432 5.243535 16 17 18 19 20 16 C 0.000000 17 H 1.081818 0.000000 18 H 1.086046 1.734481 0.000000 19 C 4.184732 4.226852 5.254338 0.000000 20 C 3.875802 3.873961 4.813663 2.268032 0.000000 21 O 4.480793 4.600875 5.489078 1.373796 1.374533 22 O 4.591922 4.598941 5.393220 3.389539 1.187446 23 O 5.120917 5.196176 6.172546 1.194652 3.387570 21 22 23 21 O 0.000000 22 O 2.251490 0.000000 23 O 2.241953 4.437327 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888371 -0.840662 1.349501 2 6 0 1.362220 -1.376612 0.166389 3 6 0 1.154056 1.305091 0.446924 4 6 0 0.743306 0.506459 1.482979 5 1 0 0.448490 -1.510522 2.063809 6 1 0 0.142364 0.907988 2.274036 7 6 0 -0.376031 -0.689792 -1.104225 8 1 0 -0.014670 -1.350032 -1.860484 9 6 0 -0.322563 0.680554 -1.103160 10 1 0 0.125378 1.305352 -1.843002 11 1 0 0.911815 2.352086 0.445252 12 1 0 1.301982 -2.439700 0.021664 13 6 0 2.407834 0.871648 -0.292757 14 1 0 2.646936 1.520041 -1.125560 15 1 0 3.210415 0.970727 0.433097 16 6 0 2.331381 -0.617030 -0.726088 17 1 0 2.043279 -0.713720 -1.764346 18 1 0 3.317405 -1.064234 -0.640884 19 6 0 -1.430043 1.151419 -0.240021 20 6 0 -1.475180 -1.115694 -0.193857 21 8 0 -1.964218 0.040370 0.366233 22 8 0 -1.909572 -2.190166 0.064679 23 8 0 -1.855397 2.246011 -0.020624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2521858 0.8947692 0.6796813 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.6248564202 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007673 -0.000258 -0.003337 Ang= -0.96 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.604559446 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016441741 -0.035618591 0.004829314 2 6 -0.002406270 0.002904318 -0.005646027 3 6 -0.000040185 0.007250419 0.003734768 4 6 -0.010801572 0.028155111 -0.003615367 5 1 -0.000647579 0.001583414 -0.000925091 6 1 0.000056205 0.000007702 -0.000832972 7 6 0.002325574 -0.006841092 0.001927450 8 1 -0.001699144 0.000487120 -0.000943269 9 6 -0.003853176 -0.004959343 -0.002038736 10 1 -0.001436910 -0.000168975 -0.001983904 11 1 -0.000953671 -0.001316893 0.000568576 12 1 0.000101367 0.000741553 -0.000217789 13 6 0.000923577 -0.002074162 0.001720369 14 1 0.000677008 -0.000579701 -0.003064885 15 1 0.002145044 0.000866686 0.001127585 16 6 -0.000580187 0.001232471 0.002045048 17 1 0.000056629 0.000116007 0.001828615 18 1 -0.002559909 -0.000009995 -0.000627953 19 6 -0.003636152 0.020328168 0.001476788 20 6 0.011069478 0.000517642 0.009431108 21 8 -0.007888593 -0.004668246 -0.009377979 22 8 0.000214823 -0.008591246 -0.002935055 23 8 0.002491900 0.000637634 0.003519407 ------------------------------------------------------------------- Cartesian Forces: Max 0.035618591 RMS 0.007293169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029812807 RMS 0.003348544 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 --- -0.12854 -0.00469 0.00403 0.00964 0.01334 Eigenvalues --- 0.01674 0.01774 0.02000 0.02475 0.02624 Eigenvalues --- 0.03065 0.03143 0.03465 0.03528 0.03588 Eigenvalues --- 0.04032 0.04338 0.04751 0.04953 0.05263 Eigenvalues --- 0.05641 0.05854 0.06859 0.07416 0.07774 Eigenvalues --- 0.08925 0.09128 0.09311 0.09786 0.10442 Eigenvalues --- 0.10878 0.11639 0.12871 0.13474 0.14016 Eigenvalues --- 0.15170 0.17053 0.20523 0.21876 0.25826 Eigenvalues --- 0.27298 0.27634 0.28747 0.29104 0.29515 Eigenvalues --- 0.29652 0.29766 0.29943 0.30134 0.30236 Eigenvalues --- 0.30378 0.30446 0.30959 0.31214 0.32786 Eigenvalues --- 0.35256 0.36625 0.42254 0.46130 0.50927 Eigenvalues --- 0.61291 0.72325 0.89215 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 0.59744 0.56878 0.21217 -0.16369 -0.16130 R23 R13 D72 D33 A27 1 0.12408 -0.10486 0.10465 0.08913 -0.08681 RFO step: Lambda0=3.753884818D-04 Lambda=-7.16294036D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06354879 RMS(Int)= 0.00283583 Iteration 2 RMS(Cart)= 0.00337666 RMS(Int)= 0.00074219 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00074217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61270 -0.00630 0.00000 -0.01439 -0.01432 2.59838 R2 2.57280 0.02981 0.00000 0.05389 0.05390 2.62670 R3 2.02866 -0.00048 0.00000 -0.00204 -0.00204 2.02662 R4 4.27082 -0.00101 0.00000 -0.05027 -0.05033 4.22050 R5 2.03067 -0.00061 0.00000 -0.00062 -0.00062 2.03004 R6 2.87384 0.00246 0.00000 -0.00143 -0.00167 2.87217 R7 2.59102 0.00048 0.00000 -0.00020 -0.00027 2.59075 R8 4.21422 0.00043 0.00000 0.00835 0.00833 4.22255 R9 2.03080 -0.00108 0.00000 -0.00140 -0.00140 2.02941 R10 2.87024 0.00231 0.00000 -0.00213 -0.00187 2.86837 R11 2.02486 0.00037 0.00000 0.00041 0.00041 2.02526 R12 2.01628 -0.00193 0.00000 -0.00263 -0.00263 2.01365 R13 2.59155 0.00540 0.00000 -0.00139 -0.00176 2.58979 R14 2.81454 -0.00388 0.00000 -0.00932 -0.00946 2.80508 R15 2.01625 -0.00175 0.00000 -0.00244 -0.00244 2.01381 R16 2.79860 0.00169 0.00000 -0.00304 -0.00310 2.79550 R17 2.04505 -0.00075 0.00000 -0.00097 -0.00097 2.04408 R18 2.05348 -0.00057 0.00000 -0.00213 -0.00213 2.05135 R19 2.93351 0.00010 0.00000 0.00721 0.00729 2.94080 R20 2.04434 -0.00050 0.00000 -0.00007 -0.00007 2.04427 R21 2.05233 -0.00078 0.00000 -0.00176 -0.00176 2.05057 R22 2.59610 0.01472 0.00000 0.02973 0.03003 2.62612 R23 2.25756 -0.00154 0.00000 -0.00233 -0.00233 2.25523 R24 2.59749 0.01365 0.00000 0.02807 0.02833 2.62582 R25 2.24395 0.00903 0.00000 0.00494 0.00494 2.24889 A1 2.09899 -0.00287 0.00000 -0.01379 -0.01450 2.08449 A2 2.05776 0.00289 0.00000 0.02409 0.02432 2.08208 A3 2.10426 -0.00013 0.00000 -0.01325 -0.01282 2.09144 A4 1.67066 0.00075 0.00000 0.01767 0.01833 1.68899 A5 2.07092 -0.00105 0.00000 0.00407 0.00395 2.07488 A6 2.12585 0.00035 0.00000 -0.00788 -0.00952 2.11633 A7 1.75363 0.00007 0.00000 -0.01745 -0.01701 1.73662 A8 1.57922 -0.00033 0.00000 0.03278 0.03164 1.61086 A9 2.03847 0.00057 0.00000 -0.00751 -0.00635 2.03212 A10 1.73528 -0.00179 0.00000 -0.01405 -0.01321 1.72207 A11 2.09570 -0.00051 0.00000 -0.00769 -0.00766 2.08803 A12 2.03651 0.00024 0.00000 0.02736 0.02584 2.06235 A13 1.69361 0.00125 0.00000 0.00811 0.00817 1.70179 A14 1.69930 -0.00056 0.00000 -0.02706 -0.02750 1.67181 A15 2.05256 0.00078 0.00000 -0.00462 -0.00376 2.04880 A16 2.06046 -0.00235 0.00000 0.00670 0.00580 2.06626 A17 2.09777 0.00108 0.00000 -0.00929 -0.00878 2.08899 A18 2.10319 0.00124 0.00000 0.00091 0.00134 2.10453 A19 1.52073 -0.00016 0.00000 0.01115 0.01163 1.53236 A20 1.84756 0.00079 0.00000 0.01626 0.01534 1.86290 A21 1.70829 -0.00028 0.00000 -0.00685 -0.00655 1.70174 A22 2.22141 -0.00102 0.00000 -0.00137 -0.00198 2.21943 A23 2.10160 -0.00040 0.00000 -0.00556 -0.00547 2.09613 A24 1.89024 0.00124 0.00000 -0.00204 -0.00177 1.88847 A25 1.88199 0.00190 0.00000 0.00363 0.00239 1.88438 A26 1.61080 -0.00123 0.00000 -0.02991 -0.02974 1.58106 A27 1.57180 -0.00055 0.00000 0.02480 0.02533 1.59713 A28 2.21552 -0.00224 0.00000 0.00030 0.00013 2.21565 A29 1.86398 0.00505 0.00000 0.02012 0.01995 1.88393 A30 2.13165 -0.00287 0.00000 -0.01828 -0.01790 2.11375 A31 1.96727 -0.00102 0.00000 -0.02136 -0.01959 1.94768 A32 1.83212 0.00069 0.00000 0.01380 0.01447 1.84659 A33 1.94868 0.00132 0.00000 0.01547 0.01116 1.95984 A34 1.87154 0.00038 0.00000 -0.00140 -0.00193 1.86961 A35 1.95049 -0.00083 0.00000 -0.00933 -0.00829 1.94220 A36 1.88628 -0.00046 0.00000 0.00478 0.00593 1.89221 A37 1.92469 0.00381 0.00000 0.02944 0.02520 1.94989 A38 1.92716 -0.00071 0.00000 -0.00323 -0.00218 1.92498 A39 1.90380 -0.00132 0.00000 -0.01937 -0.01782 1.88598 A40 1.94629 -0.00236 0.00000 -0.00895 -0.00796 1.93833 A41 1.90527 -0.00046 0.00000 -0.00466 -0.00304 1.90223 A42 1.85488 0.00089 0.00000 0.00516 0.00441 1.85929 A43 1.86590 -0.00503 0.00000 -0.01010 -0.01055 1.85535 A44 2.29777 -0.00205 0.00000 -0.00224 -0.00204 2.29573 A45 2.11943 0.00709 0.00000 0.01246 0.01266 2.13209 A46 1.84535 0.00009 0.00000 0.00479 0.00428 1.84963 A47 2.29402 -0.00088 0.00000 0.00207 0.00233 2.29634 A48 2.14381 0.00079 0.00000 -0.00687 -0.00661 2.13720 A49 1.94125 -0.00130 0.00000 -0.00417 -0.00439 1.93686 D1 -1.11568 -0.00017 0.00000 -0.00828 -0.00791 -1.12359 D2 -2.95258 -0.00044 0.00000 0.00056 0.00000 -2.95258 D3 0.52727 -0.00005 0.00000 0.04055 0.03948 0.56675 D4 1.80248 -0.00070 0.00000 -0.02452 -0.02399 1.77849 D5 -0.03443 -0.00096 0.00000 -0.01567 -0.01607 -0.05050 D6 -2.83776 -0.00058 0.00000 0.02431 0.02340 -2.81436 D7 -0.06665 -0.00030 0.00000 0.01886 0.01880 -0.04786 D8 2.85350 -0.00032 0.00000 0.01057 0.01094 2.86444 D9 -2.97881 -0.00013 0.00000 0.03075 0.03017 -2.94864 D10 -0.05866 -0.00015 0.00000 0.02245 0.02232 -0.03634 D11 -2.91101 0.00109 0.00000 -0.03794 -0.03776 -2.94878 D12 1.13748 0.00210 0.00000 -0.04267 -0.04226 1.09522 D13 -0.81112 0.00066 0.00000 -0.04226 -0.04195 -0.85307 D14 -0.80662 0.00022 0.00000 -0.03280 -0.03264 -0.83927 D15 -3.04132 0.00122 0.00000 -0.03752 -0.03713 -3.07845 D16 1.29327 -0.00022 0.00000 -0.03711 -0.03683 1.25644 D17 1.24220 0.00073 0.00000 -0.03534 -0.03448 1.20772 D18 -0.99249 0.00173 0.00000 -0.04006 -0.03897 -1.03146 D19 -2.94109 0.00030 0.00000 -0.03965 -0.03866 -2.97975 D20 -0.22916 -0.00210 0.00000 -0.13866 -0.13887 -0.36803 D21 -2.38795 -0.00125 0.00000 -0.14547 -0.14486 -2.53282 D22 1.86303 -0.00115 0.00000 -0.13849 -0.13862 1.72440 D23 1.46448 -0.00140 0.00000 -0.09797 -0.09861 1.36587 D24 -0.69432 -0.00055 0.00000 -0.10478 -0.10460 -0.79892 D25 -2.72652 -0.00045 0.00000 -0.09780 -0.09836 -2.82489 D26 -3.03843 -0.00142 0.00000 -0.10151 -0.10223 -3.14066 D27 1.08596 -0.00057 0.00000 -0.10832 -0.10822 0.97774 D28 -0.94625 -0.00048 0.00000 -0.10134 -0.10198 -1.04823 D29 1.15492 -0.00027 0.00000 -0.01443 -0.01450 1.14041 D30 -1.76452 -0.00024 0.00000 -0.00477 -0.00525 -1.76977 D31 2.96769 -0.00007 0.00000 -0.01609 -0.01542 2.95227 D32 0.04825 -0.00003 0.00000 -0.00642 -0.00617 0.04209 D33 -0.64674 0.00129 0.00000 0.01675 0.01773 -0.62901 D34 2.71701 0.00133 0.00000 0.02641 0.02699 2.74400 D35 -0.81625 -0.00327 0.00000 -0.05066 -0.05068 -0.86692 D36 -3.08765 -0.00086 0.00000 -0.03857 -0.03842 -3.12606 D37 1.06334 0.00207 0.00000 -0.02067 -0.02053 1.04281 D38 -2.94839 -0.00264 0.00000 -0.04133 -0.04157 -2.98996 D39 1.06339 -0.00023 0.00000 -0.02925 -0.02931 1.03408 D40 -1.06881 0.00270 0.00000 -0.01134 -0.01142 -1.08023 D41 1.25570 -0.00360 0.00000 -0.03256 -0.03360 1.22210 D42 -1.01570 -0.00119 0.00000 -0.02047 -0.02134 -1.03704 D43 3.13529 0.00174 0.00000 -0.00256 -0.00345 3.13184 D44 3.09404 -0.00176 0.00000 -0.13889 -0.13921 2.95484 D45 -1.15786 -0.00141 0.00000 -0.14310 -0.14292 -1.30078 D46 0.88163 -0.00089 0.00000 -0.12167 -0.12136 0.76027 D47 1.27085 0.00054 0.00000 -0.11498 -0.11486 1.15599 D48 -2.98106 0.00089 0.00000 -0.11919 -0.11857 -3.09962 D49 -0.94157 0.00140 0.00000 -0.09777 -0.09701 -1.03858 D50 -0.50841 -0.00078 0.00000 -0.10803 -0.10812 -0.61654 D51 1.52287 -0.00043 0.00000 -0.11224 -0.11184 1.41103 D52 -2.72083 0.00008 0.00000 -0.09081 -0.09028 -2.81110 D53 -0.19370 0.00128 0.00000 0.05846 0.05900 -0.13470 D54 1.67594 0.00000 0.00000 0.02074 0.02049 1.69642 D55 -1.86286 -0.00053 0.00000 0.02280 0.02286 -1.83999 D56 -1.91590 0.00127 0.00000 0.03107 0.03186 -1.88404 D57 -0.04626 -0.00001 0.00000 -0.00665 -0.00665 -0.05292 D58 2.69813 -0.00054 0.00000 -0.00459 -0.00428 2.69385 D59 1.62362 0.00176 0.00000 0.05673 0.05732 1.68094 D60 -2.78993 0.00048 0.00000 0.01902 0.01881 -2.77112 D61 -0.04554 -0.00005 0.00000 0.02108 0.02119 -0.02435 D62 1.85025 0.00087 0.00000 0.01816 0.01774 1.86799 D63 -1.28867 0.00083 0.00000 0.02027 0.01972 -1.26896 D64 -2.83950 0.00046 0.00000 0.02631 0.02665 -2.81285 D65 0.30476 0.00041 0.00000 0.02843 0.02863 0.33339 D66 -0.06355 -0.00020 0.00000 0.00379 0.00417 -0.05937 D67 3.08072 -0.00024 0.00000 0.00590 0.00615 3.08687 D68 -1.75678 -0.00263 0.00000 -0.05404 -0.05381 -1.81059 D69 1.36982 -0.00170 0.00000 -0.04452 -0.04438 1.32544 D70 0.13990 -0.00029 0.00000 -0.04024 -0.04034 0.09956 D71 -3.01669 0.00063 0.00000 -0.03073 -0.03091 -3.04760 D72 2.90773 -0.00074 0.00000 -0.03373 -0.03381 2.87391 D73 -0.24886 0.00018 0.00000 -0.02421 -0.02439 -0.27325 D74 -0.41689 0.00021 0.00000 0.16130 0.16201 -0.25487 D75 1.73078 0.00036 0.00000 0.17185 0.17161 1.90239 D76 -2.50818 -0.00022 0.00000 0.16999 0.17046 -2.33772 D77 -2.63839 0.00118 0.00000 0.18504 0.18597 -2.45242 D78 -0.49072 0.00134 0.00000 0.19559 0.19557 -0.29515 D79 1.55350 0.00075 0.00000 0.19374 0.19442 1.74792 D80 1.58952 0.00148 0.00000 0.18918 0.18946 1.77897 D81 -2.54600 0.00164 0.00000 0.19973 0.19905 -2.34694 D82 -0.50178 0.00105 0.00000 0.19787 0.19790 -0.30388 D83 -0.18739 0.00075 0.00000 0.04655 0.04631 -0.14107 D84 2.96734 0.00002 0.00000 0.03834 0.03810 3.00544 D85 0.15772 -0.00012 0.00000 -0.03134 -0.03160 0.12613 D86 -2.98625 -0.00008 0.00000 -0.03321 -0.03333 -3.01959 Item Value Threshold Converged? Maximum Force 0.029813 0.000450 NO RMS Force 0.003349 0.000300 NO Maximum Displacement 0.302129 0.001800 NO RMS Displacement 0.063374 0.001200 NO Predicted change in Energy=-5.208594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.753083 1.987321 -0.201528 2 6 0 -4.443578 1.775671 0.160464 3 6 0 -5.450701 4.299323 0.230742 4 6 0 -6.263160 3.280323 -0.194808 5 1 0 -6.295643 1.202343 -0.690983 6 1 0 -7.179917 3.491996 -0.707975 7 6 0 -3.517524 2.908608 -1.526816 8 1 0 -2.580140 2.492630 -1.237450 9 6 0 -3.920859 4.211777 -1.395547 10 1 0 -3.377007 5.008023 -0.941840 11 1 0 -5.755073 5.318448 0.082286 12 1 0 -4.006749 0.809804 -0.013608 13 6 0 -4.483416 4.017833 1.366117 14 1 0 -3.772627 4.823344 1.492464 15 1 0 -5.087839 3.980739 2.267044 16 6 0 -3.762112 2.648772 1.201311 17 1 0 -2.718912 2.786760 0.950420 18 1 0 -3.784479 2.121490 2.149441 19 6 0 -4.946355 4.477611 -2.428052 20 6 0 -4.298492 2.290150 -2.627269 21 8 0 -5.199015 3.260526 -3.049417 22 8 0 -4.250650 1.206832 -3.117553 23 8 0 -5.510425 5.480958 -2.743271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375005 0.000000 3 C 2.371423 2.718098 0.000000 4 C 1.389992 2.387692 1.370965 0.000000 5 H 1.072440 2.117501 3.339879 2.136643 0.000000 6 H 2.134571 3.344774 2.126771 1.071723 2.454535 7 C 2.757332 2.233391 2.959776 3.074237 3.365695 8 H 3.375802 2.437334 3.695924 3.907966 3.970948 9 C 3.119444 2.937519 2.234479 2.792088 3.897782 10 H 3.913878 3.577813 2.485440 3.445706 4.802558 11 H 3.343196 3.778544 1.073916 2.118699 4.222852 12 H 2.114602 1.074253 3.784369 3.350774 2.419082 13 C 2.862262 2.546071 1.517878 2.479495 3.929735 14 H 3.851602 3.393038 2.163902 3.380910 4.923890 15 H 3.241931 3.116901 2.092771 2.816501 4.234171 16 C 2.523774 1.519888 2.552970 2.933129 3.477313 17 H 3.342496 2.149605 3.204443 3.757239 4.242356 18 H 3.069277 2.123683 3.346739 3.603090 3.901126 19 C 3.436533 3.775404 2.712073 2.855670 3.945296 20 C 2.844601 2.838519 3.678667 3.279821 2.986827 21 O 3.168361 3.616464 3.449911 3.046570 3.316763 22 O 3.371894 3.332596 4.713248 4.109988 3.173367 23 O 4.327221 4.826903 3.200716 3.450228 4.809886 6 7 8 9 10 6 H 0.000000 7 C 3.797890 0.000000 8 H 4.736774 1.065580 0.000000 9 C 3.407683 1.370460 2.185861 0.000000 10 H 4.100629 2.183915 2.655106 1.065661 0.000000 11 H 2.447574 3.661033 4.450522 2.602509 2.607757 12 H 4.212517 2.633271 2.522877 3.672949 4.345485 13 C 3.442308 3.245365 3.567530 2.825044 2.744319 14 H 4.268963 3.584319 3.782418 2.955773 2.473147 15 H 3.669660 4.243669 4.559002 3.850947 3.778783 16 C 4.004721 2.751366 2.714588 3.035104 3.210525 17 H 4.811258 2.605634 2.211910 2.996484 2.991279 18 H 4.644579 3.769043 3.613752 4.117625 4.249015 19 C 2.986452 2.305549 3.310085 1.479317 2.225538 20 C 3.664796 1.484385 2.219309 2.313525 3.328159 21 O 3.075695 2.295555 3.275881 2.296485 3.288668 22 O 4.428165 2.442122 2.824655 3.479046 4.466099 23 O 3.299334 3.473961 4.447941 2.440062 2.832013 11 12 13 14 15 11 H 0.000000 12 H 4.836703 0.000000 13 C 2.226417 3.524529 0.000000 14 H 2.482704 4.293200 1.081680 0.000000 15 H 2.647231 4.052771 1.085529 1.743485 0.000000 16 C 3.514439 2.217583 1.556204 2.194003 2.160434 17 H 4.047391 2.548770 2.191306 2.356227 2.961571 18 H 4.286830 2.539430 2.167540 2.780607 2.273628 19 C 2.768181 4.490569 3.849861 4.107020 4.723434 20 C 4.316700 3.017907 4.355022 4.864751 5.237887 21 O 3.788377 4.079666 4.536798 5.010554 5.366174 22 O 5.422881 3.138725 5.297095 5.878769 6.114682 23 O 2.840781 5.615317 4.481356 4.625348 5.247142 16 17 18 19 20 16 C 0.000000 17 H 1.081783 0.000000 18 H 1.085116 1.736567 0.000000 19 C 4.233126 4.385722 5.277756 0.000000 20 C 3.882568 3.942278 4.807245 2.290065 0.000000 21 O 4.528533 4.730122 5.506944 1.389685 1.389525 22 O 4.579350 4.625019 5.366111 3.414295 1.190061 23 O 5.161163 5.356735 6.180902 1.193417 3.415186 21 22 23 21 O 0.000000 22 O 2.263117 0.000000 23 O 2.262967 4.471608 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866317 -0.817965 1.375632 2 6 0 1.318222 -1.382726 0.206246 3 6 0 1.195192 1.324628 0.413976 4 6 0 0.774452 0.565412 1.475161 5 1 0 0.386183 -1.438473 2.106775 6 1 0 0.195869 1.003636 2.263699 7 6 0 -0.366034 -0.692199 -1.087775 8 1 0 0.001380 -1.346391 -1.844412 9 6 0 -0.327757 0.677726 -1.087704 10 1 0 0.116236 1.306158 -1.824980 11 1 0 0.975499 2.375619 0.392748 12 1 0 1.221751 -2.444116 0.071469 13 6 0 2.400699 0.847219 -0.375191 14 1 0 2.528112 1.412800 -1.288381 15 1 0 3.263698 1.052070 0.250621 16 6 0 2.351865 -0.681909 -0.660067 17 1 0 2.158368 -0.876366 -1.706489 18 1 0 3.323042 -1.113206 -0.440351 19 6 0 -1.433470 1.164447 -0.233959 20 6 0 -1.478443 -1.124998 -0.205375 21 8 0 -2.004846 0.037454 0.344521 22 8 0 -1.907764 -2.204610 0.052244 23 8 0 -1.834440 2.265963 -0.010060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2408164 0.8934552 0.6732156 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.1200253202 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.008521 0.000313 0.003199 Ang= 1.04 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609079215 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002932197 -0.006632310 0.002212725 2 6 -0.001297692 0.001356438 -0.001930956 3 6 -0.000771318 0.000967703 0.001186489 4 6 -0.001299958 0.004582280 -0.000473412 5 1 -0.000045644 0.000520305 -0.000686863 6 1 0.000205625 0.000169072 -0.000698168 7 6 0.001506713 -0.002392706 0.000409084 8 1 -0.000417779 0.000315999 0.000092695 9 6 -0.001418473 -0.001467013 0.000245201 10 1 -0.000111664 0.000003975 -0.000900929 11 1 -0.000462192 -0.000386136 0.000566852 12 1 0.000133780 0.000230514 -0.000165707 13 6 -0.000295749 -0.000724972 0.000663753 14 1 0.000373472 -0.000376656 -0.001312470 15 1 0.000861573 0.000786378 0.000476721 16 6 0.000600256 0.000588144 -0.000273768 17 1 0.000297197 -0.000349136 0.000943569 18 1 -0.001218488 0.000028868 -0.000327894 19 6 -0.000974403 0.005436792 -0.001739753 20 6 0.002010952 0.002512030 0.001880801 21 8 -0.002432761 -0.001474662 -0.001388909 22 8 0.000652672 -0.002761369 -0.000470400 23 8 0.001171687 -0.000933538 0.001691337 ------------------------------------------------------------------- Cartesian Forces: Max 0.006632310 RMS 0.001637912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004858163 RMS 0.000712197 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 26 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 --- -0.13049 0.00118 0.00243 0.00542 0.01347 Eigenvalues --- 0.01613 0.01774 0.02000 0.02486 0.02537 Eigenvalues --- 0.03026 0.03162 0.03424 0.03498 0.03595 Eigenvalues --- 0.04038 0.04392 0.04768 0.04968 0.05271 Eigenvalues --- 0.05671 0.05858 0.06869 0.07455 0.07764 Eigenvalues --- 0.08960 0.09143 0.09326 0.09795 0.10532 Eigenvalues --- 0.10895 0.11660 0.13062 0.13560 0.14089 Eigenvalues --- 0.15296 0.17188 0.20650 0.21980 0.26137 Eigenvalues --- 0.27403 0.28752 0.28772 0.29353 0.29563 Eigenvalues --- 0.29689 0.29831 0.29968 0.30143 0.30306 Eigenvalues --- 0.30384 0.30528 0.31214 0.31399 0.32903 Eigenvalues --- 0.35515 0.36873 0.42418 0.46581 0.50987 Eigenvalues --- 0.61790 0.72301 0.89278 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 -0.59464 -0.57203 -0.20982 0.16181 0.16163 R23 D72 R13 D33 A27 1 -0.12290 -0.10478 0.10477 -0.09117 0.08864 RFO step: Lambda0=1.750013870D-05 Lambda=-1.51148900D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05794806 RMS(Int)= 0.00179336 Iteration 2 RMS(Cart)= 0.00223022 RMS(Int)= 0.00042729 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00042729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59838 -0.00165 0.00000 -0.01175 -0.01151 2.58688 R2 2.62670 0.00486 0.00000 0.00563 0.00591 2.63261 R3 2.02662 -0.00004 0.00000 0.00008 0.00008 2.02670 R4 4.22050 -0.00050 0.00000 -0.04364 -0.04361 4.17689 R5 2.03004 -0.00013 0.00000 0.00045 0.00045 2.03049 R6 2.87217 0.00040 0.00000 -0.00179 -0.00185 2.87032 R7 2.59075 -0.00027 0.00000 -0.00494 -0.00492 2.58583 R8 4.22255 0.00046 0.00000 0.01302 0.01288 4.23544 R9 2.02941 -0.00031 0.00000 -0.00046 -0.00046 2.02895 R10 2.86837 0.00032 0.00000 -0.00070 -0.00071 2.86767 R11 2.02526 0.00019 0.00000 0.00151 0.00151 2.02678 R12 2.01365 -0.00047 0.00000 -0.00244 -0.00244 2.01122 R13 2.58979 0.00078 0.00000 0.00030 -0.00001 2.58979 R14 2.80508 -0.00130 0.00000 -0.00577 -0.00591 2.79917 R15 2.01381 -0.00044 0.00000 -0.00043 -0.00043 2.01338 R16 2.79550 0.00076 0.00000 -0.00253 -0.00248 2.79302 R17 2.04408 -0.00019 0.00000 0.00010 0.00010 2.04418 R18 2.05135 -0.00011 0.00000 -0.00055 -0.00055 2.05080 R19 2.94080 -0.00011 0.00000 0.00851 0.00841 2.94921 R20 2.04427 0.00002 0.00000 0.00056 0.00056 2.04483 R21 2.05057 -0.00028 0.00000 -0.00050 -0.00050 2.05008 R22 2.62612 0.00303 0.00000 0.01019 0.01036 2.63649 R23 2.25523 -0.00179 0.00000 -0.00239 -0.00239 2.25284 R24 2.62582 0.00278 0.00000 0.00129 0.00135 2.62717 R25 2.24889 0.00273 0.00000 0.00483 0.00483 2.25372 A1 2.08449 -0.00055 0.00000 -0.00646 -0.00687 2.07762 A2 2.08208 0.00062 0.00000 0.01066 0.01082 2.09290 A3 2.09144 -0.00015 0.00000 -0.00719 -0.00702 2.08442 A4 1.68899 0.00035 0.00000 0.02679 0.02684 1.71583 A5 2.07488 -0.00022 0.00000 0.00106 0.00120 2.07607 A6 2.11633 0.00019 0.00000 -0.00236 -0.00307 2.11326 A7 1.73662 -0.00012 0.00000 -0.01349 -0.01315 1.72347 A8 1.61086 -0.00016 0.00000 0.00303 0.00256 1.61342 A9 2.03212 0.00000 0.00000 -0.00510 -0.00469 2.02743 A10 1.72207 -0.00047 0.00000 -0.00736 -0.00721 1.71487 A11 2.08803 -0.00009 0.00000 -0.00580 -0.00569 2.08234 A12 2.06235 0.00016 0.00000 0.02333 0.02275 2.08509 A13 1.70179 0.00032 0.00000 0.01549 0.01578 1.71756 A14 1.67181 -0.00015 0.00000 -0.02525 -0.02563 1.64618 A15 2.04880 0.00007 0.00000 -0.01028 -0.00988 2.03892 A16 2.06626 -0.00031 0.00000 0.00562 0.00500 2.07126 A17 2.08899 0.00024 0.00000 -0.00103 -0.00071 2.08829 A18 2.10453 0.00004 0.00000 -0.00606 -0.00579 2.09875 A19 1.53236 0.00013 0.00000 0.00834 0.00889 1.54125 A20 1.86290 0.00009 0.00000 0.01570 0.01446 1.87737 A21 1.70174 -0.00018 0.00000 -0.03365 -0.03305 1.66869 A22 2.21943 -0.00015 0.00000 -0.00196 -0.00204 2.21739 A23 2.09613 0.00012 0.00000 0.00737 0.00743 2.10356 A24 1.88847 0.00000 0.00000 -0.00253 -0.00248 1.88598 A25 1.88438 0.00027 0.00000 -0.00684 -0.00818 1.87619 A26 1.58106 -0.00011 0.00000 -0.00048 -0.00001 1.58105 A27 1.59713 -0.00004 0.00000 0.01957 0.02033 1.61746 A28 2.21565 -0.00048 0.00000 -0.00030 -0.00018 2.21547 A29 1.88393 0.00110 0.00000 0.00626 0.00614 1.89008 A30 2.11375 -0.00069 0.00000 -0.01065 -0.01065 2.10310 A31 1.94768 -0.00011 0.00000 -0.01308 -0.01241 1.93527 A32 1.84659 0.00018 0.00000 0.01026 0.01082 1.85741 A33 1.95984 0.00009 0.00000 0.00276 0.00052 1.96036 A34 1.86961 0.00004 0.00000 -0.00237 -0.00264 1.86698 A35 1.94220 -0.00024 0.00000 -0.00641 -0.00598 1.93623 A36 1.89221 0.00006 0.00000 0.01032 0.01102 1.90323 A37 1.94989 0.00062 0.00000 0.00814 0.00610 1.95599 A38 1.92498 -0.00014 0.00000 0.00058 0.00123 1.92621 A39 1.88598 -0.00026 0.00000 -0.01016 -0.00961 1.87636 A40 1.93833 -0.00017 0.00000 0.00348 0.00380 1.94213 A41 1.90223 -0.00024 0.00000 -0.00355 -0.00268 1.89955 A42 1.85929 0.00016 0.00000 0.00065 0.00033 1.85962 A43 1.85535 -0.00098 0.00000 -0.00795 -0.00820 1.84715 A44 2.29573 -0.00098 0.00000 0.00085 0.00097 2.29670 A45 2.13209 0.00196 0.00000 0.00712 0.00724 2.13933 A46 1.84963 0.00065 0.00000 0.00043 -0.00012 1.84951 A47 2.29634 -0.00132 0.00000 -0.00320 -0.00293 2.29341 A48 2.13720 0.00066 0.00000 0.00279 0.00306 2.14026 A49 1.93686 -0.00084 0.00000 -0.00179 -0.00203 1.93483 D1 -1.12359 -0.00004 0.00000 0.00216 0.00249 -1.12110 D2 -2.95258 -0.00005 0.00000 0.00157 0.00136 -2.95123 D3 0.56675 0.00003 0.00000 0.02206 0.02172 0.58847 D4 1.77849 -0.00046 0.00000 -0.01284 -0.01246 1.76603 D5 -0.05050 -0.00047 0.00000 -0.01343 -0.01360 -0.06410 D6 -2.81436 -0.00039 0.00000 0.00706 0.00677 -2.80759 D7 -0.04786 -0.00024 0.00000 0.01187 0.01206 -0.03580 D8 2.86444 -0.00036 0.00000 0.00403 0.00420 2.86864 D9 -2.94864 0.00007 0.00000 0.02447 0.02446 -2.92418 D10 -0.03634 -0.00005 0.00000 0.01663 0.01660 -0.01974 D11 -2.94878 0.00011 0.00000 -0.06140 -0.06145 -3.01023 D12 1.09522 0.00020 0.00000 -0.06522 -0.06545 1.02977 D13 -0.85307 0.00024 0.00000 -0.05395 -0.05388 -0.90694 D14 -0.83927 -0.00005 0.00000 -0.05638 -0.05634 -0.89561 D15 -3.07845 0.00004 0.00000 -0.06020 -0.06034 -3.13879 D16 1.25644 0.00008 0.00000 -0.04894 -0.04877 1.20768 D17 1.20772 -0.00010 0.00000 -0.06274 -0.06231 1.14542 D18 -1.03146 -0.00001 0.00000 -0.06656 -0.06631 -1.09777 D19 -2.97975 0.00003 0.00000 -0.05529 -0.05473 -3.03448 D20 -0.36803 -0.00038 0.00000 -0.09133 -0.09162 -0.45965 D21 -2.53282 -0.00050 0.00000 -0.10207 -0.10187 -2.63469 D22 1.72440 -0.00046 0.00000 -0.09736 -0.09747 1.62693 D23 1.36587 -0.00004 0.00000 -0.05821 -0.05886 1.30701 D24 -0.79892 -0.00016 0.00000 -0.06895 -0.06911 -0.86803 D25 -2.82489 -0.00012 0.00000 -0.06424 -0.06471 -2.88959 D26 -3.14066 -0.00025 0.00000 -0.07257 -0.07300 3.06953 D27 0.97774 -0.00037 0.00000 -0.08331 -0.08325 0.89449 D28 -1.04823 -0.00034 0.00000 -0.07860 -0.07885 -1.12708 D29 1.14041 0.00005 0.00000 -0.00642 -0.00680 1.13361 D30 -1.76977 0.00014 0.00000 0.00079 0.00040 -1.76937 D31 2.95227 0.00010 0.00000 0.00568 0.00576 2.95803 D32 0.04209 0.00019 0.00000 0.01288 0.01296 0.05505 D33 -0.62901 0.00046 0.00000 0.02109 0.02162 -0.60739 D34 2.74400 0.00055 0.00000 0.02830 0.02882 2.77282 D35 -0.86692 -0.00071 0.00000 -0.06145 -0.06128 -0.92821 D36 -3.12606 -0.00022 0.00000 -0.05900 -0.05883 3.09829 D37 1.04281 0.00048 0.00000 -0.04887 -0.04885 0.99396 D38 -2.98996 -0.00059 0.00000 -0.05760 -0.05762 -3.04758 D39 1.03408 -0.00009 0.00000 -0.05515 -0.05516 0.97892 D40 -1.08023 0.00060 0.00000 -0.04503 -0.04518 -1.12541 D41 1.22210 -0.00069 0.00000 -0.04477 -0.04498 1.17713 D42 -1.03704 -0.00019 0.00000 -0.04231 -0.04252 -1.07955 D43 3.13184 0.00051 0.00000 -0.03219 -0.03254 3.09930 D44 2.95484 -0.00072 0.00000 -0.11154 -0.11198 2.84285 D45 -1.30078 -0.00062 0.00000 -0.11508 -0.11526 -1.41603 D46 0.76027 -0.00038 0.00000 -0.09481 -0.09482 0.66545 D47 1.15599 -0.00012 0.00000 -0.09388 -0.09351 1.06248 D48 -3.09962 -0.00002 0.00000 -0.09742 -0.09678 3.08678 D49 -1.03858 0.00022 0.00000 -0.07715 -0.07634 -1.11492 D50 -0.61654 -0.00041 0.00000 -0.09559 -0.09572 -0.71225 D51 1.41103 -0.00032 0.00000 -0.09913 -0.09899 1.31205 D52 -2.81110 -0.00008 0.00000 -0.07887 -0.07855 -2.88965 D53 -0.13470 0.00052 0.00000 0.07484 0.07504 -0.05966 D54 1.69642 0.00035 0.00000 0.06811 0.06788 1.76431 D55 -1.83999 0.00005 0.00000 0.05324 0.05317 -1.78682 D56 -1.88404 0.00034 0.00000 0.05167 0.05211 -1.83193 D57 -0.05292 0.00017 0.00000 0.04494 0.04495 -0.00797 D58 2.69385 -0.00013 0.00000 0.03008 0.03024 2.72409 D59 1.68094 0.00036 0.00000 0.04255 0.04284 1.72379 D60 -2.77112 0.00019 0.00000 0.03581 0.03568 -2.73544 D61 -0.02435 -0.00011 0.00000 0.02095 0.02097 -0.00338 D62 1.86799 -0.00017 0.00000 -0.03843 -0.03915 1.82883 D63 -1.26896 0.00011 0.00000 -0.04271 -0.04332 -1.31228 D64 -2.81285 -0.00010 0.00000 -0.04726 -0.04726 -2.86011 D65 0.33339 0.00017 0.00000 -0.05154 -0.05142 0.28196 D66 -0.05937 -0.00020 0.00000 -0.04134 -0.04120 -0.10058 D67 3.08687 0.00008 0.00000 -0.04562 -0.04537 3.04150 D68 -1.81059 -0.00013 0.00000 0.00578 0.00656 -1.80402 D69 1.32544 -0.00046 0.00000 0.01052 0.01121 1.33665 D70 0.09956 0.00030 0.00000 0.00631 0.00612 0.10568 D71 -3.04760 -0.00003 0.00000 0.01105 0.01077 -3.03683 D72 2.87391 0.00005 0.00000 -0.00503 -0.00497 2.86894 D73 -0.27325 -0.00028 0.00000 -0.00028 -0.00033 -0.27357 D74 -0.25487 0.00017 0.00000 0.11787 0.11781 -0.13706 D75 1.90239 0.00032 0.00000 0.12709 0.12673 2.02913 D76 -2.33772 0.00026 0.00000 0.12776 0.12772 -2.21000 D77 -2.45242 0.00044 0.00000 0.13819 0.13848 -2.31393 D78 -0.29515 0.00058 0.00000 0.14741 0.14741 -0.14774 D79 1.74792 0.00053 0.00000 0.14808 0.14840 1.89631 D80 1.77897 0.00049 0.00000 0.13847 0.13844 1.91742 D81 -2.34694 0.00064 0.00000 0.14769 0.14737 -2.19958 D82 -0.30388 0.00058 0.00000 0.14836 0.14836 -0.15552 D83 -0.14107 -0.00027 0.00000 -0.03344 -0.03311 -0.17418 D84 3.00544 0.00003 0.00000 -0.03762 -0.03721 2.96823 D85 0.12613 0.00034 0.00000 0.04635 0.04616 0.17229 D86 -3.01959 0.00010 0.00000 0.05013 0.04985 -2.96973 Item Value Threshold Converged? Maximum Force 0.004858 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.240182 0.001800 NO RMS Displacement 0.057875 0.001200 NO Predicted change in Energy=-1.069326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.768411 1.996864 -0.223032 2 6 0 -4.461593 1.780089 0.122174 3 6 0 -5.457257 4.301627 0.260557 4 6 0 -6.274740 3.293764 -0.173438 5 1 0 -6.317489 1.236333 -0.742958 6 1 0 -7.197441 3.522462 -0.670054 7 6 0 -3.506397 2.941282 -1.497925 8 1 0 -2.566744 2.561170 -1.173455 9 6 0 -3.952952 4.233200 -1.399502 10 1 0 -3.431695 5.060292 -0.975991 11 1 0 -5.772936 5.321257 0.144460 12 1 0 -4.021694 0.821410 -0.082650 13 6 0 -4.438619 4.019988 1.349535 14 1 0 -3.682645 4.793126 1.379670 15 1 0 -4.975865 4.065423 2.291362 16 6 0 -3.787903 2.609167 1.201920 17 1 0 -2.725551 2.684829 1.010672 18 1 0 -3.895754 2.073878 2.139332 19 6 0 -4.984409 4.447769 -2.436108 20 6 0 -4.243553 2.283463 -2.601554 21 8 0 -5.200091 3.200314 -3.022483 22 8 0 -4.123552 1.205714 -3.097935 23 8 0 -5.570469 5.427862 -2.778423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368916 0.000000 3 C 2.375418 2.714525 0.000000 4 C 1.393118 2.380357 1.368363 0.000000 5 H 1.072481 2.118602 3.338123 2.135229 0.000000 6 H 2.137617 3.338915 2.121645 1.072524 2.450717 7 C 2.762967 2.210314 2.957812 3.089051 3.373287 8 H 3.387096 2.424705 3.666149 3.909727 4.001076 9 C 3.111459 2.931206 2.241297 2.788633 3.873409 10 H 3.925784 3.609208 2.491490 3.442036 4.796328 11 H 3.344647 3.776240 1.073675 2.112722 4.215525 12 H 2.110076 1.074491 3.780283 3.346191 2.424633 13 C 2.886926 2.554229 1.517504 2.493629 3.956944 14 H 3.839031 3.356552 2.154816 3.373305 4.909045 15 H 3.351006 3.192585 2.100405 2.890981 4.360137 16 C 2.515515 1.518908 2.556820 2.923122 3.473619 17 H 3.354745 2.149843 3.261736 3.790733 4.251514 18 H 3.015550 2.115517 3.306199 3.535053 3.856667 19 C 3.394010 3.732915 2.741704 2.848922 3.867451 20 C 2.839842 2.778421 3.706446 3.322977 2.975244 21 O 3.099711 3.528638 3.472373 3.046418 3.209678 22 O 3.405370 3.288355 4.758457 4.188108 3.218729 23 O 4.282633 4.790544 3.242934 3.440395 4.719117 6 7 8 9 10 6 H 0.000000 7 C 3.827134 0.000000 8 H 4.756139 1.064290 0.000000 9 C 3.400582 1.370456 2.183656 0.000000 10 H 4.079137 2.183620 2.651932 1.065435 0.000000 11 H 2.434813 3.674086 4.431100 2.622981 2.608624 12 H 4.210237 2.600460 2.516644 3.657750 4.371987 13 C 3.455051 3.184442 3.463746 2.799739 2.739378 14 H 4.262599 3.426506 3.570057 2.847873 2.384007 15 H 3.741683 4.216838 4.480133 3.833664 3.748308 16 C 3.995416 2.734723 2.671318 3.071176 3.298210 17 H 4.850182 2.639801 2.193381 3.116554 3.176207 18 H 4.570797 3.759472 3.602538 4.145997 4.340421 19 C 2.978700 2.309591 3.316421 1.478003 2.217666 20 C 3.740490 1.481257 2.219972 2.308864 3.318485 21 O 3.102758 2.293464 3.280538 2.292657 3.282510 22 O 4.550903 2.439899 2.822151 3.475550 4.454108 23 O 3.274570 3.476082 4.451540 2.438237 2.821032 11 12 13 14 15 11 H 0.000000 12 H 4.833948 0.000000 13 C 2.219439 3.529289 0.000000 14 H 2.484750 4.245923 1.081733 0.000000 15 H 2.611825 4.131585 1.085236 1.741594 0.000000 16 C 3.523352 2.213787 1.560652 2.193707 2.172284 17 H 4.121605 2.519458 2.198199 2.344591 2.934300 18 H 4.248388 2.553770 2.169291 2.831397 2.270684 19 C 2.836210 4.429002 3.848632 4.046482 4.742914 20 C 4.371247 2.920907 4.320263 4.739533 5.258544 21 O 3.854358 3.961114 4.512898 4.921244 5.388473 22 O 5.492840 3.041382 5.272512 5.754378 6.160267 23 O 2.931826 5.557454 4.505910 4.610478 5.283229 16 17 18 19 20 16 C 0.000000 17 H 1.082077 0.000000 18 H 1.084854 1.736810 0.000000 19 C 4.248215 4.482263 5.268318 0.000000 20 C 3.844492 3.938731 4.758245 2.293569 0.000000 21 O 4.493252 4.759770 5.441920 1.395170 1.390238 22 O 4.535536 4.585066 5.313621 3.419066 1.192618 23 O 5.192852 5.474945 6.183704 1.192152 3.417489 21 22 23 21 O 0.000000 22 O 2.267831 0.000000 23 O 2.271280 4.474616 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835877 -0.753150 1.414426 2 6 0 1.261772 -1.372060 0.270095 3 6 0 1.237766 1.340630 0.366962 4 6 0 0.802322 0.638883 1.457997 5 1 0 0.319079 -1.316511 2.166596 6 1 0 0.246141 1.132273 2.231003 7 6 0 -0.350757 -0.691993 -1.079997 8 1 0 0.041056 -1.343597 -1.824717 9 6 0 -0.332083 0.678305 -1.089167 10 1 0 0.084173 1.307934 -1.841131 11 1 0 1.061235 2.398549 0.317764 12 1 0 1.122454 -2.432744 0.169734 13 6 0 2.392422 0.800117 -0.456101 14 1 0 2.431539 1.277816 -1.425854 15 1 0 3.300291 1.076830 0.070149 16 6 0 2.341019 -0.752934 -0.601105 17 1 0 2.205831 -1.046606 -1.633758 18 1 0 3.292881 -1.165980 -0.284469 19 6 0 -1.432359 1.163026 -0.229555 20 6 0 -1.464605 -1.130209 -0.207396 21 8 0 -1.976340 0.026518 0.369554 22 8 0 -1.907427 -2.213499 0.022231 23 8 0 -1.847847 2.260524 -0.019568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366324 0.8982728 0.6758368 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.7131537078 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011674 -0.000345 0.002584 Ang= 1.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609867122 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002511848 -0.001568094 -0.000788312 2 6 0.004169752 -0.001405858 0.000783104 3 6 0.001211324 0.002241749 0.000899821 4 6 -0.002077907 0.001168742 -0.000315842 5 1 0.000367678 -0.000058112 -0.000010189 6 1 0.000371406 -0.000213351 -0.000004676 7 6 -0.000590365 -0.000956374 -0.000701254 8 1 0.000779268 0.000405340 -0.001085305 9 6 -0.000284310 0.000988085 0.001292548 10 1 -0.000224900 -0.000293646 0.000476561 11 1 -0.000002918 0.000165289 -0.000045931 12 1 -0.000064966 0.000067383 -0.000017294 13 6 0.001078346 -0.000546098 -0.000674989 14 1 -0.000098094 -0.000074563 -0.000218040 15 1 0.000546631 -0.000345613 0.000176187 16 6 -0.001110754 0.000562010 0.001702298 17 1 -0.000406349 0.000227948 0.000870275 18 1 -0.000741145 -0.000054597 -0.000028674 19 6 0.000710223 0.000089425 -0.001154231 20 6 0.001905438 -0.001290641 -0.000835254 21 8 -0.002087861 0.000888710 -0.002590986 22 8 -0.000668086 0.000953096 0.001455282 23 8 -0.000270563 -0.000950832 0.000814903 ------------------------------------------------------------------- Cartesian Forces: Max 0.004169752 RMS 0.001095626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002566269 RMS 0.000556822 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 25 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 --- -0.13055 -0.00002 0.00279 0.00991 0.01285 Eigenvalues --- 0.01608 0.01773 0.02003 0.02494 0.02535 Eigenvalues --- 0.02986 0.03170 0.03397 0.03510 0.03601 Eigenvalues --- 0.04034 0.04405 0.04765 0.04981 0.05263 Eigenvalues --- 0.05684 0.05875 0.06895 0.07490 0.07784 Eigenvalues --- 0.08998 0.09123 0.09332 0.09798 0.10594 Eigenvalues --- 0.10905 0.11667 0.13094 0.13583 0.14103 Eigenvalues --- 0.15303 0.17239 0.20719 0.22072 0.26029 Eigenvalues --- 0.27434 0.28729 0.28757 0.29374 0.29578 Eigenvalues --- 0.29706 0.29902 0.29968 0.30158 0.30298 Eigenvalues --- 0.30373 0.30581 0.31219 0.31488 0.32909 Eigenvalues --- 0.35657 0.36995 0.42488 0.46259 0.50901 Eigenvalues --- 0.61753 0.72367 0.89232 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.59066 0.57961 0.20801 -0.16226 -0.16098 R23 R13 D72 D33 A27 1 0.12263 -0.10504 0.10010 0.09362 -0.09212 RFO step: Lambda0=1.384744378D-07 Lambda=-1.60421376D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08593317 RMS(Int)= 0.00352233 Iteration 2 RMS(Cart)= 0.00490060 RMS(Int)= 0.00095092 Iteration 3 RMS(Cart)= 0.00001108 RMS(Int)= 0.00095088 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58688 0.00257 0.00000 0.00993 0.00951 2.59639 R2 2.63261 0.00166 0.00000 -0.00143 -0.00216 2.63046 R3 2.02670 -0.00014 0.00000 -0.00003 -0.00003 2.02667 R4 4.17689 0.00164 0.00000 0.19910 0.19889 4.37578 R5 2.03049 -0.00008 0.00000 -0.00189 -0.00189 2.02860 R6 2.87032 0.00094 0.00000 -0.00949 -0.00907 2.86125 R7 2.58583 0.00145 0.00000 0.01749 0.01720 2.60303 R8 4.23544 0.00004 0.00000 -0.12015 -0.12062 4.11481 R9 2.02895 0.00016 0.00000 0.00218 0.00218 2.03113 R10 2.86767 0.00067 0.00000 -0.00239 -0.00139 2.86628 R11 2.02678 -0.00036 0.00000 -0.00134 -0.00134 2.02544 R12 2.01122 0.00021 0.00000 0.00275 0.00275 2.01397 R13 2.58979 0.00063 0.00000 0.00063 -0.00081 2.58898 R14 2.79917 0.00037 0.00000 -0.01088 -0.01104 2.78813 R15 2.01338 -0.00015 0.00000 0.00017 0.00017 2.01355 R16 2.79302 0.00105 0.00000 0.01807 0.01806 2.81108 R17 2.04418 -0.00013 0.00000 0.00053 0.00053 2.04471 R18 2.05080 -0.00013 0.00000 -0.00113 -0.00113 2.04967 R19 2.94921 -0.00058 0.00000 0.00232 0.00418 2.95339 R20 2.04483 -0.00054 0.00000 -0.00187 -0.00187 2.04296 R21 2.05008 0.00008 0.00000 0.00158 0.00158 2.05166 R22 2.63649 0.00075 0.00000 -0.01215 -0.01188 2.62461 R23 2.25284 -0.00088 0.00000 0.00100 0.00100 2.25384 R24 2.62717 0.00214 0.00000 0.02246 0.02264 2.64981 R25 2.25372 -0.00153 0.00000 -0.00965 -0.00965 2.24407 A1 2.07762 -0.00030 0.00000 0.00596 0.00530 2.08292 A2 2.09290 -0.00016 0.00000 -0.01581 -0.01566 2.07724 A3 2.08442 0.00046 0.00000 0.01530 0.01550 2.09992 A4 1.71583 -0.00072 0.00000 -0.03166 -0.03057 1.68525 A5 2.07607 0.00001 0.00000 0.00362 0.00288 2.07895 A6 2.11326 -0.00061 0.00000 -0.01605 -0.01719 2.09606 A7 1.72347 0.00011 0.00000 -0.00938 -0.00924 1.71423 A8 1.61342 0.00099 0.00000 0.01887 0.01686 1.63028 A9 2.02743 0.00047 0.00000 0.02137 0.02311 2.05055 A10 1.71487 -0.00048 0.00000 0.00883 0.00949 1.72435 A11 2.08234 -0.00013 0.00000 0.00191 0.00154 2.08388 A12 2.08509 -0.00021 0.00000 0.00219 0.00084 2.08593 A13 1.71756 0.00000 0.00000 -0.01961 -0.01910 1.69847 A14 1.64618 0.00057 0.00000 0.02818 0.02682 1.67300 A15 2.03892 0.00031 0.00000 -0.01136 -0.00975 2.02917 A16 2.07126 -0.00015 0.00000 -0.00195 -0.00250 2.06876 A17 2.08829 -0.00007 0.00000 -0.01712 -0.01699 2.07130 A18 2.09875 0.00019 0.00000 0.01382 0.01392 2.11267 A19 1.54125 0.00027 0.00000 0.02797 0.02902 1.57027 A20 1.87737 -0.00043 0.00000 -0.02481 -0.02705 1.85031 A21 1.66869 0.00047 0.00000 -0.04639 -0.04537 1.62332 A22 2.21739 -0.00033 0.00000 0.00638 0.00526 2.22265 A23 2.10356 0.00005 0.00000 -0.00497 -0.00474 2.09882 A24 1.88598 0.00016 0.00000 0.01332 0.01359 1.89958 A25 1.87619 0.00078 0.00000 0.02845 0.02592 1.90211 A26 1.58105 -0.00063 0.00000 -0.05654 -0.05546 1.52559 A27 1.61746 0.00022 0.00000 0.04400 0.04529 1.66274 A28 2.21547 -0.00020 0.00000 0.00834 0.00757 2.22304 A29 1.89008 -0.00037 0.00000 -0.01441 -0.01413 1.87595 A30 2.10310 0.00048 0.00000 0.00349 0.00414 2.10724 A31 1.93527 0.00003 0.00000 -0.00279 -0.00165 1.93361 A32 1.85741 -0.00008 0.00000 0.00164 0.00227 1.85968 A33 1.96036 0.00058 0.00000 0.01172 0.00878 1.96914 A34 1.86698 0.00012 0.00000 -0.00655 -0.00700 1.85997 A35 1.93623 -0.00029 0.00000 0.00109 0.00192 1.93815 A36 1.90323 -0.00037 0.00000 -0.00614 -0.00530 1.89793 A37 1.95599 0.00042 0.00000 0.00595 0.00240 1.95839 A38 1.92621 0.00017 0.00000 0.00935 0.01029 1.93650 A39 1.87636 -0.00012 0.00000 -0.01469 -0.01345 1.86292 A40 1.94213 -0.00078 0.00000 -0.00376 -0.00246 1.93967 A41 1.89955 0.00019 0.00000 0.00196 0.00267 1.90223 A42 1.85962 0.00012 0.00000 0.00036 -0.00015 1.85947 A43 1.84715 0.00092 0.00000 0.01351 0.01297 1.86012 A44 2.29670 -0.00036 0.00000 -0.00905 -0.00883 2.28787 A45 2.13933 -0.00056 0.00000 -0.00447 -0.00425 2.13508 A46 1.84951 0.00056 0.00000 0.00153 0.00078 1.85029 A47 2.29341 -0.00052 0.00000 0.01209 0.01245 2.30586 A48 2.14026 -0.00004 0.00000 -0.01362 -0.01326 2.12700 A49 1.93483 -0.00125 0.00000 -0.00557 -0.00591 1.92892 D1 -1.12110 -0.00036 0.00000 -0.00092 0.00012 -1.12098 D2 -2.95123 -0.00005 0.00000 0.02842 0.02869 -2.92254 D3 0.58847 0.00022 0.00000 -0.00208 -0.00244 0.58603 D4 1.76603 -0.00031 0.00000 0.02541 0.02607 1.79210 D5 -0.06410 0.00000 0.00000 0.05475 0.05464 -0.00946 D6 -2.80759 0.00027 0.00000 0.02424 0.02351 -2.78408 D7 -0.03580 0.00011 0.00000 0.06781 0.06773 0.03193 D8 2.86864 0.00002 0.00000 0.04511 0.04519 2.91383 D9 -2.92418 0.00016 0.00000 0.04621 0.04606 -2.87812 D10 -0.01974 0.00007 0.00000 0.02351 0.02352 0.00378 D11 -3.01023 0.00012 0.00000 -0.07357 -0.07343 -3.08366 D12 1.02977 0.00045 0.00000 -0.08575 -0.08390 0.94588 D13 -0.90694 0.00021 0.00000 -0.07696 -0.07713 -0.98407 D14 -0.89561 -0.00004 0.00000 -0.08075 -0.08038 -0.97599 D15 -3.13879 0.00030 0.00000 -0.09292 -0.09085 3.05355 D16 1.20768 0.00006 0.00000 -0.08413 -0.08408 1.12360 D17 1.14542 0.00065 0.00000 -0.05647 -0.05477 1.09065 D18 -1.09777 0.00099 0.00000 -0.06865 -0.06523 -1.16300 D19 -3.03448 0.00074 0.00000 -0.05986 -0.05846 -3.09295 D20 -0.45965 -0.00072 0.00000 -0.10655 -0.10612 -0.56576 D21 -2.63469 -0.00014 0.00000 -0.11300 -0.11247 -2.74716 D22 1.62693 -0.00031 0.00000 -0.11008 -0.11006 1.51688 D23 1.30701 -0.00105 0.00000 -0.13473 -0.13444 1.17257 D24 -0.86803 -0.00048 0.00000 -0.14118 -0.14080 -1.00883 D25 -2.88959 -0.00064 0.00000 -0.13827 -0.13838 -3.02798 D26 3.06953 -0.00037 0.00000 -0.13270 -0.13255 2.93698 D27 0.89449 0.00021 0.00000 -0.13914 -0.13891 0.75558 D28 -1.12708 0.00005 0.00000 -0.13623 -0.13650 -1.26357 D29 1.13361 0.00022 0.00000 0.01753 0.01652 1.15013 D30 -1.76937 0.00035 0.00000 0.04470 0.04399 -1.72538 D31 2.95803 -0.00011 0.00000 0.00033 0.00021 2.95824 D32 0.05505 0.00002 0.00000 0.02750 0.02768 0.08273 D33 -0.60739 -0.00011 0.00000 -0.02138 -0.02103 -0.62842 D34 2.77282 0.00002 0.00000 0.00579 0.00644 2.77926 D35 -0.92821 -0.00045 0.00000 -0.09174 -0.09370 -1.02191 D36 3.09829 -0.00018 0.00000 -0.08498 -0.08547 3.01282 D37 0.99396 -0.00063 0.00000 -0.08681 -0.08667 0.90730 D38 -3.04758 -0.00019 0.00000 -0.09094 -0.09274 -3.14032 D39 0.97892 0.00008 0.00000 -0.08418 -0.08452 0.89440 D40 -1.12541 -0.00038 0.00000 -0.08601 -0.08572 -1.21112 D41 1.17713 -0.00063 0.00000 -0.08195 -0.08489 1.09224 D42 -1.07955 -0.00036 0.00000 -0.07519 -0.07666 -1.15622 D43 3.09930 -0.00081 0.00000 -0.07701 -0.07786 3.02144 D44 2.84285 0.00008 0.00000 -0.08081 -0.08102 2.76184 D45 -1.41603 0.00019 0.00000 -0.08909 -0.08889 -1.50492 D46 0.66545 0.00001 0.00000 -0.08889 -0.08890 0.57655 D47 1.06248 0.00035 0.00000 -0.10826 -0.10840 0.95408 D48 3.08678 0.00045 0.00000 -0.11655 -0.11627 2.97051 D49 -1.11492 0.00028 0.00000 -0.11634 -0.11628 -1.23120 D50 -0.71225 -0.00002 0.00000 -0.09893 -0.09902 -0.81127 D51 1.31205 0.00009 0.00000 -0.10721 -0.10689 1.20516 D52 -2.88965 -0.00009 0.00000 -0.10701 -0.10690 -2.99656 D53 -0.05966 -0.00017 0.00000 0.09740 0.09754 0.03789 D54 1.76431 -0.00046 0.00000 0.04954 0.04838 1.81268 D55 -1.78682 -0.00058 0.00000 0.04268 0.04218 -1.74465 D56 -1.83193 -0.00001 0.00000 0.07757 0.07889 -1.75304 D57 -0.00797 -0.00030 0.00000 0.02971 0.02973 0.02176 D58 2.72409 -0.00042 0.00000 0.02285 0.02353 2.74762 D59 1.72379 0.00025 0.00000 0.04058 0.04117 1.76495 D60 -2.73544 -0.00004 0.00000 -0.00728 -0.00800 -2.74343 D61 -0.00338 -0.00017 0.00000 -0.01414 -0.01420 -0.01758 D62 1.82883 -0.00009 0.00000 -0.00423 -0.00596 1.82288 D63 -1.31228 0.00017 0.00000 0.00359 0.00211 -1.31016 D64 -2.86011 0.00051 0.00000 0.00037 0.00065 -2.85946 D65 0.28196 0.00077 0.00000 0.00819 0.00872 0.29069 D66 -0.10058 0.00016 0.00000 0.03730 0.03763 -0.06295 D67 3.04150 0.00042 0.00000 0.04512 0.04570 3.08720 D68 -1.80402 -0.00068 0.00000 -0.05637 -0.05461 -1.85863 D69 1.33665 -0.00091 0.00000 -0.07163 -0.06996 1.26669 D70 0.10568 0.00018 0.00000 -0.01228 -0.01285 0.09283 D71 -3.03683 -0.00005 0.00000 -0.02754 -0.02821 -3.06504 D72 2.86894 -0.00011 0.00000 -0.01689 -0.01721 2.85173 D73 -0.27357 -0.00034 0.00000 -0.03214 -0.03256 -0.30614 D74 -0.13706 0.00054 0.00000 0.13888 0.13928 0.00222 D75 2.02913 0.00049 0.00000 0.15273 0.15274 2.18187 D76 -2.21000 0.00030 0.00000 0.15219 0.15276 -2.05724 D77 -2.31393 0.00029 0.00000 0.13293 0.13333 -2.18061 D78 -0.14774 0.00024 0.00000 0.14678 0.14679 -0.00096 D79 1.89631 0.00005 0.00000 0.14623 0.14681 2.04312 D80 1.91742 0.00055 0.00000 0.14405 0.14397 2.06139 D81 -2.19958 0.00050 0.00000 0.15790 0.15743 -2.04215 D82 -0.15552 0.00031 0.00000 0.15735 0.15745 0.00193 D83 -0.17418 0.00008 0.00000 0.03798 0.03846 -0.13572 D84 2.96823 0.00028 0.00000 0.05152 0.05216 3.02040 D85 0.17229 -0.00019 0.00000 -0.04717 -0.04751 0.12477 D86 -2.96973 -0.00043 0.00000 -0.05413 -0.05455 -3.02429 Item Value Threshold Converged? Maximum Force 0.002566 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.368338 0.001800 NO RMS Displacement 0.085574 0.001200 NO Predicted change in Energy=-1.353958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.780409 2.016947 -0.236476 2 6 0 -4.483476 1.753170 0.132471 3 6 0 -5.401937 4.313888 0.261011 4 6 0 -6.261239 3.320655 -0.154320 5 1 0 -6.330150 1.270137 -0.775217 6 1 0 -7.188978 3.557981 -0.635743 7 6 0 -3.474838 3.021953 -1.521211 8 1 0 -2.516803 2.699879 -1.183193 9 6 0 -4.014408 4.276913 -1.416712 10 1 0 -3.558975 5.143794 -0.996662 11 1 0 -5.700474 5.342322 0.169062 12 1 0 -4.051990 0.802829 -0.118633 13 6 0 -4.365648 4.008464 1.325629 14 1 0 -3.548926 4.716789 1.280963 15 1 0 -4.852868 4.158141 2.283050 16 6 0 -3.838589 2.538863 1.254670 17 1 0 -2.760801 2.514767 1.173790 18 1 0 -4.090670 2.028130 2.178970 19 6 0 -5.063312 4.401052 -2.464195 20 6 0 -4.162926 2.296369 -2.606064 21 8 0 -5.174079 3.153216 -3.063894 22 8 0 -3.996192 1.217449 -3.073300 23 8 0 -5.740070 5.327576 -2.789825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373949 0.000000 3 C 2.380478 2.723485 0.000000 4 C 1.391978 2.387404 1.377466 0.000000 5 H 1.072465 2.113628 3.346605 2.143568 0.000000 6 H 2.125621 3.341741 2.137541 1.071817 2.447706 7 C 2.824223 2.315561 2.925598 3.117956 3.431934 8 H 3.466092 2.548535 3.607596 3.932525 4.092948 9 C 3.101477 2.998210 2.177465 2.748875 3.849009 10 H 3.910220 3.691337 2.380544 3.366840 4.767983 11 H 3.350966 3.790044 1.074828 2.122775 4.227392 12 H 2.115514 1.073490 3.780743 3.349851 2.416504 13 C 2.899631 2.554185 1.516770 2.501319 3.971304 14 H 3.817235 3.312922 2.153202 3.371330 4.882877 15 H 3.434102 3.247357 2.101041 2.936948 4.458242 16 C 2.503314 1.514109 2.565566 2.909585 3.455139 17 H 3.369675 2.152205 3.323492 3.829674 4.252997 18 H 2.947833 2.101918 3.259245 3.438929 3.783787 19 C 3.340795 3.753686 2.747546 2.817412 3.776261 20 C 2.882580 2.810229 3.718285 3.385724 3.016954 21 O 3.106933 3.557219 3.529032 3.110559 3.181278 22 O 3.445315 3.286550 4.762529 4.251395 3.275870 23 O 4.181086 4.784895 3.232568 3.353392 4.568331 6 7 8 9 10 6 H 0.000000 7 C 3.855674 0.000000 8 H 4.781764 1.065748 0.000000 9 C 3.347338 1.370029 2.187324 0.000000 10 H 3.977687 2.187336 2.663388 1.065525 0.000000 11 H 2.459112 3.632436 4.352799 2.548057 2.446292 12 H 4.207013 2.687906 2.662496 3.708864 4.456228 13 C 3.467147 3.141853 3.380060 2.777745 2.707902 14 H 4.273941 3.275689 3.347427 2.772654 2.317328 15 H 3.786416 4.202653 4.427027 3.795439 3.660899 16 C 3.979619 2.840987 2.777809 3.191866 3.454322 17 H 4.896065 2.833746 2.376798 3.374520 3.501389 18 H 4.456743 3.880499 3.772591 4.241670 4.480479 19 C 2.927877 2.305295 3.319588 1.487559 2.228979 20 C 3.825025 1.475413 2.212940 2.314987 3.326072 21 O 3.181127 2.298809 3.286893 2.306673 3.293085 22 O 4.649049 2.436601 2.821116 3.479214 4.463156 23 O 3.141795 3.472256 4.458196 2.442795 2.829556 11 12 13 14 15 11 H 0.000000 12 H 4.838105 0.000000 13 C 2.213275 3.529924 0.000000 14 H 2.501354 4.187006 1.082014 0.000000 15 H 2.567034 4.203285 1.084639 1.736816 0.000000 16 C 3.536176 2.223807 1.562866 2.197261 2.169882 17 H 4.200741 2.503649 2.197662 2.341267 2.882340 18 H 4.197030 2.604196 2.173827 2.885964 2.264669 19 C 2.868101 4.412668 3.873451 4.052068 4.758111 20 C 4.398091 2.903494 4.293084 4.620000 5.276897 21 O 3.939706 3.931661 4.544548 4.895269 5.450032 22 O 5.516526 2.984138 5.222723 5.604019 6.170255 23 O 2.959189 5.518896 4.534982 4.663206 5.280981 16 17 18 19 20 16 C 0.000000 17 H 1.081087 0.000000 18 H 1.085690 1.736592 0.000000 19 C 4.335626 4.700485 5.304316 0.000000 20 C 3.881915 4.037443 4.793091 2.293580 0.000000 21 O 4.561903 4.918282 5.470577 1.388886 1.402221 22 O 4.527947 4.609447 5.315305 3.412489 1.187509 23 O 5.267874 5.700718 6.188359 1.192679 3.421895 21 22 23 21 O 0.000000 22 O 2.265987 0.000000 23 O 2.263471 4.473769 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825570 -0.639074 1.455407 2 6 0 1.289941 -1.348987 0.374612 3 6 0 1.226458 1.370632 0.244191 4 6 0 0.809061 0.751776 1.401865 5 1 0 0.292212 -1.157452 2.228061 6 1 0 0.257595 1.288693 2.147785 7 6 0 -0.359377 -0.682721 -1.107840 8 1 0 0.055506 -1.319683 -1.854814 9 6 0 -0.354850 0.687151 -1.087602 10 1 0 0.047958 1.343516 -1.823995 11 1 0 1.062379 2.425728 0.121284 12 1 0 1.116592 -2.407508 0.331419 13 6 0 2.369617 0.771861 -0.552837 14 1 0 2.340632 1.110937 -1.579940 15 1 0 3.284841 1.164555 -0.123189 16 6 0 2.408847 -0.788711 -0.477834 17 1 0 2.398465 -1.226845 -1.466105 18 1 0 3.340362 -1.096748 -0.012951 19 6 0 -1.472336 1.124826 -0.208685 20 6 0 -1.446946 -1.168438 -0.237140 21 8 0 -2.012368 -0.026905 0.348885 22 8 0 -1.845967 -2.260424 0.004783 23 8 0 -1.888222 2.212944 0.047285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2376157 0.8903290 0.6704041 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7735704799 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.014078 0.000575 -0.008273 Ang= 1.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609423769 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008401535 -0.008090313 0.002330527 2 6 -0.004758479 0.002933132 -0.004228751 3 6 -0.006795198 -0.002713013 0.000543469 4 6 0.001684455 0.004121650 0.000308255 5 1 -0.001228130 0.001772143 -0.000895679 6 1 0.000257269 0.002629272 0.000279831 7 6 0.001643287 -0.001003414 0.003659421 8 1 -0.001140047 0.000082393 0.001484274 9 6 -0.001003245 -0.003028591 -0.002713945 10 1 0.001661046 -0.000145454 -0.002289127 11 1 -0.000996043 -0.000817839 0.000083051 12 1 0.000320293 -0.000178803 0.000957834 13 6 0.001263836 -0.000329559 0.001121394 14 1 0.000323727 -0.000104925 -0.000634959 15 1 0.000142056 -0.000256027 0.000281938 16 6 0.000373744 0.000903085 -0.000825031 17 1 0.000355652 0.000208724 -0.000654471 18 1 -0.000332465 0.000695494 -0.000064401 19 6 -0.002035905 0.002797893 -0.001385895 20 6 -0.004734467 0.008125345 0.000923465 21 8 0.002644468 -0.000566963 0.002849865 22 8 0.002614446 -0.007272977 -0.002325579 23 8 0.001338165 0.000238746 0.001194514 ------------------------------------------------------------------- Cartesian Forces: Max 0.008401535 RMS 0.002743280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007890021 RMS 0.001231797 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 17 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 --- -0.13011 -0.00200 0.00320 0.00971 0.01534 Eigenvalues --- 0.01606 0.01780 0.02001 0.02006 0.02561 Eigenvalues --- 0.02999 0.03183 0.03376 0.03502 0.03580 Eigenvalues --- 0.04033 0.04419 0.04741 0.04968 0.05220 Eigenvalues --- 0.05676 0.05915 0.06882 0.07349 0.07801 Eigenvalues --- 0.09010 0.09136 0.09332 0.09803 0.10579 Eigenvalues --- 0.10909 0.11641 0.13100 0.13634 0.14099 Eigenvalues --- 0.15296 0.17245 0.20803 0.22127 0.26143 Eigenvalues --- 0.27438 0.28748 0.28758 0.29382 0.29585 Eigenvalues --- 0.29705 0.29912 0.29986 0.30161 0.30313 Eigenvalues --- 0.30385 0.30597 0.31249 0.31495 0.32986 Eigenvalues --- 0.35723 0.37073 0.42530 0.46462 0.50990 Eigenvalues --- 0.61847 0.72321 0.89306 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 -0.59237 -0.57566 -0.20942 0.16599 0.16383 R23 R13 D72 A27 D33 1 -0.12190 0.10657 -0.09890 0.09503 -0.09432 RFO step: Lambda0=9.357297573D-05 Lambda=-3.99973127D-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)= 0.05173909 RMS(Int)= 0.00200179 Iteration 2 RMS(Cart)= 0.00237641 RMS(Int)= 0.00064307 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00064306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59639 -0.00484 0.00000 -0.01631 -0.01584 2.58054 R2 2.63046 0.00493 0.00000 0.01886 0.01907 2.64953 R3 2.02667 -0.00015 0.00000 -0.00253 -0.00253 2.02414 R4 4.37578 -0.00314 0.00000 -0.20009 -0.19951 4.17627 R5 2.02860 0.00006 0.00000 0.00096 0.00096 2.02956 R6 2.86125 -0.00006 0.00000 0.00383 0.00360 2.86485 R7 2.60303 -0.00503 0.00000 -0.02493 -0.02521 2.57783 R8 4.11481 0.00242 0.00000 0.12299 0.12257 4.23738 R9 2.03113 -0.00051 0.00000 -0.00067 -0.00067 2.03046 R10 2.86628 0.00079 0.00000 -0.00394 -0.00408 2.86220 R11 2.02544 0.00023 0.00000 0.00160 0.00160 2.02704 R12 2.01397 -0.00058 0.00000 -0.00149 -0.00149 2.01248 R13 2.58898 -0.00110 0.00000 -0.00589 -0.00569 2.58329 R14 2.78813 -0.00009 0.00000 0.01153 0.01146 2.79959 R15 2.01355 -0.00031 0.00000 -0.00063 -0.00063 2.01293 R16 2.81108 -0.00121 0.00000 -0.02111 -0.02108 2.78999 R17 2.04471 0.00020 0.00000 -0.00013 -0.00013 2.04458 R18 2.04967 0.00015 0.00000 0.00105 0.00105 2.05072 R19 2.95339 -0.00144 0.00000 0.00316 0.00272 2.95611 R20 2.04296 0.00040 0.00000 0.00238 0.00238 2.04533 R21 2.05166 -0.00030 0.00000 -0.00170 -0.00170 2.04996 R22 2.62461 -0.00006 0.00000 0.01308 0.01319 2.63780 R23 2.25384 -0.00090 0.00000 -0.00345 -0.00345 2.25038 R24 2.64981 -0.00124 0.00000 -0.02381 -0.02380 2.62602 R25 2.24407 0.00789 0.00000 0.01116 0.01116 2.25522 A1 2.08292 -0.00066 0.00000 -0.01903 -0.01918 2.06374 A2 2.07724 0.00233 0.00000 0.04491 0.04418 2.12142 A3 2.09992 -0.00172 0.00000 -0.03521 -0.03511 2.06481 A4 1.68525 0.00076 0.00000 0.02802 0.02858 1.71383 A5 2.07895 0.00005 0.00000 0.00907 0.00844 2.08738 A6 2.09606 0.00051 0.00000 -0.01030 -0.01181 2.08425 A7 1.71423 0.00009 0.00000 -0.00125 -0.00110 1.71313 A8 1.63028 -0.00118 0.00000 0.02861 0.02832 1.65860 A9 2.05055 -0.00045 0.00000 -0.01902 -0.01877 2.03177 A10 1.72435 -0.00005 0.00000 -0.02351 -0.02240 1.70196 A11 2.08388 -0.00031 0.00000 -0.01265 -0.01269 2.07119 A12 2.08593 0.00051 0.00000 0.03457 0.03232 2.11825 A13 1.69847 0.00069 0.00000 0.03540 0.03571 1.73418 A14 1.67300 -0.00108 0.00000 -0.06447 -0.06440 1.60860 A15 2.02917 -0.00001 0.00000 0.00093 0.00156 2.03073 A16 2.06876 0.00028 0.00000 0.01489 0.01429 2.08305 A17 2.07130 0.00244 0.00000 0.03204 0.03222 2.10352 A18 2.11267 -0.00269 0.00000 -0.05208 -0.05171 2.06096 A19 1.57027 -0.00070 0.00000 -0.00067 -0.00042 1.56985 A20 1.85031 0.00141 0.00000 0.04804 0.04800 1.89831 A21 1.62332 -0.00056 0.00000 -0.01730 -0.01706 1.60626 A22 2.22265 0.00008 0.00000 -0.00990 -0.01041 2.21224 A23 2.09882 0.00075 0.00000 0.00829 0.00810 2.10691 A24 1.89958 -0.00085 0.00000 -0.00983 -0.00971 1.88986 A25 1.90211 -0.00129 0.00000 -0.04284 -0.04346 1.85866 A26 1.52559 0.00141 0.00000 0.05947 0.05965 1.58523 A27 1.66274 -0.00020 0.00000 0.00702 0.00765 1.67039 A28 2.22304 -0.00078 0.00000 -0.01615 -0.01559 2.20745 A29 1.87595 0.00170 0.00000 0.01422 0.01413 1.89008 A30 2.10724 -0.00101 0.00000 -0.01049 -0.01132 2.09593 A31 1.93361 -0.00006 0.00000 -0.00560 -0.00492 1.92869 A32 1.85968 0.00051 0.00000 0.01631 0.01729 1.87697 A33 1.96914 -0.00050 0.00000 -0.01545 -0.01811 1.95103 A34 1.85997 0.00011 0.00000 -0.00467 -0.00508 1.85489 A35 1.93815 0.00029 0.00000 0.00436 0.00458 1.94273 A36 1.89793 -0.00031 0.00000 0.00644 0.00773 1.90566 A37 1.95839 0.00067 0.00000 0.01021 0.00701 1.96540 A38 1.93650 -0.00052 0.00000 -0.00426 -0.00303 1.93346 A39 1.86292 0.00022 0.00000 -0.00615 -0.00541 1.85751 A40 1.93967 0.00012 0.00000 0.00061 0.00101 1.94068 A41 1.90223 -0.00092 0.00000 -0.00612 -0.00461 1.89761 A42 1.85947 0.00040 0.00000 0.00508 0.00457 1.86405 A43 1.86012 -0.00172 0.00000 -0.01045 -0.01046 1.84966 A44 2.28787 -0.00090 0.00000 0.00619 0.00615 2.29403 A45 2.13508 0.00261 0.00000 0.00445 0.00442 2.13949 A46 1.85029 -0.00038 0.00000 -0.00121 -0.00135 1.84894 A47 2.30586 -0.00166 0.00000 -0.01909 -0.01902 2.28684 A48 2.12700 0.00205 0.00000 0.02027 0.02034 2.14734 A49 1.92892 0.00123 0.00000 0.00781 0.00785 1.93677 D1 -1.12098 0.00015 0.00000 -0.02590 -0.02605 -1.14703 D2 -2.92254 -0.00043 0.00000 -0.04348 -0.04450 -2.96703 D3 0.58603 -0.00068 0.00000 0.02246 0.02171 0.60774 D4 1.79210 -0.00030 0.00000 -0.07596 -0.07629 1.71580 D5 -0.00946 -0.00088 0.00000 -0.09353 -0.09474 -0.10420 D6 -2.78408 -0.00113 0.00000 -0.02760 -0.02854 -2.81262 D7 0.03193 -0.00015 0.00000 0.00018 0.00077 0.03270 D8 2.91383 -0.00046 0.00000 -0.02925 -0.02858 2.88525 D9 -2.87812 -0.00024 0.00000 0.04020 0.03883 -2.83929 D10 0.00378 -0.00054 0.00000 0.01076 0.00948 0.01325 D11 -3.08366 -0.00018 0.00000 -0.00094 -0.00068 -3.08434 D12 0.94588 -0.00034 0.00000 -0.00133 -0.00148 0.94440 D13 -0.98407 0.00051 0.00000 0.00680 0.00698 -0.97709 D14 -0.97599 0.00007 0.00000 0.01479 0.01487 -0.96112 D15 3.05355 -0.00008 0.00000 0.01440 0.01407 3.06762 D16 1.12360 0.00076 0.00000 0.02253 0.02252 1.14612 D17 1.09065 -0.00061 0.00000 0.00081 0.00122 1.09187 D18 -1.16300 -0.00076 0.00000 0.00042 0.00042 -1.16258 D19 -3.09295 0.00008 0.00000 0.00855 0.00887 -3.08407 D20 -0.56576 0.00055 0.00000 -0.10657 -0.10731 -0.67307 D21 -2.74716 0.00028 0.00000 -0.11178 -0.11159 -2.85875 D22 1.51688 -0.00005 0.00000 -0.11211 -0.11240 1.40448 D23 1.17257 0.00081 0.00000 -0.05840 -0.05925 1.11332 D24 -1.00883 0.00054 0.00000 -0.06362 -0.06353 -1.07236 D25 -3.02798 0.00021 0.00000 -0.06394 -0.06434 -3.09232 D26 2.93698 0.00020 0.00000 -0.04742 -0.04871 2.88826 D27 0.75558 -0.00007 0.00000 -0.05264 -0.05300 0.70258 D28 -1.26357 -0.00040 0.00000 -0.05296 -0.05381 -1.31738 D29 1.15013 -0.00037 0.00000 -0.03490 -0.03499 1.11514 D30 -1.72538 -0.00086 0.00000 -0.01803 -0.01904 -1.74442 D31 2.95824 0.00033 0.00000 -0.01119 -0.01018 2.94806 D32 0.08273 -0.00016 0.00000 0.00569 0.00577 0.08850 D33 -0.62842 0.00079 0.00000 0.04609 0.04737 -0.58104 D34 2.77926 0.00030 0.00000 0.06296 0.06332 2.84258 D35 -1.02191 -0.00033 0.00000 0.00160 0.00123 -1.02068 D36 3.01282 0.00023 0.00000 0.00432 0.00458 3.01740 D37 0.90730 0.00114 0.00000 0.01006 0.00956 0.91685 D38 -3.14032 -0.00017 0.00000 0.01133 0.01110 -3.12923 D39 0.89440 0.00038 0.00000 0.01405 0.01445 0.90885 D40 -1.21112 0.00129 0.00000 0.01979 0.01943 -1.19170 D41 1.09224 -0.00007 0.00000 0.01668 0.01694 1.10918 D42 -1.15622 0.00048 0.00000 0.01941 0.02029 -1.13593 D43 3.02144 0.00139 0.00000 0.02515 0.02527 3.04671 D44 2.76184 -0.00068 0.00000 -0.13996 -0.14065 2.62119 D45 -1.50492 -0.00029 0.00000 -0.13918 -0.13949 -1.64441 D46 0.57655 -0.00064 0.00000 -0.12959 -0.12942 0.44713 D47 0.95408 -0.00010 0.00000 -0.08158 -0.08095 0.87313 D48 2.97051 0.00029 0.00000 -0.08080 -0.07979 2.89072 D49 -1.23120 -0.00005 0.00000 -0.07121 -0.06972 -1.30093 D50 -0.81127 -0.00032 0.00000 -0.08817 -0.08814 -0.89941 D51 1.20516 0.00007 0.00000 -0.08739 -0.08699 1.11817 D52 -2.99656 -0.00027 0.00000 -0.07779 -0.07691 -3.07347 D53 0.03789 0.00058 0.00000 0.01174 0.01201 0.04990 D54 1.81268 0.00099 0.00000 0.04778 0.04794 1.86062 D55 -1.74465 0.00060 0.00000 0.01482 0.01514 -1.72951 D56 -1.75304 0.00028 0.00000 -0.02341 -0.02310 -1.77613 D57 0.02176 0.00069 0.00000 0.01263 0.01283 0.03459 D58 2.74762 0.00030 0.00000 -0.02033 -0.01997 2.72765 D59 1.76495 0.00021 0.00000 0.00790 0.00801 1.77296 D60 -2.74343 0.00062 0.00000 0.04394 0.04393 -2.69950 D61 -0.01758 0.00023 0.00000 0.01098 0.01113 -0.00645 D62 1.82288 0.00085 0.00000 0.03487 0.03492 1.85780 D63 -1.31016 0.00066 0.00000 0.03924 0.03918 -1.27098 D64 -2.85946 -0.00024 0.00000 0.02455 0.02484 -2.83461 D65 0.29069 -0.00042 0.00000 0.02892 0.02910 0.31979 D66 -0.06295 -0.00031 0.00000 -0.00838 -0.00839 -0.07134 D67 3.08720 -0.00049 0.00000 -0.00401 -0.00414 3.08306 D68 -1.85863 0.00091 0.00000 0.02898 0.02936 -1.82927 D69 1.26669 0.00092 0.00000 0.04282 0.04308 1.30976 D70 0.09283 -0.00016 0.00000 -0.01112 -0.01125 0.08157 D71 -3.06504 -0.00015 0.00000 0.00272 0.00247 -3.06258 D72 2.85173 -0.00052 0.00000 -0.04362 -0.04335 2.80838 D73 -0.30614 -0.00051 0.00000 -0.02978 -0.02963 -0.33577 D74 0.00222 -0.00005 0.00000 0.14639 0.14603 0.14825 D75 2.18187 -0.00013 0.00000 0.14895 0.14813 2.33000 D76 -2.05724 -0.00014 0.00000 0.15177 0.15148 -1.90576 D77 -2.18061 0.00018 0.00000 0.16224 0.16265 -2.01796 D78 -0.00096 0.00010 0.00000 0.16480 0.16475 0.16379 D79 2.04312 0.00010 0.00000 0.16762 0.16810 2.21122 D80 2.06139 0.00007 0.00000 0.16152 0.16146 2.22285 D81 -2.04215 -0.00001 0.00000 0.16408 0.16356 -1.87859 D82 0.00193 -0.00002 0.00000 0.16689 0.16691 0.16884 D83 -0.13572 -0.00008 0.00000 0.00534 0.00538 -0.13034 D84 3.02040 -0.00005 0.00000 -0.00704 -0.00687 3.01353 D85 0.12477 0.00033 0.00000 0.00157 0.00157 0.12635 D86 -3.02429 0.00047 0.00000 -0.00247 -0.00248 -3.02677 Item Value Threshold Converged? Maximum Force 0.007890 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.233879 0.001800 NO RMS Displacement 0.051723 0.001200 NO Predicted change in Energy=-2.856673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.757692 1.997081 -0.271970 2 6 0 -4.456192 1.774806 0.076538 3 6 0 -5.451728 4.292117 0.311758 4 6 0 -6.270530 3.294167 -0.129266 5 1 0 -6.304709 1.297723 -0.871121 6 1 0 -7.194005 3.569745 -0.600284 7 6 0 -3.497008 3.020302 -1.476762 8 1 0 -2.538308 2.710526 -1.131702 9 6 0 -4.020538 4.281555 -1.414399 10 1 0 -3.534575 5.150968 -1.036774 11 1 0 -5.796054 5.307865 0.247085 12 1 0 -3.993090 0.838140 -0.171781 13 6 0 -4.342946 4.020172 1.307093 14 1 0 -3.521816 4.708562 1.157199 15 1 0 -4.735133 4.225654 2.297856 16 6 0 -3.857837 2.534319 1.244190 17 1 0 -2.777207 2.475926 1.226952 18 1 0 -4.185217 2.022746 2.143016 19 6 0 -5.053211 4.406989 -2.462070 20 6 0 -4.183506 2.285457 -2.564649 21 8 0 -5.167599 3.142541 -3.042178 22 8 0 -4.010089 1.187620 -2.999291 23 8 0 -5.708767 5.336305 -2.815269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365565 0.000000 3 C 2.387790 2.717219 0.000000 4 C 1.402069 2.375423 1.364127 0.000000 5 H 1.071126 2.131357 3.330641 2.130095 0.000000 6 H 2.155007 3.342980 2.095034 1.072664 2.454849 7 C 2.758478 2.209985 2.938919 3.095670 3.349219 8 H 3.407723 2.452283 3.615664 3.908324 4.031091 9 C 3.088960 2.948979 2.242327 2.772898 3.796820 10 H 3.933723 3.672507 2.496325 3.428809 4.748534 11 H 3.351445 3.782437 1.074471 2.102795 4.194085 12 H 2.113529 1.073996 3.780396 3.349718 2.458430 13 C 2.930502 2.562959 1.514610 2.511133 4.000607 14 H 3.793915 3.263098 2.147733 3.348273 4.846896 15 H 3.551925 3.319446 2.112466 3.019277 4.591162 16 C 2.489340 1.516014 2.549465 2.878339 3.462787 17 H 3.370364 2.152676 3.359940 3.835642 4.270052 18 H 2.881925 2.098865 3.179246 3.335912 3.755387 19 C 3.331740 3.705314 2.804662 2.856959 3.710108 20 C 2.795997 2.703884 3.729448 3.362180 2.888452 21 O 3.055215 3.478963 3.556843 3.118413 3.067549 22 O 3.338806 3.162992 4.762275 4.217129 3.131535 23 O 4.197759 4.755604 3.306765 3.420602 4.521615 6 7 8 9 10 6 H 0.000000 7 C 3.838995 0.000000 8 H 4.764050 1.064958 0.000000 9 C 3.352662 1.367016 2.178316 0.000000 10 H 4.010264 2.175945 2.637672 1.065194 0.000000 11 H 2.386077 3.672901 4.388637 2.639374 2.605225 12 H 4.229792 2.590542 2.558060 3.660869 4.422548 13 C 3.459697 3.076556 3.304483 2.752959 2.725046 14 H 4.227365 3.128672 3.193510 2.654087 2.238170 15 H 3.856875 4.151333 4.345517 3.780821 3.662964 16 C 3.950216 2.787464 2.723429 3.185498 3.486280 17 H 4.903400 2.850356 2.382301 3.432624 3.585235 18 H 4.355652 3.817269 3.729494 4.217172 4.507790 19 C 2.958077 2.305537 3.312493 1.476402 2.211612 20 C 3.817227 1.481477 2.222768 2.309554 3.311595 21 O 3.201822 2.292671 3.278678 2.294072 3.274475 22 O 4.644036 2.437226 2.823698 3.476266 4.448113 23 O 3.198878 3.470928 4.447575 2.434142 2.815049 11 12 13 14 15 11 H 0.000000 12 H 4.837827 0.000000 13 C 2.212079 3.526300 0.000000 14 H 2.521831 4.119278 1.081944 0.000000 15 H 2.549980 4.257345 1.085194 1.733907 0.000000 16 C 3.527529 2.213660 1.564304 2.201774 2.177263 17 H 4.253641 2.473291 2.200604 2.354564 2.835817 18 H 4.120845 2.607391 2.171026 2.936927 2.275783 19 C 2.950070 4.371037 3.854957 3.941475 4.773987 20 C 4.431828 2.802999 4.245590 4.490147 5.264276 21 O 3.987835 3.863795 4.512919 4.774493 5.465905 22 O 5.541213 2.849077 5.165180 5.469173 6.149399 23 O 3.063729 5.492273 4.537790 4.577916 5.322176 16 17 18 19 20 16 C 0.000000 17 H 1.082344 0.000000 18 H 1.084792 1.739838 0.000000 19 C 4.321131 4.745322 5.257837 0.000000 20 C 3.830828 4.048480 4.714989 2.295170 0.000000 21 O 4.523091 4.937997 5.394928 1.395865 1.389628 22 O 4.454650 4.587032 5.212622 3.426521 1.193413 23 O 5.268422 5.754595 6.155117 1.190852 3.420073 21 22 23 21 O 0.000000 22 O 2.272308 0.000000 23 O 2.270891 4.486753 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786229 -0.676217 1.432170 2 6 0 1.235559 -1.335253 0.323774 3 6 0 1.256814 1.381874 0.316664 4 6 0 0.818606 0.725476 1.429300 5 1 0 0.192058 -1.168998 2.174760 6 1 0 0.270179 1.284575 2.162268 7 6 0 -0.317110 -0.658824 -1.095979 8 1 0 0.110251 -1.272537 -1.854170 9 6 0 -0.363427 0.707301 -1.078973 10 1 0 -0.003857 1.362615 -1.837861 11 1 0 1.110390 2.444466 0.253849 12 1 0 1.073870 -2.393182 0.233714 13 6 0 2.339979 0.799056 -0.567147 14 1 0 2.207586 1.121345 -1.591454 15 1 0 3.288000 1.212336 -0.238361 16 6 0 2.396018 -0.760885 -0.464728 17 1 0 2.456478 -1.215450 -1.445128 18 1 0 3.298113 -1.042740 0.067770 19 6 0 -1.485070 1.122218 -0.213224 20 6 0 -1.405599 -1.171502 -0.231615 21 8 0 -1.998079 -0.052091 0.340182 22 8 0 -1.763516 -2.286368 -0.000953 23 8 0 -1.935287 2.196972 0.032414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369508 0.9044853 0.6772078 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.5317447292 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.005358 0.001629 -0.005113 Ang= -0.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609288240 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007446582 0.008153543 -0.001649693 2 6 0.002373696 -0.003355099 0.003421334 3 6 0.003224881 0.005420843 0.002516001 4 6 -0.001228147 -0.002536364 -0.003417503 5 1 0.001205945 -0.002911005 0.001132383 6 1 -0.001313622 -0.003996454 0.000364039 7 6 0.001406809 -0.002286185 -0.001221485 8 1 0.000271304 -0.000312345 -0.000052032 9 6 0.002607228 0.002173317 -0.001224583 10 1 -0.001661764 -0.000025090 0.002051396 11 1 0.000993697 0.000240516 -0.000546654 12 1 -0.000432091 0.000191763 -0.001097134 13 6 0.001926440 -0.002343368 0.001245255 14 1 0.000055552 -0.000590587 0.000370399 15 1 -0.000515821 -0.001565025 0.000030899 16 6 0.000119196 0.002702297 0.002106208 17 1 -0.000445414 0.000821616 -0.000438017 18 1 0.000129630 0.000166143 0.000491951 19 6 0.000590652 -0.001145917 -0.000604943 20 6 0.003805720 -0.001195850 -0.000897327 21 8 -0.003509372 -0.000456249 -0.001585479 22 8 -0.001068728 0.002592157 -0.000353644 23 8 -0.001089209 0.000257344 -0.000641372 ------------------------------------------------------------------- Cartesian Forces: Max 0.008153543 RMS 0.002252723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006411449 RMS 0.001188041 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 23 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 --- -0.13028 0.00060 0.00420 0.00925 0.01572 Eigenvalues --- 0.01698 0.01788 0.02004 0.02110 0.02596 Eigenvalues --- 0.03109 0.03210 0.03405 0.03510 0.03586 Eigenvalues --- 0.04054 0.04426 0.04765 0.05070 0.05234 Eigenvalues --- 0.05720 0.05952 0.06913 0.07465 0.08345 Eigenvalues --- 0.09059 0.09266 0.09389 0.09804 0.10706 Eigenvalues --- 0.10949 0.11646 0.13186 0.13705 0.14137 Eigenvalues --- 0.15357 0.17280 0.20835 0.22160 0.26167 Eigenvalues --- 0.27466 0.28755 0.28761 0.29413 0.29581 Eigenvalues --- 0.29707 0.29944 0.30006 0.30165 0.30325 Eigenvalues --- 0.30394 0.30672 0.31268 0.31618 0.33231 Eigenvalues --- 0.35743 0.37049 0.42590 0.46569 0.51018 Eigenvalues --- 0.61915 0.72474 0.89413 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.59503 0.57687 0.21000 -0.16568 -0.16436 R23 R13 A27 D33 D72 1 0.12105 -0.10693 -0.09533 0.09513 0.09338 RFO step: Lambda0=2.964778888D-06 Lambda=-1.81155800D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02736312 RMS(Int)= 0.00048643 Iteration 2 RMS(Cart)= 0.00056275 RMS(Int)= 0.00016243 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00016243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58054 0.00386 0.00000 0.01151 0.01155 2.59209 R2 2.64953 -0.00411 0.00000 -0.01115 -0.01115 2.63838 R3 2.02414 0.00065 0.00000 0.00220 0.00220 2.02633 R4 4.17627 0.00321 0.00000 0.04118 0.04137 4.21764 R5 2.02956 -0.00010 0.00000 -0.00028 -0.00028 2.02928 R6 2.86485 0.00196 0.00000 0.00167 0.00161 2.86647 R7 2.57783 0.00641 0.00000 0.01435 0.01430 2.59213 R8 4.23738 0.00090 0.00000 -0.02592 -0.02605 4.21133 R9 2.03046 -0.00006 0.00000 -0.00091 -0.00091 2.02954 R10 2.86220 0.00232 0.00000 0.00610 0.00609 2.86829 R11 2.02704 -0.00006 0.00000 -0.00112 -0.00112 2.02592 R12 2.01248 0.00032 0.00000 0.00042 0.00042 2.01289 R13 2.58329 0.00228 0.00000 0.00707 0.00705 2.59034 R14 2.79959 0.00100 0.00000 -0.00139 -0.00145 2.79814 R15 2.01293 -0.00005 0.00000 -0.00062 -0.00062 2.01231 R16 2.78999 0.00243 0.00000 0.00902 0.00902 2.79901 R17 2.04458 -0.00038 0.00000 -0.00056 -0.00056 2.04402 R18 2.05072 -0.00008 0.00000 -0.00061 -0.00061 2.05011 R19 2.95611 -0.00291 0.00000 -0.00797 -0.00805 2.94806 R20 2.04533 -0.00048 0.00000 -0.00137 -0.00137 2.04397 R21 2.04996 0.00029 0.00000 0.00025 0.00025 2.05021 R22 2.63780 0.00028 0.00000 -0.00335 -0.00324 2.63456 R23 2.25038 0.00099 0.00000 0.00082 0.00082 2.25120 R24 2.62602 0.00170 0.00000 0.00874 0.00880 2.63482 R25 2.25522 -0.00241 0.00000 -0.00259 -0.00259 2.25264 A1 2.06374 0.00109 0.00000 0.00898 0.00885 2.07259 A2 2.12142 -0.00309 0.00000 -0.02664 -0.02683 2.09459 A3 2.06481 0.00214 0.00000 0.02353 0.02360 2.08841 A4 1.71383 0.00025 0.00000 -0.00201 -0.00199 1.71184 A5 2.08738 -0.00031 0.00000 -0.00565 -0.00569 2.08169 A6 2.08425 -0.00046 0.00000 0.00298 0.00286 2.08711 A7 1.71313 -0.00044 0.00000 -0.00046 -0.00043 1.71271 A8 1.65860 0.00049 0.00000 -0.00717 -0.00724 1.65136 A9 2.03177 0.00064 0.00000 0.00681 0.00694 2.03872 A10 1.70196 0.00021 0.00000 0.00474 0.00496 1.70692 A11 2.07119 0.00033 0.00000 0.00605 0.00603 2.07722 A12 2.11825 -0.00074 0.00000 -0.01346 -0.01372 2.10454 A13 1.73418 -0.00045 0.00000 -0.01050 -0.01037 1.72381 A14 1.60860 0.00028 0.00000 0.02013 0.01995 1.62855 A15 2.03073 0.00037 0.00000 0.00169 0.00184 2.03256 A16 2.08305 -0.00108 0.00000 -0.00668 -0.00692 2.07613 A17 2.10352 -0.00321 0.00000 -0.01946 -0.01963 2.08389 A18 2.06096 0.00449 0.00000 0.03331 0.03339 2.09435 A19 1.56985 0.00001 0.00000 -0.00589 -0.00595 1.56390 A20 1.89831 -0.00139 0.00000 -0.01853 -0.01855 1.87976 A21 1.60626 0.00214 0.00000 0.02815 0.02822 1.63449 A22 2.21224 0.00028 0.00000 0.00087 0.00073 2.21297 A23 2.10691 0.00009 0.00000 0.00160 0.00165 2.10856 A24 1.88986 -0.00060 0.00000 -0.00257 -0.00249 1.88738 A25 1.85866 0.00074 0.00000 0.01755 0.01738 1.87603 A26 1.58523 -0.00155 0.00000 -0.02892 -0.02887 1.55637 A27 1.67039 0.00052 0.00000 -0.00908 -0.00892 1.66147 A28 2.20745 0.00046 0.00000 0.00660 0.00665 2.21410 A29 1.89008 -0.00063 0.00000 -0.00109 -0.00114 1.88894 A30 2.09593 0.00040 0.00000 0.00449 0.00421 2.10014 A31 1.92869 0.00003 0.00000 -0.00120 -0.00099 1.92771 A32 1.87697 0.00007 0.00000 -0.00560 -0.00535 1.87161 A33 1.95103 0.00081 0.00000 0.01068 0.01000 1.96103 A34 1.85489 0.00051 0.00000 0.00727 0.00715 1.86205 A35 1.94273 -0.00070 0.00000 -0.00503 -0.00490 1.93783 A36 1.90566 -0.00073 0.00000 -0.00647 -0.00620 1.89946 A37 1.96540 0.00003 0.00000 -0.00124 -0.00202 1.96338 A38 1.93346 0.00033 0.00000 0.00110 0.00139 1.93485 A39 1.85751 0.00010 0.00000 0.00197 0.00216 1.85967 A40 1.94068 -0.00038 0.00000 -0.00216 -0.00203 1.93865 A41 1.89761 -0.00023 0.00000 -0.00075 -0.00042 1.89719 A42 1.86405 0.00016 0.00000 0.00137 0.00125 1.86530 A43 1.84966 0.00099 0.00000 0.00156 0.00150 1.85116 A44 2.29403 0.00038 0.00000 0.00031 0.00034 2.29436 A45 2.13949 -0.00137 0.00000 -0.00187 -0.00185 2.13765 A46 1.84894 0.00121 0.00000 0.00342 0.00326 1.85220 A47 2.28684 0.00097 0.00000 0.00697 0.00704 2.29388 A48 2.14734 -0.00218 0.00000 -0.01034 -0.01027 2.13707 A49 1.93677 -0.00103 0.00000 -0.00323 -0.00322 1.93355 D1 -1.14703 -0.00015 0.00000 0.01113 0.01115 -1.13587 D2 -2.96703 0.00030 0.00000 0.01458 0.01454 -2.95250 D3 0.60774 0.00047 0.00000 0.00224 0.00215 0.60989 D4 1.71580 0.00079 0.00000 0.03916 0.03892 1.75472 D5 -0.10420 0.00125 0.00000 0.04261 0.04230 -0.06190 D6 -2.81262 0.00141 0.00000 0.03027 0.02992 -2.78270 D7 0.03270 -0.00040 0.00000 -0.01567 -0.01548 0.01722 D8 2.88525 0.00117 0.00000 0.01824 0.01806 2.90331 D9 -2.83929 -0.00047 0.00000 -0.03471 -0.03499 -2.87428 D10 0.01325 0.00111 0.00000 -0.00080 -0.00144 0.01181 D11 -3.08434 0.00015 0.00000 0.00212 0.00216 -3.08218 D12 0.94440 0.00023 0.00000 0.00885 0.00872 0.95313 D13 -0.97709 0.00029 0.00000 0.00405 0.00419 -0.97291 D14 -0.96112 -0.00022 0.00000 -0.00441 -0.00438 -0.96551 D15 3.06762 -0.00015 0.00000 0.00232 0.00218 3.06980 D16 1.14612 -0.00008 0.00000 -0.00248 -0.00236 1.14376 D17 1.09187 0.00047 0.00000 0.00101 0.00116 1.09303 D18 -1.16258 0.00054 0.00000 0.00774 0.00773 -1.15485 D19 -3.08407 0.00060 0.00000 0.00294 0.00319 -3.08089 D20 -0.67307 -0.00014 0.00000 0.04616 0.04603 -0.62704 D21 -2.85875 0.00007 0.00000 0.04910 0.04916 -2.80959 D22 1.40448 -0.00034 0.00000 0.04580 0.04575 1.45022 D23 1.11332 0.00035 0.00000 0.04017 0.03998 1.15330 D24 -1.07236 0.00057 0.00000 0.04312 0.04311 -1.02925 D25 -3.09232 0.00015 0.00000 0.03982 0.03970 -3.05262 D26 2.88826 0.00024 0.00000 0.03719 0.03698 2.92524 D27 0.70258 0.00046 0.00000 0.04014 0.04011 0.74269 D28 -1.31738 0.00004 0.00000 0.03684 0.03670 -1.28068 D29 1.11514 0.00039 0.00000 0.01113 0.01105 1.12620 D30 -1.74442 0.00010 0.00000 -0.01343 -0.01391 -1.75833 D31 2.94806 0.00008 0.00000 0.00336 0.00358 2.95163 D32 0.08850 -0.00021 0.00000 -0.02120 -0.02139 0.06710 D33 -0.58104 0.00008 0.00000 -0.01299 -0.01272 -0.59376 D34 2.84258 -0.00022 0.00000 -0.03755 -0.03769 2.80489 D35 -1.02068 0.00014 0.00000 0.01026 0.01024 -1.01044 D36 3.01740 0.00007 0.00000 0.00999 0.01014 3.02754 D37 0.91685 -0.00018 0.00000 0.00974 0.00959 0.92644 D38 -3.12923 -0.00015 0.00000 0.00530 0.00524 -3.12399 D39 0.90885 -0.00022 0.00000 0.00504 0.00514 0.91400 D40 -1.19170 -0.00047 0.00000 0.00479 0.00460 -1.18710 D41 1.10918 -0.00053 0.00000 0.00078 0.00070 1.10988 D42 -1.13593 -0.00060 0.00000 0.00052 0.00060 -1.13532 D43 3.04671 -0.00085 0.00000 0.00027 0.00005 3.04677 D44 2.62119 0.00012 0.00000 0.05929 0.05917 2.68036 D45 -1.64441 0.00078 0.00000 0.06416 0.06414 -1.58027 D46 0.44713 0.00041 0.00000 0.05894 0.05897 0.50610 D47 0.87313 -0.00020 0.00000 0.04308 0.04317 0.91630 D48 2.89072 0.00046 0.00000 0.04795 0.04814 2.93886 D49 -1.30093 0.00009 0.00000 0.04273 0.04298 -1.25795 D50 -0.89941 0.00011 0.00000 0.04432 0.04427 -0.85514 D51 1.11817 0.00077 0.00000 0.04918 0.04924 1.16742 D52 -3.07347 0.00040 0.00000 0.04397 0.04408 -3.02940 D53 0.04990 -0.00039 0.00000 -0.01619 -0.01611 0.03379 D54 1.86062 -0.00162 0.00000 -0.03697 -0.03698 1.82364 D55 -1.72951 -0.00103 0.00000 -0.01267 -0.01266 -1.74217 D56 -1.77613 0.00064 0.00000 0.00730 0.00737 -1.76876 D57 0.03459 -0.00060 0.00000 -0.01349 -0.01350 0.02110 D58 2.72765 -0.00001 0.00000 0.01081 0.01082 2.73847 D59 1.77296 0.00124 0.00000 0.00730 0.00740 1.78036 D60 -2.69950 0.00001 0.00000 -0.01349 -0.01347 -2.71297 D61 -0.00645 0.00060 0.00000 0.01081 0.01085 0.00440 D62 1.85780 -0.00155 0.00000 -0.02668 -0.02667 1.83113 D63 -1.27098 -0.00095 0.00000 -0.03110 -0.03111 -1.30209 D64 -2.83461 -0.00026 0.00000 -0.01670 -0.01666 -2.85127 D65 0.31979 0.00034 0.00000 -0.02113 -0.02109 0.29869 D66 -0.07134 -0.00076 0.00000 -0.01682 -0.01685 -0.08819 D67 3.08306 -0.00015 0.00000 -0.02125 -0.02129 3.06177 D68 -1.82927 -0.00103 0.00000 -0.01573 -0.01563 -1.84490 D69 1.30976 -0.00100 0.00000 -0.01840 -0.01831 1.29145 D70 0.08157 -0.00018 0.00000 -0.00059 -0.00062 0.08095 D71 -3.06258 -0.00014 0.00000 -0.00326 -0.00331 -3.06588 D72 2.80838 0.00041 0.00000 0.02265 0.02269 2.83107 D73 -0.33577 0.00044 0.00000 0.01998 0.02000 -0.31577 D74 0.14825 -0.00029 0.00000 -0.06833 -0.06838 0.07987 D75 2.33000 -0.00012 0.00000 -0.06950 -0.06965 2.26034 D76 -1.90576 -0.00028 0.00000 -0.06954 -0.06957 -1.97533 D77 -2.01796 -0.00041 0.00000 -0.07092 -0.07083 -2.08878 D78 0.16379 -0.00025 0.00000 -0.07210 -0.07210 0.09168 D79 2.21122 -0.00041 0.00000 -0.07214 -0.07202 2.13920 D80 2.22285 -0.00017 0.00000 -0.07288 -0.07291 2.14994 D81 -1.87859 -0.00001 0.00000 -0.07406 -0.07419 -1.95278 D82 0.16884 -0.00017 0.00000 -0.07410 -0.07410 0.09474 D83 -0.13034 -0.00023 0.00000 -0.01014 -0.01009 -0.14043 D84 3.01353 -0.00026 0.00000 -0.00777 -0.00771 3.00582 D85 0.12635 0.00061 0.00000 0.01677 0.01678 0.14313 D86 -3.02677 0.00009 0.00000 0.02089 0.02087 -3.00590 Item Value Threshold Converged? Maximum Force 0.006411 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.120987 0.001800 NO RMS Displacement 0.027354 0.001200 NO Predicted change in Energy=-1.006977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.770435 2.007641 -0.251456 2 6 0 -4.464413 1.773710 0.096507 3 6 0 -5.439791 4.305238 0.293305 4 6 0 -6.272975 3.305458 -0.140047 5 1 0 -6.316054 1.273631 -0.811218 6 1 0 -7.206145 3.550380 -0.607532 7 6 0 -3.491447 3.002616 -1.492331 8 1 0 -2.536765 2.681922 -1.145428 9 6 0 -4.009865 4.269228 -1.415615 10 1 0 -3.531882 5.131798 -1.013808 11 1 0 -5.764959 5.325677 0.213188 12 1 0 -4.017262 0.828369 -0.147504 13 6 0 -4.358032 4.018729 1.318744 14 1 0 -3.541371 4.719974 1.212528 15 1 0 -4.790539 4.190352 2.298757 16 6 0 -3.845446 2.547133 1.245240 17 1 0 -2.765538 2.513472 1.194569 18 1 0 -4.134191 2.032325 2.155545 19 6 0 -5.048379 4.408982 -2.462434 20 6 0 -4.176266 2.290241 -2.595076 21 8 0 -5.170585 3.152839 -3.054739 22 8 0 -4.001935 1.207962 -3.063315 23 8 0 -5.703482 5.343609 -2.803711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371676 0.000000 3 C 2.384333 2.720061 0.000000 4 C 1.396169 2.381829 1.371696 0.000000 5 H 1.072290 2.121938 3.343419 2.140245 0.000000 6 H 2.137311 3.342054 2.121633 1.072071 2.453026 7 C 2.779124 2.231878 2.946416 3.107617 3.381081 8 H 3.422055 2.466389 3.623902 3.919037 4.046974 9 C 3.093484 2.953090 2.228540 2.770846 3.828499 10 H 3.918246 3.657755 2.455985 3.407721 4.762154 11 H 3.350416 3.784377 1.073987 2.112851 4.215708 12 H 2.115444 1.073850 3.782396 3.350263 2.433766 13 C 2.916313 2.558376 1.517832 2.510743 3.988251 14 H 3.803777 3.282983 2.149645 3.360352 4.865356 15 H 3.496857 3.285791 2.111058 2.988046 4.528400 16 C 2.497345 1.516869 2.557157 2.896027 3.457562 17 H 3.372870 2.153872 3.342803 3.835434 4.262224 18 H 2.910594 2.101325 3.215379 3.386001 3.760030 19 C 3.343086 3.719389 2.785331 2.847961 3.763501 20 C 2.848472 2.755804 3.741585 3.384379 2.965525 21 O 3.087020 3.511556 3.551041 3.119933 3.142754 22 O 3.416669 3.243213 4.788262 4.254716 3.229767 23 O 4.200854 4.763480 3.277080 3.401983 4.572745 6 7 8 9 10 6 H 0.000000 7 C 3.857706 0.000000 8 H 4.779818 1.065177 0.000000 9 C 3.374306 1.370747 2.182330 0.000000 10 H 4.020715 2.182667 2.647542 1.064868 0.000000 11 H 2.429461 3.670731 4.388225 2.617143 2.555336 12 H 4.217813 2.610056 2.573593 3.667107 4.416513 13 C 3.470106 3.112169 3.343084 2.767795 2.713346 14 H 4.255718 3.204383 3.274576 2.707359 2.264125 15 H 3.832915 4.179797 4.383751 3.796345 3.666556 16 C 3.966556 2.797691 2.728756 3.173766 3.447045 17 H 4.903237 2.825887 2.357180 3.382911 3.509964 18 H 4.401817 3.829045 3.724268 4.215730 4.473736 19 C 2.972173 2.311493 3.320458 1.481172 2.218275 20 C 3.836463 1.480710 2.223253 2.309806 3.315129 21 O 3.207859 2.298519 3.286980 2.297895 3.281314 22 O 4.667414 2.439134 2.827998 3.476540 4.451732 23 O 3.208873 3.477508 4.456745 2.439148 2.822137 11 12 13 14 15 11 H 0.000000 12 H 4.838422 0.000000 13 C 2.215810 3.527663 0.000000 14 H 2.511951 4.149789 1.081647 0.000000 15 H 2.566722 4.229075 1.084870 1.738049 0.000000 16 C 3.531285 2.218875 1.560045 2.194258 2.168701 17 H 4.227072 2.491495 2.194824 2.338993 2.851628 18 H 4.156721 2.601388 2.167058 2.909325 2.260173 19 C 2.917666 4.386672 3.863442 3.984110 4.773178 20 C 4.429917 2.855340 4.282370 4.561199 5.285580 21 O 3.969112 3.896836 4.531816 4.829059 5.466332 22 O 5.549712 2.940455 5.218204 5.552403 6.186143 23 O 3.017578 5.503287 4.534333 4.603674 5.310240 16 17 18 19 20 16 C 0.000000 17 H 1.081620 0.000000 18 H 1.084922 1.740169 0.000000 19 C 4.319766 4.709351 5.273516 0.000000 20 C 3.863090 4.049864 4.757804 2.295046 0.000000 21 O 4.540120 4.924394 5.429247 1.394150 1.394286 22 O 4.514589 4.621970 5.285221 3.420911 1.192044 23 O 5.259903 5.712042 6.166157 1.191284 3.420376 21 22 23 21 O 0.000000 22 O 2.269000 0.000000 23 O 2.268583 4.479535 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806857 -0.666977 1.444671 2 6 0 1.242050 -1.351434 0.338498 3 6 0 1.266760 1.368091 0.290536 4 6 0 0.829865 0.728831 1.422799 5 1 0 0.249096 -1.176575 2.205604 6 1 0 0.297173 1.275794 2.175399 7 6 0 -0.339581 -0.682185 -1.086925 8 1 0 0.077540 -1.315000 -1.835362 9 6 0 -0.350715 0.688513 -1.083632 10 1 0 0.039740 1.332272 -1.836669 11 1 0 1.121765 2.428575 0.202224 12 1 0 1.067708 -2.409024 0.273206 13 6 0 2.366560 0.762576 -0.562461 14 1 0 2.277789 1.097493 -1.587113 15 1 0 3.310421 1.146369 -0.189939 16 6 0 2.389741 -0.795256 -0.482698 17 1 0 2.404975 -1.235137 -1.470713 18 1 0 3.303418 -1.104587 0.013856 19 6 0 -1.462683 1.140730 -0.215935 20 6 0 -1.448068 -1.154246 -0.226160 21 8 0 -2.004291 -0.012714 0.349647 22 8 0 -1.856107 -2.250350 0.004121 23 8 0 -1.883895 2.229058 0.023401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368716 0.8944486 0.6722515 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6115186122 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.003466 -0.001435 0.008923 Ang= 1.11 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610251691 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001108933 -0.000134262 -0.000189459 2 6 -0.001041309 0.000012532 -0.000095090 3 6 -0.000096782 -0.000141614 -0.000425233 4 6 0.000338518 -0.000636683 -0.000071894 5 1 -0.000272351 0.000272366 0.000126180 6 1 -0.000133927 0.000282981 0.000130542 7 6 -0.000990852 0.000224344 0.000724556 8 1 0.000068928 -0.000173863 -0.000412662 9 6 -0.000122212 0.000399419 -0.000086534 10 1 -0.000080213 0.000116013 0.000299475 11 1 0.000184607 0.000165181 -0.000187712 12 1 -0.000083084 -0.000087579 0.000032747 13 6 0.000416295 -0.000095164 0.000051388 14 1 -0.000047227 0.000135085 0.000425635 15 1 -0.000284308 -0.000222593 -0.000080925 16 6 -0.000041754 0.000321348 0.000080728 17 1 0.000024348 0.000161605 -0.000279565 18 1 0.000301303 -0.000096087 0.000153989 19 6 0.001186156 -0.001007109 -0.000538132 20 6 0.000310509 -0.000148786 -0.000693644 21 8 -0.000359799 -0.000179962 0.000376648 22 8 0.000047330 0.000265765 0.000451344 23 8 -0.000433109 0.000567062 0.000207617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186156 RMS 0.000396813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762540 RMS 0.000162843 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 23 24 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 --- -0.13041 -0.00055 0.00472 0.00932 0.01573 Eigenvalues --- 0.01715 0.01811 0.02012 0.02114 0.02595 Eigenvalues --- 0.03101 0.03221 0.03452 0.03508 0.03597 Eigenvalues --- 0.04053 0.04433 0.04771 0.05080 0.05235 Eigenvalues --- 0.05711 0.05948 0.06901 0.07475 0.08362 Eigenvalues --- 0.09061 0.09254 0.09385 0.09804 0.10619 Eigenvalues --- 0.10957 0.11652 0.13198 0.13697 0.14160 Eigenvalues --- 0.15360 0.17287 0.20901 0.22211 0.26151 Eigenvalues --- 0.27506 0.28755 0.28782 0.29413 0.29582 Eigenvalues --- 0.29709 0.29949 0.30014 0.30173 0.30320 Eigenvalues --- 0.30391 0.30680 0.31270 0.31643 0.33288 Eigenvalues --- 0.35773 0.37078 0.42618 0.46443 0.50998 Eigenvalues --- 0.61876 0.72514 0.89471 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.59729 0.57524 0.21000 -0.16587 -0.16465 R23 R13 D33 A27 D72 1 0.12122 -0.10710 0.09479 -0.09387 0.09206 RFO step: Lambda0=2.409808766D-08 Lambda=-9.98793191D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07877964 RMS(Int)= 0.00924296 Iteration 2 RMS(Cart)= 0.00829150 RMS(Int)= 0.00107465 Iteration 3 RMS(Cart)= 0.00009576 RMS(Int)= 0.00107034 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59209 -0.00076 0.00000 -0.01291 -0.01287 2.57922 R2 2.63838 -0.00027 0.00000 0.00167 0.00175 2.64013 R3 2.02633 -0.00011 0.00000 -0.00314 -0.00314 2.02319 R4 4.21764 -0.00014 0.00000 -0.00812 -0.00820 4.20943 R5 2.02928 0.00004 0.00000 0.00120 0.00120 2.03048 R6 2.86647 0.00030 0.00000 0.00645 0.00665 2.87312 R7 2.59213 -0.00014 0.00000 -0.00389 -0.00384 2.58829 R8 4.21133 -0.00032 0.00000 -0.00784 -0.00802 4.20331 R9 2.02954 0.00012 0.00000 0.00003 0.00003 2.02958 R10 2.86829 0.00020 0.00000 -0.00074 -0.00067 2.86762 R11 2.02592 0.00012 0.00000 0.00108 0.00108 2.02700 R12 2.01289 -0.00002 0.00000 -0.00200 -0.00200 2.01089 R13 2.59034 -0.00020 0.00000 -0.00551 -0.00649 2.58384 R14 2.79814 -0.00011 0.00000 0.00144 0.00129 2.79943 R15 2.01231 0.00017 0.00000 0.00338 0.00338 2.01569 R16 2.79901 -0.00022 0.00000 -0.00937 -0.00956 2.78945 R17 2.04402 0.00001 0.00000 -0.00025 -0.00025 2.04377 R18 2.05011 0.00001 0.00000 0.00106 0.00106 2.05116 R19 2.94806 -0.00019 0.00000 0.00051 0.00088 2.94894 R20 2.04397 0.00003 0.00000 0.00009 0.00009 2.04406 R21 2.05021 0.00009 0.00000 0.00041 0.00041 2.05062 R22 2.63456 -0.00002 0.00000 -0.00566 -0.00524 2.62932 R23 2.25120 0.00062 0.00000 0.00545 0.00545 2.25665 R24 2.63482 -0.00015 0.00000 -0.00633 -0.00586 2.62895 R25 2.25264 -0.00041 0.00000 0.00219 0.00219 2.25482 A1 2.07259 -0.00002 0.00000 0.00349 0.00227 2.07486 A2 2.09459 0.00038 0.00000 0.03068 0.03131 2.12590 A3 2.08841 -0.00035 0.00000 -0.03354 -0.03291 2.05550 A4 1.71184 -0.00006 0.00000 -0.00884 -0.00765 1.70420 A5 2.08169 -0.00004 0.00000 -0.00040 -0.00036 2.08134 A6 2.08711 0.00010 0.00000 0.02458 0.02250 2.10961 A7 1.71271 0.00006 0.00000 0.01042 0.01050 1.72321 A8 1.65136 -0.00006 0.00000 -0.03278 -0.03388 1.61748 A9 2.03872 -0.00004 0.00000 -0.01137 -0.00987 2.02885 A10 1.70692 -0.00008 0.00000 0.00871 0.00988 1.71680 A11 2.07722 0.00008 0.00000 0.00739 0.00740 2.08462 A12 2.10454 -0.00008 0.00000 -0.02447 -0.02648 2.07805 A13 1.72381 -0.00008 0.00000 -0.01811 -0.01798 1.70583 A14 1.62855 0.00017 0.00000 0.03576 0.03470 1.66325 A15 2.03256 -0.00001 0.00000 0.00642 0.00810 2.04066 A16 2.07613 0.00016 0.00000 0.00040 -0.00086 2.07527 A17 2.08389 0.00019 0.00000 0.02543 0.02612 2.11001 A18 2.09435 -0.00034 0.00000 -0.02287 -0.02236 2.07199 A19 1.56390 0.00000 0.00000 -0.01432 -0.01366 1.55024 A20 1.87976 0.00013 0.00000 0.00420 0.00259 1.88235 A21 1.63449 -0.00010 0.00000 0.01606 0.01691 1.65139 A22 2.21297 0.00006 0.00000 0.01663 0.01605 2.22903 A23 2.10856 -0.00026 0.00000 -0.02708 -0.02677 2.08179 A24 1.88738 0.00017 0.00000 0.00736 0.00770 1.89507 A25 1.87603 -0.00014 0.00000 0.00087 -0.00082 1.87522 A26 1.55637 -0.00005 0.00000 0.01194 0.01258 1.56895 A27 1.66147 0.00016 0.00000 -0.03183 -0.03104 1.63044 A28 2.21410 0.00015 0.00000 0.00533 0.00470 2.21880 A29 1.88894 -0.00025 0.00000 -0.00647 -0.00618 1.88276 A30 2.10014 0.00012 0.00000 0.00795 0.00822 2.10836 A31 1.92771 0.00006 0.00000 0.01455 0.01670 1.94440 A32 1.87161 0.00004 0.00000 -0.02307 -0.02137 1.85024 A33 1.96103 -0.00017 0.00000 0.00466 -0.00184 1.95918 A34 1.86205 -0.00004 0.00000 0.00121 0.00035 1.86240 A35 1.93783 0.00012 0.00000 0.00519 0.00704 1.94487 A36 1.89946 0.00000 0.00000 -0.00411 -0.00248 1.89698 A37 1.96338 0.00003 0.00000 0.00340 -0.00283 1.96056 A38 1.93485 0.00006 0.00000 -0.01233 -0.01040 1.92445 A39 1.85967 -0.00007 0.00000 0.01437 0.01621 1.87588 A40 1.93865 -0.00008 0.00000 -0.00178 0.00002 1.93867 A41 1.89719 0.00006 0.00000 0.00145 0.00315 1.90034 A42 1.86530 0.00000 0.00000 -0.00452 -0.00541 1.85989 A43 1.85116 0.00028 0.00000 0.00229 0.00167 1.85284 A44 2.29436 -0.00044 0.00000 -0.01626 -0.01596 2.27841 A45 2.13765 0.00016 0.00000 0.01394 0.01424 2.15189 A46 1.85220 0.00001 0.00000 -0.00971 -0.01023 1.84197 A47 2.29388 -0.00033 0.00000 -0.00379 -0.00353 2.29035 A48 2.13707 0.00031 0.00000 0.01352 0.01378 2.15086 A49 1.93355 -0.00025 0.00000 0.00275 0.00283 1.93638 D1 -1.13587 0.00003 0.00000 0.01347 0.01400 -1.12187 D2 -2.95250 0.00001 0.00000 0.00670 0.00639 -2.94610 D3 0.60989 -0.00006 0.00000 -0.02438 -0.02547 0.58442 D4 1.75472 0.00005 0.00000 0.01140 0.01220 1.76692 D5 -0.06190 0.00003 0.00000 0.00463 0.00459 -0.05731 D6 -2.78270 -0.00004 0.00000 -0.02645 -0.02726 -2.80997 D7 0.01722 0.00004 0.00000 -0.03345 -0.03342 -0.01621 D8 2.90331 0.00004 0.00000 -0.02398 -0.02361 2.87970 D9 -2.87428 -0.00009 0.00000 -0.04079 -0.04091 -2.91520 D10 0.01181 -0.00009 0.00000 -0.03132 -0.03110 -0.01929 D11 -3.08218 0.00013 0.00000 0.07907 0.07885 -3.00333 D12 0.95313 0.00004 0.00000 0.06587 0.06641 1.01953 D13 -0.97291 -0.00013 0.00000 0.05140 0.05140 -0.92150 D14 -0.96551 0.00009 0.00000 0.07904 0.07915 -0.88635 D15 3.06980 0.00000 0.00000 0.06585 0.06671 3.13651 D16 1.14376 -0.00017 0.00000 0.05137 0.05171 1.19547 D17 1.09303 0.00005 0.00000 0.06243 0.06384 1.15687 D18 -1.15485 -0.00004 0.00000 0.04924 0.05140 -1.10345 D19 -3.08089 -0.00021 0.00000 0.03476 0.03640 -3.04449 D20 -0.62704 0.00009 0.00000 0.15262 0.15262 -0.47441 D21 -2.80959 0.00012 0.00000 0.16194 0.16262 -2.64697 D22 1.45022 0.00014 0.00000 0.16550 0.16531 1.61554 D23 1.15330 0.00000 0.00000 0.12770 0.12718 1.28048 D24 -1.02925 0.00004 0.00000 0.13702 0.13717 -0.89207 D25 -3.05262 0.00005 0.00000 0.14058 0.13987 -2.91275 D26 2.92524 0.00002 0.00000 0.11997 0.11973 3.04497 D27 0.74269 0.00006 0.00000 0.12929 0.12973 0.87242 D28 -1.28068 0.00007 0.00000 0.13285 0.13242 -1.14826 D29 1.12620 0.00007 0.00000 0.00980 0.00919 1.13539 D30 -1.75833 -0.00002 0.00000 -0.00697 -0.00758 -1.76592 D31 2.95163 -0.00006 0.00000 -0.00412 -0.00386 2.94777 D32 0.06710 -0.00014 0.00000 -0.02089 -0.02063 0.04647 D33 -0.59376 -0.00007 0.00000 -0.03236 -0.03126 -0.62503 D34 2.80489 -0.00015 0.00000 -0.04912 -0.04804 2.75685 D35 -1.01044 0.00013 0.00000 0.07038 0.06973 -0.94071 D36 3.02754 0.00002 0.00000 0.05977 0.05987 3.08741 D37 0.92644 -0.00010 0.00000 0.05179 0.05168 0.97812 D38 -3.12399 0.00009 0.00000 0.06496 0.06407 -3.05992 D39 0.91400 -0.00002 0.00000 0.05436 0.05421 0.96820 D40 -1.18710 -0.00014 0.00000 0.04637 0.04601 -1.14109 D41 1.10988 0.00008 0.00000 0.05374 0.05161 1.16150 D42 -1.13532 -0.00003 0.00000 0.04313 0.04175 -1.09357 D43 3.04677 -0.00016 0.00000 0.03515 0.03356 3.08033 D44 2.68036 0.00009 0.00000 0.17851 0.17775 2.85810 D45 -1.58027 0.00009 0.00000 0.17456 0.17462 -1.40565 D46 0.50610 0.00001 0.00000 0.15728 0.15697 0.66308 D47 0.91630 0.00009 0.00000 0.15061 0.15053 1.06683 D48 2.93886 0.00010 0.00000 0.14666 0.14741 3.08627 D49 -1.25795 0.00001 0.00000 0.12938 0.12976 -1.12819 D50 -0.85514 0.00010 0.00000 0.15143 0.15113 -0.70402 D51 1.16742 0.00010 0.00000 0.14748 0.14800 1.31542 D52 -3.02940 0.00002 0.00000 0.13020 0.13035 -2.89904 D53 0.03379 0.00005 0.00000 -0.07728 -0.07736 -0.04357 D54 1.82364 -0.00006 0.00000 -0.05791 -0.05877 1.76488 D55 -1.74217 0.00002 0.00000 -0.03936 -0.03995 -1.78212 D56 -1.76876 -0.00009 0.00000 -0.06994 -0.06919 -1.83795 D57 0.02110 -0.00020 0.00000 -0.05056 -0.05059 -0.02950 D58 2.73847 -0.00012 0.00000 -0.03202 -0.03178 2.70669 D59 1.78036 0.00005 0.00000 -0.05485 -0.05434 1.72602 D60 -2.71297 -0.00006 0.00000 -0.03548 -0.03575 -2.74872 D61 0.00440 0.00002 0.00000 -0.01693 -0.01693 -0.01253 D62 1.83113 -0.00001 0.00000 0.01189 0.01100 1.84213 D63 -1.30209 0.00017 0.00000 0.00873 0.00794 -1.29415 D64 -2.85127 -0.00009 0.00000 0.00258 0.00265 -2.84862 D65 0.29869 0.00009 0.00000 -0.00057 -0.00040 0.29829 D66 -0.08819 -0.00014 0.00000 0.00005 0.00025 -0.08794 D67 3.06177 0.00004 0.00000 -0.00310 -0.00280 3.05896 D68 -1.84490 0.00025 0.00000 0.04075 0.04152 -1.80338 D69 1.29145 -0.00008 0.00000 0.03489 0.03562 1.32707 D70 0.08095 0.00011 0.00000 0.02801 0.02781 0.10876 D71 -3.06588 -0.00022 0.00000 0.02215 0.02191 -3.04397 D72 2.83107 0.00020 0.00000 0.04469 0.04450 2.87557 D73 -0.31577 -0.00013 0.00000 0.03883 0.03860 -0.27717 D74 0.07987 -0.00015 0.00000 -0.20361 -0.20335 -0.12347 D75 2.26034 -0.00011 0.00000 -0.21872 -0.21914 2.04120 D76 -1.97533 -0.00013 0.00000 -0.22437 -0.22380 -2.19913 D77 -2.08878 -0.00020 0.00000 -0.23013 -0.22946 -2.31824 D78 0.09168 -0.00016 0.00000 -0.24524 -0.24526 -0.15357 D79 2.13920 -0.00018 0.00000 -0.25090 -0.24992 1.88928 D80 2.14994 -0.00022 0.00000 -0.23212 -0.23246 1.91747 D81 -1.95278 -0.00018 0.00000 -0.24723 -0.24826 -2.20104 D82 0.09474 -0.00019 0.00000 -0.25289 -0.25292 -0.15819 D83 -0.14043 -0.00019 0.00000 -0.02933 -0.02918 -0.16961 D84 3.00582 0.00010 0.00000 -0.02401 -0.02371 2.98211 D85 0.14313 0.00018 0.00000 0.01824 0.01794 0.16107 D86 -3.00590 0.00002 0.00000 0.02095 0.02060 -2.98530 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.404847 0.001800 NO RMS Displacement 0.082226 0.001200 NO Predicted change in Energy=-9.575330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.758526 1.991816 -0.229847 2 6 0 -4.458084 1.772036 0.121443 3 6 0 -5.441115 4.302919 0.255667 4 6 0 -6.262668 3.293449 -0.170938 5 1 0 -6.332006 1.258168 -0.758167 6 1 0 -7.184755 3.549395 -0.655504 7 6 0 -3.506972 2.960924 -1.504548 8 1 0 -2.560754 2.583421 -1.197120 9 6 0 -3.966452 4.245135 -1.408518 10 1 0 -3.457586 5.080947 -0.983986 11 1 0 -5.753438 5.323602 0.136726 12 1 0 -4.010872 0.818372 -0.090784 13 6 0 -4.429054 4.017129 1.349648 14 1 0 -3.670621 4.786709 1.396583 15 1 0 -4.978158 4.062716 2.284829 16 6 0 -3.794043 2.598394 1.211287 17 1 0 -2.728914 2.664465 1.034811 18 1 0 -3.919955 2.064471 2.147558 19 6 0 -4.998082 4.436047 -2.446886 20 6 0 -4.239624 2.277850 -2.595951 21 8 0 -5.201152 3.186987 -3.025281 22 8 0 -4.111257 1.189753 -3.068493 23 8 0 -5.593670 5.416580 -2.778358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364865 0.000000 3 C 2.382786 2.718407 0.000000 4 C 1.397096 2.378383 1.369662 0.000000 5 H 1.070627 2.132922 3.330474 2.119437 0.000000 6 H 2.154384 3.346250 2.106731 1.072640 2.446926 7 C 2.762884 2.227536 2.939424 3.079440 3.381905 8 H 3.392840 2.448840 3.655646 3.906579 4.021358 9 C 3.110987 2.949356 2.224294 2.776674 3.865330 10 H 3.925020 3.629306 2.465046 3.424132 4.788207 11 H 3.351895 3.780450 1.074005 2.115537 4.202777 12 H 2.109645 1.074483 3.782551 3.347091 2.454890 13 C 2.892091 2.559252 1.517477 2.489586 3.959290 14 H 3.849162 3.366650 2.161108 3.377226 4.916963 15 H 3.349805 3.193420 2.095119 2.876201 4.354104 16 C 2.510776 1.520388 2.555672 2.913376 3.480836 17 H 3.351173 2.149581 3.263070 3.786406 4.263181 18 H 3.006272 2.116658 3.302094 3.517686 3.861522 19 C 3.386415 3.739635 2.741860 2.843352 3.837974 20 C 2.826186 2.772688 3.698136 3.317353 2.965680 21 O 3.090882 3.529321 3.473832 3.047199 3.184176 22 O 3.378567 3.261140 4.744509 4.177311 3.205310 23 O 4.272130 4.793861 3.235555 3.428393 4.681741 6 7 8 9 10 6 H 0.000000 7 C 3.820113 0.000000 8 H 4.754771 1.064119 0.000000 9 C 3.377656 1.367311 2.186771 0.000000 10 H 4.042937 2.183557 2.662212 1.066656 0.000000 11 H 2.413319 3.650019 4.413726 2.596958 2.566284 12 H 4.225036 2.615947 2.538153 3.671662 4.390157 13 C 3.439957 3.179974 3.468730 2.805970 2.742499 14 H 4.253369 3.431739 3.579606 2.872179 2.408125 15 H 3.711890 4.211616 4.489557 3.833750 3.746209 16 C 3.985755 2.754923 2.705855 3.099171 3.330990 17 H 4.847142 2.672378 2.239723 3.162257 3.232009 18 H 4.552041 3.783129 3.647411 4.171706 4.372582 19 C 2.962557 2.299434 3.306767 1.476116 2.220158 20 C 3.749128 1.481395 2.206515 2.314050 3.326766 21 O 3.111570 2.287789 3.267746 2.293051 3.285421 22 O 4.564737 2.438879 2.801500 3.480207 4.462493 23 O 3.244139 3.465132 4.441360 2.428288 2.809853 11 12 13 14 15 11 H 0.000000 12 H 4.835845 0.000000 13 C 2.220821 3.532954 0.000000 14 H 2.492713 4.251556 1.081516 0.000000 15 H 2.608685 4.135812 1.085429 1.738620 0.000000 16 C 3.524297 2.216051 1.560509 2.199611 2.167685 17 H 4.126174 2.513651 2.195289 2.349811 2.928609 18 H 4.245826 2.563436 2.169957 2.834909 2.265307 19 C 2.834320 4.428699 3.861730 4.081345 4.746462 20 C 4.362999 2.908310 4.316100 4.749575 5.249113 21 O 3.855961 3.954539 4.519433 4.945151 5.386454 22 O 5.482600 3.002458 5.254999 5.750579 6.137058 23 O 2.920939 5.556241 4.511676 4.639502 5.277088 16 17 18 19 20 16 C 0.000000 17 H 1.081669 0.000000 18 H 1.085141 1.736888 0.000000 19 C 4.267190 4.517725 5.281633 0.000000 20 C 3.846603 3.951474 4.759054 2.292443 0.000000 21 O 4.502767 4.782189 5.446078 1.391376 1.391183 22 O 4.516792 4.574139 5.292345 3.422175 1.193201 23 O 5.205583 5.506470 6.188909 1.194170 3.423206 21 22 23 21 O 0.000000 22 O 2.275672 0.000000 23 O 2.277307 4.488629 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829023 -0.749772 1.409889 2 6 0 1.268785 -1.368415 0.275540 3 6 0 1.222532 1.348533 0.351619 4 6 0 0.795230 0.646415 1.447253 5 1 0 0.302281 -1.282175 2.174959 6 1 0 0.243876 1.163829 2.208075 7 6 0 -0.351037 -0.674816 -1.087183 8 1 0 0.030952 -1.326136 -1.836994 9 6 0 -0.344276 0.692475 -1.084411 10 1 0 0.070202 1.335769 -1.827469 11 1 0 1.036438 2.404832 0.296043 12 1 0 1.129715 -2.428417 0.167979 13 6 0 2.388373 0.812716 -0.458600 14 1 0 2.444703 1.285648 -1.429598 15 1 0 3.285209 1.100212 0.081018 16 6 0 2.356475 -0.742516 -0.582807 17 1 0 2.242148 -1.048136 -1.614085 18 1 0 3.307676 -1.141312 -0.245602 19 6 0 -1.451350 1.149264 -0.221481 20 6 0 -1.451264 -1.143162 -0.212721 21 8 0 -1.980994 0.005146 0.367077 22 8 0 -1.862869 -2.239893 0.014193 23 8 0 -1.864655 2.248691 -0.005883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359745 0.9011625 0.6754547 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.9206578470 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.012787 -0.000023 0.000116 Ang= -1.47 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609482116 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010340216 0.005879347 -0.000468911 2 6 0.006077548 -0.001646542 0.001079238 3 6 0.001271614 0.000675149 0.002198844 4 6 -0.000311264 0.004639439 0.000432677 5 1 0.002797681 -0.003717302 -0.000343535 6 1 -0.000050751 -0.003757580 -0.001129880 7 6 0.003805486 -0.006301270 -0.001473005 8 1 0.000882467 0.001145613 0.001409738 9 6 0.001224981 -0.000174996 0.002455758 10 1 -0.000249928 -0.000962883 -0.000903333 11 1 -0.000484135 -0.000238681 0.000367773 12 1 -0.000190765 0.000182434 -0.000058443 13 6 -0.000737366 -0.000980753 0.000314029 14 1 0.000598718 -0.000370861 -0.001374217 15 1 0.000675031 -0.000030831 0.000256446 16 6 0.000291477 0.000513117 0.000331585 17 1 0.000001103 -0.000090803 0.000514727 18 1 -0.000767012 0.000065144 -0.000318851 19 6 -0.001790812 0.006647433 0.001086860 20 6 0.003214420 0.000493581 0.001560711 21 8 -0.004071082 -0.000241791 -0.005485231 22 8 -0.002042059 0.003327014 0.000485758 23 8 0.000194864 -0.005053976 -0.000938736 ------------------------------------------------------------------- Cartesian Forces: Max 0.010340216 RMS 0.002623425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005362636 RMS 0.001249327 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 25 29 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 --- -0.13066 0.00039 0.00131 0.00995 0.01471 Eigenvalues --- 0.01573 0.01762 0.01993 0.02142 0.02594 Eigenvalues --- 0.03074 0.03300 0.03401 0.03496 0.03722 Eigenvalues --- 0.04053 0.04437 0.04767 0.05090 0.05254 Eigenvalues --- 0.05711 0.05989 0.06935 0.07443 0.08928 Eigenvalues --- 0.09171 0.09373 0.09804 0.10210 0.10613 Eigenvalues --- 0.11318 0.11676 0.13264 0.13700 0.14297 Eigenvalues --- 0.15403 0.17298 0.21032 0.22246 0.26158 Eigenvalues --- 0.27629 0.28732 0.28765 0.29409 0.29580 Eigenvalues --- 0.29724 0.29953 0.30045 0.30195 0.30307 Eigenvalues --- 0.30404 0.30697 0.31283 0.31800 0.33263 Eigenvalues --- 0.35832 0.37041 0.42614 0.46650 0.50996 Eigenvalues --- 0.61795 0.72793 0.89479 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 0.58711 0.58573 0.20906 -0.16511 -0.16348 R23 R13 D33 A27 D72 1 0.12113 -0.10582 0.09805 -0.09327 0.08854 RFO step: Lambda0=1.223800073D-05 Lambda=-1.57142557D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02690039 RMS(Int)= 0.00043528 Iteration 2 RMS(Cart)= 0.00052807 RMS(Int)= 0.00010147 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57922 0.00536 0.00000 0.01177 0.01174 2.59096 R2 2.64013 -0.00057 0.00000 -0.00164 -0.00173 2.63840 R3 2.02319 0.00122 0.00000 0.00377 0.00377 2.02696 R4 4.20943 0.00065 0.00000 0.03614 0.03614 4.24557 R5 2.03048 -0.00023 0.00000 -0.00107 -0.00107 2.02941 R6 2.87312 -0.00046 0.00000 -0.00524 -0.00516 2.86795 R7 2.58829 0.00161 0.00000 0.00024 0.00018 2.58847 R8 4.20331 0.00103 0.00000 -0.00813 -0.00814 4.19516 R9 2.02958 -0.00013 0.00000 0.00002 0.00002 2.02960 R10 2.86762 0.00046 0.00000 0.00012 0.00013 2.86774 R11 2.02700 -0.00034 0.00000 -0.00079 -0.00079 2.02621 R12 2.01089 0.00079 0.00000 0.00216 0.00216 2.01305 R13 2.58384 0.00207 0.00000 0.00469 0.00460 2.58845 R14 2.79943 0.00006 0.00000 -0.00312 -0.00314 2.79629 R15 2.01569 -0.00123 0.00000 -0.00277 -0.00277 2.01292 R16 2.78945 0.00384 0.00000 0.01115 0.01114 2.80059 R17 2.04377 0.00010 0.00000 0.00062 0.00062 2.04438 R18 2.05116 -0.00012 0.00000 -0.00047 -0.00047 2.05069 R19 2.94894 -0.00051 0.00000 -0.00187 -0.00175 2.94718 R20 2.04406 -0.00009 0.00000 0.00000 0.00000 2.04406 R21 2.05062 -0.00022 0.00000 -0.00041 -0.00041 2.05021 R22 2.62932 0.00090 0.00000 0.00335 0.00340 2.63272 R23 2.25665 -0.00399 0.00000 -0.00675 -0.00675 2.24991 R24 2.62895 0.00254 0.00000 0.00807 0.00812 2.63708 R25 2.25482 -0.00345 0.00000 -0.00332 -0.00332 2.25150 A1 2.07486 0.00034 0.00000 0.00344 0.00338 2.07824 A2 2.12590 -0.00459 0.00000 -0.03856 -0.03849 2.08741 A3 2.05550 0.00419 0.00000 0.03430 0.03430 2.08980 A4 1.70420 0.00028 0.00000 -0.00107 -0.00093 1.70327 A5 2.08134 -0.00001 0.00000 -0.00100 -0.00104 2.08030 A6 2.10961 -0.00047 0.00000 -0.00393 -0.00405 2.10556 A7 1.72321 -0.00023 0.00000 -0.00525 -0.00523 1.71798 A8 1.61748 0.00022 0.00000 0.00518 0.00502 1.62250 A9 2.02885 0.00038 0.00000 0.00538 0.00554 2.03439 A10 1.71680 0.00051 0.00000 -0.00296 -0.00287 1.71393 A11 2.08462 -0.00051 0.00000 -0.00181 -0.00185 2.08276 A12 2.07805 0.00041 0.00000 0.00981 0.00967 2.08773 A13 1.70583 0.00020 0.00000 0.00153 0.00154 1.70737 A14 1.66325 -0.00098 0.00000 -0.00796 -0.00806 1.65520 A15 2.04066 0.00021 0.00000 -0.00405 -0.00391 2.03676 A16 2.07527 -0.00092 0.00000 -0.00368 -0.00378 2.07149 A17 2.11001 -0.00325 0.00000 -0.02791 -0.02784 2.08217 A18 2.07199 0.00416 0.00000 0.02970 0.02968 2.10168 A19 1.55024 0.00008 0.00000 0.00710 0.00705 1.55729 A20 1.88235 -0.00105 0.00000 -0.01257 -0.01275 1.86960 A21 1.65139 0.00174 0.00000 -0.00169 -0.00166 1.64973 A22 2.22903 -0.00005 0.00000 -0.00987 -0.00997 2.21906 A23 2.08179 0.00173 0.00000 0.02081 0.02087 2.10265 A24 1.89507 -0.00182 0.00000 -0.00684 -0.00683 1.88824 A25 1.87522 0.00077 0.00000 0.01108 0.01090 1.88612 A26 1.56895 -0.00033 0.00000 -0.01086 -0.01077 1.55818 A27 1.63044 -0.00017 0.00000 0.00961 0.00959 1.64003 A28 2.21880 -0.00044 0.00000 -0.00180 -0.00186 2.21694 A29 1.88276 0.00049 0.00000 0.00512 0.00509 1.88785 A30 2.10836 -0.00016 0.00000 -0.00688 -0.00682 2.10154 A31 1.94440 -0.00027 0.00000 -0.00724 -0.00706 1.93734 A32 1.85024 -0.00012 0.00000 0.00565 0.00577 1.85602 A33 1.95918 0.00105 0.00000 0.00653 0.00604 1.96523 A34 1.86240 0.00044 0.00000 0.00190 0.00183 1.86423 A35 1.94487 -0.00079 0.00000 -0.00378 -0.00360 1.94127 A36 1.89698 -0.00030 0.00000 -0.00270 -0.00263 1.89435 A37 1.96056 -0.00027 0.00000 -0.00052 -0.00093 1.95963 A38 1.92445 -0.00009 0.00000 0.00352 0.00364 1.92809 A39 1.87588 0.00025 0.00000 -0.00434 -0.00422 1.87166 A40 1.93867 0.00035 0.00000 0.00060 0.00076 1.93943 A41 1.90034 -0.00028 0.00000 -0.00142 -0.00136 1.89898 A42 1.85989 0.00005 0.00000 0.00205 0.00200 1.86188 A43 1.85284 0.00044 0.00000 -0.00025 -0.00039 1.85245 A44 2.27841 0.00344 0.00000 0.01445 0.01451 2.29292 A45 2.15189 -0.00387 0.00000 -0.01419 -0.01412 2.13777 A46 1.84197 0.00302 0.00000 0.01159 0.01147 1.85344 A47 2.29035 0.00057 0.00000 0.00443 0.00449 2.29484 A48 2.15086 -0.00359 0.00000 -0.01604 -0.01598 2.13487 A49 1.93638 -0.00207 0.00000 -0.00463 -0.00474 1.93164 D1 -1.12187 -0.00012 0.00000 -0.00300 -0.00286 -1.12474 D2 -2.94610 -0.00002 0.00000 0.00413 0.00417 -2.94194 D3 0.58442 0.00021 0.00000 0.00162 0.00162 0.58605 D4 1.76692 0.00023 0.00000 -0.00166 -0.00150 1.76542 D5 -0.05731 0.00033 0.00000 0.00547 0.00553 -0.05178 D6 -2.80997 0.00056 0.00000 0.00296 0.00298 -2.80698 D7 -0.01621 -0.00041 0.00000 0.00941 0.00939 -0.00682 D8 2.87970 0.00017 0.00000 0.00482 0.00492 2.88462 D9 -2.91520 0.00050 0.00000 0.01851 0.01857 -2.89662 D10 -0.01929 0.00108 0.00000 0.01392 0.01411 -0.00519 D11 -3.00333 -0.00060 0.00000 -0.03859 -0.03859 -3.04192 D12 1.01953 -0.00034 0.00000 -0.02780 -0.02765 0.99188 D13 -0.92150 0.00118 0.00000 -0.01717 -0.01711 -0.93862 D14 -0.88635 -0.00060 0.00000 -0.04122 -0.04121 -0.92757 D15 3.13651 -0.00033 0.00000 -0.03043 -0.03027 3.10623 D16 1.19547 0.00119 0.00000 -0.01980 -0.01974 1.17574 D17 1.15687 -0.00020 0.00000 -0.03540 -0.03528 1.12159 D18 -1.10345 0.00007 0.00000 -0.02461 -0.02434 -1.12779 D19 -3.04449 0.00158 0.00000 -0.01399 -0.01380 -3.05829 D20 -0.47441 0.00005 0.00000 -0.03283 -0.03279 -0.50720 D21 -2.64697 -0.00014 0.00000 -0.03588 -0.03585 -2.68281 D22 1.61554 -0.00029 0.00000 -0.03774 -0.03776 1.57778 D23 1.28048 0.00044 0.00000 -0.03151 -0.03145 1.24903 D24 -0.89207 0.00025 0.00000 -0.03456 -0.03451 -0.92658 D25 -2.91275 0.00010 0.00000 -0.03642 -0.03642 -2.94917 D26 3.04497 0.00035 0.00000 -0.03399 -0.03393 3.01104 D27 0.87242 0.00016 0.00000 -0.03703 -0.03699 0.83543 D28 -1.14826 0.00001 0.00000 -0.03889 -0.03890 -1.18716 D29 1.13539 -0.00008 0.00000 0.00356 0.00340 1.13879 D30 -1.76592 0.00039 0.00000 0.01612 0.01615 -1.74977 D31 2.94777 0.00033 0.00000 0.00302 0.00291 2.95069 D32 0.04647 0.00080 0.00000 0.01558 0.01566 0.06213 D33 -0.62503 0.00066 0.00000 0.01214 0.01213 -0.61289 D34 2.75685 0.00113 0.00000 0.02470 0.02488 2.78173 D35 -0.94071 -0.00067 0.00000 -0.03064 -0.03083 -0.97154 D36 3.08741 -0.00026 0.00000 -0.02713 -0.02718 3.06023 D37 0.97812 -0.00007 0.00000 -0.01981 -0.01987 0.95826 D38 -3.05992 -0.00032 0.00000 -0.02842 -0.02858 -3.08850 D39 0.96820 0.00009 0.00000 -0.02491 -0.02493 0.94328 D40 -1.14109 0.00028 0.00000 -0.01759 -0.01761 -1.15870 D41 1.16150 -0.00037 0.00000 -0.02292 -0.02322 1.13828 D42 -1.09357 0.00003 0.00000 -0.01940 -0.01957 -1.11313 D43 3.08033 0.00022 0.00000 -0.01208 -0.01225 3.06807 D44 2.85810 -0.00031 0.00000 -0.04729 -0.04737 2.81073 D45 -1.40565 0.00001 0.00000 -0.04547 -0.04550 -1.45114 D46 0.66308 0.00014 0.00000 -0.04164 -0.04171 0.62137 D47 1.06683 -0.00042 0.00000 -0.04129 -0.04130 1.02553 D48 3.08627 -0.00010 0.00000 -0.03948 -0.03943 3.04684 D49 -1.12819 0.00004 0.00000 -0.03565 -0.03564 -1.16383 D50 -0.70402 -0.00017 0.00000 -0.03797 -0.03800 -0.74202 D51 1.31542 0.00015 0.00000 -0.03615 -0.03613 1.27929 D52 -2.89904 0.00029 0.00000 -0.03232 -0.03234 -2.93138 D53 -0.04357 -0.00039 0.00000 0.02899 0.02894 -0.01463 D54 1.76488 -0.00039 0.00000 0.02286 0.02273 1.78761 D55 -1.78212 -0.00067 0.00000 0.01214 0.01203 -1.77009 D56 -1.83795 0.00043 0.00000 0.03520 0.03523 -1.80272 D57 -0.02950 0.00043 0.00000 0.02908 0.02902 -0.00048 D58 2.70669 0.00015 0.00000 0.01836 0.01832 2.72501 D59 1.72602 0.00042 0.00000 0.01925 0.01933 1.74534 D60 -2.74872 0.00041 0.00000 0.01313 0.01311 -2.73560 D61 -0.01253 0.00014 0.00000 0.00241 0.00242 -0.01012 D62 1.84213 -0.00087 0.00000 -0.00245 -0.00249 1.83963 D63 -1.29415 -0.00058 0.00000 0.00183 0.00178 -1.29238 D64 -2.84862 0.00037 0.00000 0.00671 0.00669 -2.84193 D65 0.29829 0.00066 0.00000 0.01099 0.01096 0.30925 D66 -0.08794 -0.00002 0.00000 0.01319 0.01325 -0.07469 D67 3.05896 0.00026 0.00000 0.01747 0.01752 3.07649 D68 -1.80338 -0.00102 0.00000 -0.03349 -0.03349 -1.83687 D69 1.32707 -0.00057 0.00000 -0.03292 -0.03291 1.29416 D70 0.10876 -0.00018 0.00000 -0.01728 -0.01734 0.09142 D71 -3.04397 0.00027 0.00000 -0.01671 -0.01676 -3.06073 D72 2.87557 -0.00053 0.00000 -0.02602 -0.02608 2.84948 D73 -0.27717 -0.00008 0.00000 -0.02546 -0.02551 -0.30267 D74 -0.12347 0.00032 0.00000 0.05120 0.05122 -0.07225 D75 2.04120 0.00026 0.00000 0.05588 0.05588 2.09708 D76 -2.19913 0.00036 0.00000 0.05787 0.05793 -2.14120 D77 -2.31824 0.00048 0.00000 0.05873 0.05876 -2.25948 D78 -0.15357 0.00043 0.00000 0.06342 0.06343 -0.09014 D79 1.88928 0.00052 0.00000 0.06540 0.06547 1.95476 D80 1.91747 0.00060 0.00000 0.06028 0.06023 1.97770 D81 -2.20104 0.00054 0.00000 0.06496 0.06489 -2.13615 D82 -0.15819 0.00064 0.00000 0.06695 0.06694 -0.09125 D83 -0.16961 0.00053 0.00000 0.02774 0.02764 -0.14197 D84 2.98211 0.00006 0.00000 0.02701 0.02691 3.00902 D85 0.16107 -0.00018 0.00000 -0.02487 -0.02496 0.13611 D86 -2.98530 -0.00042 0.00000 -0.02865 -0.02868 -3.01398 Item Value Threshold Converged? Maximum Force 0.005363 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.111432 0.001800 NO RMS Displacement 0.026878 0.001200 NO Predicted change in Energy=-8.532329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.771541 2.005248 -0.231375 2 6 0 -4.468366 1.769957 0.123900 3 6 0 -5.436586 4.307799 0.266317 4 6 0 -6.268831 3.308063 -0.162791 5 1 0 -6.317927 1.254822 -0.768815 6 1 0 -7.192088 3.543861 -0.654381 7 6 0 -3.494924 2.972605 -1.505065 8 1 0 -2.544529 2.620115 -1.177523 9 6 0 -3.981407 4.249458 -1.409206 10 1 0 -3.486291 5.094709 -0.990828 11 1 0 -5.743857 5.331160 0.157563 12 1 0 -4.028412 0.816248 -0.100093 13 6 0 -4.405835 4.015961 1.341178 14 1 0 -3.625887 4.765664 1.344196 15 1 0 -4.923775 4.098039 2.291238 16 6 0 -3.808405 2.580073 1.224556 17 1 0 -2.737164 2.614281 1.078682 18 1 0 -3.978923 2.053515 2.157681 19 6 0 -5.018887 4.428139 -2.452306 20 6 0 -4.212710 2.285983 -2.601853 21 8 0 -5.183383 3.181631 -3.052381 22 8 0 -4.080387 1.199793 -3.073259 23 8 0 -5.647644 5.384160 -2.781264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371076 0.000000 3 C 2.379419 2.719995 0.000000 4 C 1.396183 2.385295 1.369758 0.000000 5 H 1.072621 2.117352 3.341995 2.141371 0.000000 6 H 2.136403 3.342322 2.124400 1.072225 2.452948 7 C 2.782275 2.246659 2.947980 3.099805 3.385585 8 H 3.418606 2.473382 3.646497 3.920889 4.033559 9 C 3.102958 2.955582 2.219983 2.769852 3.851918 10 H 3.917130 3.641574 2.450161 3.408852 4.776210 11 H 3.348692 3.782879 1.074016 2.114509 4.219510 12 H 2.114109 1.073915 3.782610 3.351499 2.425163 13 C 2.895004 2.555428 1.517545 2.496758 3.966366 14 H 3.834861 3.342627 2.156407 3.373539 4.902847 15 H 3.385567 3.213210 2.099352 2.907834 4.403574 16 C 2.510790 1.517656 2.560123 2.916915 3.468071 17 H 3.360747 2.149779 3.288589 3.807263 4.252438 18 H 2.987207 2.110978 3.283875 3.493159 3.830565 19 C 3.371857 3.742437 2.753155 2.838804 3.819893 20 C 2.850953 2.785924 3.716452 3.349821 2.975779 21 O 3.112536 3.548638 3.513705 3.089322 3.196006 22 O 3.403684 3.270694 4.759385 4.207720 3.212488 23 O 4.234894 4.784677 3.238958 3.398890 4.642269 6 7 8 9 10 6 H 0.000000 7 C 3.836537 0.000000 8 H 4.767262 1.065262 0.000000 9 C 3.372848 1.369748 2.184732 0.000000 10 H 4.031285 2.183538 2.654314 1.065189 0.000000 11 H 2.439481 3.658526 4.400900 2.594431 2.543878 12 H 4.213782 2.628390 2.572295 3.674632 4.403695 13 C 3.459530 3.165352 3.428805 2.792718 2.729013 14 H 4.266721 3.369051 3.483071 2.823842 2.362222 15 H 3.758860 4.209529 4.458405 3.821553 3.719095 16 C 3.988559 2.775461 2.714585 3.123056 3.366761 17 H 4.869699 2.716311 2.264421 3.226690 3.316110 18 H 4.522528 3.807190 3.674522 4.188658 4.405072 19 C 2.955890 2.310477 3.319106 1.482008 2.220154 20 C 3.775129 1.479733 2.218826 2.308927 3.318438 21 O 3.149049 2.299733 3.285414 2.298919 3.284812 22 O 4.585664 2.438208 2.823117 3.475532 4.456438 23 O 3.208682 3.475411 4.454352 2.438532 2.821505 11 12 13 14 15 11 H 0.000000 12 H 4.836690 0.000000 13 C 2.218332 3.529572 0.000000 14 H 2.492725 4.224439 1.081842 0.000000 15 H 2.597247 4.158160 1.085178 1.739863 0.000000 16 C 3.528871 2.216795 1.559583 2.196460 2.164736 17 H 4.155730 2.507938 2.195011 2.342813 2.907421 18 H 4.225923 2.575039 2.167978 2.853445 2.256250 19 C 2.855249 4.422635 3.864744 4.058054 4.755967 20 C 4.385419 2.907385 4.310177 4.697285 5.266071 21 O 3.903633 3.955376 4.539169 4.925936 5.427842 22 O 5.502139 2.998254 5.246330 5.695254 6.155401 23 O 2.940879 5.538629 4.517586 4.635672 5.282837 16 17 18 19 20 16 C 0.000000 17 H 1.081669 0.000000 18 H 1.084925 1.738005 0.000000 19 C 4.289514 4.578669 5.288889 0.000000 20 C 3.858933 3.978864 4.770940 2.293713 0.000000 21 O 4.532618 4.834414 5.465173 1.393173 1.395481 22 O 4.522208 4.587335 5.301120 3.418856 1.191445 23 O 5.224203 5.571562 6.186356 1.190599 3.419053 21 22 23 21 O 0.000000 22 O 2.268197 0.000000 23 O 2.267196 4.477776 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825873 -0.706202 1.430981 2 6 0 1.270407 -1.362567 0.312311 3 6 0 1.236960 1.357213 0.319693 4 6 0 0.804174 0.689807 1.434818 5 1 0 0.291079 -1.248688 2.186111 6 1 0 0.246878 1.203851 2.193004 7 6 0 -0.349568 -0.688319 -1.090739 8 1 0 0.051166 -1.331451 -1.839456 9 6 0 -0.342221 0.681403 -1.086648 10 1 0 0.066382 1.322811 -1.832481 11 1 0 1.062849 2.413888 0.238248 12 1 0 1.117643 -2.422487 0.231526 13 6 0 2.384955 0.790571 -0.495151 14 1 0 2.401168 1.215525 -1.489903 15 1 0 3.296880 1.111165 -0.001974 16 6 0 2.370967 -0.768082 -0.547129 17 1 0 2.289305 -1.123395 -1.565505 18 1 0 3.315114 -1.139285 -0.162606 19 6 0 -1.453768 1.146834 -0.223986 20 6 0 -1.455462 -1.146876 -0.221064 21 8 0 -2.004967 0.002516 0.348419 22 8 0 -1.867610 -2.237925 0.022422 23 8 0 -1.863967 2.239831 0.009722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2372450 0.8955093 0.6730245 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8426741744 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006646 0.000311 0.000395 Ang= 0.76 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610224670 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001558987 -0.001884459 0.000616586 2 6 -0.000221086 0.000818824 -0.000518979 3 6 -0.000334354 0.001063485 0.000832071 4 6 -0.000541110 -0.000949605 -0.000841646 5 1 -0.000379289 0.000643590 0.000067800 6 1 0.000179545 0.000557636 0.000069539 7 6 -0.000405622 0.000089490 -0.000252655 8 1 -0.000485196 0.000077062 0.000222213 9 6 0.000482126 0.000111167 -0.000358964 10 1 0.000387307 -0.000053715 -0.000077755 11 1 -0.000378081 -0.000124139 0.000242006 12 1 -0.000109710 -0.000122126 0.000043881 13 6 -0.000608478 -0.000077284 0.000805363 14 1 0.000061715 -0.000231550 -0.000687371 15 1 0.000380092 0.000417412 0.000143720 16 6 0.000315597 0.000086518 -0.000386813 17 1 0.000007819 -0.000093359 0.000404484 18 1 -0.000337461 -0.000053618 -0.000103473 19 6 0.001130423 -0.001802456 0.000043063 20 6 -0.000671441 0.000343531 -0.000854598 21 8 0.000446723 -0.000345953 0.000859198 22 8 0.000506596 -0.000587339 -0.000024142 23 8 -0.000985103 0.002116887 -0.000243530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116887 RMS 0.000646661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002287328 RMS 0.000289624 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 17 25 29 30 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 --- -0.12943 -0.00241 0.00421 0.00946 0.01516 Eigenvalues --- 0.01580 0.01755 0.02000 0.02041 0.02596 Eigenvalues --- 0.03097 0.03305 0.03424 0.03508 0.03718 Eigenvalues --- 0.04055 0.04446 0.04775 0.05084 0.05240 Eigenvalues --- 0.05711 0.05986 0.06941 0.07384 0.08948 Eigenvalues --- 0.09189 0.09367 0.09805 0.10251 0.10627 Eigenvalues --- 0.11321 0.11669 0.13280 0.13688 0.14347 Eigenvalues --- 0.15399 0.17323 0.21134 0.22277 0.26272 Eigenvalues --- 0.27692 0.28753 0.28788 0.29412 0.29586 Eigenvalues --- 0.29729 0.29958 0.30045 0.30195 0.30316 Eigenvalues --- 0.30406 0.30715 0.31323 0.31789 0.33299 Eigenvalues --- 0.35871 0.37073 0.42640 0.46747 0.51044 Eigenvalues --- 0.61886 0.72805 0.89518 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 -0.58798 -0.58277 -0.20848 0.16649 0.16462 R23 R13 D33 A27 D58 1 -0.12076 0.10630 -0.09745 0.09293 -0.09191 RFO step: Lambda0=8.045134240D-06 Lambda=-2.70146895D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05444790 RMS(Int)= 0.00227592 Iteration 2 RMS(Cart)= 0.00261668 RMS(Int)= 0.00050719 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00050718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59096 -0.00076 0.00000 0.00074 0.00075 2.59171 R2 2.63840 0.00063 0.00000 0.00048 0.00060 2.63900 R3 2.02696 -0.00029 0.00000 -0.00458 -0.00458 2.02238 R4 4.24557 -0.00001 0.00000 -0.09514 -0.09531 4.15026 R5 2.02941 0.00005 0.00000 0.00101 0.00101 2.03041 R6 2.86795 0.00011 0.00000 0.00266 0.00251 2.87047 R7 2.58847 0.00061 0.00000 0.01660 0.01671 2.60517 R8 4.19516 0.00084 0.00000 0.04373 0.04392 4.23908 R9 2.02960 -0.00003 0.00000 -0.00045 -0.00045 2.02915 R10 2.86774 -0.00004 0.00000 0.00187 0.00190 2.86965 R11 2.02621 -0.00006 0.00000 -0.00176 -0.00176 2.02445 R12 2.01305 -0.00039 0.00000 -0.00474 -0.00474 2.00832 R13 2.58845 -0.00017 0.00000 0.00449 0.00430 2.59275 R14 2.79629 0.00024 0.00000 0.00453 0.00438 2.80067 R15 2.01292 0.00011 0.00000 0.00041 0.00041 2.01333 R16 2.80059 -0.00027 0.00000 -0.01017 -0.01015 2.79044 R17 2.04438 -0.00012 0.00000 -0.00164 -0.00164 2.04275 R18 2.05069 -0.00002 0.00000 -0.00194 -0.00194 2.04875 R19 2.94718 0.00016 0.00000 0.00112 0.00097 2.94815 R20 2.04406 -0.00005 0.00000 -0.00129 -0.00129 2.04277 R21 2.05021 -0.00001 0.00000 0.00011 0.00011 2.05032 R22 2.63272 0.00023 0.00000 0.00461 0.00482 2.63754 R23 2.24991 0.00229 0.00000 0.01113 0.01113 2.26104 R24 2.63708 -0.00035 0.00000 -0.01022 -0.01009 2.62698 R25 2.25150 0.00060 0.00000 0.00185 0.00185 2.25336 A1 2.07824 -0.00001 0.00000 -0.00710 -0.00766 2.07058 A2 2.08741 0.00065 0.00000 0.03200 0.03228 2.11969 A3 2.08980 -0.00065 0.00000 -0.02362 -0.02328 2.06651 A4 1.70327 0.00011 0.00000 0.01697 0.01775 1.72101 A5 2.08030 -0.00015 0.00000 -0.00579 -0.00619 2.07410 A6 2.10556 0.00007 0.00000 -0.02222 -0.02377 2.08179 A7 1.71798 0.00000 0.00000 0.00271 0.00279 1.72077 A8 1.62250 0.00000 0.00000 0.04009 0.03967 1.66217 A9 2.03439 0.00004 0.00000 0.00550 0.00537 2.03976 A10 1.71393 -0.00020 0.00000 -0.01768 -0.01713 1.69680 A11 2.08276 0.00010 0.00000 -0.00786 -0.00764 2.07512 A12 2.08773 -0.00010 0.00000 0.01379 0.01262 2.10035 A13 1.70737 0.00018 0.00000 0.03612 0.03619 1.74356 A14 1.65520 0.00001 0.00000 -0.02831 -0.02861 1.62658 A15 2.03676 0.00000 0.00000 -0.00162 -0.00075 2.03600 A16 2.07149 -0.00005 0.00000 0.00765 0.00717 2.07866 A17 2.08217 0.00058 0.00000 0.02217 0.02252 2.10469 A18 2.10168 -0.00052 0.00000 -0.02751 -0.02734 2.07433 A19 1.55729 -0.00017 0.00000 -0.01569 -0.01538 1.54191 A20 1.86960 0.00020 0.00000 0.02077 0.02024 1.88983 A21 1.64973 0.00000 0.00000 0.00148 0.00165 1.65138 A22 2.21906 -0.00020 0.00000 -0.01191 -0.01182 2.20723 A23 2.10265 -0.00003 0.00000 0.00678 0.00690 2.10956 A24 1.88824 0.00022 0.00000 0.00355 0.00335 1.89160 A25 1.88612 -0.00012 0.00000 -0.01514 -0.01555 1.87057 A26 1.55818 0.00011 0.00000 0.01408 0.01403 1.57221 A27 1.64003 0.00007 0.00000 0.01853 0.01888 1.65890 A28 2.21694 -0.00004 0.00000 -0.00787 -0.00779 2.20914 A29 1.88785 -0.00003 0.00000 -0.00337 -0.00344 1.88441 A30 2.10154 0.00005 0.00000 0.00461 0.00447 2.10600 A31 1.93734 -0.00012 0.00000 -0.01904 -0.01831 1.91903 A32 1.85602 0.00014 0.00000 0.02242 0.02311 1.87913 A33 1.96523 -0.00009 0.00000 -0.00351 -0.00652 1.95871 A34 1.86423 0.00001 0.00000 0.00318 0.00297 1.86720 A35 1.94127 -0.00003 0.00000 -0.01339 -0.01316 1.92812 A36 1.89435 0.00012 0.00000 0.01339 0.01437 1.90872 A37 1.95963 0.00018 0.00000 0.01158 0.00852 1.96815 A38 1.92809 0.00001 0.00000 0.00772 0.00865 1.93674 A39 1.87166 -0.00011 0.00000 -0.01556 -0.01460 1.85706 A40 1.93943 -0.00005 0.00000 -0.00500 -0.00433 1.93511 A41 1.89898 -0.00006 0.00000 -0.00343 -0.00237 1.89661 A42 1.86188 0.00002 0.00000 0.00366 0.00322 1.86511 A43 1.85245 -0.00013 0.00000 -0.00162 -0.00192 1.85054 A44 2.29292 -0.00053 0.00000 -0.00452 -0.00439 2.28853 A45 2.13777 0.00066 0.00000 0.00623 0.00636 2.14412 A46 1.85344 -0.00036 0.00000 -0.00956 -0.01011 1.84333 A47 2.29484 -0.00035 0.00000 -0.00580 -0.00557 2.28927 A48 2.13487 0.00071 0.00000 0.01547 0.01571 2.15058 A49 1.93164 0.00028 0.00000 0.00488 0.00460 1.93624 D1 -1.12474 0.00000 0.00000 -0.01118 -0.01109 -1.13583 D2 -2.94194 -0.00003 0.00000 -0.02310 -0.02340 -2.96534 D3 0.58605 0.00008 0.00000 0.04186 0.04077 0.62681 D4 1.76542 -0.00015 0.00000 -0.00893 -0.00849 1.75693 D5 -0.05178 -0.00018 0.00000 -0.02085 -0.02080 -0.07258 D6 -2.80698 -0.00006 0.00000 0.04411 0.04337 -2.76361 D7 -0.00682 -0.00014 0.00000 0.00564 0.00547 -0.00135 D8 2.88462 -0.00017 0.00000 0.01179 0.01219 2.89681 D9 -2.89662 -0.00018 0.00000 -0.00476 -0.00514 -2.90177 D10 -0.00519 -0.00021 0.00000 0.00139 0.00158 -0.00361 D11 -3.04192 0.00006 0.00000 -0.03597 -0.03597 -3.07789 D12 0.99188 0.00028 0.00000 -0.02196 -0.02185 0.97004 D13 -0.93862 0.00001 0.00000 -0.03043 -0.03024 -0.96886 D14 -0.92757 -0.00007 0.00000 -0.03702 -0.03709 -0.96466 D15 3.10623 0.00016 0.00000 -0.02302 -0.02297 3.08327 D16 1.17574 -0.00012 0.00000 -0.03149 -0.03136 1.14438 D17 1.12159 -0.00003 0.00000 -0.02327 -0.02293 1.09866 D18 -1.12779 0.00019 0.00000 -0.00927 -0.00880 -1.13659 D19 -3.05829 -0.00008 0.00000 -0.01774 -0.01720 -3.07549 D20 -0.50720 -0.00010 0.00000 -0.12452 -0.12456 -0.63176 D21 -2.68281 -0.00018 0.00000 -0.13236 -0.13190 -2.81472 D22 1.57778 -0.00015 0.00000 -0.13198 -0.13195 1.44583 D23 1.24903 0.00004 0.00000 -0.08369 -0.08442 1.16461 D24 -0.92658 -0.00004 0.00000 -0.09153 -0.09177 -1.01835 D25 -2.94917 0.00000 0.00000 -0.09115 -0.09181 -3.04098 D26 3.01104 0.00005 0.00000 -0.05900 -0.05933 2.95170 D27 0.83543 -0.00003 0.00000 -0.06684 -0.06668 0.76875 D28 -1.18716 0.00000 0.00000 -0.06646 -0.06672 -1.25388 D29 1.13879 -0.00002 0.00000 -0.01712 -0.01700 1.12179 D30 -1.74977 -0.00015 0.00000 -0.03073 -0.03086 -1.78063 D31 2.95069 0.00010 0.00000 0.01248 0.01305 2.96373 D32 0.06213 -0.00004 0.00000 -0.00114 -0.00082 0.06131 D33 -0.61289 0.00011 0.00000 0.02345 0.02417 -0.58873 D34 2.78173 -0.00002 0.00000 0.00983 0.01030 2.79203 D35 -0.97154 0.00021 0.00000 -0.02038 -0.02031 -0.99185 D36 3.06023 0.00023 0.00000 -0.01388 -0.01371 3.04653 D37 0.95826 0.00017 0.00000 -0.02002 -0.02019 0.93807 D38 -3.08850 0.00011 0.00000 -0.01691 -0.01696 -3.10546 D39 0.94328 0.00013 0.00000 -0.01042 -0.01035 0.93292 D40 -1.15870 0.00008 0.00000 -0.01656 -0.01683 -1.17554 D41 1.13828 0.00007 0.00000 -0.01567 -0.01593 1.12235 D42 -1.11313 0.00010 0.00000 -0.00918 -0.00932 -1.12246 D43 3.06807 0.00004 0.00000 -0.01531 -0.01581 3.05227 D44 2.81073 -0.00032 0.00000 -0.14410 -0.14414 2.66660 D45 -1.45114 -0.00029 0.00000 -0.13732 -0.13712 -1.58826 D46 0.62137 -0.00011 0.00000 -0.10870 -0.10829 0.51308 D47 1.02553 -0.00006 0.00000 -0.10932 -0.10922 0.91631 D48 3.04684 -0.00004 0.00000 -0.10255 -0.10221 2.94463 D49 -1.16383 0.00014 0.00000 -0.07393 -0.07338 -1.23721 D50 -0.74202 -0.00028 0.00000 -0.13501 -0.13498 -0.87699 D51 1.27929 -0.00025 0.00000 -0.12824 -0.12796 1.15133 D52 -2.93138 -0.00007 0.00000 -0.09962 -0.09913 -3.03051 D53 -0.01463 -0.00005 0.00000 0.03220 0.03232 0.01769 D54 1.78761 -0.00002 0.00000 0.03433 0.03417 1.82178 D55 -1.77009 -0.00007 0.00000 0.01869 0.01861 -1.75147 D56 -1.80272 0.00010 0.00000 0.04152 0.04182 -1.76090 D57 -0.00048 0.00013 0.00000 0.04365 0.04368 0.04320 D58 2.72501 0.00008 0.00000 0.02801 0.02812 2.75313 D59 1.74534 0.00011 0.00000 0.04336 0.04357 1.78891 D60 -2.73560 0.00014 0.00000 0.04549 0.04542 -2.69018 D61 -0.01012 0.00009 0.00000 0.02985 0.02987 0.01975 D62 1.83963 0.00009 0.00000 -0.02493 -0.02525 1.81438 D63 -1.29238 0.00012 0.00000 -0.03908 -0.03940 -1.33177 D64 -2.84193 -0.00011 0.00000 -0.04167 -0.04156 -2.88349 D65 0.30925 -0.00008 0.00000 -0.05582 -0.05571 0.25354 D66 -0.07469 -0.00017 0.00000 -0.04846 -0.04831 -0.12300 D67 3.07649 -0.00014 0.00000 -0.06262 -0.06245 3.01404 D68 -1.83687 0.00011 0.00000 0.00904 0.00927 -1.82760 D69 1.29416 0.00005 0.00000 0.02013 0.02034 1.31450 D70 0.09142 0.00000 0.00000 -0.00086 -0.00098 0.09044 D71 -3.06073 -0.00006 0.00000 0.01023 0.01008 -3.05065 D72 2.84948 -0.00007 0.00000 -0.01863 -0.01875 2.83073 D73 -0.30267 -0.00013 0.00000 -0.00755 -0.00769 -0.31036 D74 -0.07225 -0.00005 0.00000 0.14392 0.14406 0.07181 D75 2.09708 0.00006 0.00000 0.15892 0.15857 2.25565 D76 -2.14120 0.00002 0.00000 0.15840 0.15856 -1.98265 D77 -2.25948 0.00020 0.00000 0.18246 0.18287 -2.07660 D78 -0.09014 0.00032 0.00000 0.19745 0.19738 0.10724 D79 1.95476 0.00027 0.00000 0.19693 0.19737 2.15212 D80 1.97770 0.00014 0.00000 0.17816 0.17822 2.15592 D81 -2.13615 0.00025 0.00000 0.19315 0.19273 -1.94342 D82 -0.09125 0.00021 0.00000 0.19263 0.19271 0.10146 D83 -0.14197 -0.00015 0.00000 -0.03208 -0.03211 -0.17407 D84 3.00902 -0.00009 0.00000 -0.04187 -0.04195 2.96707 D85 0.13611 0.00018 0.00000 0.04894 0.04873 0.18483 D86 -3.01398 0.00015 0.00000 0.06136 0.06133 -2.95266 Item Value Threshold Converged? Maximum Force 0.002287 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.269826 0.001800 NO RMS Displacement 0.054470 0.001200 NO Predicted change in Energy=-1.401117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.763327 2.001850 -0.251611 2 6 0 -4.451641 1.782787 0.083691 3 6 0 -5.449260 4.308511 0.299683 4 6 0 -6.274909 3.296624 -0.141819 5 1 0 -6.328831 1.275672 -0.797684 6 1 0 -7.209699 3.553917 -0.597490 7 6 0 -3.504597 2.986751 -1.490152 8 1 0 -2.560198 2.656606 -1.131593 9 6 0 -4.004571 4.262270 -1.415776 10 1 0 -3.506397 5.117415 -1.021262 11 1 0 -5.789300 5.324453 0.227305 12 1 0 -4.008160 0.832950 -0.152047 13 6 0 -4.368840 4.023371 1.327978 14 1 0 -3.555636 4.726244 1.213185 15 1 0 -4.796559 4.191587 2.309886 16 6 0 -3.840508 2.558218 1.238048 17 1 0 -2.760858 2.540534 1.187338 18 1 0 -4.121708 2.031430 2.143920 19 6 0 -5.038261 4.407984 -2.460145 20 6 0 -4.183590 2.282846 -2.603685 21 8 0 -5.183960 3.145408 -3.036968 22 8 0 -3.984790 1.214258 -3.094068 23 8 0 -5.672156 5.359598 -2.812563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371472 0.000000 3 C 2.392331 2.724184 0.000000 4 C 1.396499 2.380517 1.378599 0.000000 5 H 1.070198 2.134907 3.343048 2.125397 0.000000 6 H 2.149544 3.347804 2.115059 1.071293 2.450797 7 C 2.757875 2.196224 2.955042 3.096554 3.373959 8 H 3.385721 2.412059 3.622709 3.897223 4.027538 9 C 3.091601 2.931912 2.243226 2.776665 3.834578 10 H 3.923370 3.637877 2.484741 3.428317 4.772327 11 H 3.357042 3.788583 1.073781 2.117584 4.211214 12 H 2.111126 1.074448 3.789506 3.347827 2.449156 13 C 2.919973 2.564240 1.518553 2.514272 3.988715 14 H 3.800243 3.277578 2.143548 3.357722 4.862165 15 H 3.505832 3.298065 2.116745 2.999557 4.528510 16 C 2.495167 1.518986 2.555805 2.894060 3.461340 17 H 3.372769 2.156609 3.337841 3.832347 4.274414 18 H 2.904196 2.101244 3.216940 3.385498 3.754410 19 C 3.345568 3.702281 2.792036 2.852903 3.773689 20 C 2.847240 2.746615 3.759625 3.385578 2.979613 21 O 3.066203 3.483036 3.543505 3.097567 3.133853 22 O 3.444279 3.261798 4.820438 4.277460 3.282024 23 O 4.223891 4.761462 3.292497 3.428126 4.601023 6 7 8 9 10 6 H 0.000000 7 C 3.853090 0.000000 8 H 4.765322 1.062755 0.000000 9 C 3.382928 1.372026 2.178332 0.000000 10 H 4.042097 2.181648 2.638758 1.065407 0.000000 11 H 2.415082 3.692476 4.403534 2.648246 2.610255 12 H 4.225155 2.585142 2.526228 3.654759 4.400448 13 C 3.463855 3.124636 3.344955 2.778120 2.731239 14 H 4.243238 3.215038 3.282115 2.707075 2.268963 15 H 3.831802 4.190595 4.381923 3.809567 3.690287 16 C 3.963845 2.782004 2.695194 3.158083 3.430101 17 H 4.899464 2.814464 2.330489 3.359673 3.474775 18 H 4.401021 3.807879 3.682139 4.202595 4.463215 19 C 2.985642 2.304976 3.312577 1.476636 2.218171 20 C 3.846787 1.482049 2.223095 2.315447 3.316238 21 O 3.197116 2.288684 3.279254 2.294908 3.281174 22 O 4.701802 2.438210 2.821550 3.479574 4.445225 23 O 3.245161 3.475268 4.451529 2.436387 2.820979 11 12 13 14 15 11 H 0.000000 12 H 4.846645 0.000000 13 C 2.218558 3.535442 0.000000 14 H 2.513776 4.150466 1.080975 0.000000 15 H 2.570227 4.238293 1.084151 1.740258 0.000000 16 C 3.531494 2.221940 1.560095 2.186802 2.175032 17 H 4.224137 2.503109 2.191847 2.325869 2.851345 18 H 4.159120 2.592433 2.166718 2.906669 2.269195 19 C 2.937068 4.378276 3.865996 3.974018 4.781051 20 C 4.454681 2.853683 4.303686 4.575261 5.306807 21 O 3.971166 3.879786 4.526366 4.818120 5.461998 22 O 5.584039 2.966721 5.252914 5.574106 6.223037 23 O 3.042328 5.507974 4.541829 4.592107 5.326388 16 17 18 19 20 16 C 0.000000 17 H 1.080985 0.000000 18 H 1.084981 1.739583 0.000000 19 C 4.304983 4.688077 5.261701 0.000000 20 C 3.866839 4.057391 4.754660 2.295055 0.000000 21 O 4.519448 4.907347 5.404713 1.395726 1.390139 22 O 4.538092 4.646231 5.303116 3.422214 1.192425 23 O 5.254532 5.694031 6.168251 1.196491 3.424305 21 22 23 21 O 0.000000 22 O 2.273898 0.000000 23 O 2.278450 4.484451 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804119 -0.687271 1.439468 2 6 0 1.213656 -1.365243 0.319839 3 6 0 1.294423 1.357663 0.298814 4 6 0 0.844582 0.708601 1.428813 5 1 0 0.253885 -1.174662 2.217297 6 1 0 0.333073 1.274585 2.180935 7 6 0 -0.348149 -0.684662 -1.066154 8 1 0 0.069331 -1.326541 -1.803143 9 6 0 -0.341801 0.687262 -1.081548 10 1 0 0.049430 1.311708 -1.851027 11 1 0 1.171110 2.421989 0.228045 12 1 0 1.032584 -2.422577 0.259058 13 6 0 2.385911 0.739908 -0.557362 14 1 0 2.290060 1.079788 -1.579029 15 1 0 3.338370 1.105122 -0.190179 16 6 0 2.371759 -0.818965 -0.497286 17 1 0 2.377397 -1.242800 -1.491701 18 1 0 3.278824 -1.155837 -0.006434 19 6 0 -1.442320 1.157627 -0.216639 20 6 0 -1.471365 -1.137239 -0.211737 21 8 0 -1.983892 0.014729 0.373731 22 8 0 -1.915302 -2.225457 -0.010289 23 8 0 -1.858176 2.258621 -0.001076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362450 0.8930710 0.6707577 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3768646943 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.005790 -0.001124 0.006811 Ang= 1.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609665645 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006250828 0.007107067 -0.000693218 2 6 0.000061520 -0.000970228 -0.000101204 3 6 -0.001164099 -0.006454924 -0.002766390 4 6 0.004854415 0.004557765 0.004204741 5 1 0.001615509 -0.002816884 -0.000850275 6 1 -0.000945466 -0.002374202 -0.000910204 7 6 -0.000218627 -0.002571193 0.003705991 8 1 0.003039109 -0.000027280 -0.001944383 9 6 -0.001142540 0.000222569 0.001757499 10 1 -0.001047516 0.000015280 0.000487934 11 1 0.000840348 0.000362011 -0.000820520 12 1 0.000648230 0.000404578 0.000428203 13 6 0.001889423 0.000212221 -0.003512541 14 1 0.000122101 0.000992247 0.001638632 15 1 -0.000555434 -0.000669907 0.000088865 16 6 -0.001126196 -0.000354644 0.001284740 17 1 0.000485489 -0.000137349 -0.000538139 18 1 0.000397410 -0.000142401 0.000135656 19 6 -0.002886908 0.007931836 -0.002407297 20 6 0.004109863 0.001247231 0.002020917 21 8 -0.003328582 0.001067627 -0.003852428 22 8 -0.002533976 0.000970213 0.000787528 23 8 0.003136755 -0.008571636 0.001855891 ------------------------------------------------------------------- Cartesian Forces: Max 0.008571636 RMS 0.002717010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009025819 RMS 0.001195829 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 23 24 30 31 32 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 --- -0.12949 0.00129 0.00429 0.00904 0.01432 Eigenvalues --- 0.01608 0.01753 0.02008 0.02081 0.02561 Eigenvalues --- 0.03076 0.03318 0.03486 0.03504 0.03845 Eigenvalues --- 0.04053 0.04465 0.04781 0.05076 0.05253 Eigenvalues --- 0.05694 0.05996 0.06943 0.07415 0.08972 Eigenvalues --- 0.09177 0.09367 0.09801 0.10437 0.10729 Eigenvalues --- 0.11438 0.11727 0.13327 0.13699 0.14409 Eigenvalues --- 0.15434 0.17334 0.21240 0.22473 0.26335 Eigenvalues --- 0.27775 0.28749 0.28799 0.29405 0.29586 Eigenvalues --- 0.29756 0.29962 0.30051 0.30200 0.30309 Eigenvalues --- 0.30400 0.30730 0.31321 0.31833 0.33468 Eigenvalues --- 0.35922 0.37114 0.42713 0.46590 0.51010 Eigenvalues --- 0.61786 0.73039 0.89599 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 -0.59105 -0.58173 -0.20959 0.16449 0.16389 R23 R13 D33 A27 D58 1 -0.12152 0.10719 -0.09665 0.09545 -0.09103 RFO step: Lambda0=7.159561147D-05 Lambda=-1.33126489D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01710972 RMS(Int)= 0.00024810 Iteration 2 RMS(Cart)= 0.00027196 RMS(Int)= 0.00006359 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59171 0.00179 0.00000 -0.00094 -0.00097 2.59073 R2 2.63900 -0.00311 0.00000 -0.00137 -0.00139 2.63761 R3 2.02238 0.00149 0.00000 0.00374 0.00374 2.02612 R4 4.15026 -0.00034 0.00000 0.06400 0.06394 4.21420 R5 2.03041 -0.00018 0.00000 -0.00086 -0.00086 2.02955 R6 2.87047 -0.00063 0.00000 -0.00243 -0.00243 2.86804 R7 2.60517 -0.00430 0.00000 -0.01354 -0.01352 2.59165 R8 4.23908 -0.00250 0.00000 -0.02742 -0.02735 4.21174 R9 2.02915 0.00013 0.00000 0.00058 0.00058 2.02973 R10 2.86965 0.00015 0.00000 -0.00077 -0.00077 2.86888 R11 2.02445 0.00064 0.00000 0.00162 0.00162 2.02607 R12 2.00832 0.00205 0.00000 0.00455 0.00455 2.01286 R13 2.59275 0.00081 0.00000 -0.00260 -0.00258 2.59017 R14 2.80067 -0.00074 0.00000 -0.00252 -0.00255 2.79812 R15 2.01333 -0.00030 0.00000 -0.00059 -0.00059 2.01274 R16 2.79044 0.00205 0.00000 0.00781 0.00784 2.79828 R17 2.04275 0.00056 0.00000 0.00125 0.00125 2.04400 R18 2.04875 0.00020 0.00000 0.00144 0.00144 2.05019 R19 2.94815 -0.00053 0.00000 -0.00080 -0.00080 2.94735 R20 2.04277 0.00051 0.00000 0.00123 0.00123 2.04400 R21 2.05032 0.00008 0.00000 0.00010 0.00010 2.05042 R22 2.63754 -0.00072 0.00000 -0.00391 -0.00389 2.63365 R23 2.26104 -0.00903 0.00000 -0.00851 -0.00851 2.25253 R24 2.62698 0.00201 0.00000 0.00785 0.00784 2.63482 R25 2.25336 -0.00162 0.00000 -0.00123 -0.00123 2.25213 A1 2.07058 -0.00012 0.00000 0.00328 0.00325 2.07383 A2 2.11969 -0.00279 0.00000 -0.02337 -0.02334 2.09635 A3 2.06651 0.00291 0.00000 0.01927 0.01928 2.08579 A4 1.72101 -0.00011 0.00000 -0.01031 -0.01018 1.71083 A5 2.07410 0.00059 0.00000 0.00650 0.00635 2.08045 A6 2.08179 -0.00010 0.00000 0.01026 0.01001 2.09180 A7 1.72077 -0.00009 0.00000 -0.00462 -0.00462 1.71615 A8 1.66217 0.00013 0.00000 -0.01733 -0.01734 1.64484 A9 2.03976 -0.00047 0.00000 -0.00260 -0.00280 2.03696 A10 1.69680 0.00091 0.00000 0.01121 0.01127 1.70807 A11 2.07512 -0.00044 0.00000 0.00360 0.00364 2.07876 A12 2.10035 0.00067 0.00000 -0.00052 -0.00063 2.09972 A13 1.74356 -0.00076 0.00000 -0.02290 -0.02292 1.72064 A14 1.62658 -0.00027 0.00000 0.00856 0.00852 1.63511 A15 2.03600 -0.00017 0.00000 -0.00206 -0.00200 2.03400 A16 2.07866 0.00059 0.00000 -0.00291 -0.00290 2.07576 A17 2.10469 -0.00281 0.00000 -0.01904 -0.01902 2.08567 A18 2.07433 0.00218 0.00000 0.01977 0.01971 2.09404 A19 1.54191 0.00087 0.00000 0.01809 0.01809 1.56000 A20 1.88983 -0.00087 0.00000 -0.00966 -0.00976 1.88008 A21 1.65138 0.00042 0.00000 -0.01063 -0.01066 1.64072 A22 2.20723 0.00088 0.00000 0.00847 0.00854 2.21577 A23 2.10956 0.00014 0.00000 -0.00578 -0.00570 2.10386 A24 1.89160 -0.00119 0.00000 -0.00319 -0.00334 1.88826 A25 1.87057 0.00006 0.00000 0.00577 0.00579 1.87636 A26 1.57221 -0.00019 0.00000 -0.01424 -0.01426 1.55795 A27 1.65890 -0.00007 0.00000 -0.00412 -0.00414 1.65477 A28 2.20914 0.00021 0.00000 0.00573 0.00576 2.21491 A29 1.88441 0.00010 0.00000 0.00333 0.00328 1.88768 A30 2.10600 -0.00024 0.00000 -0.00351 -0.00358 2.10242 A31 1.91903 0.00049 0.00000 0.01066 0.01060 1.92963 A32 1.87913 -0.00029 0.00000 -0.01134 -0.01134 1.86779 A33 1.95871 0.00000 0.00000 0.00378 0.00358 1.96229 A34 1.86720 -0.00025 0.00000 -0.00435 -0.00428 1.86292 A35 1.92812 0.00046 0.00000 0.01010 0.00997 1.93808 A36 1.90872 -0.00045 0.00000 -0.01001 -0.00995 1.89877 A37 1.96815 -0.00099 0.00000 -0.00462 -0.00472 1.96343 A38 1.93674 0.00002 0.00000 -0.00362 -0.00360 1.93315 A39 1.85706 0.00034 0.00000 0.00501 0.00505 1.86211 A40 1.93511 0.00055 0.00000 0.00319 0.00318 1.93829 A41 1.89661 0.00028 0.00000 0.00118 0.00124 1.89785 A42 1.86511 -0.00017 0.00000 -0.00076 -0.00077 1.86434 A43 1.85054 0.00085 0.00000 0.00145 0.00136 1.85190 A44 2.28853 0.00195 0.00000 0.00414 0.00417 2.29269 A45 2.14412 -0.00280 0.00000 -0.00559 -0.00556 2.13856 A46 1.84333 0.00215 0.00000 0.00799 0.00781 1.85114 A47 2.28927 0.00068 0.00000 0.00473 0.00479 2.29406 A48 2.15058 -0.00282 0.00000 -0.01268 -0.01262 2.13796 A49 1.93624 -0.00184 0.00000 -0.00293 -0.00313 1.93311 D1 -1.13583 -0.00010 0.00000 0.00335 0.00336 -1.13247 D2 -2.96534 -0.00010 0.00000 0.01313 0.01316 -2.95218 D3 0.62681 -0.00004 0.00000 -0.02052 -0.02067 0.60615 D4 1.75693 0.00030 0.00000 0.00242 0.00250 1.75943 D5 -0.07258 0.00029 0.00000 0.01221 0.01230 -0.06028 D6 -2.76361 0.00036 0.00000 -0.02145 -0.02153 -2.78515 D7 -0.00135 0.00037 0.00000 0.00951 0.00945 0.00810 D8 2.89681 0.00048 0.00000 0.00207 0.00220 2.89901 D9 -2.90177 0.00079 0.00000 0.01648 0.01643 -2.88533 D10 -0.00361 0.00090 0.00000 0.00905 0.00918 0.00558 D11 -3.07789 -0.00003 0.00000 0.01043 0.01047 -3.06742 D12 0.97004 -0.00112 0.00000 -0.00372 -0.00368 0.96635 D13 -0.96886 0.00018 0.00000 0.00587 0.00590 -0.96296 D14 -0.96466 0.00054 0.00000 0.01323 0.01323 -0.95143 D15 3.08327 -0.00056 0.00000 -0.00092 -0.00092 3.08235 D16 1.14438 0.00075 0.00000 0.00867 0.00866 1.15303 D17 1.09866 0.00006 0.00000 0.00588 0.00587 1.10453 D18 -1.13659 -0.00103 0.00000 -0.00827 -0.00828 -1.14488 D19 -3.07549 0.00027 0.00000 0.00132 0.00130 -3.07419 D20 -0.63176 0.00021 0.00000 0.03629 0.03629 -0.59548 D21 -2.81472 0.00021 0.00000 0.03842 0.03845 -2.77627 D22 1.44583 0.00021 0.00000 0.03833 0.03835 1.48418 D23 1.16461 0.00014 0.00000 0.01621 0.01610 1.18071 D24 -1.01835 0.00014 0.00000 0.01834 0.01826 -1.00008 D25 -3.04098 0.00014 0.00000 0.01824 0.01816 -3.02282 D26 2.95170 0.00001 0.00000 0.00107 0.00106 2.95277 D27 0.76875 0.00001 0.00000 0.00320 0.00323 0.77198 D28 -1.25388 0.00001 0.00000 0.00310 0.00312 -1.25076 D29 1.12179 0.00013 0.00000 0.00719 0.00722 1.12901 D30 -1.78063 0.00073 0.00000 0.01988 0.01996 -1.76067 D31 2.96373 -0.00034 0.00000 -0.01193 -0.01188 2.95185 D32 0.06131 0.00026 0.00000 0.00077 0.00086 0.06217 D33 -0.58873 -0.00024 0.00000 -0.00961 -0.00958 -0.59830 D34 2.79203 0.00036 0.00000 0.00308 0.00317 2.79520 D35 -0.99185 -0.00053 0.00000 -0.00435 -0.00437 -0.99622 D36 3.04653 -0.00069 0.00000 -0.00630 -0.00633 3.04020 D37 0.93807 -0.00043 0.00000 -0.00107 -0.00117 0.93690 D38 -3.10546 -0.00013 0.00000 -0.00545 -0.00541 -3.11087 D39 0.93292 -0.00029 0.00000 -0.00741 -0.00738 0.92555 D40 -1.17554 -0.00003 0.00000 -0.00218 -0.00221 -1.17775 D41 1.12235 0.00023 0.00000 -0.00173 -0.00169 1.12066 D42 -1.12246 0.00006 0.00000 -0.00369 -0.00365 -1.12611 D43 3.05227 0.00032 0.00000 0.00154 0.00151 3.05378 D44 2.66660 0.00086 0.00000 0.04820 0.04827 2.71486 D45 -1.58826 0.00067 0.00000 0.04235 0.04238 -1.54588 D46 0.51308 -0.00008 0.00000 0.02475 0.02482 0.53789 D47 0.91631 -0.00014 0.00000 0.02998 0.03001 0.94631 D48 2.94463 -0.00034 0.00000 0.02413 0.02412 2.96875 D49 -1.23721 -0.00108 0.00000 0.00653 0.00655 -1.23066 D50 -0.87699 0.00090 0.00000 0.05174 0.05179 -0.82521 D51 1.15133 0.00070 0.00000 0.04589 0.04590 1.19723 D52 -3.03051 -0.00005 0.00000 0.02829 0.02834 -3.00218 D53 0.01769 0.00007 0.00000 -0.00002 -0.00003 0.01766 D54 1.82178 -0.00003 0.00000 -0.01143 -0.01147 1.81031 D55 -1.75147 0.00009 0.00000 0.00106 0.00106 -1.75041 D56 -1.76090 -0.00081 0.00000 -0.02043 -0.02043 -1.78132 D57 0.04320 -0.00091 0.00000 -0.03185 -0.03187 0.01133 D58 2.75313 -0.00079 0.00000 -0.01935 -0.01934 2.73379 D59 1.78891 -0.00029 0.00000 -0.01723 -0.01723 1.77168 D60 -2.69018 -0.00039 0.00000 -0.02864 -0.02868 -2.71885 D61 0.01975 -0.00027 0.00000 -0.01615 -0.01615 0.00361 D62 1.81438 -0.00071 0.00000 0.01614 0.01615 1.83053 D63 -1.33177 -0.00006 0.00000 0.02852 0.02852 -1.30325 D64 -2.88349 0.00057 0.00000 0.03040 0.03041 -2.85309 D65 0.25354 0.00122 0.00000 0.04277 0.04278 0.29632 D66 -0.12300 0.00031 0.00000 0.03132 0.03137 -0.09163 D67 3.01404 0.00096 0.00000 0.04370 0.04374 3.05777 D68 -1.82760 0.00012 0.00000 -0.00996 -0.01001 -1.83760 D69 1.31450 -0.00041 0.00000 -0.01890 -0.01894 1.29556 D70 0.09044 0.00017 0.00000 -0.00463 -0.00467 0.08577 D71 -3.05065 -0.00035 0.00000 -0.01357 -0.01360 -3.06425 D72 2.83073 0.00041 0.00000 0.00957 0.00950 2.84023 D73 -0.31036 -0.00012 0.00000 0.00063 0.00057 -0.30979 D74 0.07181 0.00052 0.00000 -0.03403 -0.03398 0.03783 D75 2.25565 0.00024 0.00000 -0.03985 -0.03986 2.21580 D76 -1.98265 0.00051 0.00000 -0.03822 -0.03821 -2.02085 D77 -2.07660 -0.00044 0.00000 -0.05790 -0.05788 -2.13449 D78 0.10724 -0.00073 0.00000 -0.06372 -0.06375 0.04348 D79 2.15212 -0.00045 0.00000 -0.06210 -0.06211 2.09002 D80 2.15592 -0.00014 0.00000 -0.05252 -0.05247 2.10345 D81 -1.94342 -0.00043 0.00000 -0.05834 -0.05834 -2.00176 D82 0.10146 -0.00015 0.00000 -0.05671 -0.05669 0.04477 D83 -0.17407 0.00034 0.00000 0.02650 0.02643 -0.14765 D84 2.96707 0.00081 0.00000 0.03452 0.03438 3.00145 D85 0.18483 -0.00030 0.00000 -0.03503 -0.03510 0.14973 D86 -2.95266 -0.00090 0.00000 -0.04622 -0.04615 -2.99881 Item Value Threshold Converged? Maximum Force 0.009026 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.070220 0.001800 NO RMS Displacement 0.017110 0.001200 NO Predicted change in Energy=-6.768480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.769384 2.006049 -0.246464 2 6 0 -4.463848 1.773928 0.101698 3 6 0 -5.440684 4.305955 0.285995 4 6 0 -6.271623 3.304521 -0.147050 5 1 0 -6.318465 1.268212 -0.797527 6 1 0 -7.203284 3.547771 -0.618579 7 6 0 -3.494568 2.992432 -1.494832 8 1 0 -2.541757 2.659587 -1.154342 9 6 0 -4.000384 4.263800 -1.414332 10 1 0 -3.515729 5.120362 -1.007097 11 1 0 -5.762850 5.326800 0.197967 12 1 0 -4.019147 0.825405 -0.134962 13 6 0 -4.372452 4.019031 1.325862 14 1 0 -3.565522 4.735204 1.249087 15 1 0 -4.829060 4.165947 2.298983 16 6 0 -3.834454 2.557678 1.238807 17 1 0 -2.755601 2.544664 1.162364 18 1 0 -4.090539 2.036768 2.155524 19 6 0 -5.038085 4.414613 -2.459873 20 6 0 -4.187672 2.288199 -2.597620 21 8 0 -5.177276 3.159878 -3.050277 22 8 0 -4.021949 1.206772 -3.070245 23 8 0 -5.683424 5.357707 -2.798916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370956 0.000000 3 C 2.383510 2.720172 0.000000 4 C 1.395764 2.381731 1.371443 0.000000 5 H 1.072178 2.122253 3.342514 2.138193 0.000000 6 H 2.138095 3.342130 2.121286 1.072149 2.451799 7 C 2.775997 2.230058 2.946871 3.102572 3.381355 8 H 3.415981 2.460988 3.631649 3.916948 4.040639 9 C 3.096888 2.951713 2.228756 2.772138 3.837642 10 H 3.918732 3.650613 2.457803 3.410559 4.768470 11 H 3.350365 3.784121 1.074087 2.113646 4.215668 12 H 2.114162 1.073994 3.783147 3.349599 2.433502 13 C 2.911309 2.558792 1.518147 2.507358 3.982807 14 H 3.813393 3.300401 2.151287 3.364378 4.877229 15 H 3.468237 3.268516 2.108509 2.967511 4.494838 16 C 2.500855 1.517701 2.558183 2.901408 3.461168 17 H 3.370132 2.153406 3.328640 3.828102 4.261984 18 H 2.930701 2.103960 3.235312 3.415578 3.778206 19 C 3.351888 3.723521 2.777351 2.846590 3.781879 20 C 2.847693 2.761714 3.735855 3.373582 2.970015 21 O 3.089221 3.516360 3.537455 3.106002 3.155250 22 O 3.415569 3.252409 4.783523 4.243426 3.231564 23 O 4.213788 4.769109 3.268299 3.404989 4.597043 6 7 8 9 10 6 H 0.000000 7 C 3.851077 0.000000 8 H 4.775537 1.065161 0.000000 9 C 3.377054 1.370659 2.183733 0.000000 10 H 4.027661 2.183213 2.650607 1.065095 0.000000 11 H 2.430338 3.668779 4.395248 2.614529 2.558192 12 H 4.217096 2.611597 2.566329 3.668747 4.411429 13 C 3.466489 3.127443 3.369117 2.776150 2.718383 14 H 4.258109 3.251366 3.336578 2.739549 2.289365 15 H 3.811988 4.189396 4.407531 3.805915 3.683193 16 C 3.972302 2.788783 2.721877 3.158723 3.422429 17 H 4.894883 2.794147 2.329391 3.338304 3.452329 18 H 4.434858 3.820153 3.706999 4.208524 4.454339 19 C 2.971509 2.310053 3.319063 1.480785 2.219505 20 C 3.820608 1.480702 2.220364 2.310465 3.316989 21 O 3.188782 2.297598 3.284939 2.297833 3.283111 22 O 4.648854 2.438984 2.823531 3.476771 4.452979 23 O 3.215542 3.476529 4.455845 2.438510 2.822383 11 12 13 14 15 11 H 0.000000 12 H 4.838791 0.000000 13 C 2.217118 3.529600 0.000000 14 H 2.506609 4.172278 1.081636 0.000000 15 H 2.575618 4.211801 1.084914 1.738638 0.000000 16 C 3.531302 2.218586 1.559671 2.194095 2.167890 17 H 4.208787 2.497090 2.194242 2.337083 2.867001 18 H 4.177674 2.592069 2.167298 2.894621 2.258185 19 C 2.901979 4.396119 3.864109 4.003449 4.769930 20 C 4.419229 2.869296 4.292276 4.601311 5.283374 21 O 3.948359 3.910255 4.531720 4.854270 5.454174 22 O 5.539547 2.959956 5.230432 5.595962 6.183588 23 O 2.998095 5.514367 4.530397 4.610786 5.304602 16 17 18 19 20 16 C 0.000000 17 H 1.081636 0.000000 18 H 1.085033 1.739651 0.000000 19 C 4.310123 4.671942 5.277677 0.000000 20 C 3.862066 4.031636 4.760781 2.294300 0.000000 21 O 4.534541 4.897892 5.435324 1.393668 1.394288 22 O 4.519738 4.616122 5.291716 3.419844 1.191774 23 O 5.249958 5.672486 6.173524 1.191990 3.420478 21 22 23 21 O 0.000000 22 O 2.269318 0.000000 23 O 2.269321 4.479329 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811497 -0.681301 1.439728 2 6 0 1.246226 -1.356007 0.328286 3 6 0 1.260701 1.363992 0.301259 4 6 0 0.823733 0.714353 1.427263 5 1 0 0.261913 -1.197797 2.201800 6 1 0 0.287617 1.253795 2.182966 7 6 0 -0.342213 -0.683575 -1.085169 8 1 0 0.068416 -1.322141 -1.832287 9 6 0 -0.347858 0.687073 -1.084983 10 1 0 0.049247 1.328392 -1.836943 11 1 0 1.108892 2.424001 0.217599 12 1 0 1.078305 -2.414517 0.258857 13 6 0 2.373615 0.769408 -0.542934 14 1 0 2.313292 1.131304 -1.560445 15 1 0 3.310580 1.135143 -0.136274 16 6 0 2.382992 -0.789715 -0.502673 17 1 0 2.371207 -1.204322 -1.501623 18 1 0 3.304984 -1.120816 -0.036197 19 6 0 -1.458629 1.143810 -0.218782 20 6 0 -1.452025 -1.150476 -0.223311 21 8 0 -2.000420 -0.005659 0.353489 22 8 0 -1.865936 -2.244224 0.006291 23 8 0 -1.876480 2.235080 0.016524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369370 0.8947761 0.6724163 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6934126128 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.001600 0.000845 -0.006483 Ang= -0.77 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610342183 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095115 0.000081003 -0.000095612 2 6 -0.000022240 0.000046996 0.000032754 3 6 0.000178865 -0.000165231 -0.000219314 4 6 -0.000027903 -0.000016796 0.000189728 5 1 0.000030708 0.000004371 -0.000017053 6 1 -0.000010505 0.000054857 -0.000047848 7 6 -0.000215282 -0.000527814 0.000485119 8 1 0.000118074 0.000175026 -0.000239809 9 6 -0.000117998 0.000037366 0.000303972 10 1 -0.000055579 -0.000009350 0.000056266 11 1 0.000102262 0.000010670 -0.000066631 12 1 0.000008314 0.000005059 0.000050671 13 6 0.000029659 0.000191267 -0.000128525 14 1 -0.000037715 0.000115388 0.000184110 15 1 -0.000137666 -0.000038987 -0.000059158 16 6 -0.000029963 -0.000146039 -0.000032368 17 1 0.000008018 0.000002570 -0.000163917 18 1 0.000182594 -0.000047233 0.000003347 19 6 0.000076251 0.000418139 -0.000332502 20 6 0.000185032 0.000428168 -0.000280069 21 8 -0.000287979 -0.000141415 -0.000210649 22 8 -0.000044185 -0.000065656 0.000315404 23 8 0.000162354 -0.000412356 0.000272084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527814 RMS 0.000182447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491541 RMS 0.000078699 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 24 30 31 32 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 --- -0.12941 0.00116 0.00457 0.00956 0.01476 Eigenvalues --- 0.01612 0.01750 0.02005 0.02097 0.02567 Eigenvalues --- 0.03096 0.03318 0.03493 0.03510 0.03843 Eigenvalues --- 0.04055 0.04464 0.04782 0.05077 0.05247 Eigenvalues --- 0.05682 0.05988 0.06923 0.07417 0.08988 Eigenvalues --- 0.09185 0.09377 0.09805 0.10441 0.10726 Eigenvalues --- 0.11458 0.11728 0.13336 0.13717 0.14410 Eigenvalues --- 0.15420 0.17337 0.21259 0.22468 0.26389 Eigenvalues --- 0.27781 0.28753 0.28821 0.29412 0.29588 Eigenvalues --- 0.29760 0.29968 0.30053 0.30200 0.30331 Eigenvalues --- 0.30405 0.30732 0.31357 0.31834 0.33518 Eigenvalues --- 0.35981 0.37136 0.42728 0.46839 0.51080 Eigenvalues --- 0.61875 0.73060 0.89756 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 0.59293 0.58045 0.20948 -0.16444 -0.16424 R23 R13 D33 A27 D58 1 0.12117 -0.10672 0.09620 -0.09508 0.09297 RFO step: Lambda0=7.154265872D-07 Lambda=-5.94551572D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01839078 RMS(Int)= 0.00018469 Iteration 2 RMS(Cart)= 0.00023598 RMS(Int)= 0.00004727 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59073 0.00007 0.00000 0.00034 0.00034 2.59107 R2 2.63761 -0.00003 0.00000 0.00144 0.00145 2.63906 R3 2.02612 -0.00001 0.00000 -0.00038 -0.00038 2.02574 R4 4.21420 -0.00015 0.00000 -0.00117 -0.00119 4.21301 R5 2.02955 -0.00001 0.00000 -0.00008 -0.00008 2.02948 R6 2.86804 -0.00009 0.00000 0.00000 0.00000 2.86804 R7 2.59165 -0.00005 0.00000 0.00066 0.00067 2.59232 R8 4.21174 -0.00028 0.00000 0.00512 0.00511 4.21685 R9 2.02973 -0.00002 0.00000 -0.00012 -0.00012 2.02961 R10 2.86888 -0.00009 0.00000 -0.00065 -0.00064 2.86824 R11 2.02607 0.00004 0.00000 -0.00010 -0.00010 2.02597 R12 2.01286 -0.00003 0.00000 -0.00065 -0.00065 2.01221 R13 2.59017 -0.00004 0.00000 -0.00089 -0.00093 2.58924 R14 2.79812 -0.00010 0.00000 0.00027 0.00026 2.79839 R15 2.01274 -0.00001 0.00000 -0.00033 -0.00033 2.01240 R16 2.79828 0.00007 0.00000 -0.00044 -0.00044 2.79784 R17 2.04400 0.00004 0.00000 0.00002 0.00002 2.04401 R18 2.05019 0.00000 0.00000 -0.00008 -0.00008 2.05011 R19 2.94735 0.00019 0.00000 0.00067 0.00068 2.94803 R20 2.04400 0.00002 0.00000 -0.00006 -0.00006 2.04394 R21 2.05042 -0.00002 0.00000 -0.00004 -0.00004 2.05038 R22 2.63365 0.00013 0.00000 0.00149 0.00151 2.63516 R23 2.25253 -0.00049 0.00000 0.00018 0.00018 2.25271 R24 2.63482 0.00007 0.00000 -0.00029 -0.00028 2.63455 R25 2.25213 -0.00007 0.00000 -0.00050 -0.00050 2.25163 A1 2.07383 -0.00004 0.00000 0.00114 0.00108 2.07491 A2 2.09635 0.00000 0.00000 -0.00155 -0.00152 2.09482 A3 2.08579 0.00004 0.00000 -0.00004 -0.00001 2.08578 A4 1.71083 0.00002 0.00000 -0.00260 -0.00256 1.70827 A5 2.08045 0.00001 0.00000 -0.00083 -0.00084 2.07962 A6 2.09180 0.00005 0.00000 0.00544 0.00535 2.09715 A7 1.71615 0.00001 0.00000 0.00010 0.00012 1.71627 A8 1.64484 -0.00007 0.00000 -0.00564 -0.00569 1.63914 A9 2.03696 -0.00004 0.00000 -0.00127 -0.00122 2.03574 A10 1.70807 0.00005 0.00000 0.00136 0.00138 1.70945 A11 2.07876 -0.00002 0.00000 0.00154 0.00155 2.08030 A12 2.09972 0.00007 0.00000 -0.00324 -0.00330 2.09641 A13 1.72064 -0.00002 0.00000 -0.00450 -0.00447 1.71617 A14 1.63511 -0.00004 0.00000 0.00353 0.00348 1.63858 A15 2.03400 -0.00004 0.00000 0.00149 0.00156 2.03556 A16 2.07576 0.00001 0.00000 -0.00125 -0.00130 2.07446 A17 2.08567 0.00003 0.00000 0.00137 0.00139 2.08706 A18 2.09404 -0.00005 0.00000 -0.00004 -0.00001 2.09403 A19 1.56000 0.00007 0.00000 -0.00210 -0.00205 1.55795 A20 1.88008 -0.00001 0.00000 -0.00064 -0.00075 1.87932 A21 1.64072 0.00001 0.00000 0.00822 0.00828 1.64901 A22 2.21577 -0.00002 0.00000 -0.00105 -0.00107 2.21470 A23 2.10386 0.00002 0.00000 -0.00050 -0.00049 2.10336 A24 1.88826 -0.00003 0.00000 -0.00033 -0.00032 1.88794 A25 1.87636 0.00003 0.00000 0.00126 0.00115 1.87751 A26 1.55795 -0.00004 0.00000 -0.00109 -0.00105 1.55690 A27 1.65477 0.00002 0.00000 -0.00771 -0.00765 1.64712 A28 2.21491 0.00003 0.00000 0.00186 0.00184 2.21674 A29 1.88768 -0.00004 0.00000 0.00008 0.00009 1.88778 A30 2.10242 0.00001 0.00000 0.00099 0.00098 2.10340 A31 1.92963 0.00000 0.00000 0.00112 0.00120 1.93082 A32 1.86779 -0.00003 0.00000 -0.00370 -0.00363 1.86416 A33 1.96229 -0.00005 0.00000 0.00096 0.00071 1.96300 A34 1.86292 -0.00003 0.00000 0.00139 0.00135 1.86427 A35 1.93808 0.00006 0.00000 0.00034 0.00041 1.93849 A36 1.89877 0.00004 0.00000 -0.00027 -0.00019 1.89858 A37 1.96343 -0.00002 0.00000 0.00028 0.00002 1.96345 A38 1.93315 -0.00003 0.00000 -0.00225 -0.00216 1.93099 A39 1.86211 -0.00001 0.00000 0.00259 0.00266 1.86477 A40 1.93829 0.00004 0.00000 0.00052 0.00058 1.93887 A41 1.89785 0.00005 0.00000 0.00020 0.00029 1.89813 A42 1.86434 -0.00002 0.00000 -0.00129 -0.00133 1.86301 A43 1.85190 0.00013 0.00000 0.00117 0.00114 1.85304 A44 2.29269 -0.00010 0.00000 -0.00090 -0.00089 2.29181 A45 2.13856 -0.00003 0.00000 -0.00028 -0.00027 2.13829 A46 1.85114 0.00021 0.00000 0.00182 0.00179 1.85293 A47 2.29406 -0.00031 0.00000 -0.00278 -0.00277 2.29129 A48 2.13796 0.00010 0.00000 0.00094 0.00095 2.13891 A49 1.93311 -0.00027 0.00000 -0.00175 -0.00174 1.93136 D1 -1.13247 0.00003 0.00000 0.00082 0.00087 -1.13160 D2 -2.95218 0.00001 0.00000 0.00254 0.00253 -2.94965 D3 0.60615 -0.00003 0.00000 -0.00609 -0.00613 0.60001 D4 1.75943 0.00002 0.00000 -0.00123 -0.00118 1.75824 D5 -0.06028 -0.00001 0.00000 0.00049 0.00048 -0.05981 D6 -2.78515 -0.00004 0.00000 -0.00814 -0.00818 -2.79333 D7 0.00810 0.00002 0.00000 -0.00850 -0.00850 -0.00040 D8 2.89901 -0.00003 0.00000 -0.00816 -0.00816 2.89085 D9 -2.88533 0.00004 0.00000 -0.00624 -0.00624 -2.89157 D10 0.00558 -0.00001 0.00000 -0.00590 -0.00590 -0.00032 D11 -3.06742 -0.00001 0.00000 0.01717 0.01716 -3.05026 D12 0.96635 -0.00002 0.00000 0.01930 0.01932 0.98567 D13 -0.96296 0.00001 0.00000 0.01676 0.01675 -0.94621 D14 -0.95143 0.00001 0.00000 0.01567 0.01567 -0.93576 D15 3.08235 0.00000 0.00000 0.01779 0.01783 3.10017 D16 1.15303 0.00003 0.00000 0.01525 0.01526 1.16829 D17 1.10453 -0.00005 0.00000 0.01323 0.01329 1.11782 D18 -1.14488 -0.00006 0.00000 0.01536 0.01544 -1.12943 D19 -3.07419 -0.00003 0.00000 0.01281 0.01288 -3.06131 D20 -0.59548 0.00004 0.00000 0.03255 0.03255 -0.56293 D21 -2.77627 0.00004 0.00000 0.03339 0.03343 -2.74284 D22 1.48418 0.00009 0.00000 0.03462 0.03462 1.51880 D23 1.18071 0.00003 0.00000 0.02718 0.02714 1.20784 D24 -1.00008 0.00003 0.00000 0.02802 0.02801 -0.97207 D25 -3.02282 0.00007 0.00000 0.02925 0.02921 -2.99362 D26 2.95277 0.00000 0.00000 0.02408 0.02406 2.97683 D27 0.77198 0.00000 0.00000 0.02492 0.02494 0.79691 D28 -1.25076 0.00004 0.00000 0.02615 0.02613 -1.22463 D29 1.12901 -0.00003 0.00000 0.00153 0.00149 1.13051 D30 -1.76067 0.00001 0.00000 0.00099 0.00095 -1.75972 D31 2.95185 -0.00003 0.00000 -0.00251 -0.00250 2.94935 D32 0.06217 0.00001 0.00000 -0.00305 -0.00304 0.05912 D33 -0.59830 -0.00003 0.00000 -0.00272 -0.00269 -0.60099 D34 2.79520 0.00001 0.00000 -0.00327 -0.00323 2.79197 D35 -0.99622 -0.00001 0.00000 0.01855 0.01854 -0.97768 D36 3.04020 -0.00003 0.00000 0.01669 0.01670 3.05690 D37 0.93690 -0.00004 0.00000 0.01606 0.01606 0.95296 D38 -3.11087 0.00001 0.00000 0.01773 0.01770 -3.09317 D39 0.92555 -0.00002 0.00000 0.01587 0.01587 0.94141 D40 -1.17775 -0.00002 0.00000 0.01524 0.01522 -1.16253 D41 1.12066 0.00006 0.00000 0.01617 0.01609 1.13675 D42 -1.12611 0.00003 0.00000 0.01431 0.01425 -1.11185 D43 3.05378 0.00003 0.00000 0.01368 0.01361 3.06739 D44 2.71486 0.00008 0.00000 0.03148 0.03145 2.74632 D45 -1.54588 0.00003 0.00000 0.03163 0.03163 -1.51425 D46 0.53789 0.00003 0.00000 0.02947 0.02947 0.56736 D47 0.94631 0.00004 0.00000 0.02833 0.02833 0.97464 D48 2.96875 -0.00001 0.00000 0.02847 0.02851 2.99726 D49 -1.23066 -0.00001 0.00000 0.02631 0.02634 -1.20431 D50 -0.82521 0.00009 0.00000 0.03132 0.03130 -0.79390 D51 1.19723 0.00004 0.00000 0.03146 0.03148 1.22871 D52 -3.00218 0.00004 0.00000 0.02930 0.02932 -2.97286 D53 0.01766 0.00000 0.00000 -0.02194 -0.02194 -0.00428 D54 1.81031 -0.00001 0.00000 -0.02143 -0.02148 1.78884 D55 -1.75041 -0.00001 0.00000 -0.01383 -0.01386 -1.76427 D56 -1.78132 -0.00008 0.00000 -0.01805 -0.01800 -1.79933 D57 0.01133 -0.00009 0.00000 -0.01754 -0.01754 -0.00621 D58 2.73379 -0.00009 0.00000 -0.00994 -0.00992 2.72387 D59 1.77168 0.00000 0.00000 -0.01310 -0.01307 1.75861 D60 -2.71885 -0.00001 0.00000 -0.01259 -0.01261 -2.73146 D61 0.00361 -0.00001 0.00000 -0.00499 -0.00499 -0.00138 D62 1.83053 -0.00004 0.00000 0.00972 0.00965 1.84018 D63 -1.30325 0.00009 0.00000 0.01288 0.01281 -1.29043 D64 -2.85309 0.00005 0.00000 0.01211 0.01212 -2.84097 D65 0.29632 0.00018 0.00000 0.01527 0.01528 0.31160 D66 -0.09163 -0.00003 0.00000 0.00738 0.00740 -0.08423 D67 3.05777 0.00010 0.00000 0.01054 0.01056 3.06834 D68 -1.83760 0.00002 0.00000 0.00229 0.00236 -1.83524 D69 1.29556 -0.00010 0.00000 0.00034 0.00040 1.29596 D70 0.08577 0.00005 0.00000 0.00073 0.00072 0.08649 D71 -3.06425 -0.00007 0.00000 -0.00122 -0.00124 -3.06549 D72 2.84023 0.00005 0.00000 0.00802 0.00801 2.84825 D73 -0.30979 -0.00006 0.00000 0.00607 0.00606 -0.30373 D74 0.03783 -0.00003 0.00000 -0.04076 -0.04076 -0.00293 D75 2.21580 -0.00007 0.00000 -0.04312 -0.04315 2.17265 D76 -2.02085 -0.00004 0.00000 -0.04426 -0.04425 -2.06510 D77 -2.13449 -0.00005 0.00000 -0.04321 -0.04319 -2.17767 D78 0.04348 -0.00008 0.00000 -0.04557 -0.04557 -0.00209 D79 2.09002 -0.00005 0.00000 -0.04672 -0.04668 2.04334 D80 2.10345 -0.00008 0.00000 -0.04495 -0.04496 2.05849 D81 -2.00176 -0.00011 0.00000 -0.04730 -0.04735 -2.04911 D82 0.04477 -0.00008 0.00000 -0.04845 -0.04845 -0.00368 D83 -0.14765 -0.00004 0.00000 0.00432 0.00434 -0.14331 D84 3.00145 0.00006 0.00000 0.00606 0.00609 3.00754 D85 0.14973 0.00004 0.00000 -0.00724 -0.00726 0.14247 D86 -2.99881 -0.00008 0.00000 -0.01007 -0.01010 -3.00891 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.084630 0.001800 NO RMS Displacement 0.018388 0.001200 NO Predicted change in Energy=-3.062518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.767286 2.001283 -0.240636 2 6 0 -4.461444 1.773261 0.109787 3 6 0 -5.444088 4.304858 0.279408 4 6 0 -6.271966 3.300545 -0.153956 5 1 0 -6.313888 1.257871 -0.786250 6 1 0 -7.200017 3.540920 -0.633887 7 6 0 -3.498333 2.979827 -1.498620 8 1 0 -2.546396 2.636845 -1.166937 9 6 0 -3.988868 4.256209 -1.411563 10 1 0 -3.498388 5.104386 -0.994340 11 1 0 -5.762946 5.325719 0.180948 12 1 0 -4.016212 0.823428 -0.120345 13 6 0 -4.388163 4.020467 1.331971 14 1 0 -3.592802 4.751750 1.281155 15 1 0 -4.866699 4.143854 2.297748 16 6 0 -3.823216 2.569689 1.233077 17 1 0 -2.746478 2.577458 1.130856 18 1 0 -4.045755 2.044967 2.156331 19 6 0 -5.024203 4.424966 -2.456377 20 6 0 -4.204603 2.287848 -2.601000 21 8 0 -5.180052 3.174829 -3.054208 22 8 0 -4.057473 1.202414 -3.069912 23 8 0 -5.658482 5.377891 -2.789079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371136 0.000000 3 C 2.383561 2.720909 0.000000 4 C 1.396531 2.383306 1.371798 0.000000 5 H 1.071975 2.121335 3.343099 2.138708 0.000000 6 H 2.139590 3.343270 2.121555 1.072097 2.453721 7 C 2.772764 2.229430 2.950094 3.099035 3.376381 8 H 3.411173 2.458294 3.642911 3.917461 4.029949 9 C 3.101376 2.950062 2.231461 2.776221 3.845356 10 H 3.917296 3.639089 2.459151 3.413622 4.771374 11 H 3.351064 3.784037 1.074021 2.114850 4.217392 12 H 2.113782 1.073953 3.784044 3.350472 2.431355 13 C 2.907263 2.559109 1.517809 2.504991 3.978343 14 H 3.822211 3.316329 2.151852 3.368004 4.887296 15 H 3.441665 3.251325 2.105468 2.949033 4.464784 16 C 2.504860 1.517700 2.558812 2.907643 3.464390 17 H 3.367231 2.151841 3.314509 3.821342 4.259462 18 H 2.951446 2.105935 3.253504 3.445275 3.797728 19 C 3.366886 3.732752 2.770424 2.849978 3.805667 20 C 2.845244 2.771126 3.728458 3.359697 2.967027 21 O 3.104552 3.534354 3.529827 3.101539 3.178670 22 O 3.400949 3.255694 4.771353 4.220063 3.210855 23 O 4.231770 4.778042 3.257756 3.411099 4.627682 6 7 8 9 10 6 H 0.000000 7 C 3.842532 0.000000 8 H 4.770501 1.064817 0.000000 9 C 3.380517 1.370165 2.182408 0.000000 10 H 4.034403 2.183586 2.650440 1.064918 0.000000 11 H 2.432002 3.667783 4.403752 2.612910 2.560960 12 H 4.217239 2.611110 2.558162 3.667693 4.399841 13 C 3.464258 3.144356 3.398685 2.782444 2.716303 14 H 4.259753 3.297845 3.400139 2.766435 2.304592 15 H 3.795048 4.199975 4.433839 3.813424 3.692254 16 C 3.978898 2.781354 2.719347 3.141005 3.389924 17 H 4.886367 2.764296 2.307253 3.290233 3.386324 18 H 4.469067 3.812126 3.693577 4.197940 4.425651 19 C 2.972739 2.309546 3.316558 1.480551 2.219746 20 C 3.796344 1.480843 2.219907 2.309923 3.318581 21 O 3.173679 2.299143 3.284412 2.299257 3.285459 22 O 4.612853 2.437375 2.821748 3.475700 4.454881 23 O 3.224228 3.475951 4.453061 2.437895 2.821684 11 12 13 14 15 11 H 0.000000 12 H 4.838645 0.000000 13 C 2.217784 3.531094 0.000000 14 H 2.499885 4.192277 1.081645 0.000000 15 H 2.584745 4.194726 1.084871 1.739486 0.000000 16 C 3.530613 2.217753 1.560032 2.194718 2.168035 17 H 4.189790 2.500870 2.194960 2.338033 2.882805 18 H 4.196930 2.583851 2.167813 2.880586 2.258157 19 C 2.883154 4.409554 3.862609 4.015574 4.765032 20 C 4.404126 2.886809 4.301619 4.638560 5.280233 21 O 3.928400 3.935882 4.536603 4.878669 5.447994 22 O 5.520722 2.974101 5.237113 5.634313 6.174033 23 O 2.972321 5.528320 4.520992 4.607156 5.293919 16 17 18 19 20 16 C 0.000000 17 H 1.081607 0.000000 18 H 1.085014 1.738754 0.000000 19 C 4.300754 4.633525 5.281935 0.000000 20 C 3.863294 4.017058 4.766175 2.293454 0.000000 21 O 4.537402 4.877899 5.450958 1.394466 1.394142 22 O 4.521065 4.610413 5.293737 3.419918 1.191509 23 O 5.237550 5.629217 6.177892 1.192085 3.420161 21 22 23 21 O 0.000000 22 O 2.269549 0.000000 23 O 2.269949 4.480704 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818662 -0.703765 1.431319 2 6 0 1.257198 -1.360128 0.310210 3 6 0 1.250496 1.360751 0.321070 4 6 0 0.814829 0.692748 1.437222 5 1 0 0.275975 -1.236421 2.186898 6 1 0 0.269331 1.217272 2.196630 7 6 0 -0.344210 -0.683967 -1.085734 8 1 0 0.059633 -1.322213 -1.836325 9 6 0 -0.345762 0.686197 -1.084760 10 1 0 0.060696 1.328222 -1.830847 11 1 0 1.086073 2.419503 0.246705 12 1 0 1.098308 -2.419090 0.228186 13 6 0 2.376704 0.786541 -0.518980 14 1 0 2.340210 1.180467 -1.525681 15 1 0 3.305206 1.134906 -0.079127 16 6 0 2.378969 -0.773469 -0.526972 17 1 0 2.341505 -1.157536 -1.537399 18 1 0 3.310354 -1.123197 -0.093994 19 6 0 -1.457673 1.145809 -0.221949 20 6 0 -1.454042 -1.147643 -0.221921 21 8 0 -2.005548 -0.001977 0.349851 22 8 0 -1.862720 -2.241881 0.013278 23 8 0 -1.871521 2.238814 0.012861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364910 0.8950890 0.6724898 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6543053417 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003523 0.000108 -0.000495 Ang= -0.41 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610362930 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014135 0.000506837 0.000265154 2 6 -0.000252944 0.000297621 -0.000272259 3 6 -0.000417082 -0.000818990 -0.000391279 4 6 0.000817574 0.000504675 0.000409624 5 1 -0.000076043 -0.000110898 -0.000084733 6 1 -0.000050523 -0.000130628 -0.000080726 7 6 -0.000029418 0.000222301 0.000029827 8 1 0.000173305 -0.000180968 0.000054245 9 6 -0.000396584 -0.000287904 0.000081258 10 1 0.000182040 0.000068402 -0.000155305 11 1 -0.000075160 -0.000037436 0.000048362 12 1 0.000013225 -0.000062298 0.000076158 13 6 -0.000142510 0.000027754 -0.000260107 14 1 -0.000005611 0.000022012 0.000108926 15 1 0.000063411 0.000044982 0.000090449 16 6 -0.000058641 -0.000197855 0.000116123 17 1 0.000058454 0.000024459 -0.000015105 18 1 0.000006803 -0.000009874 -0.000018291 19 6 -0.000467951 0.000659148 -0.000319016 20 6 0.000163944 0.000251275 0.000021620 21 8 0.000200492 0.000119233 0.000488189 22 8 -0.000015837 -0.000381184 -0.000308813 23 8 0.000294922 -0.000530665 0.000115697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818990 RMS 0.000271243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905756 RMS 0.000124207 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 17 24 30 32 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 --- -0.12850 0.00116 0.00515 0.00978 0.01496 Eigenvalues --- 0.01603 0.01743 0.02006 0.02034 0.02547 Eigenvalues --- 0.03108 0.03315 0.03497 0.03517 0.03839 Eigenvalues --- 0.04037 0.04466 0.04797 0.05078 0.05248 Eigenvalues --- 0.05661 0.05987 0.06921 0.07366 0.08991 Eigenvalues --- 0.09194 0.09379 0.09806 0.10444 0.10725 Eigenvalues --- 0.11447 0.11727 0.13333 0.13711 0.14404 Eigenvalues --- 0.15419 0.17335 0.21260 0.22450 0.26387 Eigenvalues --- 0.27787 0.28754 0.28831 0.29412 0.29589 Eigenvalues --- 0.29760 0.29969 0.30055 0.30202 0.30334 Eigenvalues --- 0.30406 0.30727 0.31372 0.31838 0.33519 Eigenvalues --- 0.36012 0.37146 0.42751 0.46766 0.51108 Eigenvalues --- 0.61889 0.73007 0.89848 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 0.59517 0.57646 0.20919 -0.16657 -0.16411 R23 R13 D58 A27 D33 1 0.12080 -0.10654 0.09561 -0.09507 0.09338 RFO step: Lambda0=1.131455235D-09 Lambda=-1.47634574D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00221417 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59107 -0.00020 0.00000 -0.00063 -0.00063 2.59044 R2 2.63906 -0.00035 0.00000 -0.00123 -0.00123 2.63783 R3 2.02574 0.00016 0.00000 0.00064 0.00064 2.02638 R4 4.21301 -0.00002 0.00000 0.00024 0.00024 4.21326 R5 2.02948 0.00004 0.00000 0.00027 0.00027 2.02975 R6 2.86804 -0.00011 0.00000 0.00035 0.00035 2.86839 R7 2.59232 -0.00091 0.00000 -0.00343 -0.00343 2.58889 R8 4.21685 -0.00001 0.00000 -0.00048 -0.00048 4.21637 R9 2.02961 -0.00002 0.00000 0.00004 0.00004 2.02964 R10 2.86824 -0.00005 0.00000 0.00004 0.00004 2.86829 R11 2.02597 0.00005 0.00000 0.00023 0.00023 2.02620 R12 2.01221 0.00023 0.00000 0.00074 0.00074 2.01295 R13 2.58924 0.00006 0.00000 0.00048 0.00048 2.58972 R14 2.79839 0.00001 0.00000 -0.00018 -0.00018 2.79821 R15 2.01240 0.00008 0.00000 0.00042 0.00042 2.01282 R16 2.79784 0.00001 0.00000 0.00069 0.00069 2.79852 R17 2.04401 0.00001 0.00000 0.00006 0.00006 2.04407 R18 2.05011 0.00006 0.00000 0.00028 0.00028 2.05039 R19 2.94803 -0.00002 0.00000 0.00004 0.00004 2.94808 R20 2.04394 0.00006 0.00000 0.00018 0.00018 2.04412 R21 2.05038 -0.00001 0.00000 -0.00015 -0.00015 2.05023 R22 2.63516 -0.00024 0.00000 -0.00100 -0.00100 2.63416 R23 2.25271 -0.00061 0.00000 -0.00076 -0.00076 2.25195 R24 2.63455 -0.00011 0.00000 -0.00026 -0.00026 2.63429 R25 2.25163 0.00047 0.00000 0.00044 0.00044 2.25207 A1 2.07491 0.00003 0.00000 0.00010 0.00010 2.07500 A2 2.09482 -0.00002 0.00000 0.00010 0.00010 2.09493 A3 2.08578 -0.00001 0.00000 -0.00036 -0.00036 2.08541 A4 1.70827 -0.00002 0.00000 0.00132 0.00132 1.70959 A5 2.07962 0.00010 0.00000 0.00011 0.00011 2.07972 A6 2.09715 -0.00007 0.00000 -0.00018 -0.00018 2.09697 A7 1.71627 -0.00004 0.00000 0.00150 0.00150 1.71777 A8 1.63914 0.00013 0.00000 -0.00056 -0.00056 1.63858 A9 2.03574 -0.00005 0.00000 -0.00084 -0.00084 2.03490 A10 1.70945 0.00002 0.00000 -0.00039 -0.00039 1.70906 A11 2.08030 -0.00001 0.00000 -0.00039 -0.00039 2.07991 A12 2.09641 0.00002 0.00000 0.00023 0.00023 2.09664 A13 1.71617 -0.00001 0.00000 0.00091 0.00091 1.71708 A14 1.63858 0.00005 0.00000 0.00064 0.00064 1.63923 A15 2.03556 -0.00003 0.00000 -0.00029 -0.00029 2.03527 A16 2.07446 0.00015 0.00000 0.00042 0.00042 2.07488 A17 2.08706 -0.00022 0.00000 -0.00193 -0.00193 2.08513 A18 2.09403 0.00008 0.00000 0.00163 0.00163 2.09566 A19 1.55795 0.00005 0.00000 0.00008 0.00008 1.55804 A20 1.87932 -0.00012 0.00000 -0.00129 -0.00129 1.87804 A21 1.64901 0.00005 0.00000 0.00037 0.00038 1.64938 A22 2.21470 0.00011 0.00000 0.00179 0.00179 2.21650 A23 2.10336 -0.00007 0.00000 -0.00145 -0.00145 2.10191 A24 1.88794 -0.00004 0.00000 -0.00008 -0.00009 1.88785 A25 1.87751 -0.00001 0.00000 0.00069 0.00069 1.87820 A26 1.55690 0.00009 0.00000 0.00260 0.00260 1.55950 A27 1.64712 -0.00006 0.00000 0.00028 0.00028 1.64740 A28 2.21674 -0.00004 0.00000 -0.00143 -0.00143 2.21531 A29 1.88778 0.00008 0.00000 0.00021 0.00021 1.88798 A30 2.10340 -0.00006 0.00000 -0.00034 -0.00034 2.10306 A31 1.93082 0.00005 0.00000 0.00063 0.00063 1.93146 A32 1.86416 0.00003 0.00000 0.00032 0.00032 1.86447 A33 1.96300 -0.00002 0.00000 0.00000 0.00000 1.96300 A34 1.86427 -0.00006 0.00000 -0.00117 -0.00117 1.86310 A35 1.93849 0.00002 0.00000 0.00032 0.00032 1.93881 A36 1.89858 -0.00002 0.00000 -0.00018 -0.00018 1.89839 A37 1.96345 -0.00013 0.00000 -0.00084 -0.00084 1.96261 A38 1.93099 0.00003 0.00000 0.00012 0.00012 1.93110 A39 1.86477 0.00005 0.00000 0.00017 0.00017 1.86494 A40 1.93887 0.00006 0.00000 -0.00017 -0.00017 1.93870 A41 1.89813 0.00001 0.00000 0.00061 0.00062 1.89875 A42 1.86301 -0.00002 0.00000 0.00019 0.00019 1.86320 A43 1.85304 -0.00021 0.00000 -0.00133 -0.00133 1.85171 A44 2.29181 0.00019 0.00000 0.00145 0.00145 2.29326 A45 2.13829 0.00002 0.00000 -0.00013 -0.00013 2.13816 A46 1.85293 -0.00017 0.00000 -0.00104 -0.00105 1.85188 A47 2.29129 0.00025 0.00000 0.00181 0.00181 2.29310 A48 2.13891 -0.00007 0.00000 -0.00076 -0.00076 2.13816 A49 1.93136 0.00032 0.00000 0.00133 0.00132 1.93269 D1 -1.13160 -0.00005 0.00000 0.00116 0.00117 -1.13043 D2 -2.94965 -0.00001 0.00000 -0.00144 -0.00144 -2.95109 D3 0.60001 0.00007 0.00000 0.00127 0.00127 0.60128 D4 1.75824 -0.00005 0.00000 0.00037 0.00037 1.75861 D5 -0.05981 -0.00002 0.00000 -0.00223 -0.00223 -0.06204 D6 -2.79333 0.00007 0.00000 0.00047 0.00047 -2.79286 D7 -0.00040 -0.00002 0.00000 -0.00163 -0.00163 -0.00203 D8 2.89085 0.00002 0.00000 -0.00084 -0.00084 2.89001 D9 -2.89157 -0.00002 0.00000 -0.00090 -0.00090 -2.89247 D10 -0.00032 0.00002 0.00000 -0.00012 -0.00012 -0.00044 D11 -3.05026 -0.00004 0.00000 -0.00145 -0.00145 -3.05170 D12 0.98567 -0.00015 0.00000 -0.00310 -0.00310 0.98257 D13 -0.94621 -0.00010 0.00000 -0.00289 -0.00289 -0.94909 D14 -0.93576 0.00005 0.00000 -0.00062 -0.00062 -0.93638 D15 3.10017 -0.00006 0.00000 -0.00228 -0.00228 3.09789 D16 1.16829 -0.00002 0.00000 -0.00206 -0.00206 1.16623 D17 1.11782 0.00002 0.00000 -0.00136 -0.00136 1.11646 D18 -1.12943 -0.00010 0.00000 -0.00302 -0.00301 -1.13245 D19 -3.06131 -0.00005 0.00000 -0.00280 -0.00280 -3.06411 D20 -0.56293 0.00002 0.00000 0.00063 0.00063 -0.56229 D21 -2.74284 0.00001 0.00000 0.00140 0.00140 -2.74144 D22 1.51880 -0.00001 0.00000 0.00101 0.00101 1.51981 D23 1.20784 0.00006 0.00000 0.00180 0.00180 1.20964 D24 -0.97207 0.00005 0.00000 0.00257 0.00257 -0.96950 D25 -2.99362 0.00002 0.00000 0.00218 0.00218 -2.99143 D26 2.97683 0.00007 0.00000 0.00306 0.00306 2.97988 D27 0.79691 0.00006 0.00000 0.00382 0.00382 0.80074 D28 -1.22463 0.00004 0.00000 0.00344 0.00344 -1.22119 D29 1.13051 0.00005 0.00000 0.00107 0.00106 1.13157 D30 -1.75972 0.00005 0.00000 0.00080 0.00080 -1.75892 D31 2.94935 0.00004 0.00000 0.00179 0.00179 2.95114 D32 0.05912 0.00004 0.00000 0.00153 0.00153 0.06065 D33 -0.60099 -0.00003 0.00000 0.00049 0.00049 -0.60050 D34 2.79197 -0.00002 0.00000 0.00022 0.00022 2.79219 D35 -0.97768 -0.00001 0.00000 -0.00231 -0.00231 -0.98000 D36 3.05690 0.00001 0.00000 -0.00197 -0.00197 3.05493 D37 0.95296 0.00006 0.00000 -0.00185 -0.00185 0.95111 D38 -3.09317 0.00001 0.00000 -0.00204 -0.00204 -3.09521 D39 0.94141 0.00002 0.00000 -0.00169 -0.00169 0.93972 D40 -1.16253 0.00007 0.00000 -0.00157 -0.00157 -1.16410 D41 1.13675 0.00003 0.00000 -0.00201 -0.00201 1.13474 D42 -1.11185 0.00005 0.00000 -0.00166 -0.00166 -1.11352 D43 3.06739 0.00010 0.00000 -0.00154 -0.00155 3.06584 D44 2.74632 0.00006 0.00000 0.00186 0.00186 2.74818 D45 -1.51425 0.00003 0.00000 0.00098 0.00098 -1.51328 D46 0.56736 0.00001 0.00000 0.00095 0.00095 0.56831 D47 0.97464 0.00000 0.00000 0.00188 0.00188 0.97652 D48 2.99726 -0.00002 0.00000 0.00100 0.00100 2.99826 D49 -1.20431 -0.00004 0.00000 0.00097 0.00097 -1.20334 D50 -0.79390 -0.00001 0.00000 0.00056 0.00056 -0.79334 D51 1.22871 -0.00003 0.00000 -0.00032 -0.00032 1.22839 D52 -2.97286 -0.00005 0.00000 -0.00034 -0.00034 -2.97320 D53 -0.00428 -0.00001 0.00000 0.00244 0.00244 -0.00184 D54 1.78884 0.00008 0.00000 0.00582 0.00581 1.79465 D55 -1.76427 0.00003 0.00000 0.00177 0.00177 -1.76250 D56 -1.79933 -0.00003 0.00000 0.00252 0.00253 -1.79680 D57 -0.00621 0.00006 0.00000 0.00590 0.00589 -0.00032 D58 2.72387 0.00001 0.00000 0.00185 0.00186 2.72573 D59 1.75861 -0.00001 0.00000 0.00232 0.00232 1.76093 D60 -2.73146 0.00008 0.00000 0.00569 0.00569 -2.72577 D61 -0.00138 0.00002 0.00000 0.00165 0.00165 0.00027 D62 1.84018 -0.00015 0.00000 -0.00588 -0.00588 1.83431 D63 -1.29043 -0.00009 0.00000 -0.00624 -0.00624 -1.29668 D64 -2.84097 -0.00007 0.00000 -0.00570 -0.00570 -2.84667 D65 0.31160 -0.00001 0.00000 -0.00607 -0.00607 0.30554 D66 -0.08423 -0.00004 0.00000 -0.00462 -0.00462 -0.08885 D67 3.06834 0.00003 0.00000 -0.00499 -0.00499 3.06335 D68 -1.83524 0.00002 0.00000 0.00104 0.00104 -1.83420 D69 1.29596 0.00001 0.00000 0.00014 0.00014 1.29610 D70 0.08649 0.00000 0.00000 0.00193 0.00193 0.08841 D71 -3.06549 0.00000 0.00000 0.00103 0.00103 -3.06447 D72 2.84825 -0.00005 0.00000 -0.00212 -0.00212 2.84613 D73 -0.30373 -0.00005 0.00000 -0.00302 -0.00302 -0.30675 D74 -0.00293 0.00003 0.00000 -0.00118 -0.00118 -0.00411 D75 2.17265 0.00002 0.00000 -0.00179 -0.00179 2.17086 D76 -2.06510 0.00005 0.00000 -0.00129 -0.00129 -2.06639 D77 -2.17767 -0.00003 0.00000 -0.00226 -0.00226 -2.17993 D78 -0.00209 -0.00004 0.00000 -0.00287 -0.00287 -0.00496 D79 2.04334 -0.00002 0.00000 -0.00237 -0.00237 2.04097 D80 2.05849 0.00004 0.00000 -0.00091 -0.00091 2.05759 D81 -2.04911 0.00003 0.00000 -0.00152 -0.00152 -2.05063 D82 -0.00368 0.00005 0.00000 -0.00101 -0.00101 -0.00469 D83 -0.14331 -0.00005 0.00000 -0.00514 -0.00514 -0.14845 D84 3.00754 -0.00005 0.00000 -0.00435 -0.00435 3.00319 D85 0.14247 0.00007 0.00000 0.00615 0.00615 0.14862 D86 -3.00891 0.00002 0.00000 0.00650 0.00650 -3.00241 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.012620 0.001800 NO RMS Displacement 0.002214 0.001200 NO Predicted change in Energy=-7.388646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.768561 2.003545 -0.239728 2 6 0 -4.462942 1.774080 0.109275 3 6 0 -5.443901 4.305109 0.279947 4 6 0 -6.271367 3.302845 -0.153207 5 1 0 -6.316753 1.260700 -0.785183 6 1 0 -7.199529 3.542349 -0.633631 7 6 0 -3.497408 2.980055 -1.498302 8 1 0 -2.545638 2.636301 -1.165681 9 6 0 -3.989800 4.256020 -1.411643 10 1 0 -3.497784 5.105079 -0.997470 11 1 0 -5.762867 5.326066 0.182627 12 1 0 -4.019425 0.822998 -0.119677 13 6 0 -4.388214 4.020003 1.332589 14 1 0 -3.593012 4.751632 1.283653 15 1 0 -4.866791 4.142530 2.298621 16 6 0 -3.823108 2.569329 1.232739 17 1 0 -2.746423 2.577512 1.129007 18 1 0 -4.044382 2.043790 2.155740 19 6 0 -5.025812 4.423271 -2.456543 20 6 0 -4.201265 2.287556 -2.601771 21 8 0 -5.180685 3.171979 -3.050976 22 8 0 -4.050795 1.204277 -3.075181 23 8 0 -5.661295 5.374259 -2.791035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370802 0.000000 3 C 2.381735 2.719838 0.000000 4 C 1.395880 2.382525 1.369983 0.000000 5 H 1.072312 2.121375 3.341376 2.138179 0.000000 6 H 2.137931 3.341795 2.121004 1.072219 2.451159 7 C 2.774115 2.229560 2.950724 3.099730 3.378376 8 H 3.412477 2.458657 3.643444 3.917964 4.032166 9 C 3.100164 2.949082 2.231209 2.774482 3.844360 10 H 3.917922 3.640326 2.461527 3.413736 4.771886 11 H 3.349263 3.783093 1.074041 2.113002 4.215524 12 H 2.113665 1.074096 3.783375 3.349927 2.431501 13 C 2.905794 2.558564 1.517832 2.503631 3.977181 14 H 3.821738 3.316890 2.152347 3.367066 4.887274 15 H 3.439718 3.250521 2.105833 2.947773 4.462867 16 C 2.504607 1.517887 2.558850 2.907381 3.464504 17 H 3.366926 2.152160 3.313893 3.820395 4.259739 18 H 2.951725 2.106171 3.254354 3.446146 3.798148 19 C 3.364672 3.730745 2.770765 2.848178 3.802871 20 C 2.848917 2.771625 3.730813 3.363273 2.971484 21 O 3.100637 3.529372 3.528216 3.098996 3.174501 22 O 3.410181 3.261181 4.776273 4.227630 3.222086 23 O 4.228758 4.775892 3.259030 3.408971 4.623250 6 7 8 9 10 6 H 0.000000 7 C 3.843115 0.000000 8 H 4.771027 1.065208 0.000000 9 C 3.378903 1.370419 2.183939 0.000000 10 H 4.034528 2.183246 2.651366 1.065138 0.000000 11 H 2.431444 3.669005 4.404921 2.613515 2.563604 12 H 4.215694 2.612662 2.560125 3.668201 4.402141 13 C 3.463765 3.144674 3.398686 2.783028 2.720189 14 H 4.259731 3.299530 3.401596 2.769059 2.310306 15 H 3.794731 4.200379 4.433719 3.814190 3.696605 16 C 3.978734 2.780892 2.718241 3.140935 3.392594 17 H 4.885485 2.762023 2.304205 3.289115 3.387483 18 H 4.470037 3.811535 3.691767 4.197995 4.428656 19 C 2.970535 2.310220 3.318259 1.480915 2.220051 20 C 3.799693 1.480747 2.219251 2.309973 3.317696 21 O 3.171192 2.298053 3.284015 2.297991 3.284192 22 O 4.619769 2.438477 2.821769 3.476236 4.454095 23 O 3.221250 3.476461 4.454830 2.438663 2.823139 11 12 13 14 15 11 H 0.000000 12 H 4.838243 0.000000 13 C 2.217630 3.530711 0.000000 14 H 2.500101 4.193486 1.081675 0.000000 15 H 2.584790 4.193505 1.085019 1.738872 0.000000 16 C 3.530581 2.217485 1.560055 2.194990 2.168026 17 H 4.189167 2.501612 2.194928 2.338253 2.883269 18 H 4.197584 2.582339 2.168229 2.880396 2.258646 19 C 2.885048 4.408596 3.863505 4.018681 4.766097 20 C 4.407269 2.887696 4.302965 4.640922 5.281827 21 O 3.928767 3.931762 4.534622 4.879038 5.445978 22 O 5.525725 2.980161 5.241240 5.638503 6.178747 23 O 2.975786 5.526832 4.523165 4.611783 5.296508 16 17 18 19 20 16 C 0.000000 17 H 1.081702 0.000000 18 H 1.084935 1.738890 0.000000 19 C 4.300511 4.632343 5.281883 0.000000 20 C 3.863401 4.014890 4.766335 2.293959 0.000000 21 O 4.533918 4.873528 5.447374 1.393939 1.394006 22 O 4.524752 4.611112 5.297863 3.419838 1.191743 23 O 5.238065 5.628944 6.178756 1.191681 3.419832 21 22 23 21 O 0.000000 22 O 2.269160 0.000000 23 O 2.269051 4.479197 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818449 -0.698747 1.433573 2 6 0 1.253705 -1.360631 0.314842 3 6 0 1.254517 1.359206 0.316730 4 6 0 0.817821 0.697133 1.433785 5 1 0 0.274823 -1.226900 2.192110 6 1 0 0.273348 1.224258 2.192298 7 6 0 -0.345605 -0.686039 -1.084468 8 1 0 0.057452 -1.327931 -1.832925 9 6 0 -0.344453 0.684379 -1.085482 10 1 0 0.060253 1.323432 -1.835379 11 1 0 1.093661 2.418325 0.239553 12 1 0 1.093452 -2.419918 0.237947 13 6 0 2.379192 0.779440 -0.521597 14 1 0 2.345122 1.171114 -1.529292 15 1 0 3.308944 1.126105 -0.082677 16 6 0 2.376873 -0.780609 -0.525425 17 1 0 2.336639 -1.167117 -1.534915 18 1 0 3.307447 -1.132518 -0.092669 19 6 0 -1.455055 1.147840 -0.222420 20 6 0 -1.457139 -1.146118 -0.221083 21 8 0 -2.001908 0.001732 0.352433 22 8 0 -1.872667 -2.238212 0.013263 23 8 0 -1.868047 2.240982 0.011207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369157 0.8946546 0.6723684 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6766393065 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001054 -0.000149 0.001097 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610366334 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054614 -0.000254783 -0.000158675 2 6 0.000120366 -0.000081190 0.000039476 3 6 0.000516488 0.000682403 0.000167284 4 6 -0.000555476 -0.000491647 -0.000194624 5 1 0.000072223 0.000029510 0.000056811 6 1 0.000028180 0.000066740 0.000023335 7 6 0.000039157 -0.000119861 0.000033981 8 1 -0.000041031 0.000179844 -0.000012067 9 6 0.000072031 0.000089217 0.000039699 10 1 -0.000020052 -0.000032524 0.000008329 11 1 0.000028373 0.000003054 0.000028115 12 1 -0.000001722 0.000044374 0.000004025 13 6 -0.000068497 0.000040880 0.000037658 14 1 0.000001442 -0.000014630 -0.000050677 15 1 -0.000005564 0.000010547 -0.000024004 16 6 0.000013819 -0.000038493 -0.000098437 17 1 -0.000017128 -0.000010905 0.000014778 18 1 -0.000024450 0.000002951 0.000018048 19 6 0.000054449 -0.000202100 0.000152985 20 6 -0.000162888 0.000014275 -0.000027272 21 8 -0.000069184 -0.000073192 -0.000225368 22 8 0.000059136 -0.000001112 0.000111637 23 8 0.000014941 0.000156642 0.000054962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682403 RMS 0.000160346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000721300 RMS 0.000077589 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 17 24 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 --- -0.12818 -0.00021 0.00171 0.00890 0.01526 Eigenvalues --- 0.01583 0.01746 0.02004 0.02046 0.02585 Eigenvalues --- 0.03096 0.03306 0.03498 0.03519 0.03847 Eigenvalues --- 0.04041 0.04471 0.04809 0.05079 0.05260 Eigenvalues --- 0.05664 0.06000 0.06927 0.07362 0.09020 Eigenvalues --- 0.09288 0.09545 0.09815 0.10442 0.10840 Eigenvalues --- 0.11454 0.11724 0.13356 0.13715 0.14429 Eigenvalues --- 0.15486 0.17345 0.21266 0.22442 0.26670 Eigenvalues --- 0.27857 0.28758 0.28913 0.29413 0.29593 Eigenvalues --- 0.29766 0.29972 0.30061 0.30205 0.30359 Eigenvalues --- 0.30415 0.30735 0.31446 0.31910 0.33876 Eigenvalues --- 0.36359 0.37421 0.42847 0.46642 0.51117 Eigenvalues --- 0.61876 0.73059 0.89899 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R7 R1 1 0.59480 0.57603 0.20967 -0.16495 -0.16368 R23 R13 A27 D58 D33 1 0.12061 -0.10665 -0.09640 0.09364 0.09137 RFO step: Lambda0=1.094734313D-07 Lambda=-2.15480853D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05359703 RMS(Int)= 0.00184171 Iteration 2 RMS(Cart)= 0.00214130 RMS(Int)= 0.00056222 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00056222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59044 0.00010 0.00000 -0.00467 -0.00499 2.58545 R2 2.63783 0.00017 0.00000 0.00771 0.00729 2.64512 R3 2.02638 -0.00009 0.00000 -0.00388 -0.00388 2.02249 R4 4.21326 -0.00001 0.00000 0.08255 0.08253 4.29578 R5 2.02975 -0.00004 0.00000 -0.00085 -0.00085 2.02889 R6 2.86839 -0.00001 0.00000 0.00173 0.00191 2.87030 R7 2.58889 0.00072 0.00000 0.03747 0.03739 2.62628 R8 4.21637 -0.00008 0.00000 -0.05173 -0.05175 4.16462 R9 2.02964 -0.00001 0.00000 -0.00246 -0.00246 2.02718 R10 2.86829 -0.00009 0.00000 -0.00529 -0.00509 2.86320 R11 2.02620 -0.00002 0.00000 -0.00086 -0.00086 2.02534 R12 2.01295 -0.00010 0.00000 -0.00574 -0.00574 2.00721 R13 2.58972 -0.00009 0.00000 -0.00509 -0.00524 2.58448 R14 2.79821 0.00004 0.00000 -0.01289 -0.01289 2.78532 R15 2.01282 -0.00003 0.00000 0.00101 0.00101 2.01383 R16 2.79852 -0.00009 0.00000 0.00308 0.00302 2.80155 R17 2.04407 -0.00001 0.00000 0.00112 0.00112 2.04519 R18 2.05039 -0.00002 0.00000 0.00044 0.00044 2.05083 R19 2.94808 0.00009 0.00000 0.00047 0.00095 2.94903 R20 2.04412 -0.00002 0.00000 -0.00132 -0.00132 2.04280 R21 2.05023 0.00002 0.00000 0.00050 0.00050 2.05073 R22 2.63416 0.00017 0.00000 0.00271 0.00273 2.63689 R23 2.25195 0.00010 0.00000 0.00170 0.00170 2.25365 R24 2.63429 0.00008 0.00000 0.01360 0.01371 2.64800 R25 2.25207 -0.00004 0.00000 0.00083 0.00083 2.25290 A1 2.07500 -0.00002 0.00000 0.00448 0.00400 2.07900 A2 2.09493 -0.00003 0.00000 -0.01009 -0.00992 2.08501 A3 2.08541 0.00005 0.00000 0.00823 0.00845 2.09387 A4 1.70959 0.00003 0.00000 0.00520 0.00610 1.71569 A5 2.07972 -0.00005 0.00000 -0.00360 -0.00407 2.07565 A6 2.09697 0.00005 0.00000 0.02415 0.02324 2.12020 A7 1.71777 0.00004 0.00000 0.03294 0.03287 1.75063 A8 1.63858 -0.00008 0.00000 -0.05661 -0.05722 1.58137 A9 2.03490 0.00001 0.00000 -0.01321 -0.01198 2.02292 A10 1.70906 -0.00003 0.00000 -0.00889 -0.00807 1.70099 A11 2.07991 0.00003 0.00000 0.00554 0.00507 2.08499 A12 2.09664 -0.00004 0.00000 -0.01860 -0.01917 2.07748 A13 1.71708 0.00003 0.00000 0.00713 0.00742 1.72449 A14 1.63923 -0.00001 0.00000 0.03823 0.03724 1.67647 A15 2.03527 0.00001 0.00000 -0.00139 -0.00110 2.03417 A16 2.07488 -0.00009 0.00000 -0.00682 -0.00703 2.06784 A17 2.08513 0.00011 0.00000 0.01260 0.01268 2.09781 A18 2.09566 -0.00003 0.00000 -0.00652 -0.00639 2.08928 A19 1.55804 0.00003 0.00000 -0.00099 -0.00068 1.55735 A20 1.87804 0.00007 0.00000 -0.02215 -0.02297 1.85507 A21 1.64938 -0.00008 0.00000 -0.02833 -0.02766 1.62173 A22 2.21650 -0.00012 0.00000 -0.01054 -0.01163 2.20487 A23 2.10191 0.00007 0.00000 0.02757 0.02751 2.12943 A24 1.88785 0.00004 0.00000 0.00497 0.00455 1.89240 A25 1.87820 0.00004 0.00000 0.02573 0.02504 1.90324 A26 1.55950 -0.00002 0.00000 0.03264 0.03307 1.59257 A27 1.64740 -0.00003 0.00000 -0.00491 -0.00419 1.64321 A28 2.21531 -0.00001 0.00000 -0.00900 -0.01067 2.20464 A29 1.88798 -0.00001 0.00000 -0.00774 -0.00768 1.88030 A30 2.10306 0.00003 0.00000 -0.00714 -0.00752 2.09554 A31 1.93146 -0.00003 0.00000 0.00265 0.00343 1.93489 A32 1.86447 0.00000 0.00000 -0.00991 -0.00916 1.85531 A33 1.96300 0.00001 0.00000 0.00818 0.00565 1.96864 A34 1.86310 0.00001 0.00000 -0.00069 -0.00107 1.86203 A35 1.93881 -0.00001 0.00000 -0.00104 -0.00034 1.93847 A36 1.89839 0.00002 0.00000 -0.00007 0.00070 1.89909 A37 1.96261 0.00009 0.00000 -0.00122 -0.00377 1.95884 A38 1.93110 -0.00002 0.00000 -0.01052 -0.00978 1.92132 A39 1.86494 -0.00003 0.00000 0.01548 0.01613 1.88107 A40 1.93870 -0.00006 0.00000 -0.00979 -0.00933 1.92937 A41 1.89875 0.00000 0.00000 0.00755 0.00837 1.90712 A42 1.86320 0.00001 0.00000 0.00002 -0.00027 1.86293 A43 1.85171 0.00010 0.00000 0.00755 0.00683 1.85854 A44 2.29326 -0.00020 0.00000 -0.01925 -0.01888 2.27438 A45 2.13816 0.00010 0.00000 0.01169 0.01204 2.15021 A46 1.85188 0.00004 0.00000 0.00353 0.00275 1.85463 A47 2.29310 -0.00015 0.00000 -0.00819 -0.00800 2.28510 A48 2.13816 0.00011 0.00000 0.00494 0.00515 2.14330 A49 1.93269 -0.00016 0.00000 -0.01932 -0.01989 1.91280 D1 -1.13043 0.00003 0.00000 0.02365 0.02411 -1.10632 D2 -2.95109 -0.00001 0.00000 -0.01737 -0.01729 -2.96838 D3 0.60128 -0.00003 0.00000 -0.03429 -0.03476 0.56652 D4 1.75861 0.00005 0.00000 0.03652 0.03689 1.79550 D5 -0.06204 0.00000 0.00000 -0.00451 -0.00452 -0.06656 D6 -2.79286 -0.00002 0.00000 -0.02142 -0.02199 -2.81485 D7 -0.00203 0.00003 0.00000 -0.00928 -0.00930 -0.01133 D8 2.89001 -0.00001 0.00000 -0.01348 -0.01357 2.87644 D9 -2.89247 0.00003 0.00000 -0.01938 -0.01944 -2.91191 D10 -0.00044 -0.00001 0.00000 -0.02358 -0.02370 -0.02414 D11 -3.05170 0.00000 0.00000 -0.06205 -0.06214 -3.11384 D12 0.98257 0.00010 0.00000 -0.04501 -0.04429 0.93828 D13 -0.94909 0.00008 0.00000 -0.03535 -0.03526 -0.98436 D14 -0.93638 -0.00004 0.00000 -0.05613 -0.05590 -0.99228 D15 3.09789 0.00006 0.00000 -0.03909 -0.03805 3.05984 D16 1.16623 0.00004 0.00000 -0.02943 -0.02903 1.13720 D17 1.11646 -0.00004 0.00000 -0.07603 -0.07567 1.04079 D18 -1.13245 0.00005 0.00000 -0.05899 -0.05782 -1.19027 D19 -3.06411 0.00003 0.00000 -0.04933 -0.04880 -3.11291 D20 -0.56229 -0.00005 0.00000 0.10358 0.10351 -0.45878 D21 -2.74144 -0.00003 0.00000 0.12541 0.12575 -2.61570 D22 1.51981 -0.00002 0.00000 0.12209 0.12212 1.64194 D23 1.20964 -0.00005 0.00000 0.07986 0.07907 1.28871 D24 -0.96950 -0.00003 0.00000 0.10170 0.10130 -0.86820 D25 -2.99143 -0.00002 0.00000 0.09838 0.09768 -2.89375 D26 2.97988 -0.00005 0.00000 0.08518 0.08506 3.06495 D27 0.80074 -0.00003 0.00000 0.10702 0.10730 0.90803 D28 -1.22119 -0.00002 0.00000 0.10370 0.10367 -1.11752 D29 1.13157 -0.00005 0.00000 0.02287 0.02223 1.15380 D30 -1.75892 -0.00003 0.00000 0.02431 0.02368 -1.73524 D31 2.95114 -0.00002 0.00000 0.02743 0.02747 2.97861 D32 0.06065 0.00000 0.00000 0.02886 0.02892 0.08957 D33 -0.60050 -0.00001 0.00000 -0.01243 -0.01207 -0.61257 D34 2.79219 0.00001 0.00000 -0.01100 -0.01062 2.78157 D35 -0.98000 0.00001 0.00000 -0.04797 -0.04845 -1.02844 D36 3.05493 0.00002 0.00000 -0.05749 -0.05799 2.99695 D37 0.95111 0.00000 0.00000 -0.05286 -0.05319 0.89792 D38 -3.09521 -0.00002 0.00000 -0.05325 -0.05350 3.13448 D39 0.93972 -0.00001 0.00000 -0.06277 -0.06304 0.87669 D40 -1.16410 -0.00004 0.00000 -0.05814 -0.05824 -1.22234 D41 1.13474 -0.00004 0.00000 -0.06066 -0.06178 1.07296 D42 -1.11352 -0.00003 0.00000 -0.07018 -0.07132 -1.18484 D43 3.06584 -0.00005 0.00000 -0.06554 -0.06653 2.99932 D44 2.74818 -0.00003 0.00000 0.09292 0.09252 2.84070 D45 -1.51328 -0.00003 0.00000 0.08786 0.08784 -1.42544 D46 0.56831 -0.00001 0.00000 0.08613 0.08603 0.65435 D47 0.97652 0.00001 0.00000 0.08366 0.08366 1.06018 D48 2.99826 0.00002 0.00000 0.07860 0.07898 3.07723 D49 -1.20334 0.00004 0.00000 0.07687 0.07717 -1.12617 D50 -0.79334 -0.00001 0.00000 0.05576 0.05568 -0.73766 D51 1.22839 -0.00001 0.00000 0.05071 0.05100 1.27939 D52 -2.97320 0.00001 0.00000 0.04897 0.04919 -2.92401 D53 -0.00184 0.00003 0.00000 0.05248 0.05245 0.05061 D54 1.79465 0.00003 0.00000 0.11367 0.11301 1.90766 D55 -1.76250 0.00005 0.00000 0.05081 0.05036 -1.71213 D56 -1.79680 -0.00001 0.00000 0.07779 0.07783 -1.71897 D57 -0.00032 -0.00001 0.00000 0.13897 0.13840 0.13808 D58 2.72573 0.00001 0.00000 0.07611 0.07575 2.80147 D59 1.76093 -0.00002 0.00000 0.01387 0.01433 1.77526 D60 -2.72577 -0.00002 0.00000 0.07505 0.07490 -2.65088 D61 0.00027 0.00000 0.00000 0.01219 0.01225 0.01252 D62 1.83431 0.00006 0.00000 -0.08227 -0.08295 1.75136 D63 -1.29668 0.00003 0.00000 -0.11178 -0.11208 -1.40876 D64 -2.84667 0.00005 0.00000 -0.09746 -0.09838 -2.94504 D65 0.30554 0.00003 0.00000 -0.12697 -0.12751 0.17803 D66 -0.08885 0.00001 0.00000 -0.04881 -0.04891 -0.13777 D67 3.06335 -0.00002 0.00000 -0.07832 -0.07804 2.98530 D68 -1.83420 -0.00003 0.00000 0.00510 0.00573 -1.82847 D69 1.29610 -0.00001 0.00000 0.00435 0.00495 1.30106 D70 0.08841 -0.00001 0.00000 0.02926 0.02941 0.11782 D71 -3.06447 0.00002 0.00000 0.02851 0.02863 -3.03584 D72 2.84613 0.00000 0.00000 -0.02932 -0.02948 2.81665 D73 -0.30675 0.00002 0.00000 -0.03006 -0.03025 -0.33701 D74 -0.00411 -0.00002 0.00000 -0.12550 -0.12552 -0.12963 D75 2.17086 -0.00002 0.00000 -0.14781 -0.14809 2.02277 D76 -2.06639 -0.00003 0.00000 -0.14888 -0.14880 -2.21519 D77 -2.17993 0.00002 0.00000 -0.13437 -0.13410 -2.31404 D78 -0.00496 0.00002 0.00000 -0.15667 -0.15667 -0.16164 D79 2.04097 0.00001 0.00000 -0.15774 -0.15738 1.88359 D80 2.05759 0.00000 0.00000 -0.13288 -0.13302 1.92456 D81 -2.05063 0.00000 0.00000 -0.15519 -0.15559 -2.20622 D82 -0.00469 -0.00002 0.00000 -0.15626 -0.15630 -0.16099 D83 -0.14845 0.00003 0.00000 -0.06019 -0.05965 -0.20810 D84 3.00319 0.00001 0.00000 -0.05929 -0.05870 2.94449 D85 0.14862 -0.00003 0.00000 0.06720 0.06664 0.21527 D86 -3.00241 -0.00002 0.00000 0.09336 0.09273 -2.90968 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.251914 0.001800 NO RMS Displacement 0.053618 0.001200 NO Predicted change in Energy=-9.532422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.805244 2.026041 -0.239711 2 6 0 -4.509784 1.765598 0.114993 3 6 0 -5.414827 4.334515 0.274504 4 6 0 -6.279597 3.341050 -0.168957 5 1 0 -6.365813 1.283183 -0.768269 6 1 0 -7.192090 3.612170 -0.661429 7 6 0 -3.475598 2.992294 -1.495364 8 1 0 -2.536523 2.673263 -1.115145 9 6 0 -3.997595 4.253603 -1.411242 10 1 0 -3.492698 5.123406 -1.058848 11 1 0 -5.707504 5.363393 0.193764 12 1 0 -4.100269 0.794639 -0.090553 13 6 0 -4.402031 4.000999 1.350912 14 1 0 -3.617207 4.745410 1.385603 15 1 0 -4.931219 4.061818 2.296447 16 6 0 -3.807805 2.566100 1.198258 17 1 0 -2.747046 2.614344 0.995700 18 1 0 -3.923141 2.029256 2.134290 19 6 0 -5.053349 4.375232 -2.444897 20 6 0 -4.160623 2.276396 -2.586552 21 8 0 -5.212504 3.104847 -2.999775 22 8 0 -3.931378 1.222096 -3.093697 23 8 0 -5.693914 5.321630 -2.785859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368160 0.000000 3 C 2.397059 2.728348 0.000000 4 C 1.399737 2.386402 1.389769 0.000000 5 H 1.070257 2.111332 3.361900 2.145093 0.000000 6 H 2.148719 3.347749 2.134576 1.071764 2.473525 7 C 2.817368 2.273230 2.948660 3.121441 3.435560 8 H 3.445260 2.496169 3.602155 3.918139 4.088534 9 C 3.098728 2.963428 2.203822 2.753826 3.852956 10 H 3.951269 3.699628 2.468757 3.425713 4.804846 11 H 3.366804 3.792739 1.072739 2.132775 4.243464 12 H 2.108445 1.073645 3.793686 3.352585 2.414677 13 C 2.898197 2.556585 1.515138 2.504154 3.966597 14 H 3.850210 3.360123 2.152862 3.387802 4.917419 15 H 3.367551 3.195149 2.096782 2.901008 4.378511 16 C 2.519758 1.518895 2.561861 2.929092 3.472249 17 H 3.350361 2.145521 3.255176 3.789914 4.240172 18 H 3.029555 2.119251 3.316346 3.546637 3.866280 19 C 3.308609 3.695767 2.743623 2.784442 3.754252 20 C 2.876650 2.771493 3.740925 3.386488 3.025803 21 O 3.022105 3.462541 3.503415 3.034470 3.102935 22 O 3.507555 3.305396 4.820016 4.307923 3.367168 23 O 4.166074 4.739459 3.227709 3.333751 4.564118 6 7 8 9 10 6 H 0.000000 7 C 3.859016 0.000000 8 H 4.770923 1.062172 0.000000 9 C 3.343419 1.367647 2.172529 0.000000 10 H 4.015878 2.175426 2.630711 1.065674 0.000000 11 H 2.449925 3.668333 4.359491 2.594507 2.555777 12 H 4.221817 2.682051 2.650343 3.703943 4.477160 13 C 3.461955 3.158647 3.365181 2.803012 2.809560 14 H 4.272512 3.375417 3.422778 2.865120 2.476636 15 H 3.750034 4.200065 4.393360 3.828236 3.801883 16 C 4.000760 2.747290 2.641870 3.113387 3.425440 17 H 4.847695 2.622791 2.122135 3.169293 3.327545 18 H 4.583414 3.781815 3.591140 4.186175 4.467122 19 C 2.887427 2.302917 3.316527 1.482515 2.217324 20 C 3.831472 1.473927 2.227160 2.305923 3.299314 21 O 3.105479 2.300600 3.301358 2.306313 3.286261 22 O 4.718116 2.428170 2.822442 3.467719 4.421909 23 O 3.111267 3.465849 4.446824 2.430586 2.804855 11 12 13 14 15 11 H 0.000000 12 H 4.851552 0.000000 13 C 2.213451 3.528403 0.000000 14 H 2.484295 4.245112 1.082266 0.000000 15 H 2.591909 4.130703 1.085253 1.738839 0.000000 16 C 3.527423 2.210123 1.560558 2.195636 2.169158 17 H 4.118821 2.514455 2.188142 2.334662 2.925361 18 H 4.250418 2.550604 2.175037 2.834011 2.274604 19 C 2.892562 4.389982 3.869423 4.107586 4.753260 20 C 4.433119 2.903318 4.305363 4.708433 5.255970 21 O 3.942683 3.877848 4.515355 4.946509 5.389330 22 O 5.577846 3.038111 5.262924 5.707589 6.173926 23 O 2.979947 5.504364 4.530552 4.695299 5.291376 16 17 18 19 20 16 C 0.000000 17 H 1.081003 0.000000 18 H 1.085200 1.738366 0.000000 19 C 4.254047 4.500829 5.267820 0.000000 20 C 3.812243 3.865868 4.733267 2.285200 0.000000 21 O 4.459474 4.720476 5.401664 1.395385 1.401263 22 O 4.499167 4.479304 5.289936 3.409110 1.192182 23 O 5.198417 5.505780 6.179258 1.192580 3.415283 21 22 23 21 O 0.000000 22 O 2.279223 0.000000 23 O 2.278517 4.472972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794510 -0.627087 1.481878 2 6 0 1.210933 -1.369051 0.410456 3 6 0 1.290906 1.351699 0.223352 4 6 0 0.824064 0.769692 1.395863 5 1 0 0.252556 -1.102687 2.272789 6 1 0 0.287070 1.365042 2.107111 7 6 0 -0.369640 -0.705451 -1.082527 8 1 0 0.057142 -1.358859 -1.803030 9 6 0 -0.328065 0.661410 -1.103023 10 1 0 0.033510 1.269972 -1.899626 11 1 0 1.181609 2.409093 0.079331 12 1 0 1.038642 -2.428774 0.414234 13 6 0 2.416626 0.677799 -0.534445 14 1 0 2.475317 1.050142 -1.548948 15 1 0 3.336411 0.973640 -0.040231 16 6 0 2.312455 -0.879138 -0.513491 17 1 0 2.157047 -1.262433 -1.512240 18 1 0 3.250342 -1.296116 -0.161134 19 6 0 -1.409816 1.159363 -0.220013 20 6 0 -1.479589 -1.124741 -0.208072 21 8 0 -1.952081 0.039681 0.411936 22 8 0 -1.959983 -2.198899 -0.016493 23 8 0 -1.793429 2.270968 -0.021459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2327019 0.8997561 0.6774206 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2303094173 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.014475 -0.000532 0.013877 Ang= 2.30 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608256775 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172940 0.004238445 0.001465984 2 6 0.001941090 0.000229156 0.002728819 3 6 -0.010275034 -0.014638144 -0.004848031 4 6 0.011437796 0.010003015 0.005038194 5 1 -0.001700889 0.000041487 -0.000985826 6 1 -0.000333000 -0.000932151 0.000130220 7 6 -0.004053698 -0.000403809 0.001767068 8 1 0.001652786 -0.001709557 -0.003252865 9 6 0.000734731 0.000836490 -0.002949826 10 1 -0.001518691 0.000386116 0.002736509 11 1 -0.000975947 0.000394118 -0.001247382 12 1 0.000945688 0.000161769 -0.001645749 13 6 0.000910964 -0.000563063 0.001598940 14 1 0.000264031 -0.000441518 -0.000775275 15 1 0.000296257 -0.000095082 0.000284136 16 6 -0.000283256 0.002136613 -0.000206860 17 1 0.000197579 -0.001078971 0.002130499 18 1 -0.001182032 0.000472425 -0.000203656 19 6 -0.001744836 0.004277556 -0.000276641 20 6 0.002683016 -0.002935321 -0.001421299 21 8 0.005154231 0.002709894 0.000864127 22 8 -0.003489110 -0.000274452 0.000290415 23 8 -0.000834614 -0.002815016 -0.001221501 ------------------------------------------------------------------- Cartesian Forces: Max 0.014638144 RMS 0.003428824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015827743 RMS 0.001720366 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 29 33 34 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 --- -0.12812 -0.00308 0.00303 0.01024 0.01556 Eigenvalues --- 0.01640 0.01746 0.02010 0.02045 0.02583 Eigenvalues --- 0.03112 0.03300 0.03488 0.03534 0.03845 Eigenvalues --- 0.04028 0.04470 0.04783 0.05074 0.05246 Eigenvalues --- 0.05665 0.06014 0.06932 0.07328 0.09042 Eigenvalues --- 0.09301 0.09575 0.09815 0.10440 0.10855 Eigenvalues --- 0.11454 0.11724 0.13403 0.13721 0.14401 Eigenvalues --- 0.15546 0.17317 0.21255 0.22420 0.26619 Eigenvalues --- 0.27866 0.28756 0.28899 0.29395 0.29589 Eigenvalues --- 0.29764 0.29959 0.30065 0.30204 0.30316 Eigenvalues --- 0.30416 0.30728 0.31429 0.31933 0.34021 Eigenvalues --- 0.36478 0.37677 0.42897 0.46164 0.51005 Eigenvalues --- 0.61694 0.73076 0.89844 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.59554 0.57571 0.20989 -0.16508 -0.16411 R23 R13 A27 D58 D33 1 0.12060 -0.10711 -0.09879 0.09278 0.09062 RFO step: Lambda0=8.415795783D-06 Lambda=-3.36535486D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09091955 RMS(Int)= 0.00371582 Iteration 2 RMS(Cart)= 0.00502473 RMS(Int)= 0.00088621 Iteration 3 RMS(Cart)= 0.00001176 RMS(Int)= 0.00088618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58545 -0.00007 0.00000 -0.00145 -0.00174 2.58371 R2 2.64512 -0.00311 0.00000 -0.01061 -0.01101 2.63411 R3 2.02249 0.00135 0.00000 0.00627 0.00627 2.02877 R4 4.29578 0.00041 0.00000 0.11828 0.11771 4.41349 R5 2.02889 0.00053 0.00000 0.00096 0.00096 2.02986 R6 2.87030 -0.00017 0.00000 -0.00566 -0.00520 2.86510 R7 2.62628 -0.01583 0.00000 -0.07003 -0.07012 2.55616 R8 4.16462 0.00078 0.00000 -0.09083 -0.09075 4.07387 R9 2.02718 0.00074 0.00000 0.00798 0.00798 2.03517 R10 2.86320 0.00194 0.00000 0.01067 0.01113 2.87433 R11 2.02534 -0.00001 0.00000 0.00165 0.00165 2.02699 R12 2.00721 0.00081 0.00000 0.00272 0.00272 2.00993 R13 2.58448 0.00349 0.00000 0.00652 0.00549 2.58997 R14 2.78532 0.00088 0.00000 -0.00202 -0.00212 2.78320 R15 2.01383 0.00050 0.00000 0.00251 0.00251 2.01634 R16 2.80155 0.00107 0.00000 0.01934 0.01927 2.82082 R17 2.04519 -0.00014 0.00000 0.00035 0.00035 2.04554 R18 2.05083 0.00010 0.00000 -0.00206 -0.00206 2.04877 R19 2.94903 -0.00209 0.00000 0.00030 0.00151 2.95054 R20 2.04280 -0.00025 0.00000 -0.00163 -0.00163 2.04117 R21 2.05073 -0.00028 0.00000 0.00042 0.00042 2.05115 R22 2.63689 -0.00222 0.00000 -0.01982 -0.01958 2.61731 R23 2.25365 -0.00144 0.00000 -0.00536 -0.00536 2.24829 R24 2.64800 -0.00172 0.00000 -0.00585 -0.00564 2.64236 R25 2.25290 -0.00055 0.00000 -0.00321 -0.00321 2.24968 A1 2.07900 0.00034 0.00000 0.00606 0.00557 2.08457 A2 2.08501 0.00125 0.00000 0.02687 0.02708 2.11209 A3 2.09387 -0.00157 0.00000 -0.03562 -0.03552 2.05835 A4 1.71569 -0.00174 0.00000 -0.01461 -0.01456 1.70113 A5 2.07565 0.00132 0.00000 -0.00116 -0.00186 2.07379 A6 2.12020 -0.00184 0.00000 -0.02282 -0.02350 2.09670 A7 1.75063 -0.00123 0.00000 -0.02336 -0.02248 1.72815 A8 1.58137 0.00301 0.00000 0.01286 0.01130 1.59267 A9 2.02292 0.00048 0.00000 0.03364 0.03487 2.05780 A10 1.70099 0.00040 0.00000 -0.00019 -0.00015 1.70084 A11 2.08499 -0.00072 0.00000 -0.00694 -0.00732 2.07767 A12 2.07748 0.00048 0.00000 0.01442 0.01372 2.09120 A13 1.72449 -0.00101 0.00000 -0.01364 -0.01279 1.71171 A14 1.67647 0.00116 0.00000 0.02447 0.02293 1.69940 A15 2.03417 0.00001 0.00000 -0.01189 -0.01071 2.02346 A16 2.06784 0.00207 0.00000 0.00647 0.00606 2.07390 A17 2.09781 -0.00187 0.00000 -0.01504 -0.01504 2.08277 A18 2.08928 -0.00007 0.00000 0.00379 0.00387 2.09315 A19 1.55735 -0.00042 0.00000 0.02205 0.02294 1.58029 A20 1.85507 -0.00155 0.00000 -0.02339 -0.02617 1.82890 A21 1.62173 0.00188 0.00000 -0.02908 -0.02733 1.59440 A22 2.20487 0.00178 0.00000 0.01971 0.01921 2.22408 A23 2.12943 -0.00160 0.00000 -0.02230 -0.02213 2.10729 A24 1.89240 -0.00018 0.00000 0.01050 0.01063 1.90303 A25 1.90324 -0.00065 0.00000 0.01059 0.00733 1.91058 A26 1.59257 -0.00050 0.00000 -0.04450 -0.04265 1.54992 A27 1.64321 0.00057 0.00000 0.06881 0.06990 1.71312 A28 2.20464 0.00088 0.00000 0.00856 0.00764 2.21228 A29 1.88030 -0.00003 0.00000 -0.00547 -0.00545 1.87484 A30 2.09554 -0.00058 0.00000 -0.01582 -0.01516 2.08038 A31 1.93489 0.00054 0.00000 -0.00035 0.00042 1.93532 A32 1.85531 -0.00050 0.00000 -0.00380 -0.00297 1.85234 A33 1.96864 0.00028 0.00000 0.00154 -0.00107 1.96757 A34 1.86203 0.00024 0.00000 0.00642 0.00603 1.86805 A35 1.93847 -0.00051 0.00000 -0.00210 -0.00131 1.93716 A36 1.89909 -0.00008 0.00000 -0.00150 -0.00077 1.89832 A37 1.95884 -0.00170 0.00000 -0.00046 -0.00320 1.95563 A38 1.92132 0.00060 0.00000 0.01594 0.01678 1.93810 A39 1.88107 0.00077 0.00000 -0.01193 -0.01133 1.86974 A40 1.92937 0.00114 0.00000 0.01288 0.01339 1.94276 A41 1.90712 -0.00022 0.00000 -0.00897 -0.00814 1.89898 A42 1.86293 -0.00055 0.00000 -0.00883 -0.00911 1.85382 A43 1.85854 -0.00201 0.00000 -0.00886 -0.00969 1.84885 A44 2.27438 0.00418 0.00000 0.02508 0.02533 2.29970 A45 2.15021 -0.00217 0.00000 -0.01653 -0.01633 2.13387 A46 1.85463 -0.00192 0.00000 -0.01239 -0.01322 1.84141 A47 2.28510 0.00378 0.00000 0.02971 0.02999 2.31510 A48 2.14330 -0.00186 0.00000 -0.01692 -0.01664 2.12666 A49 1.91280 0.00443 0.00000 0.03026 0.02999 1.94278 D1 -1.10632 -0.00145 0.00000 0.00841 0.01018 -1.09614 D2 -2.96838 0.00067 0.00000 0.04556 0.04618 -2.92220 D3 0.56652 0.00065 0.00000 0.00974 0.00989 0.57641 D4 1.79550 -0.00154 0.00000 -0.00908 -0.00803 1.78746 D5 -0.06656 0.00058 0.00000 0.02807 0.02796 -0.03860 D6 -2.81485 0.00056 0.00000 -0.00776 -0.00832 -2.82317 D7 -0.01133 -0.00004 0.00000 0.04376 0.04389 0.03256 D8 2.87644 0.00053 0.00000 0.02330 0.02304 2.89948 D9 -2.91191 -0.00035 0.00000 0.05257 0.05298 -2.85893 D10 -0.02414 0.00022 0.00000 0.03211 0.03212 0.00798 D11 -3.11384 0.00014 0.00000 -0.09340 -0.09334 3.07601 D12 0.93828 -0.00127 0.00000 -0.11736 -0.11611 0.82217 D13 -0.98436 -0.00145 0.00000 -0.11505 -0.11507 -1.09943 D14 -0.99228 0.00065 0.00000 -0.10565 -0.10536 -1.09764 D15 3.05984 -0.00076 0.00000 -0.12962 -0.12814 2.93171 D16 1.13720 -0.00094 0.00000 -0.12731 -0.12710 1.01010 D17 1.04079 0.00165 0.00000 -0.07100 -0.06993 0.97087 D18 -1.19027 0.00024 0.00000 -0.09496 -0.09271 -1.28297 D19 -3.11291 0.00006 0.00000 -0.09265 -0.09167 3.07861 D20 -0.45878 0.00052 0.00000 -0.09171 -0.09148 -0.55027 D21 -2.61570 -0.00018 0.00000 -0.11973 -0.11918 -2.73488 D22 1.64194 -0.00029 0.00000 -0.11102 -0.11078 1.53116 D23 1.28871 0.00012 0.00000 -0.10366 -0.10445 1.18426 D24 -0.86820 -0.00058 0.00000 -0.13167 -0.13215 -1.00035 D25 -2.89375 -0.00068 0.00000 -0.12297 -0.12375 -3.01750 D26 3.06495 0.00030 0.00000 -0.11959 -0.11980 2.94515 D27 0.90803 -0.00040 0.00000 -0.14760 -0.14750 0.76054 D28 -1.11752 -0.00050 0.00000 -0.13890 -0.13910 -1.25662 D29 1.15380 0.00119 0.00000 0.02027 0.01867 1.17247 D30 -1.73524 0.00090 0.00000 0.04344 0.04247 -1.69277 D31 2.97861 0.00005 0.00000 0.00206 0.00149 2.98011 D32 0.08957 -0.00024 0.00000 0.02523 0.02529 0.11486 D33 -0.61257 -0.00051 0.00000 -0.01174 -0.01169 -0.62427 D34 2.78157 -0.00080 0.00000 0.01143 0.01210 2.79367 D35 -1.02844 -0.00007 0.00000 -0.11730 -0.11870 -1.14714 D36 2.99695 -0.00061 0.00000 -0.10938 -0.10995 2.88700 D37 0.89792 -0.00001 0.00000 -0.09382 -0.09371 0.80421 D38 3.13448 0.00082 0.00000 -0.10664 -0.10795 3.02653 D39 0.87669 0.00029 0.00000 -0.09871 -0.09920 0.77749 D40 -1.22234 0.00088 0.00000 -0.08315 -0.08296 -1.30530 D41 1.07296 0.00075 0.00000 -0.09728 -0.09946 0.97350 D42 -1.18484 0.00022 0.00000 -0.08935 -0.09071 -1.27555 D43 2.99932 0.00081 0.00000 -0.07379 -0.07447 2.92485 D44 2.84070 0.00057 0.00000 -0.08040 -0.08083 2.75987 D45 -1.42544 0.00085 0.00000 -0.07511 -0.07515 -1.50059 D46 0.65435 0.00060 0.00000 -0.07852 -0.07860 0.57575 D47 1.06018 -0.00068 0.00000 -0.09788 -0.09786 0.96232 D48 3.07723 -0.00040 0.00000 -0.09259 -0.09219 2.98505 D49 -1.12617 -0.00065 0.00000 -0.09600 -0.09564 -1.22181 D50 -0.73766 -0.00016 0.00000 -0.09281 -0.09301 -0.83067 D51 1.27939 0.00012 0.00000 -0.08752 -0.08733 1.19206 D52 -2.92401 -0.00013 0.00000 -0.09093 -0.09079 -3.01480 D53 0.05061 -0.00149 0.00000 0.11740 0.11679 0.16740 D54 1.90766 -0.00223 0.00000 0.07063 0.06917 1.97683 D55 -1.71213 -0.00187 0.00000 0.03785 0.03681 -1.67532 D56 -1.71897 -0.00047 0.00000 0.09844 0.09947 -1.61950 D57 0.13808 -0.00121 0.00000 0.05167 0.05185 0.18993 D58 2.80147 -0.00084 0.00000 0.01889 0.01949 2.82096 D59 1.77526 -0.00006 0.00000 0.07983 0.08011 1.85537 D60 -2.65088 -0.00079 0.00000 0.03306 0.03249 -2.61839 D61 0.01252 -0.00043 0.00000 0.00027 0.00012 0.01264 D62 1.75136 0.00032 0.00000 0.00190 -0.00050 1.75086 D63 -1.40876 0.00048 0.00000 0.02602 0.02412 -1.38464 D64 -2.94504 0.00090 0.00000 0.00838 0.00861 -2.93643 D65 0.17803 0.00106 0.00000 0.03250 0.03323 0.21125 D66 -0.13777 0.00131 0.00000 0.03582 0.03588 -0.10188 D67 2.98530 0.00147 0.00000 0.05994 0.06050 3.04580 D68 -1.82847 -0.00007 0.00000 -0.07135 -0.06921 -1.89769 D69 1.30106 0.00004 0.00000 -0.10092 -0.09938 1.20168 D70 0.11782 -0.00056 0.00000 -0.03553 -0.03556 0.08226 D71 -3.03584 -0.00045 0.00000 -0.06510 -0.06572 -3.10156 D72 2.81665 0.00023 0.00000 -0.05819 -0.05789 2.75876 D73 -0.33701 0.00035 0.00000 -0.08776 -0.08805 -0.42506 D74 -0.12963 0.00080 0.00000 0.12665 0.12647 -0.00316 D75 2.02277 0.00120 0.00000 0.15647 0.15611 2.17888 D76 -2.21519 0.00106 0.00000 0.14787 0.14788 -2.06731 D77 -2.31404 0.00026 0.00000 0.12758 0.12776 -2.18628 D78 -0.16164 0.00066 0.00000 0.15739 0.15740 -0.00424 D79 1.88359 0.00052 0.00000 0.14879 0.14916 2.03275 D80 1.92456 0.00031 0.00000 0.12188 0.12164 2.04620 D81 -2.20622 0.00070 0.00000 0.15170 0.15128 -2.05494 D82 -0.16099 0.00056 0.00000 0.14310 0.14305 -0.01795 D83 -0.20810 0.00077 0.00000 0.05531 0.05637 -0.15173 D84 2.94449 0.00061 0.00000 0.08190 0.08262 3.02710 D85 0.21527 -0.00100 0.00000 -0.05535 -0.05644 0.15882 D86 -2.90968 -0.00122 0.00000 -0.07764 -0.07837 -2.98804 Item Value Threshold Converged? Maximum Force 0.015828 0.000450 NO RMS Force 0.001720 0.000300 NO Maximum Displacement 0.360230 0.001800 NO RMS Displacement 0.090831 0.001200 NO Predicted change in Energy=-2.885477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.817365 2.070860 -0.239924 2 6 0 -4.533463 1.754750 0.107949 3 6 0 -5.377225 4.332225 0.292384 4 6 0 -6.253061 3.389989 -0.125699 5 1 0 -6.418942 1.390274 -0.812179 6 1 0 -7.169186 3.683747 -0.600016 7 6 0 -3.453151 3.066622 -1.494101 8 1 0 -2.506609 2.800245 -1.088675 9 6 0 -4.075515 4.285788 -1.425427 10 1 0 -3.644931 5.204803 -1.096033 11 1 0 -5.660739 5.369844 0.239316 12 1 0 -4.143234 0.793541 -0.170627 13 6 0 -4.331207 3.981113 1.339330 14 1 0 -3.496130 4.668487 1.296155 15 1 0 -4.809350 4.122401 2.302050 16 6 0 -3.843874 2.501583 1.232851 17 1 0 -2.769721 2.448329 1.132516 18 1 0 -4.088032 1.985516 2.156001 19 6 0 -5.124692 4.312380 -2.486894 20 6 0 -4.050512 2.283344 -2.588995 21 8 0 -5.125578 3.048031 -3.052317 22 8 0 -3.780701 1.225847 -3.064544 23 8 0 -5.884539 5.161566 -2.828949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367240 0.000000 3 C 2.364498 2.718332 0.000000 4 C 1.393909 2.384453 1.352660 0.000000 5 H 1.073577 2.129439 3.310636 2.120762 0.000000 6 H 2.135063 3.342047 2.104287 1.072639 2.422375 7 C 2.855522 2.335518 2.914677 3.133143 3.474345 8 H 3.494779 2.575481 3.534788 3.912930 4.167831 9 C 3.057018 2.994513 2.155802 2.689508 3.775145 10 H 3.908195 3.760575 2.385359 3.322264 4.725076 11 H 3.337290 3.789052 1.076964 2.098549 4.185391 12 H 2.106907 1.074153 3.776161 3.345883 2.438549 13 C 2.889944 2.552234 1.521029 2.487822 3.962332 14 H 3.807275 3.313270 2.158506 3.355130 4.871815 15 H 3.418560 3.239748 2.098872 2.917995 4.444517 16 C 2.499851 1.516145 2.566494 2.905014 3.471041 17 H 3.363660 2.154431 3.324750 3.821451 4.268270 18 H 2.956067 2.108597 3.262228 3.444714 3.820674 19 C 3.248550 3.691102 2.790798 2.774754 3.608110 20 C 2.947041 2.790369 3.776299 3.484783 3.092590 21 O 3.056630 3.465611 3.591589 3.154877 3.072323 22 O 3.583368 3.303196 4.844321 4.408275 3.472823 23 O 4.032372 4.696506 3.269235 3.252976 4.309941 6 7 8 9 10 6 H 0.000000 7 C 3.871582 0.000000 8 H 4.770638 1.063611 0.000000 9 C 3.257998 1.370554 2.186711 0.000000 10 H 3.870402 2.183359 2.660400 1.067001 0.000000 11 H 2.413051 3.630842 4.279595 2.541551 2.423609 12 H 4.206429 2.719319 2.747401 3.711455 4.534745 13 C 3.450161 3.104128 3.258653 2.793222 2.810585 14 H 4.249296 3.217663 3.186989 2.808764 2.456083 15 H 3.766063 4.167099 4.306707 3.802538 3.751591 16 C 3.976758 2.812152 2.695730 3.209904 3.573609 17 H 4.887045 2.783609 2.264235 3.409461 3.651105 18 H 4.469131 3.859419 3.700352 4.256528 4.597377 19 C 2.852269 2.309025 3.331055 1.492713 2.218243 20 C 3.955161 1.472805 2.213997 2.316095 3.305806 21 O 3.254881 2.285912 3.282726 2.298140 3.266654 22 O 4.857675 2.441728 2.829505 3.483800 4.441347 23 O 2.966885 3.475954 4.473791 2.451414 2.832086 11 12 13 14 15 11 H 0.000000 12 H 4.838742 0.000000 13 C 2.215009 3.532126 0.000000 14 H 2.508853 4.193495 1.082452 0.000000 15 H 2.556531 4.199899 1.084164 1.742005 0.000000 16 C 3.537659 2.230868 1.561358 2.195543 2.168498 17 H 4.206072 2.514566 2.197825 2.341698 2.886245 18 H 4.195327 2.614775 2.169906 2.878892 2.260068 19 C 2.972843 4.325573 3.921651 4.134064 4.803073 20 C 4.485383 2.841938 4.288700 4.592455 5.280179 21 O 4.063504 3.788385 4.559412 4.918353 5.470240 22 O 5.623411 2.948403 5.223855 5.563134 6.184536 23 O 3.083458 5.401709 4.602267 4.792088 5.344441 16 17 18 19 20 16 C 0.000000 17 H 1.080143 0.000000 18 H 1.085424 1.731953 0.000000 19 C 4.330817 4.703265 5.295794 0.000000 20 C 3.833645 3.939199 4.754482 2.298103 0.000000 21 O 4.506000 4.839683 5.415905 1.385022 1.398278 22 O 4.483202 4.486854 5.284472 3.415652 1.190481 23 O 5.266692 5.723369 6.177739 1.189742 3.421316 21 22 23 21 O 0.000000 22 O 2.264773 0.000000 23 O 2.256756 4.468952 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790906 -0.459560 1.515059 2 6 0 1.197125 -1.326225 0.538727 3 6 0 1.322320 1.352166 0.091649 4 6 0 0.874624 0.913568 1.290353 5 1 0 0.198883 -0.798340 2.344097 6 1 0 0.358309 1.586017 1.947456 7 6 0 -0.367602 -0.711930 -1.082666 8 1 0 0.080980 -1.376204 -1.781795 9 6 0 -0.336661 0.658197 -1.097329 10 1 0 0.003227 1.280670 -1.894509 11 1 0 1.247976 2.400758 -0.142401 12 1 0 0.944142 -2.366042 0.631374 13 6 0 2.416856 0.584591 -0.633850 14 1 0 2.404176 0.803685 -1.693821 15 1 0 3.356565 0.958714 -0.243476 16 6 0 2.344513 -0.954275 -0.379886 17 1 0 2.291552 -1.503354 -1.308549 18 1 0 3.260573 -1.271769 0.108148 19 6 0 -1.443036 1.139623 -0.218492 20 6 0 -1.480677 -1.158154 -0.227619 21 8 0 -1.997008 0.005249 0.351241 22 8 0 -1.934855 -2.232735 0.009536 23 8 0 -1.825211 2.234719 0.046448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2405044 0.8904740 0.6703795 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6008484905 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 0.023339 -0.000427 -0.001499 Ang= 2.68 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.607819151 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035021 -0.005972067 -0.002511385 2 6 -0.002957101 -0.000101292 -0.002053994 3 6 0.008199116 0.016827596 0.010484176 4 6 -0.012446977 -0.009463316 -0.006243075 5 1 0.002649027 -0.001721584 0.001104123 6 1 -0.000203032 -0.000498236 0.000607687 7 6 -0.001479759 -0.001172001 0.002348656 8 1 0.000583188 0.000779687 -0.000176052 9 6 0.006015326 0.002907730 -0.006708199 10 1 0.000269119 -0.001045569 0.002447221 11 1 0.000629091 -0.001618818 0.000104639 12 1 0.001525399 0.000691388 0.001350173 13 6 0.001081290 0.000319050 -0.001865674 14 1 -0.000217861 0.000129129 -0.000638811 15 1 0.000769657 0.000276194 0.000576287 16 6 -0.000675766 -0.000384708 0.000718685 17 1 0.000590881 0.000340561 -0.000827064 18 1 -0.000951410 -0.000004231 -0.000193857 19 6 0.000306695 -0.005521023 0.003020356 20 6 -0.004632645 0.003795878 0.002294115 21 8 -0.001575138 -0.000966620 -0.004365725 22 8 0.002220789 -0.002569414 0.000550472 23 8 0.000335132 0.004971668 -0.000022757 ------------------------------------------------------------------- Cartesian Forces: Max 0.016827596 RMS 0.003946185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019037270 RMS 0.002012411 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 18 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 --- -0.12812 -0.00159 0.00356 0.00997 0.01539 Eigenvalues --- 0.01591 0.01677 0.02015 0.02040 0.02633 Eigenvalues --- 0.03108 0.03286 0.03524 0.03556 0.03848 Eigenvalues --- 0.04032 0.04467 0.04751 0.05075 0.05223 Eigenvalues --- 0.05672 0.06087 0.06967 0.07307 0.08984 Eigenvalues --- 0.09277 0.09620 0.09824 0.10485 0.10940 Eigenvalues --- 0.11496 0.11719 0.13431 0.13738 0.14412 Eigenvalues --- 0.15709 0.17330 0.21295 0.22426 0.26820 Eigenvalues --- 0.27894 0.28758 0.28968 0.29413 0.29613 Eigenvalues --- 0.29791 0.29966 0.30083 0.30205 0.30358 Eigenvalues --- 0.30425 0.30716 0.31511 0.31950 0.34394 Eigenvalues --- 0.36711 0.38738 0.43099 0.46704 0.51134 Eigenvalues --- 0.61840 0.73325 0.89889 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.59414 0.57624 0.21028 -0.16691 -0.16216 R23 R13 A27 D58 D71 1 0.12058 -0.10670 -0.10397 0.09260 -0.09189 RFO step: Lambda0=1.903897987D-05 Lambda=-4.27388725D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06806536 RMS(Int)= 0.00419162 Iteration 2 RMS(Cart)= 0.00418175 RMS(Int)= 0.00094465 Iteration 3 RMS(Cart)= 0.00002452 RMS(Int)= 0.00094433 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58371 -0.00151 0.00000 -0.00070 -0.00050 2.58321 R2 2.63411 0.00467 0.00000 0.00980 0.00993 2.64403 R3 2.02877 -0.00098 0.00000 -0.00322 -0.00322 2.02554 R4 4.41349 -0.00043 0.00000 -0.12527 -0.12516 4.28833 R5 2.02986 -0.00041 0.00000 -0.00234 -0.00234 2.02752 R6 2.86510 0.00059 0.00000 0.00040 0.00015 2.86525 R7 2.55616 0.01904 0.00000 0.07235 0.07226 2.62842 R8 4.07387 0.00324 0.00000 0.06193 0.06186 4.13573 R9 2.03517 -0.00173 0.00000 -0.00966 -0.00966 2.02551 R10 2.87433 -0.00115 0.00000 -0.00337 -0.00325 2.87108 R11 2.02699 -0.00023 0.00000 -0.00243 -0.00243 2.02456 R12 2.00993 0.00026 0.00000 0.00428 0.00428 2.01421 R13 2.58997 -0.00204 0.00000 -0.00334 -0.00395 2.58602 R14 2.78320 0.00002 0.00000 0.00589 0.00545 2.78865 R15 2.01634 -0.00004 0.00000 -0.00133 -0.00133 2.01501 R16 2.82082 -0.00089 0.00000 -0.02052 -0.02046 2.80036 R17 2.04554 -0.00006 0.00000 -0.00146 -0.00146 2.04407 R18 2.04877 0.00021 0.00000 0.00295 0.00295 2.05173 R19 2.95054 0.00068 0.00000 -0.00794 -0.00808 2.94246 R20 2.04117 0.00065 0.00000 0.00276 0.00276 2.04393 R21 2.05115 0.00005 0.00000 -0.00133 -0.00133 2.04982 R22 2.61731 0.00245 0.00000 0.02071 0.02134 2.63865 R23 2.24829 0.00334 0.00000 0.00626 0.00626 2.25455 R24 2.64236 0.00205 0.00000 -0.00054 -0.00018 2.64218 R25 2.24968 0.00257 0.00000 0.00786 0.00786 2.25754 A1 2.08457 -0.00025 0.00000 -0.00944 -0.01042 2.07415 A2 2.11209 -0.00295 0.00000 -0.03305 -0.03269 2.07940 A3 2.05835 0.00324 0.00000 0.04401 0.04471 2.10306 A4 1.70113 0.00227 0.00000 0.02404 0.02505 1.72618 A5 2.07379 -0.00139 0.00000 0.01409 0.01409 2.08788 A6 2.09670 0.00219 0.00000 -0.01087 -0.01298 2.08372 A7 1.72815 0.00067 0.00000 -0.02223 -0.02214 1.70601 A8 1.59267 -0.00298 0.00000 0.03302 0.03206 1.62472 A9 2.05780 -0.00077 0.00000 -0.01602 -0.01461 2.04319 A10 1.70084 -0.00013 0.00000 -0.00775 -0.00681 1.69403 A11 2.07767 0.00098 0.00000 0.01117 0.01129 2.08896 A12 2.09120 -0.00079 0.00000 0.01792 0.01549 2.10669 A13 1.71171 0.00074 0.00000 0.02299 0.02267 1.73438 A14 1.69940 -0.00160 0.00000 -0.05849 -0.05898 1.64042 A15 2.02346 0.00024 0.00000 -0.00971 -0.00854 2.01492 A16 2.07390 -0.00281 0.00000 -0.00539 -0.00652 2.06738 A17 2.08277 0.00102 0.00000 -0.00763 -0.00699 2.07578 A18 2.09315 0.00174 0.00000 0.01185 0.01246 2.10561 A19 1.58029 -0.00065 0.00000 0.02390 0.02408 1.60437 A20 1.82890 0.00276 0.00000 0.04193 0.04142 1.87032 A21 1.59440 -0.00147 0.00000 -0.05740 -0.05687 1.53753 A22 2.22408 -0.00149 0.00000 -0.00871 -0.01009 2.21399 A23 2.10729 0.00123 0.00000 0.01104 0.01154 2.11884 A24 1.90303 0.00009 0.00000 -0.00719 -0.00640 1.89663 A25 1.91058 -0.00111 0.00000 -0.03850 -0.03901 1.87156 A26 1.54992 0.00002 0.00000 -0.01048 -0.01027 1.53965 A27 1.71312 0.00047 0.00000 0.00773 0.00822 1.72133 A28 2.21228 -0.00029 0.00000 0.01418 0.01337 2.22565 A29 1.87484 0.00019 0.00000 0.00759 0.00749 1.88234 A30 2.08038 0.00047 0.00000 -0.00016 -0.00022 2.08016 A31 1.93532 -0.00067 0.00000 -0.01212 -0.01037 1.92495 A32 1.85234 0.00085 0.00000 0.02009 0.02164 1.87398 A33 1.96757 -0.00021 0.00000 0.00264 -0.00268 1.96489 A34 1.86805 -0.00014 0.00000 -0.01073 -0.01147 1.85658 A35 1.93716 0.00058 0.00000 0.00559 0.00702 1.94418 A36 1.89832 -0.00040 0.00000 -0.00554 -0.00396 1.89436 A37 1.95563 0.00238 0.00000 0.00554 -0.00037 1.95526 A38 1.93810 -0.00082 0.00000 -0.00285 -0.00087 1.93723 A39 1.86974 -0.00099 0.00000 -0.01157 -0.00996 1.85979 A40 1.94276 -0.00138 0.00000 -0.00574 -0.00397 1.93879 A41 1.89898 -0.00010 0.00000 -0.00398 -0.00230 1.89668 A42 1.85382 0.00084 0.00000 0.01904 0.01815 1.87197 A43 1.84885 0.00180 0.00000 0.00677 0.00633 1.85519 A44 2.29970 -0.00444 0.00000 -0.02728 -0.02780 2.27191 A45 2.13387 0.00266 0.00000 0.02264 0.02208 2.15596 A46 1.84141 0.00155 0.00000 0.00994 0.00931 1.85072 A47 2.31510 -0.00335 0.00000 -0.03089 -0.03058 2.28452 A48 2.12666 0.00180 0.00000 0.02097 0.02128 2.14794 A49 1.94278 -0.00354 0.00000 -0.01576 -0.01543 1.92735 D1 -1.09614 0.00093 0.00000 -0.01675 -0.01676 -1.11290 D2 -2.92220 -0.00083 0.00000 -0.00906 -0.01009 -2.93229 D3 0.57641 -0.00079 0.00000 0.03422 0.03291 0.60932 D4 1.78746 0.00161 0.00000 -0.00338 -0.00303 1.78444 D5 -0.03860 -0.00015 0.00000 0.00431 0.00364 -0.03496 D6 -2.82317 -0.00011 0.00000 0.04759 0.04663 -2.77654 D7 0.03256 0.00009 0.00000 0.02547 0.02511 0.05767 D8 2.89948 0.00018 0.00000 0.02264 0.02291 2.92238 D9 -2.85893 0.00033 0.00000 0.02356 0.02268 -2.83626 D10 0.00798 0.00041 0.00000 0.02074 0.02048 0.02846 D11 3.07601 0.00133 0.00000 -0.00864 -0.00816 3.06785 D12 0.82217 0.00251 0.00000 -0.01726 -0.01757 0.80460 D13 -1.09943 0.00250 0.00000 0.00176 0.00231 -1.09712 D14 -1.09764 0.00064 0.00000 0.00687 0.00734 -1.09030 D15 2.93171 0.00182 0.00000 -0.00174 -0.00208 2.92963 D16 1.01010 0.00181 0.00000 0.01727 0.01780 1.02791 D17 0.97087 -0.00064 0.00000 -0.00556 -0.00423 0.96664 D18 -1.28297 0.00054 0.00000 -0.01418 -0.01364 -1.29661 D19 3.07861 0.00053 0.00000 0.00484 0.00624 3.08485 D20 -0.55027 -0.00130 0.00000 -0.15953 -0.15946 -0.70972 D21 -2.73488 -0.00067 0.00000 -0.15397 -0.15329 -2.88816 D22 1.53116 -0.00067 0.00000 -0.16856 -0.16875 1.36240 D23 1.18426 -0.00018 0.00000 -0.11332 -0.11338 1.07088 D24 -1.00035 0.00046 0.00000 -0.10776 -0.10721 -1.10756 D25 -3.01750 0.00046 0.00000 -0.12235 -0.12268 -3.14018 D26 2.94515 -0.00113 0.00000 -0.12266 -0.12331 2.82184 D27 0.76054 -0.00049 0.00000 -0.11710 -0.11714 0.64340 D28 -1.25662 -0.00050 0.00000 -0.13169 -0.13261 -1.38922 D29 1.17247 -0.00121 0.00000 -0.03389 -0.03372 1.13875 D30 -1.69277 -0.00117 0.00000 -0.02789 -0.02829 -1.72106 D31 2.98011 -0.00015 0.00000 -0.00855 -0.00805 2.97206 D32 0.11486 -0.00011 0.00000 -0.00256 -0.00262 0.11224 D33 -0.62427 0.00096 0.00000 0.03532 0.03650 -0.58776 D34 2.79367 0.00100 0.00000 0.04132 0.04194 2.83561 D35 -1.14714 0.00107 0.00000 -0.01553 -0.01540 -1.16254 D36 2.88700 0.00167 0.00000 -0.01650 -0.01653 2.87046 D37 0.80421 0.00116 0.00000 -0.01517 -0.01516 0.78905 D38 3.02653 -0.00009 0.00000 -0.03068 -0.03089 2.99565 D39 0.77749 0.00050 0.00000 -0.03165 -0.03202 0.74546 D40 -1.30530 -0.00001 0.00000 -0.03032 -0.03065 -1.33595 D41 0.97350 -0.00014 0.00000 -0.01239 -0.01323 0.96027 D42 -1.27555 0.00046 0.00000 -0.01335 -0.01436 -1.28991 D43 2.92485 -0.00005 0.00000 -0.01203 -0.01299 2.91186 D44 2.75987 -0.00113 0.00000 -0.15480 -0.15519 2.60468 D45 -1.50059 -0.00116 0.00000 -0.16230 -0.16197 -1.66256 D46 0.57575 -0.00122 0.00000 -0.15475 -0.15440 0.42135 D47 0.96232 0.00021 0.00000 -0.11423 -0.11422 0.84809 D48 2.98505 0.00018 0.00000 -0.12173 -0.12101 2.86404 D49 -1.22181 0.00012 0.00000 -0.11418 -0.11343 -1.33524 D50 -0.83067 0.00015 0.00000 -0.10717 -0.10767 -0.93834 D51 1.19206 0.00012 0.00000 -0.11467 -0.11445 1.07761 D52 -3.01480 0.00006 0.00000 -0.10712 -0.10688 -3.12167 D53 0.16740 0.00092 0.00000 0.03620 0.03641 0.20381 D54 1.97683 -0.00016 0.00000 -0.00325 -0.00384 1.97299 D55 -1.67532 0.00077 0.00000 0.04025 0.04030 -1.63502 D56 -1.61950 0.00012 0.00000 -0.02714 -0.02646 -1.64596 D57 0.18993 -0.00096 0.00000 -0.06658 -0.06671 0.12322 D58 2.82096 -0.00003 0.00000 -0.02309 -0.02257 2.79839 D59 1.85537 0.00038 0.00000 -0.01336 -0.01311 1.84226 D60 -2.61839 -0.00070 0.00000 -0.05280 -0.05336 -2.67175 D61 0.01264 0.00023 0.00000 -0.00931 -0.00922 0.00342 D62 1.75086 0.00241 0.00000 0.03342 0.03389 1.78475 D63 -1.38464 0.00146 0.00000 0.03130 0.03153 -1.35311 D64 -2.93643 0.00083 0.00000 0.02749 0.02783 -2.90860 D65 0.21125 -0.00013 0.00000 0.02537 0.02547 0.23672 D66 -0.10188 0.00000 0.00000 0.01067 0.01074 -0.09114 D67 3.04580 -0.00096 0.00000 0.00855 0.00838 3.05419 D68 -1.89769 0.00057 0.00000 0.04020 0.04048 -1.85721 D69 1.20168 0.00153 0.00000 0.10045 0.10029 1.30197 D70 0.08226 -0.00039 0.00000 0.00365 0.00350 0.08576 D71 -3.10156 0.00057 0.00000 0.06390 0.06332 -3.03824 D72 2.75876 0.00020 0.00000 0.04798 0.04776 2.80651 D73 -0.42506 0.00116 0.00000 0.10823 0.10757 -0.31749 D74 -0.00316 -0.00029 0.00000 0.19347 0.19333 0.19017 D75 2.17888 -0.00061 0.00000 0.18951 0.18887 2.36775 D76 -2.06731 -0.00044 0.00000 0.20700 0.20730 -1.86001 D77 -2.18628 0.00030 0.00000 0.20316 0.20366 -1.98263 D78 -0.00424 -0.00002 0.00000 0.19920 0.19919 0.19495 D79 2.03275 0.00015 0.00000 0.21668 0.21762 2.25038 D80 2.04620 0.00038 0.00000 0.21636 0.21599 2.26219 D81 -2.05494 0.00005 0.00000 0.21240 0.21152 -1.84342 D82 -0.01795 0.00022 0.00000 0.22989 0.22995 0.21201 D83 -0.15173 0.00079 0.00000 0.00487 0.00500 -0.14673 D84 3.02710 0.00016 0.00000 -0.04683 -0.04836 2.97874 D85 0.15882 -0.00069 0.00000 -0.01031 -0.01044 0.14839 D86 -2.98804 0.00011 0.00000 -0.00870 -0.00853 -2.99657 Item Value Threshold Converged? Maximum Force 0.019037 0.000450 NO RMS Force 0.002012 0.000300 NO Maximum Displacement 0.330584 0.001800 NO RMS Displacement 0.069225 0.001200 NO Predicted change in Energy=-3.441256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.810597 2.051990 -0.285043 2 6 0 -4.515905 1.771335 0.052045 3 6 0 -5.395703 4.333045 0.324243 4 6 0 -6.284294 3.357574 -0.115595 5 1 0 -6.361740 1.345405 -0.873165 6 1 0 -7.219335 3.631589 -0.561028 7 6 0 -3.464098 3.097925 -1.459090 8 1 0 -2.506765 2.859962 -1.055383 9 6 0 -4.087387 4.315857 -1.430096 10 1 0 -3.683219 5.244440 -1.096363 11 1 0 -5.690140 5.363594 0.312320 12 1 0 -4.080367 0.837609 -0.247306 13 6 0 -4.278273 3.984553 1.292853 14 1 0 -3.421765 4.622916 1.122816 15 1 0 -4.634412 4.210259 2.293366 16 6 0 -3.884951 2.479065 1.235242 17 1 0 -2.810202 2.357568 1.231390 18 1 0 -4.261151 1.987520 2.126012 19 6 0 -5.128998 4.318276 -2.484150 20 6 0 -4.073088 2.280938 -2.526478 21 8 0 -5.144028 3.030226 -3.023033 22 8 0 -3.785303 1.199253 -2.943971 23 8 0 -5.836035 5.200387 -2.865414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366976 0.000000 3 C 2.397203 2.722222 0.000000 4 C 1.399161 2.381482 1.390898 0.000000 5 H 1.071871 2.108207 3.360507 2.151449 0.000000 6 H 2.134442 3.338403 2.145082 1.071352 2.461613 7 C 2.824611 2.269289 2.904634 3.134630 3.436709 8 H 3.487342 2.539321 3.524103 3.924353 4.145832 9 C 3.066871 2.975729 2.188536 2.733610 3.782386 10 H 3.921188 3.751621 2.404446 3.359727 4.735691 11 H 3.367206 3.788257 1.071852 2.135474 4.242908 12 H 2.114200 1.072917 3.778207 3.350353 2.419549 13 C 2.927896 2.548412 1.519309 2.530009 3.999696 14 H 3.781302 3.236541 2.148993 3.365832 4.834198 15 H 3.562265 3.314500 2.114730 3.041755 4.606297 16 C 2.490336 1.516225 2.559205 2.890222 3.444567 17 H 3.375695 2.154981 3.377904 3.857939 4.250535 18 H 2.866728 2.100708 3.167817 3.315864 3.717505 19 C 3.230589 3.646242 2.821068 2.804945 3.599013 20 C 2.845240 2.665439 3.753274 3.443972 2.974323 21 O 2.982927 3.381634 3.600685 3.140153 2.990548 22 O 3.449475 3.136427 4.805753 4.347760 3.308720 23 O 4.070794 4.691770 3.334679 3.340420 4.371077 6 7 8 9 10 6 H 0.000000 7 C 3.897835 0.000000 8 H 4.800845 1.065877 0.000000 9 C 3.321535 1.368463 2.181378 0.000000 10 H 3.923262 2.187947 2.659221 1.066300 0.000000 11 H 2.470023 3.636814 4.274654 2.588935 2.454856 12 H 4.214008 2.637658 2.686843 3.673861 4.505417 13 C 3.494467 3.003695 3.149152 2.749664 2.765820 14 H 4.270783 2.998938 2.947843 2.656068 2.319354 15 H 3.894130 4.085077 4.190979 3.764911 3.669408 16 C 3.958915 2.796342 2.700267 3.243272 3.622757 17 H 4.927103 2.866076 2.360891 3.542543 3.809806 18 H 4.321342 3.836829 3.736349 4.254087 4.617925 19 C 2.922233 2.304755 3.323276 1.481887 2.207716 20 C 3.947926 1.475688 2.225480 2.311527 3.313544 21 O 3.275669 2.296228 3.294813 2.303646 3.278531 22 O 4.836037 2.431666 2.821238 3.477973 4.448328 23 O 3.112047 3.467590 4.453969 2.429053 2.786773 11 12 13 14 15 11 H 0.000000 12 H 4.836227 0.000000 13 C 2.203762 3.509204 0.000000 14 H 2.520126 4.079159 1.081678 0.000000 15 H 2.523744 4.258727 1.085727 1.735219 0.000000 16 C 3.525762 2.220476 1.557085 2.196196 2.162950 17 H 4.263206 2.471869 2.192280 2.348957 2.808558 18 H 4.090155 2.643411 2.163928 2.942156 2.260067 19 C 3.037732 4.268272 3.885982 4.002206 4.804263 20 C 4.491815 2.697754 4.187087 4.384796 5.221903 21 O 4.106997 3.693725 4.504125 4.763498 5.469578 22 O 5.619037 2.736759 5.094271 5.328451 6.100561 23 O 3.185265 5.382443 4.603918 4.697675 5.388623 16 17 18 19 20 16 C 0.000000 17 H 1.081601 0.000000 18 H 1.084719 1.744287 0.000000 19 C 4.331769 4.798586 5.238242 0.000000 20 C 3.771629 3.965139 4.665526 2.295100 0.000000 21 O 4.474590 4.898911 5.327229 1.396315 1.398181 22 O 4.371918 4.441414 5.152915 3.427136 1.194639 23 O 5.294119 5.832760 6.141425 1.193056 3.427250 21 22 23 21 O 0.000000 22 O 2.281413 0.000000 23 O 2.283269 4.496748 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752851 -0.492464 1.504194 2 6 0 1.182344 -1.291146 0.481323 3 6 0 1.292328 1.408177 0.146582 4 6 0 0.837941 0.896376 1.357445 5 1 0 0.160802 -0.921369 2.288047 6 1 0 0.323401 1.523964 2.056857 7 6 0 -0.312881 -0.663315 -1.106065 8 1 0 0.159970 -1.271116 -1.843006 9 6 0 -0.373670 0.703641 -1.085397 10 1 0 -0.053741 1.379502 -1.845563 11 1 0 1.219252 2.460042 -0.046051 12 1 0 0.949942 -2.338528 0.492739 13 6 0 2.343150 0.667682 -0.663197 14 1 0 2.201307 0.851969 -1.719580 15 1 0 3.308988 1.091448 -0.405549 16 6 0 2.372763 -0.857638 -0.351690 17 1 0 2.441820 -1.439204 -1.261016 18 1 0 3.257549 -1.074721 0.237075 19 6 0 -1.490600 1.095229 -0.193705 20 6 0 -1.381920 -1.196831 -0.239941 21 8 0 -1.975661 -0.087056 0.368979 22 8 0 -1.735342 -2.319481 -0.035214 23 8 0 -1.951887 2.171505 0.034829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2296133 0.9085719 0.6809569 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.3902070216 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 -0.011274 0.002247 -0.021416 Ang= -2.79 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608203099 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091780 0.001421901 -0.000292671 2 6 0.004583615 0.000783923 0.003804291 3 6 -0.009084466 -0.012635724 -0.004850556 4 6 0.011201303 0.004865930 0.003657038 5 1 -0.002494551 0.001976669 -0.000115397 6 1 -0.000428866 0.002364262 0.001292920 7 6 -0.001549398 -0.003295119 0.001374972 8 1 -0.000831286 -0.000540066 -0.001510114 9 6 0.000283956 0.001837093 0.000470995 10 1 0.001002006 -0.001068130 0.000851272 11 1 -0.002188827 0.001063082 -0.001632642 12 1 -0.000474019 -0.000556235 0.000181548 13 6 -0.000810018 0.000174898 0.002772304 14 1 0.000537764 0.000034855 -0.000290933 15 1 -0.000428541 -0.000094949 -0.000598224 16 6 -0.000752511 0.001023803 -0.000605295 17 1 -0.000359767 0.000195446 0.000047878 18 1 0.000575858 -0.000301141 0.000475792 19 6 0.001770985 0.003200476 -0.002491573 20 6 0.004924802 -0.001160462 -0.001461861 21 8 -0.001201606 0.002859825 -0.000161529 22 8 -0.003579436 0.003651698 -0.000570689 23 8 -0.000788777 -0.005802037 -0.000347525 ------------------------------------------------------------------- Cartesian Forces: Max 0.012635724 RMS 0.003064764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014893629 RMS 0.001751735 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 19 22 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 --- -0.12697 0.00061 0.00253 0.00929 0.01584 Eigenvalues --- 0.01672 0.01731 0.02016 0.02152 0.02626 Eigenvalues --- 0.03138 0.03326 0.03533 0.03565 0.03860 Eigenvalues --- 0.04020 0.04476 0.04797 0.05077 0.05232 Eigenvalues --- 0.05673 0.06112 0.06976 0.07365 0.09115 Eigenvalues --- 0.09310 0.09627 0.09819 0.10499 0.10937 Eigenvalues --- 0.11521 0.11772 0.13445 0.13709 0.14320 Eigenvalues --- 0.15736 0.17316 0.21222 0.22438 0.26854 Eigenvalues --- 0.28021 0.28756 0.29026 0.29427 0.29622 Eigenvalues --- 0.29824 0.29971 0.30094 0.30212 0.30377 Eigenvalues --- 0.30420 0.30766 0.31537 0.32127 0.34510 Eigenvalues --- 0.36599 0.39281 0.43402 0.46791 0.51148 Eigenvalues --- 0.61843 0.73655 0.89925 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.59381 0.57277 0.21308 -0.16926 -0.15662 R23 R13 A27 D72 D33 1 0.11943 -0.10781 -0.10259 0.09934 0.09405 RFO step: Lambda0=8.597603378D-06 Lambda=-3.17178263D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05836907 RMS(Int)= 0.00133221 Iteration 2 RMS(Cart)= 0.00195587 RMS(Int)= 0.00052066 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00052066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58321 0.00207 0.00000 0.01408 0.01413 2.59734 R2 2.64403 -0.00249 0.00000 -0.01103 -0.01069 2.63334 R3 2.02554 0.00004 0.00000 -0.00020 -0.00020 2.02534 R4 4.28833 0.00113 0.00000 -0.06371 -0.06374 4.22459 R5 2.02752 0.00024 0.00000 0.00096 0.00096 2.02848 R6 2.86525 -0.00069 0.00000 0.00323 0.00350 2.86875 R7 2.62842 -0.01489 0.00000 -0.04347 -0.04319 2.58523 R8 4.13573 0.00106 0.00000 0.03989 0.03959 4.17532 R9 2.02551 0.00164 0.00000 0.00573 0.00573 2.03124 R10 2.87108 0.00102 0.00000 0.00173 0.00161 2.87268 R11 2.02456 0.00044 0.00000 0.00126 0.00126 2.02582 R12 2.01421 -0.00120 0.00000 -0.00291 -0.00291 2.01130 R13 2.58602 0.00170 0.00000 0.00854 0.00834 2.59436 R14 2.78865 0.00085 0.00000 0.00738 0.00762 2.79627 R15 2.01501 -0.00028 0.00000 -0.00288 -0.00288 2.01214 R16 2.80036 0.00192 0.00000 0.00025 0.00018 2.80054 R17 2.04407 0.00049 0.00000 0.00053 0.00053 2.04461 R18 2.05173 -0.00043 0.00000 -0.00212 -0.00212 2.04961 R19 2.94246 -0.00089 0.00000 -0.00325 -0.00308 2.93938 R20 2.04393 -0.00038 0.00000 -0.00056 -0.00056 2.04337 R21 2.04982 0.00033 0.00000 0.00064 0.00064 2.05046 R22 2.63865 -0.00433 0.00000 -0.00728 -0.00760 2.63105 R23 2.25455 -0.00371 0.00000 -0.00224 -0.00224 2.25231 R24 2.64218 -0.00073 0.00000 -0.00883 -0.00898 2.63320 R25 2.25754 -0.00397 0.00000 -0.00516 -0.00516 2.25238 A1 2.07415 -0.00068 0.00000 -0.00347 -0.00373 2.07042 A2 2.07940 0.00345 0.00000 0.02504 0.02517 2.10457 A3 2.10306 -0.00276 0.00000 -0.02154 -0.02146 2.08160 A4 1.72618 -0.00120 0.00000 -0.01089 -0.01130 1.71488 A5 2.08788 0.00086 0.00000 -0.00244 -0.00239 2.08548 A6 2.08372 -0.00160 0.00000 -0.00940 -0.00941 2.07431 A7 1.70601 -0.00045 0.00000 0.00233 0.00286 1.70887 A8 1.62472 0.00186 0.00000 0.03404 0.03374 1.65846 A9 2.04319 0.00066 0.00000 0.00222 0.00189 2.04508 A10 1.69403 0.00093 0.00000 0.00870 0.00831 1.70234 A11 2.08896 -0.00106 0.00000 -0.00878 -0.00883 2.08014 A12 2.10669 0.00065 0.00000 0.00335 0.00339 2.11008 A13 1.73438 -0.00063 0.00000 -0.00685 -0.00600 1.72837 A14 1.64042 0.00037 0.00000 -0.01053 -0.01116 1.62927 A15 2.01492 0.00015 0.00000 0.00888 0.00894 2.02386 A16 2.06738 0.00266 0.00000 0.01043 0.01029 2.07767 A17 2.07578 0.00106 0.00000 0.01333 0.01325 2.08903 A18 2.10561 -0.00357 0.00000 -0.01824 -0.01831 2.08730 A19 1.60437 -0.00095 0.00000 -0.03268 -0.03179 1.57258 A20 1.87032 -0.00123 0.00000 0.00933 0.00684 1.87716 A21 1.53753 0.00340 0.00000 0.06984 0.07100 1.60853 A22 2.21399 0.00132 0.00000 -0.00161 -0.00163 2.21236 A23 2.11884 -0.00010 0.00000 -0.00458 -0.00462 2.11422 A24 1.89663 -0.00155 0.00000 -0.00672 -0.00732 1.88930 A25 1.87156 -0.00012 0.00000 0.00587 0.00345 1.87501 A26 1.53965 -0.00014 0.00000 -0.00003 0.00134 1.54100 A27 1.72133 0.00063 0.00000 -0.03516 -0.03450 1.68684 A28 2.22565 0.00021 0.00000 -0.00111 -0.00128 2.22437 A29 1.88234 -0.00060 0.00000 0.00198 0.00246 1.88480 A30 2.08016 0.00028 0.00000 0.01160 0.01106 2.09123 A31 1.92495 0.00020 0.00000 0.00010 0.00017 1.92512 A32 1.87398 -0.00044 0.00000 0.00131 0.00138 1.87536 A33 1.96489 0.00003 0.00000 -0.00536 -0.00565 1.95924 A34 1.85658 0.00021 0.00000 0.00590 0.00586 1.86244 A35 1.94418 -0.00017 0.00000 -0.00554 -0.00581 1.93837 A36 1.89436 0.00017 0.00000 0.00464 0.00508 1.89944 A37 1.95526 -0.00133 0.00000 0.00492 0.00479 1.96005 A38 1.93723 0.00036 0.00000 0.00051 0.00055 1.93778 A39 1.85979 0.00064 0.00000 -0.00315 -0.00311 1.85668 A40 1.93879 0.00089 0.00000 -0.00003 -0.00029 1.93850 A41 1.89668 -0.00016 0.00000 -0.00151 -0.00117 1.89551 A42 1.87197 -0.00039 0.00000 -0.00120 -0.00123 1.87074 A43 1.85519 0.00069 0.00000 -0.00356 -0.00372 1.85146 A44 2.27191 0.00436 0.00000 0.02263 0.02270 2.29461 A45 2.15596 -0.00503 0.00000 -0.01909 -0.01900 2.13696 A46 1.85072 0.00075 0.00000 -0.00144 -0.00114 1.84958 A47 2.28452 0.00331 0.00000 0.01479 0.01464 2.29915 A48 2.14794 -0.00406 0.00000 -0.01333 -0.01349 2.13446 A49 1.92735 0.00068 0.00000 0.00776 0.00774 1.93509 D1 -1.11290 -0.00063 0.00000 -0.02063 -0.01991 -1.13281 D2 -2.93229 0.00039 0.00000 -0.01583 -0.01556 -2.94786 D3 0.60932 0.00044 0.00000 0.01055 0.01060 0.61992 D4 1.78444 -0.00098 0.00000 -0.02355 -0.02311 1.76132 D5 -0.03496 0.00004 0.00000 -0.01875 -0.01876 -0.05372 D6 -2.77654 0.00010 0.00000 0.00763 0.00740 -2.76913 D7 0.05767 -0.00002 0.00000 -0.02189 -0.02204 0.03563 D8 2.92238 0.00001 0.00000 -0.00318 -0.00331 2.91907 D9 -2.83626 -0.00056 0.00000 -0.02567 -0.02556 -2.86182 D10 0.02846 -0.00053 0.00000 -0.00695 -0.00684 0.02162 D11 3.06785 -0.00036 0.00000 0.08002 0.08003 -3.13531 D12 0.80460 -0.00103 0.00000 0.09300 0.09319 0.89779 D13 -1.09712 -0.00038 0.00000 0.07738 0.07654 -1.02058 D14 -1.09030 0.00011 0.00000 0.07530 0.07541 -1.01489 D15 2.92963 -0.00055 0.00000 0.08828 0.08857 3.01820 D16 1.02791 0.00009 0.00000 0.07266 0.07192 1.09983 D17 0.96664 0.00106 0.00000 0.08408 0.08432 1.05096 D18 -1.29661 0.00040 0.00000 0.09705 0.09748 -1.19914 D19 3.08485 0.00105 0.00000 0.08143 0.08083 -3.11750 D20 -0.70972 0.00110 0.00000 0.02108 0.02097 -0.68875 D21 -2.88816 0.00065 0.00000 0.01705 0.01732 -2.87084 D22 1.36240 0.00056 0.00000 0.02003 0.02028 1.38268 D23 1.07088 0.00052 0.00000 0.02678 0.02578 1.09667 D24 -1.10756 0.00007 0.00000 0.02275 0.02213 -1.08542 D25 -3.14018 -0.00002 0.00000 0.02574 0.02510 -3.11508 D26 2.82184 0.00109 0.00000 0.04776 0.04742 2.86926 D27 0.64340 0.00064 0.00000 0.04373 0.04377 0.68717 D28 -1.38922 0.00055 0.00000 0.04671 0.04673 -1.34249 D29 1.13875 0.00050 0.00000 -0.00876 -0.00978 1.12897 D30 -1.72106 -0.00031 0.00000 -0.03309 -0.03366 -1.75472 D31 2.97206 0.00004 0.00000 -0.01393 -0.01423 2.95783 D32 0.11224 -0.00077 0.00000 -0.03826 -0.03811 0.07413 D33 -0.58776 -0.00066 0.00000 -0.00243 -0.00249 -0.59025 D34 2.83561 -0.00147 0.00000 -0.02676 -0.02637 2.80924 D35 -1.16254 0.00030 0.00000 0.09606 0.09594 -1.06659 D36 2.87046 0.00015 0.00000 0.09602 0.09607 2.96653 D37 0.78905 -0.00014 0.00000 0.08601 0.08613 0.87517 D38 2.99565 0.00131 0.00000 0.10456 0.10442 3.10006 D39 0.74546 0.00117 0.00000 0.10452 0.10454 0.85000 D40 -1.33595 0.00088 0.00000 0.09451 0.09460 -1.24135 D41 0.96027 0.00118 0.00000 0.09886 0.09857 1.05884 D42 -1.28991 0.00104 0.00000 0.09882 0.09869 -1.19122 D43 2.91186 0.00075 0.00000 0.08881 0.08875 3.00061 D44 2.60468 0.00070 0.00000 0.01828 0.01800 2.62268 D45 -1.66256 0.00081 0.00000 0.02607 0.02583 -1.63673 D46 0.42135 0.00074 0.00000 0.02947 0.02964 0.45099 D47 0.84809 -0.00075 0.00000 0.01393 0.01450 0.86260 D48 2.86404 -0.00064 0.00000 0.02172 0.02234 2.88638 D49 -1.33524 -0.00070 0.00000 0.02512 0.02615 -1.30909 D50 -0.93834 -0.00025 0.00000 0.02534 0.02538 -0.91296 D51 1.07761 -0.00015 0.00000 0.03313 0.03322 1.11082 D52 -3.12167 -0.00021 0.00000 0.03653 0.03702 -3.08465 D53 0.20381 -0.00178 0.00000 -0.10860 -0.10910 0.09471 D54 1.97299 -0.00197 0.00000 -0.10421 -0.10498 1.86801 D55 -1.63502 -0.00219 0.00000 -0.07221 -0.07267 -1.70770 D56 -1.64596 -0.00013 0.00000 -0.07141 -0.07108 -1.71703 D57 0.12322 -0.00032 0.00000 -0.06702 -0.06696 0.05627 D58 2.79839 -0.00054 0.00000 -0.03502 -0.03465 2.76374 D59 1.84226 0.00102 0.00000 -0.03019 -0.03027 1.81199 D60 -2.67175 0.00083 0.00000 -0.02580 -0.02615 -2.69790 D61 0.00342 0.00061 0.00000 0.00620 0.00616 0.00958 D62 1.78475 -0.00080 0.00000 0.02170 0.02013 1.80488 D63 -1.35311 -0.00024 0.00000 0.01741 0.01606 -1.33705 D64 -2.90860 0.00016 0.00000 0.02610 0.02599 -2.88262 D65 0.23672 0.00072 0.00000 0.02181 0.02192 0.25864 D66 -0.09114 -0.00055 0.00000 -0.01170 -0.01133 -0.10247 D67 3.05419 0.00000 0.00000 -0.01599 -0.01540 3.03879 D68 -1.85721 -0.00028 0.00000 0.00873 0.01044 -1.84676 D69 1.30197 -0.00081 0.00000 0.01046 0.01188 1.31385 D70 0.08576 -0.00033 0.00000 0.00145 0.00111 0.08687 D71 -3.03824 -0.00086 0.00000 0.00318 0.00254 -3.03570 D72 2.80651 -0.00053 0.00000 0.02661 0.02687 2.83339 D73 -0.31749 -0.00106 0.00000 0.02834 0.02831 -0.28918 D74 0.19017 0.00013 0.00000 -0.03150 -0.03149 0.15868 D75 2.36775 0.00028 0.00000 -0.02717 -0.02738 2.34037 D76 -1.86001 0.00023 0.00000 -0.02958 -0.02975 -1.88977 D77 -1.98263 -0.00003 0.00000 -0.02326 -0.02303 -2.00566 D78 0.19495 0.00012 0.00000 -0.01893 -0.01892 0.17604 D79 2.25038 0.00007 0.00000 -0.02134 -0.02130 2.22908 D80 2.26219 -0.00029 0.00000 -0.03009 -0.02990 2.23229 D81 -1.84342 -0.00014 0.00000 -0.02576 -0.02579 -1.86921 D82 0.21201 -0.00019 0.00000 -0.02817 -0.02817 0.18384 D83 -0.14673 -0.00010 0.00000 -0.01004 -0.00952 -0.15625 D84 2.97874 0.00050 0.00000 -0.01111 -0.01028 2.96846 D85 0.14839 0.00052 0.00000 0.01386 0.01340 0.16178 D86 -2.99657 0.00004 0.00000 0.01780 0.01706 -2.97951 Item Value Threshold Converged? Maximum Force 0.014894 0.000450 NO RMS Force 0.001752 0.000300 NO Maximum Displacement 0.236901 0.001800 NO RMS Displacement 0.058158 0.001200 NO Predicted change in Energy=-1.964140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.778234 2.024799 -0.264699 2 6 0 -4.470971 1.774353 0.078025 3 6 0 -5.424099 4.307794 0.306964 4 6 0 -6.268365 3.321743 -0.124850 5 1 0 -6.338357 1.311764 -0.836119 6 1 0 -7.206348 3.585993 -0.571598 7 6 0 -3.483071 3.035519 -1.481217 8 1 0 -2.527495 2.748280 -1.110840 9 6 0 -4.045996 4.286178 -1.419939 10 1 0 -3.604614 5.176827 -1.038266 11 1 0 -5.744568 5.332437 0.254213 12 1 0 -4.025667 0.834609 -0.188114 13 6 0 -4.318881 4.006887 1.306380 14 1 0 -3.481056 4.673773 1.151631 15 1 0 -4.708383 4.219900 2.295969 16 6 0 -3.866469 2.519590 1.254354 17 1 0 -2.788011 2.441262 1.250454 18 1 0 -4.221085 2.018390 2.148999 19 6 0 -5.086990 4.371607 -2.471274 20 6 0 -4.134597 2.287406 -2.579133 21 8 0 -5.166526 3.102923 -3.039249 22 8 0 -3.910666 1.216208 -3.051402 23 8 0 -5.757307 5.283045 -2.846117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374452 0.000000 3 C 2.379973 2.716467 0.000000 4 C 1.393502 2.380378 1.368044 0.000000 5 H 1.071764 2.129972 3.334471 2.133264 0.000000 6 H 2.137996 3.344599 2.114067 1.072019 2.448571 7 C 2.787336 2.235559 2.929824 3.111193 3.397079 8 H 3.436085 2.477707 3.582257 3.910900 4.081877 9 C 3.073932 2.955294 2.209487 2.747056 3.800382 10 H 3.906189 3.684225 2.423921 3.372127 4.738452 11 H 3.348264 3.783260 1.074884 2.112095 4.207995 12 H 2.119884 1.073426 3.776735 3.349556 2.448698 13 C 2.920046 2.552684 1.520159 2.513628 3.991525 14 H 3.781544 3.246413 2.150075 3.350594 4.839259 15 H 3.538371 3.310037 2.115683 3.016719 4.574281 16 C 2.491422 1.518075 2.553709 2.883531 3.455308 17 H 3.377952 2.156783 3.364978 3.844421 4.270189 18 H 2.872402 2.100222 3.175170 3.325729 3.727344 19 C 3.294586 3.691088 2.799344 2.829058 3.688128 20 C 2.850808 2.727061 3.751579 3.412671 2.974312 21 O 3.038859 3.459232 3.565838 3.123404 3.071680 22 O 3.450702 3.227813 4.809055 4.307752 3.287902 23 O 4.156961 4.745122 3.317237 3.393108 4.488740 6 7 8 9 10 6 H 0.000000 7 C 3.872109 0.000000 8 H 4.783745 1.064335 0.000000 9 C 3.346307 1.372876 2.183235 0.000000 10 H 3.964975 2.190019 2.657686 1.064776 0.000000 11 H 2.422567 3.660864 4.346354 2.604341 2.504819 12 H 4.223021 2.609699 2.599630 3.664851 4.444649 13 C 3.470075 3.068034 3.261304 2.754139 2.715935 14 H 4.246244 3.100931 3.120189 2.661270 2.250329 15 H 3.855464 4.143825 4.304449 3.775065 3.640211 16 C 3.952987 2.810076 2.727507 3.210125 3.519316 17 H 4.914467 2.880673 2.395378 3.480982 3.659016 18 H 4.332531 3.841574 3.745336 4.232120 4.529285 19 C 2.952565 2.310390 3.322196 1.481983 2.213444 20 C 3.892581 1.479723 2.225099 2.312287 3.317214 21 O 3.237829 2.294782 3.287706 2.297356 3.277893 22 O 4.756767 2.440944 2.833052 3.479181 4.453413 23 O 3.186399 3.476561 4.457343 2.440557 2.813129 11 12 13 14 15 11 H 0.000000 12 H 4.835362 0.000000 13 C 2.212853 3.518925 0.000000 14 H 2.522436 4.102523 1.081959 0.000000 15 H 2.545620 4.254052 1.084607 1.738344 0.000000 16 C 3.526988 2.223785 1.555453 2.190798 2.164448 17 H 4.253542 2.486484 2.190405 2.339697 2.818596 18 H 4.110246 2.627094 2.161873 2.931458 2.259581 19 C 2.963762 4.341610 3.872168 3.974390 4.784659 20 C 4.460053 2.799903 4.252974 4.476658 5.275451 21 O 4.018925 3.817823 4.518865 4.782453 5.470108 22 O 5.588705 2.890893 5.190837 5.459378 6.184892 23 O 3.100750 5.463711 4.576120 4.640530 5.354583 16 17 18 19 20 16 C 0.000000 17 H 1.081306 0.000000 18 H 1.085055 1.743533 0.000000 19 C 4.335890 4.781506 5.256838 0.000000 20 C 3.849861 4.062352 4.736569 2.294031 0.000000 21 O 4.523875 4.949411 5.384049 1.392293 1.393431 22 O 4.498921 4.611624 5.271056 3.417137 1.191909 23 O 5.293941 5.802960 6.161910 1.191869 3.417356 21 22 23 21 O 0.000000 22 O 2.266500 0.000000 23 O 2.266993 4.471173 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787693 -0.598611 1.465786 2 6 0 1.217980 -1.334593 0.387684 3 6 0 1.285776 1.376748 0.235280 4 6 0 0.844857 0.791689 1.390633 5 1 0 0.213386 -1.058027 2.245393 6 1 0 0.332355 1.384544 2.122131 7 6 0 -0.329567 -0.679286 -1.086559 8 1 0 0.108757 -1.304940 -1.827666 9 6 0 -0.353232 0.693367 -1.079434 10 1 0 0.017464 1.351177 -1.830179 11 1 0 1.172124 2.438093 0.108762 12 1 0 1.017583 -2.388595 0.353574 13 6 0 2.360999 0.716891 -0.612876 14 1 0 2.229551 0.977150 -1.654807 15 1 0 3.315975 1.129758 -0.306388 16 6 0 2.396947 -0.826448 -0.422487 17 1 0 2.460797 -1.334219 -1.375018 18 1 0 3.288495 -1.085282 0.139199 19 6 0 -1.467592 1.127425 -0.204179 20 6 0 -1.433023 -1.166208 -0.229313 21 8 0 -1.987002 -0.033143 0.363073 22 8 0 -1.846887 -2.263364 -0.015743 23 8 0 -1.918800 2.207068 0.022394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2408404 0.8949077 0.6731922 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3644663865 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.012569 -0.001317 0.006601 Ang= -1.63 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609749226 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002205786 -0.001612059 0.000018236 2 6 -0.002927134 0.001065284 -0.000556856 3 6 0.004252750 0.004545078 0.001734892 4 6 -0.003248205 -0.002555290 -0.000837923 5 1 0.000485551 -0.000640315 -0.000042653 6 1 -0.000427722 -0.000514158 -0.000076202 7 6 -0.002484309 -0.000253770 0.002665523 8 1 0.000979477 -0.000197017 -0.000980521 9 6 -0.001485762 0.000221551 0.000122086 10 1 0.001306607 -0.000311764 0.000069945 11 1 -0.000091179 -0.000509821 -0.000438093 12 1 -0.000299864 -0.000404106 0.000342206 13 6 -0.000047728 0.001272234 -0.000269574 14 1 -0.000170433 0.000226883 0.000687464 15 1 -0.000450648 -0.000067282 -0.000045669 16 6 -0.000255985 -0.000851616 -0.000675273 17 1 0.000135643 0.000037797 -0.000254044 18 1 0.000855471 -0.000405190 0.000088670 19 6 0.002894251 0.000978742 -0.003116961 20 6 0.001414068 0.001110067 -0.001238949 21 8 -0.001790201 0.000095087 -0.000545584 22 8 0.000171000 -0.000766539 0.001330558 23 8 -0.001021435 -0.000463798 0.002018721 ------------------------------------------------------------------- Cartesian Forces: Max 0.004545078 RMS 0.001414557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005219868 RMS 0.000636495 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 22 23 31 32 35 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 --- -0.12680 -0.00100 0.00456 0.01094 0.01591 Eigenvalues --- 0.01668 0.01747 0.02014 0.02155 0.02650 Eigenvalues --- 0.03089 0.03336 0.03538 0.03552 0.03870 Eigenvalues --- 0.04020 0.04501 0.04843 0.05114 0.05264 Eigenvalues --- 0.05668 0.06103 0.07032 0.07422 0.09083 Eigenvalues --- 0.09307 0.09623 0.09821 0.10525 0.10929 Eigenvalues --- 0.11565 0.11822 0.13460 0.13713 0.14370 Eigenvalues --- 0.15831 0.17372 0.21238 0.22485 0.26858 Eigenvalues --- 0.28098 0.28756 0.29017 0.29439 0.29627 Eigenvalues --- 0.29842 0.29989 0.30107 0.30232 0.30377 Eigenvalues --- 0.30433 0.30742 0.31512 0.32447 0.34706 Eigenvalues --- 0.36656 0.39564 0.43514 0.46608 0.51175 Eigenvalues --- 0.61892 0.73710 0.90001 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.59217 0.57801 0.21247 -0.16425 -0.16193 R23 R13 A27 D72 D33 1 0.11870 -0.10729 -0.10001 0.09756 0.09362 RFO step: Lambda0=1.750838131D-07 Lambda=-2.22843214D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09634372 RMS(Int)= 0.00503822 Iteration 2 RMS(Cart)= 0.00610546 RMS(Int)= 0.00118617 Iteration 3 RMS(Cart)= 0.00003220 RMS(Int)= 0.00118575 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59734 -0.00245 0.00000 -0.02725 -0.02736 2.56998 R2 2.63334 0.00100 0.00000 0.00653 0.00653 2.63987 R3 2.02534 0.00019 0.00000 0.00360 0.00360 2.02894 R4 4.22459 0.00004 0.00000 -0.03728 -0.03747 4.18712 R5 2.02848 0.00014 0.00000 0.00288 0.00288 2.03136 R6 2.86875 -0.00003 0.00000 0.00246 0.00261 2.87136 R7 2.58523 0.00522 0.00000 0.02382 0.02394 2.60917 R8 4.17532 0.00005 0.00000 0.03127 0.03109 4.20641 R9 2.03124 -0.00044 0.00000 -0.00555 -0.00555 2.02569 R10 2.87268 -0.00052 0.00000 -0.00552 -0.00520 2.86748 R11 2.02582 0.00028 0.00000 0.00111 0.00111 2.02693 R12 2.01130 0.00059 0.00000 0.00609 0.00609 2.01739 R13 2.59436 -0.00042 0.00000 -0.00558 -0.00656 2.58779 R14 2.79627 -0.00042 0.00000 0.00002 -0.00013 2.79614 R15 2.01214 0.00031 0.00000 0.00445 0.00445 2.01658 R16 2.80054 0.00002 0.00000 -0.01171 -0.01178 2.78876 R17 2.04461 -0.00009 0.00000 -0.00170 -0.00170 2.04290 R18 2.04961 0.00011 0.00000 0.00181 0.00181 2.05142 R19 2.93938 0.00126 0.00000 0.01272 0.01334 2.95272 R20 2.04337 0.00013 0.00000 0.00130 0.00130 2.04467 R21 2.05046 -0.00002 0.00000 -0.00054 -0.00054 2.04992 R22 2.63105 0.00054 0.00000 0.00508 0.00539 2.63645 R23 2.25231 -0.00042 0.00000 0.00181 0.00181 2.25412 R24 2.63320 0.00129 0.00000 0.00175 0.00203 2.63523 R25 2.25238 0.00019 0.00000 0.00321 0.00321 2.25559 A1 2.07042 0.00023 0.00000 0.00913 0.00781 2.07823 A2 2.10457 -0.00084 0.00000 -0.02593 -0.02540 2.07917 A3 2.08160 0.00063 0.00000 0.01925 0.01989 2.10150 A4 1.71488 0.00059 0.00000 -0.00952 -0.00868 1.70620 A5 2.08548 -0.00072 0.00000 -0.01033 -0.01043 2.07505 A6 2.07431 0.00088 0.00000 0.03494 0.03339 2.10770 A7 1.70887 0.00034 0.00000 0.01073 0.01149 1.72036 A8 1.65846 -0.00083 0.00000 -0.02508 -0.02672 1.63174 A9 2.04508 -0.00020 0.00000 -0.01459 -0.01309 2.03199 A10 1.70234 -0.00010 0.00000 0.01348 0.01385 1.71619 A11 2.08014 0.00023 0.00000 -0.00335 -0.00336 2.07678 A12 2.11008 -0.00039 0.00000 -0.01638 -0.01783 2.09225 A13 1.72837 0.00001 0.00000 -0.01940 -0.01847 1.70990 A14 1.62927 0.00009 0.00000 0.01048 0.00908 1.63834 A15 2.02386 0.00017 0.00000 0.01769 0.01929 2.04314 A16 2.07767 -0.00078 0.00000 -0.00725 -0.00832 2.06935 A17 2.08903 -0.00019 0.00000 -0.02186 -0.02149 2.06753 A18 2.08730 0.00093 0.00000 0.03075 0.03136 2.11866 A19 1.57258 0.00001 0.00000 -0.03003 -0.02848 1.54410 A20 1.87716 0.00076 0.00000 0.01750 0.01403 1.89119 A21 1.60853 -0.00037 0.00000 0.03826 0.03977 1.64829 A22 2.21236 -0.00006 0.00000 0.01755 0.01686 2.22922 A23 2.11422 -0.00029 0.00000 -0.03045 -0.03009 2.08413 A24 1.88930 0.00017 0.00000 0.00338 0.00358 1.89289 A25 1.87501 -0.00043 0.00000 -0.00455 -0.00780 1.86721 A26 1.54100 0.00017 0.00000 0.03560 0.03729 1.57829 A27 1.68684 0.00040 0.00000 -0.05589 -0.05444 1.63239 A28 2.22437 -0.00024 0.00000 -0.01278 -0.01377 2.21060 A29 1.88480 -0.00001 0.00000 0.00423 0.00469 1.88949 A30 2.09123 0.00021 0.00000 0.01660 0.01709 2.10832 A31 1.92512 0.00001 0.00000 0.00349 0.00539 1.93051 A32 1.87536 0.00016 0.00000 -0.01181 -0.01024 1.86512 A33 1.95924 -0.00045 0.00000 0.00763 0.00193 1.96116 A34 1.86244 -0.00016 0.00000 0.00308 0.00221 1.86466 A35 1.93837 0.00028 0.00000 -0.00193 -0.00038 1.93799 A36 1.89944 0.00017 0.00000 -0.00110 0.00066 1.90010 A37 1.96005 0.00050 0.00000 0.00673 0.00085 1.96090 A38 1.93778 0.00003 0.00000 -0.00700 -0.00512 1.93266 A39 1.85668 -0.00045 0.00000 0.00970 0.01132 1.86800 A40 1.93850 -0.00035 0.00000 -0.00435 -0.00276 1.93574 A41 1.89551 0.00034 0.00000 0.00715 0.00889 1.90440 A42 1.87074 -0.00011 0.00000 -0.01216 -0.01301 1.85773 A43 1.85146 0.00047 0.00000 -0.00141 -0.00207 1.84939 A44 2.29461 -0.00094 0.00000 -0.00931 -0.00934 2.28527 A45 2.13696 0.00048 0.00000 0.01141 0.01133 2.14829 A46 1.84958 0.00036 0.00000 -0.00464 -0.00517 1.84440 A47 2.29915 -0.00139 0.00000 -0.00811 -0.00784 2.29131 A48 2.13446 0.00104 0.00000 0.01274 0.01301 2.14747 A49 1.93509 -0.00108 0.00000 0.00353 0.00369 1.93878 D1 -1.13281 0.00034 0.00000 -0.00002 0.00166 -1.13115 D2 -2.94786 -0.00022 0.00000 -0.00384 -0.00361 -2.95147 D3 0.61992 -0.00006 0.00000 -0.02621 -0.02705 0.59287 D4 1.76132 0.00047 0.00000 0.01401 0.01518 1.77651 D5 -0.05372 -0.00010 0.00000 0.01020 0.00991 -0.04381 D6 -2.76913 0.00007 0.00000 -0.01218 -0.01352 -2.78266 D7 0.03563 0.00011 0.00000 -0.03483 -0.03501 0.00062 D8 2.91907 0.00013 0.00000 -0.02311 -0.02365 2.89542 D9 -2.86182 0.00020 0.00000 -0.04216 -0.04215 -2.90397 D10 0.02162 0.00022 0.00000 -0.03044 -0.03079 -0.00917 D11 -3.13531 0.00075 0.00000 0.12210 0.12204 -3.01327 D12 0.89779 0.00062 0.00000 0.11089 0.11197 1.00975 D13 -1.02058 0.00045 0.00000 0.09121 0.09095 -0.92963 D14 -1.01489 0.00024 0.00000 0.11169 0.11186 -0.90303 D15 3.01820 0.00011 0.00000 0.10048 0.10179 3.11999 D16 1.09983 -0.00007 0.00000 0.08080 0.08078 1.18061 D17 1.05096 -0.00008 0.00000 0.09346 0.09489 1.14584 D18 -1.19914 -0.00021 0.00000 0.08225 0.08482 -1.11432 D19 -3.11750 -0.00038 0.00000 0.06257 0.06381 -3.05370 D20 -0.68875 -0.00037 0.00000 0.14660 0.14672 -0.54203 D21 -2.87084 -0.00032 0.00000 0.15263 0.15364 -2.71720 D22 1.38268 0.00005 0.00000 0.16515 0.16532 1.54801 D23 1.09667 0.00002 0.00000 0.12827 0.12704 1.22370 D24 -1.08542 0.00007 0.00000 0.13430 0.13395 -0.95147 D25 -3.11508 0.00044 0.00000 0.14682 0.14563 -2.96944 D26 2.86926 -0.00007 0.00000 0.12407 0.12357 2.99282 D27 0.68717 -0.00002 0.00000 0.13010 0.13048 0.81765 D28 -1.34249 0.00035 0.00000 0.14263 0.14216 -1.20032 D29 1.12897 -0.00015 0.00000 -0.00127 -0.00289 1.12608 D30 -1.75472 0.00000 0.00000 -0.00508 -0.00646 -1.76119 D31 2.95783 -0.00014 0.00000 -0.01686 -0.01720 2.94063 D32 0.07413 0.00001 0.00000 -0.02067 -0.02077 0.05336 D33 -0.59025 -0.00010 0.00000 -0.01847 -0.01799 -0.60824 D34 2.80924 0.00005 0.00000 -0.02229 -0.02156 2.78768 D35 -1.06659 0.00043 0.00000 0.11484 0.11367 -0.95292 D36 2.96653 0.00072 0.00000 0.11598 0.11579 3.08233 D37 0.87517 0.00047 0.00000 0.09690 0.09715 0.97232 D38 3.10006 0.00022 0.00000 0.11961 0.11827 -3.06486 D39 0.85000 0.00051 0.00000 0.12076 0.12039 0.97039 D40 -1.24135 0.00026 0.00000 0.10168 0.10174 -1.13961 D41 1.05884 0.00003 0.00000 0.10217 0.09948 1.15831 D42 -1.19122 0.00032 0.00000 0.10332 0.10160 -1.08962 D43 3.00061 0.00007 0.00000 0.08424 0.08295 3.08356 D44 2.62268 0.00007 0.00000 0.14267 0.14190 2.76458 D45 -1.63673 -0.00003 0.00000 0.14151 0.14158 -1.49514 D46 0.45099 0.00002 0.00000 0.13702 0.13691 0.58790 D47 0.86260 0.00021 0.00000 0.12314 0.12336 0.98596 D48 2.88638 0.00011 0.00000 0.12198 0.12304 3.00942 D49 -1.30909 0.00015 0.00000 0.11749 0.11836 -1.19073 D50 -0.91296 0.00012 0.00000 0.13676 0.13632 -0.77664 D51 1.11082 0.00003 0.00000 0.13560 0.13600 1.24682 D52 -3.08465 0.00007 0.00000 0.13110 0.13133 -2.95332 D53 0.09471 0.00047 0.00000 -0.12149 -0.12170 -0.02699 D54 1.86801 0.00023 0.00000 -0.08350 -0.08486 1.78315 D55 -1.70770 0.00019 0.00000 -0.05847 -0.05944 -1.76714 D56 -1.71703 -0.00015 0.00000 -0.10476 -0.10373 -1.82076 D57 0.05627 -0.00039 0.00000 -0.06677 -0.06689 -0.01063 D58 2.76374 -0.00043 0.00000 -0.04174 -0.04147 2.72227 D59 1.81199 0.00041 0.00000 -0.07092 -0.07017 1.74182 D60 -2.69790 0.00016 0.00000 -0.03293 -0.03333 -2.73123 D61 0.00958 0.00013 0.00000 -0.00790 -0.00791 0.00167 D62 1.80488 0.00030 0.00000 0.05591 0.05378 1.85866 D63 -1.33705 0.00089 0.00000 0.05665 0.05496 -1.28209 D64 -2.88262 0.00007 0.00000 0.04233 0.04193 -2.84069 D65 0.25864 0.00066 0.00000 0.04307 0.04311 0.30175 D66 -0.10247 -0.00040 0.00000 0.02289 0.02322 -0.07925 D67 3.03879 0.00019 0.00000 0.02363 0.02440 3.06319 D68 -1.84676 0.00051 0.00000 0.01586 0.01783 -1.82894 D69 1.31385 -0.00075 0.00000 -0.02649 -0.02464 1.28921 D70 0.08687 0.00021 0.00000 -0.00990 -0.01028 0.07659 D71 -3.03570 -0.00105 0.00000 -0.05225 -0.05275 -3.08845 D72 2.83339 0.00005 0.00000 0.00457 0.00455 2.83794 D73 -0.28918 -0.00121 0.00000 -0.03779 -0.03791 -0.32710 D74 0.15868 -0.00046 0.00000 -0.19074 -0.19057 -0.03189 D75 2.34037 -0.00030 0.00000 -0.19823 -0.19879 2.14159 D76 -1.88977 -0.00043 0.00000 -0.21121 -0.21085 -2.10062 D77 -2.00566 -0.00036 0.00000 -0.19950 -0.19879 -2.20445 D78 0.17604 -0.00020 0.00000 -0.20699 -0.20701 -0.03098 D79 2.22908 -0.00032 0.00000 -0.21997 -0.21908 2.01001 D80 2.23229 -0.00042 0.00000 -0.20146 -0.20167 2.03061 D81 -1.86921 -0.00026 0.00000 -0.20895 -0.20989 -2.07910 D82 0.18384 -0.00039 0.00000 -0.22193 -0.22196 -0.03812 D83 -0.15625 -0.00034 0.00000 0.02491 0.02558 -0.13066 D84 2.96846 0.00076 0.00000 0.06225 0.06361 3.03207 D85 0.16178 0.00042 0.00000 -0.02999 -0.03056 0.13123 D86 -2.97951 -0.00010 0.00000 -0.03064 -0.03161 -3.01112 Item Value Threshold Converged? Maximum Force 0.005220 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.400801 0.001800 NO RMS Displacement 0.096814 0.001200 NO Predicted change in Energy=-2.219426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.758952 1.994954 -0.242766 2 6 0 -4.463995 1.776575 0.110679 3 6 0 -5.444529 4.306948 0.265372 4 6 0 -6.273948 3.291302 -0.166940 5 1 0 -6.292601 1.228320 -0.772162 6 1 0 -7.205605 3.500593 -0.655502 7 6 0 -3.510621 2.972542 -1.492505 8 1 0 -2.564491 2.597437 -1.170306 9 6 0 -3.975841 4.257627 -1.406550 10 1 0 -3.461608 5.094858 -0.990166 11 1 0 -5.765150 5.323480 0.151620 12 1 0 -4.018052 0.824421 -0.113053 13 6 0 -4.398638 4.027797 1.328719 14 1 0 -3.610901 4.767213 1.291058 15 1 0 -4.889539 4.140045 2.290421 16 6 0 -3.816040 2.581711 1.224529 17 1 0 -2.741062 2.606230 1.103988 18 1 0 -4.008990 2.053336 2.152062 19 6 0 -5.010557 4.445027 -2.441962 20 6 0 -4.228812 2.286803 -2.589476 21 8 0 -5.182535 3.197644 -3.042709 22 8 0 -4.096592 1.196405 -3.056650 23 8 0 -5.638699 5.410016 -2.753529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359974 0.000000 3 C 2.387966 2.718117 0.000000 4 C 1.396957 2.376426 1.380713 0.000000 5 H 1.073670 2.103281 3.357626 2.150008 0.000000 6 H 2.128404 3.328017 2.144669 1.072605 2.451614 7 C 2.751822 2.215730 2.934411 3.081349 3.361639 8 H 3.380518 2.433691 3.643929 3.904903 3.991466 9 C 3.107020 2.948881 2.225938 2.784191 3.866074 10 H 3.930115 3.636982 2.475712 3.440898 4.797099 11 H 3.351815 3.778256 1.071949 2.118987 4.231065 12 H 2.101834 1.074951 3.782332 3.343273 2.402318 13 C 2.907313 2.560447 1.517406 2.509225 3.979682 14 H 3.827814 3.326406 2.150829 3.375780 4.896137 15 H 3.431374 3.243201 2.106346 2.945432 4.452655 16 C 2.504425 1.519457 2.558984 2.912218 3.457137 17 H 3.360814 2.154875 3.302189 3.816526 4.246411 18 H 2.966644 2.109709 3.270954 3.469923 3.800871 19 C 3.376302 3.733007 2.745369 2.846571 3.844355 20 C 2.816657 2.757985 3.702581 3.325701 2.946564 21 O 3.101354 3.532646 3.498941 3.077337 3.204038 22 O 3.364382 3.240920 4.746392 4.180897 3.168968 23 O 4.240405 4.773417 3.219972 3.403371 4.673326 6 7 8 9 10 6 H 0.000000 7 C 3.825222 0.000000 8 H 4.756118 1.067557 0.000000 9 C 3.401258 1.369402 2.191792 0.000000 10 H 4.083038 2.181507 2.659771 1.067130 0.000000 11 H 2.459527 3.648693 4.407156 2.601070 2.581133 12 H 4.197219 2.602845 2.524720 3.669036 4.394951 13 C 3.477664 3.140294 3.413965 2.777279 2.719168 14 H 4.279640 3.313476 3.444012 2.769467 2.309464 15 H 3.801515 4.192256 4.445461 3.810021 3.703094 16 C 3.983467 2.761939 2.702195 3.123589 3.368442 17 H 4.881377 2.732797 2.281155 3.248783 3.331356 18 H 4.493920 3.791594 3.663436 4.186135 4.407276 19 C 2.983560 2.306401 3.318725 1.475749 2.220188 20 C 3.751646 1.479656 2.209186 2.312457 3.321380 21 O 3.143779 2.291091 3.274186 2.292748 3.282369 22 O 4.554202 2.438150 2.805088 3.479726 4.457746 23 O 3.240803 3.472776 4.457348 2.430525 2.819308 11 12 13 14 15 11 H 0.000000 12 H 4.833626 0.000000 13 C 2.220747 3.533436 0.000000 14 H 2.499708 4.205105 1.081057 0.000000 15 H 2.596474 4.186830 1.085566 1.739822 0.000000 16 C 3.530929 2.217658 1.562510 2.196116 2.171850 17 H 4.175591 2.507337 2.195202 2.336977 2.894161 18 H 4.216599 2.577026 2.174446 2.874880 2.269111 19 C 2.840380 4.417880 3.842729 3.999785 4.743743 20 C 4.369823 2.883687 4.290939 4.646805 5.261602 21 O 3.881025 3.946022 4.518078 4.869817 5.423673 22 O 5.487243 2.968047 5.228717 5.647046 6.155075 23 O 2.909187 5.534102 4.484756 4.569885 5.255044 16 17 18 19 20 16 C 0.000000 17 H 1.081993 0.000000 18 H 1.084771 1.735453 0.000000 19 C 4.282752 4.594076 5.275261 0.000000 20 C 3.847595 3.994635 4.752370 2.300177 0.000000 21 O 4.522830 4.848263 5.447228 1.395148 1.394503 22 O 4.508467 4.597388 5.279460 3.430264 1.193608 23 O 5.210214 5.580139 6.163447 1.192829 3.430620 21 22 23 21 O 0.000000 22 O 2.276932 0.000000 23 O 2.277345 4.497164 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815036 -0.738530 1.413991 2 6 0 1.262272 -1.358593 0.289256 3 6 0 1.222530 1.358618 0.347080 4 6 0 0.790444 0.657598 1.455340 5 1 0 0.292481 -1.313429 2.155069 6 1 0 0.232516 1.136098 2.236515 7 6 0 -0.335448 -0.674291 -1.084966 8 1 0 0.066175 -1.324953 -1.829960 9 6 0 -0.346145 0.695069 -1.086014 10 1 0 0.058887 1.334796 -1.837987 11 1 0 1.036010 2.412879 0.293964 12 1 0 1.117248 -2.418906 0.188140 13 6 0 2.364264 0.816344 -0.492505 14 1 0 2.339538 1.239314 -1.487075 15 1 0 3.285136 1.156377 -0.029013 16 6 0 2.372682 -0.745189 -0.547090 17 1 0 2.320804 -1.096142 -1.569269 18 1 0 3.311810 -1.109628 -0.144656 19 6 0 -1.454585 1.149472 -0.224205 20 6 0 -1.439737 -1.150657 -0.222990 21 8 0 -2.000064 -0.004256 0.339536 22 8 0 -1.840526 -2.251148 0.007205 23 8 0 -1.855470 2.245973 0.020370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2324701 0.9044941 0.6765565 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.8837007242 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 -0.021332 0.000759 -0.000835 Ang= -2.45 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609698368 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010553719 0.001921192 -0.000414068 2 6 0.013661857 -0.001376058 0.003196637 3 6 -0.005571126 -0.007330597 -0.004507613 4 6 0.004051098 0.001237536 0.001861815 5 1 -0.001244941 0.002546181 -0.000334596 6 1 0.000962925 0.003195458 0.000737458 7 6 0.004879168 -0.005867386 -0.000150653 8 1 -0.000997084 0.002592221 -0.000226170 9 6 0.001598772 0.000253356 0.003970367 10 1 -0.001299778 -0.001007654 -0.000519349 11 1 -0.000472900 0.001421466 0.000537217 12 1 0.000236772 0.000539664 0.000416359 13 6 -0.000602793 -0.001473070 0.000665967 14 1 0.000251875 0.000126297 0.000120476 15 1 0.000210290 -0.000213514 -0.000304612 16 6 -0.000242818 0.000768884 0.000160626 17 1 -0.000248815 -0.000208172 -0.000433662 18 1 -0.000951282 0.000426401 0.000235710 19 6 -0.000880771 0.000618986 0.000243694 20 6 0.001731251 0.001504737 -0.001737026 21 8 -0.003199038 -0.000731400 -0.002547747 22 8 -0.001920797 0.003725847 0.000907473 23 8 0.000601853 -0.002670375 -0.001878301 ------------------------------------------------------------------- Cartesian Forces: Max 0.013661857 RMS 0.002978915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011450366 RMS 0.001598878 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 16 17 24 29 30 32 33 34 35 36 37 38 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 --- -0.12282 0.00124 0.00313 0.00925 0.01436 Eigenvalues --- 0.01618 0.01646 0.02017 0.02069 0.02677 Eigenvalues --- 0.03062 0.03323 0.03546 0.03593 0.03844 Eigenvalues --- 0.04028 0.04585 0.04883 0.05135 0.05333 Eigenvalues --- 0.05656 0.06088 0.07164 0.07375 0.09224 Eigenvalues --- 0.09318 0.09578 0.09817 0.10523 0.10915 Eigenvalues --- 0.11594 0.12305 0.13472 0.13704 0.14395 Eigenvalues --- 0.15760 0.17516 0.21296 0.22519 0.26914 Eigenvalues --- 0.28218 0.28759 0.29012 0.29436 0.29637 Eigenvalues --- 0.29866 0.30013 0.30147 0.30299 0.30401 Eigenvalues --- 0.30574 0.30712 0.31581 0.33160 0.35871 Eigenvalues --- 0.36750 0.40130 0.43583 0.46869 0.51201 Eigenvalues --- 0.62041 0.74234 0.90148 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.58896 0.57969 0.21289 -0.16514 -0.16194 R23 R13 D72 A27 D55 1 0.11520 -0.10846 0.10698 -0.09619 0.09430 RFO step: Lambda0=2.049320391D-05 Lambda=-1.47504020D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01188963 RMS(Int)= 0.00013519 Iteration 2 RMS(Cart)= 0.00013442 RMS(Int)= 0.00006070 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56998 0.01145 0.00000 0.03042 0.03046 2.60044 R2 2.63987 -0.00222 0.00000 -0.00196 -0.00192 2.63795 R3 2.02894 -0.00103 0.00000 -0.00332 -0.00332 2.02562 R4 4.18712 0.00082 0.00000 0.00935 0.00939 4.19651 R5 2.03136 -0.00047 0.00000 -0.00215 -0.00215 2.02922 R6 2.87136 -0.00144 0.00000 -0.00233 -0.00237 2.86899 R7 2.60917 -0.00853 0.00000 -0.02083 -0.02084 2.58833 R8 4.20641 0.00046 0.00000 0.02490 0.02486 4.23127 R9 2.02569 0.00143 0.00000 0.00405 0.00405 2.02974 R10 2.86748 0.00103 0.00000 -0.00105 -0.00105 2.86644 R11 2.02693 -0.00055 0.00000 -0.00099 -0.00099 2.02593 R12 2.01739 -0.00186 0.00000 -0.00523 -0.00523 2.01216 R13 2.58779 0.00050 0.00000 0.00206 0.00206 2.58986 R14 2.79614 0.00119 0.00000 0.00123 0.00122 2.79737 R15 2.01658 -0.00162 0.00000 -0.00494 -0.00494 2.01165 R16 2.78876 0.00335 0.00000 0.00865 0.00867 2.79743 R17 2.04290 0.00027 0.00000 0.00076 0.00076 2.04367 R18 2.05142 -0.00039 0.00000 -0.00090 -0.00090 2.05052 R19 2.95272 -0.00104 0.00000 -0.00528 -0.00531 2.94740 R20 2.04467 -0.00020 0.00000 0.00006 0.00006 2.04473 R21 2.04992 0.00016 0.00000 0.00016 0.00016 2.05008 R22 2.63645 -0.00090 0.00000 -0.00066 -0.00066 2.63579 R23 2.25412 -0.00199 0.00000 -0.00431 -0.00431 2.24981 R24 2.63523 -0.00020 0.00000 -0.00264 -0.00266 2.63257 R25 2.25559 -0.00397 0.00000 -0.00368 -0.00368 2.25191 A1 2.07823 -0.00146 0.00000 -0.00610 -0.00614 2.07209 A2 2.07917 0.00313 0.00000 0.01855 0.01837 2.09754 A3 2.10150 -0.00179 0.00000 -0.01725 -0.01725 2.08424 A4 1.70620 -0.00070 0.00000 -0.00003 0.00001 1.70621 A5 2.07505 0.00143 0.00000 0.00830 0.00826 2.08331 A6 2.10770 -0.00201 0.00000 -0.00977 -0.00978 2.09792 A7 1.72036 -0.00039 0.00000 0.00033 0.00032 1.72068 A8 1.63174 0.00128 0.00000 0.01163 0.01167 1.64341 A9 2.03199 0.00049 0.00000 -0.00335 -0.00339 2.02860 A10 1.71619 0.00109 0.00000 -0.00704 -0.00698 1.70921 A11 2.07678 -0.00100 0.00000 0.00111 0.00114 2.07792 A12 2.09225 0.00093 0.00000 0.00833 0.00823 2.10048 A13 1.70990 0.00033 0.00000 0.00467 0.00466 1.71456 A14 1.63834 -0.00077 0.00000 -0.00937 -0.00933 1.62901 A15 2.04314 -0.00018 0.00000 -0.00474 -0.00476 2.03838 A16 2.06935 0.00174 0.00000 0.00718 0.00716 2.07651 A17 2.06753 0.00238 0.00000 0.02352 0.02349 2.09103 A18 2.11866 -0.00411 0.00000 -0.03203 -0.03197 2.08669 A19 1.54410 0.00026 0.00000 0.00562 0.00541 1.54951 A20 1.89119 -0.00162 0.00000 -0.01541 -0.01541 1.87577 A21 1.64829 0.00235 0.00000 0.01415 0.01410 1.66239 A22 2.22922 0.00005 0.00000 -0.01056 -0.01053 2.21869 A23 2.08413 0.00154 0.00000 0.01705 0.01696 2.10109 A24 1.89289 -0.00180 0.00000 -0.00660 -0.00657 1.88632 A25 1.86721 0.00132 0.00000 0.01329 0.01326 1.88047 A26 1.57829 -0.00058 0.00000 -0.00675 -0.00677 1.57152 A27 1.63239 0.00006 0.00000 0.00108 0.00106 1.63345 A28 2.21060 -0.00016 0.00000 0.00359 0.00361 2.21421 A29 1.88949 -0.00047 0.00000 0.00038 0.00032 1.88981 A30 2.10832 0.00035 0.00000 -0.00723 -0.00723 2.10109 A31 1.93051 0.00014 0.00000 0.00060 0.00059 1.93110 A32 1.86512 -0.00063 0.00000 0.00180 0.00181 1.86694 A33 1.96116 0.00106 0.00000 0.00039 0.00038 1.96154 A34 1.86466 0.00017 0.00000 -0.00222 -0.00222 1.86244 A35 1.93799 -0.00080 0.00000 -0.00105 -0.00105 1.93693 A36 1.90010 0.00002 0.00000 0.00046 0.00047 1.90057 A37 1.96090 -0.00067 0.00000 0.00429 0.00424 1.96514 A38 1.93266 -0.00045 0.00000 -0.00470 -0.00467 1.92798 A39 1.86800 0.00072 0.00000 -0.00216 -0.00216 1.86585 A40 1.93574 0.00075 0.00000 0.00051 0.00048 1.93623 A41 1.90440 -0.00054 0.00000 -0.00310 -0.00303 1.90137 A42 1.85773 0.00023 0.00000 0.00512 0.00511 1.86284 A43 1.84939 0.00140 0.00000 0.00228 0.00227 1.85167 A44 2.28527 0.00206 0.00000 0.00894 0.00892 2.29419 A45 2.14829 -0.00345 0.00000 -0.01101 -0.01103 2.13726 A46 1.84440 0.00295 0.00000 0.01054 0.01051 1.85492 A47 2.29131 0.00025 0.00000 -0.00023 -0.00022 2.29109 A48 2.14747 -0.00321 0.00000 -0.01031 -0.01030 2.13717 A49 1.93878 -0.00214 0.00000 -0.00579 -0.00580 1.93298 D1 -1.13115 -0.00019 0.00000 -0.00579 -0.00581 -1.13695 D2 -2.95147 0.00029 0.00000 -0.00849 -0.00853 -2.96000 D3 0.59287 0.00044 0.00000 0.00575 0.00573 0.59861 D4 1.77651 -0.00102 0.00000 -0.03087 -0.03105 1.74546 D5 -0.04381 -0.00054 0.00000 -0.03357 -0.03378 -0.07759 D6 -2.78266 -0.00040 0.00000 -0.01933 -0.01951 -2.80217 D7 0.00062 -0.00028 0.00000 -0.01017 -0.01015 -0.00953 D8 2.89542 -0.00081 0.00000 -0.02062 -0.02060 2.87482 D9 -2.90397 -0.00011 0.00000 0.01031 0.01002 -2.89395 D10 -0.00917 -0.00063 0.00000 -0.00014 -0.00043 -0.00960 D11 -3.01327 -0.00174 0.00000 -0.00749 -0.00751 -3.02078 D12 1.00975 -0.00152 0.00000 0.00531 0.00525 1.01500 D13 -0.92963 -0.00015 0.00000 0.01021 0.01027 -0.91936 D14 -0.90303 -0.00054 0.00000 0.00123 0.00118 -0.90186 D15 3.11999 -0.00031 0.00000 0.01403 0.01394 3.13393 D16 1.18061 0.00106 0.00000 0.01893 0.01896 1.19957 D17 1.14584 0.00016 0.00000 0.00020 0.00015 1.14599 D18 -1.11432 0.00039 0.00000 0.01300 0.01291 -1.10141 D19 -3.05370 0.00176 0.00000 0.01790 0.01793 -3.03577 D20 -0.54203 0.00047 0.00000 -0.00940 -0.00943 -0.55146 D21 -2.71720 0.00033 0.00000 -0.00968 -0.00965 -2.72685 D22 1.54801 -0.00012 0.00000 -0.01210 -0.01208 1.53593 D23 1.22370 0.00008 0.00000 -0.00399 -0.00407 1.21963 D24 -0.95147 -0.00006 0.00000 -0.00427 -0.00429 -0.95577 D25 -2.96944 -0.00051 0.00000 -0.00669 -0.00672 -2.97617 D26 2.99282 0.00039 0.00000 0.00188 0.00176 2.99458 D27 0.81765 0.00025 0.00000 0.00160 0.00154 0.81919 D28 -1.20032 -0.00020 0.00000 -0.00082 -0.00089 -1.20121 D29 1.12608 -0.00022 0.00000 0.00072 0.00073 1.12681 D30 -1.76119 -0.00067 0.00000 0.00311 0.00300 -1.75819 D31 2.94063 0.00054 0.00000 0.00228 0.00231 2.94293 D32 0.05336 0.00010 0.00000 0.00466 0.00458 0.05794 D33 -0.60824 -0.00019 0.00000 0.01401 0.01405 -0.59419 D34 2.78768 -0.00064 0.00000 0.01640 0.01632 2.80400 D35 -0.95292 -0.00109 0.00000 0.00272 0.00275 -0.95017 D36 3.08233 -0.00103 0.00000 -0.00185 -0.00182 3.08051 D37 0.97232 -0.00134 0.00000 0.00587 0.00589 0.97822 D38 -3.06486 -0.00041 0.00000 0.00214 0.00215 -3.06271 D39 0.97039 -0.00034 0.00000 -0.00243 -0.00242 0.96797 D40 -1.13961 -0.00066 0.00000 0.00529 0.00529 -1.13432 D41 1.15831 -0.00012 0.00000 0.00809 0.00814 1.16645 D42 -1.08962 -0.00006 0.00000 0.00353 0.00357 -1.08605 D43 3.08356 -0.00037 0.00000 0.01125 0.01128 3.09484 D44 2.76458 0.00095 0.00000 -0.01698 -0.01698 2.74760 D45 -1.49514 0.00087 0.00000 -0.01829 -0.01829 -1.51343 D46 0.58790 0.00110 0.00000 -0.01635 -0.01632 0.57157 D47 0.98596 -0.00004 0.00000 -0.00470 -0.00467 0.98128 D48 3.00942 -0.00011 0.00000 -0.00601 -0.00598 3.00344 D49 -1.19073 0.00012 0.00000 -0.00407 -0.00402 -1.19475 D50 -0.77664 0.00003 0.00000 -0.00421 -0.00424 -0.78088 D51 1.24682 -0.00005 0.00000 -0.00552 -0.00554 1.24128 D52 -2.95332 0.00019 0.00000 -0.00357 -0.00358 -2.95691 D53 -0.02699 -0.00109 0.00000 -0.00945 -0.00944 -0.03643 D54 1.78315 -0.00085 0.00000 -0.00556 -0.00551 1.77763 D55 -1.76714 -0.00149 0.00000 -0.01594 -0.01591 -1.78305 D56 -1.82076 -0.00007 0.00000 0.00170 0.00167 -1.81909 D57 -0.01063 0.00018 0.00000 0.00559 0.00560 -0.00503 D58 2.72227 -0.00047 0.00000 -0.00478 -0.00480 2.71747 D59 1.74182 0.00017 0.00000 -0.00243 -0.00240 1.73943 D60 -2.73123 0.00042 0.00000 0.00146 0.00153 -2.72969 D61 0.00167 -0.00023 0.00000 -0.00891 -0.00887 -0.00719 D62 1.85866 -0.00133 0.00000 -0.00245 -0.00251 1.85615 D63 -1.28209 -0.00076 0.00000 0.00068 0.00061 -1.28147 D64 -2.84069 0.00043 0.00000 0.01346 0.01353 -2.82716 D65 0.30175 0.00100 0.00000 0.01659 0.01665 0.31840 D66 -0.07925 -0.00011 0.00000 0.01004 0.01005 -0.06920 D67 3.06319 0.00046 0.00000 0.01317 0.01317 3.07636 D68 -1.82894 -0.00088 0.00000 -0.01041 -0.01036 -1.83930 D69 1.28921 -0.00033 0.00000 -0.00027 -0.00023 1.28899 D70 0.07659 0.00047 0.00000 0.00426 0.00426 0.08085 D71 -3.08845 0.00102 0.00000 0.01439 0.01440 -3.07405 D72 2.83794 -0.00026 0.00000 -0.00253 -0.00248 2.83546 D73 -0.32710 0.00029 0.00000 0.00760 0.00766 -0.31944 D74 -0.03189 0.00067 0.00000 0.01806 0.01805 -0.01383 D75 2.14159 0.00015 0.00000 0.01548 0.01545 2.15703 D76 -2.10062 0.00054 0.00000 0.02014 0.02012 -2.08050 D77 -2.20445 0.00030 0.00000 0.01779 0.01780 -2.18665 D78 -0.03098 -0.00022 0.00000 0.01521 0.01520 -0.01578 D79 2.01001 0.00017 0.00000 0.01987 0.01987 2.02987 D80 2.03061 0.00055 0.00000 0.02083 0.02084 2.05145 D81 -2.07910 0.00003 0.00000 0.01825 0.01823 -2.06087 D82 -0.03812 0.00042 0.00000 0.02291 0.02290 -0.01521 D83 -0.13066 -0.00033 0.00000 0.00300 0.00298 -0.12768 D84 3.03207 -0.00091 0.00000 -0.00646 -0.00634 3.02573 D85 0.13123 0.00033 0.00000 -0.00758 -0.00759 0.12364 D86 -3.01112 -0.00018 0.00000 -0.01038 -0.01037 -3.02149 Item Value Threshold Converged? Maximum Force 0.011450 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.053494 0.001800 NO RMS Displacement 0.011886 0.001200 NO Predicted change in Energy=-7.402783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.762874 1.991179 -0.237591 2 6 0 -4.450836 1.774298 0.116174 3 6 0 -5.456137 4.297486 0.276255 4 6 0 -6.273098 3.288190 -0.159563 5 1 0 -6.304256 1.244398 -0.783684 6 1 0 -7.194501 3.528901 -0.651930 7 6 0 -3.503384 2.962383 -1.503174 8 1 0 -2.554648 2.600901 -1.182220 9 6 0 -3.976757 4.244675 -1.403680 10 1 0 -3.469951 5.081822 -0.984719 11 1 0 -5.779681 5.315569 0.164436 12 1 0 -3.998329 0.823972 -0.096419 13 6 0 -4.400746 4.027509 1.331766 14 1 0 -3.613925 4.767796 1.282310 15 1 0 -4.880972 4.146663 2.297480 16 6 0 -3.816902 2.584610 1.232627 17 1 0 -2.741253 2.609764 1.118061 18 1 0 -4.020104 2.058095 2.159127 19 6 0 -5.011295 4.439727 -2.444388 20 6 0 -4.226975 2.289852 -2.605632 21 8 0 -5.179999 3.199131 -3.059148 22 8 0 -4.103079 1.203605 -3.079733 23 8 0 -5.638056 5.400757 -2.762183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376092 0.000000 3 C 2.382682 2.720796 0.000000 4 C 1.395941 2.385065 1.369687 0.000000 5 H 1.071912 2.127370 3.341276 2.137191 0.000000 6 H 2.141453 3.346089 2.115221 1.072078 2.455372 7 C 2.765905 2.220697 2.960086 3.095602 3.363632 8 H 3.399529 2.442258 3.663903 3.917277 4.007304 9 C 3.102937 2.938956 2.239092 2.781343 3.847506 10 H 3.920174 3.621300 2.479954 3.428648 4.774885 11 H 3.348653 3.782692 1.074094 2.111564 4.212903 12 H 2.120359 1.073815 3.785418 3.354241 2.442620 13 C 2.909452 2.560690 1.516852 2.505266 3.980476 14 H 3.825922 3.319838 2.151065 3.367407 4.890864 15 H 3.442447 3.251343 2.106873 2.951618 4.465698 16 C 2.510080 1.518205 2.556498 2.909658 3.471111 17 H 3.369070 2.150455 3.305698 3.816610 4.263315 18 H 2.964115 2.107066 3.259182 3.459109 3.813082 19 C 3.380860 3.738329 2.760437 2.852825 3.826201 20 C 2.838276 2.779233 3.721116 3.341639 2.954245 21 O 3.124112 3.555910 3.522435 3.100063 3.203541 22 O 3.384223 3.265034 4.760832 4.193074 3.180988 23 O 4.244333 4.779710 3.237654 3.411722 4.651193 6 7 8 9 10 6 H 0.000000 7 C 3.830130 0.000000 8 H 4.761368 1.064792 0.000000 9 C 3.381025 1.370494 2.184819 0.000000 10 H 4.049022 2.182186 2.651746 1.064517 0.000000 11 H 2.420816 3.674226 4.425352 2.618460 2.590375 12 H 4.223831 2.607054 2.533901 3.662049 4.381501 13 C 3.462474 3.158581 3.429784 2.776615 2.709992 14 H 4.254018 3.321243 3.448392 2.760406 2.293198 15 H 3.799088 4.212510 4.462004 3.811272 3.693011 16 C 3.981383 2.779498 2.724892 3.119532 3.357538 17 H 4.879457 2.752464 2.307854 3.249397 3.326223 18 H 4.487996 3.807516 3.688739 4.180502 4.396517 19 C 2.967978 2.311326 3.318052 1.480334 2.217805 20 C 3.762766 1.480303 2.218002 2.308383 3.315953 21 O 3.156210 2.299597 3.282257 2.298158 3.282079 22 O 4.567069 2.436899 2.819686 3.474654 4.453145 23 O 3.221727 3.476722 4.454535 2.437616 2.821662 11 12 13 14 15 11 H 0.000000 12 H 4.838978 0.000000 13 C 2.218833 3.530482 0.000000 14 H 2.498038 4.195523 1.081461 0.000000 15 H 2.593048 4.189283 1.085089 1.738329 0.000000 16 C 3.528692 2.213397 1.559699 2.193164 2.169370 17 H 4.178855 2.498850 2.193078 2.333589 2.886432 18 H 4.205477 2.571191 2.169794 2.876851 2.263261 19 C 2.857180 4.428628 3.847342 3.993563 4.752703 20 C 4.386245 2.915002 4.307291 4.651035 5.283557 21 O 3.902618 3.976869 4.535810 4.874582 5.448000 22 O 5.499443 3.009196 5.246367 5.654215 6.179088 23 O 2.931282 5.544543 4.491900 4.566800 5.267458 16 17 18 19 20 16 C 0.000000 17 H 1.082026 0.000000 18 H 1.084856 1.738855 0.000000 19 C 4.288178 4.603575 5.277024 0.000000 20 C 3.871340 4.021891 4.774876 2.294150 0.000000 21 O 4.544777 4.872773 5.466051 1.394801 1.393098 22 O 4.537127 4.631774 5.308738 3.420673 1.191660 23 O 5.215916 5.589043 6.165261 1.190546 3.419560 21 22 23 21 O 0.000000 22 O 2.267665 0.000000 23 O 2.268294 4.480298 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819071 -0.736098 1.421693 2 6 0 1.261973 -1.370045 0.283459 3 6 0 1.245900 1.349836 0.352174 4 6 0 0.806961 0.659489 1.450716 5 1 0 0.275181 -1.282935 2.166105 6 1 0 0.248705 1.171918 2.209081 7 6 0 -0.348382 -0.688313 -1.085297 8 1 0 0.046095 -1.334174 -1.834318 9 6 0 -0.336165 0.682126 -1.084756 10 1 0 0.074755 1.317417 -1.833585 11 1 0 1.068544 2.407679 0.295678 12 1 0 1.120694 -2.429684 0.182052 13 6 0 2.375196 0.799573 -0.497969 14 1 0 2.340589 1.217574 -1.494782 15 1 0 3.303306 1.138601 -0.049539 16 6 0 2.377362 -0.759385 -0.545968 17 1 0 2.327869 -1.114871 -1.566733 18 1 0 3.312542 -1.123081 -0.133565 19 6 0 -1.446036 1.155980 -0.227411 20 6 0 -1.461540 -1.138103 -0.219348 21 8 0 -2.013233 0.013655 0.337257 22 8 0 -1.877547 -2.228084 0.023411 23 8 0 -1.844760 2.252078 0.011312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364597 0.8962513 0.6731951 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8525154688 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002436 -0.000581 0.003966 Ang= 0.54 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610231203 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003789588 0.000026569 0.001103828 2 6 -0.004353774 0.000834403 -0.000690716 3 6 0.001772400 0.000983471 -0.000465810 4 6 0.000181527 0.000168140 -0.000336342 5 1 0.000250097 -0.000581448 0.000246034 6 1 -0.000515082 -0.001038081 0.000169632 7 6 -0.000945668 0.000350735 0.001368990 8 1 0.000454575 0.000268376 -0.000019174 9 6 -0.000073689 0.000410863 -0.001114912 10 1 -0.000139795 0.000287938 0.000629876 11 1 0.000166260 -0.000017110 0.000314279 12 1 -0.000468266 -0.000245967 -0.000690181 13 6 -0.000345111 -0.000184891 0.000573494 14 1 -0.000096214 0.000103572 0.000089709 15 1 -0.000129168 -0.000241323 0.000001754 16 6 0.000367438 -0.000036150 -0.000283451 17 1 -0.000072432 -0.000165575 0.000187791 18 1 -0.000207436 0.000127253 0.000076363 19 6 0.001480824 -0.002297886 0.000351049 20 6 0.000484168 -0.000158375 -0.001932662 21 8 -0.000695744 -0.000350098 0.001076067 22 8 0.000080743 -0.000399024 0.000119161 23 8 -0.000985241 0.002154608 -0.000774777 ------------------------------------------------------------------- Cartesian Forces: Max 0.004353774 RMS 0.000997787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004438034 RMS 0.000492283 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 24 29 30 32 33 34 35 36 37 38 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 --- -0.12327 -0.00162 0.00124 0.01197 0.01489 Eigenvalues --- 0.01623 0.01718 0.02005 0.02064 0.02685 Eigenvalues --- 0.03079 0.03320 0.03537 0.03554 0.03827 Eigenvalues --- 0.04038 0.04661 0.04820 0.05103 0.05316 Eigenvalues --- 0.05660 0.06091 0.07114 0.07394 0.09256 Eigenvalues --- 0.09334 0.09676 0.09819 0.10539 0.10997 Eigenvalues --- 0.11598 0.12509 0.13510 0.13730 0.14421 Eigenvalues --- 0.15744 0.17592 0.21313 0.22544 0.26961 Eigenvalues --- 0.28268 0.28759 0.29145 0.29473 0.29640 Eigenvalues --- 0.29876 0.30017 0.30152 0.30316 0.30407 Eigenvalues --- 0.30635 0.30778 0.31614 0.33548 0.36744 Eigenvalues --- 0.37112 0.40833 0.43597 0.46975 0.51180 Eigenvalues --- 0.62073 0.74739 0.90181 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R7 R1 1 0.58827 0.58263 0.21190 -0.16377 -0.16373 R23 R13 A27 D33 D72 1 0.11420 -0.10884 -0.09821 0.09795 0.09520 RFO step: Lambda0=3.299813883D-06 Lambda=-1.65879601D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07243113 RMS(Int)= 0.00213151 Iteration 2 RMS(Cart)= 0.00319264 RMS(Int)= 0.00082639 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00082638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60044 -0.00444 0.00000 0.00986 0.00980 2.61024 R2 2.63795 -0.00014 0.00000 0.00529 0.00524 2.64318 R3 2.02562 0.00015 0.00000 -0.00078 -0.00078 2.02484 R4 4.19651 0.00025 0.00000 0.15731 0.15702 4.35353 R5 2.02922 0.00016 0.00000 -0.00127 -0.00127 2.02794 R6 2.86899 0.00020 0.00000 -0.00342 -0.00312 2.86587 R7 2.58833 0.00091 0.00000 0.00062 0.00062 2.58895 R8 4.23127 -0.00020 0.00000 -0.11429 -0.11432 4.11695 R9 2.02974 -0.00010 0.00000 0.00110 0.00110 2.03085 R10 2.86644 -0.00023 0.00000 0.00372 0.00388 2.87031 R11 2.02593 0.00013 0.00000 -0.00062 -0.00062 2.02531 R12 2.01216 0.00031 0.00000 -0.00496 -0.00496 2.00721 R13 2.58986 0.00002 0.00000 -0.00672 -0.00701 2.58284 R14 2.79737 0.00092 0.00000 -0.01512 -0.01498 2.78239 R15 2.01165 0.00041 0.00000 0.00147 0.00147 2.01312 R16 2.79743 -0.00003 0.00000 0.01417 0.01416 2.81159 R17 2.04367 0.00000 0.00000 0.00142 0.00142 2.04508 R18 2.05052 0.00003 0.00000 0.00023 0.00023 2.05075 R19 2.94740 -0.00018 0.00000 0.00335 0.00390 2.95131 R20 2.04473 -0.00010 0.00000 -0.00083 -0.00083 2.04390 R21 2.05008 0.00004 0.00000 0.00079 0.00079 2.05087 R22 2.63579 0.00017 0.00000 -0.00624 -0.00643 2.62937 R23 2.24981 0.00246 0.00000 -0.00572 -0.00572 2.24409 R24 2.63257 -0.00010 0.00000 0.01668 0.01654 2.64911 R25 2.25191 0.00032 0.00000 -0.00001 -0.00001 2.25190 A1 2.07209 0.00069 0.00000 0.01101 0.01088 2.08297 A2 2.09754 -0.00083 0.00000 -0.00211 -0.00260 2.09494 A3 2.08424 0.00019 0.00000 0.00181 0.00137 2.08562 A4 1.70621 0.00010 0.00000 -0.00537 -0.00542 1.70080 A5 2.08331 -0.00039 0.00000 -0.00181 -0.00300 2.08032 A6 2.09792 0.00018 0.00000 0.01650 0.01490 2.11282 A7 1.72068 -0.00003 0.00000 -0.00816 -0.00653 1.71415 A8 1.64341 0.00012 0.00000 -0.07174 -0.07240 1.57100 A9 2.02860 0.00013 0.00000 0.01968 0.01838 2.04698 A10 1.70921 -0.00039 0.00000 0.01542 0.01573 1.72494 A11 2.07792 0.00049 0.00000 -0.00150 -0.00225 2.07567 A12 2.10048 -0.00062 0.00000 -0.01564 -0.01680 2.08368 A13 1.71456 -0.00008 0.00000 -0.00752 -0.00635 1.70821 A14 1.62901 0.00075 0.00000 0.05192 0.05082 1.67983 A15 2.03838 0.00001 0.00000 -0.00604 -0.00616 2.03222 A16 2.07651 -0.00024 0.00000 -0.01037 -0.01012 2.06639 A17 2.09103 -0.00088 0.00000 0.00547 0.00523 2.09626 A18 2.08669 0.00116 0.00000 0.00497 0.00493 2.09162 A19 1.54951 0.00020 0.00000 -0.00427 -0.00301 1.54650 A20 1.87577 0.00011 0.00000 -0.01171 -0.01479 1.86098 A21 1.66239 -0.00013 0.00000 -0.05542 -0.05375 1.60864 A22 2.21869 -0.00018 0.00000 0.01884 0.01832 2.23701 A23 2.10109 -0.00012 0.00000 -0.00517 -0.00657 2.09452 A24 1.88632 0.00021 0.00000 0.01350 0.01304 1.89935 A25 1.88047 -0.00032 0.00000 0.01675 0.01380 1.89426 A26 1.57152 -0.00015 0.00000 -0.01087 -0.00940 1.56212 A27 1.63345 0.00035 0.00000 0.03003 0.03102 1.66447 A28 2.21421 0.00019 0.00000 -0.00834 -0.00866 2.20555 A29 1.88981 -0.00024 0.00000 -0.01085 -0.01046 1.87936 A30 2.10109 0.00013 0.00000 0.00627 0.00585 2.10694 A31 1.93110 -0.00002 0.00000 0.00929 0.00952 1.94062 A32 1.86694 0.00023 0.00000 -0.02077 -0.02029 1.84665 A33 1.96154 -0.00040 0.00000 0.01124 0.01002 1.97156 A34 1.86244 -0.00003 0.00000 0.00525 0.00512 1.86756 A35 1.93693 0.00027 0.00000 0.00086 0.00057 1.93750 A36 1.90057 -0.00004 0.00000 -0.00736 -0.00648 1.89409 A37 1.96514 0.00016 0.00000 -0.00878 -0.00941 1.95573 A38 1.92798 0.00013 0.00000 -0.00224 -0.00190 1.92608 A39 1.86585 -0.00018 0.00000 0.01643 0.01649 1.88234 A40 1.93623 -0.00007 0.00000 0.00175 0.00112 1.93735 A41 1.90137 -0.00008 0.00000 0.00030 0.00131 1.90269 A42 1.86284 0.00002 0.00000 -0.00680 -0.00691 1.85594 A43 1.85167 0.00024 0.00000 0.00386 0.00354 1.85521 A44 2.29419 -0.00029 0.00000 -0.01151 -0.01144 2.28275 A45 2.13726 0.00005 0.00000 0.00739 0.00739 2.14464 A46 1.85492 -0.00038 0.00000 -0.00449 -0.00451 1.85041 A47 2.29109 -0.00005 0.00000 0.00876 0.00875 2.29985 A48 2.13717 0.00043 0.00000 -0.00424 -0.00424 2.13293 A49 1.93298 0.00011 0.00000 -0.00581 -0.00587 1.92710 D1 -1.13695 -0.00003 0.00000 0.03561 0.03690 -1.10005 D2 -2.96000 0.00005 0.00000 0.04908 0.04875 -2.91125 D3 0.59861 0.00022 0.00000 -0.04850 -0.04881 0.54980 D4 1.74546 0.00019 0.00000 0.08230 0.08330 1.82876 D5 -0.07759 0.00027 0.00000 0.09577 0.09515 0.01756 D6 -2.80217 0.00044 0.00000 -0.00182 -0.00241 -2.80458 D7 -0.00953 0.00003 0.00000 0.03206 0.03181 0.02228 D8 2.87482 0.00039 0.00000 0.03310 0.03269 2.90751 D9 -2.89395 -0.00003 0.00000 -0.01366 -0.01372 -2.90768 D10 -0.00960 0.00033 0.00000 -0.01262 -0.01285 -0.02245 D11 -3.02078 0.00003 0.00000 -0.10082 -0.10045 -3.12123 D12 1.01500 0.00012 0.00000 -0.11673 -0.11563 0.89937 D13 -0.91936 -0.00008 0.00000 -0.10803 -0.10783 -1.02719 D14 -0.90186 -0.00036 0.00000 -0.10615 -0.10655 -1.00840 D15 3.13393 -0.00027 0.00000 -0.12207 -0.12173 3.01220 D16 1.19957 -0.00047 0.00000 -0.11337 -0.11393 1.08564 D17 1.14599 -0.00020 0.00000 -0.10220 -0.10202 1.04397 D18 -1.10141 -0.00011 0.00000 -0.11811 -0.11720 -1.21862 D19 -3.03577 -0.00031 0.00000 -0.10941 -0.10940 3.13801 D20 -0.55146 -0.00023 0.00000 0.08109 0.08073 -0.47073 D21 -2.72685 -0.00036 0.00000 0.08701 0.08759 -2.63926 D22 1.53593 -0.00035 0.00000 0.08702 0.08751 1.62344 D23 1.21963 0.00000 0.00000 0.03430 0.03247 1.25210 D24 -0.95577 -0.00013 0.00000 0.04022 0.03933 -0.91643 D25 -2.97617 -0.00012 0.00000 0.04023 0.03925 -2.93692 D26 2.99458 0.00005 0.00000 -0.00862 -0.01013 2.98446 D27 0.81919 -0.00007 0.00000 -0.00270 -0.00327 0.81592 D28 -1.20121 -0.00006 0.00000 -0.00269 -0.00335 -1.20456 D29 1.12681 0.00023 0.00000 0.02860 0.02713 1.15393 D30 -1.75819 0.00017 0.00000 0.02748 0.02620 -1.73199 D31 2.94293 0.00003 0.00000 0.02868 0.02855 2.97148 D32 0.05794 -0.00002 0.00000 0.02757 0.02762 0.08555 D33 -0.59419 -0.00028 0.00000 -0.03860 -0.03823 -0.63242 D34 2.80400 -0.00033 0.00000 -0.03972 -0.03916 2.76484 D35 -0.95017 0.00040 0.00000 -0.11048 -0.11154 -1.06171 D36 3.08051 0.00034 0.00000 -0.10133 -0.10180 2.97871 D37 0.97822 0.00021 0.00000 -0.10796 -0.10814 0.87008 D38 -3.06271 0.00000 0.00000 -0.11094 -0.11156 3.10892 D39 0.96797 -0.00005 0.00000 -0.10179 -0.10182 0.86615 D40 -1.13432 -0.00018 0.00000 -0.10842 -0.10815 -1.24248 D41 1.16645 -0.00014 0.00000 -0.11379 -0.11454 1.05191 D42 -1.08605 -0.00020 0.00000 -0.10464 -0.10481 -1.19086 D43 3.09484 -0.00033 0.00000 -0.11127 -0.11114 2.98370 D44 2.74760 0.00003 0.00000 0.08905 0.08862 2.83622 D45 -1.51343 0.00012 0.00000 0.08837 0.08806 -1.42537 D46 0.57157 0.00000 0.00000 0.07249 0.07282 0.64439 D47 0.98128 0.00014 0.00000 0.04213 0.04289 1.02417 D48 3.00344 0.00024 0.00000 0.04145 0.04233 3.04577 D49 -1.19475 0.00011 0.00000 0.02557 0.02709 -1.16765 D50 -0.78088 -0.00016 0.00000 0.02430 0.02440 -0.75648 D51 1.24128 -0.00007 0.00000 0.02362 0.02384 1.26511 D52 -2.95691 -0.00020 0.00000 0.00774 0.00860 -2.94831 D53 -0.03643 0.00037 0.00000 0.11528 0.11485 0.07842 D54 1.77763 -0.00001 0.00000 0.11054 0.10933 1.88696 D55 -1.78305 0.00020 0.00000 0.07921 0.07869 -1.70436 D56 -1.81909 0.00010 0.00000 0.12175 0.12281 -1.69629 D57 -0.00503 -0.00028 0.00000 0.11702 0.11729 0.11226 D58 2.71747 -0.00008 0.00000 0.08568 0.08665 2.80412 D59 1.73943 0.00035 0.00000 0.05370 0.05381 1.79323 D60 -2.72969 -0.00003 0.00000 0.04896 0.04829 -2.68141 D61 -0.00719 0.00018 0.00000 0.01763 0.01765 0.01045 D62 1.85615 -0.00027 0.00000 -0.06119 -0.06369 1.79246 D63 -1.28147 0.00012 0.00000 -0.06864 -0.07087 -1.35234 D64 -2.82716 -0.00013 0.00000 -0.09939 -0.09898 -2.92613 D65 0.31840 0.00026 0.00000 -0.10683 -0.10615 0.21225 D66 -0.06920 -0.00039 0.00000 -0.03039 -0.03004 -0.09924 D67 3.07636 0.00000 0.00000 -0.03783 -0.03722 3.03914 D68 -1.83930 0.00036 0.00000 -0.02489 -0.02227 -1.86157 D69 1.28899 0.00021 0.00000 -0.04808 -0.04590 1.24309 D70 0.08085 0.00010 0.00000 0.00224 0.00203 0.08289 D71 -3.07405 -0.00004 0.00000 -0.02095 -0.02159 -3.09564 D72 2.83546 0.00032 0.00000 -0.03047 -0.03034 2.80511 D73 -0.31944 0.00017 0.00000 -0.05367 -0.05397 -0.37341 D74 -0.01383 -0.00030 0.00000 -0.08456 -0.08473 -0.09856 D75 2.15703 -0.00006 0.00000 -0.09274 -0.09335 2.06368 D76 -2.08050 -0.00012 0.00000 -0.09983 -0.10032 -2.18082 D77 -2.18665 -0.00018 0.00000 -0.10586 -0.10543 -2.29207 D78 -0.01578 0.00006 0.00000 -0.11403 -0.11405 -0.12983 D79 2.02987 0.00000 0.00000 -0.12112 -0.12101 1.90886 D80 2.05145 -0.00028 0.00000 -0.10829 -0.10806 1.94339 D81 -2.06087 -0.00004 0.00000 -0.11647 -0.11668 -2.17755 D82 -0.01521 -0.00010 0.00000 -0.12356 -0.12365 -0.13886 D83 -0.12768 -0.00040 0.00000 -0.02186 -0.02117 -0.14886 D84 3.02573 -0.00027 0.00000 -0.00109 0.00030 3.02603 D85 0.12364 0.00045 0.00000 0.03196 0.03121 0.15484 D86 -3.02149 0.00010 0.00000 0.03863 0.03757 -2.98392 Item Value Threshold Converged? Maximum Force 0.004438 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.374702 0.001800 NO RMS Displacement 0.072605 0.001200 NO Predicted change in Energy=-7.430205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.816498 2.038392 -0.239095 2 6 0 -4.514681 1.751505 0.122710 3 6 0 -5.403930 4.325869 0.264043 4 6 0 -6.277068 3.356344 -0.153802 5 1 0 -6.401514 1.307800 -0.760728 6 1 0 -7.198230 3.635485 -0.625167 7 6 0 -3.469586 3.024119 -1.488401 8 1 0 -2.535193 2.693862 -1.106250 9 6 0 -4.017678 4.274087 -1.415806 10 1 0 -3.543652 5.150829 -1.039671 11 1 0 -5.694821 5.357258 0.183115 12 1 0 -4.096434 0.798622 -0.139429 13 6 0 -4.378739 3.994385 1.334637 14 1 0 -3.579776 4.724170 1.350479 15 1 0 -4.902768 4.076942 2.281349 16 6 0 -3.810914 2.545150 1.206580 17 1 0 -2.744177 2.561090 1.028698 18 1 0 -3.955746 2.024186 2.147555 19 6 0 -5.067655 4.368719 -2.465675 20 6 0 -4.123214 2.281336 -2.578784 21 8 0 -5.157667 3.105842 -3.042765 22 8 0 -3.904795 1.209476 -3.051488 23 8 0 -5.763024 5.275814 -2.787931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381279 0.000000 3 C 2.378216 2.727285 0.000000 4 C 1.398712 2.399577 1.370015 0.000000 5 H 1.071499 2.130135 3.339770 2.140181 0.000000 6 H 2.146844 3.363054 2.118215 1.071749 2.463990 7 C 2.835563 2.303790 2.916728 3.126257 3.474401 8 H 3.456669 2.513315 3.573627 3.917610 4.121771 9 C 3.101408 2.996241 2.178594 2.745861 3.861432 10 H 3.936244 3.721482 2.416789 3.387699 4.797297 11 H 3.347826 3.794447 1.074677 2.110967 4.217625 12 H 2.122636 1.073142 3.783359 3.361147 2.441038 13 C 2.893042 2.552990 1.518904 2.495235 3.962312 14 H 3.839672 3.349359 2.160215 3.377750 4.908257 15 H 3.367970 3.196559 2.093478 2.887545 4.378198 16 C 2.523716 1.516553 2.568469 2.930970 3.480307 17 H 3.364471 2.147307 3.282290 3.809468 4.260152 18 H 3.026334 2.118198 3.307959 3.529790 3.866924 19 C 3.308904 3.722274 2.750687 2.798632 3.749033 20 C 2.898341 2.780654 3.728541 3.416909 3.073069 21 O 3.071494 3.502555 3.533284 3.108363 3.160348 22 O 3.500181 3.277391 4.790830 4.316631 3.389816 23 O 4.120719 4.738242 3.216503 3.299582 4.501372 6 7 8 9 10 6 H 0.000000 7 C 3.875787 0.000000 8 H 4.781424 1.062167 0.000000 9 C 3.338987 1.366782 2.188766 0.000000 10 H 3.977942 2.174796 2.656711 1.065296 0.000000 11 H 2.424471 3.631690 4.328902 2.557854 2.483012 12 H 4.231415 2.676845 2.638968 3.703268 4.478583 13 C 3.452415 3.120500 3.323847 2.788106 2.769851 14 H 4.263992 3.310824 3.353927 2.836665 2.428202 15 H 3.729861 4.168148 4.358228 3.806732 3.745612 16 C 4.002253 2.758412 2.645518 3.147837 3.450600 17 H 4.871158 2.660151 2.149258 3.245268 3.409408 18 H 4.560479 3.802156 3.612989 4.214668 4.483763 19 C 2.909372 2.305827 3.326642 1.487828 2.228849 20 C 3.886652 1.472376 2.204619 2.309699 3.307378 21 O 3.207678 2.296158 3.285907 2.304640 3.286244 22 O 4.755971 2.434251 2.804133 3.475634 4.439830 23 O 3.070511 3.466809 4.462446 2.435656 2.828011 11 12 13 14 15 11 H 0.000000 12 H 4.841491 0.000000 13 C 2.217092 3.530647 0.000000 14 H 2.497390 4.230448 1.082211 0.000000 15 H 2.582468 4.154242 1.085212 1.742335 0.000000 16 C 3.536175 2.223425 1.561764 2.195965 2.166486 17 H 4.152092 2.509863 2.195387 2.341086 2.920010 18 H 4.241789 2.598480 2.172888 2.840176 2.264632 19 C 2.895968 4.370387 3.880348 4.111346 4.758839 20 C 4.422593 2.854752 4.279567 4.658527 5.239542 21 O 3.970354 3.857309 4.534081 4.940579 5.417951 22 O 5.556162 2.947137 5.217129 5.642343 6.136568 23 O 2.972944 5.462356 4.533638 4.711404 5.279671 16 17 18 19 20 16 C 0.000000 17 H 1.081584 0.000000 18 H 1.085271 1.734360 0.000000 19 C 4.288386 4.569105 5.292926 0.000000 20 C 3.807376 3.872200 4.736291 2.293890 0.000000 21 O 4.492777 4.764294 5.436360 1.391400 1.401849 22 O 4.463629 4.452170 5.262737 3.417051 1.191654 23 O 5.217602 5.572237 6.180482 1.187522 3.420470 21 22 23 21 O 0.000000 22 O 2.272876 0.000000 23 O 2.267196 4.478569 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802667 -0.567857 1.499840 2 6 0 1.236627 -1.351868 0.448679 3 6 0 1.264082 1.363018 0.190364 4 6 0 0.829373 0.824824 1.372869 5 1 0 0.272302 -1.013002 2.317561 6 1 0 0.305249 1.439056 2.077609 7 6 0 -0.353915 -0.701219 -1.085688 8 1 0 0.083173 -1.371430 -1.784237 9 6 0 -0.342430 0.665374 -1.105276 10 1 0 0.033197 1.282785 -1.887941 11 1 0 1.141016 2.417387 0.022756 12 1 0 1.021428 -2.403184 0.456145 13 6 0 2.393073 0.685189 -0.566601 14 1 0 2.429169 1.018045 -1.595719 15 1 0 3.309865 1.020253 -0.092356 16 6 0 2.332559 -0.873211 -0.483927 17 1 0 2.207816 -1.308939 -1.465968 18 1 0 3.278796 -1.244139 -0.103321 19 6 0 -1.445597 1.139136 -0.226525 20 6 0 -1.455213 -1.154724 -0.220028 21 8 0 -1.992290 0.002494 0.360984 22 8 0 -1.887420 -2.240873 0.011311 23 8 0 -1.826461 2.237278 0.016859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2309240 0.8998060 0.6765248 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9966159975 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999660 0.025602 -0.001236 0.004859 Ang= 2.99 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608768188 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010196351 -0.003666440 0.006863119 2 6 -0.010714622 0.006794724 -0.006768897 3 6 -0.001210465 0.002577982 0.003507034 4 6 0.002510004 -0.002456154 -0.001001343 5 1 0.000870053 -0.000106320 -0.001507769 6 1 -0.000170748 -0.001145017 -0.000597354 7 6 -0.001843306 -0.004526430 -0.001323063 8 1 0.001794148 0.001581967 -0.000293797 9 6 0.002534340 -0.000622560 -0.001976603 10 1 -0.000791306 0.000811505 0.000827044 11 1 0.000117128 -0.000260384 0.000154538 12 1 -0.000309257 -0.000878467 0.001304212 13 6 -0.000448416 -0.000757682 0.000933547 14 1 -0.000222496 -0.000057384 -0.000876568 15 1 0.001144999 0.000334253 0.000454235 16 6 -0.000064941 0.000613492 0.000467979 17 1 -0.000370982 -0.000290740 0.001129107 18 1 -0.001485227 0.000136013 -0.000192881 19 6 0.002901900 -0.005645540 0.003574334 20 6 -0.002899346 0.001313146 -0.002191766 21 8 0.002379818 0.000836169 0.000700423 22 8 -0.000192991 -0.000837201 0.000397607 23 8 -0.003724639 0.006251069 -0.003583139 ------------------------------------------------------------------- Cartesian Forces: Max 0.010714622 RMS 0.002964977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013010573 RMS 0.001429124 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 17 30 34 39 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 --- -0.12354 0.00079 0.00389 0.00914 0.01513 Eigenvalues --- 0.01606 0.01700 0.01935 0.02021 0.02675 Eigenvalues --- 0.03045 0.03274 0.03537 0.03584 0.03844 Eigenvalues --- 0.04018 0.04639 0.04935 0.05148 0.05343 Eigenvalues --- 0.05649 0.06090 0.07138 0.07369 0.09230 Eigenvalues --- 0.09294 0.09658 0.09824 0.10493 0.10937 Eigenvalues --- 0.11573 0.12489 0.13472 0.13730 0.14403 Eigenvalues --- 0.15759 0.17560 0.21281 0.22490 0.26912 Eigenvalues --- 0.28225 0.28758 0.29161 0.29475 0.29636 Eigenvalues --- 0.29879 0.30011 0.30145 0.30300 0.30401 Eigenvalues --- 0.30633 0.30758 0.31622 0.33522 0.36715 Eigenvalues --- 0.37526 0.41152 0.43589 0.46822 0.51142 Eigenvalues --- 0.61961 0.75077 0.90223 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.59491 0.57810 0.21275 -0.16612 -0.16225 R23 R13 A27 D33 D58 1 0.11461 -0.10976 -0.09823 0.09440 0.09243 RFO step: Lambda0=9.433959631D-05 Lambda=-2.62659344D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03870250 RMS(Int)= 0.00064636 Iteration 2 RMS(Cart)= 0.00092061 RMS(Int)= 0.00023452 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00023452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61024 -0.01301 0.00000 -0.02777 -0.02778 2.58246 R2 2.64318 -0.00100 0.00000 -0.00669 -0.00667 2.63652 R3 2.02484 0.00033 0.00000 0.00135 0.00135 2.02618 R4 4.35353 0.00048 0.00000 -0.08938 -0.08951 4.26403 R5 2.02794 0.00034 0.00000 0.00187 0.00187 2.02981 R6 2.86587 0.00087 0.00000 0.00199 0.00212 2.86799 R7 2.58895 0.00098 0.00000 0.00424 0.00427 2.59323 R8 4.11695 0.00200 0.00000 0.05582 0.05586 4.17280 R9 2.03085 -0.00029 0.00000 -0.00109 -0.00109 2.02976 R10 2.87031 -0.00064 0.00000 -0.00209 -0.00212 2.86819 R11 2.02531 0.00011 0.00000 0.00095 0.00095 2.02626 R12 2.00721 0.00098 0.00000 0.00507 0.00507 2.01228 R13 2.58284 0.00084 0.00000 0.00667 0.00655 2.58940 R14 2.78239 0.00127 0.00000 0.01088 0.01090 2.79329 R15 2.01312 0.00061 0.00000 0.00043 0.00043 2.01354 R16 2.81159 0.00008 0.00000 -0.00804 -0.00806 2.80353 R17 2.04508 -0.00022 0.00000 -0.00068 -0.00068 2.04440 R18 2.05075 -0.00013 0.00000 -0.00072 -0.00072 2.05004 R19 2.95131 -0.00123 0.00000 -0.00436 -0.00425 2.94706 R20 2.04390 -0.00056 0.00000 -0.00069 -0.00069 2.04321 R21 2.05087 -0.00003 0.00000 -0.00055 -0.00055 2.05032 R22 2.62937 -0.00079 0.00000 0.00038 0.00037 2.62973 R23 2.24409 0.00793 0.00000 0.00795 0.00795 2.25204 R24 2.64911 -0.00140 0.00000 -0.01392 -0.01394 2.63517 R25 2.25190 0.00056 0.00000 -0.00086 -0.00086 2.25104 A1 2.08297 0.00148 0.00000 -0.00453 -0.00465 2.07832 A2 2.09494 -0.00143 0.00000 0.00053 0.00025 2.09519 A3 2.08562 -0.00013 0.00000 -0.00285 -0.00305 2.08256 A4 1.70080 0.00020 0.00000 0.00403 0.00402 1.70481 A5 2.08032 -0.00067 0.00000 -0.00007 -0.00046 2.07986 A6 2.11282 0.00042 0.00000 -0.00731 -0.00803 2.10479 A7 1.71415 -0.00036 0.00000 0.00003 0.00044 1.71459 A8 1.57100 0.00154 0.00000 0.04899 0.04889 1.61990 A9 2.04698 -0.00017 0.00000 -0.00923 -0.00975 2.03723 A10 1.72494 -0.00212 0.00000 -0.02014 -0.01998 1.70496 A11 2.07567 0.00161 0.00000 0.00620 0.00605 2.08171 A12 2.08368 -0.00137 0.00000 0.00597 0.00552 2.08920 A13 1.70821 -0.00030 0.00000 0.00602 0.00627 1.71448 A14 1.67983 0.00223 0.00000 -0.01650 -0.01684 1.66300 A15 2.03222 -0.00014 0.00000 0.00173 0.00180 2.03402 A16 2.06639 0.00007 0.00000 0.00645 0.00656 2.07295 A17 2.09626 -0.00120 0.00000 -0.00959 -0.00968 2.08658 A18 2.09162 0.00118 0.00000 0.00234 0.00232 2.09394 A19 1.54650 0.00066 0.00000 0.01326 0.01339 1.55989 A20 1.86098 -0.00050 0.00000 0.00457 0.00395 1.86493 A21 1.60864 0.00049 0.00000 0.02570 0.02614 1.63479 A22 2.23701 -0.00100 0.00000 -0.02205 -0.02208 2.21493 A23 2.09452 0.00108 0.00000 0.01759 0.01692 2.11144 A24 1.89935 -0.00024 0.00000 -0.00896 -0.00917 1.89019 A25 1.89426 -0.00074 0.00000 -0.00321 -0.00377 1.89050 A26 1.56212 -0.00032 0.00000 -0.00236 -0.00203 1.56009 A27 1.66447 0.00099 0.00000 -0.00509 -0.00500 1.65946 A28 2.20555 0.00097 0.00000 0.01030 0.01019 2.21574 A29 1.87936 -0.00020 0.00000 0.00526 0.00542 1.88478 A30 2.10694 -0.00075 0.00000 -0.01175 -0.01180 2.09513 A31 1.94062 0.00012 0.00000 -0.00616 -0.00610 1.93452 A32 1.84665 0.00093 0.00000 0.01125 0.01147 1.85811 A33 1.97156 -0.00146 0.00000 -0.00656 -0.00701 1.96455 A34 1.86756 -0.00032 0.00000 -0.00299 -0.00304 1.86452 A35 1.93750 0.00084 0.00000 0.00267 0.00267 1.94017 A36 1.89409 -0.00006 0.00000 0.00260 0.00283 1.89692 A37 1.95573 0.00061 0.00000 0.00555 0.00531 1.96104 A38 1.92608 0.00009 0.00000 0.00287 0.00301 1.92909 A39 1.88234 -0.00042 0.00000 -0.01191 -0.01193 1.87041 A40 1.93735 -0.00017 0.00000 0.00224 0.00203 1.93938 A41 1.90269 -0.00039 0.00000 -0.00459 -0.00427 1.89841 A42 1.85594 0.00023 0.00000 0.00524 0.00522 1.86116 A43 1.85521 -0.00021 0.00000 -0.00194 -0.00211 1.85310 A44 2.28275 0.00066 0.00000 0.00947 0.00943 2.29218 A45 2.14464 -0.00043 0.00000 -0.00678 -0.00682 2.13782 A46 1.85041 -0.00053 0.00000 0.00283 0.00280 1.85320 A47 2.29985 0.00002 0.00000 -0.00570 -0.00571 2.29414 A48 2.13293 0.00050 0.00000 0.00290 0.00289 2.13582 A49 1.92710 0.00126 0.00000 0.00584 0.00581 1.93292 D1 -1.10005 -0.00113 0.00000 -0.02265 -0.02246 -1.12251 D2 -2.91125 -0.00064 0.00000 -0.02511 -0.02529 -2.93654 D3 0.54980 0.00089 0.00000 0.03637 0.03618 0.58598 D4 1.82876 -0.00156 0.00000 -0.05954 -0.05937 1.76939 D5 0.01756 -0.00107 0.00000 -0.06200 -0.06220 -0.04465 D6 -2.80458 0.00045 0.00000 -0.00052 -0.00074 -2.80531 D7 0.02228 -0.00052 0.00000 -0.01995 -0.02009 0.00219 D8 2.90751 -0.00011 0.00000 -0.02304 -0.02313 2.88438 D9 -2.90768 0.00007 0.00000 0.01633 0.01615 -2.89153 D10 -0.02245 0.00048 0.00000 0.01323 0.01311 -0.00934 D11 -3.12123 0.00039 0.00000 0.03769 0.03784 -3.08339 D12 0.89937 0.00132 0.00000 0.05533 0.05554 0.95491 D13 -1.02719 0.00149 0.00000 0.05553 0.05569 -0.97150 D14 -1.00840 -0.00034 0.00000 0.03862 0.03847 -0.96993 D15 3.01220 0.00059 0.00000 0.05626 0.05617 3.06837 D16 1.08564 0.00076 0.00000 0.05646 0.05632 1.14196 D17 1.04397 -0.00029 0.00000 0.03725 0.03721 1.08118 D18 -1.21862 0.00064 0.00000 0.05489 0.05491 -1.16370 D19 3.13801 0.00081 0.00000 0.05509 0.05507 -3.09011 D20 -0.47073 -0.00096 0.00000 -0.05674 -0.05686 -0.52759 D21 -2.63926 -0.00126 0.00000 -0.06581 -0.06567 -2.70493 D22 1.62344 -0.00134 0.00000 -0.06685 -0.06672 1.55671 D23 1.25210 0.00025 0.00000 -0.02285 -0.02336 1.22874 D24 -0.91643 -0.00005 0.00000 -0.03192 -0.03217 -0.94860 D25 -2.93692 -0.00014 0.00000 -0.03296 -0.03323 -2.97014 D26 2.98446 0.00063 0.00000 0.00200 0.00153 2.98599 D27 0.81592 0.00033 0.00000 -0.00707 -0.00728 0.80865 D28 -1.20456 0.00024 0.00000 -0.00810 -0.00833 -1.21289 D29 1.15393 0.00107 0.00000 -0.00842 -0.00869 1.14524 D30 -1.73199 0.00102 0.00000 -0.00353 -0.00383 -1.73583 D31 2.97148 -0.00009 0.00000 -0.01172 -0.01174 2.95974 D32 0.08555 -0.00014 0.00000 -0.00683 -0.00688 0.07868 D33 -0.63242 0.00011 0.00000 0.02170 0.02186 -0.61056 D34 2.76484 0.00006 0.00000 0.02659 0.02672 2.79156 D35 -1.06171 0.00170 0.00000 0.05105 0.05082 -1.01089 D36 2.97871 0.00097 0.00000 0.04169 0.04158 3.02029 D37 0.87008 0.00171 0.00000 0.05399 0.05386 0.92394 D38 3.10892 0.00063 0.00000 0.04812 0.04798 -3.12629 D39 0.86615 -0.00010 0.00000 0.03876 0.03874 0.90489 D40 -1.24248 0.00064 0.00000 0.05106 0.05102 -1.19146 D41 1.05191 0.00036 0.00000 0.04869 0.04854 1.10045 D42 -1.19086 -0.00037 0.00000 0.03933 0.03930 -1.15156 D43 2.98370 0.00037 0.00000 0.05162 0.05158 3.03528 D44 2.83622 -0.00104 0.00000 -0.05304 -0.05310 2.78312 D45 -1.42537 -0.00084 0.00000 -0.05328 -0.05329 -1.47866 D46 0.64439 -0.00113 0.00000 -0.04657 -0.04645 0.59794 D47 1.02417 0.00043 0.00000 -0.02086 -0.02076 1.00341 D48 3.04577 0.00064 0.00000 -0.02110 -0.02096 3.02481 D49 -1.16765 0.00035 0.00000 -0.01440 -0.01412 -1.18178 D50 -0.75648 -0.00038 0.00000 -0.01931 -0.01933 -0.77581 D51 1.26511 -0.00017 0.00000 -0.01955 -0.01952 1.24559 D52 -2.94831 -0.00046 0.00000 -0.01285 -0.01269 -2.96100 D53 0.07842 0.00030 0.00000 -0.04820 -0.04842 0.02999 D54 1.88696 -0.00024 0.00000 -0.04869 -0.04903 1.83794 D55 -1.70436 -0.00044 0.00000 -0.04335 -0.04349 -1.74785 D56 -1.69629 0.00030 0.00000 -0.05982 -0.05941 -1.75569 D57 0.11226 -0.00024 0.00000 -0.06030 -0.06001 0.05225 D58 2.80412 -0.00044 0.00000 -0.05497 -0.05448 2.74965 D59 1.79323 0.00056 0.00000 -0.02096 -0.02105 1.77218 D60 -2.68141 0.00002 0.00000 -0.02144 -0.02165 -2.70306 D61 0.01045 -0.00017 0.00000 -0.01611 -0.01612 -0.00566 D62 1.79246 0.00009 0.00000 0.03599 0.03536 1.82782 D63 -1.35234 -0.00016 0.00000 0.04659 0.04593 -1.30641 D64 -2.92613 0.00118 0.00000 0.06676 0.06729 -2.85884 D65 0.21225 0.00092 0.00000 0.07736 0.07786 0.29011 D66 -0.09924 0.00048 0.00000 0.02293 0.02296 -0.07628 D67 3.03914 0.00023 0.00000 0.03353 0.03353 3.07267 D68 -1.86157 0.00025 0.00000 0.00698 0.00761 -1.85396 D69 1.24309 0.00102 0.00000 0.03028 0.03078 1.27387 D70 0.08289 -0.00022 0.00000 0.00279 0.00287 0.08576 D71 -3.09564 0.00056 0.00000 0.02609 0.02604 -3.06960 D72 2.80511 0.00012 0.00000 0.01421 0.01431 2.81942 D73 -0.37341 0.00089 0.00000 0.03751 0.03748 -0.33594 D74 -0.09856 -0.00010 0.00000 0.05443 0.05429 -0.04427 D75 2.06368 0.00035 0.00000 0.06392 0.06371 2.12739 D76 -2.18082 0.00030 0.00000 0.06884 0.06866 -2.11216 D77 -2.29207 0.00020 0.00000 0.06563 0.06570 -2.22637 D78 -0.12983 0.00065 0.00000 0.07512 0.07511 -0.05471 D79 1.90886 0.00060 0.00000 0.08003 0.08006 1.98893 D80 1.94339 0.00014 0.00000 0.06614 0.06613 2.00953 D81 -2.17755 0.00059 0.00000 0.07563 0.07555 -2.10200 D82 -0.13886 0.00054 0.00000 0.08055 0.08050 -0.05836 D83 -0.14886 0.00036 0.00000 0.01135 0.01144 -0.13742 D84 3.02603 -0.00036 0.00000 -0.01007 -0.00960 3.01643 D85 0.15484 -0.00050 0.00000 -0.02057 -0.02071 0.13413 D86 -2.98392 -0.00028 0.00000 -0.02990 -0.03008 -3.01399 Item Value Threshold Converged? Maximum Force 0.013011 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.212827 0.001800 NO RMS Displacement 0.038558 0.001200 NO Predicted change in Energy=-1.503759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.777678 2.017157 -0.237965 2 6 0 -4.481085 1.769147 0.115417 3 6 0 -5.423737 4.315264 0.277925 4 6 0 -6.265516 3.321622 -0.154769 5 1 0 -6.335440 1.281773 -0.783628 6 1 0 -7.185764 3.574284 -0.643676 7 6 0 -3.488954 2.992461 -1.500328 8 1 0 -2.538763 2.664243 -1.149161 9 6 0 -4.005720 4.258579 -1.413804 10 1 0 -3.521182 5.122775 -1.021730 11 1 0 -5.730889 5.340477 0.186863 12 1 0 -4.046330 0.816537 -0.123907 13 6 0 -4.384680 4.010499 1.341477 14 1 0 -3.589241 4.743545 1.323665 15 1 0 -4.885083 4.113220 2.298507 16 6 0 -3.818174 2.562047 1.226812 17 1 0 -2.744856 2.572698 1.096774 18 1 0 -4.013341 2.036283 2.155612 19 6 0 -5.045882 4.401545 -2.461940 20 6 0 -4.182075 2.282130 -2.595741 21 8 0 -5.172140 3.149527 -3.056114 22 8 0 -4.017418 1.197882 -3.060767 23 8 0 -5.703810 5.337590 -2.795352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366580 0.000000 3 C 2.381746 2.719873 0.000000 4 C 1.395184 2.380625 1.372276 0.000000 5 H 1.072211 2.117652 3.340683 2.135729 0.000000 6 H 2.138213 3.339167 2.122061 1.072252 2.449132 7 C 2.789809 2.256425 2.942002 3.102930 3.397439 8 H 3.426305 2.484546 3.617391 3.912755 4.057042 9 C 3.089725 2.960026 2.208151 2.751315 3.832243 10 H 3.918026 3.668970 2.441494 3.395165 4.767603 11 H 3.350690 3.784377 1.074103 2.116202 4.216682 12 H 2.109992 1.074130 3.781509 3.346819 2.427283 13 C 2.899740 2.556594 1.517782 2.500170 3.970829 14 H 3.828986 3.332010 2.154616 3.371955 4.895524 15 H 3.409384 3.228587 2.100885 2.924173 4.429468 16 C 2.506418 1.517675 2.559685 2.911221 3.466641 17 H 3.359786 2.150173 3.299007 3.810813 4.253786 18 H 2.973628 2.110104 3.272412 3.473076 3.821068 19 C 3.341691 3.727101 2.767143 2.824319 3.769969 20 C 2.859242 2.775417 3.732736 3.373369 2.986879 21 O 3.096918 3.527268 3.540913 3.105301 3.163221 22 O 3.426067 3.260288 4.779400 4.243706 3.250480 23 O 4.191773 4.764600 3.250942 3.369320 4.571175 6 7 8 9 10 6 H 0.000000 7 C 3.839111 0.000000 8 H 4.762175 1.064852 0.000000 9 C 3.342759 1.370250 2.182637 0.000000 10 H 3.996237 2.183651 2.650616 1.065521 0.000000 11 H 2.434316 3.658697 4.374569 2.590144 2.528022 12 H 4.210865 2.634360 2.595751 3.676022 4.430074 13 C 3.460808 3.148743 3.379806 2.792262 2.750915 14 H 4.262931 3.324348 3.397333 2.811118 2.376831 15 H 3.773596 4.199574 4.414880 3.817808 3.728726 16 C 3.982966 2.780456 2.700478 3.144240 3.420742 17 H 4.873808 2.734012 2.257228 3.276426 3.404942 18 H 4.501748 3.815123 3.672906 4.204686 4.456922 19 C 2.927378 2.309597 3.320730 1.483565 2.217902 20 C 3.808198 1.478146 2.222404 2.309638 3.314145 21 O 3.170956 2.297445 3.287346 2.299503 3.279953 22 O 4.639831 2.436136 2.826813 3.475700 4.450698 23 O 3.152006 3.475960 4.458054 2.440584 2.820593 11 12 13 14 15 11 H 0.000000 12 H 4.837391 0.000000 13 C 2.216811 3.530329 0.000000 14 H 2.497059 4.210201 1.081849 0.000000 15 H 2.584683 4.176089 1.084832 1.739779 0.000000 16 C 3.529822 2.218851 1.559516 2.195615 2.166325 17 H 4.171922 2.503597 2.194578 2.340308 2.897920 18 H 4.212320 2.585551 2.167542 2.863785 2.256994 19 C 2.892575 4.395200 3.880218 4.070574 4.771880 20 C 4.415337 2.876865 4.304648 4.666022 5.272644 21 O 3.953400 3.912561 4.549745 4.922289 5.448218 22 O 5.535718 2.961656 5.236931 5.654937 6.162293 23 O 2.982340 5.506703 4.540334 4.668040 5.302527 16 17 18 19 20 16 C 0.000000 17 H 1.081219 0.000000 18 H 1.084983 1.737220 0.000000 19 C 4.300920 4.615609 5.289839 0.000000 20 C 3.850025 3.972996 4.760701 2.292593 0.000000 21 O 4.530101 4.844679 5.453826 1.391594 1.394471 22 O 4.503773 4.560118 5.283327 3.417570 1.191199 23 O 5.238040 5.616821 6.186142 1.191727 3.419263 21 22 23 21 O 0.000000 22 O 2.267669 0.000000 23 O 2.266780 4.477895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810068 -0.658577 1.449427 2 6 0 1.249880 -1.355103 0.359033 3 6 0 1.258842 1.363409 0.273464 4 6 0 0.814304 0.736047 1.410100 5 1 0 0.260130 -1.160439 2.221008 6 1 0 0.261752 1.287517 2.145145 7 6 0 -0.348512 -0.690262 -1.088234 8 1 0 0.071311 -1.330827 -1.828055 9 6 0 -0.341242 0.679967 -1.086158 10 1 0 0.046214 1.319615 -1.845146 11 1 0 1.110702 2.421763 0.165584 12 1 0 1.073387 -2.413394 0.307786 13 6 0 2.393702 0.752285 -0.527962 14 1 0 2.395962 1.130042 -1.541714 15 1 0 3.314346 1.090768 -0.064602 16 6 0 2.368260 -0.806898 -0.508166 17 1 0 2.302653 -1.208190 -1.510012 18 1 0 3.302907 -1.166052 -0.090276 19 6 0 -1.454660 1.142767 -0.221819 20 6 0 -1.455896 -1.149825 -0.223699 21 8 0 -2.007477 -0.001948 0.344355 22 8 0 -1.868764 -2.241324 0.015306 23 8 0 -1.862240 2.236565 0.018385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386401 0.8954165 0.6726027 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9641567143 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.014546 0.001345 -0.004617 Ang= -1.76 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610162628 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002865261 -0.000776628 -0.000534401 2 6 0.003597562 -0.000326841 0.000171571 3 6 -0.001358697 -0.000712259 0.000313221 4 6 0.000172855 0.001956927 0.000044071 5 1 0.000173028 -0.000136351 -0.000088157 6 1 -0.000189739 -0.000150765 0.000364358 7 6 -0.001112351 0.000683463 0.001148915 8 1 -0.000197887 -0.000309073 -0.000709835 9 6 0.001304282 0.000758373 -0.001405693 10 1 0.000142762 -0.000249325 0.000831834 11 1 -0.000252306 -0.000156899 -0.000196882 12 1 0.000053464 0.000051894 0.000436116 13 6 -0.000263765 0.000235671 -0.000123566 14 1 0.000105204 -0.000082076 -0.000484697 15 1 0.000300041 0.000244833 0.000249700 16 6 0.000017337 -0.000235017 0.000024240 17 1 0.000184736 -0.000036277 0.000256291 18 1 -0.000372735 -0.000171529 -0.000127206 19 6 -0.000208474 0.000287335 -0.000183566 20 6 0.000634117 0.000279388 -0.000053548 21 8 -0.000598661 -0.000112417 0.000307787 22 8 0.000306327 -0.001418265 -0.000509921 23 8 0.000428161 0.000375836 0.000269366 ------------------------------------------------------------------- Cartesian Forces: Max 0.003597562 RMS 0.000785452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002798905 RMS 0.000357596 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 29 30 32 33 34 36 37 38 39 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12192 -0.00011 0.00481 0.01158 0.01435 Eigenvalues --- 0.01606 0.01708 0.01990 0.02080 0.02665 Eigenvalues --- 0.03065 0.03270 0.03544 0.03585 0.03818 Eigenvalues --- 0.04064 0.04661 0.04997 0.05166 0.05436 Eigenvalues --- 0.05653 0.06106 0.07173 0.07421 0.09244 Eigenvalues --- 0.09303 0.09675 0.09829 0.10599 0.11002 Eigenvalues --- 0.11653 0.12591 0.13463 0.13712 0.14443 Eigenvalues --- 0.15787 0.17600 0.21301 0.22526 0.27012 Eigenvalues --- 0.28231 0.28759 0.29250 0.29536 0.29655 Eigenvalues --- 0.29904 0.30017 0.30155 0.30316 0.30402 Eigenvalues --- 0.30638 0.30819 0.31682 0.33620 0.36742 Eigenvalues --- 0.37850 0.41351 0.43613 0.46912 0.51166 Eigenvalues --- 0.62046 0.75096 0.90322 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 -0.58935 -0.58338 -0.21240 0.16671 0.16438 R23 R13 D33 A27 D58 1 -0.11345 0.11000 -0.09859 0.09500 -0.09398 RFO step: Lambda0=1.969630387D-06 Lambda=-7.85325225D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06997423 RMS(Int)= 0.01260014 Iteration 2 RMS(Cart)= 0.01095969 RMS(Int)= 0.00120062 Iteration 3 RMS(Cart)= 0.00016947 RMS(Int)= 0.00118862 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00118862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58246 0.00280 0.00000 0.03762 0.03790 2.62036 R2 2.63652 0.00120 0.00000 0.00737 0.00791 2.64443 R3 2.02618 0.00005 0.00000 0.00088 0.00088 2.02707 R4 4.26403 0.00001 0.00000 -0.10200 -0.10202 4.16201 R5 2.02981 -0.00012 0.00000 -0.00177 -0.00177 2.02804 R6 2.86799 -0.00033 0.00000 -0.00353 -0.00374 2.86425 R7 2.59323 -0.00051 0.00000 -0.00697 -0.00672 2.58650 R8 4.17280 0.00082 0.00000 0.06957 0.06953 4.24233 R9 2.02976 -0.00006 0.00000 -0.00112 -0.00112 2.02864 R10 2.86819 0.00015 0.00000 0.00367 0.00356 2.87175 R11 2.02626 -0.00004 0.00000 0.00003 0.00003 2.02629 R12 2.01228 -0.00032 0.00000 -0.00204 -0.00204 2.01024 R13 2.58940 0.00006 0.00000 0.00003 -0.00069 2.58870 R14 2.79329 0.00038 0.00000 0.00428 0.00411 2.79740 R15 2.01354 0.00017 0.00000 0.00098 0.00098 2.01452 R16 2.80353 -0.00031 0.00000 -0.01186 -0.01208 2.79145 R17 2.04440 0.00003 0.00000 0.00002 0.00002 2.04442 R18 2.05004 0.00011 0.00000 0.00106 0.00106 2.05109 R19 2.94706 0.00033 0.00000 0.00603 0.00557 2.95263 R20 2.04321 0.00015 0.00000 0.00233 0.00233 2.04554 R21 2.05032 0.00004 0.00000 0.00083 0.00083 2.05115 R22 2.62973 0.00059 0.00000 0.00862 0.00909 2.63882 R23 2.25204 -0.00002 0.00000 -0.00024 -0.00024 2.25180 R24 2.63517 0.00074 0.00000 0.00456 0.00508 2.64025 R25 2.25104 0.00153 0.00000 0.00611 0.00611 2.25715 A1 2.07832 -0.00047 0.00000 -0.00994 -0.01145 2.06686 A2 2.09519 0.00003 0.00000 -0.00756 -0.00691 2.08828 A3 2.08256 0.00041 0.00000 0.01295 0.01364 2.09620 A4 1.70481 0.00012 0.00000 0.02297 0.02440 1.72921 A5 2.07986 0.00013 0.00000 -0.00240 -0.00287 2.07698 A6 2.10479 -0.00017 0.00000 -0.02994 -0.03292 2.07187 A7 1.71459 0.00015 0.00000 0.00792 0.00781 1.72241 A8 1.61990 -0.00013 0.00000 0.03944 0.03881 1.65871 A9 2.03723 -0.00002 0.00000 0.00608 0.00661 2.04384 A10 1.70496 0.00055 0.00000 0.00068 0.00221 1.70718 A11 2.08171 -0.00028 0.00000 -0.00259 -0.00251 2.07921 A12 2.08920 0.00026 0.00000 0.03307 0.03044 2.11964 A13 1.71448 0.00010 0.00000 0.01445 0.01414 1.72862 A14 1.66300 -0.00069 0.00000 -0.06379 -0.06442 1.59858 A15 2.03402 0.00003 0.00000 -0.01031 -0.00915 2.02487 A16 2.07295 -0.00002 0.00000 0.00500 0.00357 2.07652 A17 2.08658 -0.00009 0.00000 -0.00664 -0.00582 2.08075 A18 2.09394 0.00014 0.00000 0.00234 0.00301 2.09696 A19 1.55989 -0.00025 0.00000 0.00703 0.00689 1.56679 A20 1.86493 0.00022 0.00000 0.03786 0.03705 1.90198 A21 1.63479 0.00015 0.00000 -0.01712 -0.01669 1.61810 A22 2.21493 0.00005 0.00000 0.00615 0.00508 2.22001 A23 2.11144 -0.00036 0.00000 -0.02321 -0.02293 2.08851 A24 1.89019 0.00026 0.00000 0.00419 0.00438 1.89456 A25 1.89050 0.00001 0.00000 -0.03389 -0.03490 1.85560 A26 1.56009 0.00008 0.00000 -0.00480 -0.00496 1.55513 A27 1.65946 -0.00026 0.00000 0.02918 0.03000 1.68946 A28 2.21574 -0.00020 0.00000 -0.00509 -0.00580 2.20995 A29 1.88478 0.00016 0.00000 0.00199 0.00236 1.88714 A30 2.09513 0.00011 0.00000 0.00945 0.00968 2.10481 A31 1.93452 -0.00012 0.00000 -0.01727 -0.01488 1.91964 A32 1.85811 -0.00012 0.00000 0.02195 0.02403 1.88215 A33 1.96455 0.00043 0.00000 0.00274 -0.00472 1.95982 A34 1.86452 0.00008 0.00000 -0.00459 -0.00560 1.85892 A35 1.94017 -0.00026 0.00000 -0.00388 -0.00192 1.93825 A36 1.89692 -0.00002 0.00000 0.00228 0.00439 1.90130 A37 1.96104 -0.00007 0.00000 0.00429 -0.00328 1.95775 A38 1.92909 -0.00003 0.00000 0.00732 0.00979 1.93888 A39 1.87041 -0.00001 0.00000 -0.01833 -0.01617 1.85424 A40 1.93938 0.00004 0.00000 -0.00347 -0.00102 1.93836 A41 1.89841 0.00006 0.00000 0.00221 0.00408 1.90249 A42 1.86116 0.00002 0.00000 0.00753 0.00641 1.86757 A43 1.85310 -0.00005 0.00000 -0.00010 -0.00068 1.85242 A44 2.29218 -0.00064 0.00000 -0.00801 -0.00774 2.28444 A45 2.13782 0.00069 0.00000 0.00820 0.00848 2.14630 A46 1.85320 -0.00046 0.00000 -0.00853 -0.00902 1.84418 A47 2.29414 0.00008 0.00000 0.00019 0.00040 2.29454 A48 2.13582 0.00038 0.00000 0.00825 0.00845 2.14427 A49 1.93292 0.00006 0.00000 0.00201 0.00221 1.93513 D1 -1.12251 0.00020 0.00000 -0.00787 -0.00746 -1.12997 D2 -2.93654 -0.00009 0.00000 -0.03052 -0.03080 -2.96735 D3 0.58598 0.00008 0.00000 0.04636 0.04486 0.63084 D4 1.76939 0.00014 0.00000 -0.02659 -0.02578 1.74360 D5 -0.04465 -0.00014 0.00000 -0.04923 -0.04913 -0.09377 D6 -2.80531 0.00002 0.00000 0.02764 0.02654 -2.77877 D7 0.00219 -0.00005 0.00000 0.02110 0.02104 0.02323 D8 2.88438 0.00009 0.00000 0.02448 0.02473 2.90912 D9 -2.89153 0.00006 0.00000 0.04262 0.04244 -2.84909 D10 -0.00934 0.00020 0.00000 0.04600 0.04614 0.03680 D11 -3.08339 0.00009 0.00000 -0.02942 -0.02956 -3.11295 D12 0.95491 0.00008 0.00000 -0.04730 -0.04727 0.90764 D13 -0.97150 -0.00029 0.00000 -0.05265 -0.05252 -1.02402 D14 -0.96993 0.00029 0.00000 -0.02423 -0.02408 -0.99402 D15 3.06837 0.00027 0.00000 -0.04211 -0.04180 3.02657 D16 1.14196 -0.00009 0.00000 -0.04746 -0.04704 1.09492 D17 1.08118 0.00026 0.00000 -0.00955 -0.00814 1.07304 D18 -1.16370 0.00025 0.00000 -0.02743 -0.02586 -1.18956 D19 -3.09011 -0.00011 0.00000 -0.03278 -0.03110 -3.12121 D20 -0.52759 -0.00009 0.00000 -0.17746 -0.17689 -0.70448 D21 -2.70493 -0.00006 0.00000 -0.18165 -0.18057 -2.88551 D22 1.55671 -0.00006 0.00000 -0.18407 -0.18408 1.37263 D23 1.22874 -0.00006 0.00000 -0.13125 -0.13154 1.09719 D24 -0.94860 -0.00003 0.00000 -0.13544 -0.13522 -1.08383 D25 -2.97014 -0.00003 0.00000 -0.13786 -0.13873 -3.10888 D26 2.98599 0.00004 0.00000 -0.10085 -0.10087 2.88512 D27 0.80865 0.00007 0.00000 -0.10504 -0.10455 0.70410 D28 -1.21289 0.00007 0.00000 -0.10747 -0.10806 -1.32095 D29 1.14524 -0.00032 0.00000 -0.02868 -0.02878 1.11646 D30 -1.73583 -0.00042 0.00000 -0.03070 -0.03117 -1.76700 D31 2.95974 0.00006 0.00000 -0.01194 -0.01144 2.94830 D32 0.07868 -0.00004 0.00000 -0.01396 -0.01384 0.06484 D33 -0.61056 0.00009 0.00000 0.03792 0.03917 -0.57139 D34 2.79156 -0.00001 0.00000 0.03589 0.03678 2.82834 D35 -1.01089 -0.00007 0.00000 -0.03894 -0.03867 -1.04956 D36 3.02029 0.00011 0.00000 -0.02280 -0.02243 2.99786 D37 0.92394 0.00001 0.00000 -0.03298 -0.03299 0.89096 D38 -3.12629 0.00006 0.00000 -0.03996 -0.04019 3.11671 D39 0.90489 0.00024 0.00000 -0.02382 -0.02395 0.88094 D40 -1.19146 0.00013 0.00000 -0.03400 -0.03450 -1.22596 D41 1.10045 0.00015 0.00000 -0.01845 -0.01989 1.08056 D42 -1.15156 0.00033 0.00000 -0.00230 -0.00366 -1.15522 D43 3.03528 0.00023 0.00000 -0.01248 -0.01421 3.02107 D44 2.78312 0.00006 0.00000 -0.18483 -0.18569 2.59743 D45 -1.47866 0.00003 0.00000 -0.18671 -0.18661 -1.66527 D46 0.59794 0.00017 0.00000 -0.16836 -0.16839 0.42955 D47 1.00341 -0.00022 0.00000 -0.15430 -0.15413 0.84928 D48 3.02481 -0.00026 0.00000 -0.15618 -0.15504 2.86977 D49 -1.18178 -0.00011 0.00000 -0.13783 -0.13682 -1.31860 D50 -0.77581 0.00002 0.00000 -0.13483 -0.13536 -0.91117 D51 1.24559 -0.00002 0.00000 -0.13671 -0.13627 1.10932 D52 -2.96100 0.00013 0.00000 -0.11836 -0.11806 -3.07905 D53 0.02999 -0.00045 0.00000 0.04725 0.04736 0.07736 D54 1.83794 -0.00043 0.00000 0.00914 0.00877 1.84670 D55 -1.74785 -0.00023 0.00000 0.02715 0.02682 -1.72103 D56 -1.75569 -0.00033 0.00000 0.00333 0.00374 -1.75195 D57 0.05225 -0.00031 0.00000 -0.03478 -0.03486 0.01740 D58 2.74965 -0.00010 0.00000 -0.01677 -0.01680 2.73285 D59 1.77218 -0.00010 0.00000 0.04438 0.04490 1.81708 D60 -2.70306 -0.00008 0.00000 0.00627 0.00630 -2.69675 D61 -0.00566 0.00012 0.00000 0.02428 0.02436 0.01870 D62 1.82782 0.00012 0.00000 0.01268 0.01213 1.83995 D63 -1.30641 0.00023 0.00000 0.02645 0.02594 -1.28048 D64 -2.85884 -0.00011 0.00000 0.00873 0.00874 -2.85010 D65 0.29011 0.00000 0.00000 0.02250 0.02255 0.31266 D66 -0.07628 -0.00022 0.00000 -0.02218 -0.02203 -0.09831 D67 3.07267 -0.00011 0.00000 -0.00842 -0.00822 3.06445 D68 -1.85396 0.00008 0.00000 0.00713 0.00768 -1.84628 D69 1.27387 0.00007 0.00000 0.01477 0.01525 1.28912 D70 0.08576 0.00003 0.00000 -0.01769 -0.01776 0.06799 D71 -3.06960 0.00002 0.00000 -0.01005 -0.01019 -3.07979 D72 2.81942 0.00013 0.00000 -0.00535 -0.00550 2.81392 D73 -0.33594 0.00012 0.00000 0.00229 0.00207 -0.33387 D74 -0.04427 0.00020 0.00000 0.22508 0.22493 0.18065 D75 2.12739 0.00014 0.00000 0.23527 0.23457 2.36196 D76 -2.11216 0.00022 0.00000 0.24377 0.24430 -1.86786 D77 -2.22637 0.00024 0.00000 0.24889 0.24951 -1.97687 D78 -0.05471 0.00017 0.00000 0.25909 0.25915 0.20444 D79 1.98893 0.00025 0.00000 0.26759 0.26888 2.25781 D80 2.00953 0.00031 0.00000 0.25536 0.25478 2.26430 D81 -2.10200 0.00024 0.00000 0.26555 0.26442 -1.83757 D82 -0.05836 0.00032 0.00000 0.27405 0.27415 0.21579 D83 -0.13742 -0.00019 0.00000 0.00305 0.00320 -0.13422 D84 3.01643 -0.00017 0.00000 -0.00360 -0.00347 3.01295 D85 0.13413 0.00023 0.00000 0.01062 0.01042 0.14455 D86 -3.01399 0.00013 0.00000 -0.00163 -0.00193 -3.01593 Item Value Threshold Converged? Maximum Force 0.002799 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.397162 0.001800 NO RMS Displacement 0.076432 0.001200 NO Predicted change in Energy=-7.869381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.788681 2.015250 -0.260737 2 6 0 -4.462228 1.780354 0.068052 3 6 0 -5.453357 4.303544 0.321185 4 6 0 -6.291705 3.312750 -0.113430 5 1 0 -6.327549 1.292006 -0.841406 6 1 0 -7.234958 3.562078 -0.558255 7 6 0 -3.497136 3.030625 -1.466928 8 1 0 -2.542854 2.725586 -1.109279 9 6 0 -4.035774 4.289276 -1.419511 10 1 0 -3.571728 5.165191 -1.027244 11 1 0 -5.778617 5.325078 0.265525 12 1 0 -4.021246 0.836779 -0.190685 13 6 0 -4.324669 4.015617 1.297168 14 1 0 -3.496631 4.687210 1.113496 15 1 0 -4.685067 4.236545 2.296858 16 6 0 -3.860647 2.524612 1.243434 17 1 0 -2.780556 2.453329 1.238036 18 1 0 -4.207999 2.013940 2.136014 19 6 0 -5.059463 4.391272 -2.479555 20 6 0 -4.136262 2.286303 -2.575467 21 8 0 -5.141756 3.125132 -3.062706 22 8 0 -3.929564 1.196847 -3.019349 23 8 0 -5.729310 5.311961 -2.831045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386635 0.000000 3 C 2.384821 2.722665 0.000000 4 C 1.399371 2.393358 1.368719 0.000000 5 H 1.072677 2.131906 3.344427 2.148171 0.000000 6 H 2.138437 3.354823 2.120682 1.072269 2.461055 7 C 2.781557 2.202440 2.940148 3.117878 3.380135 8 H 3.429284 2.442041 3.606551 3.923055 4.055962 9 C 3.096229 2.947778 2.244942 2.783644 3.817075 10 H 3.927409 3.667395 2.470066 3.415388 4.757168 11 H 3.351420 3.786416 1.073510 2.111002 4.218091 12 H 2.125447 1.073193 3.785685 3.360265 2.439202 13 C 2.927776 2.554613 1.519665 2.520524 4.000385 14 H 3.779071 3.236532 2.145631 3.347675 4.833544 15 H 3.562782 3.324170 2.120859 3.040423 4.606165 16 C 2.497858 1.515698 2.559662 2.893490 3.457091 17 H 3.389256 2.156334 3.377541 3.859176 4.272460 18 H 2.871058 2.096583 3.175973 3.329975 3.725414 19 C 3.331725 3.696469 2.829663 2.877530 3.727871 20 C 2.856909 2.711168 3.767571 3.429454 2.966030 21 O 3.082431 3.474455 3.596731 3.171090 3.114584 22 O 3.425790 3.186888 4.809645 4.301293 3.240807 23 O 4.180707 4.741572 3.321086 3.420317 4.525107 6 7 8 9 10 6 H 0.000000 7 C 3.883225 0.000000 8 H 4.797832 1.063774 0.000000 9 C 3.391954 1.369884 2.184074 0.000000 10 H 4.026063 2.180655 2.648959 1.066039 0.000000 11 H 2.430579 3.670294 4.372369 2.636234 2.562650 12 H 4.229694 2.591611 2.568472 3.664691 4.431371 13 C 3.481103 3.048811 3.260373 2.745668 2.700247 14 H 4.246854 3.066409 3.114224 2.620144 2.194738 15 H 3.886969 4.126925 4.298121 3.773031 3.626509 16 C 3.963382 2.781052 2.704113 3.199372 3.494583 17 H 4.929269 2.857199 2.374977 3.465376 3.621001 18 H 4.338006 3.810533 3.716326 4.224757 4.510147 19 C 3.018565 2.306001 3.314436 1.477172 2.218449 20 C 3.911350 1.480323 2.209440 2.314785 3.317180 21 O 3.293128 2.293516 3.275638 2.297502 3.281758 22 O 4.751519 2.441259 2.812183 3.483372 4.454692 23 O 3.239543 3.471009 4.450541 2.430304 2.816097 11 12 13 14 15 11 H 0.000000 12 H 4.841622 0.000000 13 C 2.212000 3.522894 0.000000 14 H 2.516623 4.099015 1.081859 0.000000 15 H 2.550897 4.264614 1.085392 1.736613 0.000000 16 C 3.532354 2.220646 1.562465 2.196866 2.172576 17 H 4.263930 2.488732 2.197391 2.349148 2.815693 18 H 4.114511 2.614213 2.173472 2.949230 2.278911 19 C 2.987414 4.353302 3.865835 3.929382 4.793562 20 C 4.472440 2.793123 4.245389 4.447688 5.276759 21 O 4.040108 3.839350 4.524279 4.752598 5.492607 22 O 5.590321 2.852963 5.170483 5.426829 6.170301 23 O 3.096991 5.469574 4.549250 4.575432 5.342505 16 17 18 19 20 16 C 0.000000 17 H 1.082455 0.000000 18 H 1.085421 1.742706 0.000000 19 C 4.333847 4.771743 5.261195 0.000000 20 C 3.836243 4.050758 4.719892 2.300520 0.000000 21 O 4.532627 4.952068 5.397531 1.396404 1.397160 22 O 4.465314 4.585226 5.227134 3.431093 1.194433 23 O 5.278503 5.781380 6.153292 1.191599 3.428954 21 22 23 21 O 0.000000 22 O 2.278064 0.000000 23 O 2.276204 4.495409 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800878 -0.619320 1.469245 2 6 0 1.211909 -1.336887 0.356183 3 6 0 1.294681 1.383217 0.272010 4 6 0 0.860900 0.777910 1.420413 5 1 0 0.225473 -1.106780 2.232087 6 1 0 0.354355 1.350176 2.172533 7 6 0 -0.323891 -0.669154 -1.074270 8 1 0 0.098854 -1.302395 -1.817176 9 6 0 -0.363666 0.700146 -1.078200 10 1 0 0.012738 1.345074 -1.839007 11 1 0 1.174593 2.444422 0.163167 12 1 0 1.021131 -2.392293 0.317906 13 6 0 2.342912 0.736258 -0.617956 14 1 0 2.174050 1.013632 -1.649929 15 1 0 3.310288 1.144610 -0.343164 16 6 0 2.382973 -0.817018 -0.453562 17 1 0 2.439733 -1.308715 -1.416226 18 1 0 3.277766 -1.091308 0.096209 19 6 0 -1.481496 1.129889 -0.213438 20 6 0 -1.430325 -1.170016 -0.227927 21 8 0 -2.009598 -0.035494 0.345970 22 8 0 -1.811860 -2.278542 0.000702 23 8 0 -1.910822 2.215715 0.024404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2298909 0.8964852 0.6730076 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2121773079 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.004501 -0.002200 -0.004746 Ang= 0.79 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609283075 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012500009 0.001506288 0.001101310 2 6 -0.013270178 0.002880322 -0.001806980 3 6 0.004693357 0.002975083 -0.000651959 4 6 0.000297840 -0.008067425 -0.002145410 5 1 -0.001076064 0.000715866 0.001178415 6 1 -0.000021327 0.000629250 0.000430492 7 6 0.001128751 -0.005398913 -0.000099300 8 1 0.001776608 0.000969147 0.000663360 9 6 0.000453285 0.000801351 0.001965554 10 1 -0.001353289 -0.000524693 -0.000227459 11 1 -0.000239957 0.000441151 -0.000380229 12 1 0.000399463 -0.000103398 -0.000694682 13 6 0.000635018 -0.001604936 0.001284007 14 1 -0.000042515 -0.000332470 0.001368952 15 1 -0.000789329 -0.000867775 -0.000433059 16 6 -0.000795117 0.001691280 0.000849074 17 1 -0.000570385 0.000495077 -0.000427019 18 1 0.000513318 0.000981981 0.000514566 19 6 0.000946764 -0.000307990 0.000527607 20 6 -0.002006568 -0.000261994 -0.001625452 21 8 -0.000867840 -0.000718807 -0.001039038 22 8 -0.001226729 0.005581450 0.001264510 23 8 -0.001085114 -0.001479844 -0.001617261 ------------------------------------------------------------------- Cartesian Forces: Max 0.013270178 RMS 0.002849433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011608753 RMS 0.001421551 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 31 32 35 42 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12084 0.00038 0.00388 0.00817 0.01282 Eigenvalues --- 0.01585 0.01649 0.01983 0.02210 0.02665 Eigenvalues --- 0.03088 0.03316 0.03528 0.03593 0.03817 Eigenvalues --- 0.04065 0.04672 0.05028 0.05187 0.05587 Eigenvalues --- 0.05692 0.06072 0.07192 0.07432 0.09189 Eigenvalues --- 0.09273 0.09587 0.09830 0.10678 0.11043 Eigenvalues --- 0.11798 0.12710 0.13554 0.13717 0.14453 Eigenvalues --- 0.15761 0.17578 0.21223 0.22473 0.27045 Eigenvalues --- 0.28188 0.28756 0.29301 0.29564 0.29664 Eigenvalues --- 0.29937 0.30030 0.30149 0.30327 0.30390 Eigenvalues --- 0.30641 0.30840 0.31754 0.33761 0.36626 Eigenvalues --- 0.38596 0.41652 0.43849 0.46542 0.51131 Eigenvalues --- 0.61994 0.75130 0.90369 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.59796 0.57317 0.21161 -0.16389 -0.16306 R23 R13 D58 D33 A27 1 0.11345 -0.11057 0.10033 0.09834 -0.09685 RFO step: Lambda0=1.264934728D-05 Lambda=-1.69932222D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02996549 RMS(Int)= 0.00067395 Iteration 2 RMS(Cart)= 0.00080377 RMS(Int)= 0.00017191 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62036 -0.01161 0.00000 -0.03204 -0.03196 2.58840 R2 2.64443 -0.00450 0.00000 -0.00892 -0.00879 2.63564 R3 2.02707 -0.00058 0.00000 -0.00126 -0.00126 2.02581 R4 4.16201 0.00004 0.00000 0.04399 0.04399 4.20599 R5 2.02804 0.00042 0.00000 0.00167 0.00167 2.02971 R6 2.86425 0.00182 0.00000 0.00417 0.00414 2.86840 R7 2.58650 0.00196 0.00000 0.00748 0.00752 2.59403 R8 4.24233 -0.00206 0.00000 -0.02863 -0.02864 4.21369 R9 2.02864 0.00051 0.00000 0.00108 0.00108 2.02972 R10 2.87175 -0.00017 0.00000 -0.00150 -0.00154 2.87021 R11 2.02629 -0.00001 0.00000 -0.00048 -0.00048 2.02582 R12 2.01024 0.00154 0.00000 0.00375 0.00375 2.01399 R13 2.58870 0.00055 0.00000 0.00332 0.00319 2.59190 R14 2.79740 0.00049 0.00000 0.00138 0.00136 2.79876 R15 2.01452 -0.00110 0.00000 -0.00222 -0.00222 2.01230 R16 2.79145 0.00228 0.00000 0.00826 0.00823 2.79968 R17 2.04442 -0.00047 0.00000 -0.00059 -0.00059 2.04383 R18 2.05109 -0.00031 0.00000 -0.00097 -0.00097 2.05012 R19 2.95263 -0.00270 0.00000 -0.00662 -0.00671 2.94592 R20 2.04554 -0.00060 0.00000 -0.00166 -0.00166 2.04388 R21 2.05115 -0.00020 0.00000 -0.00098 -0.00098 2.05017 R22 2.63882 -0.00150 0.00000 -0.00669 -0.00662 2.63220 R23 2.25180 -0.00006 0.00000 0.00048 0.00048 2.25227 R24 2.64025 -0.00188 0.00000 -0.00533 -0.00525 2.63500 R25 2.25715 -0.00577 0.00000 -0.00465 -0.00465 2.25250 A1 2.06686 0.00198 0.00000 0.00601 0.00577 2.07264 A2 2.08828 0.00029 0.00000 0.01007 0.01014 2.09842 A3 2.09620 -0.00204 0.00000 -0.01129 -0.01131 2.08489 A4 1.72921 -0.00047 0.00000 -0.01143 -0.01126 1.71795 A5 2.07698 -0.00047 0.00000 0.00218 0.00211 2.07909 A6 2.07187 0.00023 0.00000 0.01311 0.01270 2.08457 A7 1.72241 -0.00054 0.00000 -0.00623 -0.00627 1.71614 A8 1.65871 0.00120 0.00000 -0.00857 -0.00857 1.65014 A9 2.04384 0.00017 0.00000 -0.00352 -0.00345 2.04039 A10 1.70718 -0.00203 0.00000 -0.00624 -0.00597 1.70121 A11 2.07921 0.00098 0.00000 -0.00029 -0.00030 2.07891 A12 2.11964 -0.00149 0.00000 -0.01482 -0.01515 2.10449 A13 1.72862 -0.00044 0.00000 -0.00540 -0.00557 1.72305 A14 1.59858 0.00289 0.00000 0.03221 0.03213 1.63071 A15 2.02487 0.00036 0.00000 0.00768 0.00777 2.03264 A16 2.07652 -0.00001 0.00000 0.00080 0.00058 2.07710 A17 2.08075 0.00067 0.00000 0.00756 0.00768 2.08844 A18 2.09696 -0.00060 0.00000 -0.00641 -0.00636 2.09060 A19 1.56679 0.00095 0.00000 0.00507 0.00495 1.57174 A20 1.90198 -0.00076 0.00000 -0.01770 -0.01778 1.88419 A21 1.61810 0.00057 0.00000 0.01069 0.01062 1.62872 A22 2.22001 -0.00033 0.00000 -0.00710 -0.00720 2.21281 A23 2.08851 0.00162 0.00000 0.01709 0.01710 2.10561 A24 1.89456 -0.00150 0.00000 -0.00752 -0.00745 1.88711 A25 1.85560 -0.00044 0.00000 0.01513 0.01500 1.87060 A26 1.55513 -0.00053 0.00000 -0.00431 -0.00441 1.55072 A27 1.68946 0.00084 0.00000 -0.01630 -0.01617 1.67330 A28 2.20995 0.00086 0.00000 0.00615 0.00611 2.21606 A29 1.88714 -0.00071 0.00000 0.00081 0.00087 1.88801 A30 2.10481 -0.00004 0.00000 -0.00535 -0.00539 2.09942 A31 1.91964 0.00062 0.00000 0.00707 0.00742 1.92706 A32 1.88215 0.00059 0.00000 -0.01017 -0.00987 1.87228 A33 1.95982 -0.00138 0.00000 0.00201 0.00093 1.96075 A34 1.85892 -0.00017 0.00000 0.00323 0.00309 1.86201 A35 1.93825 0.00042 0.00000 -0.00098 -0.00066 1.93759 A36 1.90130 -0.00001 0.00000 -0.00149 -0.00123 1.90007 A37 1.95775 0.00047 0.00000 0.00593 0.00490 1.96266 A38 1.93888 0.00046 0.00000 -0.00382 -0.00348 1.93540 A39 1.85424 -0.00001 0.00000 0.00527 0.00557 1.85981 A40 1.93836 -0.00064 0.00000 -0.00230 -0.00191 1.93645 A41 1.90249 -0.00041 0.00000 -0.00413 -0.00396 1.89853 A42 1.86757 0.00014 0.00000 -0.00099 -0.00115 1.86642 A43 1.85242 0.00100 0.00000 0.00039 0.00030 1.85272 A44 2.28444 0.00225 0.00000 0.00874 0.00879 2.29323 A45 2.14630 -0.00325 0.00000 -0.00915 -0.00910 2.13720 A46 1.84418 0.00232 0.00000 0.00809 0.00801 1.85219 A47 2.29454 -0.00026 0.00000 0.00089 0.00092 2.29546 A48 2.14427 -0.00206 0.00000 -0.00883 -0.00881 2.13546 A49 1.93513 -0.00111 0.00000 -0.00110 -0.00107 1.93406 D1 -1.12997 -0.00111 0.00000 -0.00219 -0.00212 -1.13208 D2 -2.96735 -0.00003 0.00000 0.01158 0.01160 -2.95575 D3 0.63084 0.00008 0.00000 -0.01543 -0.01556 0.61528 D4 1.74360 -0.00049 0.00000 0.01580 0.01599 1.75959 D5 -0.09377 0.00059 0.00000 0.02957 0.02971 -0.06407 D6 -2.77877 0.00070 0.00000 0.00255 0.00254 -2.77623 D7 0.02323 0.00019 0.00000 -0.00555 -0.00552 0.01771 D8 2.90912 0.00035 0.00000 0.00194 0.00198 2.91110 D9 -2.84909 -0.00080 0.00000 -0.02701 -0.02685 -2.87594 D10 0.03680 -0.00064 0.00000 -0.01952 -0.01935 0.01745 D11 -3.11295 0.00031 0.00000 0.01036 0.01027 -3.10268 D12 0.90764 0.00046 0.00000 0.02083 0.02081 0.92845 D13 -1.02402 0.00199 0.00000 0.02798 0.02800 -0.99601 D14 -0.99402 -0.00047 0.00000 0.00774 0.00775 -0.98627 D15 3.02657 -0.00032 0.00000 0.01821 0.01829 3.04486 D16 1.09492 0.00122 0.00000 0.02535 0.02548 1.12040 D17 1.07304 -0.00013 0.00000 0.00109 0.00127 1.07431 D18 -1.18956 0.00003 0.00000 0.01155 0.01181 -1.17775 D19 -3.12121 0.00156 0.00000 0.01870 0.01900 -3.10221 D20 -0.70448 -0.00033 0.00000 0.06246 0.06258 -0.64190 D21 -2.88551 -0.00018 0.00000 0.06394 0.06408 -2.82143 D22 1.37263 -0.00058 0.00000 0.06406 0.06405 1.43668 D23 1.09719 -0.00013 0.00000 0.04706 0.04712 1.14432 D24 -1.08383 0.00002 0.00000 0.04855 0.04862 -1.03521 D25 -3.10888 -0.00038 0.00000 0.04866 0.04859 -3.06029 D26 2.88512 -0.00006 0.00000 0.03458 0.03469 2.91981 D27 0.70410 0.00009 0.00000 0.03607 0.03618 0.74028 D28 -1.32095 -0.00030 0.00000 0.03619 0.03616 -1.28480 D29 1.11646 0.00120 0.00000 0.01222 0.01220 1.12866 D30 -1.76700 0.00084 0.00000 0.00256 0.00258 -1.76442 D31 2.94830 -0.00028 0.00000 0.00193 0.00190 2.95020 D32 0.06484 -0.00064 0.00000 -0.00773 -0.00772 0.05712 D33 -0.57139 -0.00065 0.00000 -0.01909 -0.01893 -0.59032 D34 2.82834 -0.00101 0.00000 -0.02875 -0.02855 2.79979 D35 -1.04956 0.00102 0.00000 0.01631 0.01638 -1.03318 D36 2.99786 0.00039 0.00000 0.00815 0.00826 3.00612 D37 0.89096 0.00046 0.00000 0.01496 0.01493 0.90589 D38 3.11671 0.00065 0.00000 0.01969 0.01967 3.13638 D39 0.88094 0.00002 0.00000 0.01153 0.01155 0.89249 D40 -1.22596 0.00009 0.00000 0.01834 0.01822 -1.20774 D41 1.08056 -0.00022 0.00000 0.00628 0.00610 1.08665 D42 -1.15522 -0.00085 0.00000 -0.00188 -0.00202 -1.15723 D43 3.02107 -0.00079 0.00000 0.00493 0.00465 3.02572 D44 2.59743 -0.00032 0.00000 0.06876 0.06859 2.66601 D45 -1.66527 0.00013 0.00000 0.07067 0.07064 -1.59463 D46 0.42955 -0.00033 0.00000 0.06334 0.06322 0.49276 D47 0.84928 0.00047 0.00000 0.05799 0.05806 0.90735 D48 2.86977 0.00092 0.00000 0.05991 0.06012 2.92989 D49 -1.31860 0.00046 0.00000 0.05257 0.05270 -1.26590 D50 -0.91117 -0.00054 0.00000 0.04691 0.04679 -0.86438 D51 1.10932 -0.00008 0.00000 0.04883 0.04885 1.15817 D52 -3.07905 -0.00055 0.00000 0.04150 0.04143 -3.03763 D53 0.07736 0.00092 0.00000 -0.01642 -0.01637 0.06099 D54 1.84670 0.00024 0.00000 -0.00701 -0.00704 1.83966 D55 -1.72103 0.00043 0.00000 -0.00462 -0.00466 -1.72569 D56 -1.75195 0.00047 0.00000 -0.00393 -0.00388 -1.75583 D57 0.01740 -0.00021 0.00000 0.00548 0.00545 0.02285 D58 2.73285 -0.00002 0.00000 0.00787 0.00783 2.74068 D59 1.81708 0.00065 0.00000 -0.01446 -0.01436 1.80272 D60 -2.69675 -0.00003 0.00000 -0.00505 -0.00503 -2.70178 D61 0.01870 0.00016 0.00000 -0.00266 -0.00265 0.01605 D62 1.83995 -0.00108 0.00000 -0.01193 -0.01204 1.82790 D63 -1.28048 -0.00108 0.00000 -0.02044 -0.02056 -1.30103 D64 -2.85010 0.00044 0.00000 0.00104 0.00107 -2.84903 D65 0.31266 0.00044 0.00000 -0.00747 -0.00744 0.30522 D66 -0.09831 -0.00020 0.00000 0.00433 0.00434 -0.09397 D67 3.06445 -0.00020 0.00000 -0.00418 -0.00417 3.06028 D68 -1.84628 0.00017 0.00000 -0.01044 -0.01037 -1.85665 D69 1.28912 0.00007 0.00000 -0.01323 -0.01317 1.27595 D70 0.06799 -0.00015 0.00000 -0.00027 -0.00027 0.06772 D71 -3.07979 -0.00025 0.00000 -0.00306 -0.00307 -3.08287 D72 2.81392 0.00030 0.00000 0.00516 0.00511 2.81903 D73 -0.33387 0.00020 0.00000 0.00237 0.00231 -0.33156 D74 0.18065 -0.00076 0.00000 -0.08397 -0.08399 0.09666 D75 2.36196 -0.00030 0.00000 -0.08630 -0.08635 2.27561 D76 -1.86786 -0.00077 0.00000 -0.09140 -0.09129 -1.95915 D77 -1.97687 -0.00086 0.00000 -0.09395 -0.09390 -2.07076 D78 0.20444 -0.00040 0.00000 -0.09627 -0.09626 0.10818 D79 2.25781 -0.00087 0.00000 -0.10138 -0.10119 2.15661 D80 2.26430 -0.00089 0.00000 -0.09641 -0.09652 2.16778 D81 -1.83757 -0.00043 0.00000 -0.09873 -0.09888 -1.93646 D82 0.21579 -0.00090 0.00000 -0.10384 -0.10382 0.11197 D83 -0.13422 0.00013 0.00000 0.00338 0.00339 -0.13083 D84 3.01295 0.00019 0.00000 0.00582 0.00581 3.01876 D85 0.14455 0.00010 0.00000 -0.00418 -0.00421 0.14034 D86 -3.01593 0.00012 0.00000 0.00354 0.00345 -3.01247 Item Value Threshold Converged? Maximum Force 0.011609 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.169123 0.001800 NO RMS Displacement 0.029916 0.001200 NO Predicted change in Energy=-9.724356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.775121 2.016561 -0.254403 2 6 0 -4.470383 1.777009 0.086792 3 6 0 -5.435359 4.310275 0.302270 4 6 0 -6.272877 3.313817 -0.133551 5 1 0 -6.328487 1.289739 -0.815408 6 1 0 -7.210081 3.566902 -0.588322 7 6 0 -3.490234 3.012149 -1.484052 8 1 0 -2.533177 2.704047 -1.130566 9 6 0 -4.021340 4.275169 -1.421467 10 1 0 -3.554165 5.147600 -1.028345 11 1 0 -5.756718 5.332502 0.228560 12 1 0 -4.030210 0.829658 -0.163040 13 6 0 -4.346518 4.014771 1.319132 14 1 0 -3.523920 4.707298 1.202992 15 1 0 -4.767472 4.193327 2.302938 16 6 0 -3.849841 2.539028 1.243617 17 1 0 -2.770050 2.496218 1.198634 18 1 0 -4.149148 2.023012 2.149791 19 6 0 -5.059675 4.392420 -2.471718 20 6 0 -4.155490 2.286951 -2.590854 21 8 0 -5.156919 3.134821 -3.062616 22 8 0 -3.966427 1.204383 -3.052483 23 8 0 -5.734146 5.313629 -2.813732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369722 0.000000 3 C 2.384628 2.719383 0.000000 4 C 1.394719 2.378931 1.372701 0.000000 5 H 1.072013 2.122250 3.342233 2.136566 0.000000 6 H 2.138731 3.341473 2.120235 1.072017 2.452397 7 C 2.779197 2.225716 2.942718 3.107726 3.386659 8 H 3.427900 2.468629 3.613260 3.918063 4.062508 9 C 3.088543 2.952506 2.229787 2.766287 3.821391 10 H 3.915997 3.666588 2.451640 3.399237 4.756606 11 H 3.350978 3.783686 1.074082 2.114860 4.214347 12 H 2.112297 1.074078 3.782281 3.346860 2.432968 13 C 2.917150 2.557652 1.518850 2.512466 3.988767 14 H 3.798944 3.275407 2.150006 3.359301 4.859964 15 H 3.506231 3.292135 2.112444 2.996041 4.537805 16 C 2.494741 1.517890 2.556817 2.892748 3.456008 17 H 3.372216 2.155131 3.346363 3.835751 4.263148 18 H 2.902409 2.102302 3.209244 3.374916 3.752281 19 C 3.327620 3.705889 2.800518 2.846449 3.738968 20 C 2.855752 2.743900 3.755273 3.402370 2.978013 21 O 3.085246 3.497679 3.575148 3.139558 3.134780 22 O 3.429324 3.230622 4.801947 4.276633 3.254400 23 O 4.174027 4.745294 3.287166 3.387159 4.531912 6 7 8 9 10 6 H 0.000000 7 C 3.866179 0.000000 8 H 4.786646 1.065757 0.000000 9 C 3.371029 1.371573 2.183501 0.000000 10 H 4.007237 2.184469 2.650248 1.064863 0.000000 11 H 2.428354 3.667973 4.375753 2.617647 2.542683 12 H 4.217221 2.607664 2.586610 3.668142 4.429446 13 C 3.469721 3.097791 3.317714 2.772080 2.724292 14 H 4.254068 3.177242 3.231112 2.705910 2.274564 15 H 3.836422 4.167470 4.358782 3.799289 3.671538 16 C 3.962794 2.791654 2.719850 3.185321 3.471869 17 H 4.904432 2.825182 2.350421 3.405191 3.550225 18 H 4.387502 3.823267 3.719666 4.224030 4.496399 19 C 2.975383 2.311661 3.321518 1.481525 2.218149 20 C 3.870263 1.481042 2.222230 2.310513 3.314564 21 O 3.244118 2.298859 3.286701 2.298544 3.279994 22 O 4.709021 2.440236 2.827889 3.477493 4.451523 23 O 3.190907 3.478505 4.459727 2.439365 2.822674 11 12 13 14 15 11 H 0.000000 12 H 4.838366 0.000000 13 C 2.216850 3.527298 0.000000 14 H 2.515111 4.142278 1.081549 0.000000 15 H 2.565028 4.235430 1.084877 1.737950 0.000000 16 C 3.531290 2.221073 1.558912 2.193004 2.168158 17 H 4.231517 2.493910 2.192208 2.336068 2.844180 18 H 4.150679 2.605269 2.167039 2.914229 2.261868 19 C 2.942980 4.368417 3.875791 3.995146 4.787730 20 C 4.448416 2.834374 4.279000 4.544252 5.287531 21 O 4.002675 3.871794 4.542112 4.830609 5.482816 22 O 5.568820 2.914338 5.210928 5.529493 6.185143 23 O 3.042435 5.480470 4.548967 4.624587 5.326335 16 17 18 19 20 16 C 0.000000 17 H 1.081576 0.000000 18 H 1.084901 1.740843 0.000000 19 C 4.324635 4.723288 5.272713 0.000000 20 C 3.854883 4.040230 4.747991 2.294503 0.000000 21 O 4.539500 4.925770 5.424105 1.392900 1.394383 22 O 4.500149 4.601321 5.269459 3.419950 1.191973 23 O 5.264132 5.729114 6.162543 1.191851 3.420907 21 22 23 21 O 0.000000 22 O 2.268032 0.000000 23 O 2.267672 4.479703 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798645 -0.637339 1.455479 2 6 0 1.223103 -1.346047 0.362910 3 6 0 1.285101 1.370871 0.265142 4 6 0 0.840669 0.755975 1.409122 5 1 0 0.235241 -1.122333 2.227857 6 1 0 0.323469 1.327371 2.154261 7 6 0 -0.335348 -0.683515 -1.081422 8 1 0 0.084067 -1.319079 -1.827067 9 6 0 -0.352045 0.687949 -1.085903 10 1 0 0.033323 1.330639 -1.842457 11 1 0 1.153745 2.431401 0.157097 12 1 0 1.035620 -2.402772 0.320188 13 6 0 2.373380 0.733960 -0.581556 14 1 0 2.278025 1.043340 -1.613515 15 1 0 3.323806 1.119036 -0.227484 16 6 0 2.383399 -0.820370 -0.462537 17 1 0 2.402118 -1.282969 -1.440013 18 1 0 3.290120 -1.125615 0.049023 19 6 0 -1.463870 1.139404 -0.217025 20 6 0 -1.449726 -1.155031 -0.227419 21 8 0 -2.010478 -0.012886 0.342990 22 8 0 -1.857694 -2.250486 0.005692 23 8 0 -1.879252 2.229104 0.028989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375552 0.8940706 0.6719978 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6085687075 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001208 0.001485 0.004161 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610187708 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001561064 0.000387521 -0.001049142 2 6 0.001511397 -0.000588351 0.000787525 3 6 0.000690648 -0.000694281 -0.001223719 4 6 -0.000121067 0.001003313 0.001039714 5 1 -0.000040359 -0.000173586 0.000022719 6 1 -0.000049514 -0.000106689 -0.000331584 7 6 -0.000411402 -0.000300302 -0.000140365 8 1 -0.000309006 0.000045341 -0.000446069 9 6 -0.000459193 0.000012410 0.000971534 10 1 0.000077581 0.000069483 0.000376724 11 1 -0.000052328 -0.000039166 -0.000017876 12 1 0.000283049 0.000225210 0.000125232 13 6 -0.000033332 0.000352002 -0.000372014 14 1 0.000034052 0.000275388 0.000396957 15 1 -0.000342032 -0.000197071 -0.000122764 16 6 0.000063085 -0.000058640 -0.000170515 17 1 -0.000006572 -0.000082064 -0.000235492 18 1 0.000286355 -0.000062574 0.000147140 19 6 0.000241534 0.000208417 -0.000393826 20 6 -0.000190350 -0.000161003 -0.000525914 21 8 -0.000420719 -0.000347222 0.000438963 22 8 0.000445247 0.000210938 0.000468600 23 8 0.000363991 0.000020926 0.000254172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561064 RMS 0.000486166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001705142 RMS 0.000231212 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 30 31 32 35 36 37 38 42 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11962 0.00053 0.00490 0.01136 0.01401 Eigenvalues --- 0.01613 0.01637 0.01971 0.02184 0.02677 Eigenvalues --- 0.03094 0.03315 0.03540 0.03581 0.03811 Eigenvalues --- 0.04065 0.04668 0.05036 0.05196 0.05588 Eigenvalues --- 0.05692 0.06077 0.07199 0.07438 0.09146 Eigenvalues --- 0.09271 0.09581 0.09832 0.10681 0.11006 Eigenvalues --- 0.11817 0.12758 0.13533 0.13719 0.14515 Eigenvalues --- 0.15783 0.17614 0.21294 0.22528 0.27067 Eigenvalues --- 0.28250 0.28758 0.29316 0.29579 0.29676 Eigenvalues --- 0.29984 0.30052 0.30159 0.30338 0.30392 Eigenvalues --- 0.30651 0.30896 0.31798 0.33820 0.36705 Eigenvalues --- 0.38733 0.41822 0.43905 0.46634 0.51171 Eigenvalues --- 0.62033 0.75148 0.90435 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.59218 0.57663 0.21060 -0.16516 -0.16129 R23 R13 D58 D33 A27 1 0.11334 -0.10994 0.10346 0.09979 -0.09756 RFO step: Lambda0=6.506943209D-06 Lambda=-5.44295313D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05746017 RMS(Int)= 0.00202866 Iteration 2 RMS(Cart)= 0.00250215 RMS(Int)= 0.00051385 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00051385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58840 0.00171 0.00000 0.01139 0.01144 2.59984 R2 2.63564 0.00025 0.00000 0.01014 0.01027 2.64590 R3 2.02581 0.00013 0.00000 0.00108 0.00108 2.02689 R4 4.20599 -0.00035 0.00000 0.03118 0.03103 4.23702 R5 2.02971 -0.00011 0.00000 -0.00123 -0.00123 2.02848 R6 2.86840 -0.00018 0.00000 -0.00229 -0.00235 2.86604 R7 2.59403 -0.00042 0.00000 -0.01101 -0.01094 2.58309 R8 4.21369 -0.00087 0.00000 0.00046 0.00052 4.21421 R9 2.02972 -0.00002 0.00000 -0.00056 -0.00056 2.02916 R10 2.87021 -0.00011 0.00000 -0.00356 -0.00347 2.86674 R11 2.02582 0.00016 0.00000 0.00061 0.00061 2.02643 R12 2.01399 -0.00044 0.00000 -0.00517 -0.00517 2.00881 R13 2.59190 -0.00018 0.00000 -0.00591 -0.00632 2.58557 R14 2.79876 -0.00030 0.00000 -0.00335 -0.00339 2.79537 R15 2.01230 0.00023 0.00000 0.00235 0.00235 2.01465 R16 2.79968 -0.00026 0.00000 -0.00140 -0.00152 2.79816 R17 2.04383 0.00016 0.00000 0.00105 0.00105 2.04488 R18 2.05012 -0.00001 0.00000 0.00053 0.00053 2.05065 R19 2.94592 0.00034 0.00000 0.00457 0.00459 2.95051 R20 2.04388 0.00001 0.00000 -0.00018 -0.00018 2.04370 R21 2.05017 0.00007 0.00000 0.00070 0.00070 2.05087 R22 2.63220 0.00037 0.00000 0.00380 0.00399 2.63619 R23 2.25227 -0.00026 0.00000 0.00154 0.00154 2.25381 R24 2.63500 0.00008 0.00000 0.00079 0.00102 2.63602 R25 2.25250 -0.00030 0.00000 0.00058 0.00058 2.25309 A1 2.07264 -0.00028 0.00000 0.00387 0.00324 2.07587 A2 2.09842 0.00007 0.00000 -0.00775 -0.00745 2.09097 A3 2.08489 0.00022 0.00000 0.00316 0.00352 2.08840 A4 1.71795 -0.00022 0.00000 -0.01306 -0.01258 1.70537 A5 2.07909 0.00017 0.00000 0.00294 0.00288 2.08197 A6 2.08457 0.00000 0.00000 0.01892 0.01783 2.10240 A7 1.71614 0.00004 0.00000 0.00054 0.00077 1.71691 A8 1.65014 0.00000 0.00000 -0.02239 -0.02297 1.62717 A9 2.04039 -0.00010 0.00000 -0.00721 -0.00674 2.03365 A10 1.70121 0.00019 0.00000 0.00949 0.00978 1.71099 A11 2.07891 -0.00022 0.00000 0.00390 0.00397 2.08288 A12 2.10449 0.00026 0.00000 -0.00958 -0.01042 2.09407 A13 1.72305 0.00007 0.00000 -0.00867 -0.00843 1.71462 A14 1.63071 -0.00018 0.00000 0.01620 0.01567 1.64638 A15 2.03264 -0.00007 0.00000 -0.00113 -0.00050 2.03214 A16 2.07710 0.00003 0.00000 -0.00421 -0.00482 2.07228 A17 2.08844 -0.00020 0.00000 -0.01012 -0.00977 2.07867 A18 2.09060 0.00015 0.00000 0.01265 0.01292 2.10352 A19 1.57174 0.00002 0.00000 -0.01622 -0.01580 1.55594 A20 1.88419 -0.00005 0.00000 -0.00897 -0.01004 1.87415 A21 1.62872 -0.00002 0.00000 0.01602 0.01656 1.64529 A22 2.21281 -0.00009 0.00000 0.00423 0.00397 2.21678 A23 2.10561 -0.00014 0.00000 -0.00464 -0.00451 2.10110 A24 1.88711 0.00025 0.00000 0.00516 0.00525 1.89237 A25 1.87060 0.00027 0.00000 0.01339 0.01236 1.88296 A26 1.55072 -0.00002 0.00000 0.01407 0.01436 1.56508 A27 1.67330 -0.00017 0.00000 -0.03021 -0.02960 1.64370 A28 2.21606 -0.00006 0.00000 -0.00042 -0.00066 2.21540 A29 1.88801 -0.00009 0.00000 -0.00243 -0.00233 1.88568 A30 2.09942 0.00012 0.00000 0.00248 0.00266 2.10209 A31 1.92706 -0.00002 0.00000 0.00688 0.00772 1.93478 A32 1.87228 -0.00017 0.00000 -0.01518 -0.01432 1.85795 A33 1.96075 0.00018 0.00000 0.00917 0.00627 1.96702 A34 1.86201 0.00001 0.00000 0.00051 0.00011 1.86212 A35 1.93759 -0.00004 0.00000 0.00334 0.00397 1.94156 A36 1.90007 0.00002 0.00000 -0.00610 -0.00514 1.89493 A37 1.96266 -0.00015 0.00000 0.00033 -0.00264 1.96002 A38 1.93540 -0.00004 0.00000 -0.00662 -0.00559 1.92980 A39 1.85981 0.00006 0.00000 0.00782 0.00863 1.86844 A40 1.93645 0.00013 0.00000 0.00424 0.00491 1.94136 A41 1.89853 0.00008 0.00000 -0.00020 0.00086 1.89939 A42 1.86642 -0.00007 0.00000 -0.00565 -0.00609 1.86034 A43 1.85272 0.00006 0.00000 -0.00034 -0.00071 1.85201 A44 2.29323 -0.00042 0.00000 -0.00622 -0.00603 2.28719 A45 2.13720 0.00036 0.00000 0.00651 0.00669 2.14389 A46 1.85219 -0.00005 0.00000 -0.00245 -0.00271 1.84948 A47 2.29546 -0.00066 0.00000 -0.00792 -0.00780 2.28767 A48 2.13546 0.00070 0.00000 0.01043 0.01055 2.14602 A49 1.93406 -0.00021 0.00000 -0.00295 -0.00295 1.93111 D1 -1.13208 0.00003 0.00000 0.00420 0.00448 -1.12760 D2 -2.95575 0.00006 0.00000 0.01070 0.01044 -2.94530 D3 0.61528 -0.00011 0.00000 -0.02520 -0.02598 0.58930 D4 1.75959 0.00007 0.00000 0.00145 0.00190 1.76150 D5 -0.06407 0.00011 0.00000 0.00794 0.00787 -0.05620 D6 -2.77623 -0.00006 0.00000 -0.02795 -0.02856 -2.80479 D7 0.01771 0.00007 0.00000 -0.02143 -0.02146 -0.00375 D8 2.91110 -0.00004 0.00000 -0.02717 -0.02699 2.88411 D9 -2.87594 0.00005 0.00000 -0.01710 -0.01729 -2.89323 D10 0.01745 -0.00006 0.00000 -0.02285 -0.02281 -0.00537 D11 -3.10268 0.00003 0.00000 0.04949 0.04944 -3.05324 D12 0.92845 0.00013 0.00000 0.05405 0.05402 0.98247 D13 -0.99601 -0.00011 0.00000 0.04430 0.04428 -0.95173 D14 -0.98627 0.00016 0.00000 0.04929 0.04940 -0.93687 D15 3.04486 0.00026 0.00000 0.05386 0.05398 3.09884 D16 1.12040 0.00002 0.00000 0.04411 0.04424 1.16464 D17 1.07431 0.00007 0.00000 0.03733 0.03799 1.11230 D18 -1.17775 0.00017 0.00000 0.04189 0.04258 -1.13518 D19 -3.10221 -0.00007 0.00000 0.03214 0.03284 -3.06938 D20 -0.64190 0.00018 0.00000 0.11399 0.11378 -0.52812 D21 -2.82143 0.00016 0.00000 0.11325 0.11359 -2.70784 D22 1.43668 0.00022 0.00000 0.11893 0.11884 1.55552 D23 1.14432 -0.00007 0.00000 0.08931 0.08859 1.23291 D24 -1.03521 -0.00010 0.00000 0.08857 0.08840 -0.94681 D25 -3.06029 -0.00003 0.00000 0.09425 0.09365 -2.96664 D26 2.91981 -0.00005 0.00000 0.07661 0.07621 2.99602 D27 0.74028 -0.00007 0.00000 0.07586 0.07602 0.81631 D28 -1.28480 0.00000 0.00000 0.08154 0.08127 -1.20352 D29 1.12866 -0.00011 0.00000 0.00716 0.00693 1.13560 D30 -1.76442 0.00006 0.00000 0.01621 0.01587 -1.74855 D31 2.95020 0.00003 0.00000 0.00380 0.00409 2.95429 D32 0.05712 0.00019 0.00000 0.01285 0.01302 0.07014 D33 -0.59032 -0.00007 0.00000 -0.01574 -0.01515 -0.60547 D34 2.79979 0.00009 0.00000 -0.00668 -0.00622 2.79357 D35 -1.03318 -0.00010 0.00000 0.05033 0.05042 -0.98276 D36 3.00612 -0.00009 0.00000 0.04248 0.04252 3.04864 D37 0.90589 -0.00020 0.00000 0.03959 0.03958 0.94547 D38 3.13638 0.00006 0.00000 0.04594 0.04588 -3.10093 D39 0.89249 0.00007 0.00000 0.03809 0.03799 0.93047 D40 -1.20774 -0.00004 0.00000 0.03521 0.03504 -1.17270 D41 1.08665 0.00016 0.00000 0.04507 0.04450 1.13115 D42 -1.15723 0.00017 0.00000 0.03723 0.03660 -1.12063 D43 3.02572 0.00006 0.00000 0.03434 0.03366 3.05938 D44 2.66601 0.00029 0.00000 0.12075 0.12043 2.78645 D45 -1.59463 0.00020 0.00000 0.11641 0.11649 -1.47814 D46 0.49276 0.00021 0.00000 0.10446 0.10456 0.59733 D47 0.90735 0.00013 0.00000 0.10134 0.10136 1.00871 D48 2.92989 0.00004 0.00000 0.09700 0.09741 3.02730 D49 -1.26590 0.00006 0.00000 0.08505 0.08549 -1.18041 D50 -0.86438 0.00015 0.00000 0.10289 0.10280 -0.76157 D51 1.15817 0.00007 0.00000 0.09855 0.09886 1.25702 D52 -3.03763 0.00008 0.00000 0.08659 0.08694 -2.95069 D53 0.06099 -0.00028 0.00000 -0.06527 -0.06525 -0.00426 D54 1.83966 -0.00012 0.00000 -0.03545 -0.03583 1.80384 D55 -1.72569 -0.00017 0.00000 -0.03585 -0.03606 -1.76175 D56 -1.75583 -0.00022 0.00000 -0.03788 -0.03744 -1.79327 D57 0.02285 -0.00005 0.00000 -0.00807 -0.00802 0.01483 D58 2.74068 -0.00011 0.00000 -0.00846 -0.00826 2.73242 D59 1.80272 -0.00023 0.00000 -0.04882 -0.04861 1.75411 D60 -2.70178 -0.00007 0.00000 -0.01900 -0.01920 -2.72098 D61 0.01605 -0.00012 0.00000 -0.01939 -0.01943 -0.00338 D62 1.82790 -0.00007 0.00000 0.00031 -0.00037 1.82753 D63 -1.30103 -0.00001 0.00000 -0.00488 -0.00547 -1.30650 D64 -2.84903 -0.00007 0.00000 -0.00942 -0.00934 -2.85836 D65 0.30522 -0.00001 0.00000 -0.01462 -0.01444 0.29078 D66 -0.09397 -0.00005 0.00000 0.00303 0.00315 -0.09082 D67 3.06028 0.00001 0.00000 -0.00217 -0.00195 3.05833 D68 -1.85665 0.00004 0.00000 0.02667 0.02722 -1.82943 D69 1.27595 -0.00010 0.00000 0.02090 0.02141 1.29736 D70 0.06772 0.00025 0.00000 0.02882 0.02871 0.09643 D71 -3.08287 0.00011 0.00000 0.02305 0.02290 -3.05997 D72 2.81903 0.00015 0.00000 0.02774 0.02765 2.84668 D73 -0.33156 0.00001 0.00000 0.02197 0.02184 -0.30972 D74 0.09666 -0.00003 0.00000 -0.13879 -0.13882 -0.04216 D75 2.27561 -0.00010 0.00000 -0.14401 -0.14442 2.13119 D76 -1.95915 -0.00006 0.00000 -0.14855 -0.14847 -2.10762 D77 -2.07076 -0.00012 0.00000 -0.15717 -0.15683 -2.22759 D78 0.10818 -0.00019 0.00000 -0.16239 -0.16243 -0.05425 D79 2.15661 -0.00015 0.00000 -0.16692 -0.16648 1.99013 D80 2.16778 -0.00013 0.00000 -0.15603 -0.15614 2.01164 D81 -1.93646 -0.00019 0.00000 -0.16125 -0.16174 -2.09820 D82 0.11197 -0.00016 0.00000 -0.16579 -0.16579 -0.05382 D83 -0.13083 -0.00027 0.00000 -0.02718 -0.02701 -0.15784 D84 3.01876 -0.00014 0.00000 -0.02198 -0.02172 2.99704 D85 0.14034 0.00019 0.00000 0.01544 0.01525 0.15559 D86 -3.01247 0.00012 0.00000 0.01989 0.01968 -2.99279 Item Value Threshold Converged? Maximum Force 0.001705 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.276385 0.001800 NO RMS Displacement 0.057340 0.001200 NO Predicted change in Energy=-3.928762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.775804 2.007816 -0.235810 2 6 0 -4.467147 1.771287 0.116653 3 6 0 -5.441600 4.308912 0.276281 4 6 0 -6.273741 3.313938 -0.155012 5 1 0 -6.324532 1.263299 -0.778979 6 1 0 -7.198042 3.550877 -0.644343 7 6 0 -3.496177 2.979485 -1.503425 8 1 0 -2.547494 2.634494 -1.170273 9 6 0 -3.987435 4.253310 -1.413537 10 1 0 -3.490805 5.104166 -1.006119 11 1 0 -5.751067 5.332561 0.179393 12 1 0 -4.025502 0.819976 -0.111812 13 6 0 -4.396534 4.016816 1.336393 14 1 0 -3.610461 4.760242 1.317575 15 1 0 -4.895434 4.114936 2.295059 16 6 0 -3.812551 2.573074 1.225187 17 1 0 -2.738992 2.593709 1.096178 18 1 0 -4.002891 2.045746 2.154440 19 6 0 -5.026470 4.418693 -2.455455 20 6 0 -4.203205 2.282001 -2.599691 21 8 0 -5.189198 3.163753 -3.042565 22 8 0 -4.044105 1.197807 -3.069528 23 8 0 -5.658571 5.374387 -2.786438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375776 0.000000 3 C 2.380960 2.722973 0.000000 4 C 1.400151 2.391099 1.366911 0.000000 5 H 1.072586 2.123697 3.341991 2.144070 0.000000 6 H 2.137919 3.347214 2.123029 1.072342 2.452379 7 C 2.783467 2.242137 2.952864 3.105630 3.386696 8 H 3.418762 2.467058 3.643082 3.921392 4.037240 9 C 3.102829 2.955003 2.230062 2.773716 3.847707 10 H 3.924536 3.649924 2.466289 3.416729 4.778479 11 H 3.350661 3.786166 1.073785 2.111836 4.219743 12 H 2.118938 1.073425 3.785318 3.358020 2.434582 13 C 2.900050 2.556395 1.517011 2.498447 3.971629 14 H 3.831131 3.333163 2.154313 3.369476 4.897993 15 H 3.408857 3.228246 2.100331 2.923042 4.429883 16 C 2.511652 1.516644 2.562686 2.917411 3.470194 17 H 3.367446 2.149970 3.304277 3.818201 4.259379 18 H 2.976232 2.107947 3.274032 3.478310 3.821936 19 C 3.361644 3.733275 2.765279 2.840459 3.801585 20 C 2.852399 2.776512 3.730041 3.365779 2.975361 21 O 3.091629 3.527177 3.519920 3.088163 3.166154 22 O 3.418311 3.264903 4.777699 4.235999 3.232839 23 O 4.225311 4.778050 3.250010 3.398278 4.623251 6 7 8 9 10 6 H 0.000000 7 C 3.842957 0.000000 8 H 4.769063 1.063018 0.000000 9 C 3.375362 1.368227 2.180177 0.000000 10 H 4.035740 2.182112 2.648785 1.066108 0.000000 11 H 2.438580 3.667884 4.400459 2.610097 2.562496 12 H 4.219766 2.623023 2.568526 3.672019 4.409079 13 C 3.462494 3.154563 3.407806 2.790235 2.736794 14 H 4.264085 3.337993 3.440652 2.803223 2.352054 15 H 3.776274 4.204242 4.439939 3.820641 3.721470 16 C 3.989084 2.776794 2.709681 3.133152 3.389495 17 H 4.881466 2.734975 2.274893 3.257539 3.359654 18 H 4.506395 3.809017 3.676755 4.195717 4.427787 19 C 2.957864 2.306399 3.313666 1.480722 2.220071 20 C 3.795061 1.479246 2.215596 2.310752 3.318373 21 O 3.152267 2.295480 3.280883 2.298935 3.285857 22 O 4.622313 2.434600 2.812664 3.475861 4.452352 23 O 3.206826 3.472410 4.449473 2.436056 2.818114 11 12 13 14 15 11 H 0.000000 12 H 4.840021 0.000000 13 C 2.214632 3.529130 0.000000 14 H 2.491025 4.212019 1.082103 0.000000 15 H 2.586651 4.172119 1.085159 1.738692 0.000000 16 C 3.530764 2.215011 1.561344 2.198426 2.166703 17 H 4.173057 2.502095 2.197813 2.345707 2.898567 18 H 4.214271 2.576612 2.170086 2.867548 2.257865 19 C 2.881426 4.409690 3.864769 4.044440 4.762019 20 C 4.407391 2.891131 4.305777 4.673114 5.272325 21 O 3.924339 3.928968 4.531149 4.904285 5.429667 22 O 5.528597 2.981809 5.242438 5.667950 6.165484 23 O 2.967568 5.528400 4.520341 4.627619 5.290578 16 17 18 19 20 16 C 0.000000 17 H 1.081480 0.000000 18 H 1.085272 1.737131 0.000000 19 C 4.292672 4.601872 5.284858 0.000000 20 C 3.855778 3.987547 4.764211 2.294345 0.000000 21 O 4.523026 4.843311 5.446662 1.395010 1.394922 22 O 4.515479 4.583118 5.292499 3.422898 1.192282 23 O 5.229559 5.597395 6.183317 1.192667 3.422838 21 22 23 21 O 0.000000 22 O 2.275282 0.000000 23 O 2.274383 4.486699 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817684 -0.690451 1.440167 2 6 0 1.254977 -1.364038 0.323112 3 6 0 1.253973 1.358900 0.309333 4 6 0 0.816018 0.709660 1.429658 5 1 0 0.274384 -1.216119 2.201048 6 1 0 0.264527 1.236178 2.183683 7 6 0 -0.353893 -0.688237 -1.084727 8 1 0 0.047642 -1.333336 -1.828115 9 6 0 -0.344786 0.679952 -1.089301 10 1 0 0.055736 1.315378 -1.845874 11 1 0 1.097555 2.417440 0.219667 12 1 0 1.091593 -2.422478 0.250649 13 6 0 2.384075 0.771082 -0.514477 14 1 0 2.380646 1.176421 -1.517788 15 1 0 3.307316 1.099963 -0.048609 16 6 0 2.366029 -0.790023 -0.534955 17 1 0 2.298903 -1.167690 -1.546122 18 1 0 3.303398 -1.156470 -0.128911 19 6 0 -1.451216 1.148806 -0.224128 20 6 0 -1.460013 -1.145506 -0.215490 21 8 0 -1.995073 0.005857 0.362335 22 8 0 -1.875158 -2.239386 0.013894 23 8 0 -1.857117 2.247260 0.001923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2336974 0.8961813 0.6728947 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5387187752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007716 -0.000269 0.000739 Ang= -0.89 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610212252 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005462184 -0.000034124 0.002087510 2 6 -0.005828030 0.001537734 -0.001504270 3 6 0.000693055 0.002346652 0.001663538 4 6 -0.000203363 -0.005361257 -0.001962378 5 1 -0.000066549 0.000483941 0.000160972 6 1 0.000165732 0.000727056 0.000377573 7 6 -0.000231064 0.000060715 -0.000035637 8 1 0.001280665 -0.000491100 0.000624472 9 6 0.001376593 0.000670117 -0.001401336 10 1 -0.000605807 -0.000636285 0.000288616 11 1 -0.000226994 0.000120837 -0.000300846 12 1 -0.000237982 -0.000509117 -0.000279252 13 6 0.000241164 -0.000456236 0.001120549 14 1 0.000005288 -0.000447606 -0.000600158 15 1 0.000250580 0.000172482 0.000133039 16 6 -0.000423370 0.000603452 0.000217499 17 1 0.000125927 0.000248199 0.000076583 18 1 -0.000334238 0.000246156 -0.000136640 19 6 -0.001086106 0.001520678 0.000812987 20 6 0.000705022 -0.000041289 0.000853801 21 8 -0.000153194 0.000204441 -0.001295012 22 8 -0.001502400 0.001367869 -0.000394137 23 8 0.000592886 -0.002333314 -0.000507472 ------------------------------------------------------------------- Cartesian Forces: Max 0.005828030 RMS 0.001443133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005586410 RMS 0.000697786 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 24 29 30 32 33 34 36 37 38 39 43 44 45 46 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10999 0.00053 0.00302 0.01040 0.01370 Eigenvalues --- 0.01584 0.01694 0.01878 0.02041 0.02640 Eigenvalues --- 0.03108 0.03337 0.03536 0.03631 0.03795 Eigenvalues --- 0.04034 0.04719 0.05052 0.05180 0.05563 Eigenvalues --- 0.05676 0.06079 0.07173 0.07391 0.09145 Eigenvalues --- 0.09261 0.09765 0.09892 0.10687 0.11004 Eigenvalues --- 0.11811 0.13008 0.13524 0.13734 0.14535 Eigenvalues --- 0.15700 0.17656 0.21370 0.22624 0.27086 Eigenvalues --- 0.28231 0.28761 0.29314 0.29567 0.29670 Eigenvalues --- 0.30011 0.30134 0.30153 0.30334 0.30390 Eigenvalues --- 0.30670 0.30824 0.31997 0.33804 0.36741 Eigenvalues --- 0.38857 0.42998 0.43976 0.46467 0.51264 Eigenvalues --- 0.61986 0.75689 0.90548 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.61780 0.54422 0.19809 -0.18069 -0.14808 D58 R13 R23 D55 D71 1 0.11612 -0.10897 0.10206 0.10099 -0.10036 RFO step: Lambda0=5.019037362D-06 Lambda=-5.02081772D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03547904 RMS(Int)= 0.00052749 Iteration 2 RMS(Cart)= 0.00074785 RMS(Int)= 0.00016667 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00016667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59984 -0.00559 0.00000 -0.01891 -0.01889 2.58095 R2 2.64590 -0.00181 0.00000 -0.01073 -0.01074 2.63516 R3 2.02689 -0.00038 0.00000 -0.00027 -0.00027 2.02662 R4 4.23702 0.00051 0.00000 -0.04913 -0.04910 4.18792 R5 2.02848 0.00041 0.00000 0.00243 0.00243 2.03091 R6 2.86604 0.00065 0.00000 0.00225 0.00227 2.86832 R7 2.58309 0.00210 0.00000 0.00919 0.00916 2.59225 R8 4.21421 0.00044 0.00000 0.05806 0.05794 4.27215 R9 2.02916 0.00021 0.00000 0.00103 0.00103 2.03019 R10 2.86674 -0.00001 0.00000 -0.00260 -0.00251 2.86423 R11 2.02643 -0.00015 0.00000 0.00024 0.00024 2.02667 R12 2.00881 0.00150 0.00000 0.00784 0.00784 2.01665 R13 2.58557 0.00017 0.00000 0.00060 0.00052 2.58610 R14 2.79537 0.00047 0.00000 0.00632 0.00635 2.80172 R15 2.01465 -0.00068 0.00000 -0.00389 -0.00389 2.01076 R16 2.79816 0.00073 0.00000 -0.00384 -0.00383 2.79433 R17 2.04488 -0.00029 0.00000 -0.00091 -0.00091 2.04397 R18 2.05065 0.00002 0.00000 0.00054 0.00054 2.05119 R19 2.95051 -0.00096 0.00000 -0.00034 -0.00019 2.95033 R20 2.04370 0.00012 0.00000 0.00149 0.00149 2.04519 R21 2.05087 -0.00018 0.00000 -0.00020 -0.00020 2.05066 R22 2.63619 -0.00092 0.00000 0.00455 0.00450 2.64068 R23 2.25381 -0.00204 0.00000 -0.00851 -0.00851 2.24531 R24 2.63602 -0.00054 0.00000 -0.00529 -0.00533 2.63069 R25 2.25309 -0.00129 0.00000 -0.00502 -0.00502 2.24807 A1 2.07587 0.00097 0.00000 -0.00037 -0.00043 2.07544 A2 2.09097 -0.00016 0.00000 0.00521 0.00503 2.09601 A3 2.08840 -0.00080 0.00000 -0.01113 -0.01127 2.07713 A4 1.70537 0.00040 0.00000 0.00457 0.00449 1.70986 A5 2.08197 -0.00052 0.00000 -0.00275 -0.00286 2.07911 A6 2.10240 0.00026 0.00000 0.00197 0.00191 2.10431 A7 1.71691 -0.00011 0.00000 0.00200 0.00225 1.71916 A8 1.62717 -0.00011 0.00000 0.01223 0.01201 1.63918 A9 2.03365 0.00020 0.00000 -0.00638 -0.00638 2.02727 A10 1.71099 -0.00055 0.00000 -0.00676 -0.00683 1.70415 A11 2.08288 0.00057 0.00000 0.00128 0.00114 2.08402 A12 2.09407 -0.00070 0.00000 0.00465 0.00442 2.09850 A13 1.71462 -0.00025 0.00000 0.00357 0.00387 1.71849 A14 1.64638 0.00068 0.00000 -0.02473 -0.02491 1.62147 A15 2.03214 0.00018 0.00000 0.00542 0.00535 2.03749 A16 2.07228 -0.00015 0.00000 0.00494 0.00496 2.07724 A17 2.07867 0.00086 0.00000 0.01012 0.01007 2.08874 A18 2.10352 -0.00068 0.00000 -0.01585 -0.01585 2.08767 A19 1.55594 0.00003 0.00000 0.00324 0.00359 1.55953 A20 1.87415 0.00000 0.00000 0.00317 0.00256 1.87671 A21 1.64529 0.00011 0.00000 0.02318 0.02345 1.66874 A22 2.21678 0.00021 0.00000 -0.00055 -0.00072 2.21606 A23 2.10110 0.00040 0.00000 -0.00331 -0.00359 2.09751 A24 1.89237 -0.00064 0.00000 -0.00752 -0.00749 1.88488 A25 1.88296 -0.00053 0.00000 -0.00541 -0.00611 1.87685 A26 1.56508 -0.00023 0.00000 -0.00758 -0.00726 1.55782 A27 1.64370 0.00048 0.00000 -0.01870 -0.01830 1.62540 A28 2.21540 0.00037 0.00000 0.00109 0.00090 2.21630 A29 1.88568 -0.00017 0.00000 0.00505 0.00499 1.89067 A30 2.10209 -0.00005 0.00000 0.00721 0.00693 2.10901 A31 1.93478 0.00006 0.00000 -0.00269 -0.00269 1.93209 A32 1.85795 0.00047 0.00000 0.00579 0.00577 1.86373 A33 1.96702 -0.00076 0.00000 -0.00643 -0.00641 1.96061 A34 1.86212 -0.00003 0.00000 0.00102 0.00102 1.86314 A35 1.94156 0.00033 0.00000 0.00108 0.00093 1.94250 A36 1.89493 -0.00003 0.00000 0.00199 0.00212 1.89705 A37 1.96002 0.00040 0.00000 0.00473 0.00470 1.96472 A38 1.92980 0.00008 0.00000 0.00096 0.00093 1.93074 A39 1.86844 -0.00015 0.00000 -0.00530 -0.00527 1.86317 A40 1.94136 -0.00026 0.00000 0.00114 0.00105 1.94241 A41 1.89939 -0.00026 0.00000 -0.00424 -0.00414 1.89525 A42 1.86034 0.00018 0.00000 0.00220 0.00220 1.86254 A43 1.85201 0.00044 0.00000 -0.00193 -0.00198 1.85003 A44 2.28719 0.00131 0.00000 0.01530 0.01532 2.30252 A45 2.14389 -0.00175 0.00000 -0.01331 -0.01329 2.13060 A46 1.84948 0.00072 0.00000 0.00419 0.00413 1.85361 A47 2.28767 0.00145 0.00000 0.00613 0.00613 2.29380 A48 2.14602 -0.00217 0.00000 -0.01040 -0.01041 2.13561 A49 1.93111 -0.00028 0.00000 -0.00297 -0.00301 1.92811 D1 -1.12760 -0.00008 0.00000 -0.01069 -0.01037 -1.13797 D2 -2.94530 -0.00004 0.00000 -0.01508 -0.01496 -2.96026 D3 0.58930 0.00010 0.00000 0.00702 0.00706 0.59636 D4 1.76150 -0.00012 0.00000 -0.04023 -0.04010 1.72139 D5 -0.05620 -0.00009 0.00000 -0.04462 -0.04469 -0.10089 D6 -2.80479 0.00005 0.00000 -0.02253 -0.02267 -2.82746 D7 -0.00375 -0.00008 0.00000 -0.02085 -0.02080 -0.02455 D8 2.88411 -0.00009 0.00000 -0.02661 -0.02666 2.85745 D9 -2.89323 -0.00013 0.00000 0.00624 0.00623 -2.88700 D10 -0.00537 -0.00014 0.00000 0.00048 0.00036 -0.00500 D11 -3.05324 0.00033 0.00000 0.05587 0.05591 -2.99734 D12 0.98247 0.00009 0.00000 0.05446 0.05466 1.03713 D13 -0.95173 0.00073 0.00000 0.05343 0.05346 -0.89827 D14 -0.93687 -0.00014 0.00000 0.05467 0.05464 -0.88223 D15 3.09884 -0.00038 0.00000 0.05326 0.05340 -3.13095 D16 1.16464 0.00027 0.00000 0.05222 0.05220 1.21684 D17 1.11230 0.00002 0.00000 0.05082 0.05084 1.16314 D18 -1.13518 -0.00021 0.00000 0.04941 0.04960 -1.08557 D19 -3.06938 0.00043 0.00000 0.04838 0.04840 -3.02097 D20 -0.52812 -0.00019 0.00000 0.00015 0.00008 -0.52804 D21 -2.70784 -0.00020 0.00000 -0.00560 -0.00554 -2.71338 D22 1.55552 -0.00037 0.00000 -0.00572 -0.00567 1.54985 D23 1.23291 0.00026 0.00000 0.01330 0.01307 1.24598 D24 -0.94681 0.00024 0.00000 0.00756 0.00745 -0.93937 D25 -2.96664 0.00007 0.00000 0.00744 0.00732 -2.95932 D26 2.99602 0.00010 0.00000 0.02093 0.02078 3.01681 D27 0.81631 0.00009 0.00000 0.01519 0.01516 0.83147 D28 -1.20352 -0.00008 0.00000 0.01506 0.01503 -1.18849 D29 1.13560 0.00032 0.00000 -0.00870 -0.00904 1.12656 D30 -1.74855 0.00010 0.00000 -0.00680 -0.00705 -1.75560 D31 2.95429 -0.00016 0.00000 -0.00827 -0.00834 2.94595 D32 0.07014 -0.00038 0.00000 -0.00636 -0.00635 0.06379 D33 -0.60547 0.00002 0.00000 0.02346 0.02346 -0.58202 D34 2.79357 -0.00021 0.00000 0.02537 0.02545 2.81901 D35 -0.98276 0.00073 0.00000 0.05811 0.05790 -0.92485 D36 3.04864 0.00056 0.00000 0.06142 0.06136 3.11001 D37 0.94547 0.00062 0.00000 0.05548 0.05541 1.00088 D38 -3.10093 0.00034 0.00000 0.05760 0.05749 -3.04344 D39 0.93047 0.00017 0.00000 0.06091 0.06095 0.99142 D40 -1.17270 0.00023 0.00000 0.05497 0.05500 -1.11771 D41 1.13115 0.00006 0.00000 0.05649 0.05640 1.18755 D42 -1.12063 -0.00011 0.00000 0.05980 0.05986 -1.06077 D43 3.05938 -0.00005 0.00000 0.05386 0.05390 3.11328 D44 2.78645 -0.00063 0.00000 -0.02308 -0.02316 2.76329 D45 -1.47814 -0.00037 0.00000 -0.01998 -0.02006 -1.49821 D46 0.59733 -0.00053 0.00000 -0.01748 -0.01744 0.57988 D47 1.00871 -0.00026 0.00000 -0.00112 -0.00092 1.00779 D48 3.02730 0.00000 0.00000 0.00198 0.00218 3.02948 D49 -1.18041 -0.00016 0.00000 0.00448 0.00480 -1.17561 D50 -0.76157 -0.00036 0.00000 0.00680 0.00685 -0.75472 D51 1.25702 -0.00010 0.00000 0.00990 0.00994 1.26697 D52 -2.95069 -0.00026 0.00000 0.01240 0.01256 -2.93813 D53 -0.00426 0.00054 0.00000 -0.05530 -0.05519 -0.05945 D54 1.80384 -0.00003 0.00000 -0.06960 -0.06971 1.73412 D55 -1.76175 0.00028 0.00000 -0.03417 -0.03421 -1.79596 D56 -1.79327 0.00040 0.00000 -0.06206 -0.06182 -1.85509 D57 0.01483 -0.00017 0.00000 -0.07636 -0.07635 -0.06152 D58 2.73242 0.00014 0.00000 -0.04093 -0.04085 2.69158 D59 1.75411 0.00043 0.00000 -0.03092 -0.03076 1.72335 D60 -2.72098 -0.00014 0.00000 -0.04522 -0.04529 -2.76627 D61 -0.00338 0.00016 0.00000 -0.00979 -0.00979 -0.01317 D62 1.82753 -0.00002 0.00000 0.00807 0.00753 1.83506 D63 -1.30650 -0.00004 0.00000 0.02035 0.01994 -1.28657 D64 -2.85836 0.00011 0.00000 0.02518 0.02509 -2.83328 D65 0.29078 0.00010 0.00000 0.03746 0.03750 0.32828 D66 -0.09082 0.00006 0.00000 -0.00267 -0.00260 -0.09342 D67 3.05833 0.00004 0.00000 0.00961 0.00981 3.06814 D68 -1.82943 0.00010 0.00000 0.03001 0.03054 -1.79888 D69 1.29736 0.00032 0.00000 0.03491 0.03537 1.33273 D70 0.09643 -0.00032 0.00000 0.01823 0.01812 0.11455 D71 -3.05997 -0.00010 0.00000 0.02312 0.02295 -3.03702 D72 2.84668 0.00009 0.00000 0.04920 0.04933 2.89601 D73 -0.30972 0.00031 0.00000 0.05410 0.05415 -0.25557 D74 -0.04216 -0.00022 0.00000 0.00189 0.00192 -0.04024 D75 2.13119 -0.00001 0.00000 0.00758 0.00754 2.13872 D76 -2.10762 -0.00011 0.00000 0.00834 0.00830 -2.09931 D77 -2.22759 0.00004 0.00000 0.00958 0.00967 -2.21793 D78 -0.05425 0.00024 0.00000 0.01528 0.01528 -0.03897 D79 1.99013 0.00015 0.00000 0.01604 0.01605 2.00618 D80 2.01164 -0.00011 0.00000 0.00650 0.00659 2.01822 D81 -2.09820 0.00010 0.00000 0.01220 0.01220 -2.08600 D82 -0.05382 0.00000 0.00000 0.01296 0.01297 -0.04085 D83 -0.15784 0.00039 0.00000 -0.01999 -0.01977 -0.17761 D84 2.99704 0.00017 0.00000 -0.02468 -0.02429 2.97275 D85 0.15559 -0.00027 0.00000 0.01463 0.01444 0.17003 D86 -2.99279 -0.00023 0.00000 0.00368 0.00350 -2.98929 Item Value Threshold Converged? Maximum Force 0.005586 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.187186 0.001800 NO RMS Displacement 0.035481 0.001200 NO Predicted change in Energy=-2.755140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.753818 1.984116 -0.227206 2 6 0 -4.449444 1.778388 0.121555 3 6 0 -5.468462 4.295734 0.279760 4 6 0 -6.273665 3.276367 -0.160998 5 1 0 -6.285969 1.237281 -0.783249 6 1 0 -7.190551 3.506447 -0.667522 7 6 0 -3.507605 2.949969 -1.506840 8 1 0 -2.553399 2.579345 -1.205230 9 6 0 -3.960705 4.237165 -1.403722 10 1 0 -3.453730 5.060623 -0.959770 11 1 0 -5.794521 5.312897 0.164655 12 1 0 -3.996594 0.825998 -0.085533 13 6 0 -4.414019 4.033021 1.336372 14 1 0 -3.642302 4.790145 1.302942 15 1 0 -4.904892 4.128995 2.299713 16 6 0 -3.806748 2.599049 1.224877 17 1 0 -2.732789 2.635985 1.096225 18 1 0 -3.991709 2.071750 2.155107 19 6 0 -4.991041 4.452023 -2.442364 20 6 0 -4.249393 2.290092 -2.607945 21 8 0 -5.210602 3.203862 -3.031079 22 8 0 -4.143159 1.208116 -3.090909 23 8 0 -5.582641 5.423917 -2.784667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365778 0.000000 3 C 2.383699 2.720378 0.000000 4 C 1.394467 2.377302 1.371761 0.000000 5 H 1.072442 2.117615 3.339527 2.131952 0.000000 6 H 2.139059 3.335042 2.117996 1.072466 2.445563 7 C 2.759675 2.216153 2.974556 3.093366 3.343080 8 H 3.399045 2.448853 3.694426 3.926403 3.988895 9 C 3.110574 2.934437 2.260724 2.795940 3.845925 10 H 3.910493 3.596356 2.486089 3.431274 4.761374 11 H 3.352014 3.782043 1.074330 2.117329 4.213157 12 H 2.109300 1.074712 3.786674 3.345902 2.428415 13 C 2.904798 2.561329 1.515684 2.504581 3.976576 14 H 3.830620 3.334342 2.150861 3.370269 4.895305 15 H 3.421476 3.236844 2.103716 2.942042 4.446801 16 C 2.505548 1.517847 2.556028 2.909483 3.468936 17 H 3.361996 2.152291 3.302316 3.811628 4.256041 18 H 2.964476 2.104973 3.262488 3.467387 3.820197 19 C 3.402840 3.743706 2.768089 2.869132 3.842403 20 C 2.832814 2.784247 3.721232 3.325352 2.930114 21 O 3.105571 3.542660 3.495760 3.061491 3.174365 22 O 3.375972 3.277033 4.759330 4.171462 3.149250 23 O 4.289771 4.797931 3.267499 3.460219 4.693427 6 7 8 9 10 6 H 0.000000 7 C 3.818143 0.000000 8 H 4.759394 1.067165 0.000000 9 C 3.392322 1.368505 2.183638 0.000000 10 H 4.057673 2.181066 2.650960 1.064049 0.000000 11 H 2.429955 3.688808 4.455757 2.641948 2.609076 12 H 4.210094 2.602015 2.531948 3.657181 4.357872 13 C 3.464391 3.174657 3.469125 2.784831 2.692655 14 H 4.256839 3.361438 3.516287 2.780862 2.286609 15 H 3.796878 4.222837 4.496172 3.823430 3.687550 16 C 3.981793 2.770363 2.734354 3.101074 3.310083 17 H 4.872387 2.734022 2.309131 3.212676 3.259715 18 H 4.500909 3.796772 3.690292 4.165962 4.350315 19 C 2.980272 2.309102 3.313537 1.478694 2.220767 20 C 3.727623 1.482605 2.219836 2.307507 3.320453 21 O 3.098090 2.299557 3.283972 2.297445 3.290059 22 O 4.521253 2.438700 2.821948 3.472035 4.456331 23 O 3.277860 3.472611 4.445505 2.438456 2.827454 11 12 13 14 15 11 H 0.000000 12 H 4.840186 0.000000 13 C 2.217383 3.532854 0.000000 14 H 2.490183 4.215193 1.081620 0.000000 15 H 2.598372 4.174230 1.085445 1.739197 0.000000 16 C 3.527079 2.212900 1.561245 2.198645 2.168393 17 H 4.172276 2.503958 2.199072 2.347415 2.897498 18 H 4.209165 2.563666 2.166854 2.870182 2.255454 19 C 2.860635 4.437526 3.845434 3.995089 4.753847 20 C 4.383159 2.927463 4.315384 4.681224 5.281699 21 O 3.873204 3.975462 4.516269 4.874382 5.419103 22 O 5.493170 3.033114 5.258733 5.691021 6.178234 23 O 2.959006 5.562529 4.503691 4.568930 5.290281 16 17 18 19 20 16 C 0.000000 17 H 1.082268 0.000000 18 H 1.085165 1.739101 0.000000 19 C 4.276064 4.573764 5.272675 0.000000 20 C 3.870647 4.017537 4.775011 2.291594 0.000000 21 O 4.522142 4.847338 5.446458 1.397390 1.392099 22 O 4.546853 4.643280 5.318786 3.415033 1.189627 23 O 5.216332 5.563771 6.178143 1.188166 3.410226 21 22 23 21 O 0.000000 22 O 2.264070 0.000000 23 O 2.264460 4.465296 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833916 -0.771512 1.400961 2 6 0 1.272038 -1.369559 0.253905 3 6 0 1.244484 1.347321 0.389033 4 6 0 0.805014 0.621108 1.466627 5 1 0 0.283099 -1.337937 2.126147 6 1 0 0.232326 1.104734 2.233646 7 6 0 -0.350232 -0.681703 -1.090129 8 1 0 0.027311 -1.323592 -1.854512 9 6 0 -0.337976 0.686733 -1.084167 10 1 0 0.095816 1.326198 -1.815679 11 1 0 1.060157 2.405183 0.355293 12 1 0 1.139835 -2.429244 0.133096 13 6 0 2.375630 0.824321 -0.473681 14 1 0 2.353066 1.282926 -1.453005 15 1 0 3.301058 1.139378 -0.001968 16 6 0 2.371669 -0.733508 -0.576826 17 1 0 2.307842 -1.058995 -1.607014 18 1 0 3.313266 -1.108287 -0.188859 19 6 0 -1.447395 1.157925 -0.227601 20 6 0 -1.461583 -1.133610 -0.219039 21 8 0 -1.987124 0.014441 0.367242 22 8 0 -1.883881 -2.220171 0.018155 23 8 0 -1.872389 2.245047 -0.005602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2384579 0.8943612 0.6737160 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0610814985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.012634 0.000176 -0.001740 Ang= -1.46 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610021493 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002574110 -0.000721301 -0.003606180 2 6 0.003785238 -0.003152891 0.002621488 3 6 -0.001809241 -0.002470404 -0.001195767 4 6 0.000986737 0.007786509 0.001038854 5 1 0.000082175 -0.000881009 0.001202764 6 1 -0.000349063 -0.000871469 0.000677976 7 6 0.002414774 0.000866147 -0.001705269 8 1 -0.001674223 0.000358627 0.000765446 9 6 0.000182391 0.000210677 -0.001352027 10 1 0.000380639 0.000570986 -0.000495020 11 1 -0.000093165 -0.000429060 -0.000138293 12 1 -0.000066626 0.000426938 -0.000424458 13 6 -0.000380744 -0.000870520 0.000778355 14 1 0.000156984 -0.000372322 0.000054097 15 1 0.000226776 0.000034609 -0.000056807 16 6 -0.000306080 0.000065595 0.001118380 17 1 -0.000401746 0.000233055 -0.000010338 18 1 0.000264411 0.000093734 -0.000019059 19 6 0.000761577 -0.006180920 0.001330024 20 6 -0.002305680 0.001845415 0.001387997 21 8 0.002034788 0.000913262 -0.000131135 22 8 0.001504661 -0.003864132 -0.001195454 23 8 -0.002820475 0.006408473 -0.000645575 ------------------------------------------------------------------- Cartesian Forces: Max 0.007786509 RMS 0.001986148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006832318 RMS 0.000921033 Search for a saddle point. Step number 50 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 24 25 29 33 34 36 37 38 43 44 46 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10711 0.00112 0.00356 0.01089 0.01317 Eigenvalues --- 0.01594 0.01626 0.01924 0.02107 0.02673 Eigenvalues --- 0.03100 0.03331 0.03537 0.03604 0.03788 Eigenvalues --- 0.03994 0.04760 0.05046 0.05185 0.05551 Eigenvalues --- 0.05680 0.06069 0.07186 0.07377 0.09118 Eigenvalues --- 0.09270 0.09795 0.10000 0.10706 0.11029 Eigenvalues --- 0.11811 0.13164 0.13507 0.13730 0.14524 Eigenvalues --- 0.15604 0.17669 0.21377 0.22729 0.27062 Eigenvalues --- 0.28229 0.28761 0.29321 0.29553 0.29666 Eigenvalues --- 0.30014 0.30141 0.30185 0.30329 0.30390 Eigenvalues --- 0.30678 0.30833 0.32077 0.33723 0.36740 Eigenvalues --- 0.38915 0.43409 0.44065 0.46236 0.51213 Eigenvalues --- 0.61944 0.76371 0.90618 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.60110 0.55951 0.19902 -0.17312 -0.15285 R13 D58 D71 A27 R23 1 -0.10949 0.10535 -0.10221 -0.10111 0.09986 RFO step: Lambda0=8.443984832D-05 Lambda=-7.23850193D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03156524 RMS(Int)= 0.00041005 Iteration 2 RMS(Cart)= 0.00057664 RMS(Int)= 0.00012342 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58095 0.00331 0.00000 0.00866 0.00869 2.58963 R2 2.63516 0.00313 0.00000 0.00274 0.00277 2.63794 R3 2.02662 -0.00005 0.00000 -0.00041 -0.00041 2.02621 R4 4.18792 0.00139 0.00000 0.02253 0.02251 4.21043 R5 2.03091 -0.00032 0.00000 -0.00103 -0.00103 2.02988 R6 2.86832 0.00021 0.00000 -0.00001 -0.00004 2.86828 R7 2.59225 -0.00359 0.00000 -0.00139 -0.00139 2.59087 R8 4.27215 0.00107 0.00000 -0.04980 -0.04986 4.22229 R9 2.03019 -0.00036 0.00000 -0.00061 -0.00061 2.02958 R10 2.86423 0.00114 0.00000 0.00322 0.00333 2.86756 R11 2.02667 -0.00021 0.00000 -0.00058 -0.00058 2.02608 R12 2.01665 -0.00141 0.00000 -0.00326 -0.00326 2.01339 R13 2.58610 0.00043 0.00000 0.00372 0.00358 2.58968 R14 2.80172 0.00026 0.00000 -0.00269 -0.00268 2.79904 R15 2.01076 0.00042 0.00000 0.00182 0.00182 2.01258 R16 2.79433 -0.00017 0.00000 0.00349 0.00348 2.79781 R17 2.04397 -0.00015 0.00000 0.00002 0.00002 2.04399 R18 2.05119 -0.00015 0.00000 -0.00078 -0.00078 2.05041 R19 2.95033 -0.00028 0.00000 -0.00173 -0.00162 2.94870 R20 2.04519 -0.00039 0.00000 -0.00101 -0.00101 2.04418 R21 2.05066 -0.00011 0.00000 -0.00047 -0.00047 2.05020 R22 2.64068 0.00041 0.00000 -0.00580 -0.00581 2.63487 R23 2.24531 0.00683 0.00000 0.00683 0.00683 2.25214 R24 2.63069 0.00078 0.00000 0.00341 0.00342 2.63410 R25 2.24807 0.00413 0.00000 0.00380 0.00380 2.25187 A1 2.07544 -0.00071 0.00000 -0.00019 -0.00029 2.07515 A2 2.09601 -0.00019 0.00000 -0.00141 -0.00155 2.09446 A3 2.07713 0.00104 0.00000 0.00854 0.00841 2.08555 A4 1.70986 -0.00080 0.00000 0.00065 0.00062 1.71048 A5 2.07911 0.00043 0.00000 -0.00013 -0.00016 2.07895 A6 2.10431 -0.00061 0.00000 -0.00596 -0.00599 2.09833 A7 1.71916 0.00007 0.00000 -0.00123 -0.00108 1.71808 A8 1.63918 0.00065 0.00000 -0.00126 -0.00144 1.63774 A9 2.02727 0.00021 0.00000 0.00682 0.00691 2.03418 A10 1.70415 0.00031 0.00000 0.00489 0.00483 1.70899 A11 2.08402 -0.00059 0.00000 -0.00280 -0.00285 2.08117 A12 2.09850 0.00019 0.00000 -0.00336 -0.00350 2.09499 A13 1.71849 -0.00013 0.00000 -0.00288 -0.00271 1.71578 A14 1.62147 0.00018 0.00000 0.01849 0.01839 1.63986 A15 2.03749 0.00027 0.00000 -0.00152 -0.00156 2.03593 A16 2.07724 0.00024 0.00000 -0.00261 -0.00264 2.07460 A17 2.08874 -0.00083 0.00000 -0.00160 -0.00164 2.08710 A18 2.08767 0.00067 0.00000 0.00666 0.00667 2.09434 A19 1.55953 -0.00045 0.00000 -0.00119 -0.00091 1.55861 A20 1.87671 0.00015 0.00000 0.00137 0.00088 1.87759 A21 1.66874 0.00008 0.00000 -0.01727 -0.01708 1.65166 A22 2.21606 -0.00011 0.00000 -0.00037 -0.00044 2.21562 A23 2.09751 0.00009 0.00000 0.00480 0.00472 2.10223 A24 1.88488 0.00014 0.00000 0.00259 0.00262 1.88750 A25 1.87685 0.00002 0.00000 0.00219 0.00163 1.87848 A26 1.55782 0.00023 0.00000 0.00120 0.00141 1.55922 A27 1.62540 -0.00047 0.00000 0.01696 0.01732 1.64272 A28 2.21630 -0.00036 0.00000 -0.00022 -0.00024 2.21606 A29 1.89067 0.00054 0.00000 -0.00207 -0.00216 1.88851 A30 2.10901 -0.00012 0.00000 -0.00536 -0.00545 2.10357 A31 1.93209 0.00001 0.00000 -0.00032 -0.00030 1.93179 A32 1.86373 -0.00020 0.00000 -0.00005 -0.00006 1.86367 A33 1.96061 0.00079 0.00000 0.00247 0.00243 1.96304 A34 1.86314 0.00011 0.00000 0.00035 0.00034 1.86348 A35 1.94250 -0.00071 0.00000 -0.00338 -0.00342 1.93908 A36 1.89705 -0.00002 0.00000 0.00102 0.00108 1.89812 A37 1.96472 -0.00016 0.00000 -0.00200 -0.00219 1.96253 A38 1.93074 0.00004 0.00000 -0.00008 -0.00004 1.93070 A39 1.86317 0.00023 0.00000 0.00244 0.00250 1.86567 A40 1.94241 -0.00019 0.00000 -0.00340 -0.00339 1.93902 A41 1.89525 0.00015 0.00000 0.00292 0.00302 1.89826 A42 1.86254 -0.00005 0.00000 0.00062 0.00059 1.86313 A43 1.85003 -0.00067 0.00000 0.00183 0.00167 1.85170 A44 2.30252 -0.00149 0.00000 -0.00900 -0.00892 2.29359 A45 2.13060 0.00217 0.00000 0.00717 0.00725 2.13785 A46 1.85361 -0.00074 0.00000 -0.00148 -0.00161 1.85200 A47 2.29380 -0.00094 0.00000 -0.00049 -0.00044 2.29336 A48 2.13561 0.00169 0.00000 0.00212 0.00217 2.13778 A49 1.92811 0.00086 0.00000 0.00472 0.00460 1.93270 D1 -1.13797 -0.00014 0.00000 0.00784 0.00809 -1.12988 D2 -2.96026 0.00014 0.00000 0.00893 0.00903 -2.95123 D3 0.59636 -0.00001 0.00000 0.00532 0.00534 0.60170 D4 1.72139 0.00055 0.00000 0.03687 0.03698 1.75838 D5 -0.10089 0.00083 0.00000 0.03796 0.03792 -0.06297 D6 -2.82746 0.00068 0.00000 0.03435 0.03423 -2.79323 D7 -0.02455 0.00020 0.00000 0.01777 0.01780 -0.00674 D8 2.85745 0.00066 0.00000 0.02933 0.02927 2.88672 D9 -2.88700 -0.00029 0.00000 -0.00933 -0.00932 -2.89632 D10 -0.00500 0.00018 0.00000 0.00223 0.00215 -0.00286 D11 -2.99734 -0.00047 0.00000 -0.04772 -0.04771 -3.04505 D12 1.03713 -0.00022 0.00000 -0.04717 -0.04709 0.99004 D13 -0.89827 -0.00043 0.00000 -0.04378 -0.04372 -0.94199 D14 -0.88223 -0.00021 0.00000 -0.04799 -0.04800 -0.93023 D15 -3.13095 0.00005 0.00000 -0.04745 -0.04737 3.10487 D16 1.21684 -0.00017 0.00000 -0.04406 -0.04401 1.17283 D17 1.16314 0.00015 0.00000 -0.04146 -0.04139 1.12175 D18 -1.08557 0.00041 0.00000 -0.04092 -0.04076 -1.12634 D19 -3.02097 0.00019 0.00000 -0.03753 -0.03740 -3.05838 D20 -0.52804 0.00006 0.00000 -0.02528 -0.02529 -0.55333 D21 -2.71338 0.00040 0.00000 -0.01922 -0.01915 -2.73253 D22 1.54985 0.00031 0.00000 -0.02128 -0.02125 1.52860 D23 1.24598 -0.00059 0.00000 -0.02643 -0.02658 1.21939 D24 -0.93937 -0.00025 0.00000 -0.02037 -0.02045 -0.95981 D25 -2.95932 -0.00035 0.00000 -0.02243 -0.02254 -2.98186 D26 3.01681 -0.00014 0.00000 -0.02732 -0.02738 2.98943 D27 0.83147 0.00020 0.00000 -0.02125 -0.02124 0.81022 D28 -1.18849 0.00011 0.00000 -0.02332 -0.02333 -1.21182 D29 1.12656 0.00019 0.00000 0.00541 0.00519 1.13175 D30 -1.75560 -0.00005 0.00000 -0.00490 -0.00506 -1.76066 D31 2.94595 0.00006 0.00000 0.00423 0.00415 2.95010 D32 0.06379 -0.00017 0.00000 -0.00607 -0.00610 0.05769 D33 -0.58202 -0.00026 0.00000 -0.01861 -0.01863 -0.60064 D34 2.81901 -0.00049 0.00000 -0.02892 -0.02888 2.79013 D35 -0.92485 -0.00090 0.00000 -0.04739 -0.04746 -0.97231 D36 3.11001 -0.00060 0.00000 -0.04814 -0.04816 3.06185 D37 1.00088 -0.00049 0.00000 -0.04314 -0.04319 0.95769 D38 -3.04344 -0.00034 0.00000 -0.04501 -0.04505 -3.08849 D39 0.99142 -0.00004 0.00000 -0.04577 -0.04575 0.94568 D40 -1.11771 0.00007 0.00000 -0.04076 -0.04078 -1.15849 D41 1.18755 -0.00063 0.00000 -0.04666 -0.04670 1.14085 D42 -1.06077 -0.00033 0.00000 -0.04742 -0.04740 -1.10817 D43 3.11328 -0.00022 0.00000 -0.04242 -0.04243 3.07085 D44 2.76329 0.00034 0.00000 -0.00487 -0.00493 2.75836 D45 -1.49821 0.00036 0.00000 -0.00465 -0.00471 -1.50291 D46 0.57988 0.00066 0.00000 -0.00203 -0.00203 0.57786 D47 1.00779 -0.00017 0.00000 -0.02119 -0.02106 0.98673 D48 3.02948 -0.00015 0.00000 -0.02097 -0.02084 3.00864 D49 -1.17561 0.00016 0.00000 -0.01835 -0.01816 -1.19378 D50 -0.75472 -0.00016 0.00000 -0.02738 -0.02739 -0.78211 D51 1.26697 -0.00014 0.00000 -0.02717 -0.02717 1.23980 D52 -2.93813 0.00016 0.00000 -0.02454 -0.02449 -2.96262 D53 -0.05945 -0.00032 0.00000 0.04931 0.04942 -0.01002 D54 1.73412 -0.00018 0.00000 0.05266 0.05258 1.78670 D55 -1.79596 -0.00001 0.00000 0.03027 0.03022 -1.76575 D56 -1.85509 0.00021 0.00000 0.04994 0.05013 -1.80496 D57 -0.06152 0.00035 0.00000 0.05329 0.05329 -0.00823 D58 2.69158 0.00052 0.00000 0.03090 0.03093 2.72250 D59 1.72335 -0.00012 0.00000 0.03149 0.03164 1.75499 D60 -2.76627 0.00002 0.00000 0.03484 0.03479 -2.73147 D61 -0.01317 0.00019 0.00000 0.01244 0.01243 -0.00074 D62 1.83506 0.00048 0.00000 0.00182 0.00141 1.83647 D63 -1.28657 -0.00002 0.00000 -0.00754 -0.00786 -1.29443 D64 -2.83328 0.00002 0.00000 -0.00910 -0.00917 -2.84245 D65 0.32828 -0.00049 0.00000 -0.01846 -0.01844 0.30984 D66 -0.09342 0.00026 0.00000 0.00639 0.00641 -0.08700 D67 3.06814 -0.00025 0.00000 -0.00297 -0.00286 3.06528 D68 -1.79888 -0.00052 0.00000 -0.03457 -0.03419 -1.83307 D69 1.33273 -0.00008 0.00000 -0.03434 -0.03402 1.29871 D70 0.11455 -0.00057 0.00000 -0.02631 -0.02637 0.08818 D71 -3.03702 -0.00013 0.00000 -0.02607 -0.02620 -3.06322 D72 2.89601 -0.00049 0.00000 -0.04577 -0.04571 2.85030 D73 -0.25557 -0.00005 0.00000 -0.04554 -0.04554 -0.30110 D74 -0.04024 0.00017 0.00000 0.02297 0.02299 -0.01725 D75 2.13872 -0.00004 0.00000 0.01868 0.01865 2.15737 D76 -2.09931 -0.00012 0.00000 0.01925 0.01925 -2.08007 D77 -2.21793 0.00009 0.00000 0.02412 0.02417 -2.19376 D78 -0.03897 -0.00012 0.00000 0.01984 0.01983 -0.01913 D79 2.00618 -0.00020 0.00000 0.02041 0.02043 2.02661 D80 2.01822 0.00038 0.00000 0.02504 0.02507 2.04330 D81 -2.08600 0.00017 0.00000 0.02075 0.02074 -2.06526 D82 -0.04085 0.00009 0.00000 0.02132 0.02134 -0.01951 D83 -0.17761 0.00067 0.00000 0.03045 0.03062 -0.14699 D84 2.97275 0.00031 0.00000 0.03036 0.03058 3.00333 D85 0.17003 -0.00056 0.00000 -0.02331 -0.02346 0.14657 D86 -2.98929 -0.00014 0.00000 -0.01503 -0.01524 -3.00453 Item Value Threshold Converged? Maximum Force 0.006832 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.145571 0.001800 NO RMS Displacement 0.031569 0.001200 NO Predicted change in Energy=-3.503489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.766767 2.001208 -0.236350 2 6 0 -4.460656 1.775166 0.111365 3 6 0 -5.445453 4.305194 0.278069 4 6 0 -6.271419 3.300178 -0.154873 5 1 0 -6.314191 1.255238 -0.778125 6 1 0 -7.199009 3.538831 -0.636685 7 6 0 -3.498370 2.974925 -1.500731 8 1 0 -2.545959 2.628141 -1.172369 9 6 0 -3.985034 4.252930 -1.412111 10 1 0 -3.490765 5.099032 -0.994905 11 1 0 -5.763558 5.325999 0.176763 12 1 0 -4.016948 0.823311 -0.114300 13 6 0 -4.393444 4.021725 1.334273 14 1 0 -3.602881 4.758799 1.293548 15 1 0 -4.878523 4.135853 2.298102 16 6 0 -3.818445 2.574884 1.230210 17 1 0 -2.742629 2.590538 1.118329 18 1 0 -4.028972 2.048347 2.155132 19 6 0 -5.022231 4.426177 -2.454317 20 6 0 -4.208900 2.286133 -2.602835 21 8 0 -5.184056 3.176033 -3.050192 22 8 0 -4.066126 1.202006 -3.076425 23 8 0 -5.653423 5.380637 -2.787402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370375 0.000000 3 C 2.382482 2.720048 0.000000 4 C 1.395935 2.382311 1.371027 0.000000 5 H 1.072224 2.120639 3.342527 2.138236 0.000000 6 H 2.139128 3.341956 2.121095 1.072157 2.453102 7 C 2.773519 2.228064 2.953791 3.099503 3.377622 8 H 3.412152 2.457967 3.650116 3.919946 4.029871 9 C 3.102779 2.947288 2.234338 2.777758 3.848775 10 H 3.918176 3.634915 2.464031 3.416659 4.774252 11 H 3.350359 3.782888 1.074009 2.114676 4.217357 12 H 2.112867 1.074164 3.783926 3.349501 2.429928 13 C 2.904369 2.558720 1.517447 2.502993 3.975543 14 H 3.824565 3.321957 2.152214 3.368470 4.890600 15 H 3.430617 3.244885 2.104904 2.942040 4.452219 16 C 2.505166 1.517826 2.558848 2.908880 3.464624 17 H 3.365692 2.151842 3.309282 3.817983 4.258594 18 H 2.956576 2.106648 3.259317 3.454240 3.802005 19 C 3.369597 3.731749 2.767614 2.848821 3.812301 20 C 2.847522 2.773329 3.728979 3.357795 2.970616 21 O 3.104428 3.532871 3.524295 3.095261 3.182601 22 O 3.405426 3.262847 4.773358 4.219135 3.215402 23 O 4.235711 4.777548 3.255294 3.411808 4.636025 6 7 8 9 10 6 H 0.000000 7 C 3.841783 0.000000 8 H 4.771497 1.065442 0.000000 9 C 3.382434 1.370398 2.183655 0.000000 10 H 4.039013 2.183517 2.651312 1.065012 0.000000 11 H 2.432321 3.670505 4.410389 2.615176 2.567081 12 H 4.215738 2.611620 2.557484 3.667099 4.397058 13 C 3.462521 3.151856 3.411530 2.786195 2.720384 14 H 4.259842 3.316794 3.426009 2.778945 2.316321 15 H 3.788676 4.205201 4.445022 3.818077 3.701011 16 C 3.980289 2.778583 2.719272 3.134557 3.380804 17 H 4.882485 2.752885 2.299433 3.272651 3.364225 18 H 4.479388 3.808599 3.688869 4.193726 4.418040 19 C 2.971453 2.310327 3.317868 1.480535 2.219911 20 C 3.791537 1.481189 2.220040 2.310028 3.318668 21 O 3.164913 2.298436 3.284198 2.297971 3.284716 22 O 4.607389 2.438934 2.823153 3.476299 4.455399 23 O 3.225937 3.476668 4.454312 2.438579 2.823019 11 12 13 14 15 11 H 0.000000 12 H 4.838342 0.000000 13 C 2.217695 3.531284 0.000000 14 H 2.497488 4.200184 1.081631 0.000000 15 H 2.588400 4.187473 1.085032 1.739096 0.000000 16 C 3.530134 2.217006 1.560386 2.195442 2.168129 17 H 4.182739 2.503269 2.195477 2.339250 2.888236 18 H 4.203062 2.578989 2.168149 2.875835 2.258286 19 C 2.877816 4.412133 3.861653 4.021403 4.763447 20 C 4.402716 2.893009 4.306641 4.654368 5.281008 21 O 3.920639 3.939150 4.534732 4.886035 5.442321 22 O 5.520129 2.986639 5.245208 5.653497 6.176810 23 O 2.966713 5.531070 4.519114 4.609290 5.292665 16 17 18 19 20 16 C 0.000000 17 H 1.081732 0.000000 18 H 1.084917 1.738853 0.000000 19 C 4.295593 4.618437 5.280877 0.000000 20 C 3.863686 4.011195 4.767303 2.294201 0.000000 21 O 4.533003 4.866204 5.449890 1.394315 1.393908 22 O 4.526946 4.612551 5.299704 3.420005 1.191638 23 O 5.232647 5.613565 6.178320 1.191781 3.420039 21 22 23 21 O 0.000000 22 O 2.268753 0.000000 23 O 2.269282 4.479286 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820601 -0.708713 1.429808 2 6 0 1.255108 -1.362744 0.306698 3 6 0 1.252560 1.357244 0.324614 4 6 0 0.815249 0.687188 1.437942 5 1 0 0.280100 -1.243079 2.186099 6 1 0 0.269041 1.209968 2.198125 7 6 0 -0.347378 -0.686311 -1.085691 8 1 0 0.051983 -1.328262 -1.836408 9 6 0 -0.343621 0.684082 -1.086528 10 1 0 0.065124 1.323016 -1.834152 11 1 0 1.088152 2.416051 0.251177 12 1 0 1.097930 -2.422212 0.225143 13 6 0 2.380964 0.783986 -0.512478 14 1 0 2.355445 1.187441 -1.515723 15 1 0 3.308265 1.122745 -0.062312 16 6 0 2.374420 -0.776236 -0.534103 17 1 0 2.326335 -1.151411 -1.547550 18 1 0 3.307165 -1.134998 -0.111822 19 6 0 -1.452387 1.150157 -0.223164 20 6 0 -1.458896 -1.144032 -0.220277 21 8 0 -2.001909 0.005087 0.352123 22 8 0 -1.875518 -2.235113 0.016309 23 8 0 -1.863731 2.244153 0.009881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366044 0.8948253 0.6725043 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6599894930 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009697 0.000082 0.000923 Ang= 1.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610360422 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000519846 0.000027824 -0.000365783 2 6 0.000587829 -0.000392521 0.000266352 3 6 -0.000045077 -0.000347203 -0.000237702 4 6 0.000107697 0.000745566 0.000308980 5 1 0.000021080 0.000011418 -0.000016306 6 1 -0.000012102 -0.000153238 -0.000073377 7 6 0.000130784 0.000031869 -0.000068459 8 1 -0.000266656 0.000107172 0.000006573 9 6 -0.000169685 -0.000099879 0.000161761 10 1 0.000100078 0.000014843 -0.000044578 11 1 -0.000104966 -0.000062102 0.000019731 12 1 0.000033516 0.000084603 0.000001468 13 6 0.000030769 -0.000095229 0.000037045 14 1 0.000062409 -0.000040052 -0.000061679 15 1 0.000046053 0.000042527 0.000003725 16 6 0.000019804 0.000131349 -0.000013130 17 1 -0.000033307 0.000009776 0.000069926 18 1 -0.000033514 -0.000020011 0.000000704 19 6 0.000048736 -0.000179704 -0.000200743 20 6 -0.000177739 0.000243827 -0.000063325 21 8 -0.000061961 0.000050609 0.000000427 22 8 0.000181104 -0.000151672 0.000109149 23 8 0.000054992 0.000040228 0.000159239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745566 RMS 0.000185628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533736 RMS 0.000083350 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 24 29 30 32 33 34 35 36 37 38 43 44 46 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10673 0.00038 0.00310 0.01061 0.01426 Eigenvalues --- 0.01611 0.01688 0.01939 0.02068 0.02678 Eigenvalues --- 0.03095 0.03310 0.03481 0.03575 0.03788 Eigenvalues --- 0.04011 0.04779 0.05051 0.05183 0.05538 Eigenvalues --- 0.05657 0.06074 0.07182 0.07380 0.09150 Eigenvalues --- 0.09305 0.09802 0.10042 0.10688 0.10990 Eigenvalues --- 0.11807 0.13292 0.13499 0.13743 0.14539 Eigenvalues --- 0.15613 0.17668 0.21412 0.22733 0.27127 Eigenvalues --- 0.28283 0.28762 0.29329 0.29567 0.29675 Eigenvalues --- 0.30017 0.30148 0.30217 0.30336 0.30398 Eigenvalues --- 0.30683 0.30900 0.32134 0.33791 0.36742 Eigenvalues --- 0.39001 0.43517 0.44305 0.46422 0.51271 Eigenvalues --- 0.62064 0.76711 0.90694 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.60691 0.55781 0.19707 -0.17710 -0.15048 R13 D58 D71 A27 D33 1 -0.10959 0.10749 -0.10132 -0.10062 0.09887 RFO step: Lambda0=1.653103793D-09 Lambda=-4.71161978D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02486509 RMS(Int)= 0.00044242 Iteration 2 RMS(Cart)= 0.00053613 RMS(Int)= 0.00011457 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58963 0.00053 0.00000 0.00433 0.00433 2.59396 R2 2.63794 0.00015 0.00000 0.00080 0.00079 2.63873 R3 2.02621 -0.00001 0.00000 -0.00038 -0.00038 2.02583 R4 4.21043 -0.00002 0.00000 -0.00804 -0.00806 4.20237 R5 2.02988 -0.00006 0.00000 -0.00102 -0.00102 2.02885 R6 2.86828 0.00001 0.00000 -0.00050 -0.00050 2.86778 R7 2.59087 -0.00037 0.00000 -0.00264 -0.00264 2.58822 R8 4.22229 -0.00007 0.00000 -0.00547 -0.00546 4.21682 R9 2.02958 -0.00003 0.00000 -0.00016 -0.00016 2.02942 R10 2.86756 0.00011 0.00000 0.00100 0.00102 2.86858 R11 2.02608 0.00001 0.00000 0.00017 0.00017 2.02625 R12 2.01339 -0.00027 0.00000 -0.00232 -0.00232 2.01107 R13 2.58968 -0.00021 0.00000 -0.00034 -0.00043 2.58925 R14 2.79904 -0.00008 0.00000 0.00001 -0.00002 2.79903 R15 2.01258 0.00004 0.00000 0.00006 0.00006 2.01264 R16 2.79781 -0.00004 0.00000 -0.00173 -0.00174 2.79606 R17 2.04399 0.00002 0.00000 0.00000 0.00000 2.04399 R18 2.05041 -0.00001 0.00000 -0.00041 -0.00041 2.05001 R19 2.94870 -0.00008 0.00000 -0.00089 -0.00086 2.94784 R20 2.04418 -0.00004 0.00000 -0.00043 -0.00043 2.04375 R21 2.05020 0.00002 0.00000 0.00035 0.00035 2.05054 R22 2.63487 -0.00001 0.00000 -0.00021 -0.00015 2.63473 R23 2.25214 -0.00004 0.00000 0.00125 0.00125 2.25339 R24 2.63410 0.00005 0.00000 -0.00053 -0.00047 2.63363 R25 2.25187 0.00012 0.00000 0.00075 0.00075 2.25262 A1 2.07515 -0.00010 0.00000 -0.00278 -0.00293 2.07222 A2 2.09446 0.00005 0.00000 0.00175 0.00182 2.09628 A3 2.08555 0.00005 0.00000 0.00107 0.00116 2.08670 A4 1.71048 -0.00012 0.00000 -0.00201 -0.00188 1.70860 A5 2.07895 0.00007 0.00000 0.00288 0.00287 2.08182 A6 2.09833 -0.00004 0.00000 -0.00798 -0.00817 2.09016 A7 1.71808 0.00003 0.00000 -0.00255 -0.00253 1.71555 A8 1.63774 0.00003 0.00000 0.01278 0.01264 1.65038 A9 2.03418 0.00000 0.00000 0.00180 0.00196 2.03614 A10 1.70899 0.00003 0.00000 -0.00008 0.00004 1.70903 A11 2.08117 -0.00011 0.00000 -0.00388 -0.00387 2.07730 A12 2.09499 0.00008 0.00000 0.00766 0.00746 2.10246 A13 1.71578 0.00002 0.00000 0.00380 0.00382 1.71960 A14 1.63986 -0.00004 0.00000 -0.01014 -0.01026 1.62960 A15 2.03593 0.00002 0.00000 -0.00117 -0.00100 2.03493 A16 2.07460 0.00003 0.00000 0.00232 0.00217 2.07677 A17 2.08710 -0.00017 0.00000 -0.00635 -0.00626 2.08084 A18 2.09434 0.00014 0.00000 0.00302 0.00309 2.09742 A19 1.55861 -0.00005 0.00000 0.00152 0.00157 1.56018 A20 1.87759 0.00004 0.00000 0.00605 0.00593 1.88352 A21 1.65166 0.00001 0.00000 -0.00887 -0.00879 1.64287 A22 2.21562 -0.00003 0.00000 -0.00157 -0.00164 2.21398 A23 2.10223 0.00002 0.00000 0.00192 0.00195 2.10418 A24 1.88750 0.00001 0.00000 -0.00009 -0.00004 1.88746 A25 1.87848 0.00004 0.00000 -0.00468 -0.00481 1.87367 A26 1.55922 0.00003 0.00000 -0.00459 -0.00458 1.55465 A27 1.64272 -0.00003 0.00000 0.00946 0.00955 1.65227 A28 2.21606 -0.00006 0.00000 -0.00053 -0.00060 2.21546 A29 1.88851 0.00001 0.00000 -0.00008 -0.00004 1.88846 A30 2.10357 0.00003 0.00000 0.00114 0.00118 2.10474 A31 1.93179 0.00002 0.00000 -0.00281 -0.00260 1.92920 A32 1.86367 -0.00004 0.00000 0.00564 0.00583 1.86950 A33 1.96304 0.00007 0.00000 -0.00107 -0.00174 1.96130 A34 1.86348 0.00002 0.00000 -0.00114 -0.00124 1.86224 A35 1.93908 -0.00008 0.00000 -0.00162 -0.00144 1.93764 A36 1.89812 0.00001 0.00000 0.00140 0.00160 1.89972 A37 1.96253 -0.00003 0.00000 0.00210 0.00139 1.96392 A38 1.93070 0.00002 0.00000 0.00239 0.00263 1.93333 A39 1.86567 0.00001 0.00000 -0.00523 -0.00503 1.86064 A40 1.93902 -0.00002 0.00000 -0.00119 -0.00098 1.93804 A41 1.89826 0.00002 0.00000 -0.00005 0.00015 1.89842 A42 1.86313 -0.00001 0.00000 0.00176 0.00165 1.86478 A43 1.85170 0.00006 0.00000 0.00029 0.00023 1.85194 A44 2.29359 -0.00021 0.00000 -0.00233 -0.00231 2.29128 A45 2.13785 0.00015 0.00000 0.00206 0.00209 2.13994 A46 1.85200 0.00006 0.00000 -0.00047 -0.00054 1.85146 A47 2.29336 -0.00029 0.00000 -0.00290 -0.00287 2.29049 A48 2.13778 0.00023 0.00000 0.00339 0.00342 2.14121 A49 1.93270 -0.00015 0.00000 -0.00047 -0.00045 1.93225 D1 -1.12988 -0.00001 0.00000 -0.00660 -0.00656 -1.13645 D2 -2.95123 0.00001 0.00000 -0.00319 -0.00324 -2.95447 D3 0.60170 -0.00006 0.00000 0.00538 0.00525 0.60694 D4 1.75838 0.00001 0.00000 -0.00628 -0.00621 1.75217 D5 -0.06297 0.00003 0.00000 -0.00287 -0.00289 -0.06586 D6 -2.79323 -0.00004 0.00000 0.00570 0.00560 -2.78763 D7 -0.00674 0.00005 0.00000 0.01682 0.01681 0.01007 D8 2.88672 0.00004 0.00000 0.01275 0.01279 2.89950 D9 -2.89632 0.00003 0.00000 0.01640 0.01636 -2.87996 D10 -0.00286 0.00002 0.00000 0.01232 0.01233 0.00947 D11 -3.04505 -0.00006 0.00000 -0.01429 -0.01431 -3.05936 D12 0.99004 -0.00002 0.00000 -0.01464 -0.01461 0.97543 D13 -0.94199 -0.00004 0.00000 -0.01253 -0.01251 -0.95450 D14 -0.93023 -0.00001 0.00000 -0.01245 -0.01244 -0.94266 D15 3.10487 0.00003 0.00000 -0.01281 -0.01274 3.09213 D16 1.17283 0.00000 0.00000 -0.01069 -0.01064 1.16219 D17 1.12175 0.00000 0.00000 -0.00842 -0.00825 1.11351 D18 -1.12634 0.00004 0.00000 -0.00877 -0.00855 -1.13489 D19 -3.05838 0.00001 0.00000 -0.00665 -0.00645 -3.06482 D20 -0.55333 0.00004 0.00000 -0.05051 -0.05050 -0.60383 D21 -2.73253 0.00007 0.00000 -0.05235 -0.05227 -2.78480 D22 1.52860 0.00006 0.00000 -0.05273 -0.05275 1.47586 D23 1.21939 -0.00009 0.00000 -0.04659 -0.04665 1.17274 D24 -0.95981 -0.00006 0.00000 -0.04843 -0.04842 -1.00823 D25 -2.98186 -0.00007 0.00000 -0.04880 -0.04889 -3.03075 D26 2.98943 -0.00004 0.00000 -0.04248 -0.04252 2.94691 D27 0.81022 -0.00001 0.00000 -0.04432 -0.04429 0.76594 D28 -1.21182 -0.00002 0.00000 -0.04470 -0.04476 -1.25659 D29 1.13175 -0.00002 0.00000 -0.00634 -0.00638 1.12537 D30 -1.76066 0.00003 0.00000 -0.00089 -0.00095 -1.76162 D31 2.95010 0.00000 0.00000 -0.00301 -0.00295 2.94714 D32 0.05769 0.00005 0.00000 0.00244 0.00247 0.06016 D33 -0.60064 -0.00001 0.00000 0.00386 0.00397 -0.59667 D34 2.79013 0.00004 0.00000 0.00931 0.00940 2.79953 D35 -0.97231 -0.00011 0.00000 -0.01582 -0.01584 -0.98816 D36 3.06185 -0.00006 0.00000 -0.01229 -0.01227 3.04958 D37 0.95769 -0.00010 0.00000 -0.01336 -0.01336 0.94433 D38 -3.08849 0.00000 0.00000 -0.01272 -0.01278 -3.10127 D39 0.94568 0.00004 0.00000 -0.00919 -0.00921 0.93647 D40 -1.15849 0.00001 0.00000 -0.01025 -0.01030 -1.16879 D41 1.14085 -0.00002 0.00000 -0.01007 -0.01028 1.13057 D42 -1.10817 0.00002 0.00000 -0.00654 -0.00670 -1.11487 D43 3.07085 -0.00001 0.00000 -0.00761 -0.00779 3.06306 D44 2.75836 0.00000 0.00000 -0.05400 -0.05407 2.70429 D45 -1.50291 0.00001 0.00000 -0.05363 -0.05360 -1.55652 D46 0.57786 0.00004 0.00000 -0.04891 -0.04890 0.52896 D47 0.98673 -0.00003 0.00000 -0.04923 -0.04925 0.93748 D48 3.00864 -0.00002 0.00000 -0.04885 -0.04878 2.95986 D49 -1.19378 0.00001 0.00000 -0.04413 -0.04408 -1.23785 D50 -0.78211 -0.00004 0.00000 -0.04800 -0.04803 -0.83014 D51 1.23980 -0.00003 0.00000 -0.04762 -0.04756 1.19224 D52 -2.96262 0.00000 0.00000 -0.04290 -0.04285 -3.00547 D53 -0.01002 -0.00005 0.00000 0.01824 0.01826 0.00824 D54 1.78670 -0.00001 0.00000 0.00783 0.00777 1.79447 D55 -1.76575 -0.00004 0.00000 0.00952 0.00948 -1.75627 D56 -1.80496 0.00000 0.00000 0.01188 0.01196 -1.79299 D57 -0.00823 0.00004 0.00000 0.00147 0.00147 -0.00677 D58 2.72250 0.00001 0.00000 0.00315 0.00318 2.72568 D59 1.75499 -0.00002 0.00000 0.01067 0.01073 1.76571 D60 -2.73147 0.00002 0.00000 0.00025 0.00023 -2.73124 D61 -0.00074 -0.00001 0.00000 0.00194 0.00194 0.00120 D62 1.83647 0.00004 0.00000 -0.00139 -0.00146 1.83501 D63 -1.29443 0.00004 0.00000 -0.00306 -0.00312 -1.29755 D64 -2.84245 -0.00001 0.00000 -0.00467 -0.00465 -2.84710 D65 0.30984 -0.00001 0.00000 -0.00634 -0.00631 0.30353 D66 -0.08700 -0.00001 0.00000 -0.00450 -0.00448 -0.09149 D67 3.06528 -0.00001 0.00000 -0.00616 -0.00615 3.05914 D68 -1.83307 -0.00001 0.00000 0.00279 0.00286 -1.83021 D69 1.29871 -0.00004 0.00000 0.00489 0.00495 1.30366 D70 0.08818 0.00003 0.00000 0.00132 0.00131 0.08949 D71 -3.06322 0.00000 0.00000 0.00342 0.00340 -3.05982 D72 2.85030 -0.00002 0.00000 0.00244 0.00242 2.85272 D73 -0.30110 -0.00005 0.00000 0.00454 0.00451 -0.29659 D74 -0.01725 0.00005 0.00000 0.06700 0.06700 0.04974 D75 2.15737 0.00004 0.00000 0.07083 0.07076 2.22813 D76 -2.08007 0.00003 0.00000 0.07225 0.07229 -2.00777 D77 -2.19376 0.00003 0.00000 0.07277 0.07283 -2.12093 D78 -0.01913 0.00002 0.00000 0.07660 0.07659 0.05746 D79 2.02661 0.00001 0.00000 0.07802 0.07813 2.10474 D80 2.04330 0.00005 0.00000 0.07425 0.07421 2.11751 D81 -2.06526 0.00004 0.00000 0.07808 0.07797 -1.98729 D82 -0.01951 0.00003 0.00000 0.07950 0.07951 0.05999 D83 -0.14699 -0.00002 0.00000 -0.00431 -0.00429 -0.15128 D84 3.00333 0.00001 0.00000 -0.00615 -0.00613 2.99720 D85 0.14657 0.00001 0.00000 0.00539 0.00537 0.15194 D86 -3.00453 0.00001 0.00000 0.00683 0.00681 -2.99773 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.129309 0.001800 NO RMS Displacement 0.024860 0.001200 NO Predicted change in Energy=-2.580652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.765004 2.001850 -0.247396 2 6 0 -4.457126 1.774553 0.101891 3 6 0 -5.444319 4.302414 0.285570 4 6 0 -6.270945 3.299390 -0.146301 5 1 0 -6.309565 1.263601 -0.802078 6 1 0 -7.203752 3.535865 -0.619236 7 6 0 -3.498823 2.989386 -1.495334 8 1 0 -2.545126 2.655504 -1.161360 9 6 0 -3.998646 4.262531 -1.413782 10 1 0 -3.513741 5.115106 -0.998687 11 1 0 -5.769889 5.321668 0.193744 12 1 0 -4.007847 0.828115 -0.132779 13 6 0 -4.371259 4.022585 1.322164 14 1 0 -3.564266 4.737539 1.235392 15 1 0 -4.821161 4.177154 2.297111 16 6 0 -3.834311 2.560223 1.241111 17 1 0 -2.755123 2.546106 1.171775 18 1 0 -4.097400 2.040411 2.156546 19 6 0 -5.035442 4.419740 -2.457617 20 6 0 -4.198799 2.288739 -2.596708 21 8 0 -5.184979 3.164808 -3.046414 22 8 0 -4.037332 1.205257 -3.066755 23 8 0 -5.672902 5.368741 -2.796684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372665 0.000000 3 C 2.383167 2.719994 0.000000 4 C 1.396355 2.382576 1.369628 0.000000 5 H 1.072022 2.123621 3.341559 2.139152 0.000000 6 H 2.135758 3.341586 2.121762 1.072247 2.448711 7 C 2.769143 2.223801 2.946289 3.098493 3.370343 8 H 3.410308 2.455120 3.634727 3.914928 4.029575 9 C 3.096958 2.949152 2.231447 2.774435 3.835115 10 H 3.914713 3.641502 2.457014 3.409628 4.763337 11 H 3.349003 3.783360 1.073922 2.110995 4.213173 12 H 2.116220 1.073623 3.782752 3.350969 2.436291 13 C 2.913660 2.559313 1.517988 2.507630 3.985151 14 H 3.811286 3.295650 2.150836 3.362062 4.874033 15 H 3.478118 3.274753 2.109576 2.973652 4.506563 16 C 2.501001 1.517563 2.557422 2.899735 3.461608 17 H 3.371890 2.153313 3.331929 3.829591 4.263211 18 H 2.925975 2.102782 3.229767 3.407702 3.774992 19 C 3.356118 3.725928 2.775973 2.850234 3.784893 20 C 2.838058 2.759267 3.730112 3.364477 2.954140 21 O 3.086001 3.517727 3.530372 3.099692 3.149020 22 O 3.401205 3.246636 4.775990 4.231250 3.208615 23 O 4.224133 4.774728 3.269495 3.415318 4.608250 6 7 8 9 10 6 H 0.000000 7 C 3.846126 0.000000 8 H 4.771973 1.064215 0.000000 9 C 3.381131 1.370173 2.181507 0.000000 10 H 4.031645 2.183017 2.648456 1.065045 0.000000 11 H 2.430224 3.667461 4.398163 2.615954 2.560227 12 H 4.216913 2.605140 2.556732 3.665551 4.401389 13 C 3.468277 3.125211 3.372174 2.771608 2.704679 14 H 4.257877 3.243022 3.334357 2.726250 2.266323 15 H 3.820087 4.188319 4.410984 3.801914 3.667613 16 C 3.970629 2.790137 2.728175 3.158055 3.412753 17 H 4.896697 2.804114 2.345119 3.343287 3.447632 18 H 4.426146 3.820350 3.714349 4.206520 4.444086 19 C 2.976986 2.309350 3.315793 1.479612 2.219816 20 C 3.807291 1.481181 2.220220 2.309812 3.318332 21 O 3.178730 2.297769 3.283541 2.297361 3.284796 22 O 4.631231 2.437719 2.821423 3.475737 4.453984 23 O 3.231751 3.475840 4.451845 2.437058 2.821188 11 12 13 14 15 11 H 0.000000 12 H 4.837709 0.000000 13 C 2.217457 3.528961 0.000000 14 H 2.508189 4.165604 1.081631 0.000000 15 H 2.575684 4.216860 1.084816 1.738121 0.000000 16 C 3.531149 2.217631 1.559931 2.194006 2.168750 17 H 4.212969 2.494528 2.194197 2.336908 2.862729 18 H 4.173303 2.592044 2.167996 2.899527 2.260367 19 C 2.895273 4.400067 3.858188 3.987941 4.765733 20 C 4.410625 2.870685 4.288767 4.591759 5.282321 21 O 3.936089 3.915998 4.525748 4.840874 5.450731 22 O 5.529689 2.958263 5.226037 5.586527 6.182041 23 O 2.992371 5.521420 4.524524 4.593735 5.300198 16 17 18 19 20 16 C 0.000000 17 H 1.081506 0.000000 18 H 1.085100 1.739887 0.000000 19 C 4.310580 4.677910 5.275569 0.000000 20 C 3.864636 4.043748 4.760817 2.293574 0.000000 21 O 4.535713 4.907149 5.433037 1.394237 1.393658 22 O 4.520493 4.626778 5.289987 3.420552 1.192036 23 O 5.250902 5.677091 6.172072 1.192445 3.420436 21 22 23 21 O 0.000000 22 O 2.270980 0.000000 23 O 2.271069 4.481364 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811241 -0.693997 1.433138 2 6 0 1.251453 -1.355822 0.314026 3 6 0 1.253264 1.364171 0.315977 4 6 0 0.819011 0.702336 1.433690 5 1 0 0.259496 -1.220086 2.186821 6 1 0 0.278382 1.228536 2.195627 7 6 0 -0.339065 -0.680404 -1.085743 8 1 0 0.068951 -1.314016 -1.837150 9 6 0 -0.349240 0.689727 -1.082760 10 1 0 0.054213 1.334384 -1.828389 11 1 0 1.093113 2.423549 0.242643 12 1 0 1.090329 -2.414149 0.232481 13 6 0 2.366594 0.784524 -0.537716 14 1 0 2.296247 1.151002 -1.552936 15 1 0 3.303288 1.156388 -0.136283 16 6 0 2.388555 -0.774931 -0.506073 17 1 0 2.387104 -1.183695 -1.507354 18 1 0 3.309534 -1.101673 -0.034397 19 6 0 -1.461717 1.141756 -0.218285 20 6 0 -1.447265 -1.151767 -0.223415 21 8 0 -1.998416 -0.010074 0.355421 22 8 0 -1.854408 -2.248951 0.003234 23 8 0 -1.884381 2.232300 0.014083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368919 0.8960155 0.6729388 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9239575052 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001437 0.000326 -0.002741 Ang= 0.36 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610301017 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001567833 0.000339864 0.000662783 2 6 -0.001649566 0.000543232 -0.000324876 3 6 0.000811888 0.001099834 0.000091444 4 6 -0.000987923 -0.002318108 -0.000664965 5 1 -0.000134613 -0.000088877 0.000129622 6 1 0.000083399 0.000565798 0.000120742 7 6 -0.000382666 -0.000234748 0.000136634 8 1 0.000795468 -0.000294637 0.000104857 9 6 -0.000337528 0.000183375 0.000684487 10 1 0.000036999 0.000020200 -0.000508749 11 1 0.000186115 0.000224222 0.000127037 12 1 -0.000057710 -0.000274448 -0.000148786 13 6 0.000123590 -0.000007298 -0.000066707 14 1 -0.000090984 0.000111890 0.000286227 15 1 -0.000251910 -0.000181439 -0.000013751 16 6 -0.000247518 -0.000068290 0.000070623 17 1 0.000140849 0.000020370 -0.000224648 18 1 0.000253833 0.000083408 0.000051116 19 6 -0.000306215 0.001495139 -0.000275448 20 6 0.001055071 -0.000203395 0.000020926 21 8 -0.000309997 -0.000143634 -0.000536605 22 8 -0.000598307 0.000513258 0.000048360 23 8 0.000299889 -0.001385716 0.000229677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002318108 RMS 0.000593484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001328437 RMS 0.000252868 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 30 31 32 34 35 36 37 38 43 44 46 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10574 0.00117 0.00485 0.01085 0.01408 Eigenvalues --- 0.01596 0.01684 0.01976 0.02099 0.02685 Eigenvalues --- 0.03099 0.03325 0.03457 0.03559 0.03784 Eigenvalues --- 0.04009 0.04773 0.05041 0.05186 0.05542 Eigenvalues --- 0.05657 0.06071 0.07193 0.07377 0.09152 Eigenvalues --- 0.09329 0.09804 0.10065 0.10687 0.10998 Eigenvalues --- 0.11797 0.13362 0.13482 0.13778 0.14535 Eigenvalues --- 0.15623 0.17663 0.21438 0.22732 0.27121 Eigenvalues --- 0.28295 0.28762 0.29330 0.29564 0.29675 Eigenvalues --- 0.30019 0.30148 0.30231 0.30337 0.30398 Eigenvalues --- 0.30694 0.30878 0.32168 0.33827 0.36732 Eigenvalues --- 0.39016 0.43674 0.44383 0.46348 0.51278 Eigenvalues --- 0.62063 0.76814 0.90741 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.60225 0.56362 0.19732 -0.17722 -0.15072 D58 R13 D71 A27 D33 1 0.11189 -0.10978 -0.10272 -0.10199 0.10162 RFO step: Lambda0=7.082343412D-07 Lambda=-1.29070790D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01551817 RMS(Int)= 0.00019420 Iteration 2 RMS(Cart)= 0.00022899 RMS(Int)= 0.00005169 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59396 -0.00123 0.00000 -0.00346 -0.00347 2.59049 R2 2.63873 -0.00044 0.00000 -0.00045 -0.00046 2.63827 R3 2.02583 0.00006 0.00000 0.00030 0.00030 2.02613 R4 4.20237 0.00016 0.00000 0.01268 0.01268 4.21505 R5 2.02885 0.00025 0.00000 0.00075 0.00075 2.02960 R6 2.86778 0.00011 0.00000 0.00030 0.00029 2.86807 R7 2.58822 0.00129 0.00000 0.00230 0.00229 2.59051 R8 4.21682 -0.00001 0.00000 -0.00108 -0.00108 4.21574 R9 2.02942 0.00015 0.00000 0.00022 0.00022 2.02963 R10 2.86858 -0.00011 0.00000 -0.00051 -0.00050 2.86808 R11 2.02625 0.00000 0.00000 -0.00007 -0.00007 2.02619 R12 2.01107 0.00084 0.00000 0.00169 0.00169 2.01276 R13 2.58925 0.00050 0.00000 0.00017 0.00014 2.58939 R14 2.79903 -0.00003 0.00000 -0.00081 -0.00082 2.79821 R15 2.01264 -0.00017 0.00000 0.00006 0.00006 2.01270 R16 2.79606 0.00033 0.00000 0.00204 0.00203 2.79809 R17 2.04399 -0.00002 0.00000 0.00008 0.00008 2.04407 R18 2.05001 0.00007 0.00000 0.00032 0.00032 2.05032 R19 2.94784 -0.00001 0.00000 0.00032 0.00032 2.94817 R20 2.04375 0.00015 0.00000 0.00031 0.00031 2.04406 R21 2.05054 -0.00006 0.00000 -0.00021 -0.00021 2.05033 R22 2.63473 0.00008 0.00000 -0.00031 -0.00028 2.63444 R23 2.25339 -0.00133 0.00000 -0.00147 -0.00147 2.25192 R24 2.63363 0.00010 0.00000 0.00083 0.00086 2.63449 R25 2.25262 -0.00057 0.00000 -0.00054 -0.00054 2.25208 A1 2.07222 0.00036 0.00000 0.00260 0.00254 2.07476 A2 2.09628 -0.00014 0.00000 -0.00128 -0.00125 2.09503 A3 2.08670 -0.00020 0.00000 -0.00106 -0.00103 2.08568 A4 1.70860 0.00027 0.00000 0.00075 0.00082 1.70942 A5 2.08182 -0.00017 0.00000 -0.00188 -0.00189 2.07993 A6 2.09016 0.00010 0.00000 0.00614 0.00605 2.09620 A7 1.71555 -0.00006 0.00000 0.00155 0.00155 1.71710 A8 1.65038 -0.00015 0.00000 -0.01070 -0.01075 1.63962 A9 2.03614 0.00004 0.00000 -0.00083 -0.00076 2.03538 A10 1.70903 -0.00002 0.00000 -0.00034 -0.00027 1.70876 A11 2.07730 0.00022 0.00000 0.00271 0.00270 2.08000 A12 2.10246 -0.00022 0.00000 -0.00518 -0.00527 2.09719 A13 1.71960 -0.00002 0.00000 -0.00240 -0.00239 1.71721 A14 1.62960 0.00011 0.00000 0.00889 0.00884 1.63844 A15 2.03493 -0.00004 0.00000 0.00002 0.00009 2.03502 A16 2.07677 -0.00024 0.00000 -0.00173 -0.00179 2.07498 A17 2.08084 0.00068 0.00000 0.00492 0.00496 2.08579 A18 2.09742 -0.00045 0.00000 -0.00275 -0.00273 2.09470 A19 1.56018 0.00010 0.00000 -0.00083 -0.00082 1.55937 A20 1.88352 -0.00008 0.00000 -0.00500 -0.00503 1.87849 A21 1.64287 0.00008 0.00000 0.00365 0.00368 1.64654 A22 2.21398 0.00011 0.00000 0.00145 0.00141 2.21539 A23 2.10418 -0.00004 0.00000 -0.00097 -0.00096 2.10322 A24 1.88746 -0.00011 0.00000 0.00053 0.00055 1.88801 A25 1.87367 -0.00009 0.00000 0.00433 0.00429 1.87797 A26 1.55465 0.00001 0.00000 0.00360 0.00360 1.55825 A27 1.65227 0.00017 0.00000 -0.00401 -0.00398 1.64829 A28 2.21546 0.00011 0.00000 0.00023 0.00019 2.21565 A29 1.88846 -0.00009 0.00000 -0.00049 -0.00047 1.88799 A30 2.10474 -0.00006 0.00000 -0.00172 -0.00170 2.10304 A31 1.92920 -0.00002 0.00000 0.00177 0.00187 1.93106 A32 1.86950 0.00006 0.00000 -0.00459 -0.00450 1.86500 A33 1.96130 -0.00013 0.00000 0.00199 0.00168 1.96298 A34 1.86224 -0.00002 0.00000 0.00100 0.00096 1.86320 A35 1.93764 0.00016 0.00000 0.00095 0.00103 1.93867 A36 1.89972 -0.00004 0.00000 -0.00145 -0.00136 1.89836 A37 1.96392 0.00009 0.00000 -0.00059 -0.00091 1.96301 A38 1.93333 -0.00002 0.00000 -0.00199 -0.00188 1.93145 A39 1.86064 -0.00002 0.00000 0.00369 0.00378 1.86442 A40 1.93804 0.00000 0.00000 0.00047 0.00056 1.93860 A41 1.89842 -0.00005 0.00000 -0.00017 -0.00008 1.89834 A42 1.86478 0.00000 0.00000 -0.00129 -0.00134 1.86344 A43 1.85194 0.00005 0.00000 0.00018 0.00015 1.85209 A44 2.29128 0.00051 0.00000 0.00127 0.00128 2.29257 A45 2.13994 -0.00056 0.00000 -0.00147 -0.00146 2.13848 A46 1.85146 0.00021 0.00000 0.00056 0.00053 1.85199 A47 2.29049 0.00046 0.00000 0.00227 0.00229 2.29277 A48 2.14121 -0.00067 0.00000 -0.00284 -0.00283 2.13838 A49 1.93225 -0.00006 0.00000 0.00015 0.00016 1.93242 D1 -1.13645 0.00004 0.00000 0.00525 0.00526 -1.13118 D2 -2.95447 -0.00001 0.00000 0.00350 0.00347 -2.95100 D3 0.60694 0.00006 0.00000 -0.00541 -0.00547 0.60147 D4 1.75217 0.00007 0.00000 0.00627 0.00630 1.75846 D5 -0.06586 0.00002 0.00000 0.00452 0.00450 -0.06135 D6 -2.78763 0.00008 0.00000 -0.00440 -0.00444 -2.79207 D7 0.01007 -0.00003 0.00000 -0.00942 -0.00942 0.00065 D8 2.89950 -0.00011 0.00000 -0.00790 -0.00788 2.89162 D9 -2.87996 -0.00007 0.00000 -0.01039 -0.01041 -2.89037 D10 0.00947 -0.00014 0.00000 -0.00887 -0.00887 0.00060 D11 -3.05936 0.00012 0.00000 0.00407 0.00407 -3.05530 D12 0.97543 -0.00002 0.00000 0.00408 0.00410 0.97953 D13 -0.95450 0.00009 0.00000 0.00315 0.00316 -0.95135 D14 -0.94266 0.00000 0.00000 0.00269 0.00270 -0.93997 D15 3.09213 -0.00014 0.00000 0.00270 0.00273 3.09486 D16 1.16219 -0.00003 0.00000 0.00177 0.00179 1.16398 D17 1.11351 0.00001 0.00000 -0.00011 -0.00004 1.11347 D18 -1.13489 -0.00014 0.00000 -0.00010 0.00000 -1.13489 D19 -3.06482 -0.00003 0.00000 -0.00104 -0.00095 -3.06577 D20 -0.60383 -0.00006 0.00000 0.03516 0.03516 -0.56867 D21 -2.78480 -0.00010 0.00000 0.03652 0.03655 -2.74825 D22 1.47586 -0.00008 0.00000 0.03698 0.03697 1.51283 D23 1.17274 0.00019 0.00000 0.03084 0.03081 1.20355 D24 -1.00823 0.00014 0.00000 0.03220 0.03220 -0.97603 D25 -3.03075 0.00016 0.00000 0.03266 0.03262 -2.99813 D26 2.94691 0.00005 0.00000 0.02678 0.02676 2.97367 D27 0.76594 0.00001 0.00000 0.02813 0.02815 0.79409 D28 -1.25659 0.00003 0.00000 0.02860 0.02857 -1.22802 D29 1.12537 0.00003 0.00000 0.00558 0.00557 1.13094 D30 -1.76162 -0.00006 0.00000 0.00292 0.00289 -1.75873 D31 2.94714 0.00006 0.00000 0.00332 0.00335 2.95050 D32 0.06016 -0.00003 0.00000 0.00066 0.00067 0.06083 D33 -0.59667 -0.00004 0.00000 -0.00354 -0.00348 -0.60015 D34 2.79953 -0.00012 0.00000 -0.00620 -0.00616 2.79337 D35 -0.98816 0.00017 0.00000 0.00483 0.00481 -0.98334 D36 3.04958 0.00007 0.00000 0.00219 0.00220 3.05178 D37 0.94433 0.00012 0.00000 0.00373 0.00372 0.94805 D38 -3.10127 -0.00005 0.00000 0.00270 0.00267 -3.09860 D39 0.93647 -0.00015 0.00000 0.00006 0.00005 0.93652 D40 -1.16879 -0.00010 0.00000 0.00160 0.00158 -1.16721 D41 1.13057 -0.00003 0.00000 0.00125 0.00116 1.13174 D42 -1.11487 -0.00013 0.00000 -0.00138 -0.00145 -1.11633 D43 3.06306 -0.00008 0.00000 0.00016 0.00007 3.06313 D44 2.70429 0.00008 0.00000 0.03704 0.03701 2.74130 D45 -1.55652 0.00008 0.00000 0.03657 0.03658 -1.51994 D46 0.52896 -0.00002 0.00000 0.03298 0.03298 0.56194 D47 0.93748 0.00007 0.00000 0.03292 0.03290 0.97038 D48 2.95986 0.00007 0.00000 0.03244 0.03247 2.99233 D49 -1.23785 -0.00002 0.00000 0.02886 0.02888 -1.20897 D50 -0.83014 0.00005 0.00000 0.03098 0.03097 -0.79917 D51 1.19224 0.00004 0.00000 0.03051 0.03054 1.22278 D52 -3.00547 -0.00005 0.00000 0.02692 0.02694 -2.97853 D53 0.00824 0.00018 0.00000 -0.00604 -0.00603 0.00221 D54 1.79447 0.00018 0.00000 0.00253 0.00251 1.79698 D55 -1.75627 0.00006 0.00000 -0.00307 -0.00308 -1.75936 D56 -1.79299 0.00006 0.00000 -0.00142 -0.00139 -1.79438 D57 -0.00677 0.00005 0.00000 0.00715 0.00715 0.00038 D58 2.72568 -0.00007 0.00000 0.00155 0.00156 2.72724 D59 1.76571 0.00019 0.00000 -0.00370 -0.00368 1.76203 D60 -2.73124 0.00019 0.00000 0.00487 0.00486 -2.72639 D61 0.00120 0.00006 0.00000 -0.00073 -0.00073 0.00047 D62 1.83501 -0.00013 0.00000 -0.00005 -0.00006 1.83495 D63 -1.29755 0.00001 0.00000 0.00101 0.00099 -1.29656 D64 -2.84710 0.00003 0.00000 0.00106 0.00108 -2.84602 D65 0.30353 0.00017 0.00000 0.00211 0.00213 0.30566 D66 -0.09149 -0.00005 0.00000 0.00383 0.00383 -0.08766 D67 3.05914 0.00010 0.00000 0.00488 0.00488 3.06402 D68 -1.83021 -0.00002 0.00000 -0.00561 -0.00559 -1.83581 D69 1.30366 -0.00007 0.00000 -0.00813 -0.00811 1.29555 D70 0.08949 -0.00006 0.00000 -0.00259 -0.00260 0.08689 D71 -3.05982 -0.00012 0.00000 -0.00511 -0.00512 -3.06494 D72 2.85272 -0.00013 0.00000 -0.00725 -0.00726 2.84546 D73 -0.29659 -0.00018 0.00000 -0.00977 -0.00978 -0.30638 D74 0.04974 -0.00015 0.00000 -0.04539 -0.04539 0.00435 D75 2.22813 -0.00011 0.00000 -0.04810 -0.04813 2.18000 D76 -2.00777 -0.00014 0.00000 -0.04950 -0.04948 -2.05725 D77 -2.12093 -0.00015 0.00000 -0.04993 -0.04990 -2.17083 D78 0.05746 -0.00011 0.00000 -0.05263 -0.05264 0.00482 D79 2.10474 -0.00014 0.00000 -0.05404 -0.05399 2.05075 D80 2.11751 -0.00018 0.00000 -0.05082 -0.05084 2.06667 D81 -1.98729 -0.00015 0.00000 -0.05353 -0.05358 -2.04087 D82 0.05999 -0.00018 0.00000 -0.05493 -0.05493 0.00506 D83 -0.15128 0.00004 0.00000 0.00520 0.00520 -0.14608 D84 2.99720 0.00008 0.00000 0.00743 0.00743 3.00463 D85 0.15194 0.00001 0.00000 -0.00558 -0.00559 0.14635 D86 -2.99773 -0.00011 0.00000 -0.00649 -0.00649 -3.00422 Item Value Threshold Converged? Maximum Force 0.001328 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.085534 0.001800 NO RMS Displacement 0.015516 0.001200 NO Predicted change in Energy=-6.703675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.768134 2.003497 -0.240469 2 6 0 -4.462446 1.773950 0.108332 3 6 0 -5.442838 4.305570 0.281146 4 6 0 -6.271338 3.302717 -0.151378 5 1 0 -6.316077 1.261394 -0.786926 6 1 0 -7.200174 3.543265 -0.629957 7 6 0 -3.497085 2.982785 -1.498520 8 1 0 -2.544383 2.642754 -1.165066 9 6 0 -3.992465 4.257498 -1.413232 10 1 0 -3.502619 5.108419 -1.000470 11 1 0 -5.762195 5.326521 0.185113 12 1 0 -4.018264 0.823685 -0.122355 13 6 0 -4.384085 4.020605 1.330584 14 1 0 -3.586543 4.749226 1.275281 15 1 0 -4.857866 4.148347 2.298265 16 6 0 -3.824324 2.567610 1.233664 17 1 0 -2.747182 2.571563 1.134875 18 1 0 -4.052137 2.043534 2.155967 19 6 0 -5.030031 4.420549 -2.456929 20 6 0 -4.200277 2.286725 -2.600171 21 8 0 -5.181500 3.168496 -3.050982 22 8 0 -4.047605 1.202779 -3.071368 23 8 0 -5.668188 5.369794 -2.791235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370830 0.000000 3 C 2.382738 2.720319 0.000000 4 C 1.396110 2.382575 1.370841 0.000000 5 H 1.072182 2.121355 3.342205 2.138439 0.000000 6 H 2.138533 3.342260 2.121190 1.072212 2.452184 7 C 2.774772 2.230511 2.950072 3.100585 3.378797 8 H 3.414103 2.460758 3.641088 3.918329 4.034454 9 C 3.099821 2.950263 2.230876 2.774373 3.842925 10 H 3.917997 3.642718 2.459991 3.412817 4.770823 11 H 3.350171 3.783650 1.074036 2.113821 4.216267 12 H 2.113753 1.074019 3.783615 3.350042 2.431705 13 C 2.907323 2.558809 1.517723 2.504656 3.978654 14 H 3.820454 3.313797 2.151967 3.366878 4.885492 15 H 3.445887 3.254216 2.106105 2.951905 4.469818 16 C 2.503934 1.517718 2.558785 2.906303 3.463787 17 H 3.367554 2.152234 3.316956 3.822134 4.259915 18 H 2.947738 2.105669 3.250509 3.440093 3.794442 19 C 3.361492 3.729236 2.771404 2.847096 3.797774 20 C 2.847207 2.769054 3.731177 3.364242 2.969137 21 O 3.098442 3.527472 3.530483 3.100559 3.170213 22 O 3.408131 3.257118 4.776331 4.228601 3.219950 23 O 4.224730 4.774033 3.259276 3.406676 4.616922 6 7 8 9 10 6 H 0.000000 7 C 3.844659 0.000000 8 H 4.772174 1.065107 0.000000 9 C 3.378319 1.370245 2.183100 0.000000 10 H 4.032232 2.183210 2.650436 1.065076 0.000000 11 H 2.431486 3.668576 4.402261 2.613324 2.561027 12 H 4.216435 2.612885 2.562925 3.668528 4.404080 13 C 3.464380 3.141285 3.392823 2.781728 2.719216 14 H 4.259413 3.289726 3.388011 2.763091 2.305451 15 H 3.798290 4.198313 4.428733 3.812616 3.693248 16 C 3.977605 2.782855 2.719890 3.144845 3.398611 17 H 4.887533 2.768796 2.309963 3.299388 3.400886 18 H 4.463262 3.813863 3.696167 4.200521 4.433800 19 C 2.969338 2.309900 3.317817 1.480686 2.219780 20 C 3.802633 1.480747 2.219970 2.309969 3.317790 21 O 3.174406 2.298234 3.284428 2.298251 3.284287 22 O 4.623532 2.438307 2.822621 3.476171 4.454172 23 O 3.217811 3.476005 4.454136 2.438061 2.822206 11 12 13 14 15 11 H 0.000000 12 H 4.838529 0.000000 13 C 2.217365 3.530602 0.000000 14 H 2.501039 4.189229 1.081675 0.000000 15 H 2.582889 4.197345 1.084984 1.738912 0.000000 16 C 3.530778 2.217583 1.560103 2.194931 2.168020 17 H 4.193108 2.500270 2.194876 2.338047 2.880054 18 H 4.193635 2.584556 2.168008 2.883254 2.258248 19 C 2.887427 4.405830 3.862959 4.015106 4.766088 20 C 4.408828 2.883260 4.300113 4.632463 5.281357 21 O 3.932759 3.927863 4.534323 4.874336 5.447870 22 O 5.527182 2.973424 5.237418 5.628785 6.177851 23 O 2.978147 5.523791 4.523121 4.610304 5.296372 16 17 18 19 20 16 C 0.000000 17 H 1.081670 0.000000 18 H 1.084988 1.739066 0.000000 19 C 4.302044 4.640173 5.280652 0.000000 20 C 3.862451 4.017859 4.764656 2.293952 0.000000 21 O 4.534443 4.878897 5.445486 1.394088 1.394112 22 O 4.521716 4.610548 5.294518 3.420050 1.191752 23 O 5.239454 5.637084 6.176604 1.191667 3.420027 21 22 23 21 O 0.000000 22 O 2.269400 0.000000 23 O 2.269371 4.479818 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816106 -0.696008 1.434527 2 6 0 1.252423 -1.359762 0.317283 3 6 0 1.254961 1.360554 0.314081 4 6 0 0.817807 0.700100 1.432965 5 1 0 0.270762 -1.222472 2.192821 6 1 0 0.274224 1.229708 2.190375 7 6 0 -0.344959 -0.684930 -1.085625 8 1 0 0.059692 -1.324800 -1.834809 9 6 0 -0.345507 0.685314 -1.085691 10 1 0 0.058256 1.325635 -1.834926 11 1 0 1.095284 2.419738 0.235430 12 1 0 1.090685 -2.418786 0.240963 13 6 0 2.377573 0.778418 -0.525171 14 1 0 2.338405 1.164401 -1.534875 15 1 0 3.308521 1.129162 -0.092154 16 6 0 2.378198 -0.781678 -0.520522 17 1 0 2.344207 -1.173628 -1.528109 18 1 0 3.307226 -1.129056 -0.080712 19 6 0 -1.455779 1.146740 -0.221507 20 6 0 -1.455303 -1.147212 -0.221887 21 8 0 -2.002433 -0.000429 0.351775 22 8 0 -1.868537 -2.240264 0.012093 23 8 0 -1.869077 2.239554 0.013043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366992 0.8950826 0.6725629 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7095495033 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000280 -0.000210 0.002109 Ang= 0.24 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610367821 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015669 0.000001814 -0.000018084 2 6 -0.000024762 0.000002194 0.000026411 3 6 0.000057257 -0.000021238 -0.000063872 4 6 -0.000023031 0.000039672 0.000033151 5 1 -0.000002164 -0.000007720 0.000007376 6 1 0.000011304 -0.000012584 0.000008419 7 6 -0.000007104 -0.000050621 0.000087609 8 1 -0.000004562 0.000003538 -0.000020958 9 6 -0.000027469 -0.000007964 0.000101533 10 1 0.000022981 -0.000005051 -0.000020469 11 1 -0.000016618 -0.000013377 0.000003309 12 1 0.000007215 0.000002602 0.000000053 13 6 -0.000019606 0.000027414 0.000015606 14 1 -0.000005068 0.000007266 0.000015656 15 1 -0.000011195 0.000010787 -0.000012633 16 6 -0.000009417 -0.000026734 -0.000019746 17 1 -0.000000970 -0.000006303 -0.000015850 18 1 0.000030065 -0.000008770 -0.000005563 19 6 0.000119521 -0.000083907 -0.000045404 20 6 0.000055609 0.000071684 -0.000124399 21 8 -0.000072992 -0.000029115 0.000001672 22 8 -0.000003617 0.000000722 0.000066136 23 8 -0.000091048 0.000105691 -0.000019953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124399 RMS 0.000041508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138545 RMS 0.000017232 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 24 30 32 34 35 36 37 38 43 44 46 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10563 0.00079 0.00483 0.01096 0.01445 Eigenvalues --- 0.01591 0.01689 0.01967 0.02072 0.02678 Eigenvalues --- 0.03111 0.03315 0.03433 0.03565 0.03789 Eigenvalues --- 0.04010 0.04778 0.05037 0.05190 0.05520 Eigenvalues --- 0.05649 0.06077 0.07187 0.07393 0.09147 Eigenvalues --- 0.09316 0.09804 0.10078 0.10685 0.11003 Eigenvalues --- 0.11797 0.13336 0.13515 0.13825 0.14539 Eigenvalues --- 0.15629 0.17671 0.21453 0.22750 0.27132 Eigenvalues --- 0.28286 0.28762 0.29333 0.29570 0.29682 Eigenvalues --- 0.30020 0.30151 0.30253 0.30338 0.30400 Eigenvalues --- 0.30699 0.30885 0.32202 0.33843 0.36746 Eigenvalues --- 0.39078 0.43841 0.44530 0.46279 0.51293 Eigenvalues --- 0.62087 0.76951 0.90813 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.60172 0.56652 0.19684 -0.17760 -0.15126 D58 R13 D33 A27 D71 1 0.11159 -0.10922 0.10302 -0.10058 -0.09963 RFO step: Lambda0=2.828570711D-13 Lambda=-1.01863408D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00302712 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59049 -0.00001 0.00000 0.00014 0.00014 2.59063 R2 2.63827 0.00001 0.00000 0.00015 0.00015 2.63842 R3 2.02613 0.00000 0.00000 -0.00003 -0.00003 2.02610 R4 4.21505 -0.00001 0.00000 -0.00023 -0.00023 4.21482 R5 2.02960 0.00000 0.00000 -0.00002 -0.00002 2.02958 R6 2.86807 -0.00003 0.00000 -0.00002 -0.00002 2.86805 R7 2.59051 -0.00002 0.00000 -0.00036 -0.00036 2.59016 R8 4.21574 -0.00002 0.00000 0.00051 0.00051 4.21625 R9 2.02963 -0.00001 0.00000 -0.00005 -0.00005 2.02958 R10 2.86808 -0.00001 0.00000 -0.00011 -0.00011 2.86797 R11 2.02619 -0.00002 0.00000 -0.00007 -0.00007 2.02612 R12 2.01276 -0.00001 0.00000 -0.00017 -0.00017 2.01260 R13 2.58939 -0.00001 0.00000 -0.00015 -0.00015 2.58923 R14 2.79821 0.00001 0.00000 0.00012 0.00012 2.79833 R15 2.01270 0.00000 0.00000 0.00000 0.00000 2.01270 R16 2.79809 0.00005 0.00000 -0.00003 -0.00003 2.79806 R17 2.04407 0.00000 0.00000 -0.00002 -0.00002 2.04405 R18 2.05032 -0.00001 0.00000 -0.00004 -0.00004 2.05028 R19 2.94817 0.00004 0.00000 0.00018 0.00019 2.94835 R20 2.04406 0.00000 0.00000 -0.00001 -0.00001 2.04405 R21 2.05033 -0.00001 0.00000 -0.00003 -0.00003 2.05030 R22 2.63444 0.00002 0.00000 0.00005 0.00005 2.63449 R23 2.25192 0.00014 0.00000 0.00026 0.00026 2.25218 R24 2.63449 0.00001 0.00000 -0.00010 -0.00010 2.63439 R25 2.25208 -0.00003 0.00000 -0.00003 -0.00003 2.25205 A1 2.07476 0.00000 0.00000 0.00012 0.00012 2.07488 A2 2.09503 0.00000 0.00000 -0.00027 -0.00027 2.09476 A3 2.08568 0.00000 0.00000 0.00008 0.00008 2.08575 A4 1.70942 0.00001 0.00000 -0.00044 -0.00044 1.70898 A5 2.07993 0.00000 0.00000 -0.00007 -0.00007 2.07987 A6 2.09620 0.00001 0.00000 0.00073 0.00073 2.09693 A7 1.71710 0.00000 0.00000 0.00037 0.00037 1.71747 A8 1.63962 -0.00002 0.00000 -0.00076 -0.00076 1.63886 A9 2.03538 -0.00001 0.00000 -0.00033 -0.00032 2.03505 A10 1.70876 0.00002 0.00000 0.00033 0.00033 1.70909 A11 2.08000 -0.00001 0.00000 -0.00009 -0.00009 2.07991 A12 2.09719 0.00000 0.00000 -0.00054 -0.00054 2.09665 A13 1.71721 0.00000 0.00000 -0.00028 -0.00028 1.71693 A14 1.63844 -0.00001 0.00000 0.00052 0.00052 1.63896 A15 2.03502 0.00000 0.00000 0.00040 0.00040 2.03542 A16 2.07498 0.00000 0.00000 -0.00010 -0.00010 2.07487 A17 2.08579 -0.00001 0.00000 -0.00040 -0.00040 2.08539 A18 2.09470 0.00001 0.00000 0.00053 0.00053 2.09523 A19 1.55937 -0.00001 0.00000 -0.00075 -0.00074 1.55862 A20 1.87849 0.00000 0.00000 -0.00030 -0.00031 1.87819 A21 1.64654 0.00002 0.00000 0.00158 0.00158 1.64812 A22 2.21539 0.00001 0.00000 0.00006 0.00006 2.21545 A23 2.10322 0.00000 0.00000 -0.00016 -0.00016 2.10306 A24 1.88801 -0.00001 0.00000 -0.00004 -0.00004 1.88797 A25 1.87797 0.00000 0.00000 0.00035 0.00035 1.87831 A26 1.55825 0.00000 0.00000 0.00068 0.00069 1.55893 A27 1.64829 0.00001 0.00000 -0.00148 -0.00147 1.64682 A28 2.21565 0.00000 0.00000 -0.00011 -0.00011 2.21554 A29 1.88799 -0.00001 0.00000 0.00003 0.00003 1.88802 A30 2.10304 0.00000 0.00000 0.00019 0.00019 2.10323 A31 1.93106 0.00000 0.00000 0.00015 0.00016 1.93122 A32 1.86500 0.00000 0.00000 -0.00038 -0.00038 1.86461 A33 1.96298 -0.00001 0.00000 0.00003 0.00003 1.96301 A34 1.86320 -0.00001 0.00000 0.00012 0.00011 1.86332 A35 1.93867 0.00001 0.00000 -0.00006 -0.00005 1.93862 A36 1.89836 0.00001 0.00000 0.00013 0.00013 1.89849 A37 1.96301 0.00000 0.00000 -0.00004 -0.00004 1.96297 A38 1.93145 -0.00001 0.00000 -0.00033 -0.00033 1.93112 A39 1.86442 0.00000 0.00000 0.00041 0.00041 1.86482 A40 1.93860 0.00001 0.00000 0.00002 0.00002 1.93862 A41 1.89834 0.00001 0.00000 0.00016 0.00017 1.89851 A42 1.86344 -0.00001 0.00000 -0.00021 -0.00021 1.86324 A43 1.85209 0.00002 0.00000 -0.00001 -0.00001 1.85208 A44 2.29257 -0.00001 0.00000 -0.00008 -0.00008 2.29249 A45 2.13848 0.00000 0.00000 0.00008 0.00008 2.13857 A46 1.85199 0.00004 0.00000 0.00004 0.00004 1.85204 A47 2.29277 -0.00006 0.00000 -0.00028 -0.00028 2.29250 A48 2.13838 0.00002 0.00000 0.00023 0.00023 2.13861 A49 1.93242 -0.00004 0.00000 -0.00008 -0.00008 1.93234 D1 -1.13118 0.00001 0.00000 0.00012 0.00012 -1.13107 D2 -2.95100 0.00000 0.00000 -0.00003 -0.00003 -2.95104 D3 0.60147 0.00000 0.00000 -0.00087 -0.00088 0.60060 D4 1.75846 0.00001 0.00000 -0.00020 -0.00020 1.75827 D5 -0.06135 0.00001 0.00000 -0.00035 -0.00035 -0.06170 D6 -2.79207 0.00000 0.00000 -0.00119 -0.00119 -2.79326 D7 0.00065 0.00001 0.00000 -0.00137 -0.00137 -0.00072 D8 2.89162 0.00000 0.00000 -0.00120 -0.00120 2.89043 D9 -2.89037 0.00000 0.00000 -0.00101 -0.00101 -2.89138 D10 0.00060 0.00000 0.00000 -0.00083 -0.00083 -0.00023 D11 -3.05530 0.00000 0.00000 0.00301 0.00301 -3.05228 D12 0.97953 -0.00001 0.00000 0.00331 0.00331 0.98284 D13 -0.95135 0.00000 0.00000 0.00284 0.00284 -0.94851 D14 -0.93997 0.00001 0.00000 0.00292 0.00292 -0.93705 D15 3.09486 0.00000 0.00000 0.00322 0.00322 3.09808 D16 1.16398 0.00000 0.00000 0.00275 0.00275 1.16673 D17 1.11347 0.00000 0.00000 0.00249 0.00249 1.11596 D18 -1.13489 -0.00001 0.00000 0.00279 0.00280 -1.13209 D19 -3.06577 0.00000 0.00000 0.00232 0.00232 -3.06345 D20 -0.56867 0.00000 0.00000 0.00513 0.00513 -0.56354 D21 -2.74825 0.00000 0.00000 0.00539 0.00539 -2.74286 D22 1.51283 0.00001 0.00000 0.00558 0.00558 1.51840 D23 1.20355 0.00001 0.00000 0.00430 0.00430 1.20785 D24 -0.97603 0.00000 0.00000 0.00455 0.00455 -0.97147 D25 -2.99813 0.00002 0.00000 0.00474 0.00474 -2.99339 D26 2.97367 0.00000 0.00000 0.00426 0.00426 2.97793 D27 0.79409 -0.00001 0.00000 0.00452 0.00452 0.79860 D28 -1.22802 0.00001 0.00000 0.00470 0.00470 -1.22332 D29 1.13094 -0.00001 0.00000 0.00013 0.00013 1.13107 D30 -1.75873 -0.00001 0.00000 0.00009 0.00009 -1.75863 D31 2.95050 0.00000 0.00000 -0.00002 -0.00002 2.95048 D32 0.06083 0.00001 0.00000 -0.00006 -0.00006 0.06078 D33 -0.60015 -0.00001 0.00000 -0.00056 -0.00055 -0.60070 D34 2.79337 -0.00001 0.00000 -0.00059 -0.00059 2.79278 D35 -0.98334 0.00001 0.00000 0.00330 0.00330 -0.98005 D36 3.05178 0.00000 0.00000 0.00306 0.00306 3.05484 D37 0.94805 0.00000 0.00000 0.00286 0.00286 0.95091 D38 -3.09860 0.00001 0.00000 0.00338 0.00337 -3.09523 D39 0.93652 0.00001 0.00000 0.00314 0.00314 0.93966 D40 -1.16721 0.00001 0.00000 0.00294 0.00294 -1.16427 D41 1.13174 0.00001 0.00000 0.00290 0.00290 1.13464 D42 -1.11633 0.00001 0.00000 0.00267 0.00267 -1.11366 D43 3.06313 0.00001 0.00000 0.00246 0.00246 3.06559 D44 2.74130 0.00001 0.00000 0.00489 0.00489 2.74619 D45 -1.51994 0.00001 0.00000 0.00489 0.00489 -1.51505 D46 0.56194 0.00001 0.00000 0.00482 0.00482 0.56676 D47 0.97038 0.00000 0.00000 0.00429 0.00429 0.97467 D48 2.99233 -0.00001 0.00000 0.00429 0.00429 2.99662 D49 -1.20897 0.00000 0.00000 0.00422 0.00422 -1.20475 D50 -0.79917 0.00000 0.00000 0.00426 0.00426 -0.79491 D51 1.22278 -0.00001 0.00000 0.00426 0.00426 1.22704 D52 -2.97853 0.00000 0.00000 0.00419 0.00419 -2.97433 D53 0.00221 0.00000 0.00000 -0.00386 -0.00386 -0.00165 D54 1.79698 0.00000 0.00000 -0.00270 -0.00270 1.79427 D55 -1.75936 -0.00001 0.00000 -0.00236 -0.00236 -1.76171 D56 -1.79438 0.00000 0.00000 -0.00263 -0.00263 -1.79701 D57 0.00038 0.00000 0.00000 -0.00147 -0.00147 -0.00109 D58 2.72724 -0.00001 0.00000 -0.00113 -0.00113 2.72611 D59 1.76203 0.00002 0.00000 -0.00223 -0.00223 1.75981 D60 -2.72639 0.00002 0.00000 -0.00107 -0.00107 -2.72746 D61 0.00047 0.00000 0.00000 -0.00072 -0.00072 -0.00026 D62 1.83495 -0.00001 0.00000 0.00066 0.00066 1.83561 D63 -1.29656 0.00002 0.00000 0.00071 0.00071 -1.29585 D64 -2.84602 -0.00001 0.00000 0.00071 0.00071 -2.84531 D65 0.30566 0.00003 0.00000 0.00076 0.00076 0.30642 D66 -0.08766 -0.00002 0.00000 0.00040 0.00040 -0.08725 D67 3.06402 0.00002 0.00000 0.00045 0.00045 3.06447 D68 -1.83581 0.00001 0.00000 0.00096 0.00096 -1.83485 D69 1.29555 -0.00001 0.00000 0.00087 0.00087 1.29642 D70 0.08689 0.00001 0.00000 0.00078 0.00078 0.08767 D71 -3.06494 -0.00001 0.00000 0.00069 0.00069 -3.06425 D72 2.84546 0.00000 0.00000 0.00102 0.00102 2.84647 D73 -0.30638 -0.00002 0.00000 0.00093 0.00093 -0.30545 D74 0.00435 -0.00001 0.00000 -0.00650 -0.00650 -0.00215 D75 2.18000 -0.00001 0.00000 -0.00694 -0.00694 2.17306 D76 -2.05725 -0.00001 0.00000 -0.00709 -0.00709 -2.06434 D77 -2.17083 -0.00001 0.00000 -0.00668 -0.00668 -2.17751 D78 0.00482 -0.00001 0.00000 -0.00713 -0.00713 -0.00231 D79 2.05075 0.00000 0.00000 -0.00727 -0.00727 2.04348 D80 2.06667 -0.00001 0.00000 -0.00687 -0.00687 2.05980 D81 -2.04087 -0.00001 0.00000 -0.00732 -0.00732 -2.04818 D82 0.00506 -0.00001 0.00000 -0.00746 -0.00746 -0.00240 D83 -0.14608 -0.00002 0.00000 -0.00053 -0.00052 -0.14660 D84 3.00463 0.00000 0.00000 -0.00044 -0.00044 3.00419 D85 0.14635 0.00003 0.00000 0.00010 0.00010 0.14645 D86 -3.00422 -0.00001 0.00000 0.00005 0.00005 -3.00417 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.013483 0.001800 NO RMS Displacement 0.003027 0.001200 NO Predicted change in Energy=-5.094582D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.767758 2.002765 -0.239422 2 6 0 -4.461966 1.773885 0.109713 3 6 0 -5.443430 4.305313 0.279939 4 6 0 -6.271258 3.302099 -0.152440 5 1 0 -6.315322 1.259696 -0.784913 6 1 0 -7.199602 3.541535 -0.632448 7 6 0 -3.497714 2.980615 -1.499216 8 1 0 -2.545386 2.638546 -1.167060 9 6 0 -3.990558 4.256136 -1.412619 10 1 0 -3.499045 5.105544 -0.998731 11 1 0 -5.762760 5.326096 0.182326 12 1 0 -4.017779 0.823270 -0.119470 13 6 0 -4.386733 4.020931 1.331520 14 1 0 -3.591051 4.751857 1.280180 15 1 0 -4.863818 4.145168 2.298006 16 6 0 -3.822591 2.569645 1.232833 17 1 0 -2.745854 2.577047 1.129972 18 1 0 -4.045002 2.044973 2.156099 19 6 0 -5.027845 4.422322 -2.456077 20 6 0 -4.203095 2.286755 -2.600940 21 8 0 -5.182564 3.170918 -3.050721 22 8 0 -4.052897 1.202688 -3.072609 23 8 0 -5.663730 5.373482 -2.789751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370903 0.000000 3 C 2.382573 2.720364 0.000000 4 C 1.396190 2.382793 1.370653 0.000000 5 H 1.072165 2.121243 3.342139 2.138545 0.000000 6 H 2.138332 3.342162 2.121308 1.072176 2.451936 7 C 2.774233 2.230388 2.950599 3.099952 3.377973 8 H 3.412976 2.459891 3.642880 3.918147 4.032329 9 C 3.100405 2.949795 2.231146 2.774857 3.844111 10 H 3.918016 3.640854 2.460895 3.413765 4.771549 11 H 3.349988 3.783588 1.074009 2.113575 4.216217 12 H 2.113770 1.074008 3.783733 3.350201 2.431457 13 C 2.906558 2.558845 1.517664 2.504054 3.977833 14 H 3.821616 3.316143 2.152020 3.367151 4.886864 15 H 3.441734 3.251630 2.105751 2.948955 4.465109 16 C 2.504508 1.517707 2.558842 2.907136 3.464242 17 H 3.367038 2.151985 3.314571 3.820832 4.259495 18 H 2.950964 2.105954 3.253416 3.444697 3.797441 19 C 3.363821 3.730646 2.769872 2.847406 3.801657 20 C 2.847031 2.770864 3.729943 3.362049 2.968890 21 O 3.100071 3.529774 3.528201 3.098790 3.173294 22 O 3.407026 3.258953 4.774877 4.225641 3.217976 23 O 4.228088 4.775795 3.257685 3.408097 4.622465 6 7 8 9 10 6 H 0.000000 7 C 3.843162 0.000000 8 H 4.771050 1.065020 0.000000 9 C 3.378947 1.370163 2.182983 0.000000 10 H 4.034155 2.183074 2.650260 1.065074 0.000000 11 H 2.431672 3.668691 4.404005 2.613305 2.562800 12 H 4.216172 2.613101 2.561369 3.668452 4.402278 13 C 3.463990 3.144150 3.397712 2.782548 2.719273 14 H 4.259656 3.297128 3.398305 2.767040 2.308028 15 H 3.795763 4.200157 4.433026 3.813612 3.695051 16 C 3.978448 2.781822 2.719464 3.141796 3.393427 17 H 4.885922 2.764198 2.306583 3.291412 3.389981 18 H 4.468467 3.812646 3.693854 4.198565 4.429235 19 C 2.969501 2.309849 3.317532 1.480671 2.219882 20 C 3.798485 1.480810 2.219857 2.309921 3.317880 21 O 3.170779 2.298283 3.284251 2.298250 3.284460 22 O 4.618046 2.438200 2.822304 3.476061 4.454213 23 O 3.220075 3.476049 4.453882 2.438126 2.822304 11 12 13 14 15 11 H 0.000000 12 H 4.838540 0.000000 13 C 2.217555 3.530797 0.000000 14 H 2.500270 4.192244 1.081665 0.000000 15 H 2.584335 4.194637 1.084961 1.738959 0.000000 16 C 3.530700 2.217351 1.560201 2.194972 2.168184 17 H 4.190110 2.500926 2.194973 2.338101 2.882548 18 H 4.196694 2.582927 2.168207 2.881064 2.258632 19 C 2.884108 4.408303 3.862387 4.016539 4.764979 20 C 4.406440 2.886836 4.301782 4.638363 5.281091 21 O 3.928615 3.931972 4.534303 4.877395 5.446067 22 O 5.524557 2.977620 5.239303 5.635306 6.177321 23 O 2.974104 5.526660 4.521613 4.609419 5.294703 16 17 18 19 20 16 C 0.000000 17 H 1.081664 0.000000 18 H 1.084973 1.738915 0.000000 19 C 4.300361 4.633818 5.281092 0.000000 20 C 3.862981 4.015909 4.765802 2.293871 0.000000 21 O 4.534302 4.875288 5.447272 1.394113 1.394061 22 O 4.523101 4.610739 5.296121 3.420041 1.191736 23 O 5.237602 5.630121 6.177433 1.191802 3.420085 21 22 23 21 O 0.000000 22 O 2.269484 0.000000 23 O 2.269562 4.479990 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817405 -0.699718 1.433133 2 6 0 1.254141 -1.360633 0.314282 3 6 0 1.253399 1.359730 0.317231 4 6 0 0.816649 0.696472 1.434382 5 1 0 0.273246 -1.228731 2.190480 6 1 0 0.271626 1.223203 2.192712 7 6 0 -0.345504 -0.685197 -1.085558 8 1 0 0.058039 -1.325386 -1.834942 9 6 0 -0.344955 0.684967 -1.085612 10 1 0 0.059914 1.324874 -1.834601 11 1 0 1.091901 2.418757 0.240578 12 1 0 1.094166 -2.419781 0.236133 13 6 0 2.378100 0.780877 -0.521388 14 1 0 2.342536 1.171839 -1.529298 15 1 0 3.307748 1.128867 -0.083442 16 6 0 2.377521 -0.779321 -0.524484 17 1 0 2.339343 -1.166255 -1.533851 18 1 0 3.307960 -1.129755 -0.090150 19 6 0 -1.455183 1.147315 -0.221891 20 6 0 -1.456004 -1.146556 -0.221418 21 8 0 -2.002354 0.000662 0.351992 22 8 0 -1.869585 -2.239404 0.012823 23 8 0 -1.868047 2.240586 0.011974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366521 0.8950871 0.6725553 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7060109530 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000549 -0.000010 0.000024 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610368019 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115975 0.000010076 0.000042851 2 6 -0.000119488 0.000028154 -0.000012233 3 6 0.000039158 0.000057923 -0.000005454 4 6 -0.000051779 -0.000145640 -0.000036141 5 1 -0.000020407 -0.000013795 0.000005891 6 1 -0.000006428 0.000037387 0.000010221 7 6 -0.000029329 -0.000036668 0.000030605 8 1 0.000048230 -0.000020690 0.000009182 9 6 -0.000030681 0.000020797 0.000042792 10 1 0.000010447 0.000006511 -0.000024482 11 1 0.000002861 0.000012461 0.000020079 12 1 0.000010799 -0.000008385 -0.000018431 13 6 0.000008456 -0.000011159 -0.000012946 14 1 0.000005571 -0.000000282 0.000002486 15 1 -0.000000663 0.000004704 0.000014611 16 6 -0.000009772 0.000012960 -0.000002274 17 1 0.000011327 -0.000004098 0.000009764 18 1 -0.000005625 0.000002614 0.000001407 19 6 -0.000000388 0.000122555 -0.000065862 20 6 0.000097562 0.000051211 -0.000042844 21 8 -0.000069355 -0.000018596 -0.000026615 22 8 -0.000036687 0.000001129 0.000023401 23 8 0.000030218 -0.000109169 0.000033992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145640 RMS 0.000043440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112766 RMS 0.000017960 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 24 30 32 34 35 36 37 38 43 44 46 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10379 0.00125 0.00462 0.01030 0.01479 Eigenvalues --- 0.01509 0.01743 0.01972 0.02076 0.02692 Eigenvalues --- 0.03111 0.03303 0.03432 0.03563 0.03792 Eigenvalues --- 0.03998 0.04790 0.05022 0.05191 0.05479 Eigenvalues --- 0.05647 0.06079 0.07186 0.07403 0.08969 Eigenvalues --- 0.09283 0.09804 0.10092 0.10686 0.11023 Eigenvalues --- 0.11798 0.13295 0.13535 0.13874 0.14529 Eigenvalues --- 0.15639 0.17679 0.21461 0.22742 0.27131 Eigenvalues --- 0.28224 0.28763 0.29330 0.29573 0.29692 Eigenvalues --- 0.30020 0.30153 0.30284 0.30330 0.30397 Eigenvalues --- 0.30710 0.30914 0.32231 0.33869 0.36750 Eigenvalues --- 0.39162 0.43892 0.44655 0.45966 0.51287 Eigenvalues --- 0.62017 0.77087 0.90807 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.59591 0.57374 0.19538 -0.17755 -0.15323 D58 R13 D33 A27 D71 1 0.11172 -0.10966 0.10775 -0.09964 -0.09870 RFO step: Lambda0=3.576141466D-11 Lambda=-3.85755839D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114739 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59063 -0.00008 0.00000 -0.00024 -0.00024 2.59039 R2 2.63842 -0.00002 0.00000 -0.00008 -0.00008 2.63834 R3 2.02610 0.00002 0.00000 0.00006 0.00006 2.02616 R4 4.21482 0.00002 0.00000 0.00049 0.00049 4.21531 R5 2.02958 0.00002 0.00000 0.00004 0.00004 2.02962 R6 2.86805 0.00001 0.00000 0.00002 0.00002 2.86807 R7 2.59016 0.00008 0.00000 0.00026 0.00026 2.59042 R8 4.21625 0.00001 0.00000 -0.00041 -0.00041 4.21585 R9 2.02958 0.00001 0.00000 0.00003 0.00003 2.02961 R10 2.86797 0.00000 0.00000 0.00007 0.00007 2.86804 R11 2.02612 0.00001 0.00000 0.00003 0.00003 2.02615 R12 2.01260 0.00005 0.00000 0.00015 0.00015 2.01274 R13 2.58923 0.00003 0.00000 0.00008 0.00008 2.58932 R14 2.79833 0.00000 0.00000 -0.00009 -0.00009 2.79824 R15 2.01270 0.00000 0.00000 0.00002 0.00002 2.01272 R16 2.79806 0.00003 0.00000 0.00014 0.00014 2.79820 R17 2.04405 0.00000 0.00000 0.00002 0.00002 2.04407 R18 2.05028 0.00001 0.00000 0.00005 0.00005 2.05033 R19 2.94835 -0.00001 0.00000 -0.00004 -0.00004 2.94831 R20 2.04405 0.00001 0.00000 0.00002 0.00002 2.04407 R21 2.05030 0.00000 0.00000 0.00001 0.00001 2.05031 R22 2.63449 0.00001 0.00000 -0.00005 -0.00005 2.63444 R23 2.25218 -0.00011 0.00000 -0.00013 -0.00013 2.25205 R24 2.63439 0.00002 0.00000 0.00011 0.00011 2.63451 R25 2.25205 -0.00001 0.00000 0.00001 0.00001 2.25206 A1 2.07488 0.00002 0.00000 0.00001 0.00001 2.07488 A2 2.09476 0.00000 0.00000 0.00013 0.00013 2.09489 A3 2.08575 -0.00002 0.00000 -0.00006 -0.00006 2.08569 A4 1.70898 0.00002 0.00000 0.00034 0.00034 1.70932 A5 2.07987 -0.00001 0.00000 0.00002 0.00002 2.07988 A6 2.09693 0.00001 0.00000 -0.00013 -0.00013 2.09679 A7 1.71747 -0.00001 0.00000 -0.00025 -0.00025 1.71722 A8 1.63886 -0.00002 0.00000 -0.00008 -0.00008 1.63878 A9 2.03505 0.00000 0.00000 0.00011 0.00011 2.03516 A10 1.70909 0.00001 0.00000 -0.00002 -0.00002 1.70907 A11 2.07991 0.00002 0.00000 0.00011 0.00011 2.08002 A12 2.09665 -0.00001 0.00000 0.00012 0.00012 2.09677 A13 1.71693 0.00000 0.00000 0.00013 0.00013 1.71706 A14 1.63896 0.00000 0.00000 -0.00008 -0.00009 1.63887 A15 2.03542 0.00000 0.00000 -0.00024 -0.00024 2.03518 A16 2.07487 -0.00002 0.00000 -0.00002 -0.00002 2.07485 A17 2.08539 0.00004 0.00000 0.00044 0.00044 2.08583 A18 2.09523 -0.00003 0.00000 -0.00039 -0.00039 2.09483 A19 1.55862 0.00000 0.00000 0.00027 0.00027 1.55890 A20 1.87819 0.00000 0.00000 0.00004 0.00004 1.87822 A21 1.64812 0.00001 0.00000 -0.00053 -0.00053 1.64759 A22 2.21545 0.00001 0.00000 0.00003 0.00003 2.21549 A23 2.10306 0.00000 0.00000 0.00002 0.00002 2.10308 A24 1.88797 -0.00001 0.00000 0.00001 0.00001 1.88798 A25 1.87831 -0.00001 0.00000 -0.00009 -0.00009 1.87822 A26 1.55893 0.00000 0.00000 -0.00027 -0.00026 1.55867 A27 1.64682 0.00002 0.00000 0.00073 0.00073 1.64755 A28 2.21554 0.00001 0.00000 0.00006 0.00006 2.21559 A29 1.88802 -0.00001 0.00000 -0.00002 -0.00002 1.88800 A30 2.10323 0.00000 0.00000 -0.00017 -0.00017 2.10307 A31 1.93122 0.00000 0.00000 0.00001 0.00001 1.93123 A32 1.86461 0.00001 0.00000 0.00006 0.00006 1.86468 A33 1.96301 -0.00001 0.00000 -0.00001 -0.00001 1.96300 A34 1.86332 0.00000 0.00000 -0.00008 -0.00008 1.86323 A35 1.93862 0.00001 0.00000 0.00006 0.00006 1.93868 A36 1.89849 0.00000 0.00000 -0.00004 -0.00004 1.89844 A37 1.96297 0.00001 0.00000 -0.00003 -0.00003 1.96294 A38 1.93112 0.00000 0.00000 0.00010 0.00010 1.93122 A39 1.86482 0.00000 0.00000 -0.00008 -0.00008 1.86474 A40 1.93862 0.00000 0.00000 0.00003 0.00003 1.93865 A41 1.89851 0.00000 0.00000 -0.00003 -0.00003 1.89847 A42 1.86324 0.00000 0.00000 0.00001 0.00001 1.86324 A43 1.85208 0.00001 0.00000 0.00000 0.00000 1.85208 A44 2.29249 0.00002 0.00000 0.00006 0.00006 2.29255 A45 2.13857 -0.00003 0.00000 -0.00006 -0.00006 2.13851 A46 1.85204 0.00003 0.00000 0.00002 0.00002 1.85205 A47 2.29250 0.00000 0.00000 0.00017 0.00017 2.29266 A48 2.13861 -0.00003 0.00000 -0.00019 -0.00019 2.13842 A49 1.93234 -0.00003 0.00000 0.00002 0.00002 1.93236 D1 -1.13107 0.00001 0.00000 0.00018 0.00018 -1.13089 D2 -2.95104 0.00000 0.00000 0.00026 0.00026 -2.95078 D3 0.60060 0.00000 0.00000 0.00026 0.00026 0.60085 D4 1.75827 0.00001 0.00000 0.00050 0.00050 1.75876 D5 -0.06170 0.00000 0.00000 0.00058 0.00058 -0.06113 D6 -2.79326 0.00001 0.00000 0.00057 0.00057 -2.79268 D7 -0.00072 0.00000 0.00000 0.00044 0.00044 -0.00028 D8 2.89043 0.00000 0.00000 0.00048 0.00048 2.89091 D9 -2.89138 0.00000 0.00000 0.00010 0.00010 -2.89128 D10 -0.00023 -0.00001 0.00000 0.00014 0.00014 -0.00009 D11 -3.05228 0.00001 0.00000 -0.00139 -0.00139 -3.05368 D12 0.98284 0.00000 0.00000 -0.00155 -0.00155 0.98130 D13 -0.94851 0.00001 0.00000 -0.00137 -0.00137 -0.94988 D14 -0.93705 0.00000 0.00000 -0.00135 -0.00135 -0.93840 D15 3.09808 -0.00001 0.00000 -0.00151 -0.00151 3.09658 D16 1.16673 0.00000 0.00000 -0.00133 -0.00133 1.16540 D17 1.11596 0.00000 0.00000 -0.00130 -0.00130 1.11467 D18 -1.13209 -0.00001 0.00000 -0.00145 -0.00145 -1.13354 D19 -3.06345 0.00000 0.00000 -0.00127 -0.00127 -3.06472 D20 -0.56354 -0.00001 0.00000 -0.00149 -0.00149 -0.56503 D21 -2.74286 -0.00001 0.00000 -0.00159 -0.00159 -2.74446 D22 1.51840 -0.00001 0.00000 -0.00160 -0.00160 1.51680 D23 1.20785 0.00001 0.00000 -0.00117 -0.00117 1.20668 D24 -0.97147 0.00001 0.00000 -0.00127 -0.00127 -0.97274 D25 -2.99339 0.00001 0.00000 -0.00128 -0.00128 -2.99467 D26 2.97793 -0.00001 0.00000 -0.00148 -0.00148 2.97645 D27 0.79860 -0.00001 0.00000 -0.00157 -0.00157 0.79703 D28 -1.22332 -0.00001 0.00000 -0.00159 -0.00159 -1.22490 D29 1.13107 0.00000 0.00000 0.00003 0.00003 1.13111 D30 -1.75863 -0.00001 0.00000 -0.00013 -0.00013 -1.75876 D31 2.95048 0.00001 0.00000 0.00021 0.00021 2.95069 D32 0.06078 0.00000 0.00000 0.00004 0.00004 0.06082 D33 -0.60070 0.00000 0.00000 0.00012 0.00012 -0.60059 D34 2.79278 -0.00001 0.00000 -0.00005 -0.00005 2.79273 D35 -0.98005 0.00001 0.00000 -0.00143 -0.00143 -0.98148 D36 3.05484 0.00001 0.00000 -0.00137 -0.00137 3.05347 D37 0.95091 0.00001 0.00000 -0.00120 -0.00120 0.94971 D38 -3.09523 -0.00001 0.00000 -0.00158 -0.00158 -3.09680 D39 0.93966 -0.00001 0.00000 -0.00151 -0.00151 0.93815 D40 -1.16427 -0.00001 0.00000 -0.00134 -0.00134 -1.16562 D41 1.13464 0.00000 0.00000 -0.00133 -0.00133 1.13331 D42 -1.11366 0.00000 0.00000 -0.00126 -0.00126 -1.11492 D43 3.06559 0.00000 0.00000 -0.00110 -0.00110 3.06450 D44 2.74619 0.00000 0.00000 -0.00128 -0.00128 2.74491 D45 -1.51505 0.00000 0.00000 -0.00135 -0.00135 -1.51639 D46 0.56676 0.00000 0.00000 -0.00137 -0.00137 0.56540 D47 0.97467 -0.00001 0.00000 -0.00124 -0.00124 0.97344 D48 2.99662 -0.00001 0.00000 -0.00130 -0.00130 2.99532 D49 -1.20475 -0.00001 0.00000 -0.00132 -0.00132 -1.20607 D50 -0.79491 -0.00001 0.00000 -0.00130 -0.00130 -0.79620 D51 1.22704 0.00000 0.00000 -0.00136 -0.00136 1.22568 D52 -2.97433 -0.00001 0.00000 -0.00138 -0.00138 -2.97571 D53 -0.00165 0.00001 0.00000 0.00173 0.00173 0.00008 D54 1.79427 0.00001 0.00000 0.00132 0.00132 1.79560 D55 -1.76171 0.00000 0.00000 0.00095 0.00095 -1.76076 D56 -1.79701 0.00001 0.00000 0.00131 0.00131 -1.79570 D57 -0.00109 0.00000 0.00000 0.00090 0.00090 -0.00018 D58 2.72611 -0.00001 0.00000 0.00053 0.00053 2.72664 D59 1.75981 0.00002 0.00000 0.00115 0.00115 1.76096 D60 -2.72746 0.00001 0.00000 0.00075 0.00075 -2.72671 D61 -0.00026 0.00001 0.00000 0.00037 0.00037 0.00012 D62 1.83561 -0.00001 0.00000 -0.00035 -0.00035 1.83526 D63 -1.29585 0.00002 0.00000 -0.00004 -0.00004 -1.29589 D64 -2.84531 -0.00001 0.00000 -0.00034 -0.00034 -2.84565 D65 0.30642 0.00002 0.00000 -0.00004 -0.00004 0.30638 D66 -0.08725 -0.00001 0.00000 -0.00019 -0.00019 -0.08745 D67 3.06447 0.00002 0.00000 0.00011 0.00011 3.06458 D68 -1.83485 0.00001 0.00000 -0.00059 -0.00059 -1.83544 D69 1.29642 -0.00001 0.00000 -0.00083 -0.00083 1.29558 D70 0.08767 0.00000 0.00000 -0.00042 -0.00042 0.08726 D71 -3.06425 -0.00001 0.00000 -0.00066 -0.00066 -3.06491 D72 2.84647 0.00000 0.00000 -0.00070 -0.00070 2.84577 D73 -0.30545 -0.00002 0.00000 -0.00094 -0.00094 -0.30639 D74 -0.00215 0.00000 0.00000 0.00184 0.00184 -0.00030 D75 2.17306 0.00000 0.00000 0.00198 0.00198 2.17503 D76 -2.06434 0.00000 0.00000 0.00198 0.00198 -2.06236 D77 -2.17751 -0.00001 0.00000 0.00179 0.00179 -2.17572 D78 -0.00231 0.00000 0.00000 0.00193 0.00193 -0.00038 D79 2.04348 0.00000 0.00000 0.00193 0.00193 2.04541 D80 2.05980 0.00000 0.00000 0.00188 0.00188 2.06168 D81 -2.04818 0.00000 0.00000 0.00202 0.00202 -2.04617 D82 -0.00240 0.00000 0.00000 0.00202 0.00202 -0.00037 D83 -0.14660 -0.00001 0.00000 0.00030 0.00030 -0.14630 D84 3.00419 0.00001 0.00000 0.00051 0.00051 3.00470 D85 0.14645 0.00002 0.00000 -0.00007 -0.00007 0.14637 D86 -3.00417 -0.00001 0.00000 -0.00034 -0.00034 -3.00451 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004606 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-1.928674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.768134 2.003091 -0.239630 2 6 0 -4.462469 1.773861 0.109247 3 6 0 -5.443143 4.305473 0.280347 4 6 0 -6.271416 3.302420 -0.151985 5 1 0 -6.316079 1.260310 -0.785190 6 1 0 -7.199967 3.542562 -0.631278 7 6 0 -3.497383 2.981483 -1.498869 8 1 0 -2.544941 2.640189 -1.165992 9 6 0 -3.991329 4.256664 -1.412847 10 1 0 -3.500522 5.106753 -0.999491 11 1 0 -5.762359 5.326377 0.183449 12 1 0 -4.018354 0.823360 -0.120644 13 6 0 -4.385779 4.020730 1.331213 14 1 0 -3.589466 4.750905 1.278774 15 1 0 -4.861861 4.146012 2.298087 16 6 0 -3.823142 2.568855 1.232949 17 1 0 -2.746289 2.575049 1.131125 18 1 0 -4.047042 2.044377 2.155970 19 6 0 -5.028616 4.421563 -2.456613 20 6 0 -4.201586 2.286781 -2.600754 21 8 0 -5.181761 3.169943 -3.051150 22 8 0 -4.050460 1.202711 -3.072129 23 8 0 -5.665659 5.371815 -2.790418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370775 0.000000 3 C 2.382637 2.720305 0.000000 4 C 1.396148 2.382651 1.370789 0.000000 5 H 1.072196 2.121232 3.342216 2.138494 0.000000 6 H 2.138576 3.342242 2.121208 1.072193 2.452269 7 C 2.774751 2.230646 2.950346 3.100379 3.378879 8 H 3.413652 2.460422 3.642066 3.918338 4.033679 9 C 3.100334 2.950095 2.230931 2.774734 3.844029 10 H 3.918186 3.641815 2.460450 3.413464 4.771627 11 H 3.350113 3.783595 1.074026 2.113778 4.216369 12 H 2.113682 1.074029 3.783639 3.350075 2.431478 13 C 2.906772 2.558809 1.517701 2.504291 3.978083 14 H 3.821339 3.315527 2.152066 3.367200 4.886576 15 H 3.442884 3.252327 2.105847 2.949804 4.466388 16 C 2.504311 1.517716 2.558847 2.906923 3.464089 17 H 3.367143 2.152071 3.315300 3.821251 4.259602 18 H 2.950044 2.105904 3.252633 3.443424 3.796540 19 C 3.363170 3.730213 2.770606 2.847515 3.800624 20 C 2.847712 2.770426 3.730593 3.363359 2.970017 21 O 3.100004 3.529099 3.529393 3.100009 3.173004 22 O 3.407942 3.258392 4.775541 4.227134 3.219695 23 O 4.226739 4.775039 3.258250 3.407443 4.620439 6 7 8 9 10 6 H 0.000000 7 C 3.844041 0.000000 8 H 4.771736 1.065098 0.000000 9 C 3.378780 1.370208 2.183110 0.000000 10 H 4.033382 2.183154 2.650433 1.065085 0.000000 11 H 2.431562 3.668628 4.403223 2.613234 2.561931 12 H 4.216333 2.613122 2.562141 3.668528 4.403178 13 C 3.464054 3.143031 3.395675 2.782287 2.719432 14 H 4.259591 3.294637 3.394559 2.765970 2.307603 15 H 3.796324 4.199381 4.431192 3.813279 3.694630 16 C 3.978240 2.781944 2.719155 3.142805 3.395409 17 H 4.886450 2.765176 2.306845 3.293896 3.393807 18 H 4.467018 3.812891 3.694149 4.199259 4.431001 19 C 2.969724 2.309930 3.317776 1.480744 2.219856 20 C 3.800804 1.480765 2.219890 2.309929 3.317797 21 O 3.172977 2.298308 3.284399 2.298288 3.284372 22 O 4.620828 2.438252 2.822462 3.476111 4.454190 23 O 3.219030 3.476091 4.454146 2.438164 2.822321 11 12 13 14 15 11 H 0.000000 12 H 4.838510 0.000000 13 C 2.217441 3.530731 0.000000 14 H 2.500473 4.191411 1.081675 0.000000 15 H 2.583766 4.195446 1.084986 1.738932 0.000000 16 C 3.530713 2.217448 1.560178 2.195005 2.168150 17 H 4.191011 2.500697 2.194985 2.338183 2.881904 18 H 4.195792 2.583539 2.168165 2.881691 2.258538 19 C 2.885653 4.407317 3.862840 4.016557 4.765596 20 C 4.407600 2.885502 4.301264 4.636522 5.281226 21 O 3.930640 3.930373 4.534593 4.876790 5.446960 22 O 5.525759 2.975937 5.238616 5.633166 6.177427 23 O 2.975786 5.525373 4.522319 4.610252 5.295429 16 17 18 19 20 16 C 0.000000 17 H 1.081674 0.000000 18 H 1.084978 1.738930 0.000000 19 C 4.300995 4.635784 5.281138 0.000000 20 C 3.862650 4.015957 4.765404 2.293916 0.000000 21 O 4.534386 4.876151 5.446888 1.394088 1.394121 22 O 4.522358 4.609937 5.295416 3.420038 1.191739 23 O 5.238218 5.632328 6.177258 1.191733 3.420075 21 22 23 21 O 0.000000 22 O 2.269424 0.000000 23 O 2.269444 4.479917 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817195 -0.697959 1.433945 2 6 0 1.253485 -1.360240 0.315885 3 6 0 1.254116 1.360065 0.315645 4 6 0 0.817352 0.698189 1.433777 5 1 0 0.272899 -1.225803 2.192052 6 1 0 0.273147 1.226465 2.191644 7 6 0 -0.345332 -0.685197 -1.085502 8 1 0 0.058737 -1.325396 -1.834706 9 6 0 -0.345173 0.685012 -1.085651 10 1 0 0.059145 1.325037 -1.834851 11 1 0 1.093509 2.419168 0.237939 12 1 0 1.092608 -2.419342 0.238688 13 6 0 2.377998 0.779653 -0.523062 14 1 0 2.341399 1.168729 -1.531676 15 1 0 3.308141 1.128509 -0.086796 16 6 0 2.377510 -0.780525 -0.523137 17 1 0 2.340283 -1.169453 -1.531784 18 1 0 3.307581 -1.130029 -0.087256 19 6 0 -1.455506 1.147100 -0.221801 20 6 0 -1.455897 -1.146815 -0.221664 21 8 0 -2.002619 0.000290 0.351762 22 8 0 -1.869297 -2.239703 0.012730 23 8 0 -1.868327 2.240214 0.012525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366300 0.8950210 0.6725337 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6915342229 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000271 -0.000024 0.000016 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610368204 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027423 0.000000930 -0.000023026 2 6 0.000031637 -0.000006435 0.000008082 3 6 0.000032859 -0.000002585 -0.000030216 4 6 0.000000867 0.000023124 0.000021763 5 1 0.000003518 0.000002419 0.000003316 6 1 0.000002420 -0.000013732 0.000000280 7 6 0.000002761 -0.000035289 0.000034603 8 1 -0.000008183 0.000006061 -0.000012690 9 6 -0.000027212 0.000016474 0.000052767 10 1 0.000012963 -0.000005391 -0.000012545 11 1 -0.000012292 -0.000006372 0.000003837 12 1 0.000001981 0.000002388 0.000001900 13 6 -0.000009294 -0.000002092 0.000009443 14 1 0.000001423 -0.000002837 -0.000003327 15 1 0.000001601 0.000002280 -0.000002617 16 6 -0.000005378 0.000002573 -0.000001472 17 1 -0.000001255 -0.000000949 0.000002035 18 1 -0.000002075 -0.000000579 -0.000001063 19 6 0.000036820 -0.000008577 -0.000022365 20 6 0.000012396 0.000037617 -0.000056509 21 8 -0.000040750 -0.000019872 -0.000007720 22 8 0.000002221 0.000003251 0.000032562 23 8 -0.000009605 0.000007594 0.000002963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056509 RMS 0.000018263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035834 RMS 0.000006649 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 24 30 32 34 35 36 37 38 43 44 46 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10333 0.00076 0.00493 0.01053 0.01497 Eigenvalues --- 0.01516 0.01772 0.01984 0.02080 0.02679 Eigenvalues --- 0.03127 0.03296 0.03430 0.03554 0.03787 Eigenvalues --- 0.03996 0.04801 0.05009 0.05194 0.05465 Eigenvalues --- 0.05637 0.06073 0.07165 0.07411 0.08932 Eigenvalues --- 0.09283 0.09804 0.10123 0.10688 0.11027 Eigenvalues --- 0.11801 0.13300 0.13559 0.13915 0.14524 Eigenvalues --- 0.15644 0.17680 0.21466 0.22736 0.27119 Eigenvalues --- 0.28207 0.28763 0.29331 0.29577 0.29696 Eigenvalues --- 0.30019 0.30154 0.30290 0.30328 0.30396 Eigenvalues --- 0.30710 0.30914 0.32254 0.33878 0.36753 Eigenvalues --- 0.39211 0.43968 0.44781 0.45886 0.51306 Eigenvalues --- 0.62018 0.77178 0.90847 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.59947 0.57156 0.19506 -0.17728 -0.15257 D58 R13 D33 A27 D71 1 0.10947 -0.10944 0.10675 -0.09950 -0.09547 RFO step: Lambda0=3.490446175D-09 Lambda=-4.49758774D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039128 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59039 0.00002 0.00000 0.00002 0.00002 2.59041 R2 2.63834 0.00000 0.00000 0.00006 0.00006 2.63840 R3 2.02616 -0.00001 0.00000 -0.00004 -0.00004 2.02612 R4 4.21531 -0.00001 0.00000 0.00030 0.00030 4.21561 R5 2.02962 0.00000 0.00000 -0.00002 -0.00002 2.02960 R6 2.86807 0.00000 0.00000 -0.00003 -0.00003 2.86804 R7 2.59042 -0.00001 0.00000 -0.00008 -0.00008 2.59033 R8 4.21585 -0.00001 0.00000 -0.00005 -0.00005 4.21580 R9 2.02961 0.00000 0.00000 -0.00001 -0.00001 2.02961 R10 2.86804 0.00000 0.00000 0.00000 0.00000 2.86804 R11 2.02615 -0.00001 0.00000 -0.00002 -0.00002 2.02613 R12 2.01274 -0.00001 0.00000 -0.00005 -0.00005 2.01269 R13 2.58932 0.00000 0.00000 -0.00004 -0.00004 2.58928 R14 2.79824 0.00001 0.00000 0.00001 0.00001 2.79824 R15 2.01272 0.00000 0.00000 -0.00002 -0.00002 2.01270 R16 2.79820 0.00002 0.00000 0.00002 0.00002 2.79822 R17 2.04407 0.00000 0.00000 -0.00001 -0.00001 2.04406 R18 2.05033 0.00000 0.00000 -0.00003 -0.00003 2.05030 R19 2.94831 0.00000 0.00000 0.00000 0.00000 2.94831 R20 2.04407 0.00000 0.00000 -0.00001 -0.00001 2.04406 R21 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R22 2.63444 0.00001 0.00000 0.00001 0.00001 2.63446 R23 2.25205 0.00001 0.00000 0.00004 0.00004 2.25209 R24 2.63451 0.00001 0.00000 0.00000 0.00000 2.63450 R25 2.25206 -0.00002 0.00000 0.00000 0.00000 2.25206 A1 2.07488 0.00000 0.00000 -0.00003 -0.00003 2.07485 A2 2.09489 0.00000 0.00000 0.00002 0.00002 2.09491 A3 2.08569 0.00000 0.00000 0.00002 0.00002 2.08571 A4 1.70932 0.00000 0.00000 -0.00011 -0.00011 1.70921 A5 2.07988 0.00000 0.00000 0.00003 0.00003 2.07991 A6 2.09679 0.00000 0.00000 -0.00011 -0.00011 2.09668 A7 1.71722 0.00000 0.00000 -0.00003 -0.00003 1.71719 A8 1.63878 0.00000 0.00000 0.00016 0.00016 1.63894 A9 2.03516 0.00000 0.00000 0.00007 0.00007 2.03524 A10 1.70907 0.00000 0.00000 -0.00002 -0.00002 1.70905 A11 2.08002 0.00000 0.00000 -0.00009 -0.00009 2.07993 A12 2.09677 0.00000 0.00000 0.00009 0.00009 2.09686 A13 1.71706 0.00000 0.00000 0.00008 0.00008 1.71713 A14 1.63887 0.00000 0.00000 -0.00009 -0.00009 1.63878 A15 2.03518 0.00000 0.00000 0.00001 0.00001 2.03519 A16 2.07485 0.00000 0.00000 0.00005 0.00005 2.07490 A17 2.08583 -0.00001 0.00000 -0.00016 -0.00016 2.08567 A18 2.09483 0.00001 0.00000 0.00009 0.00009 2.09492 A19 1.55890 0.00000 0.00000 0.00006 0.00006 1.55895 A20 1.87822 0.00000 0.00000 0.00005 0.00005 1.87828 A21 1.64759 0.00001 0.00000 -0.00016 -0.00016 1.64744 A22 2.21549 0.00000 0.00000 -0.00003 -0.00003 2.21546 A23 2.10308 0.00000 0.00000 0.00004 0.00004 2.10312 A24 1.88798 -0.00001 0.00000 0.00000 0.00000 1.88798 A25 1.87822 0.00000 0.00000 -0.00004 -0.00004 1.87817 A26 1.55867 0.00000 0.00000 -0.00001 -0.00001 1.55866 A27 1.64755 0.00001 0.00000 0.00016 0.00016 1.64771 A28 2.21559 0.00000 0.00000 -0.00003 -0.00003 2.21556 A29 1.88800 -0.00001 0.00000 -0.00002 -0.00002 1.88798 A30 2.10307 0.00000 0.00000 0.00001 0.00001 2.10308 A31 1.93123 0.00000 0.00000 -0.00005 -0.00005 1.93117 A32 1.86468 0.00000 0.00000 0.00007 0.00007 1.86474 A33 1.96300 0.00000 0.00000 -0.00001 -0.00001 1.96299 A34 1.86323 0.00000 0.00000 0.00001 0.00001 1.86324 A35 1.93868 0.00000 0.00000 -0.00003 -0.00003 1.93865 A36 1.89844 0.00000 0.00000 0.00002 0.00002 1.89847 A37 1.96294 0.00000 0.00000 0.00004 0.00004 1.96298 A38 1.93122 0.00000 0.00000 0.00003 0.00003 1.93125 A39 1.86474 0.00000 0.00000 -0.00008 -0.00008 1.86466 A40 1.93865 0.00000 0.00000 -0.00002 -0.00002 1.93863 A41 1.89847 0.00000 0.00000 -0.00001 -0.00001 1.89846 A42 1.86324 0.00000 0.00000 0.00003 0.00003 1.86328 A43 1.85208 0.00002 0.00000 0.00003 0.00003 1.85211 A44 2.29255 -0.00001 0.00000 -0.00005 -0.00005 2.29250 A45 2.13851 -0.00001 0.00000 0.00002 0.00002 2.13853 A46 1.85205 0.00002 0.00000 0.00003 0.00003 1.85208 A47 2.29266 -0.00004 0.00000 -0.00010 -0.00010 2.29256 A48 2.13842 0.00001 0.00000 0.00007 0.00007 2.13849 A49 1.93236 -0.00003 0.00000 -0.00007 -0.00007 1.93229 D1 -1.13089 0.00000 0.00000 -0.00012 -0.00012 -1.13101 D2 -2.95078 0.00000 0.00000 -0.00002 -0.00002 -2.95080 D3 0.60085 0.00000 0.00000 -0.00002 -0.00002 0.60083 D4 1.75876 0.00000 0.00000 -0.00008 -0.00008 1.75868 D5 -0.06113 0.00000 0.00000 0.00002 0.00002 -0.06111 D6 -2.79268 0.00000 0.00000 0.00001 0.00001 -2.79267 D7 -0.00028 0.00000 0.00000 0.00031 0.00031 0.00003 D8 2.89091 0.00000 0.00000 0.00026 0.00026 2.89117 D9 -2.89128 0.00000 0.00000 0.00028 0.00028 -2.89100 D10 -0.00009 0.00000 0.00000 0.00022 0.00022 0.00013 D11 -3.05368 0.00000 0.00000 -0.00025 -0.00025 -3.05393 D12 0.98130 0.00000 0.00000 -0.00026 -0.00026 0.98104 D13 -0.94988 0.00000 0.00000 -0.00021 -0.00021 -0.95009 D14 -0.93840 0.00000 0.00000 -0.00025 -0.00025 -0.93865 D15 3.09658 0.00000 0.00000 -0.00026 -0.00026 3.09632 D16 1.16540 0.00000 0.00000 -0.00021 -0.00021 1.16519 D17 1.11467 0.00000 0.00000 -0.00015 -0.00015 1.11452 D18 -1.13354 0.00000 0.00000 -0.00016 -0.00016 -1.13370 D19 -3.06472 0.00001 0.00000 -0.00011 -0.00011 -3.06483 D20 -0.56503 0.00000 0.00000 -0.00066 -0.00066 -0.56569 D21 -2.74446 0.00000 0.00000 -0.00069 -0.00069 -2.74514 D22 1.51680 0.00000 0.00000 -0.00070 -0.00070 1.51610 D23 1.20668 0.00000 0.00000 -0.00072 -0.00072 1.20596 D24 -0.97274 0.00000 0.00000 -0.00075 -0.00075 -0.97349 D25 -2.99467 0.00000 0.00000 -0.00076 -0.00076 -2.99543 D26 2.97645 0.00000 0.00000 -0.00066 -0.00066 2.97579 D27 0.79703 0.00000 0.00000 -0.00068 -0.00068 0.79634 D28 -1.22490 0.00000 0.00000 -0.00069 -0.00069 -1.22560 D29 1.13111 0.00000 0.00000 -0.00005 -0.00005 1.13106 D30 -1.75876 0.00000 0.00000 0.00004 0.00004 -1.75872 D31 2.95069 0.00000 0.00000 0.00001 0.00001 2.95070 D32 0.06082 0.00000 0.00000 0.00010 0.00010 0.06092 D33 -0.60059 -0.00001 0.00000 0.00005 0.00005 -0.60054 D34 2.79273 0.00000 0.00000 0.00014 0.00014 2.79287 D35 -0.98148 0.00000 0.00000 -0.00029 -0.00029 -0.98177 D36 3.05347 0.00000 0.00000 -0.00025 -0.00025 3.05323 D37 0.94971 0.00000 0.00000 -0.00026 -0.00026 0.94944 D38 -3.09680 0.00000 0.00000 -0.00022 -0.00022 -3.09702 D39 0.93815 0.00000 0.00000 -0.00017 -0.00017 0.93798 D40 -1.16562 0.00000 0.00000 -0.00019 -0.00019 -1.16580 D41 1.13331 0.00000 0.00000 -0.00022 -0.00022 1.13308 D42 -1.11492 0.00000 0.00000 -0.00018 -0.00018 -1.11510 D43 3.06450 0.00000 0.00000 -0.00020 -0.00020 3.06430 D44 2.74491 0.00000 0.00000 -0.00082 -0.00082 2.74409 D45 -1.51639 0.00000 0.00000 -0.00080 -0.00080 -1.51719 D46 0.56540 0.00000 0.00000 -0.00073 -0.00073 0.56467 D47 0.97344 0.00000 0.00000 -0.00076 -0.00076 0.97268 D48 2.99532 0.00000 0.00000 -0.00074 -0.00074 2.99459 D49 -1.20607 0.00000 0.00000 -0.00067 -0.00067 -1.20674 D50 -0.79620 -0.00001 0.00000 -0.00080 -0.00080 -0.79700 D51 1.22568 -0.00001 0.00000 -0.00078 -0.00078 1.22491 D52 -2.97571 0.00000 0.00000 -0.00071 -0.00071 -2.97642 D53 0.00008 0.00000 0.00000 0.00033 0.00033 0.00040 D54 1.79560 0.00000 0.00000 0.00026 0.00026 1.79586 D55 -1.76076 -0.00001 0.00000 0.00017 0.00017 -1.76059 D56 -1.79570 0.00000 0.00000 0.00022 0.00022 -1.79549 D57 -0.00018 0.00000 0.00000 0.00015 0.00015 -0.00003 D58 2.72664 -0.00001 0.00000 0.00006 0.00006 2.72670 D59 1.76096 0.00001 0.00000 0.00017 0.00017 1.76113 D60 -2.72671 0.00001 0.00000 0.00011 0.00011 -2.72660 D61 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D62 1.83526 0.00000 0.00000 -0.00012 -0.00012 1.83514 D63 -1.29589 0.00001 0.00000 -0.00004 -0.00004 -1.29593 D64 -2.84565 0.00000 0.00000 -0.00014 -0.00014 -2.84579 D65 0.30638 0.00001 0.00000 -0.00006 -0.00006 0.30632 D66 -0.08745 -0.00001 0.00000 -0.00012 -0.00012 -0.08757 D67 3.06458 0.00001 0.00000 -0.00004 -0.00004 3.06455 D68 -1.83544 0.00001 0.00000 0.00008 0.00008 -1.83536 D69 1.29558 0.00000 0.00000 0.00007 0.00007 1.29565 D70 0.08726 0.00001 0.00000 0.00009 0.00009 0.08735 D71 -3.06491 0.00000 0.00000 0.00008 0.00008 -3.06483 D72 2.84577 0.00000 0.00000 -0.00001 -0.00001 2.84576 D73 -0.30639 -0.00001 0.00000 -0.00002 -0.00002 -0.30641 D74 -0.00030 0.00000 0.00000 0.00096 0.00096 0.00065 D75 2.17503 0.00000 0.00000 0.00101 0.00101 2.17605 D76 -2.06236 0.00000 0.00000 0.00104 0.00104 -2.06132 D77 -2.17572 0.00000 0.00000 0.00106 0.00106 -2.17466 D78 -0.00038 0.00000 0.00000 0.00111 0.00111 0.00073 D79 2.04541 0.00000 0.00000 0.00114 0.00114 2.04655 D80 2.06168 0.00000 0.00000 0.00105 0.00105 2.06273 D81 -2.04617 0.00000 0.00000 0.00110 0.00110 -2.04506 D82 -0.00037 0.00000 0.00000 0.00113 0.00113 0.00076 D83 -0.14630 -0.00001 0.00000 -0.00016 -0.00016 -0.14647 D84 3.00470 0.00000 0.00000 -0.00015 -0.00015 3.00455 D85 0.14637 0.00001 0.00000 0.00017 0.00017 0.14655 D86 -3.00451 0.00000 0.00000 0.00010 0.00010 -3.00441 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002006 0.001800 NO RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.074364D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.768099 2.003112 -0.239782 2 6 0 -4.462463 1.773789 0.109191 3 6 0 -5.443084 4.305454 0.280476 4 6 0 -6.271364 3.302460 -0.151843 5 1 0 -6.316000 1.260487 -0.785561 6 1 0 -7.199978 3.542535 -0.631023 7 6 0 -3.497344 2.981771 -1.498855 8 1 0 -2.544873 2.640713 -1.165911 9 6 0 -3.991537 4.256840 -1.412919 10 1 0 -3.500847 5.107043 -0.999688 11 1 0 -5.762439 5.326325 0.183744 12 1 0 -4.018303 0.823360 -0.120863 13 6 0 -4.385445 4.020717 1.331070 14 1 0 -3.588854 4.750535 1.277952 15 1 0 -4.861040 4.146614 2.298088 16 6 0 -3.823409 2.568587 1.233166 17 1 0 -2.746499 2.574312 1.131961 18 1 0 -4.048104 2.044231 2.156063 19 6 0 -5.028858 4.421435 -2.456710 20 6 0 -4.201395 2.286866 -2.600714 21 8 0 -5.181849 3.169719 -3.051098 22 8 0 -4.049935 1.202788 -3.071968 23 8 0 -5.666038 5.371592 -2.790604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370787 0.000000 3 C 2.382663 2.720346 0.000000 4 C 1.396179 2.382666 1.370746 0.000000 5 H 1.072176 2.121240 3.342191 2.138515 0.000000 6 H 2.138497 3.342210 2.121215 1.072181 2.452151 7 C 2.774773 2.230804 2.950264 3.100399 3.378820 8 H 3.413713 2.460608 3.641842 3.918287 4.033743 9 C 3.100276 2.950277 2.230905 2.774665 3.843805 10 H 3.918199 3.642102 2.460416 3.413375 4.771471 11 H 3.350097 3.783650 1.074022 2.113682 4.216281 12 H 2.113704 1.074020 3.783656 3.350102 2.431525 13 C 2.906896 2.558830 1.517703 2.504320 3.978196 14 H 3.821121 3.315149 2.152028 3.367061 4.886292 15 H 3.443566 3.252758 2.105888 2.950216 4.467162 16 C 2.504228 1.517700 2.558842 2.906768 3.464014 17 H 3.367197 2.152075 3.315637 3.821391 4.259620 18 H 2.949602 2.105830 3.252218 3.442740 3.796151 19 C 3.362965 3.730239 2.770779 2.847514 3.800140 20 C 2.847644 2.770377 3.730649 3.363506 2.969813 21 O 3.099703 3.528961 3.529521 3.100055 3.172400 22 O 3.407915 3.258220 4.775592 4.227352 3.219633 23 O 4.226555 4.775101 3.258510 3.407461 4.619939 6 7 8 9 10 6 H 0.000000 7 C 3.844098 0.000000 8 H 4.771728 1.065069 0.000000 9 C 3.378711 1.370188 2.183052 0.000000 10 H 4.033258 2.183109 2.650340 1.065074 0.000000 11 H 2.431516 3.668614 4.403045 2.613278 2.561912 12 H 4.216305 2.613235 2.562400 3.668639 4.403412 13 C 3.464111 3.142708 3.395148 2.782156 2.719384 14 H 4.259538 3.293563 3.393185 2.765262 2.307051 15 H 3.796740 4.199203 4.430762 3.813103 3.694303 16 C 3.978063 2.782262 2.719453 3.143283 3.396092 17 H 4.886618 2.766042 2.307656 3.295062 3.395246 18 H 4.466214 3.813233 3.694726 4.199580 4.431599 19 C 2.969741 2.309904 3.317727 1.480752 2.219863 20 C 3.801038 1.480767 2.219894 2.309912 3.317748 21 O 3.173106 2.298334 3.284421 2.298327 3.284400 22 O 4.621190 2.438200 2.822392 3.476074 4.454105 23 O 3.219039 3.476074 4.454099 2.438163 2.822307 11 12 13 14 15 11 H 0.000000 12 H 4.838542 0.000000 13 C 2.217449 3.530722 0.000000 14 H 2.500659 4.190921 1.081671 0.000000 15 H 2.583542 4.195897 1.084972 1.738924 0.000000 16 C 3.530756 2.217475 1.560177 2.194976 2.168158 17 H 4.191489 2.500578 2.194966 2.338123 2.881539 18 H 4.195369 2.583759 2.168158 2.882025 2.258550 19 C 2.885994 4.407215 3.862879 4.016169 4.765689 20 C 4.407763 2.885313 4.301051 4.635614 5.281293 21 O 3.930934 3.930078 4.534519 4.876196 5.447113 22 O 5.525929 2.975565 5.238324 5.632132 6.177500 23 O 2.976254 5.525302 4.522497 4.610157 5.295600 16 17 18 19 20 16 C 0.000000 17 H 1.081670 0.000000 18 H 1.084977 1.738949 0.000000 19 C 4.301318 4.636765 5.281160 0.000000 20 C 3.862755 4.016492 4.765427 2.293865 0.000000 21 O 4.534494 4.876825 5.446708 1.394094 1.394118 22 O 4.522267 4.610103 5.295314 3.420018 1.191741 23 O 5.238592 5.633383 6.177261 1.191756 3.420055 21 22 23 21 O 0.000000 22 O 2.269467 0.000000 23 O 2.269481 4.479942 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817099 -0.697663 1.433996 2 6 0 1.253560 -1.360124 0.316093 3 6 0 1.254109 1.360222 0.315419 4 6 0 0.817412 0.698516 1.433626 5 1 0 0.272628 -1.225342 2.192064 6 1 0 0.273262 1.226809 2.191504 7 6 0 -0.345258 -0.685103 -1.085555 8 1 0 0.058938 -1.325152 -1.834778 9 6 0 -0.345329 0.685085 -1.085624 10 1 0 0.058794 1.325188 -1.834846 11 1 0 1.093556 2.419329 0.237717 12 1 0 1.092624 -2.419213 0.238966 13 6 0 2.377798 0.779696 -0.523470 14 1 0 2.340523 1.168155 -1.532293 15 1 0 3.308050 1.129109 -0.087916 16 6 0 2.377798 -0.780481 -0.522664 17 1 0 2.341258 -1.169968 -1.531116 18 1 0 3.307724 -1.129440 -0.086040 19 6 0 -1.455728 1.146910 -0.221703 20 6 0 -1.455739 -1.146955 -0.221728 21 8 0 -2.002570 -0.000012 0.351911 22 8 0 -1.868892 -2.239971 0.012510 23 8 0 -1.868750 2.239971 0.012628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366340 0.8950126 0.6725253 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6898113928 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000000 -0.000057 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610368213 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016810 0.000014085 0.000001938 2 6 -0.000016315 0.000004045 -0.000001730 3 6 0.000024952 0.000014798 -0.000012783 4 6 -0.000013854 -0.000037531 0.000004445 5 1 -0.000006221 -0.000006247 -0.000001701 6 1 -0.000003623 0.000005961 -0.000001764 7 6 -0.000010429 -0.000017545 0.000016630 8 1 0.000010646 -0.000007560 -0.000002964 9 6 -0.000021629 0.000005702 0.000030556 10 1 0.000009382 0.000003821 -0.000007795 11 1 -0.000002786 0.000002143 0.000005192 12 1 0.000005267 -0.000001668 0.000000934 13 6 -0.000000608 -0.000000030 -0.000004952 14 1 0.000001758 0.000001870 0.000004475 15 1 -0.000003105 0.000001092 0.000003465 16 6 -0.000004297 0.000002716 -0.000004886 17 1 0.000002236 -0.000000689 -0.000000668 18 1 0.000003449 -0.000000918 0.000001577 19 6 0.000004681 0.000040260 -0.000021894 20 6 0.000025063 0.000012463 -0.000028005 21 8 -0.000023567 -0.000010609 -0.000007667 22 8 -0.000008939 0.000007846 0.000017040 23 8 0.000011130 -0.000034004 0.000010555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040260 RMS 0.000013435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036019 RMS 0.000005202 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 24 30 32 34 35 36 37 38 43 44 46 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10250 0.00121 0.00493 0.01068 0.01506 Eigenvalues --- 0.01517 0.01781 0.01988 0.02086 0.02669 Eigenvalues --- 0.03127 0.03293 0.03426 0.03542 0.03780 Eigenvalues --- 0.03981 0.04811 0.05000 0.05196 0.05461 Eigenvalues --- 0.05623 0.06066 0.07135 0.07411 0.08868 Eigenvalues --- 0.09275 0.09803 0.10151 0.10689 0.11024 Eigenvalues --- 0.11803 0.13303 0.13578 0.13945 0.14512 Eigenvalues --- 0.15640 0.17676 0.21466 0.22726 0.27110 Eigenvalues --- 0.28201 0.28763 0.29332 0.29579 0.29697 Eigenvalues --- 0.30018 0.30154 0.30290 0.30326 0.30394 Eigenvalues --- 0.30705 0.30921 0.32281 0.33888 0.36756 Eigenvalues --- 0.39250 0.44016 0.44868 0.45808 0.51309 Eigenvalues --- 0.62012 0.77264 0.90883 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R1 R7 1 0.60066 0.57009 0.19450 -0.17684 -0.15177 R13 D58 D33 A27 R23 1 -0.10930 0.10856 0.10585 -0.10033 0.09402 RFO step: Lambda0=2.746960839D-09 Lambda=-1.88542396D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015672 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59041 -0.00001 0.00000 -0.00004 -0.00004 2.59037 R2 2.63840 -0.00001 0.00000 0.00000 0.00000 2.63839 R3 2.02612 0.00001 0.00000 0.00002 0.00002 2.02614 R4 4.21561 0.00000 0.00000 0.00008 0.00008 4.21569 R5 2.02960 0.00000 0.00000 0.00001 0.00001 2.02961 R6 2.86804 0.00000 0.00000 0.00000 0.00000 2.86804 R7 2.59033 0.00002 0.00000 0.00003 0.00003 2.59036 R8 4.21580 -0.00001 0.00000 0.00006 0.00006 4.21586 R9 2.02961 0.00000 0.00000 0.00001 0.00001 2.02961 R10 2.86804 0.00000 0.00000 0.00000 0.00000 2.86804 R11 2.02613 0.00001 0.00000 0.00002 0.00002 2.02615 R12 2.01269 0.00001 0.00000 0.00003 0.00003 2.01272 R13 2.58928 0.00001 0.00000 0.00000 0.00000 2.58928 R14 2.79824 0.00000 0.00000 0.00000 0.00000 2.79824 R15 2.01270 0.00000 0.00000 0.00001 0.00001 2.01271 R16 2.79822 0.00001 0.00000 0.00001 0.00001 2.79823 R17 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R18 2.05030 0.00000 0.00000 0.00001 0.00001 2.05031 R19 2.94831 0.00000 0.00000 0.00000 0.00000 2.94831 R20 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R21 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R22 2.63446 0.00001 0.00000 0.00002 0.00002 2.63447 R23 2.25209 -0.00004 0.00000 -0.00003 -0.00003 2.25206 R24 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R25 2.25206 -0.00002 0.00000 0.00000 0.00000 2.25206 A1 2.07485 0.00000 0.00000 0.00002 0.00002 2.07488 A2 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A3 2.08571 0.00000 0.00000 -0.00001 -0.00001 2.08570 A4 1.70921 0.00001 0.00000 0.00000 0.00000 1.70921 A5 2.07991 0.00000 0.00000 0.00001 0.00001 2.07992 A6 2.09668 0.00000 0.00000 0.00006 0.00006 2.09674 A7 1.71719 0.00000 0.00000 -0.00001 -0.00001 1.71718 A8 1.63894 0.00000 0.00000 -0.00009 -0.00009 1.63886 A9 2.03524 0.00000 0.00000 -0.00003 -0.00003 2.03521 A10 1.70905 0.00000 0.00000 0.00003 0.00003 1.70908 A11 2.07993 0.00000 0.00000 0.00003 0.00003 2.07997 A12 2.09686 0.00000 0.00000 -0.00004 -0.00004 2.09682 A13 1.71713 0.00000 0.00000 0.00001 0.00001 1.71715 A14 1.63878 0.00000 0.00000 0.00001 0.00001 1.63880 A15 2.03519 0.00000 0.00000 -0.00002 -0.00002 2.03517 A16 2.07490 0.00000 0.00000 -0.00001 -0.00001 2.07488 A17 2.08567 0.00001 0.00000 0.00006 0.00006 2.08573 A18 2.09492 0.00000 0.00000 -0.00004 -0.00004 2.09488 A19 1.55895 0.00000 0.00000 -0.00004 -0.00004 1.55891 A20 1.87828 0.00000 0.00000 -0.00003 -0.00003 1.87824 A21 1.64744 0.00000 0.00000 0.00008 0.00008 1.64751 A22 2.21546 0.00000 0.00000 0.00003 0.00003 2.21549 A23 2.10312 0.00000 0.00000 -0.00002 -0.00002 2.10309 A24 1.88798 0.00000 0.00000 0.00000 0.00000 1.88798 A25 1.87817 0.00000 0.00000 0.00003 0.00003 1.87820 A26 1.55866 0.00000 0.00000 0.00004 0.00004 1.55870 A27 1.64771 0.00001 0.00000 -0.00006 -0.00006 1.64765 A28 2.21556 0.00000 0.00000 0.00000 0.00000 2.21556 A29 1.88798 0.00000 0.00000 0.00000 0.00000 1.88799 A30 2.10308 0.00000 0.00000 -0.00001 -0.00001 2.10307 A31 1.93117 0.00000 0.00000 0.00003 0.00003 1.93120 A32 1.86474 0.00000 0.00000 -0.00003 -0.00003 1.86471 A33 1.96299 0.00000 0.00000 0.00000 0.00000 1.96300 A34 1.86324 0.00000 0.00000 -0.00001 -0.00001 1.86323 A35 1.93865 0.00000 0.00000 0.00001 0.00001 1.93866 A36 1.89847 0.00000 0.00000 -0.00001 -0.00001 1.89846 A37 1.96298 0.00000 0.00000 0.00000 0.00000 1.96298 A38 1.93125 0.00000 0.00000 -0.00001 -0.00001 1.93124 A39 1.86466 0.00000 0.00000 0.00002 0.00002 1.86469 A40 1.93863 0.00000 0.00000 0.00001 0.00001 1.93865 A41 1.89846 0.00000 0.00000 0.00000 0.00000 1.89847 A42 1.86328 0.00000 0.00000 -0.00003 -0.00003 1.86325 A43 1.85211 0.00001 0.00000 0.00000 0.00000 1.85211 A44 2.29250 0.00000 0.00000 0.00002 0.00002 2.29252 A45 2.13853 -0.00001 0.00000 -0.00002 -0.00002 2.13851 A46 1.85208 0.00001 0.00000 0.00001 0.00001 1.85209 A47 2.29256 -0.00001 0.00000 0.00001 0.00001 2.29257 A48 2.13849 0.00000 0.00000 -0.00002 -0.00002 2.13848 A49 1.93229 -0.00001 0.00000 0.00000 0.00000 1.93229 D1 -1.13101 0.00000 0.00000 0.00001 0.00001 -1.13100 D2 -2.95080 0.00000 0.00000 0.00002 0.00002 -2.95077 D3 0.60083 0.00000 0.00000 -0.00008 -0.00008 0.60075 D4 1.75868 0.00000 0.00000 0.00004 0.00004 1.75872 D5 -0.06111 0.00000 0.00000 0.00005 0.00005 -0.06106 D6 -2.79267 0.00000 0.00000 -0.00005 -0.00005 -2.79272 D7 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D8 2.89117 0.00000 0.00000 -0.00007 -0.00007 2.89110 D9 -2.89100 0.00000 0.00000 -0.00009 -0.00009 -2.89109 D10 0.00013 0.00000 0.00000 -0.00010 -0.00010 0.00004 D11 -3.05393 0.00000 0.00000 0.00015 0.00015 -3.05378 D12 0.98104 0.00000 0.00000 0.00015 0.00015 0.98119 D13 -0.95009 0.00000 0.00000 0.00012 0.00012 -0.94997 D14 -0.93865 0.00000 0.00000 0.00015 0.00015 -0.93850 D15 3.09632 0.00000 0.00000 0.00015 0.00015 3.09647 D16 1.16519 0.00000 0.00000 0.00013 0.00013 1.16531 D17 1.11452 0.00000 0.00000 0.00011 0.00011 1.11462 D18 -1.13370 0.00000 0.00000 0.00010 0.00010 -1.13360 D19 -3.06483 0.00000 0.00000 0.00008 0.00008 -3.06475 D20 -0.56569 0.00000 0.00000 0.00031 0.00031 -0.56539 D21 -2.74514 0.00000 0.00000 0.00030 0.00030 -2.74484 D22 1.51610 0.00000 0.00000 0.00032 0.00032 1.51642 D23 1.20596 0.00000 0.00000 0.00026 0.00026 1.20623 D24 -0.97349 0.00000 0.00000 0.00026 0.00026 -0.97323 D25 -2.99543 0.00000 0.00000 0.00028 0.00028 -2.99515 D26 2.97579 0.00000 0.00000 0.00020 0.00020 2.97600 D27 0.79634 0.00000 0.00000 0.00019 0.00019 0.79654 D28 -1.22560 0.00000 0.00000 0.00022 0.00022 -1.22538 D29 1.13106 0.00000 0.00000 0.00000 0.00000 1.13106 D30 -1.75872 0.00000 0.00000 -0.00001 -0.00001 -1.75873 D31 2.95070 0.00000 0.00000 0.00004 0.00004 2.95074 D32 0.06092 0.00000 0.00000 0.00003 0.00003 0.06095 D33 -0.60054 0.00000 0.00000 -0.00002 -0.00002 -0.60056 D34 2.79287 0.00000 0.00000 -0.00003 -0.00003 2.79284 D35 -0.98177 0.00000 0.00000 0.00016 0.00016 -0.98161 D36 3.05323 0.00000 0.00000 0.00014 0.00014 3.05336 D37 0.94944 0.00000 0.00000 0.00015 0.00015 0.94959 D38 -3.09702 0.00000 0.00000 0.00012 0.00012 -3.09690 D39 0.93798 0.00000 0.00000 0.00009 0.00009 0.93808 D40 -1.16580 0.00000 0.00000 0.00010 0.00010 -1.16570 D41 1.13308 0.00000 0.00000 0.00013 0.00013 1.13322 D42 -1.11510 0.00000 0.00000 0.00011 0.00011 -1.11499 D43 3.06430 0.00000 0.00000 0.00012 0.00012 3.06442 D44 2.74409 0.00000 0.00000 0.00029 0.00029 2.74438 D45 -1.51719 0.00000 0.00000 0.00027 0.00027 -1.51692 D46 0.56467 0.00000 0.00000 0.00025 0.00025 0.56492 D47 0.97268 0.00000 0.00000 0.00026 0.00026 0.97293 D48 2.99459 0.00000 0.00000 0.00024 0.00024 2.99483 D49 -1.20674 0.00000 0.00000 0.00022 0.00022 -1.20652 D50 -0.79700 0.00000 0.00000 0.00024 0.00024 -0.79676 D51 1.22491 0.00000 0.00000 0.00023 0.00023 1.22513 D52 -2.97642 0.00000 0.00000 0.00020 0.00020 -2.97622 D53 0.00040 0.00000 0.00000 -0.00017 -0.00017 0.00023 D54 1.79586 0.00000 0.00000 -0.00010 -0.00010 1.79576 D55 -1.76059 0.00000 0.00000 -0.00012 -0.00012 -1.76071 D56 -1.79549 0.00000 0.00000 -0.00010 -0.00010 -1.79558 D57 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D58 2.72670 0.00000 0.00000 -0.00004 -0.00004 2.72666 D59 1.76113 0.00001 0.00000 -0.00010 -0.00010 1.76103 D60 -2.72660 0.00001 0.00000 -0.00002 -0.00002 -2.72662 D61 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00009 D62 1.83514 0.00000 0.00000 0.00005 0.00005 1.83519 D63 -1.29593 0.00001 0.00000 0.00012 0.00012 -1.29581 D64 -2.84579 0.00000 0.00000 0.00004 0.00004 -2.84575 D65 0.30632 0.00001 0.00000 0.00011 0.00011 0.30643 D66 -0.08757 0.00000 0.00000 0.00006 0.00006 -0.08751 D67 3.06455 0.00001 0.00000 0.00013 0.00013 3.06467 D68 -1.83536 0.00000 0.00000 0.00001 0.00001 -1.83535 D69 1.29565 0.00000 0.00000 -0.00004 -0.00004 1.29561 D70 0.08735 0.00000 0.00000 0.00002 0.00002 0.08736 D71 -3.06483 0.00000 0.00000 -0.00003 -0.00003 -3.06486 D72 2.84576 0.00000 0.00000 0.00000 0.00000 2.84576 D73 -0.30641 -0.00001 0.00000 -0.00005 -0.00005 -0.30646 D74 0.00065 0.00000 0.00000 -0.00037 -0.00037 0.00028 D75 2.17605 0.00000 0.00000 -0.00038 -0.00038 2.17567 D76 -2.06132 0.00000 0.00000 -0.00040 -0.00040 -2.06172 D77 -2.17466 0.00000 0.00000 -0.00041 -0.00041 -2.17508 D78 0.00073 0.00000 0.00000 -0.00042 -0.00042 0.00031 D79 2.04655 0.00000 0.00000 -0.00044 -0.00044 2.04610 D80 2.06273 0.00000 0.00000 -0.00040 -0.00040 2.06233 D81 -2.04506 0.00000 0.00000 -0.00041 -0.00041 -2.04547 D82 0.00076 0.00000 0.00000 -0.00043 -0.00043 0.00032 D83 -0.14647 -0.00001 0.00000 0.00002 0.00002 -0.14645 D84 3.00455 0.00000 0.00000 0.00006 0.00006 3.00461 D85 0.14655 0.00001 0.00000 -0.00005 -0.00005 0.14650 D86 -3.00441 0.00000 0.00000 -0.00011 -0.00011 -3.00452 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000773 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-8.053730D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3962 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0722 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2308 -DE/DX = 0.0 ! ! R5 R(2,12) 1.074 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5177 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3707 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2309 -DE/DX = 0.0 ! ! R9 R(3,11) 1.074 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5177 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0722 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0651 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3702 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4808 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0651 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4808 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0817 -DE/DX = 0.0 ! ! R18 R(13,15) 1.085 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5602 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0817 -DE/DX = 0.0 ! ! R21 R(16,18) 1.085 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3941 -DE/DX = 0.0 ! ! R23 R(19,23) 1.1918 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3941 -DE/DX = 0.0 ! ! R25 R(20,22) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8804 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0296 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.5023 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.9305 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.1702 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.1312 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.3877 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.9044 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.6105 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.9215 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.1715 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.141 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.3846 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.8954 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.6078 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.883 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.5002 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0303 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.3215 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.6174 -DE/DX = 0.0 ! ! A21 A(2,7,20) 94.3911 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.9365 -DE/DX = 0.0 ! ! A23 A(8,7,20) 120.4998 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.1732 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.6115 -DE/DX = 0.0 ! ! A26 A(3,9,10) 89.3047 -DE/DX = 0.0 ! ! A27 A(3,9,19) 94.4068 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.9423 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.1735 -DE/DX = 0.0 ! ! A30 A(10,9,19) 120.4978 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.6481 -DE/DX = 0.0 ! ! A32 A(3,13,15) 106.8418 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.4711 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.756 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.0763 -DE/DX = 0.0 ! ! A36 A(15,13,16) 108.7743 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.4705 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.6523 -DE/DX = 0.0 ! ! A39 A(2,16,18) 106.8373 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.0755 -DE/DX = 0.0 ! ! A41 A(13,16,18) 108.774 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.7579 -DE/DX = 0.0 ! ! A43 A(9,19,21) 106.1182 -DE/DX = 0.0 ! ! A44 A(9,19,23) 131.3504 -DE/DX = 0.0 ! ! A45 A(21,19,23) 122.5287 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.1165 -DE/DX = 0.0 ! ! A47 A(7,20,22) 131.3542 -DE/DX = 0.0 ! ! A48 A(21,20,22) 122.5266 -DE/DX = 0.0 ! ! A49 A(19,21,20) 110.7122 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -64.8018 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0682 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.425 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.765 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -3.5013 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -160.0081 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0019 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.6517 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.6424 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0075 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.9772 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.2095 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) -54.4362 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.7808 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.4058 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) 66.7602 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 63.8571 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9563 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) -175.6019 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.4119 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.2852 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.8661 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.0965 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.7768 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.6255 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 170.5005 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.6272 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -70.2215 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 64.8048 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.7672 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.0624 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 3.4903 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4082 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 160.0198 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.2515 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.9371 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) 54.399 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.4461 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.7425 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) -66.7956 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.921 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -63.8904 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) 175.5715 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.2247 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.9285 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.3531 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.7304 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.5772 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.1412 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.6649 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 70.182 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -170.5365 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0232 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 102.8953 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) -100.8745 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -102.8738 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0017 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) 156.2285 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) 100.9054 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) -156.2225 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0078 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) 105.146 -DE/DX = 0.0 ! ! D63 D(2,7,20,22) -74.2512 -DE/DX = 0.0 ! ! D64 D(8,7,20,21) -163.0518 -DE/DX = 0.0 ! ! D65 D(8,7,20,22) 17.551 -DE/DX = 0.0 ! ! D66 D(9,7,20,21) -5.0172 -DE/DX = 0.0 ! ! D67 D(9,7,20,22) 175.5856 -DE/DX = 0.0 ! ! D68 D(3,9,19,21) -105.1582 -DE/DX = 0.0 ! ! D69 D(3,9,19,23) 74.2354 -DE/DX = 0.0 ! ! D70 D(7,9,19,21) 5.0046 -DE/DX = 0.0 ! ! D71 D(7,9,19,23) -175.6018 -DE/DX = 0.0 ! ! D72 D(10,9,19,21) 163.0501 -DE/DX = 0.0 ! ! D73 D(10,9,19,23) -17.5563 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0374 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 124.6782 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -118.1049 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -124.5991 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0418 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 117.2587 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 118.1858 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -117.1734 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0435 -DE/DX = 0.0 ! ! D83 D(9,19,21,20) -8.392 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 172.1479 -DE/DX = 0.0 ! ! D85 D(7,20,21,19) 8.3965 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) -172.1402 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.768099 2.003112 -0.239782 2 6 0 -4.462463 1.773789 0.109191 3 6 0 -5.443084 4.305454 0.280476 4 6 0 -6.271364 3.302460 -0.151843 5 1 0 -6.316000 1.260487 -0.785561 6 1 0 -7.199978 3.542535 -0.631023 7 6 0 -3.497344 2.981771 -1.498855 8 1 0 -2.544873 2.640713 -1.165911 9 6 0 -3.991537 4.256840 -1.412919 10 1 0 -3.500847 5.107043 -0.999688 11 1 0 -5.762439 5.326325 0.183744 12 1 0 -4.018303 0.823360 -0.120863 13 6 0 -4.385445 4.020717 1.331070 14 1 0 -3.588854 4.750535 1.277952 15 1 0 -4.861040 4.146614 2.298088 16 6 0 -3.823409 2.568587 1.233166 17 1 0 -2.746499 2.574312 1.131961 18 1 0 -4.048104 2.044231 2.156063 19 6 0 -5.028858 4.421435 -2.456710 20 6 0 -4.201395 2.286866 -2.600714 21 8 0 -5.181849 3.169719 -3.051098 22 8 0 -4.049935 1.202788 -3.071968 23 8 0 -5.666038 5.371592 -2.790604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370787 0.000000 3 C 2.382663 2.720346 0.000000 4 C 1.396179 2.382666 1.370746 0.000000 5 H 1.072176 2.121240 3.342191 2.138515 0.000000 6 H 2.138497 3.342210 2.121215 1.072181 2.452151 7 C 2.774773 2.230804 2.950264 3.100399 3.378820 8 H 3.413713 2.460608 3.641842 3.918287 4.033743 9 C 3.100276 2.950277 2.230905 2.774665 3.843805 10 H 3.918199 3.642102 2.460416 3.413375 4.771471 11 H 3.350097 3.783650 1.074022 2.113682 4.216281 12 H 2.113704 1.074020 3.783656 3.350102 2.431525 13 C 2.906896 2.558830 1.517703 2.504320 3.978196 14 H 3.821121 3.315149 2.152028 3.367061 4.886292 15 H 3.443566 3.252758 2.105888 2.950216 4.467162 16 C 2.504228 1.517700 2.558842 2.906768 3.464014 17 H 3.367197 2.152075 3.315637 3.821391 4.259620 18 H 2.949602 2.105830 3.252218 3.442740 3.796151 19 C 3.362965 3.730239 2.770779 2.847514 3.800140 20 C 2.847644 2.770377 3.730649 3.363506 2.969813 21 O 3.099703 3.528961 3.529521 3.100055 3.172400 22 O 3.407915 3.258220 4.775592 4.227352 3.219633 23 O 4.226555 4.775101 3.258510 3.407461 4.619939 6 7 8 9 10 6 H 0.000000 7 C 3.844098 0.000000 8 H 4.771728 1.065069 0.000000 9 C 3.378711 1.370188 2.183052 0.000000 10 H 4.033258 2.183109 2.650340 1.065074 0.000000 11 H 2.431516 3.668614 4.403045 2.613278 2.561912 12 H 4.216305 2.613235 2.562400 3.668639 4.403412 13 C 3.464111 3.142708 3.395148 2.782156 2.719384 14 H 4.259538 3.293563 3.393185 2.765262 2.307051 15 H 3.796740 4.199203 4.430762 3.813103 3.694303 16 C 3.978063 2.782262 2.719453 3.143283 3.396092 17 H 4.886618 2.766042 2.307656 3.295062 3.395246 18 H 4.466214 3.813233 3.694726 4.199580 4.431599 19 C 2.969741 2.309904 3.317727 1.480752 2.219863 20 C 3.801038 1.480767 2.219894 2.309912 3.317748 21 O 3.173106 2.298334 3.284421 2.298327 3.284400 22 O 4.621190 2.438200 2.822392 3.476074 4.454105 23 O 3.219039 3.476074 4.454099 2.438163 2.822307 11 12 13 14 15 11 H 0.000000 12 H 4.838542 0.000000 13 C 2.217449 3.530722 0.000000 14 H 2.500659 4.190921 1.081671 0.000000 15 H 2.583542 4.195897 1.084972 1.738924 0.000000 16 C 3.530756 2.217475 1.560177 2.194976 2.168158 17 H 4.191489 2.500578 2.194966 2.338123 2.881539 18 H 4.195369 2.583759 2.168158 2.882025 2.258550 19 C 2.885994 4.407215 3.862879 4.016169 4.765689 20 C 4.407763 2.885313 4.301051 4.635614 5.281293 21 O 3.930934 3.930078 4.534519 4.876196 5.447113 22 O 5.525929 2.975565 5.238324 5.632132 6.177500 23 O 2.976254 5.525302 4.522497 4.610157 5.295600 16 17 18 19 20 16 C 0.000000 17 H 1.081670 0.000000 18 H 1.084977 1.738949 0.000000 19 C 4.301318 4.636765 5.281160 0.000000 20 C 3.862755 4.016492 4.765427 2.293865 0.000000 21 O 4.534494 4.876825 5.446708 1.394094 1.394118 22 O 4.522267 4.610103 5.295314 3.420018 1.191741 23 O 5.238592 5.633383 6.177261 1.191756 3.420055 21 22 23 21 O 0.000000 22 O 2.269467 0.000000 23 O 2.269481 4.479942 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817099 -0.697663 1.433996 2 6 0 1.253560 -1.360124 0.316093 3 6 0 1.254109 1.360222 0.315419 4 6 0 0.817412 0.698516 1.433626 5 1 0 0.272628 -1.225342 2.192064 6 1 0 0.273262 1.226809 2.191504 7 6 0 -0.345258 -0.685103 -1.085555 8 1 0 0.058938 -1.325152 -1.834778 9 6 0 -0.345329 0.685085 -1.085624 10 1 0 0.058794 1.325188 -1.834846 11 1 0 1.093556 2.419329 0.237717 12 1 0 1.092624 -2.419213 0.238966 13 6 0 2.377798 0.779696 -0.523470 14 1 0 2.340523 1.168155 -1.532293 15 1 0 3.308050 1.129109 -0.087916 16 6 0 2.377798 -0.780481 -0.522664 17 1 0 2.341258 -1.169968 -1.531116 18 1 0 3.307724 -1.129440 -0.086040 19 6 0 -1.455728 1.146910 -0.221703 20 6 0 -1.455739 -1.146955 -0.221728 21 8 0 -2.002570 -0.000012 0.351911 22 8 0 -1.868892 -2.239971 0.012510 23 8 0 -1.868750 2.239971 0.012628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366340 0.8950126 0.6725253 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46631 -20.46586 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22472 -11.22392 -11.22311 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19453 -1.50187 -1.43501 Alpha occ. eigenvalues -- -1.38486 -1.18287 -1.11699 -1.05030 -1.04826 Alpha occ. eigenvalues -- -0.94033 -0.88085 -0.85109 -0.83644 -0.79765 Alpha occ. eigenvalues -- -0.73422 -0.69780 -0.69370 -0.68646 -0.65462 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61790 -0.60771 Alpha occ. eigenvalues -- -0.57951 -0.57133 -0.55915 -0.53481 -0.51228 Alpha occ. eigenvalues -- -0.50145 -0.48348 -0.46607 -0.45948 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32443 Alpha virt. eigenvalues -- 0.07337 0.09471 0.18750 0.22031 0.23633 Alpha virt. eigenvalues -- 0.26849 0.27711 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32822 0.32986 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38871 0.41148 0.41332 0.42257 0.45864 Alpha virt. eigenvalues -- 0.47901 0.48366 0.56226 0.57577 0.64965 Alpha virt. eigenvalues -- 0.66600 0.68661 0.70561 0.84614 0.86099 Alpha virt. eigenvalues -- 0.87237 0.92485 0.93681 0.94053 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00621 1.02603 1.03191 Alpha virt. eigenvalues -- 1.05229 1.09012 1.09028 1.10977 1.13459 Alpha virt. eigenvalues -- 1.15773 1.16329 1.17333 1.20258 1.23270 Alpha virt. eigenvalues -- 1.27396 1.27413 1.27707 1.29188 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34020 1.35603 1.36657 1.38069 Alpha virt. eigenvalues -- 1.39620 1.41431 1.45458 1.49113 1.52616 Alpha virt. eigenvalues -- 1.59564 1.62065 1.69682 1.73429 1.77579 Alpha virt. eigenvalues -- 1.83152 1.87394 1.91084 1.91431 1.94422 Alpha virt. eigenvalues -- 1.94517 1.99510 2.03820 2.04684 2.09436 Alpha virt. eigenvalues -- 2.14138 2.16335 2.42473 2.46506 2.52192 Alpha virt. eigenvalues -- 2.61847 3.24377 3.57054 3.76560 3.94608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309003 0.439828 -0.108416 0.407314 0.401371 -0.032207 2 C 0.439828 5.483514 -0.041173 -0.108421 -0.035670 0.002504 3 C -0.108416 -0.041173 5.483374 0.439820 0.002504 -0.035671 4 C 0.407314 -0.108421 0.439820 5.309025 -0.032210 0.401367 5 H 0.401371 -0.035670 0.002504 -0.032210 0.395683 -0.001394 6 H -0.032207 0.002504 -0.035671 0.401367 -0.001394 0.395675 7 C -0.016661 0.047452 -0.020854 -0.030404 0.000985 -0.000164 8 H 0.000215 -0.009063 0.000754 0.000049 -0.000006 0.000000 9 C -0.030422 -0.020859 0.047467 -0.016649 -0.000164 0.000985 10 H 0.000050 0.000754 -0.009066 0.000214 0.000000 -0.000006 11 H 0.003348 0.000054 0.395521 -0.037541 -0.000031 -0.001859 12 H -0.037542 0.395514 0.000054 0.003349 -0.001860 -0.000031 13 C 0.010145 -0.062005 0.266987 -0.103321 0.000025 0.001770 14 H -0.000345 0.002997 -0.046028 0.003980 0.000001 -0.000021 15 H 0.000041 0.003450 -0.051842 -0.000998 -0.000005 -0.000041 16 C -0.103370 0.266991 -0.062007 0.010144 0.001771 0.000025 17 H 0.003982 -0.046011 0.002998 -0.000346 -0.000021 0.000001 18 H -0.001006 -0.051861 0.003449 0.000044 -0.000041 -0.000005 19 C 0.002641 0.001845 -0.016327 -0.021895 0.000058 0.000660 20 C -0.021885 -0.016350 0.001843 0.002645 0.000659 0.000058 21 O 0.002781 -0.001002 -0.000997 0.002768 -0.000208 -0.000208 22 O -0.001947 -0.001874 0.000004 0.000119 0.000294 0.000000 23 O 0.000120 0.000004 -0.001871 -0.001949 0.000000 0.000296 7 8 9 10 11 12 1 C -0.016661 0.000215 -0.030422 0.000050 0.003348 -0.037542 2 C 0.047452 -0.009063 -0.020859 0.000754 0.000054 0.395514 3 C -0.020854 0.000754 0.047467 -0.009066 0.395521 0.000054 4 C -0.030404 0.000049 -0.016649 0.000214 -0.037541 0.003349 5 H 0.000985 -0.000006 -0.000164 0.000000 -0.000031 -0.001860 6 H -0.000164 0.000000 0.000985 -0.000006 -0.001859 -0.000031 7 C 6.011417 0.388052 0.177573 -0.024389 0.000594 -0.011971 8 H 0.388052 0.374432 -0.024395 -0.000081 -0.000008 -0.000103 9 C 0.177573 -0.024395 6.011430 0.388049 -0.011962 0.000594 10 H -0.024389 -0.000081 0.388049 0.374416 -0.000103 -0.000007 11 H 0.000594 -0.000008 -0.011962 -0.000103 0.412475 0.000001 12 H -0.011971 -0.000103 0.000594 -0.000007 0.000001 0.412470 13 C -0.005447 -0.000226 -0.031952 -0.001203 -0.031456 0.002133 14 H 0.001099 -0.000146 -0.003358 0.002416 -0.000991 -0.000045 15 H 0.000032 0.000008 0.001584 0.000019 -0.001021 -0.000017 16 C -0.031933 -0.001201 -0.005429 -0.000225 0.002133 -0.031449 17 H -0.003346 0.002414 0.001096 -0.000145 -0.000045 -0.000994 18 H 0.001584 0.000019 0.000032 0.000008 -0.000017 -0.001020 19 C -0.071515 0.002092 0.140782 -0.022228 0.001455 -0.000045 20 C 0.140783 -0.022229 -0.071507 0.002091 -0.000045 0.001457 21 O -0.106658 0.001387 -0.106664 0.001387 0.000036 0.000036 22 O -0.083328 -0.000966 0.003746 -0.000002 0.000000 0.002110 23 O 0.003746 -0.000002 -0.083332 -0.000966 0.002105 0.000000 13 14 15 16 17 18 1 C 0.010145 -0.000345 0.000041 -0.103370 0.003982 -0.001006 2 C -0.062005 0.002997 0.003450 0.266991 -0.046011 -0.051861 3 C 0.266987 -0.046028 -0.051842 -0.062007 0.002998 0.003449 4 C -0.103321 0.003980 -0.000998 0.010144 -0.000346 0.000044 5 H 0.000025 0.000001 -0.000005 0.001771 -0.000021 -0.000041 6 H 0.001770 -0.000021 -0.000041 0.000025 0.000001 -0.000005 7 C -0.005447 0.001099 0.000032 -0.031933 -0.003346 0.001584 8 H -0.000226 -0.000146 0.000008 -0.001201 0.002414 0.000019 9 C -0.031952 -0.003358 0.001584 -0.005429 0.001096 0.000032 10 H -0.001203 0.002416 0.000019 -0.000225 -0.000145 0.000008 11 H -0.031456 -0.000991 -0.001021 0.002133 -0.000045 -0.000017 12 H 0.002133 -0.000045 -0.000017 -0.031449 -0.000994 -0.001020 13 C 5.441416 0.387060 0.396791 0.231155 -0.037064 -0.042569 14 H 0.387060 0.495938 -0.026088 -0.037068 -0.004336 0.002064 15 H 0.396791 -0.026088 0.473348 -0.042560 0.002061 -0.005571 16 C 0.231155 -0.037068 -0.042560 5.441378 0.387070 0.396793 17 H -0.037064 -0.004336 0.002061 0.387070 0.495887 -0.026081 18 H -0.042569 0.002064 -0.005571 0.396793 -0.026081 0.473366 19 C 0.000391 0.000055 -0.000021 -0.000004 0.000000 0.000002 20 C -0.000004 0.000000 0.000002 0.000390 0.000054 -0.000021 21 O -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 23 O 0.000014 0.000001 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.002641 -0.021885 0.002781 -0.001947 0.000120 2 C 0.001845 -0.016350 -0.001002 -0.001874 0.000004 3 C -0.016327 0.001843 -0.000997 0.000004 -0.001871 4 C -0.021895 0.002645 0.002768 0.000119 -0.001949 5 H 0.000058 0.000659 -0.000208 0.000294 0.000000 6 H 0.000660 0.000058 -0.000208 0.000000 0.000296 7 C -0.071515 0.140783 -0.106658 -0.083328 0.003746 8 H 0.002092 -0.022229 0.001387 -0.000966 -0.000002 9 C 0.140782 -0.071507 -0.106664 0.003746 -0.083332 10 H -0.022228 0.002091 0.001387 -0.000002 -0.000966 11 H 0.001455 -0.000045 0.000036 0.000000 0.002105 12 H -0.000045 0.001457 0.000036 0.002110 0.000000 13 C 0.000391 -0.000004 -0.000012 0.000000 0.000014 14 H 0.000055 0.000000 0.000000 0.000000 0.000001 15 H -0.000021 0.000002 0.000000 0.000000 0.000000 16 C -0.000004 0.000390 -0.000012 0.000014 0.000000 17 H 0.000000 0.000054 0.000000 0.000001 0.000000 18 H 0.000002 -0.000021 0.000000 0.000000 0.000000 19 C 4.384234 -0.082744 0.189925 -0.001265 0.576627 20 C -0.082744 4.384229 0.189920 0.576637 -0.001264 21 O 0.189925 0.189920 8.630523 -0.045230 -0.045228 22 O -0.001265 0.576637 -0.045230 8.142072 -0.000001 23 O 0.576627 -0.001264 -0.045228 -0.000001 8.142092 Mulliken charges: 1 1 C -0.227036 2 C -0.250615 3 C -0.250521 4 C -0.227104 5 H 0.268258 6 H 0.268267 7 C -0.366648 8 H 0.289003 9 C -0.366644 10 H 0.289017 11 H 0.267356 12 H 0.267365 13 C -0.422628 14 H 0.222816 15 H 0.250827 16 C -0.422607 17 H 0.222827 18 H 0.250830 19 C 0.915277 20 C 0.915282 21 O -0.712544 22 O -0.590386 23 O -0.590392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041222 2 C 0.016749 3 C 0.016835 4 C 0.041162 7 C -0.077645 9 C -0.077627 13 C 0.051015 16 C 0.051051 19 C 0.915277 20 C 0.915282 21 O -0.712544 22 O -0.590386 23 O -0.590392 Electronic spatial extent (au): = 1863.5612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3212 Y= 0.0001 Z= -2.2649 Tot= 6.7147 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1153 YY= -85.0867 ZZ= -71.4839 XY= 0.0001 XZ= 0.4984 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5534 YY= -4.5247 ZZ= 9.0781 XY= 0.0001 XZ= 0.4984 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1306 YYY= 0.0015 ZZZ= 0.4069 XYY= 31.8147 XXY= 0.0020 XXZ= -12.6517 XZZ= -9.4471 YZZ= 0.0010 YYZ= -2.8836 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.6737 YYYY= -860.8900 ZZZZ= -368.3622 XXXY= -0.0047 XXXZ= 4.7170 YYYX= 0.0050 YYYZ= -0.0039 ZZZX= -24.6965 ZZZY= 0.0063 XXYY= -394.5528 XXZZ= -276.8271 YYZZ= -179.7755 XXYZ= -0.0067 YYXZ= -2.3111 ZZXY= -0.0020 N-N= 8.246898113928D+02 E-N=-3.066531157549D+03 KE= 6.044488366070D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RHF|3-21G|C10H10O3|HS3911|13-Mar-20 14|0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-5.7680994335,2.0031118165,-0.239782382|C,-4.462 4632095,1.7737888032,0.1091910088|C,-5.4430835994,4.3054536274,0.28047 55815|C,-6.2713643177,3.3024600682,-0.1518429814|H,-6.3159995954,1.260 4866416,-0.7855614962|H,-7.1999778078,3.542534992,-0.6310226842|C,-3.4 973440755,2.9817706025,-1.4988554276|H,-2.5448733581,2.6407131943,-1.1 659105567|C,-3.9915371027,4.2568401037,-1.4129187592|H,-3.5008471264,5 .1070434035,-0.9996875458|H,-5.7624388271,5.326324682,0.1837442351|H,- 4.0183029961,0.82335988,-0.1208634877|C,-4.3854448742,4.0207173899,1.3 310702898|H,-3.5888537112,4.7505351608,1.2779516214|H,-4.8610401468,4. 1466137769,2.2980881504|C,-3.8234094053,2.5685865753,1.2331657174|H,-2 .7464992621,2.574311995,1.1319614114|H,-4.0481036478,2.0442314832,2.15 60631576|C,-5.0288582741,4.4214351398,-2.4567099565|C,-4.2013946595,2. 2868660304,-2.6007139435|O,-5.1818494412,3.169718586,-3.0510981608|O,- 4.049935049,1.2027880794,-3.0719684885|O,-5.6660375498,5.3715923584,-2 .7906038033||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6103682|RMSD=8 .776e-009|RMSF=1.343e-005|Dipole=0.9786297,0.214482,2.4444143|Quadrupo le=5.355011,-2.0155282,-3.3394827,3.4291327,-0.7205803,-0.2809561|PG=C 01 [X(C10H10O3)]||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 4 minutes 50.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:34:33 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.7680994335,2.0031118165,-0.239782382 C,0,-4.4624632095,1.7737888032,0.1091910088 C,0,-5.4430835994,4.3054536274,0.2804755815 C,0,-6.2713643177,3.3024600682,-0.1518429814 H,0,-6.3159995954,1.2604866416,-0.7855614962 H,0,-7.1999778078,3.542534992,-0.6310226842 C,0,-3.4973440755,2.9817706025,-1.4988554276 H,0,-2.5448733581,2.6407131943,-1.1659105567 C,0,-3.9915371027,4.2568401037,-1.4129187592 H,0,-3.5008471264,5.1070434035,-0.9996875458 H,0,-5.7624388271,5.326324682,0.1837442351 H,0,-4.0183029961,0.82335988,-0.1208634877 C,0,-4.3854448742,4.0207173899,1.3310702898 H,0,-3.5888537112,4.7505351608,1.2779516214 H,0,-4.8610401468,4.1466137769,2.2980881504 C,0,-3.8234094053,2.5685865753,1.2331657174 H,0,-2.7464992621,2.574311995,1.1319614114 H,0,-4.0481036478,2.0442314832,2.1560631576 C,0,-5.0288582741,4.4214351398,-2.4567099565 C,0,-4.2013946595,2.2868660304,-2.6007139435 O,0,-5.1818494412,3.169718586,-3.0510981608 O,0,-4.049935049,1.2027880794,-3.0719684885 O,0,-5.6660375498,5.3715923584,-2.7906038033 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3962 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2308 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.074 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5177 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3707 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2309 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.074 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5177 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0651 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3702 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4808 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0651 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4808 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0817 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.085 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5602 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0817 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.085 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3941 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.1918 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3941 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.1917 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.8804 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0296 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.5023 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.9305 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.1702 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1312 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.3877 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.9044 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.6105 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.9215 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.1715 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.141 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.3846 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.8954 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.6078 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.883 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.5002 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.0303 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 89.3215 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.6174 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 94.3911 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.9365 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 120.4998 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.1732 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.6115 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 89.3047 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 94.4068 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.9423 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.1735 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 120.4978 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.6481 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 106.8418 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.4711 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.756 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.0763 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 108.7743 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.4705 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.6523 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 106.8373 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.0755 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 108.774 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.7579 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 106.1182 calculate D2E/DX2 analytically ! ! A44 A(9,19,23) 131.3504 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 122.5287 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 106.1165 calculate D2E/DX2 analytically ! ! A47 A(7,20,22) 131.3542 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 122.5266 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 110.7122 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.8018 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0682 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.425 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.765 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -3.5013 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -160.0081 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0019 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.6517 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.6424 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0075 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.9772 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.2095 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) -54.4362 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.7808 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.4058 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) 66.7602 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 63.8571 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9563 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) -175.6019 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.4119 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.2852 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8661 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.0965 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.7768 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.6255 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 170.5005 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6272 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -70.2215 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.8048 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.7672 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0624 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 3.4903 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4082 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 160.0198 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.2515 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.9371 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) 54.399 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.4461 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.7425 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) -66.7956 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.921 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -63.8904 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) 175.5715 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.2247 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.9285 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.3531 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.7304 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5772 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.1412 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6649 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 70.182 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -170.5365 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0232 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 102.8953 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) -100.8745 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -102.8738 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0017 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) 156.2285 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) 100.9054 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) -156.2225 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0078 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) 105.146 calculate D2E/DX2 analytically ! ! D63 D(2,7,20,22) -74.2512 calculate D2E/DX2 analytically ! ! D64 D(8,7,20,21) -163.0518 calculate D2E/DX2 analytically ! ! D65 D(8,7,20,22) 17.551 calculate D2E/DX2 analytically ! ! D66 D(9,7,20,21) -5.0172 calculate D2E/DX2 analytically ! ! D67 D(9,7,20,22) 175.5856 calculate D2E/DX2 analytically ! ! D68 D(3,9,19,21) -105.1582 calculate D2E/DX2 analytically ! ! D69 D(3,9,19,23) 74.2354 calculate D2E/DX2 analytically ! ! D70 D(7,9,19,21) 5.0046 calculate D2E/DX2 analytically ! ! D71 D(7,9,19,23) -175.6018 calculate D2E/DX2 analytically ! ! D72 D(10,9,19,21) 163.0501 calculate D2E/DX2 analytically ! ! D73 D(10,9,19,23) -17.5563 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0374 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 124.6782 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -118.1049 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -124.5991 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0418 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 117.2587 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 118.1858 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -117.1734 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0435 calculate D2E/DX2 analytically ! ! D83 D(9,19,21,20) -8.392 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) 172.1479 calculate D2E/DX2 analytically ! ! D85 D(7,20,21,19) 8.3965 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) -172.1402 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 -5.768099 2.003112 -0.239782 2 6 0 -4.462463 1.773789 0.109191 3 6 0 -5.443084 4.305454 0.280476 4 6 0 -6.271364 3.302460 -0.151843 5 1 0 -6.316000 1.260487 -0.785561 6 1 0 -7.199978 3.542535 -0.631023 7 6 0 -3.497344 2.981771 -1.498855 8 1 0 -2.544873 2.640713 -1.165911 9 6 0 -3.991537 4.256840 -1.412919 10 1 0 -3.500847 5.107043 -0.999688 11 1 0 -5.762439 5.326325 0.183744 12 1 0 -4.018303 0.823360 -0.120863 13 6 0 -4.385445 4.020717 1.331070 14 1 0 -3.588854 4.750535 1.277952 15 1 0 -4.861040 4.146614 2.298088 16 6 0 -3.823409 2.568587 1.233166 17 1 0 -2.746499 2.574312 1.131961 18 1 0 -4.048104 2.044231 2.156063 19 6 0 -5.028858 4.421435 -2.456710 20 6 0 -4.201395 2.286866 -2.600714 21 8 0 -5.181849 3.169719 -3.051098 22 8 0 -4.049935 1.202788 -3.071968 23 8 0 -5.666038 5.371592 -2.790604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370787 0.000000 3 C 2.382663 2.720346 0.000000 4 C 1.396179 2.382666 1.370746 0.000000 5 H 1.072176 2.121240 3.342191 2.138515 0.000000 6 H 2.138497 3.342210 2.121215 1.072181 2.452151 7 C 2.774773 2.230804 2.950264 3.100399 3.378820 8 H 3.413713 2.460608 3.641842 3.918287 4.033743 9 C 3.100276 2.950277 2.230905 2.774665 3.843805 10 H 3.918199 3.642102 2.460416 3.413375 4.771471 11 H 3.350097 3.783650 1.074022 2.113682 4.216281 12 H 2.113704 1.074020 3.783656 3.350102 2.431525 13 C 2.906896 2.558830 1.517703 2.504320 3.978196 14 H 3.821121 3.315149 2.152028 3.367061 4.886292 15 H 3.443566 3.252758 2.105888 2.950216 4.467162 16 C 2.504228 1.517700 2.558842 2.906768 3.464014 17 H 3.367197 2.152075 3.315637 3.821391 4.259620 18 H 2.949602 2.105830 3.252218 3.442740 3.796151 19 C 3.362965 3.730239 2.770779 2.847514 3.800140 20 C 2.847644 2.770377 3.730649 3.363506 2.969813 21 O 3.099703 3.528961 3.529521 3.100055 3.172400 22 O 3.407915 3.258220 4.775592 4.227352 3.219633 23 O 4.226555 4.775101 3.258510 3.407461 4.619939 6 7 8 9 10 6 H 0.000000 7 C 3.844098 0.000000 8 H 4.771728 1.065069 0.000000 9 C 3.378711 1.370188 2.183052 0.000000 10 H 4.033258 2.183109 2.650340 1.065074 0.000000 11 H 2.431516 3.668614 4.403045 2.613278 2.561912 12 H 4.216305 2.613235 2.562400 3.668639 4.403412 13 C 3.464111 3.142708 3.395148 2.782156 2.719384 14 H 4.259538 3.293563 3.393185 2.765262 2.307051 15 H 3.796740 4.199203 4.430762 3.813103 3.694303 16 C 3.978063 2.782262 2.719453 3.143283 3.396092 17 H 4.886618 2.766042 2.307656 3.295062 3.395246 18 H 4.466214 3.813233 3.694726 4.199580 4.431599 19 C 2.969741 2.309904 3.317727 1.480752 2.219863 20 C 3.801038 1.480767 2.219894 2.309912 3.317748 21 O 3.173106 2.298334 3.284421 2.298327 3.284400 22 O 4.621190 2.438200 2.822392 3.476074 4.454105 23 O 3.219039 3.476074 4.454099 2.438163 2.822307 11 12 13 14 15 11 H 0.000000 12 H 4.838542 0.000000 13 C 2.217449 3.530722 0.000000 14 H 2.500659 4.190921 1.081671 0.000000 15 H 2.583542 4.195897 1.084972 1.738924 0.000000 16 C 3.530756 2.217475 1.560177 2.194976 2.168158 17 H 4.191489 2.500578 2.194966 2.338123 2.881539 18 H 4.195369 2.583759 2.168158 2.882025 2.258550 19 C 2.885994 4.407215 3.862879 4.016169 4.765689 20 C 4.407763 2.885313 4.301051 4.635614 5.281293 21 O 3.930934 3.930078 4.534519 4.876196 5.447113 22 O 5.525929 2.975565 5.238324 5.632132 6.177500 23 O 2.976254 5.525302 4.522497 4.610157 5.295600 16 17 18 19 20 16 C 0.000000 17 H 1.081670 0.000000 18 H 1.084977 1.738949 0.000000 19 C 4.301318 4.636765 5.281160 0.000000 20 C 3.862755 4.016492 4.765427 2.293865 0.000000 21 O 4.534494 4.876825 5.446708 1.394094 1.394118 22 O 4.522267 4.610103 5.295314 3.420018 1.191741 23 O 5.238592 5.633383 6.177261 1.191756 3.420055 21 22 23 21 O 0.000000 22 O 2.269467 0.000000 23 O 2.269481 4.479942 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817099 -0.697663 1.433996 2 6 0 1.253560 -1.360124 0.316093 3 6 0 1.254109 1.360222 0.315419 4 6 0 0.817412 0.698516 1.433626 5 1 0 0.272628 -1.225342 2.192064 6 1 0 0.273262 1.226809 2.191504 7 6 0 -0.345258 -0.685103 -1.085555 8 1 0 0.058938 -1.325152 -1.834778 9 6 0 -0.345329 0.685085 -1.085624 10 1 0 0.058794 1.325188 -1.834846 11 1 0 1.093556 2.419329 0.237717 12 1 0 1.092624 -2.419213 0.238966 13 6 0 2.377798 0.779696 -0.523470 14 1 0 2.340523 1.168155 -1.532293 15 1 0 3.308050 1.129109 -0.087916 16 6 0 2.377798 -0.780481 -0.522664 17 1 0 2.341258 -1.169968 -1.531116 18 1 0 3.307724 -1.129440 -0.086040 19 6 0 -1.455728 1.146910 -0.221703 20 6 0 -1.455739 -1.146955 -0.221728 21 8 0 -2.002570 -0.000012 0.351911 22 8 0 -1.868892 -2.239971 0.012510 23 8 0 -1.868750 2.239971 0.012628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366340 0.8950126 0.6725253 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6898113928 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\SUBSTITUTED\RE RUN\subs TS opt HESSIAN ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610368213 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.81D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 2.92D-03 1.86D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.99D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.38D-05 3.58D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.68D-11 2.27D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.50D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.15D-13 1.00D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.36D-14 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 40 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.54D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 9.22D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-02 3.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-06 1.55D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-08 1.58D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.60D-11 1.18D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.20D-13 7.77D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 468 with 72 vectors. Isotropic polarizability for W= 0.000000 94.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46631 -20.46586 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22472 -11.22392 -11.22311 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19453 -1.50187 -1.43501 Alpha occ. eigenvalues -- -1.38486 -1.18287 -1.11699 -1.05030 -1.04826 Alpha occ. eigenvalues -- -0.94033 -0.88085 -0.85109 -0.83644 -0.79765 Alpha occ. eigenvalues -- -0.73422 -0.69780 -0.69370 -0.68646 -0.65462 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61790 -0.60771 Alpha occ. eigenvalues -- -0.57951 -0.57133 -0.55915 -0.53481 -0.51228 Alpha occ. eigenvalues -- -0.50145 -0.48348 -0.46607 -0.45948 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32443 Alpha virt. eigenvalues -- 0.07337 0.09471 0.18750 0.22031 0.23633 Alpha virt. eigenvalues -- 0.26849 0.27711 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32822 0.32986 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41148 0.41332 0.42257 0.45864 Alpha virt. eigenvalues -- 0.47901 0.48366 0.56226 0.57577 0.64965 Alpha virt. eigenvalues -- 0.66600 0.68661 0.70561 0.84614 0.86099 Alpha virt. eigenvalues -- 0.87237 0.92485 0.93681 0.94053 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00621 1.02603 1.03191 Alpha virt. eigenvalues -- 1.05229 1.09012 1.09028 1.10977 1.13459 Alpha virt. eigenvalues -- 1.15773 1.16329 1.17333 1.20258 1.23270 Alpha virt. eigenvalues -- 1.27396 1.27413 1.27707 1.29188 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34020 1.35603 1.36657 1.38069 Alpha virt. eigenvalues -- 1.39620 1.41431 1.45458 1.49113 1.52616 Alpha virt. eigenvalues -- 1.59564 1.62065 1.69682 1.73429 1.77579 Alpha virt. eigenvalues -- 1.83152 1.87394 1.91084 1.91431 1.94422 Alpha virt. eigenvalues -- 1.94517 1.99510 2.03820 2.04684 2.09436 Alpha virt. eigenvalues -- 2.14138 2.16335 2.42473 2.46506 2.52192 Alpha virt. eigenvalues -- 2.61847 3.24377 3.57054 3.76560 3.94608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309003 0.439828 -0.108416 0.407314 0.401371 -0.032207 2 C 0.439828 5.483514 -0.041173 -0.108421 -0.035670 0.002504 3 C -0.108416 -0.041173 5.483374 0.439820 0.002504 -0.035671 4 C 0.407314 -0.108421 0.439820 5.309025 -0.032210 0.401367 5 H 0.401371 -0.035670 0.002504 -0.032210 0.395683 -0.001394 6 H -0.032207 0.002504 -0.035671 0.401367 -0.001394 0.395675 7 C -0.016661 0.047452 -0.020854 -0.030404 0.000985 -0.000164 8 H 0.000215 -0.009063 0.000754 0.000049 -0.000006 0.000000 9 C -0.030422 -0.020859 0.047467 -0.016649 -0.000164 0.000985 10 H 0.000050 0.000754 -0.009066 0.000214 0.000000 -0.000006 11 H 0.003348 0.000054 0.395521 -0.037541 -0.000031 -0.001859 12 H -0.037542 0.395514 0.000054 0.003349 -0.001860 -0.000031 13 C 0.010145 -0.062005 0.266987 -0.103321 0.000025 0.001770 14 H -0.000345 0.002997 -0.046028 0.003980 0.000001 -0.000021 15 H 0.000041 0.003450 -0.051842 -0.000998 -0.000005 -0.000041 16 C -0.103370 0.266991 -0.062007 0.010144 0.001771 0.000025 17 H 0.003982 -0.046011 0.002998 -0.000346 -0.000021 0.000001 18 H -0.001006 -0.051861 0.003449 0.000044 -0.000041 -0.000005 19 C 0.002641 0.001845 -0.016327 -0.021895 0.000058 0.000660 20 C -0.021885 -0.016350 0.001843 0.002645 0.000659 0.000058 21 O 0.002781 -0.001002 -0.000997 0.002768 -0.000208 -0.000208 22 O -0.001947 -0.001874 0.000004 0.000119 0.000294 0.000000 23 O 0.000120 0.000004 -0.001871 -0.001949 0.000000 0.000296 7 8 9 10 11 12 1 C -0.016661 0.000215 -0.030422 0.000050 0.003348 -0.037542 2 C 0.047452 -0.009063 -0.020859 0.000754 0.000054 0.395514 3 C -0.020854 0.000754 0.047467 -0.009066 0.395521 0.000054 4 C -0.030404 0.000049 -0.016649 0.000214 -0.037541 0.003349 5 H 0.000985 -0.000006 -0.000164 0.000000 -0.000031 -0.001860 6 H -0.000164 0.000000 0.000985 -0.000006 -0.001859 -0.000031 7 C 6.011417 0.388052 0.177573 -0.024389 0.000594 -0.011971 8 H 0.388052 0.374432 -0.024395 -0.000081 -0.000008 -0.000103 9 C 0.177573 -0.024395 6.011430 0.388049 -0.011962 0.000594 10 H -0.024389 -0.000081 0.388049 0.374416 -0.000103 -0.000007 11 H 0.000594 -0.000008 -0.011962 -0.000103 0.412475 0.000001 12 H -0.011971 -0.000103 0.000594 -0.000007 0.000001 0.412470 13 C -0.005447 -0.000226 -0.031952 -0.001203 -0.031456 0.002133 14 H 0.001099 -0.000146 -0.003358 0.002416 -0.000991 -0.000045 15 H 0.000032 0.000008 0.001584 0.000019 -0.001021 -0.000017 16 C -0.031933 -0.001201 -0.005429 -0.000225 0.002133 -0.031449 17 H -0.003346 0.002414 0.001096 -0.000145 -0.000045 -0.000994 18 H 0.001584 0.000019 0.000032 0.000008 -0.000017 -0.001020 19 C -0.071515 0.002092 0.140782 -0.022228 0.001455 -0.000045 20 C 0.140783 -0.022229 -0.071507 0.002091 -0.000045 0.001457 21 O -0.106658 0.001387 -0.106664 0.001387 0.000036 0.000036 22 O -0.083328 -0.000966 0.003746 -0.000002 0.000000 0.002110 23 O 0.003746 -0.000002 -0.083332 -0.000966 0.002105 0.000000 13 14 15 16 17 18 1 C 0.010145 -0.000345 0.000041 -0.103370 0.003982 -0.001006 2 C -0.062005 0.002997 0.003450 0.266991 -0.046011 -0.051861 3 C 0.266987 -0.046028 -0.051842 -0.062007 0.002998 0.003449 4 C -0.103321 0.003980 -0.000998 0.010144 -0.000346 0.000044 5 H 0.000025 0.000001 -0.000005 0.001771 -0.000021 -0.000041 6 H 0.001770 -0.000021 -0.000041 0.000025 0.000001 -0.000005 7 C -0.005447 0.001099 0.000032 -0.031933 -0.003346 0.001584 8 H -0.000226 -0.000146 0.000008 -0.001201 0.002414 0.000019 9 C -0.031952 -0.003358 0.001584 -0.005429 0.001096 0.000032 10 H -0.001203 0.002416 0.000019 -0.000225 -0.000145 0.000008 11 H -0.031456 -0.000991 -0.001021 0.002133 -0.000045 -0.000017 12 H 0.002133 -0.000045 -0.000017 -0.031449 -0.000994 -0.001020 13 C 5.441415 0.387060 0.396791 0.231155 -0.037064 -0.042569 14 H 0.387060 0.495938 -0.026088 -0.037068 -0.004336 0.002064 15 H 0.396791 -0.026088 0.473348 -0.042560 0.002061 -0.005571 16 C 0.231155 -0.037068 -0.042560 5.441378 0.387070 0.396793 17 H -0.037064 -0.004336 0.002061 0.387070 0.495887 -0.026081 18 H -0.042569 0.002064 -0.005571 0.396793 -0.026081 0.473366 19 C 0.000391 0.000055 -0.000021 -0.000004 0.000000 0.000002 20 C -0.000004 0.000000 0.000002 0.000390 0.000054 -0.000021 21 O -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 23 O 0.000014 0.000001 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.002641 -0.021885 0.002781 -0.001947 0.000120 2 C 0.001845 -0.016350 -0.001002 -0.001874 0.000004 3 C -0.016327 0.001843 -0.000997 0.000004 -0.001871 4 C -0.021895 0.002645 0.002768 0.000119 -0.001949 5 H 0.000058 0.000659 -0.000208 0.000294 0.000000 6 H 0.000660 0.000058 -0.000208 0.000000 0.000296 7 C -0.071515 0.140783 -0.106658 -0.083328 0.003746 8 H 0.002092 -0.022229 0.001387 -0.000966 -0.000002 9 C 0.140782 -0.071507 -0.106664 0.003746 -0.083332 10 H -0.022228 0.002091 0.001387 -0.000002 -0.000966 11 H 0.001455 -0.000045 0.000036 0.000000 0.002105 12 H -0.000045 0.001457 0.000036 0.002110 0.000000 13 C 0.000391 -0.000004 -0.000012 0.000000 0.000014 14 H 0.000055 0.000000 0.000000 0.000000 0.000001 15 H -0.000021 0.000002 0.000000 0.000000 0.000000 16 C -0.000004 0.000390 -0.000012 0.000014 0.000000 17 H 0.000000 0.000054 0.000000 0.000001 0.000000 18 H 0.000002 -0.000021 0.000000 0.000000 0.000000 19 C 4.384234 -0.082744 0.189925 -0.001265 0.576627 20 C -0.082744 4.384230 0.189920 0.576637 -0.001264 21 O 0.189925 0.189920 8.630523 -0.045230 -0.045228 22 O -0.001265 0.576637 -0.045230 8.142072 -0.000001 23 O 0.576627 -0.001264 -0.045228 -0.000001 8.142092 Mulliken charges: 1 1 C -0.227036 2 C -0.250616 3 C -0.250521 4 C -0.227104 5 H 0.268258 6 H 0.268267 7 C -0.366648 8 H 0.289003 9 C -0.366643 10 H 0.289017 11 H 0.267356 12 H 0.267365 13 C -0.422628 14 H 0.222816 15 H 0.250827 16 C -0.422607 17 H 0.222827 18 H 0.250830 19 C 0.915277 20 C 0.915282 21 O -0.712544 22 O -0.590385 23 O -0.590392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041222 2 C 0.016749 3 C 0.016835 4 C 0.041162 7 C -0.077645 9 C -0.077627 13 C 0.051015 16 C 0.051051 19 C 0.915277 20 C 0.915282 21 O -0.712544 22 O -0.590385 23 O -0.590392 APT charges: 1 1 C -0.135070 2 C -0.004728 3 C -0.004652 4 C -0.135136 5 H 0.078248 6 H 0.078241 7 C -0.115569 8 H 0.073787 9 C -0.115596 10 H 0.073795 11 H 0.038506 12 H 0.038533 13 C 0.079787 14 H -0.005782 15 H -0.002757 16 C 0.079846 17 H -0.005781 18 H -0.002778 19 C 1.195183 20 C 1.195289 21 O -0.864739 22 O -0.769331 23 O -0.769295 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056822 2 C 0.033805 3 C 0.033854 4 C -0.056894 7 C -0.041782 9 C -0.041801 13 C 0.071247 16 C 0.071286 19 C 1.195183 20 C 1.195289 21 O -0.864739 22 O -0.769331 23 O -0.769295 Electronic spatial extent (au): = 1863.5612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3212 Y= 0.0001 Z= -2.2649 Tot= 6.7147 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1153 YY= -85.0867 ZZ= -71.4839 XY= 0.0001 XZ= 0.4984 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5534 YY= -4.5247 ZZ= 9.0781 XY= 0.0001 XZ= 0.4984 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1306 YYY= 0.0015 ZZZ= 0.4069 XYY= 31.8147 XXY= 0.0020 XXZ= -12.6517 XZZ= -9.4471 YZZ= 0.0010 YYZ= -2.8836 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.6737 YYYY= -860.8899 ZZZZ= -368.3622 XXXY= -0.0047 XXXZ= 4.7170 YYYX= 0.0050 YYYZ= -0.0039 ZZZX= -24.6965 ZZZY= 0.0063 XXYY= -394.5528 XXZZ= -276.8271 YYZZ= -179.7755 XXYZ= -0.0067 YYXZ= -2.3111 ZZXY= -0.0020 N-N= 8.246898113928D+02 E-N=-3.066531158251D+03 KE= 6.044488368087D+02 Exact polarizability: 93.874 0.003 108.789 -0.025 -0.001 82.187 Approx polarizability: 81.091 0.006 119.001 0.674 -0.001 88.446 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -643.7305 -1.2039 -0.8422 -0.0006 0.0001 0.0003 Low frequencies --- 0.8836 64.9896 142.0747 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.6972258 27.4543024 8.8823790 Diagonal vibrational hyperpolarizability: 242.3087925 -0.0474722 9.3838474 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -643.7305 64.9896 142.0747 Red. masses -- 7.6021 4.1863 7.2204 Frc consts -- 1.8561 0.0104 0.0859 IR Inten -- 36.4795 2.2398 0.6313 Raman Activ -- 83.6384 0.7502 2.3556 Depolar (P) -- 0.5923 0.7500 0.7500 Depolar (U) -- 0.7439 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.04 -0.06 0.15 0.05 0.07 0.09 0.04 2 6 0.25 -0.10 0.27 -0.08 0.03 0.12 0.12 0.06 0.07 3 6 0.25 0.10 0.27 0.08 0.03 -0.12 -0.12 0.07 -0.07 4 6 0.01 0.09 -0.05 0.06 0.15 -0.05 -0.07 0.09 -0.04 5 1 -0.21 0.00 -0.14 -0.11 0.26 0.09 0.15 0.08 0.09 6 1 -0.21 0.00 -0.14 0.11 0.26 -0.09 -0.15 0.08 -0.09 7 6 -0.26 0.11 -0.25 0.02 0.06 -0.03 -0.02 -0.17 0.04 8 1 0.21 -0.04 0.15 0.07 0.11 -0.04 -0.02 -0.23 0.08 9 6 -0.26 -0.11 -0.25 -0.02 0.06 0.03 0.02 -0.17 -0.04 10 1 0.21 0.04 0.15 -0.07 0.11 0.04 0.02 -0.23 -0.08 11 1 0.11 0.06 0.11 0.16 0.04 -0.19 -0.26 0.04 -0.15 12 1 0.11 -0.06 0.11 -0.16 0.04 0.19 0.26 0.04 0.15 13 6 -0.01 0.00 0.01 0.00 -0.11 -0.13 -0.02 0.13 0.03 14 1 -0.12 0.01 0.01 -0.09 -0.28 -0.19 0.08 0.16 0.03 15 1 0.07 -0.03 -0.14 0.04 -0.04 -0.28 -0.07 0.14 0.14 16 6 -0.01 0.00 0.01 0.00 -0.11 0.13 0.02 0.13 -0.03 17 1 -0.12 -0.01 0.01 0.09 -0.28 0.19 -0.08 0.16 -0.03 18 1 0.07 0.03 -0.14 -0.05 -0.04 0.28 0.07 0.14 -0.14 19 6 -0.02 -0.01 0.00 -0.02 -0.02 0.09 0.12 -0.08 0.03 20 6 -0.02 0.01 0.00 0.02 -0.02 -0.09 -0.12 -0.08 -0.03 21 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 22 8 0.02 0.00 0.00 0.03 -0.05 -0.18 -0.32 -0.02 -0.15 23 8 0.02 0.00 0.00 -0.03 -0.05 0.18 0.32 -0.02 0.15 4 5 6 A A A Frequencies -- 152.5353 191.7223 200.5158 Red. masses -- 6.9908 14.8745 2.2413 Frc consts -- 0.0958 0.3221 0.0531 IR Inten -- 6.0864 1.0174 0.8979 Raman Activ -- 0.7453 0.2310 0.6869 Depolar (P) -- 0.2359 0.3737 0.7500 Depolar (U) -- 0.3817 0.5441 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.10 -0.08 0.00 -0.02 -0.01 0.08 0.01 2 6 0.14 -0.01 0.06 -0.03 0.00 0.00 -0.09 0.05 -0.01 3 6 0.14 0.01 0.06 -0.03 0.00 0.00 0.09 0.05 0.01 4 6 0.25 0.00 0.10 -0.08 0.00 -0.02 0.01 0.08 -0.01 5 1 0.35 0.00 0.17 -0.10 0.01 -0.04 0.01 0.10 0.03 6 1 0.35 0.00 0.17 -0.10 -0.01 -0.04 -0.01 0.10 -0.03 7 6 0.03 0.00 0.16 0.00 0.00 -0.04 0.00 -0.01 0.01 8 1 0.06 0.01 0.17 -0.08 0.01 -0.10 -0.01 -0.02 0.01 9 6 0.03 0.00 0.16 0.00 0.00 -0.04 0.00 -0.01 -0.01 10 1 0.06 -0.01 0.17 -0.08 -0.01 -0.10 0.01 -0.02 -0.01 11 1 0.16 0.01 0.09 0.00 0.01 0.00 0.12 0.05 -0.03 12 1 0.16 -0.01 0.09 0.00 -0.01 0.00 -0.12 0.05 0.03 13 6 0.05 0.00 -0.07 -0.01 0.00 0.03 0.13 -0.02 0.13 14 1 -0.06 0.00 -0.06 0.02 0.00 0.03 0.39 0.15 0.18 15 1 0.10 0.00 -0.17 -0.02 0.00 0.06 0.11 -0.25 0.37 16 6 0.05 0.00 -0.07 -0.01 0.00 0.03 -0.13 -0.02 -0.13 17 1 -0.06 0.00 -0.06 0.02 0.00 0.03 -0.39 0.14 -0.18 18 1 0.10 0.00 -0.17 -0.02 0.00 0.06 -0.11 -0.25 -0.37 19 6 -0.11 -0.01 -0.01 0.09 -0.01 0.05 0.00 -0.03 0.00 20 6 -0.11 0.01 -0.01 0.09 0.01 0.05 0.00 -0.03 0.00 21 8 -0.17 0.00 -0.06 0.55 0.00 0.55 0.00 -0.04 0.00 22 8 -0.23 0.02 -0.16 -0.24 0.07 -0.28 0.02 -0.04 -0.01 23 8 -0.23 -0.02 -0.16 -0.24 -0.07 -0.28 -0.02 -0.04 0.01 7 8 9 A A A Frequencies -- 260.7193 262.9929 405.2236 Red. masses -- 3.6182 3.9813 3.3760 Frc consts -- 0.1449 0.1622 0.3266 IR Inten -- 1.0016 4.2611 0.7854 Raman Activ -- 1.6017 4.9897 11.9982 Depolar (P) -- 0.7499 0.6498 0.4775 Depolar (U) -- 0.8571 0.7877 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 2 6 0.19 -0.09 0.16 0.09 0.00 -0.09 -0.10 0.02 -0.05 3 6 -0.19 -0.09 -0.16 0.08 0.00 -0.10 -0.10 -0.02 -0.05 4 6 -0.11 -0.01 -0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 5 1 0.21 -0.01 0.15 -0.18 0.00 -0.23 0.34 0.01 0.21 6 1 -0.20 -0.01 -0.14 -0.18 0.00 -0.24 0.34 -0.01 0.21 7 6 -0.03 0.07 -0.05 -0.04 -0.01 0.02 -0.09 -0.01 -0.16 8 1 0.03 0.08 -0.02 -0.08 0.01 -0.01 -0.11 0.00 -0.18 9 6 0.03 0.07 0.05 -0.04 0.01 0.03 -0.09 0.01 -0.16 10 1 -0.02 0.08 0.02 -0.08 0.00 -0.01 -0.11 0.00 -0.18 11 1 -0.22 -0.10 -0.23 0.10 0.00 -0.12 -0.17 -0.03 -0.09 12 1 0.21 -0.10 0.24 0.11 0.00 -0.11 -0.17 0.03 -0.09 13 6 0.00 -0.08 0.06 0.23 0.00 0.09 0.03 0.01 0.11 14 1 0.25 -0.01 0.07 0.40 0.00 0.08 0.22 0.01 0.10 15 1 -0.11 -0.11 0.32 0.14 0.01 0.26 -0.06 -0.01 0.30 16 6 0.00 -0.08 -0.06 0.23 0.00 0.09 0.03 -0.01 0.11 17 1 -0.26 -0.01 -0.07 0.39 0.00 0.08 0.22 -0.01 0.10 18 1 0.11 -0.11 -0.33 0.15 -0.02 0.25 -0.06 0.01 0.30 19 6 -0.04 0.05 0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 20 6 0.04 0.05 -0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 21 8 0.00 0.04 0.00 -0.06 0.00 0.02 0.05 0.00 -0.02 22 8 0.06 0.04 -0.03 -0.10 0.02 0.06 -0.03 0.02 0.05 23 8 -0.06 0.04 0.03 -0.10 -0.02 0.07 -0.03 -0.02 0.05 10 11 12 A A A Frequencies -- 438.4316 492.1893 594.3423 Red. masses -- 9.3404 6.0678 5.4994 Frc consts -- 1.0578 0.8661 1.1446 IR Inten -- 13.0770 1.9520 1.4413 Raman Activ -- 1.2372 9.6674 2.2517 Depolar (P) -- 0.7460 0.7500 0.7500 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 0.07 -0.01 0.00 0.06 0.18 -0.18 2 6 0.04 0.00 0.07 0.00 -0.01 -0.05 0.11 0.06 -0.12 3 6 0.04 0.00 0.07 0.00 -0.01 0.05 -0.11 0.06 0.12 4 6 -0.06 0.00 0.02 -0.07 -0.01 0.00 -0.06 0.18 0.18 5 1 -0.09 -0.01 -0.01 0.15 -0.06 0.02 0.00 0.04 -0.31 6 1 -0.09 0.01 -0.01 -0.15 -0.06 -0.02 0.00 0.04 0.31 7 6 0.18 -0.03 -0.09 0.22 -0.04 0.30 0.05 0.06 -0.05 8 1 0.27 0.01 -0.07 0.19 -0.20 0.41 0.09 0.16 -0.11 9 6 0.18 0.03 -0.08 -0.22 -0.04 -0.30 -0.05 0.06 0.05 10 1 0.27 -0.01 -0.07 -0.19 -0.20 -0.41 -0.09 0.16 0.11 11 1 0.12 0.02 0.12 0.00 -0.02 0.00 0.08 0.08 -0.07 12 1 0.12 -0.02 0.12 0.00 -0.02 0.00 -0.08 0.08 0.07 13 6 -0.05 0.00 -0.06 -0.03 -0.07 0.02 -0.16 -0.20 0.10 14 1 -0.20 0.00 -0.06 -0.05 -0.06 0.03 -0.20 -0.15 0.13 15 1 0.02 0.00 -0.21 -0.03 -0.07 0.01 -0.18 -0.13 0.08 16 6 -0.05 0.00 -0.06 0.03 -0.07 -0.02 0.16 -0.20 -0.10 17 1 -0.20 0.00 -0.06 0.05 -0.06 -0.03 0.20 -0.15 -0.13 18 1 0.02 0.00 -0.21 0.03 -0.07 -0.01 0.18 -0.13 -0.08 19 6 0.08 -0.02 -0.09 -0.12 0.07 -0.16 -0.02 -0.05 0.03 20 6 0.08 0.01 -0.09 0.12 0.07 0.16 0.02 -0.05 -0.03 21 8 0.21 0.00 -0.24 0.00 0.06 0.00 0.00 -0.06 0.00 22 8 -0.25 0.22 0.25 0.03 0.04 -0.14 -0.08 0.00 0.06 23 8 -0.25 -0.22 0.25 -0.03 0.04 0.14 0.08 0.00 -0.06 13 14 15 A A A Frequencies -- 618.4694 636.1747 649.6250 Red. masses -- 2.7262 5.6511 4.4131 Frc consts -- 0.6144 1.3475 1.0973 IR Inten -- 0.1349 0.0795 5.3511 Raman Activ -- 3.7716 13.8028 2.0718 Depolar (P) -- 0.7500 0.2680 0.7500 Depolar (U) -- 0.8571 0.4227 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.02 0.10 -0.12 0.03 0.20 0.12 0.06 -0.02 2 6 -0.10 0.03 -0.06 0.03 0.29 0.02 -0.01 0.04 -0.08 3 6 0.10 0.03 0.06 0.03 -0.29 0.02 0.01 0.04 0.08 4 6 -0.20 -0.02 -0.10 -0.12 -0.03 0.20 -0.12 0.06 0.02 5 1 0.48 -0.07 0.27 -0.04 -0.20 0.09 0.25 -0.02 0.02 6 1 -0.48 -0.07 -0.27 -0.04 0.20 0.09 -0.25 -0.02 -0.02 7 6 0.05 0.04 -0.03 -0.06 -0.02 -0.06 -0.19 -0.12 -0.01 8 1 0.05 0.14 -0.11 -0.14 0.01 -0.14 -0.38 -0.28 0.03 9 6 -0.05 0.04 0.03 -0.06 0.02 -0.06 0.19 -0.12 0.01 10 1 -0.05 0.14 0.11 -0.14 -0.01 -0.14 0.38 -0.28 -0.03 11 1 0.03 0.02 0.02 0.17 -0.27 0.05 0.02 0.03 -0.03 12 1 -0.03 0.02 -0.02 0.17 0.27 0.05 -0.02 0.03 0.03 13 6 0.04 -0.01 -0.02 0.16 -0.06 -0.12 -0.04 -0.05 0.02 14 1 -0.14 -0.05 -0.02 -0.09 0.02 -0.08 -0.19 -0.07 0.02 15 1 0.13 -0.02 -0.21 0.15 0.11 -0.22 0.02 -0.02 -0.14 16 6 -0.04 -0.01 0.02 0.16 0.06 -0.12 0.04 -0.05 -0.02 17 1 0.14 -0.05 0.02 -0.09 -0.02 -0.08 0.19 -0.07 -0.02 18 1 -0.13 -0.02 0.21 0.15 -0.11 -0.22 -0.02 -0.02 0.14 19 6 -0.02 -0.03 0.04 -0.04 0.05 -0.04 0.15 0.09 -0.04 20 6 0.02 -0.03 -0.04 -0.04 -0.05 -0.04 -0.15 0.09 0.04 21 8 0.00 -0.04 0.00 0.03 0.00 0.01 0.00 0.10 0.00 22 8 -0.04 0.01 0.04 0.00 -0.07 0.01 0.13 -0.04 -0.08 23 8 0.04 0.01 -0.04 0.00 0.07 0.01 -0.13 -0.04 0.08 16 17 18 A A A Frequencies -- 684.5884 799.7737 816.0475 Red. masses -- 10.3710 8.4721 3.2263 Frc consts -- 2.8637 3.1928 1.2659 IR Inten -- 2.7257 15.0960 59.4535 Raman Activ -- 11.0767 0.5321 2.4688 Depolar (P) -- 0.1367 0.7500 0.3549 Depolar (U) -- 0.2405 0.8571 0.5238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 0.01 -0.03 0.02 0.04 -0.01 0.01 2 6 -0.02 0.11 -0.01 0.02 0.00 0.02 -0.01 0.00 0.00 3 6 -0.02 -0.11 -0.01 -0.02 0.00 -0.02 -0.01 0.00 0.00 4 6 -0.02 0.00 0.06 -0.01 -0.03 -0.02 0.04 0.01 0.01 5 1 -0.05 -0.07 -0.01 0.03 -0.03 0.04 -0.22 0.04 -0.14 6 1 -0.05 0.07 -0.01 -0.03 -0.03 -0.04 -0.22 -0.04 -0.14 7 6 0.00 0.05 -0.05 -0.13 0.36 0.14 0.04 0.01 0.04 8 1 -0.21 -0.22 0.07 -0.03 0.31 0.24 0.42 -0.03 0.29 9 6 0.00 -0.05 -0.05 0.13 0.36 -0.14 0.04 -0.01 0.04 10 1 -0.21 0.22 0.07 0.04 0.31 -0.24 0.42 0.03 0.29 11 1 -0.11 -0.14 -0.11 0.07 0.02 0.09 -0.22 -0.05 -0.12 12 1 -0.11 0.14 -0.11 -0.07 0.02 -0.09 -0.22 0.05 -0.12 13 6 0.04 -0.02 -0.03 0.00 0.00 -0.02 0.02 0.03 -0.01 14 1 0.01 0.02 -0.01 0.05 -0.02 -0.02 -0.02 0.01 -0.02 15 1 0.01 0.02 0.00 -0.03 0.00 0.03 0.03 0.03 -0.04 16 6 0.04 0.02 -0.03 0.00 0.00 0.02 0.02 -0.03 -0.01 17 1 0.01 -0.02 -0.01 -0.05 -0.02 0.02 -0.02 -0.01 -0.02 18 1 0.01 -0.02 0.00 0.03 0.00 -0.03 0.03 -0.03 -0.04 19 6 0.04 -0.35 0.07 0.17 -0.04 -0.26 -0.18 -0.04 -0.20 20 6 0.04 0.35 0.07 -0.17 -0.04 0.26 -0.18 0.04 -0.20 21 8 -0.23 0.00 0.11 0.00 -0.03 0.00 0.05 0.00 0.13 22 8 0.10 0.39 -0.07 -0.08 -0.22 0.01 0.05 0.01 0.05 23 8 0.10 -0.39 -0.07 0.08 -0.22 0.00 0.05 -0.01 0.05 19 20 21 A A A Frequencies -- 832.0490 844.5827 862.1321 Red. masses -- 1.4315 7.7668 3.5171 Frc consts -- 0.5839 3.2642 1.5402 IR Inten -- 20.6980 0.2414 2.7192 Raman Activ -- 8.0229 13.4883 19.8467 Depolar (P) -- 0.2253 0.7500 0.0035 Depolar (U) -- 0.3678 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.03 0.00 -0.02 0.02 -0.04 0.00 0.07 2 6 0.01 -0.05 0.01 0.01 -0.01 0.01 -0.08 -0.16 0.06 3 6 0.01 0.05 0.01 -0.01 -0.01 -0.01 -0.08 0.16 0.06 4 6 -0.05 -0.02 -0.03 0.00 -0.02 -0.02 -0.04 0.00 0.07 5 1 0.35 -0.02 0.22 -0.04 0.00 0.00 -0.08 0.09 0.11 6 1 0.35 0.02 0.22 0.04 0.00 0.00 -0.08 -0.09 0.11 7 6 0.02 -0.03 -0.01 0.15 0.02 0.19 0.00 -0.02 -0.01 8 1 -0.16 -0.01 -0.12 0.33 0.05 0.27 -0.23 0.03 -0.18 9 6 0.02 0.03 -0.01 -0.15 0.02 -0.19 0.00 0.02 -0.01 10 1 -0.16 0.01 -0.12 -0.33 0.05 -0.27 -0.23 -0.03 -0.18 11 1 0.41 0.13 0.29 0.00 -0.01 0.00 -0.31 0.14 0.13 12 1 0.41 -0.13 0.29 0.00 -0.01 0.01 -0.31 -0.14 0.13 13 6 0.00 -0.02 0.01 -0.03 0.00 0.00 0.15 0.20 -0.10 14 1 0.00 -0.04 0.00 0.04 0.02 0.01 0.02 0.16 -0.11 15 1 0.00 0.00 -0.01 -0.07 0.01 0.08 0.18 0.21 -0.16 16 6 0.00 0.02 0.01 0.03 0.00 0.00 0.15 -0.20 -0.10 17 1 0.00 0.04 0.00 -0.04 0.02 -0.01 0.02 -0.16 -0.11 18 1 0.00 0.00 -0.01 0.07 0.01 -0.08 0.18 -0.21 -0.16 19 6 -0.06 -0.02 -0.06 0.34 0.04 0.32 0.00 0.00 0.00 20 6 -0.06 0.02 -0.06 -0.34 0.04 -0.32 0.00 0.00 0.00 21 8 0.00 0.00 0.05 0.00 0.01 0.00 -0.01 0.00 0.00 22 8 0.03 0.01 0.01 0.08 -0.04 0.09 0.00 0.00 0.00 23 8 0.03 -0.01 0.01 -0.08 -0.04 -0.09 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 886.8645 932.1649 952.9040 Red. masses -- 1.2232 7.8967 1.7336 Frc consts -- 0.5668 4.0428 0.9275 IR Inten -- 24.1039 1.4311 7.0889 Raman Activ -- 5.7717 5.1579 3.1588 Depolar (P) -- 0.6541 0.6498 0.7500 Depolar (U) -- 0.7909 0.7878 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.11 2 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.02 -0.02 3 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.02 0.02 4 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.03 0.11 5 1 -0.11 0.06 -0.07 -0.01 0.01 0.00 0.19 -0.10 -0.05 6 1 -0.11 -0.06 -0.07 -0.01 -0.01 0.00 -0.19 -0.10 0.05 7 6 0.00 -0.01 0.00 0.29 -0.02 -0.28 0.01 0.02 0.01 8 1 -0.21 0.03 -0.15 0.39 -0.18 -0.13 0.02 0.02 0.02 9 6 0.00 0.01 0.00 0.29 0.02 -0.28 -0.01 0.02 -0.01 10 1 -0.21 -0.03 -0.15 0.38 0.18 -0.13 -0.03 0.02 -0.02 11 1 -0.04 0.00 -0.08 -0.05 -0.01 -0.03 -0.48 -0.11 -0.29 12 1 -0.04 0.00 -0.08 -0.05 0.01 -0.03 0.48 -0.11 0.29 13 6 0.02 -0.02 0.08 -0.01 0.00 0.01 0.13 0.00 -0.03 14 1 -0.35 -0.33 -0.02 -0.09 -0.07 -0.01 -0.02 -0.08 -0.06 15 1 0.10 0.24 -0.31 0.02 0.04 -0.09 0.21 -0.04 -0.18 16 6 0.02 0.03 0.08 -0.01 0.00 0.01 -0.13 0.00 0.03 17 1 -0.35 0.33 -0.02 -0.09 0.07 -0.01 0.02 -0.08 0.06 18 1 0.10 -0.24 -0.31 0.02 -0.04 -0.09 -0.21 -0.04 0.18 19 6 -0.01 0.00 -0.01 0.01 0.07 0.09 0.01 0.00 0.01 20 6 -0.01 0.00 -0.01 0.01 -0.07 0.09 -0.01 0.00 -0.01 21 8 0.00 0.00 0.00 -0.31 0.00 0.26 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.07 -0.09 0.03 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.07 0.09 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 960.9829 961.9948 1014.0519 Red. masses -- 2.3696 1.2659 7.5547 Frc consts -- 1.2893 0.6903 4.5771 IR Inten -- 0.6034 69.5056 95.5853 Raman Activ -- 3.0653 10.5219 0.2219 Depolar (P) -- 0.7499 0.4152 0.7500 Depolar (U) -- 0.8571 0.5867 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.01 -0.04 -0.01 -0.03 -0.02 -0.01 0.01 2 6 0.10 0.16 -0.01 -0.05 0.00 -0.01 0.01 0.03 0.00 3 6 -0.10 0.16 0.00 -0.05 0.00 -0.01 -0.01 0.03 0.00 4 6 -0.04 -0.07 -0.01 -0.04 0.01 -0.03 0.02 -0.01 -0.01 5 1 -0.12 -0.20 -0.20 0.32 -0.06 0.19 -0.02 -0.02 0.01 6 1 0.12 -0.20 0.21 0.32 0.06 0.19 0.02 -0.02 -0.01 7 6 -0.02 -0.01 0.00 -0.03 0.02 0.00 0.15 -0.05 -0.12 8 1 0.04 -0.06 0.08 0.37 -0.08 0.32 0.26 0.27 -0.34 9 6 0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.15 -0.05 0.12 10 1 -0.04 -0.06 -0.08 0.37 0.08 0.32 -0.26 0.27 0.34 11 1 0.09 0.22 0.31 -0.04 0.00 -0.02 -0.05 0.03 0.03 12 1 -0.09 0.22 -0.31 -0.04 0.00 -0.02 0.05 0.03 -0.03 13 6 0.08 -0.05 -0.09 0.05 0.00 0.01 0.00 -0.01 -0.01 14 1 0.27 -0.21 -0.16 -0.09 -0.17 -0.05 0.06 -0.02 -0.02 15 1 0.07 -0.17 0.00 0.03 0.21 -0.12 -0.01 -0.04 0.04 16 6 -0.08 -0.05 0.09 0.05 0.00 0.01 0.00 -0.01 0.01 17 1 -0.27 -0.20 0.16 -0.09 0.17 -0.05 -0.06 -0.02 0.02 18 1 -0.07 -0.17 0.00 0.03 -0.20 -0.12 0.01 -0.04 -0.04 19 6 -0.01 0.00 0.02 0.02 0.00 0.03 0.01 -0.12 -0.03 20 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.12 0.03 21 8 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.54 0.00 22 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 -0.03 23 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 0.03 28 29 30 A A A Frequencies -- 1072.5419 1073.5134 1105.5325 Red. masses -- 2.8694 1.5564 2.1429 Frc consts -- 1.9448 1.0568 1.5431 IR Inten -- 9.6765 16.0436 30.9657 Raman Activ -- 8.8583 8.9908 0.0223 Depolar (P) -- 0.2971 0.7497 0.7500 Depolar (U) -- 0.4581 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 -0.10 0.05 0.03 -0.03 0.13 0.05 -0.04 2 6 0.01 0.14 0.02 0.01 -0.06 0.02 0.01 -0.11 0.00 3 6 0.01 -0.14 0.02 -0.01 -0.06 -0.02 -0.01 -0.11 0.00 4 6 0.05 -0.13 -0.10 -0.05 0.03 0.03 -0.13 0.05 0.04 5 1 0.04 0.13 -0.12 -0.07 0.03 -0.12 -0.32 0.11 -0.32 6 1 0.04 -0.13 -0.13 0.07 0.03 0.12 0.32 0.11 0.32 7 6 -0.01 -0.01 -0.01 -0.07 0.01 -0.01 0.07 -0.02 0.00 8 1 0.01 -0.08 0.06 0.38 -0.15 0.39 -0.22 0.14 -0.30 9 6 -0.01 0.01 -0.01 0.07 0.01 0.01 -0.07 -0.02 0.00 10 1 0.03 0.09 0.08 -0.38 -0.15 -0.39 0.22 0.14 0.30 11 1 0.03 -0.11 0.44 0.28 -0.01 0.10 0.21 -0.07 0.07 12 1 0.05 0.11 0.44 -0.27 -0.01 -0.08 -0.21 -0.07 -0.07 13 6 -0.04 0.17 0.05 0.05 0.03 0.02 0.06 0.04 -0.07 14 1 -0.19 0.24 0.08 -0.15 0.03 0.03 0.10 0.06 -0.07 15 1 -0.05 0.24 0.03 0.10 0.06 -0.12 0.01 0.06 0.03 16 6 -0.04 -0.18 0.05 -0.05 0.02 -0.02 -0.06 0.04 0.07 17 1 -0.19 -0.24 0.08 0.15 0.02 -0.03 -0.10 0.06 0.07 18 1 -0.05 -0.25 0.02 -0.10 0.06 0.12 -0.01 0.06 -0.03 19 6 0.01 0.00 0.01 -0.05 -0.03 0.04 0.04 0.03 -0.04 20 6 0.00 0.00 0.01 0.05 -0.03 -0.04 -0.04 0.03 0.04 21 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 -0.03 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1119.9273 1148.3747 1164.4213 Red. masses -- 1.3557 1.5189 1.4037 Frc consts -- 1.0018 1.1802 1.1214 IR Inten -- 5.4795 0.3564 18.3208 Raman Activ -- 1.4156 0.9224 18.1372 Depolar (P) -- 0.1766 0.7500 0.3008 Depolar (U) -- 0.3002 0.8571 0.4625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 -0.03 0.03 -0.08 0.02 0.02 -0.01 2 6 0.07 0.02 0.02 0.00 -0.04 0.00 -0.05 0.01 0.01 3 6 0.07 -0.02 0.02 0.00 -0.04 0.00 -0.05 -0.01 0.01 4 6 -0.05 0.01 -0.03 0.03 0.03 0.08 0.02 -0.02 -0.01 5 1 0.33 -0.14 0.15 0.45 -0.07 0.18 -0.09 0.10 -0.04 6 1 0.33 0.14 0.15 -0.45 -0.07 -0.18 -0.09 -0.10 -0.04 7 6 0.02 0.04 0.02 0.01 -0.02 -0.03 -0.03 0.07 0.02 8 1 -0.04 0.27 -0.21 0.17 0.01 0.04 0.25 0.54 -0.22 9 6 0.02 -0.04 0.02 -0.01 -0.02 0.03 -0.03 -0.07 0.02 10 1 -0.04 -0.27 -0.21 -0.17 0.01 -0.04 0.25 -0.54 -0.22 11 1 -0.30 -0.11 -0.29 0.24 0.01 0.13 0.09 0.03 0.20 12 1 -0.30 0.11 -0.29 -0.24 0.01 -0.13 0.09 -0.03 0.20 13 6 -0.02 0.05 0.02 -0.02 0.02 -0.10 0.02 -0.03 -0.02 14 1 -0.08 0.12 0.05 0.25 0.07 -0.08 0.04 -0.07 -0.03 15 1 0.02 -0.03 -0.01 -0.14 -0.03 0.20 -0.02 0.05 0.01 16 6 -0.02 -0.05 0.02 0.02 0.02 0.10 0.02 0.03 -0.02 17 1 -0.08 -0.12 0.05 -0.25 0.07 0.08 0.04 0.07 -0.03 18 1 0.02 0.03 -0.01 0.14 -0.03 -0.20 -0.02 -0.05 0.01 19 6 0.00 0.00 -0.02 0.02 0.02 -0.02 0.05 0.02 -0.03 20 6 0.00 0.00 -0.02 -0.02 0.02 0.02 0.05 -0.02 -0.03 21 8 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.05 0.00 0.04 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1167.2224 1181.8279 1186.0035 Red. masses -- 2.4007 1.8475 1.6201 Frc consts -- 1.9271 1.5204 1.3427 IR Inten -- 64.7627 1.5886 1.9217 Raman Activ -- 0.9654 9.8008 1.3208 Depolar (P) -- 0.7499 0.3940 0.7500 Depolar (U) -- 0.8571 0.5652 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 -0.11 0.07 -0.06 0.01 -0.02 2 6 0.01 0.03 0.01 0.01 -0.01 -0.08 0.09 -0.01 0.05 3 6 -0.01 0.03 -0.01 0.01 0.01 -0.08 -0.09 -0.01 -0.05 4 6 0.00 -0.02 -0.03 0.00 0.11 0.07 0.06 0.01 0.02 5 1 -0.11 -0.01 -0.04 -0.08 -0.37 -0.15 0.23 -0.03 0.16 6 1 0.11 -0.01 0.04 -0.08 0.37 -0.15 -0.23 -0.03 -0.16 7 6 0.05 -0.05 -0.12 -0.01 0.01 0.00 0.04 -0.01 0.02 8 1 0.60 0.14 0.02 0.09 0.10 -0.01 -0.20 0.08 -0.19 9 6 -0.05 -0.05 0.12 -0.01 -0.01 0.00 -0.04 -0.01 -0.02 10 1 -0.60 0.14 -0.02 0.09 -0.10 -0.01 0.20 0.07 0.18 11 1 -0.06 0.02 -0.05 0.42 0.07 -0.11 0.32 0.08 0.24 12 1 0.06 0.02 0.05 0.43 -0.07 -0.11 -0.32 0.08 -0.24 13 6 0.02 -0.01 0.05 -0.03 0.11 0.03 0.07 0.00 0.08 14 1 -0.14 -0.03 0.04 -0.07 0.08 0.02 -0.23 -0.11 0.04 15 1 0.07 0.01 -0.08 -0.09 0.25 0.04 0.16 0.09 -0.21 16 6 -0.02 -0.01 -0.05 -0.03 -0.11 0.03 -0.07 0.00 -0.08 17 1 0.14 -0.04 -0.04 -0.07 -0.08 0.02 0.23 -0.11 -0.04 18 1 -0.07 0.01 0.08 -0.09 -0.25 0.04 -0.16 0.09 0.21 19 6 0.10 0.09 -0.12 0.01 0.01 0.00 0.01 0.01 0.00 20 6 -0.10 0.09 0.12 0.01 -0.01 0.00 -0.01 0.01 0.00 21 8 0.00 -0.09 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 22 8 0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1301.7960 1310.5291 1324.9062 Red. masses -- 1.2276 2.4255 1.4261 Frc consts -- 1.2257 2.4543 1.4750 IR Inten -- 1.7928 234.7534 84.6535 Raman Activ -- 12.0414 49.5796 2.7067 Depolar (P) -- 0.7500 0.2580 0.2459 Depolar (U) -- 0.8571 0.4102 0.3948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 -0.02 0.04 0.02 0.00 0.02 0.01 2 6 -0.03 0.04 0.06 0.02 -0.01 -0.03 -0.01 0.00 -0.01 3 6 0.03 0.04 -0.06 0.02 0.01 -0.03 -0.01 0.00 -0.01 4 6 -0.01 -0.04 0.03 -0.02 -0.04 0.02 0.00 -0.02 0.01 5 1 0.07 -0.35 -0.21 -0.06 0.37 0.22 -0.09 0.38 0.20 6 1 -0.07 -0.35 0.21 -0.06 -0.37 0.22 -0.09 -0.38 0.20 7 6 0.01 0.00 0.00 -0.07 -0.05 0.03 0.02 0.02 -0.03 8 1 -0.05 0.01 -0.03 -0.02 -0.17 0.16 0.14 0.14 -0.06 9 6 -0.01 0.00 0.00 -0.07 0.05 0.03 0.02 -0.02 -0.03 10 1 0.05 0.01 0.03 -0.02 0.17 0.16 0.14 -0.14 -0.06 11 1 0.29 0.05 -0.46 0.18 0.02 -0.31 0.26 0.02 -0.29 12 1 -0.29 0.06 0.46 0.18 -0.02 -0.31 0.26 -0.02 -0.29 13 6 -0.01 0.01 0.01 0.00 0.02 0.01 0.01 0.00 0.00 14 1 -0.02 0.03 0.02 -0.11 0.19 0.08 -0.14 0.25 0.10 15 1 -0.03 0.09 0.00 0.05 -0.05 -0.04 0.02 0.02 -0.03 16 6 0.01 0.01 -0.01 0.00 -0.02 0.01 0.01 0.00 0.00 17 1 0.02 0.04 -0.02 -0.11 -0.19 0.08 -0.14 -0.25 0.10 18 1 0.03 0.09 0.00 0.05 0.05 -0.04 0.02 -0.02 -0.03 19 6 0.00 0.00 0.00 0.14 0.07 -0.12 -0.08 -0.04 0.08 20 6 0.00 0.00 0.00 0.14 -0.07 -0.12 -0.08 0.04 0.08 21 8 0.00 0.00 0.00 -0.09 0.00 0.08 0.05 0.00 -0.05 22 8 0.00 0.00 0.00 -0.02 0.03 0.02 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 -0.02 -0.03 0.02 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1381.9393 1411.5717 1430.0256 Red. masses -- 1.1093 1.7969 1.0827 Frc consts -- 1.2482 2.1095 1.3045 IR Inten -- 4.0214 17.9371 1.2360 Raman Activ -- 10.0209 39.6761 5.5592 Depolar (P) -- 0.6896 0.2822 0.7499 Depolar (U) -- 0.8163 0.4401 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.04 -0.07 -0.07 -0.01 0.00 0.01 2 6 0.03 0.01 0.03 -0.08 0.00 0.07 0.02 0.00 0.02 3 6 0.03 -0.01 0.03 -0.08 0.00 0.07 -0.02 0.00 -0.02 4 6 -0.01 -0.01 0.00 0.04 0.07 -0.07 0.01 0.00 -0.01 5 1 -0.02 0.16 0.09 0.05 -0.13 -0.10 0.00 -0.03 -0.01 6 1 -0.02 -0.16 0.09 0.05 0.13 -0.10 0.00 -0.03 0.01 7 6 0.02 0.01 0.01 0.02 0.03 0.02 0.00 -0.01 0.01 8 1 -0.09 -0.04 -0.01 -0.18 -0.10 0.02 0.00 0.06 -0.04 9 6 0.02 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.01 -0.01 10 1 -0.09 0.04 -0.01 -0.18 0.10 0.02 0.00 0.06 0.04 11 1 0.01 -0.03 -0.14 0.02 0.00 -0.04 0.03 0.01 -0.01 12 1 0.01 0.03 -0.14 0.02 0.00 -0.04 -0.03 0.01 0.01 13 6 -0.02 0.00 -0.04 0.06 -0.09 -0.02 -0.03 0.00 -0.04 14 1 0.18 -0.22 -0.13 -0.26 0.44 0.19 -0.14 0.45 0.13 15 1 -0.30 0.43 0.23 -0.13 0.25 0.09 0.18 -0.45 -0.12 16 6 -0.02 0.00 -0.04 0.05 0.09 -0.02 0.03 0.00 0.04 17 1 0.18 0.22 -0.13 -0.26 -0.45 0.19 0.13 0.45 -0.13 18 1 -0.30 -0.43 0.23 -0.12 -0.25 0.09 -0.18 -0.45 0.13 19 6 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 20 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1456.9861 1517.2602 1533.1758 Red. masses -- 1.6118 1.3734 1.4124 Frc consts -- 2.0160 1.8628 1.9561 IR Inten -- 0.0004 5.6807 2.7767 Raman Activ -- 0.5613 0.2049 0.5705 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.06 -0.01 2 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 -0.08 3 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 0.02 0.08 4 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.06 0.01 5 1 0.01 -0.02 -0.01 -0.02 0.11 0.04 -0.09 0.42 0.26 6 1 -0.01 -0.02 0.01 0.02 0.11 -0.04 0.09 0.42 -0.26 7 6 -0.10 -0.07 0.10 0.01 0.00 -0.01 -0.01 0.00 0.01 8 1 0.26 0.58 -0.24 -0.01 -0.02 0.01 0.02 0.02 0.00 9 6 0.10 -0.07 -0.10 -0.01 0.00 0.01 0.01 0.00 -0.01 10 1 -0.26 0.58 0.24 0.01 -0.02 -0.01 -0.02 0.02 0.00 11 1 -0.02 0.00 0.00 0.09 -0.02 -0.11 0.25 0.03 -0.39 12 1 0.02 0.00 0.00 -0.09 -0.02 0.11 -0.25 0.03 0.39 13 6 -0.01 0.01 0.01 -0.07 0.09 0.05 0.04 -0.01 -0.03 14 1 0.03 -0.08 -0.03 0.21 -0.40 -0.15 -0.03 0.07 0.00 15 1 -0.02 0.03 0.01 0.20 -0.41 -0.14 -0.03 0.06 0.05 16 6 0.01 0.01 -0.01 0.07 0.09 -0.05 -0.04 -0.01 0.03 17 1 -0.03 -0.08 0.03 -0.21 -0.40 0.15 0.03 0.07 0.00 18 1 0.02 0.03 -0.01 -0.20 -0.40 0.14 0.03 0.06 -0.05 19 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1549.1434 1606.6122 1653.2090 Red. masses -- 2.4007 1.7333 1.1184 Frc consts -- 3.3944 2.6360 1.8009 IR Inten -- 40.8145 5.1466 7.5794 Raman Activ -- 84.5000 2.3561 19.2100 Depolar (P) -- 0.3088 0.7366 0.7500 Depolar (U) -- 0.4719 0.8483 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.04 0.02 0.09 -0.03 -0.01 0.02 0.03 2 6 -0.06 0.06 0.03 -0.07 0.00 0.11 0.00 -0.01 -0.02 3 6 -0.06 -0.06 0.03 -0.07 0.00 0.11 0.00 -0.01 0.02 4 6 0.01 0.08 -0.04 0.02 -0.09 -0.03 0.01 0.02 -0.03 5 1 -0.02 0.18 0.12 0.10 -0.25 -0.24 0.01 -0.10 -0.03 6 1 -0.02 -0.17 0.12 0.10 0.25 -0.24 -0.01 -0.09 0.03 7 6 0.04 0.19 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 8 1 -0.32 -0.15 0.13 0.04 0.03 -0.05 -0.01 0.00 0.00 9 6 0.04 -0.19 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 10 1 -0.32 0.15 0.13 0.04 -0.03 -0.05 0.01 0.00 0.00 11 1 0.21 -0.04 -0.07 0.28 0.00 -0.44 0.02 -0.01 -0.03 12 1 0.21 0.04 -0.07 0.28 0.00 -0.44 -0.02 -0.01 0.03 13 6 0.00 0.07 0.01 0.01 0.03 -0.01 0.03 0.04 -0.03 14 1 0.08 -0.24 -0.11 0.09 -0.15 -0.09 -0.44 -0.21 -0.08 15 1 0.17 -0.30 -0.07 0.07 -0.11 -0.02 -0.10 -0.24 0.42 16 6 0.00 -0.07 0.01 0.01 -0.03 -0.01 -0.04 0.04 0.03 17 1 0.08 0.24 -0.11 0.09 0.15 -0.09 0.44 -0.21 0.08 18 1 0.17 0.31 -0.07 0.07 0.11 -0.02 0.10 -0.24 -0.42 19 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1661.3945 1685.1917 1721.6245 Red. masses -- 2.7360 1.2837 2.9324 Frc consts -- 4.4496 2.1479 5.1210 IR Inten -- 12.8198 4.9437 12.9170 Raman Activ -- 16.8140 18.4869 7.8291 Depolar (P) -- 0.5646 0.6607 0.7500 Depolar (U) -- 0.7217 0.7957 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.18 0.07 0.01 -0.07 -0.03 -0.08 0.11 0.17 2 6 0.02 -0.07 -0.05 -0.02 0.03 0.03 0.09 -0.07 -0.16 3 6 0.02 0.07 -0.05 -0.02 -0.03 0.03 -0.09 -0.07 0.16 4 6 -0.02 -0.18 0.07 0.01 0.07 -0.03 0.08 0.11 -0.17 5 1 0.05 -0.23 -0.17 -0.01 0.08 0.06 0.01 -0.46 -0.13 6 1 0.05 0.23 -0.17 -0.01 -0.08 0.06 -0.01 -0.46 0.13 7 6 0.01 0.17 -0.01 0.00 -0.05 0.01 -0.01 0.00 0.00 8 1 -0.12 -0.07 0.15 0.01 0.01 -0.05 0.03 0.00 0.02 9 6 0.01 -0.17 -0.01 0.00 0.05 0.01 0.01 0.00 0.00 10 1 -0.12 0.07 0.15 0.01 -0.01 -0.05 -0.03 0.00 -0.02 11 1 0.00 0.07 -0.07 0.00 -0.04 0.01 0.16 -0.09 -0.20 12 1 0.00 -0.07 -0.07 0.00 0.04 0.01 -0.16 -0.09 0.20 13 6 -0.03 -0.05 0.02 -0.04 -0.01 0.03 0.00 0.01 -0.01 14 1 0.26 0.24 0.10 0.47 0.15 0.05 0.27 0.00 -0.03 15 1 0.03 0.25 -0.29 0.12 0.18 -0.42 0.06 0.06 -0.17 16 6 -0.03 0.05 0.02 -0.04 0.01 0.03 0.00 0.01 0.01 17 1 0.26 -0.24 0.10 0.47 -0.15 0.05 -0.27 0.00 0.03 18 1 0.03 -0.25 -0.29 0.12 -0.18 -0.42 -0.06 0.06 0.17 19 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.0577 2064.5906 3204.0336 Red. masses -- 12.7498 12.3286 1.0681 Frc consts -- 29.4515 30.9623 6.4602 IR Inten -- 655.9871 253.3547 14.9434 Raman Activ -- 21.6732 81.6211 53.2348 Depolar (P) -- 0.7500 0.1510 0.7500 Depolar (U) -- 0.8571 0.2624 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 7 6 -0.02 -0.06 0.02 0.04 0.05 -0.02 0.00 0.00 0.00 8 1 0.06 0.09 -0.05 -0.08 -0.13 0.03 0.00 0.00 0.00 9 6 0.02 -0.06 -0.02 0.04 -0.05 -0.02 0.00 0.00 0.00 10 1 -0.06 0.09 0.05 -0.08 0.13 0.03 0.00 0.00 0.00 11 1 -0.05 0.00 0.00 -0.04 0.01 0.00 0.00 -0.02 0.00 12 1 0.05 0.00 0.00 -0.04 -0.01 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 14 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.06 -0.19 15 1 -0.01 0.01 0.01 -0.01 0.02 0.00 0.58 0.20 0.28 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 17 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.06 0.19 18 1 0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.58 0.20 -0.28 19 6 -0.24 0.51 0.15 -0.20 0.54 0.12 0.00 0.00 0.00 20 6 0.24 0.51 -0.15 -0.20 -0.54 0.12 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 8 -0.14 -0.34 0.08 0.12 0.31 -0.07 0.00 0.00 0.00 23 8 0.14 -0.34 -0.08 0.12 -0.31 -0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.1562 3245.7735 3268.1515 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5142 6.7917 6.9141 IR Inten -- 28.1769 8.4956 26.9849 Raman Activ -- 207.1665 32.5676 78.9859 Depolar (P) -- 0.1380 0.7500 0.7169 Depolar (U) -- 0.2425 0.8571 0.8351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 11 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 12 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 13 6 -0.04 -0.03 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 14 1 -0.03 0.09 -0.26 0.03 -0.24 0.64 0.03 -0.23 0.61 15 1 0.56 0.19 0.27 0.16 0.06 0.06 0.23 0.09 0.10 16 6 -0.04 0.02 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 17 1 -0.03 -0.09 -0.26 -0.03 -0.24 -0.64 0.03 0.23 0.61 18 1 0.55 -0.19 0.27 -0.16 0.06 -0.06 0.23 -0.09 0.10 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3351.7036 3355.9279 3370.0441 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1929 7.2223 7.3136 IR Inten -- 0.6071 0.6184 5.4044 Raman Activ -- 17.9941 98.1855 28.5459 Depolar (P) -- 0.7500 0.5640 0.7500 Depolar (U) -- 0.8571 0.7212 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.04 -0.01 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.04 0.01 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.04 5 1 -0.22 -0.21 0.31 0.14 0.14 -0.19 0.28 0.27 -0.40 6 1 0.22 -0.22 -0.31 0.14 -0.14 -0.19 -0.28 0.27 0.40 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 11 1 -0.08 0.55 -0.04 -0.10 0.64 -0.05 -0.06 0.43 -0.04 12 1 0.08 0.54 0.04 -0.10 -0.64 -0.05 0.06 0.43 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3384.9164 3454.9151 3473.2841 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4113 7.6704 7.8212 IR Inten -- 3.2184 0.5699 2.0900 Raman Activ -- 150.1170 42.9976 76.3391 Depolar (P) -- 0.1576 0.7500 0.1333 Depolar (U) -- 0.2723 0.8571 0.2353 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.03 0.04 0.04 0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 0.28 -0.42 -0.49 -0.28 0.42 0.49 9 6 0.00 0.00 0.00 0.03 0.04 -0.04 0.02 0.04 -0.04 10 1 0.00 0.00 0.00 -0.28 -0.42 0.49 -0.28 -0.42 0.49 11 1 -0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 12 1 -0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.398072016.442282683.52921 X 0.99983 -0.00002 -0.01856 Y 0.00002 1.00000 -0.00001 Z 0.01856 0.00001 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03228 Rotational constants (GHZ): 1.23663 0.89501 0.67253 1 imaginary frequencies ignored. Zero-point vibrational energy 513194.5 (Joules/Mol) 122.65644 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.51 204.41 219.46 275.85 288.50 (Kelvin) 375.12 378.39 583.03 630.80 708.15 855.12 889.84 915.31 934.66 984.97 1150.69 1174.11 1197.13 1215.16 1240.41 1276.00 1341.18 1371.01 1382.64 1384.09 1458.99 1543.15 1544.54 1590.61 1611.32 1652.25 1675.34 1679.37 1700.38 1706.39 1872.99 1885.56 1906.24 1988.30 2030.93 2057.49 2096.28 2183.00 2205.90 2228.87 2311.55 2378.60 2390.37 2424.61 2477.03 2848.86 2970.48 4609.88 4637.40 4669.94 4702.14 4822.35 4828.43 4848.74 4870.13 4970.85 4997.27 Zero-point correction= 0.195465 (Hartree/Particle) Thermal correction to Energy= 0.204891 Thermal correction to Enthalpy= 0.205835 Thermal correction to Gibbs Free Energy= 0.160238 Sum of electronic and zero-point Energies= -605.414903 Sum of electronic and thermal Energies= -605.405477 Sum of electronic and thermal Enthalpies= -605.404533 Sum of electronic and thermal Free Energies= -605.450131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.571 36.964 95.969 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.794 31.003 24.084 Vibration 1 0.597 1.971 4.300 Vibration 2 0.616 1.911 2.776 Vibration 3 0.619 1.900 2.640 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.839 2.128 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.459 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.197699D-73 -73.703995 -169.709720 Total V=0 0.159842D+17 16.203691 37.310377 Vib (Bot) 0.210431D-87 -87.676890 -201.883499 Vib (Bot) 1 0.317555D+01 0.501820 1.155482 Vib (Bot) 2 0.143038D+01 0.155452 0.357942 Vib (Bot) 3 0.132834D+01 0.123311 0.283934 Vib (Bot) 4 0.104325D+01 0.018389 0.042342 Vib (Bot) 5 0.994216D+00 -0.002519 -0.005801 Vib (Bot) 6 0.744720D+00 -0.128007 -0.294747 Vib (Bot) 7 0.737451D+00 -0.132267 -0.304555 Vib (Bot) 8 0.438159D+00 -0.358368 -0.825174 Vib (Bot) 9 0.394786D+00 -0.403638 -0.929411 Vib (Bot) 10 0.336230D+00 -0.473363 -1.089959 Vib (Bot) 11 0.252696D+00 -0.597401 -1.375568 Vib (Bot) 12 0.236838D+00 -0.625549 -1.440380 Vib (V=0) 0.170136D+03 2.230796 5.136597 Vib (V=0) 1 0.371468D+01 0.569921 1.312292 Vib (V=0) 2 0.201525D+01 0.304330 0.700745 Vib (V=0) 3 0.191933D+01 0.283150 0.651977 Vib (V=0) 4 0.165688D+01 0.219291 0.504937 Vib (V=0) 5 0.161286D+01 0.207598 0.478011 Vib (V=0) 6 0.139700D+01 0.145196 0.334327 Vib (V=0) 7 0.139097D+01 0.143319 0.330004 Vib (V=0) 8 0.116482D+01 0.066258 0.152565 Vib (V=0) 9 0.113707D+01 0.055787 0.128453 Vib (V=0) 10 0.110254D+01 0.042393 0.097614 Vib (V=0) 11 0.106023D+01 0.025399 0.058484 Vib (V=0) 12 0.105326D+01 0.022534 0.051886 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100596D+07 6.002579 13.821450 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016833 0.000014060 0.000001944 2 6 -0.000016349 0.000004044 -0.000001721 3 6 0.000024932 0.000014790 -0.000012771 4 6 -0.000013842 -0.000037503 0.000004448 5 1 -0.000006221 -0.000006246 -0.000001696 6 1 -0.000003622 0.000005962 -0.000001769 7 6 -0.000010432 -0.000017515 0.000016610 8 1 0.000010650 -0.000007563 -0.000002958 9 6 -0.000021619 0.000005687 0.000030537 10 1 0.000009381 0.000003822 -0.000007788 11 1 -0.000002783 0.000002140 0.000005188 12 1 0.000005269 -0.000001671 0.000000934 13 6 -0.000000610 -0.000000026 -0.000004952 14 1 0.000001760 0.000001866 0.000004474 15 1 -0.000003103 0.000001090 0.000003463 16 6 -0.000004306 0.000002727 -0.000004892 17 1 0.000002244 -0.000000692 -0.000000669 18 1 0.000003448 -0.000000921 0.000001573 19 6 0.000004677 0.000040255 -0.000021896 20 6 0.000025071 0.000012447 -0.000028002 21 8 -0.000023574 -0.000010598 -0.000007661 22 8 -0.000008941 0.000007854 0.000017044 23 8 0.000011136 -0.000034010 0.000010558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040255 RMS 0.000013431 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036027 RMS 0.000005202 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 --- -0.04465 0.00129 0.00504 0.01156 0.01174 Eigenvalues --- 0.01632 0.01664 0.01886 0.02216 0.02234 Eigenvalues --- 0.02454 0.02958 0.03228 0.03449 0.03621 Eigenvalues --- 0.04164 0.04584 0.04721 0.05129 0.05258 Eigenvalues --- 0.05529 0.05558 0.05758 0.06084 0.07552 Eigenvalues --- 0.07944 0.08309 0.08831 0.09373 0.09998 Eigenvalues --- 0.10968 0.12726 0.13406 0.14086 0.14244 Eigenvalues --- 0.16533 0.16920 0.21274 0.21466 0.24799 Eigenvalues --- 0.26532 0.27400 0.28111 0.29876 0.31415 Eigenvalues --- 0.35920 0.36260 0.36336 0.36855 0.37323 Eigenvalues --- 0.37697 0.38024 0.39791 0.39813 0.40097 Eigenvalues --- 0.40138 0.42120 0.42286 0.47672 0.48384 Eigenvalues --- 0.51517 1.01386 1.02664 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D3 1 0.56112 0.56107 -0.14149 0.14142 -0.13364 D33 R2 R13 D46 D20 1 0.13363 0.12685 -0.12631 -0.12574 0.12573 Angle between quadratic step and forces= 81.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030989 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59041 -0.00001 0.00000 -0.00007 -0.00007 2.59034 R2 2.63840 -0.00001 0.00000 0.00003 0.00003 2.63842 R3 2.02612 0.00001 0.00000 0.00002 0.00002 2.02614 R4 4.21561 0.00000 0.00000 0.00034 0.00034 4.21595 R5 2.02960 0.00000 0.00000 0.00001 0.00001 2.02961 R6 2.86804 0.00000 0.00000 0.00000 0.00000 2.86804 R7 2.59033 0.00002 0.00000 0.00001 0.00001 2.59034 R8 4.21580 -0.00001 0.00000 0.00015 0.00015 4.21595 R9 2.02961 0.00000 0.00000 0.00001 0.00001 2.02961 R10 2.86804 0.00000 0.00000 -0.00001 -0.00001 2.86804 R11 2.02613 0.00001 0.00000 0.00001 0.00001 2.02614 R12 2.01269 0.00001 0.00000 0.00002 0.00002 2.01271 R13 2.58928 0.00001 0.00000 -0.00002 -0.00002 2.58926 R14 2.79824 0.00000 0.00000 0.00001 0.00001 2.79825 R15 2.01270 0.00000 0.00000 0.00001 0.00001 2.01271 R16 2.79822 0.00001 0.00000 0.00004 0.00004 2.79825 R17 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R18 2.05030 0.00000 0.00000 0.00001 0.00001 2.05031 R19 2.94831 0.00000 0.00000 0.00000 0.00000 2.94830 R20 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R21 2.05031 0.00000 0.00000 0.00001 0.00001 2.05031 R22 2.63446 0.00001 0.00000 0.00004 0.00004 2.63450 R23 2.25209 -0.00004 0.00000 -0.00004 -0.00004 2.25205 R24 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R25 2.25206 -0.00002 0.00000 -0.00001 -0.00001 2.25205 A1 2.07485 0.00000 0.00000 0.00004 0.00004 2.07489 A2 2.09491 0.00000 0.00000 -0.00001 -0.00001 2.09490 A3 2.08571 0.00000 0.00000 -0.00001 -0.00001 2.08570 A4 1.70921 0.00001 0.00000 -0.00010 -0.00010 1.70911 A5 2.07991 0.00000 0.00000 0.00004 0.00004 2.07995 A6 2.09668 0.00000 0.00000 0.00011 0.00011 2.09679 A7 1.71719 0.00000 0.00000 -0.00001 -0.00001 1.71718 A8 1.63894 0.00000 0.00000 -0.00014 -0.00014 1.63880 A9 2.03524 0.00000 0.00000 -0.00005 -0.00005 2.03519 A10 1.70905 0.00000 0.00000 0.00006 0.00006 1.70911 A11 2.07993 0.00000 0.00000 0.00001 0.00001 2.07995 A12 2.09686 0.00000 0.00000 -0.00006 -0.00006 2.09679 A13 1.71713 0.00000 0.00000 0.00005 0.00005 1.71718 A14 1.63878 0.00000 0.00000 0.00001 0.00001 1.63880 A15 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A16 2.07490 0.00000 0.00000 -0.00001 -0.00001 2.07489 A17 2.08567 0.00001 0.00000 0.00003 0.00003 2.08570 A18 2.09492 0.00000 0.00000 -0.00002 -0.00002 2.09490 A19 1.55895 0.00000 0.00000 -0.00015 -0.00015 1.55880 A20 1.87828 0.00000 0.00000 -0.00006 -0.00006 1.87822 A21 1.64744 0.00000 0.00000 0.00019 0.00019 1.64762 A22 2.21546 0.00000 0.00000 0.00008 0.00008 2.21554 A23 2.10312 0.00000 0.00000 -0.00006 -0.00006 2.10306 A24 1.88798 0.00000 0.00000 0.00000 0.00000 1.88798 A25 1.87817 0.00000 0.00000 0.00004 0.00004 1.87822 A26 1.55866 0.00000 0.00000 0.00014 0.00014 1.55880 A27 1.64771 0.00001 0.00000 -0.00009 -0.00009 1.64762 A28 2.21556 0.00000 0.00000 -0.00002 -0.00002 2.21554 A29 1.88798 0.00000 0.00000 -0.00001 -0.00001 1.88798 A30 2.10308 0.00000 0.00000 -0.00002 -0.00002 2.10306 A31 1.93117 0.00000 0.00000 0.00005 0.00005 1.93122 A32 1.86474 0.00000 0.00000 -0.00005 -0.00005 1.86469 A33 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A34 1.86324 0.00000 0.00000 -0.00001 -0.00001 1.86323 A35 1.93865 0.00000 0.00000 0.00000 0.00000 1.93864 A36 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A37 1.96298 0.00000 0.00000 0.00002 0.00002 1.96300 A38 1.93125 0.00000 0.00000 -0.00003 -0.00003 1.93122 A39 1.86466 0.00000 0.00000 0.00003 0.00003 1.86469 A40 1.93863 0.00000 0.00000 0.00001 0.00001 1.93864 A41 1.89846 0.00000 0.00000 0.00001 0.00001 1.89847 A42 1.86328 0.00000 0.00000 -0.00004 -0.00004 1.86323 A43 1.85211 0.00001 0.00000 0.00001 0.00001 1.85212 A44 2.29250 0.00000 0.00000 0.00002 0.00002 2.29252 A45 2.13853 -0.00001 0.00000 -0.00003 -0.00003 2.13850 A46 1.85208 0.00001 0.00000 0.00004 0.00004 1.85212 A47 2.29256 -0.00001 0.00000 -0.00005 -0.00005 2.29252 A48 2.13849 0.00000 0.00000 0.00001 0.00001 2.13850 A49 1.93229 -0.00001 0.00000 -0.00005 -0.00005 1.93225 D1 -1.13101 0.00000 0.00000 -0.00004 -0.00004 -1.13105 D2 -2.95080 0.00000 0.00000 0.00001 0.00001 -2.95078 D3 0.60083 0.00000 0.00000 -0.00025 -0.00025 0.60058 D4 1.75868 0.00000 0.00000 0.00004 0.00004 1.75872 D5 -0.06111 0.00000 0.00000 0.00009 0.00009 -0.06102 D6 -2.79267 0.00000 0.00000 -0.00017 -0.00017 -2.79284 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 2.89117 0.00000 0.00000 -0.00005 -0.00005 2.89112 D9 -2.89100 0.00000 0.00000 -0.00011 -0.00011 -2.89112 D10 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D11 -3.05393 0.00000 0.00000 0.00037 0.00037 -3.05356 D12 0.98104 0.00000 0.00000 0.00036 0.00036 0.98140 D13 -0.95009 0.00000 0.00000 0.00031 0.00031 -0.94978 D14 -0.93865 0.00000 0.00000 0.00038 0.00038 -0.93827 D15 3.09632 0.00000 0.00000 0.00037 0.00037 3.09669 D16 1.16519 0.00000 0.00000 0.00032 0.00032 1.16551 D17 1.11452 0.00000 0.00000 0.00031 0.00031 1.11482 D18 -1.13370 0.00000 0.00000 0.00030 0.00030 -1.13340 D19 -3.06483 0.00000 0.00000 0.00024 0.00024 -3.06459 D20 -0.56569 0.00000 0.00000 0.00061 0.00061 -0.56509 D21 -2.74514 0.00000 0.00000 0.00060 0.00060 -2.74455 D22 1.51610 0.00000 0.00000 0.00065 0.00065 1.51675 D23 1.20596 0.00000 0.00000 0.00042 0.00042 1.20639 D24 -0.97349 0.00000 0.00000 0.00042 0.00042 -0.97307 D25 -2.99543 0.00000 0.00000 0.00046 0.00046 -2.99497 D26 2.97579 0.00000 0.00000 0.00034 0.00034 2.97613 D27 0.79634 0.00000 0.00000 0.00033 0.00033 0.79667 D28 -1.22560 0.00000 0.00000 0.00037 0.00037 -1.22522 D29 1.13106 0.00000 0.00000 -0.00001 -0.00001 1.13105 D30 -1.75872 0.00000 0.00000 0.00000 0.00000 -1.75872 D31 2.95070 0.00000 0.00000 0.00009 0.00009 2.95078 D32 0.06092 0.00000 0.00000 0.00010 0.00010 0.06102 D33 -0.60054 0.00000 0.00000 -0.00005 -0.00005 -0.60058 D34 2.79287 0.00000 0.00000 -0.00003 -0.00003 2.79284 D35 -0.98177 0.00000 0.00000 0.00037 0.00037 -0.98140 D36 3.05323 0.00000 0.00000 0.00033 0.00033 3.05356 D37 0.94944 0.00000 0.00000 0.00034 0.00034 0.94978 D38 -3.09702 0.00000 0.00000 0.00033 0.00033 -3.09669 D39 0.93798 0.00000 0.00000 0.00029 0.00029 0.93827 D40 -1.16580 0.00000 0.00000 0.00030 0.00030 -1.16551 D41 1.13308 0.00000 0.00000 0.00032 0.00032 1.13340 D42 -1.11510 0.00000 0.00000 0.00028 0.00028 -1.11482 D43 3.06430 0.00000 0.00000 0.00029 0.00029 3.06459 D44 2.74409 0.00000 0.00000 0.00046 0.00046 2.74455 D45 -1.51719 0.00000 0.00000 0.00044 0.00044 -1.51675 D46 0.56467 0.00000 0.00000 0.00042 0.00042 0.56509 D47 0.97268 0.00000 0.00000 0.00039 0.00039 0.97307 D48 2.99459 0.00000 0.00000 0.00038 0.00038 2.99497 D49 -1.20674 0.00000 0.00000 0.00035 0.00035 -1.20639 D50 -0.79700 0.00000 0.00000 0.00033 0.00033 -0.79667 D51 1.22491 0.00000 0.00000 0.00032 0.00032 1.22522 D52 -2.97642 0.00000 0.00000 0.00029 0.00029 -2.97613 D53 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D54 1.79586 0.00000 0.00000 -0.00019 -0.00019 1.79567 D55 -1.76059 0.00000 0.00000 -0.00032 -0.00032 -1.76091 D56 -1.79549 0.00000 0.00000 -0.00019 -0.00019 -1.79567 D57 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D58 2.72670 0.00000 0.00000 -0.00010 -0.00010 2.72660 D59 1.76113 0.00001 0.00000 -0.00022 -0.00022 1.76091 D60 -2.72660 0.00001 0.00000 0.00000 0.00000 -2.72660 D61 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D62 1.83514 0.00000 0.00000 0.00008 0.00008 1.83523 D63 -1.29593 0.00001 0.00000 0.00026 0.00026 -1.29567 D64 -2.84579 0.00000 0.00000 0.00001 0.00001 -2.84578 D65 0.30632 0.00001 0.00000 0.00019 0.00019 0.30651 D66 -0.08757 0.00000 0.00000 0.00008 0.00008 -0.08749 D67 3.06455 0.00001 0.00000 0.00026 0.00026 3.06480 D68 -1.83536 0.00000 0.00000 0.00013 0.00013 -1.83523 D69 1.29565 0.00000 0.00000 0.00001 0.00001 1.29567 D70 0.08735 0.00000 0.00000 0.00014 0.00014 0.08749 D71 -3.06483 0.00000 0.00000 0.00003 0.00003 -3.06480 D72 2.84576 0.00000 0.00000 0.00002 0.00002 2.84578 D73 -0.30641 -0.00001 0.00000 -0.00010 -0.00010 -0.30651 D74 0.00065 0.00000 0.00000 -0.00065 -0.00065 0.00000 D75 2.17605 0.00000 0.00000 -0.00066 -0.00066 2.17538 D76 -2.06132 0.00000 0.00000 -0.00071 -0.00071 -2.06202 D77 -2.17466 0.00000 0.00000 -0.00072 -0.00072 -2.17538 D78 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D79 2.04655 0.00000 0.00000 -0.00077 -0.00077 2.04578 D80 2.06273 0.00000 0.00000 -0.00070 -0.00070 2.06203 D81 -2.04506 0.00000 0.00000 -0.00072 -0.00072 -2.04578 D82 0.00076 0.00000 0.00000 -0.00076 -0.00076 0.00000 D83 -0.14647 -0.00001 0.00000 -0.00009 -0.00009 -0.14655 D84 3.00455 0.00000 0.00000 0.00001 0.00001 3.00456 D85 0.14655 0.00001 0.00000 0.00001 0.00001 0.14655 D86 -3.00441 0.00000 0.00000 -0.00015 -0.00015 -3.00456 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-1.559524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3962 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0722 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2308 -DE/DX = 0.0 ! ! R5 R(2,12) 1.074 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5177 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3707 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2309 -DE/DX = 0.0 ! ! R9 R(3,11) 1.074 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5177 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0722 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0651 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3702 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4808 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0651 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4808 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0817 -DE/DX = 0.0 ! ! R18 R(13,15) 1.085 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5602 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0817 -DE/DX = 0.0 ! ! R21 R(16,18) 1.085 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3941 -DE/DX = 0.0 ! ! R23 R(19,23) 1.1918 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3941 -DE/DX = 0.0 ! ! R25 R(20,22) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8804 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0296 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.5023 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.9305 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.1702 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.1312 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.3877 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.9044 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.6105 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.9215 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.1715 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.141 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.3846 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.8954 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.6078 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.883 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.5002 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0303 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.3215 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.6174 -DE/DX = 0.0 ! ! A21 A(2,7,20) 94.3911 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.9365 -DE/DX = 0.0 ! ! A23 A(8,7,20) 120.4998 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.1732 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.6115 -DE/DX = 0.0 ! ! A26 A(3,9,10) 89.3047 -DE/DX = 0.0 ! ! A27 A(3,9,19) 94.4068 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.9423 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.1735 -DE/DX = 0.0 ! ! A30 A(10,9,19) 120.4978 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.6481 -DE/DX = 0.0 ! ! A32 A(3,13,15) 106.8418 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.4711 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.756 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.0763 -DE/DX = 0.0 ! ! A36 A(15,13,16) 108.7743 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.4705 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.6523 -DE/DX = 0.0 ! ! A39 A(2,16,18) 106.8373 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.0755 -DE/DX = 0.0 ! ! A41 A(13,16,18) 108.774 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.7579 -DE/DX = 0.0 ! ! A43 A(9,19,21) 106.1182 -DE/DX = 0.0 ! ! A44 A(9,19,23) 131.3504 -DE/DX = 0.0 ! ! A45 A(21,19,23) 122.5287 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.1165 -DE/DX = 0.0 ! ! A47 A(7,20,22) 131.3542 -DE/DX = 0.0 ! ! A48 A(21,20,22) 122.5266 -DE/DX = 0.0 ! ! A49 A(19,21,20) 110.7122 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -64.8018 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0682 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.425 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.765 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -3.5013 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -160.0081 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0019 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.6517 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.6424 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0075 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.9772 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.2095 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) -54.4362 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.7808 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.4058 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) 66.7602 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 63.8571 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9563 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) -175.6019 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.4119 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.2852 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.8661 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.0965 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.7768 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.6255 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 170.5005 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.6272 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -70.2215 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 64.8048 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.7672 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.0624 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 3.4903 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4082 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 160.0198 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.2515 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.9371 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) 54.399 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.4461 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.7425 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) -66.7956 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.921 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -63.8904 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) 175.5715 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.2247 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.9285 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.3531 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.7304 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.5772 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.1412 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.6649 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 70.182 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -170.5365 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0232 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 102.8953 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) -100.8745 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -102.8738 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0017 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) 156.2285 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) 100.9054 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) -156.2225 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0078 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) 105.146 -DE/DX = 0.0 ! ! D63 D(2,7,20,22) -74.2512 -DE/DX = 0.0 ! ! D64 D(8,7,20,21) -163.0518 -DE/DX = 0.0 ! ! D65 D(8,7,20,22) 17.551 -DE/DX = 0.0 ! ! D66 D(9,7,20,21) -5.0172 -DE/DX = 0.0 ! ! D67 D(9,7,20,22) 175.5856 -DE/DX = 0.0 ! ! D68 D(3,9,19,21) -105.1582 -DE/DX = 0.0 ! ! D69 D(3,9,19,23) 74.2354 -DE/DX = 0.0 ! ! D70 D(7,9,19,21) 5.0046 -DE/DX = 0.0 ! ! D71 D(7,9,19,23) -175.6018 -DE/DX = 0.0 ! ! D72 D(10,9,19,21) 163.0501 -DE/DX = 0.0 ! ! D73 D(10,9,19,23) -17.5563 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0374 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 124.6782 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -118.1049 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -124.5991 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0418 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 117.2587 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 118.1858 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -117.1734 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0435 -DE/DX = 0.0 ! ! D83 D(9,19,21,20) -8.392 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 172.1479 -DE/DX = 0.0 ! ! D85 D(7,20,21,19) 8.3965 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) -172.1402 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RHF|3-21G|C10H10O3|HS3911|13-Mar-2 014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |Title Card Required||0,1|C,-5.7680994335,2.0031118165,-0.239782382|C, -4.4624632095,1.7737888032,0.1091910088|C,-5.4430835994,4.3054536274,0 .2804755815|C,-6.2713643177,3.3024600682,-0.1518429814|H,-6.3159995954 ,1.2604866416,-0.7855614962|H,-7.1999778078,3.542534992,-0.6310226842| C,-3.4973440755,2.9817706025,-1.4988554276|H,-2.5448733581,2.640713194 3,-1.1659105567|C,-3.9915371027,4.2568401037,-1.4129187592|H,-3.500847 1264,5.1070434035,-0.9996875458|H,-5.7624388271,5.326324682,0.18374423 51|H,-4.0183029961,0.82335988,-0.1208634877|C,-4.3854448742,4.02071738 99,1.3310702898|H,-3.5888537112,4.7505351608,1.2779516214|H,-4.8610401 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WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:35:01 2014.