Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5532. 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 09-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\end o-new-ts2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.58951 -0.71655 1.44112 C 1.01669 -1.36611 0.31461 C 1.01619 1.3659 0.31697 C 0.58878 0.71424 1.44207 H 0.08036 -1.24387 2.24267 H 0.07842 1.23993 2.24395 C -0.63575 -0.68972 -0.97066 H -0.24814 -1.43571 -1.63477 C -0.6353 0.68837 -0.97157 H -0.24598 1.43326 -1.63587 H 0.85881 2.43825 0.2017 H 0.86049 -2.43852 0.19796 C 2.08078 0.77185 -0.57211 H 2.00012 1.15803 -1.60523 H 3.06318 1.13574 -0.19953 C 2.0803 -0.77 -0.57435 H 1.99789 -1.15319 -1.60842 H 3.06308 -1.13555 -0.20445 O -1.74518 -1.16453 -0.23865 O -1.74457 1.16517 -0.24079 C -2.413 0.00097 0.31821 H -3.45197 0.00108 -0.03445 H -2.26748 0.00182 1.40626 Add virtual bond connecting atoms C7 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms H8 and C2 Dist= 4.39D+00. Add virtual bond connecting atoms H8 and H17 Dist= 4.28D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and C3 Dist= 4.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3687 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4308 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.3248 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.09 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5089 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3686 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2016 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.3262 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.09 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5089 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0862 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0714 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3781 calculate D2E/DX2 analytically ! ! R16 R(7,19) 1.4114 calculate D2E/DX2 analytically ! ! R17 R(8,17) 2.2639 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0713 calculate D2E/DX2 analytically ! ! R19 R(9,20) 1.4113 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.1059 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.1119 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.5419 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1059 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1119 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4541 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4542 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.377 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5516 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.9963 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.7679 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.312 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 120.6821 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 121.1573 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 97.6043 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 93.6578 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 78.6289 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 84.337 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.2547 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 95.759 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 122.3071 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.6829 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 121.149 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 97.6179 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 93.6255 calculate D2E/DX2 analytically ! ! A19 A(10,3,11) 78.719 calculate D2E/DX2 analytically ! ! A20 A(10,3,13) 84.2356 calculate D2E/DX2 analytically ! ! A21 A(11,3,13) 115.2715 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.3872 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 118.993 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 121.5453 calculate D2E/DX2 analytically ! ! A25 A(2,7,9) 107.9144 calculate D2E/DX2 analytically ! ! A26 A(2,7,19) 100.6015 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 134.0901 calculate D2E/DX2 analytically ! ! A28 A(8,7,19) 111.8162 calculate D2E/DX2 analytically ! ! A29 A(9,7,19) 109.6942 calculate D2E/DX2 analytically ! ! A30 A(2,8,17) 56.4089 calculate D2E/DX2 analytically ! ! A31 A(7,8,17) 105.3569 calculate D2E/DX2 analytically ! ! A32 A(3,9,7) 107.9151 calculate D2E/DX2 analytically ! ! A33 A(3,9,20) 100.5195 calculate D2E/DX2 analytically ! ! A34 A(7,9,10) 134.0932 calculate D2E/DX2 analytically ! ! A35 A(7,9,20) 109.7091 calculate D2E/DX2 analytically ! ! A36 A(10,9,20) 111.8266 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 111.1938 calculate D2E/DX2 analytically ! ! A38 A(3,13,15) 107.2824 calculate D2E/DX2 analytically ! ! A39 A(3,13,16) 113.2249 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 105.2596 calculate D2E/DX2 analytically ! ! A41 A(14,13,16) 110.3541 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 109.149 calculate D2E/DX2 analytically ! ! A43 A(2,16,13) 113.2294 calculate D2E/DX2 analytically ! ! A44 A(2,16,17) 111.1905 calculate D2E/DX2 analytically ! ! A45 A(2,16,18) 107.2868 calculate D2E/DX2 analytically ! ! A46 A(13,16,17) 110.3581 calculate D2E/DX2 analytically ! ! A47 A(13,16,18) 109.1481 calculate D2E/DX2 analytically ! ! A48 A(17,16,18) 105.2502 calculate D2E/DX2 analytically ! ! A49 A(8,17,16) 97.3579 calculate D2E/DX2 analytically ! ! A50 A(7,19,21) 106.8563 calculate D2E/DX2 analytically ! ! A51 A(9,20,21) 106.8495 calculate D2E/DX2 analytically ! ! A52 A(19,21,20) 106.4611 calculate D2E/DX2 analytically ! ! A53 A(19,21,22) 108.1726 calculate D2E/DX2 analytically ! ! A54 A(19,21,23) 108.6215 calculate D2E/DX2 analytically ! ! A55 A(20,21,22) 108.1576 calculate D2E/DX2 analytically ! ! A56 A(20,21,23) 108.6308 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 116.3664 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0601 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -72.4817 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -168.4515 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 31.7565 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 101.9613 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 95.5397 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) -0.4301 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -160.2221 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0489 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 168.2869 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -168.3826 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0468 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 57.774 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,19) -57.1129 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.8407 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.9538 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -64.0655 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,19) -178.9524 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,17) 139.6548 calculate D2E/DX2 analytically ! ! D20 D(12,2,8,17) -101.0927 calculate D2E/DX2 analytically ! ! D21 D(16,2,8,17) 16.1179 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,13) -30.1875 calculate D2E/DX2 analytically ! ! D23 D(1,2,16,17) -155.1071 calculate D2E/DX2 analytically ! ! D24 D(1,2,16,18) 90.3039 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,13) 68.8065 calculate D2E/DX2 analytically ! ! D26 D(7,2,16,17) -56.1131 calculate D2E/DX2 analytically ! ! D27 D(7,2,16,18) -170.7022 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,13) 94.4055 calculate D2E/DX2 analytically ! ! D29 D(8,2,16,17) -30.5141 calculate D2E/DX2 analytically ! ! D30 D(8,2,16,18) -145.1031 calculate D2E/DX2 analytically ! ! D31 D(12,2,16,13) 168.9882 calculate D2E/DX2 analytically ! ! D32 D(12,2,16,17) 44.0686 calculate D2E/DX2 analytically ! ! D33 D(12,2,16,18) -70.5204 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,1) 66.0401 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,6) -101.984 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,1) 72.3527 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,6) -95.6713 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,1) 168.442 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,6) 0.418 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -31.7311 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) 160.2448 calculate D2E/DX2 analytically ! ! D42 D(4,3,9,7) -57.5737 calculate D2E/DX2 analytically ! ! D43 D(4,3,9,20) 57.2937 calculate D2E/DX2 analytically ! ! D44 D(11,3,9,7) -179.6421 calculate D2E/DX2 analytically ! ! D45 D(11,3,9,20) -64.7747 calculate D2E/DX2 analytically ! ! D46 D(13,3,9,7) 64.251 calculate D2E/DX2 analytically ! ! D47 D(13,3,9,20) 179.1184 calculate D2E/DX2 analytically ! ! D48 D(4,3,13,14) 155.2172 calculate D2E/DX2 analytically ! ! D49 D(4,3,13,15) -90.1833 calculate D2E/DX2 analytically ! ! D50 D(4,3,13,16) 30.3036 calculate D2E/DX2 analytically ! ! D51 D(9,3,13,14) 56.2552 calculate D2E/DX2 analytically ! ! D52 D(9,3,13,15) 170.8547 calculate D2E/DX2 analytically ! ! D53 D(9,3,13,16) -68.6584 calculate D2E/DX2 analytically ! ! D54 D(10,3,13,14) 30.6999 calculate D2E/DX2 analytically ! ! D55 D(10,3,13,15) 145.2995 calculate D2E/DX2 analytically ! ! D56 D(10,3,13,16) -94.2137 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,14) -43.9283 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,15) 70.6712 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,16) -168.8419 calculate D2E/DX2 analytically ! ! D60 D(9,7,8,17) 63.4687 calculate D2E/DX2 analytically ! ! D61 D(19,7,8,17) -143.256 calculate D2E/DX2 analytically ! ! D62 D(2,7,9,3) -0.1129 calculate D2E/DX2 analytically ! ! D63 D(2,7,9,10) 97.4863 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,20) -108.753 calculate D2E/DX2 analytically ! ! D65 D(8,7,9,3) -97.7083 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,10) -0.1091 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,20) 153.6516 calculate D2E/DX2 analytically ! ! D68 D(19,7,9,3) 108.615 calculate D2E/DX2 analytically ! ! D69 D(19,7,9,10) -153.7859 calculate D2E/DX2 analytically ! ! D70 D(19,7,9,20) -0.0251 calculate D2E/DX2 analytically ! ! D71 D(2,7,19,21) 109.5189 calculate D2E/DX2 analytically ! ! D72 D(8,7,19,21) -163.9565 calculate D2E/DX2 analytically ! ! D73 D(9,7,19,21) -4.0203 calculate D2E/DX2 analytically ! ! D74 D(2,8,17,16) -22.3389 calculate D2E/DX2 analytically ! ! D75 D(7,8,17,16) 30.0432 calculate D2E/DX2 analytically ! ! D76 D(3,9,20,21) -109.447 calculate D2E/DX2 analytically ! ! D77 D(7,9,20,21) 4.0596 calculate D2E/DX2 analytically ! ! D78 D(10,9,20,21) 164.0575 calculate D2E/DX2 analytically ! ! D79 D(3,13,16,2) -0.0865 calculate D2E/DX2 analytically ! ! D80 D(3,13,16,17) 125.2816 calculate D2E/DX2 analytically ! ! D81 D(3,13,16,18) -119.5151 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,2) -125.4527 calculate D2E/DX2 analytically ! ! D83 D(14,13,16,17) -0.0845 calculate D2E/DX2 analytically ! ! D84 D(14,13,16,18) 115.1188 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,2) 119.3343 calculate D2E/DX2 analytically ! ! D86 D(15,13,16,17) -115.2975 calculate D2E/DX2 analytically ! ! D87 D(15,13,16,18) -0.0942 calculate D2E/DX2 analytically ! ! D88 D(2,16,17,8) 31.5458 calculate D2E/DX2 analytically ! ! D89 D(13,16,17,8) -94.9707 calculate D2E/DX2 analytically ! ! D90 D(18,16,17,8) 147.3967 calculate D2E/DX2 analytically ! ! D91 D(7,19,21,20) 6.3547 calculate D2E/DX2 analytically ! ! D92 D(7,19,21,22) 122.3948 calculate D2E/DX2 analytically ! ! D93 D(7,19,21,23) -110.4589 calculate D2E/DX2 analytically ! ! D94 D(9,20,21,19) -6.3689 calculate D2E/DX2 analytically ! ! D95 D(9,20,21,22) -122.419 calculate D2E/DX2 analytically ! ! D96 D(9,20,21,23) 110.4385 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589507 -0.716554 1.441124 2 6 0 1.016691 -1.366110 0.314613 3 6 0 1.016192 1.365895 0.316971 4 6 0 0.588778 0.714239 1.442073 5 1 0 0.080363 -1.243871 2.242673 6 1 0 0.078416 1.239929 2.243947 7 6 0 -0.635747 -0.689715 -0.970663 8 1 0 -0.248135 -1.435711 -1.634771 9 6 0 -0.635304 0.688366 -0.971570 10 1 0 -0.245977 1.433261 -1.635869 11 1 0 0.858807 2.438249 0.201703 12 1 0 0.860491 -2.438524 0.197956 13 6 0 2.080776 0.771849 -0.572111 14 1 0 2.000115 1.158025 -1.605229 15 1 0 3.063175 1.135743 -0.199532 16 6 0 2.080304 -0.770000 -0.574352 17 1 0 1.997887 -1.153185 -1.608422 18 1 0 3.063084 -1.135553 -0.204451 19 8 0 -1.745179 -1.164528 -0.238654 20 8 0 -1.744567 1.165166 -0.240794 21 6 0 -2.412997 0.000970 0.318210 22 1 0 -3.451965 0.001080 -0.034449 23 1 0 -2.267482 0.001817 1.406257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368735 0.000000 3 C 2.404657 2.732006 0.000000 4 C 1.430794 2.404605 1.368646 0.000000 5 H 1.086173 2.146874 3.375646 2.175693 0.000000 6 H 2.175676 3.375519 2.146748 1.086196 2.483801 7 C 2.705307 2.199999 2.934695 3.048253 3.338477 8 H 3.268021 2.324807 3.640991 3.845735 3.896060 9 C 3.048779 2.933296 2.201550 2.706422 3.817994 10 H 3.845468 3.638020 2.326197 3.269180 4.724047 11 H 3.400216 3.809307 1.089954 2.140945 4.281301 12 H 2.141046 1.089990 3.809463 3.400231 2.493324 13 C 2.914162 2.547435 1.508873 2.507252 3.998473 14 H 3.845013 3.320267 2.169370 3.387457 4.925536 15 H 3.498827 3.272875 2.123649 2.999195 4.530353 16 C 2.507484 1.508933 2.547320 2.914376 3.487112 17 H 3.387316 2.169365 3.319131 3.844266 4.303029 18 H 3.000343 2.123749 3.273972 3.500709 3.859634 19 O 2.910858 2.823945 3.786414 3.435399 3.081539 20 O 3.437677 3.786870 2.823683 2.912023 3.911705 21 C 3.284936 3.692111 3.690848 3.283668 3.386743 22 H 4.361859 4.686143 4.685151 4.360770 4.383210 23 H 2.946126 3.721385 3.718840 2.943985 2.786343 6 7 8 9 10 6 H 0.000000 7 C 3.816710 0.000000 8 H 4.723361 1.071351 0.000000 9 C 3.339636 1.378081 2.258636 0.000000 10 H 3.898151 2.258638 2.868973 1.071325 0.000000 11 H 2.493139 3.659548 4.427812 2.582833 2.367957 12 H 4.281207 2.581227 2.365074 3.658228 4.424693 13 C 3.486937 3.110387 3.380295 2.746566 2.642504 14 H 4.302998 3.280943 3.432633 2.750916 2.263100 15 H 3.858786 4.196304 4.431372 3.804594 3.619678 16 C 3.998772 2.745986 2.643726 3.107916 3.375316 17 H 4.924643 2.749103 2.263875 3.275757 3.424234 18 H 4.532749 3.803578 3.619403 4.194428 4.426923 19 O 3.907713 1.411426 2.064903 2.280834 3.308825 20 O 3.082660 2.280959 3.308631 1.411324 2.064917 21 C 3.383877 2.301490 3.250356 2.301356 3.250517 22 H 4.380574 3.047093 3.858747 3.046988 3.859281 23 H 2.781705 2.964882 3.923277 2.964695 3.923015 11 12 13 14 15 11 H 0.000000 12 H 4.876775 0.000000 13 C 2.206555 3.519743 0.000000 14 H 2.491297 4.181553 1.105880 0.000000 15 H 2.591669 4.217250 1.111909 1.762548 0.000000 16 C 3.519542 2.206440 1.541851 2.187788 2.176782 17 H 4.180006 2.491740 2.187822 2.311213 2.891194 18 H 4.218514 2.590575 2.176760 2.890083 2.271301 19 O 4.467064 2.933123 4.301009 4.614001 5.330389 20 O 2.931570 4.468267 3.859756 3.985521 4.808009 21 C 4.081495 4.084277 4.645527 4.951157 5.616425 22 H 4.957652 4.960137 5.611986 5.790600 6.615267 23 H 4.142564 4.147224 4.838826 5.349603 5.681571 16 17 18 19 20 16 C 0.000000 17 H 1.105859 0.000000 18 H 1.111896 1.762410 0.000000 19 O 3.860397 3.985842 4.808472 0.000000 20 O 4.299508 4.609894 5.329928 2.329695 0.000000 21 C 4.645516 4.949736 5.617145 1.454120 1.454179 22 H 5.611779 5.788835 6.615640 2.076887 2.076748 23 H 4.839603 5.349364 5.683566 2.083001 2.083170 21 22 23 21 C 0.000000 22 H 1.097189 0.000000 23 H 1.097735 1.865110 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.589507 0.716554 1.441124 2 6 0 -1.016691 1.366110 0.314613 3 6 0 -1.016192 -1.365895 0.316971 4 6 0 -0.588778 -0.714239 1.442073 5 1 0 -0.080363 1.243871 2.242673 6 1 0 -0.078416 -1.239929 2.243947 7 6 0 0.635747 0.689715 -0.970663 8 1 0 0.248135 1.435711 -1.634771 9 6 0 0.635304 -0.688366 -0.971570 10 1 0 0.245977 -1.433261 -1.635869 11 1 0 -0.858807 -2.438249 0.201703 12 1 0 -0.860491 2.438524 0.197956 13 6 0 -2.080776 -0.771849 -0.572111 14 1 0 -2.000115 -1.158025 -1.605229 15 1 0 -3.063175 -1.135743 -0.199532 16 6 0 -2.080304 0.770000 -0.574352 17 1 0 -1.997887 1.153185 -1.608422 18 1 0 -3.063084 1.135553 -0.204451 19 8 0 1.745179 1.164528 -0.238654 20 8 0 1.744567 -1.165166 -0.240794 21 6 0 2.412997 -0.000970 0.318210 22 1 0 3.451965 -0.001080 -0.034449 23 1 0 2.267482 -0.001817 1.406257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9507846 1.0792306 0.9898939 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.2436642145 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.61D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.478668492 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-02 3.78D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.68D-07 8.80D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.79D-10 2.74D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.90D-13 7.00D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 388 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16409 -19.16408 -10.28696 -10.23860 -10.23798 Alpha occ. eigenvalues -- -10.18813 -10.18794 -10.18520 -10.18514 -10.16846 Alpha occ. eigenvalues -- -10.16803 -1.08232 -0.99293 -0.83698 -0.75851 Alpha occ. eigenvalues -- -0.73793 -0.73644 -0.63956 -0.61011 -0.60640 Alpha occ. eigenvalues -- -0.58794 -0.52962 -0.50088 -0.49267 -0.47274 Alpha occ. eigenvalues -- -0.45603 -0.44350 -0.42543 -0.41312 -0.40241 Alpha occ. eigenvalues -- -0.39117 -0.38271 -0.35879 -0.35839 -0.34204 Alpha occ. eigenvalues -- -0.33208 -0.32592 -0.31872 -0.27362 -0.19748 Alpha occ. eigenvalues -- -0.18404 Alpha virt. eigenvalues -- 0.00065 0.02534 0.07644 0.10043 0.10503 Alpha virt. eigenvalues -- 0.11077 0.12761 0.13724 0.13784 0.14505 Alpha virt. eigenvalues -- 0.16463 0.17125 0.17748 0.18616 0.19303 Alpha virt. eigenvalues -- 0.20118 0.20881 0.24169 0.24448 0.24685 Alpha virt. eigenvalues -- 0.30286 0.32604 0.33153 0.37277 0.43834 Alpha virt. eigenvalues -- 0.46400 0.49135 0.49706 0.50536 0.52467 Alpha virt. eigenvalues -- 0.53746 0.53749 0.56367 0.56909 0.57975 Alpha virt. eigenvalues -- 0.58249 0.60842 0.65163 0.65666 0.66174 Alpha virt. eigenvalues -- 0.69057 0.69987 0.72296 0.74841 0.77138 Alpha virt. eigenvalues -- 0.77556 0.80435 0.81892 0.83393 0.83447 Alpha virt. eigenvalues -- 0.84650 0.85040 0.86433 0.86545 0.87869 Alpha virt. eigenvalues -- 0.88588 0.89620 0.89660 0.91096 0.93992 Alpha virt. eigenvalues -- 0.94249 0.95346 0.96612 0.97259 1.03132 Alpha virt. eigenvalues -- 1.07346 1.07883 1.12240 1.14015 1.14859 Alpha virt. eigenvalues -- 1.20635 1.21580 1.22200 1.25021 1.32036 Alpha virt. eigenvalues -- 1.35384 1.37688 1.41697 1.42589 1.45671 Alpha virt. eigenvalues -- 1.46381 1.47072 1.54149 1.57829 1.62042 Alpha virt. eigenvalues -- 1.65478 1.65519 1.71361 1.71876 1.76075 Alpha virt. eigenvalues -- 1.76120 1.78251 1.85502 1.87641 1.89182 Alpha virt. eigenvalues -- 1.90356 1.93622 1.95479 1.98696 1.98741 Alpha virt. eigenvalues -- 2.01000 2.02241 2.04659 2.07882 2.08304 Alpha virt. eigenvalues -- 2.12042 2.15999 2.16706 2.20892 2.23789 Alpha virt. eigenvalues -- 2.24248 2.27758 2.28900 2.31109 2.33042 Alpha virt. eigenvalues -- 2.36501 2.40857 2.42308 2.44011 2.46249 Alpha virt. eigenvalues -- 2.47119 2.49964 2.54895 2.60128 2.64961 Alpha virt. eigenvalues -- 2.66022 2.68618 2.69615 2.70733 2.73346 Alpha virt. eigenvalues -- 2.76344 2.84841 2.86754 2.88157 2.94880 Alpha virt. eigenvalues -- 3.13396 3.15411 4.02014 4.11676 4.15300 Alpha virt. eigenvalues -- 4.24012 4.28558 4.38765 4.42451 4.46009 Alpha virt. eigenvalues -- 4.51474 4.63521 4.87516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.875163 0.565813 -0.038771 0.520063 0.368369 -0.050506 2 C 0.565813 5.022514 -0.025063 -0.038724 -0.050351 0.006024 3 C -0.038771 -0.025063 5.022049 0.565983 0.006027 -0.050369 4 C 0.520063 -0.038724 0.565983 4.875007 -0.050478 0.368363 5 H 0.368369 -0.050351 0.006027 -0.050478 0.613319 -0.007021 6 H -0.050506 0.006024 -0.050369 0.368363 -0.007021 0.613374 7 C -0.021983 0.118386 -0.010826 -0.035478 0.000245 0.000562 8 H -0.000747 -0.030905 0.001995 0.001392 -0.000178 0.000012 9 C -0.035572 -0.010864 0.118196 -0.021770 0.000559 0.000256 10 H 0.001393 0.001998 -0.030783 -0.000751 0.000012 -0.000178 11 H 0.006686 0.000239 0.362124 -0.036797 -0.000146 -0.007616 12 H -0.036785 0.362095 0.000241 0.006685 -0.007613 -0.000146 13 C -0.029815 -0.036762 0.368410 -0.024464 -0.000111 0.005453 14 H 0.000844 0.002028 -0.039289 0.003687 0.000015 -0.000175 15 H 0.002195 0.002053 -0.033087 -0.006392 0.000006 -0.000063 16 C -0.024413 0.368308 -0.036754 -0.029861 0.005453 -0.000111 17 H 0.003685 -0.039363 0.002016 0.000846 -0.000175 0.000015 18 H -0.006371 -0.033018 0.002064 0.002182 -0.000064 0.000006 19 O 0.002733 -0.029459 -0.000141 0.003051 0.000336 -0.000055 20 O 0.003052 -0.000136 -0.029451 0.002691 -0.000053 0.000328 21 C 0.000439 0.000284 0.000281 0.000432 -0.000269 -0.000277 22 H 0.000440 -0.000106 -0.000105 0.000440 -0.000002 -0.000002 23 H -0.001018 0.001206 0.001206 -0.000985 0.001173 0.001194 7 8 9 10 11 12 1 C -0.021983 -0.000747 -0.035572 0.001393 0.006686 -0.036785 2 C 0.118386 -0.030905 -0.010864 0.001998 0.000239 0.362095 3 C -0.010826 0.001995 0.118196 -0.030783 0.362124 0.000241 4 C -0.035478 0.001392 -0.021770 -0.000751 -0.036797 0.006685 5 H 0.000245 -0.000178 0.000559 0.000012 -0.000146 -0.007613 6 H 0.000562 0.000012 0.000256 -0.000178 -0.007616 -0.000146 7 C 4.927046 0.372100 0.509862 -0.041647 0.001467 -0.011819 8 H 0.372100 0.553498 -0.041629 -0.001050 -0.000051 -0.000770 9 C 0.509862 -0.041629 4.927054 0.372071 -0.011770 0.001477 10 H -0.041647 -0.001050 0.372071 0.553464 -0.000758 -0.000051 11 H 0.001467 -0.000051 -0.011770 -0.000758 0.607547 0.000000 12 H -0.011819 -0.000770 0.001477 -0.000051 0.000000 0.607630 13 C -0.011776 -0.000062 -0.021998 -0.003085 -0.053908 0.005404 14 H 0.000206 -0.000574 -0.005984 0.009018 -0.001480 -0.000179 15 H 0.000524 0.000024 0.002574 -0.000310 -0.000555 -0.000120 16 C -0.022074 -0.003131 -0.011831 -0.000068 0.005406 -0.053915 17 H -0.005961 0.009030 0.000207 -0.000583 -0.000179 -0.001457 18 H 0.002575 -0.000310 0.000526 0.000024 -0.000120 -0.000572 19 O 0.223397 -0.034775 -0.036456 0.002178 -0.000017 0.001469 20 O -0.036470 0.002173 0.223367 -0.034783 0.001479 -0.000017 21 C -0.053001 0.005711 -0.052957 0.005714 -0.000099 -0.000099 22 H 0.004218 0.000025 0.004221 0.000024 0.000001 0.000001 23 H 0.004267 -0.000319 0.004256 -0.000319 -0.000007 -0.000007 13 14 15 16 17 18 1 C -0.029815 0.000844 0.002195 -0.024413 0.003685 -0.006371 2 C -0.036762 0.002028 0.002053 0.368308 -0.039363 -0.033018 3 C 0.368410 -0.039289 -0.033087 -0.036754 0.002016 0.002064 4 C -0.024464 0.003687 -0.006392 -0.029861 0.000846 0.002182 5 H -0.000111 0.000015 0.000006 0.005453 -0.000175 -0.000064 6 H 0.005453 -0.000175 -0.000063 -0.000111 0.000015 0.000006 7 C -0.011776 0.000206 0.000524 -0.022074 -0.005961 0.002575 8 H -0.000062 -0.000574 0.000024 -0.003131 0.009030 -0.000310 9 C -0.021998 -0.005984 0.002574 -0.011831 0.000207 0.000526 10 H -0.003085 0.009018 -0.000310 -0.000068 -0.000583 0.000024 11 H -0.053908 -0.001480 -0.000555 0.005406 -0.000179 -0.000120 12 H 0.005404 -0.000179 -0.000120 -0.053915 -0.001457 -0.000572 13 C 5.088259 0.358500 0.364081 0.331060 -0.030532 -0.035017 14 H 0.358500 0.627032 -0.042629 -0.030543 -0.012325 0.004831 15 H 0.364081 -0.042629 0.606118 -0.035059 0.004844 -0.011155 16 C 0.331060 -0.030543 -0.035059 5.088563 0.358435 0.364070 17 H -0.030532 -0.012325 0.004844 0.358435 0.627163 -0.042647 18 H -0.035017 0.004831 -0.011155 0.364070 -0.042647 0.606043 19 O 0.000246 -0.000005 -0.000001 0.000723 0.000202 -0.000040 20 O 0.000722 0.000202 -0.000040 0.000245 -0.000006 -0.000001 21 C -0.000024 -0.000012 0.000001 -0.000024 -0.000012 0.000001 22 H 0.000004 0.000000 0.000000 0.000004 0.000000 0.000000 23 H -0.000031 -0.000003 0.000001 -0.000030 -0.000003 0.000001 19 20 21 22 23 1 C 0.002733 0.003052 0.000439 0.000440 -0.001018 2 C -0.029459 -0.000136 0.000284 -0.000106 0.001206 3 C -0.000141 -0.029451 0.000281 -0.000105 0.001206 4 C 0.003051 0.002691 0.000432 0.000440 -0.000985 5 H 0.000336 -0.000053 -0.000269 -0.000002 0.001173 6 H -0.000055 0.000328 -0.000277 -0.000002 0.001194 7 C 0.223397 -0.036470 -0.053001 0.004218 0.004267 8 H -0.034775 0.002173 0.005711 0.000025 -0.000319 9 C -0.036456 0.223367 -0.052957 0.004221 0.004256 10 H 0.002178 -0.034783 0.005714 0.000024 -0.000319 11 H -0.000017 0.001479 -0.000099 0.000001 -0.000007 12 H 0.001469 -0.000017 -0.000099 0.000001 -0.000007 13 C 0.000246 0.000722 -0.000024 0.000004 -0.000031 14 H -0.000005 0.000202 -0.000012 0.000000 -0.000003 15 H -0.000001 -0.000040 0.000001 0.000000 0.000001 16 C 0.000723 0.000245 -0.000024 0.000004 -0.000030 17 H 0.000202 -0.000006 -0.000012 0.000000 -0.000003 18 H -0.000040 -0.000001 0.000001 0.000000 0.000001 19 O 8.235969 -0.040565 0.250922 -0.038527 -0.044402 20 O -0.040565 8.235990 0.250901 -0.038541 -0.044384 21 C 0.250922 0.250901 4.666154 0.356029 0.361482 22 H -0.038527 -0.038541 0.356029 0.622557 -0.060416 23 H -0.044402 -0.044384 0.361482 -0.060416 0.626610 Mulliken charges: 1 1 C -0.104892 2 C -0.156199 3 C -0.155954 4 C -0.105120 5 H 0.120947 6 H 0.120933 7 C 0.086181 8 H 0.168537 9 C 0.086204 10 H 0.168469 11 H 0.128552 12 H 0.128547 13 C -0.274555 14 H 0.126834 15 H 0.146988 16 C -0.274456 17 H 0.126796 18 H 0.146992 19 O -0.496784 20 O -0.496703 21 C 0.208422 22 H 0.149734 23 H 0.150528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016055 2 C -0.027651 3 C -0.027403 4 C 0.015813 7 C 0.254719 9 C 0.254673 13 C -0.000734 16 C -0.000668 19 O -0.496784 20 O -0.496703 21 C 0.508684 APT charges: 1 1 C -0.497954 2 C -0.479764 3 C -0.479391 4 C -0.497968 5 H 0.481089 6 H 0.480748 7 C -0.344362 8 H 0.476318 9 C -0.343964 10 H 0.475946 11 H 0.465939 12 H 0.466019 13 C -0.944677 14 H 0.403924 15 H 0.564677 16 C -0.944360 17 H 0.403506 18 H 0.564956 19 O -0.332053 20 O -0.332008 21 C -0.525395 22 H 0.630675 23 H 0.308098 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016864 2 C -0.013745 3 C -0.013453 4 C -0.017220 7 C 0.131956 9 C 0.131983 13 C 0.023924 16 C 0.024102 19 O -0.332053 20 O -0.332008 21 C 0.413378 Electronic spatial extent (au): = 1413.3963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4824 Y= 0.0005 Z= -0.6862 Tot= 0.8388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3592 YY= -66.1113 ZZ= -63.1361 XY= -0.0021 XZ= 4.2602 YZ= -0.0068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1763 YY= -1.5757 ZZ= 1.3994 XY= -0.0021 XZ= 4.2602 YZ= -0.0068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.9147 YYY= 0.0147 ZZZ= -2.5948 XYY= -4.4473 XXY= -0.0142 XXZ= 2.1046 XZZ= 9.8139 YZZ= -0.0005 YYZ= -3.6175 XYZ= -0.0130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.5278 YYYY= -456.3454 ZZZZ= -374.7807 XXXY= -0.0533 XXXZ= 9.9207 YYYX= 0.0059 YYYZ= -0.0172 ZZZX= 12.5679 ZZZY= 0.0310 XXYY= -267.2073 XXZZ= -240.2200 YYZZ= -134.0835 XXYZ= -0.0262 YYXZ= 3.5503 ZZXY= 0.0103 N-N= 6.582436642145D+02 E-N=-2.481613915778D+03 KE= 4.958676070461D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 153.866 -0.018 175.855 -10.517 0.024 164.923 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 0.004287536 0.021573195 0.016942828 2 6 -0.000656499 -0.004365328 -0.012427040 3 6 -0.000659291 0.004369630 -0.012482156 4 6 0.004246541 -0.021615833 0.016902499 5 1 -0.001149851 -0.001278553 -0.001000193 6 1 -0.001124722 0.001273616 -0.000984074 7 6 -0.014323017 -0.010517990 0.011950022 8 1 -0.000260260 0.003928095 -0.011959345 9 6 -0.014316475 0.010568926 0.011956153 10 1 -0.000261415 -0.003920835 -0.011951398 11 1 0.001095535 -0.000213920 0.003813120 12 1 0.001112836 0.000221789 0.003839021 13 6 0.013696739 0.008679977 0.000057867 14 1 -0.000474687 0.000310300 0.005081407 15 1 -0.006045803 -0.002478533 -0.003854771 16 6 0.013689439 -0.008687776 0.000024972 17 1 -0.000486839 -0.000331677 0.005053231 18 1 -0.006056241 0.002492649 -0.003827329 19 8 -0.003317030 0.018015480 -0.000337819 20 8 -0.003381901 -0.018026578 -0.000273504 21 6 0.023870032 -0.000003936 -0.021339256 22 1 -0.000905474 -0.000004155 0.007555785 23 1 -0.008579152 0.000011456 -0.002740020 ------------------------------------------------------------------- Cartesian Forces: Max 0.023870032 RMS 0.009084894 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015556718 RMS 0.003653532 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 --- -0.02786 0.00020 0.00206 0.00299 0.00392 Eigenvalues --- 0.00734 0.01035 0.01194 0.01218 0.01237 Eigenvalues --- 0.01564 0.01694 0.01934 0.02060 0.02810 Eigenvalues --- 0.03015 0.03326 0.03505 0.03568 0.03858 Eigenvalues --- 0.04123 0.05175 0.05535 0.06009 0.06276 Eigenvalues --- 0.06621 0.07024 0.07642 0.07875 0.08354 Eigenvalues --- 0.09093 0.09705 0.09917 0.10968 0.11565 Eigenvalues --- 0.11677 0.12092 0.13504 0.15993 0.18215 Eigenvalues --- 0.22196 0.23493 0.24447 0.25963 0.26712 Eigenvalues --- 0.27515 0.29057 0.29835 0.29998 0.30303 Eigenvalues --- 0.31573 0.32699 0.33062 0.33650 0.34798 Eigenvalues --- 0.35092 0.35135 0.35979 0.36066 0.37584 Eigenvalues --- 0.42499 0.45076 0.47190 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D63 1 -0.48228 -0.45342 0.24892 -0.22576 0.19253 D78 R5 D72 D65 R10 1 -0.18612 -0.16756 0.16580 -0.16205 -0.14535 RFO step: Lambda0=3.149732986D-04 Lambda=-1.64198882D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.03648533 RMS(Int)= 0.00055842 Iteration 2 RMS(Cart)= 0.00045936 RMS(Int)= 0.00022663 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00022663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58653 0.01439 0.00000 0.01745 0.01739 2.60393 R2 2.70381 -0.01521 0.00000 -0.02514 -0.02527 2.67854 R3 2.05257 0.00042 0.00000 0.00160 0.00160 2.05416 R4 4.15740 0.00699 0.00000 0.10912 0.10972 4.26711 R5 4.39325 0.00595 0.00000 0.11836 0.11756 4.51081 R6 2.05978 -0.00079 0.00000 -0.00162 -0.00162 2.05817 R7 2.85147 0.00315 0.00000 0.00692 0.00675 2.85822 R8 2.58637 0.01472 0.00000 0.01745 0.01739 2.60376 R9 4.16033 0.00691 0.00000 0.11141 0.11176 4.27209 R10 4.39588 0.00725 0.00000 0.13630 0.13596 4.53183 R11 2.05971 -0.00077 0.00000 -0.00160 -0.00160 2.05812 R12 2.85136 0.00323 0.00000 0.00609 0.00602 2.85737 R13 2.05261 0.00042 0.00000 0.00163 0.00163 2.05424 R14 2.02456 0.00273 0.00000 0.00801 0.00831 2.03287 R15 2.60420 0.00127 0.00000 0.00034 0.00041 2.60461 R16 2.66721 -0.00975 0.00000 -0.03080 -0.03088 2.63633 R17 4.27810 0.00113 0.00000 0.01428 0.01448 4.29258 R18 2.02451 0.00227 0.00000 0.00775 0.00806 2.03258 R19 2.66702 -0.00968 0.00000 -0.03070 -0.03075 2.63626 R20 2.08981 -0.00460 0.00000 -0.00999 -0.00999 2.07982 R21 2.10120 -0.00744 0.00000 -0.01822 -0.01822 2.08299 R22 2.91368 0.00423 0.00000 0.01892 0.01877 2.93244 R23 2.08977 -0.00406 0.00000 -0.00898 -0.00894 2.08083 R24 2.10118 -0.00745 0.00000 -0.01833 -0.01833 2.08285 R25 2.74789 -0.01556 0.00000 -0.04337 -0.04321 2.70467 R26 2.74800 -0.01556 0.00000 -0.04355 -0.04338 2.70462 R27 2.07339 -0.00157 0.00000 0.00243 0.00243 2.07582 R28 2.07442 -0.00385 0.00000 -0.00188 -0.00188 2.07254 A1 2.06607 -0.00025 0.00000 0.00139 0.00127 2.06734 A2 2.12147 -0.00140 0.00000 -0.01537 -0.01538 2.10609 A3 2.07688 0.00131 0.00000 0.00988 0.00974 2.08661 A4 1.67147 0.00226 0.00000 0.01873 0.01898 1.69045 A5 2.13475 0.00269 0.00000 0.01336 0.01326 2.14801 A6 2.10630 -0.00127 0.00000 -0.01324 -0.01355 2.09275 A7 2.11459 0.00029 0.00000 -0.00377 -0.00370 2.11090 A8 1.70352 -0.00055 0.00000 0.00257 0.00275 1.70626 A9 1.63464 0.00114 0.00000 0.00353 0.00309 1.63773 A10 1.37233 0.00125 0.00000 0.02983 0.02981 1.40214 A11 1.47196 -0.00116 0.00000 -0.01451 -0.01447 1.45749 A12 2.01157 0.00000 0.00000 0.00851 0.00843 2.02000 A13 1.67131 0.00217 0.00000 0.01849 0.01876 1.69007 A14 2.13466 0.00253 0.00000 0.01275 0.01232 2.14698 A15 2.10631 -0.00139 0.00000 -0.01274 -0.01294 2.09337 A16 2.11445 0.00037 0.00000 -0.00397 -0.00395 2.11050 A17 1.70375 -0.00069 0.00000 0.00315 0.00331 1.70706 A18 1.63407 0.00157 0.00000 0.00353 0.00317 1.63724 A19 1.37391 0.00179 0.00000 0.03524 0.03527 1.40917 A20 1.47019 -0.00134 0.00000 -0.01887 -0.01856 1.45163 A21 2.01187 -0.00002 0.00000 0.00811 0.00794 2.01981 A22 2.06625 0.00007 0.00000 0.00130 0.00120 2.06744 A23 2.07682 0.00111 0.00000 0.00966 0.00955 2.08637 A24 2.12137 -0.00150 0.00000 -0.01478 -0.01481 2.10655 A25 1.88346 -0.00074 0.00000 -0.00979 -0.00969 1.87377 A26 1.75583 0.00580 0.00000 0.03321 0.03301 1.78883 A27 2.34031 -0.00330 0.00000 -0.04619 -0.04614 2.29417 A28 1.95156 0.00473 0.00000 0.04158 0.04122 1.99278 A29 1.91453 -0.00258 0.00000 -0.00534 -0.00539 1.90914 A30 0.98452 -0.00106 0.00000 -0.01872 -0.01859 0.96594 A31 1.83883 0.00276 0.00000 0.02251 0.02212 1.86094 A32 1.88347 -0.00112 0.00000 -0.00806 -0.00793 1.87554 A33 1.75440 0.00629 0.00000 0.03086 0.03079 1.78519 A34 2.34037 -0.00465 0.00000 -0.05323 -0.05333 2.28704 A35 1.91479 -0.00268 0.00000 -0.00541 -0.00561 1.90918 A36 1.95174 0.00587 0.00000 0.04511 0.04460 1.99634 A37 1.94070 -0.00118 0.00000 -0.01026 -0.01022 1.93048 A38 1.87243 0.00172 0.00000 0.00906 0.00910 1.88153 A39 1.97615 -0.00202 0.00000 -0.00526 -0.00534 1.97081 A40 1.83713 -0.00067 0.00000 -0.00067 -0.00066 1.83646 A41 1.92604 0.00176 0.00000 0.00698 0.00695 1.93299 A42 1.90501 0.00052 0.00000 0.00074 0.00077 1.90578 A43 1.97623 -0.00124 0.00000 -0.00486 -0.00490 1.97133 A44 1.94064 -0.00020 0.00000 -0.00428 -0.00421 1.93643 A45 1.87251 0.00107 0.00000 0.00653 0.00655 1.87905 A46 1.92611 0.00041 0.00000 0.00216 0.00200 1.92811 A47 1.90499 0.00041 0.00000 0.00009 0.00009 1.90509 A48 1.83696 -0.00036 0.00000 0.00101 0.00112 1.83808 A49 1.69922 0.00261 0.00000 0.03173 0.03154 1.73075 A50 1.86499 0.00067 0.00000 -0.00071 -0.00064 1.86436 A51 1.86488 0.00069 0.00000 -0.00075 -0.00060 1.86428 A52 1.85810 0.00391 0.00000 0.01352 0.01345 1.87155 A53 1.88797 0.00092 0.00000 0.01642 0.01595 1.90392 A54 1.89580 0.00148 0.00000 0.01509 0.01487 1.91067 A55 1.88771 0.00102 0.00000 0.01656 0.01612 1.90383 A56 1.89597 0.00138 0.00000 0.01498 0.01473 1.91070 A57 2.03098 -0.00772 0.00000 -0.07003 -0.06996 1.96101 D1 -1.15297 0.00048 0.00000 0.00202 0.00240 -1.15056 D2 -1.26505 0.00260 0.00000 0.03035 0.03040 -1.23464 D3 -2.94003 0.00001 0.00000 -0.00972 -0.00937 -2.94940 D4 0.55425 0.00330 0.00000 0.01719 0.01718 0.57144 D5 1.77956 -0.00128 0.00000 -0.01932 -0.01901 1.76055 D6 1.66748 0.00085 0.00000 0.00901 0.00898 1.67647 D7 -0.00751 -0.00175 0.00000 -0.03106 -0.03079 -0.03829 D8 -2.79640 0.00154 0.00000 -0.00415 -0.00423 -2.80064 D9 -0.00085 -0.00019 0.00000 -0.00252 -0.00249 -0.00335 D10 2.93716 -0.00208 0.00000 -0.02479 -0.02513 2.91203 D11 -2.93883 0.00185 0.00000 0.02132 0.02174 -2.91709 D12 -0.00082 -0.00004 0.00000 -0.00094 -0.00089 -0.00171 D13 1.00835 -0.00052 0.00000 -0.00322 -0.00314 1.00520 D14 -0.99681 0.00004 0.00000 -0.00853 -0.00825 -1.00506 D15 3.13881 -0.00144 0.00000 -0.01219 -0.01221 3.12660 D16 1.13366 -0.00088 0.00000 -0.01750 -0.01732 1.11634 D17 -1.11815 -0.00131 0.00000 -0.00254 -0.00268 -1.12083 D18 -3.12331 -0.00075 0.00000 -0.00785 -0.00778 -3.13109 D19 2.43744 -0.00034 0.00000 -0.00826 -0.00841 2.42903 D20 -1.76440 -0.00075 0.00000 -0.00409 -0.00382 -1.76822 D21 0.28131 -0.00070 0.00000 0.00238 0.00232 0.28363 D22 -0.52687 -0.00255 0.00000 -0.01065 -0.01061 -0.53748 D23 -2.70713 -0.00198 0.00000 -0.00639 -0.00620 -2.71333 D24 1.57610 -0.00206 0.00000 -0.00908 -0.00905 1.56705 D25 1.20090 0.00088 0.00000 0.01304 0.01308 1.21398 D26 -0.97936 0.00145 0.00000 0.01730 0.01748 -0.96188 D27 -2.97931 0.00137 0.00000 0.01461 0.01464 -2.96468 D28 1.64769 0.00000 0.00000 -0.00533 -0.00526 1.64243 D29 -0.53257 0.00058 0.00000 -0.00106 -0.00086 -0.53343 D30 -2.53253 0.00049 0.00000 -0.00375 -0.00370 -2.53623 D31 2.94940 0.00082 0.00000 0.01891 0.01899 2.96839 D32 0.76914 0.00139 0.00000 0.02317 0.02339 0.79253 D33 -1.23081 0.00131 0.00000 0.02048 0.02054 -1.21027 D34 1.15262 -0.00006 0.00000 -0.00137 -0.00170 1.15091 D35 -1.77996 0.00155 0.00000 0.01845 0.01820 -1.76176 D36 1.26279 -0.00297 0.00000 -0.03634 -0.03634 1.22645 D37 -1.66978 -0.00135 0.00000 -0.01652 -0.01644 -1.68622 D38 2.93987 0.00016 0.00000 0.01103 0.01075 2.95062 D39 0.00729 0.00178 0.00000 0.03085 0.03065 0.03795 D40 -0.55381 -0.00334 0.00000 -0.01635 -0.01638 -0.57019 D41 2.79680 -0.00172 0.00000 0.00347 0.00352 2.80032 D42 -1.00485 0.00065 0.00000 0.01057 0.01061 -0.99424 D43 0.99996 0.00007 0.00000 0.01535 0.01515 1.01512 D44 -3.13535 0.00174 0.00000 0.01895 0.01898 -3.11636 D45 -1.13053 0.00116 0.00000 0.02374 0.02352 -1.10701 D46 1.12139 0.00157 0.00000 0.00963 0.00985 1.13124 D47 3.12621 0.00099 0.00000 0.01442 0.01439 3.14060 D48 2.70905 0.00280 0.00000 0.01469 0.01471 2.72376 D49 -1.57400 0.00236 0.00000 0.01371 0.01372 -1.56028 D50 0.52890 0.00295 0.00000 0.01758 0.01757 0.54647 D51 0.98184 -0.00079 0.00000 -0.00868 -0.00872 0.97312 D52 2.98198 -0.00123 0.00000 -0.00965 -0.00971 2.97227 D53 -1.19832 -0.00065 0.00000 -0.00578 -0.00586 -1.20417 D54 0.53581 0.00054 0.00000 0.01303 0.01318 0.54900 D55 2.53595 0.00010 0.00000 0.01205 0.01219 2.54815 D56 -1.64434 0.00069 0.00000 0.01593 0.01605 -1.62829 D57 -0.76669 -0.00080 0.00000 -0.01514 -0.01521 -0.78191 D58 1.23345 -0.00123 0.00000 -0.01612 -0.01621 1.21724 D59 -2.94685 -0.00065 0.00000 -0.01225 -0.01235 -2.95920 D60 1.10774 0.00080 0.00000 0.02863 0.02878 1.13652 D61 -2.50029 -0.00263 0.00000 0.00452 0.00417 -2.49612 D62 -0.00197 0.00005 0.00000 -0.00424 -0.00419 -0.00616 D63 1.70146 -0.00296 0.00000 -0.01010 -0.01030 1.69115 D64 -1.89810 -0.00546 0.00000 -0.03356 -0.03337 -1.93146 D65 -1.70533 0.00323 0.00000 0.01248 0.01268 -1.69266 D66 -0.00190 0.00022 0.00000 0.00662 0.00656 0.00466 D67 2.68173 -0.00228 0.00000 -0.01684 -0.01650 2.66523 D68 1.89569 0.00521 0.00000 0.02699 0.02678 1.92247 D69 -2.68407 0.00220 0.00000 0.02113 0.02067 -2.66340 D70 -0.00044 -0.00030 0.00000 -0.00232 -0.00239 -0.00283 D71 1.91146 0.00136 0.00000 0.01116 0.01102 1.92248 D72 -2.86158 0.00370 0.00000 0.04152 0.04214 -2.81944 D73 -0.07017 0.00038 0.00000 0.00838 0.00824 -0.06193 D74 -0.38989 -0.00036 0.00000 -0.00725 -0.00735 -0.39723 D75 0.52435 -0.00316 0.00000 -0.04485 -0.04564 0.47872 D76 -1.91021 -0.00066 0.00000 -0.00828 -0.00807 -1.91828 D77 0.07085 0.00010 0.00000 -0.00471 -0.00446 0.06640 D78 2.86334 -0.00425 0.00000 -0.04738 -0.04858 2.81477 D79 -0.00151 -0.00033 0.00000 -0.00494 -0.00494 -0.00645 D80 2.18658 -0.00121 0.00000 -0.01260 -0.01264 2.17393 D81 -2.08593 -0.00118 0.00000 -0.01013 -0.01013 -2.09606 D82 -2.18956 0.00138 0.00000 0.00716 0.00719 -2.18237 D83 -0.00147 0.00050 0.00000 -0.00050 -0.00051 -0.00198 D84 2.00920 0.00054 0.00000 0.00197 0.00201 2.01121 D85 2.08278 0.00091 0.00000 0.00364 0.00365 2.08642 D86 -2.01232 0.00002 0.00000 -0.00402 -0.00406 -2.01638 D87 -0.00164 0.00006 0.00000 -0.00155 -0.00154 -0.00319 D88 0.55058 0.00021 0.00000 0.01723 0.01722 0.56780 D89 -1.65755 0.00167 0.00000 0.02515 0.02524 -1.63231 D90 2.57256 0.00117 0.00000 0.02340 0.02349 2.59605 D91 0.11091 0.00008 0.00000 -0.00979 -0.00960 0.10130 D92 2.13619 0.00370 0.00000 0.02436 0.02464 2.16083 D93 -1.92787 -0.00433 0.00000 -0.04198 -0.04217 -1.97004 D94 -0.11116 -0.00026 0.00000 0.00843 0.00819 -0.10297 D95 -2.13662 -0.00381 0.00000 -0.02561 -0.02594 -2.16255 D96 1.92752 0.00422 0.00000 0.04070 0.04085 1.96836 Item Value Threshold Converged? Maximum Force 0.015557 0.000450 NO RMS Force 0.003654 0.000300 NO Maximum Displacement 0.199161 0.001800 NO RMS Displacement 0.036505 0.001200 NO Predicted change in Energy=-8.457555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649053 -0.711138 1.480240 2 6 0 1.042960 -1.365630 0.333422 3 6 0 1.041175 1.364740 0.337592 4 6 0 0.646160 0.706279 1.481646 5 1 0 0.149606 -1.249121 2.281946 6 1 0 0.143064 1.240413 2.283700 7 6 0 -0.676861 -0.692068 -0.965561 8 1 0 -0.270463 -1.406732 -1.659337 9 6 0 -0.674239 0.686225 -0.969196 10 1 0 -0.265908 1.389783 -1.672880 11 1 0 0.881620 2.438166 0.245640 12 1 0 0.886198 -2.439359 0.239903 13 6 0 2.097772 0.778021 -0.571076 14 1 0 1.992069 1.172286 -1.593176 15 1 0 3.079658 1.137547 -0.222309 16 6 0 2.095498 -0.773745 -0.577350 17 1 0 1.986375 -1.154566 -1.604751 18 1 0 3.077594 -1.138205 -0.234579 19 8 0 -1.787735 -1.151148 -0.257420 20 8 0 -1.785305 1.153292 -0.266669 21 6 0 -2.452339 0.003906 0.264723 22 1 0 -3.495845 0.003690 -0.078421 23 1 0 -2.372874 0.008202 1.358572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377938 0.000000 3 C 2.401806 2.730374 0.000000 4 C 1.417421 2.401807 1.377849 0.000000 5 H 1.087017 2.146719 3.377525 2.170400 0.000000 6 H 2.170283 3.377108 2.146950 1.087058 2.489544 7 C 2.782148 2.258058 2.979986 3.113612 3.397007 8 H 3.344593 2.387019 3.659123 3.894970 3.966738 9 C 3.115038 2.975852 2.260691 2.783969 3.872235 10 H 3.897843 3.651120 2.398144 3.354114 4.772537 11 H 3.390640 3.808228 1.089108 2.140698 4.275333 12 H 2.140425 1.089135 3.808508 3.390366 2.475717 13 C 2.919637 2.554601 1.512057 2.515153 4.005546 14 H 3.846668 3.324696 2.160811 3.388682 4.926911 15 H 3.496306 3.274580 2.126151 3.001895 4.533507 16 C 2.515909 1.512505 2.553789 2.920705 3.491139 17 H 3.391493 2.165894 3.318584 3.845097 4.299892 18 H 3.003464 2.124637 3.277059 3.501345 3.862423 19 O 3.025063 2.899643 3.832292 3.521112 3.195507 20 O 3.529007 3.834601 2.898074 3.027944 4.001363 21 C 3.406964 3.754659 3.749909 3.402194 3.522696 22 H 4.485597 4.758718 4.755005 4.481478 4.519975 23 H 3.108744 3.821814 3.812915 3.101132 2.965869 6 7 8 9 10 6 H 0.000000 7 C 3.868392 0.000000 8 H 4.767172 1.075746 0.000000 9 C 3.399477 1.378300 2.240491 0.000000 10 H 3.980464 2.236803 2.796551 1.075592 0.000000 11 H 2.476644 3.700572 4.442913 2.639284 2.469139 12 H 4.274352 2.636157 2.451795 3.696777 4.432654 13 C 3.490622 3.164707 3.400882 2.801959 2.678658 14 H 4.295769 3.315555 3.431437 2.781152 2.269827 15 H 3.861897 4.243979 4.445416 3.853995 3.655214 16 C 4.006800 2.800599 2.677525 3.155392 3.384860 17 H 4.924812 2.777642 2.271538 3.297167 3.398695 18 H 4.539936 3.850884 3.648496 4.236090 4.431527 19 O 3.988088 1.395084 2.081540 2.263281 3.282654 20 O 3.198528 2.263284 3.284508 1.395050 2.083729 21 C 3.513024 2.269427 3.233031 2.269307 3.233487 22 H 4.511182 3.036077 3.858973 3.036576 3.859540 23 H 2.950280 2.961153 3.940804 2.960334 3.941798 11 12 13 14 15 11 H 0.000000 12 H 4.877531 0.000000 13 C 2.214076 3.532299 0.000000 14 H 2.493350 4.198465 1.100593 0.000000 15 H 2.596528 4.221276 1.102269 1.750238 0.000000 16 C 3.530890 2.214629 1.551781 2.197643 2.178914 17 H 4.189529 2.502765 2.194490 2.326887 2.891401 18 H 4.224138 2.592364 2.178349 2.891802 2.275786 19 O 4.501300 3.009441 4.349396 4.633520 5.378743 20 O 3.004305 4.505629 3.913027 4.003565 4.865191 21 C 4.128107 4.137148 4.690558 4.956779 5.667922 22 H 5.019351 5.027139 5.668408 5.811824 6.674098 23 H 4.211303 4.226526 4.929791 5.396353 5.788325 16 17 18 19 20 16 C 0.000000 17 H 1.101129 0.000000 18 H 1.102196 1.751685 0.000000 19 O 3.914625 4.007395 4.865399 0.000000 20 O 4.344034 4.619767 5.375851 2.304460 0.000000 21 C 4.690059 4.953703 5.668675 1.431252 1.431223 22 H 5.667138 5.807407 6.673710 2.069621 2.069533 23 H 4.932097 5.397810 5.793097 2.073139 2.073132 21 22 23 21 C 0.000000 22 H 1.098477 0.000000 23 H 1.096740 1.823741 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.692283 0.713961 1.459631 2 6 0 -1.054220 1.366054 0.300973 3 6 0 -1.052105 -1.364302 0.310708 4 6 0 -0.689199 -0.703450 1.463982 5 1 0 -0.215436 1.253668 2.273842 6 1 0 -0.208538 -1.235857 2.280808 7 6 0 0.701206 0.690254 -0.948267 8 1 0 0.314162 1.403429 -1.654530 9 6 0 0.698912 -0.688044 -0.949189 10 1 0 0.310443 -1.393108 -1.662545 11 1 0 -0.889876 -2.437876 0.225401 12 1 0 -0.895091 2.439627 0.209685 13 6 0 -2.083093 -0.779648 -0.628206 14 1 0 -1.948913 -1.175947 -1.646168 15 1 0 -3.074249 -1.138686 -0.306181 16 6 0 -2.080899 0.772104 -0.637549 17 1 0 -1.943280 1.150877 -1.662281 18 1 0 -3.072216 1.137038 -0.322986 19 8 0 1.791861 1.151004 -0.210405 20 8 0 1.790067 -1.153451 -0.215063 21 6 0 2.441861 -0.002850 0.332368 22 1 0 3.494515 -0.003096 0.018407 23 1 0 2.331977 -0.004959 1.423587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9398211 1.0408815 0.9644924 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 654.1107010101 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.000889 0.013405 -0.000033 Ang= 1.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487187404 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003084746 0.006089562 0.005945710 2 6 -0.000592088 -0.001435959 -0.003546720 3 6 -0.000656150 0.001495599 -0.003362435 4 6 0.003145903 -0.006089113 0.006010410 5 1 -0.000683212 -0.000462456 -0.000563863 6 1 -0.000651710 0.000468802 -0.000552215 7 6 -0.004015948 -0.004341241 0.004387640 8 1 -0.001641950 0.002776488 -0.006465208 9 6 -0.003844198 0.003780233 0.003896693 10 1 -0.001592233 -0.002247148 -0.006134673 11 1 0.000905337 0.000099452 0.002184316 12 1 0.001026936 -0.000112379 0.002174411 13 6 0.004610020 0.003055758 0.000460570 14 1 -0.000223923 0.000193809 0.001495938 15 1 -0.001634530 -0.000753211 -0.001033703 16 6 0.004831399 -0.002643374 0.000083390 17 1 -0.000441772 -0.000763105 0.002057378 18 1 -0.001545269 0.000766410 -0.001281709 19 8 -0.001438926 0.004784001 -0.000300219 20 8 -0.001504733 -0.004647744 -0.000354634 21 6 0.006810915 -0.000023668 -0.007187939 22 1 -0.000662497 0.000015944 0.002783572 23 1 -0.003286116 -0.000006660 -0.000696712 ------------------------------------------------------------------- Cartesian Forces: Max 0.007187939 RMS 0.003062690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004542429 RMS 0.001289603 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 --- -0.02812 0.00020 0.00212 0.00299 0.00392 Eigenvalues --- 0.00734 0.01036 0.01187 0.01223 0.01224 Eigenvalues --- 0.01563 0.01694 0.01926 0.02057 0.02811 Eigenvalues --- 0.03014 0.03305 0.03491 0.03558 0.03850 Eigenvalues --- 0.04054 0.05179 0.05529 0.06005 0.06270 Eigenvalues --- 0.06555 0.06957 0.07571 0.07908 0.08373 Eigenvalues --- 0.09086 0.09703 0.09912 0.10966 0.11559 Eigenvalues --- 0.11671 0.12087 0.13499 0.15989 0.18212 Eigenvalues --- 0.22196 0.23491 0.24459 0.25960 0.26707 Eigenvalues --- 0.27512 0.29042 0.29834 0.29997 0.30309 Eigenvalues --- 0.31575 0.32700 0.33047 0.33640 0.34785 Eigenvalues --- 0.35092 0.35134 0.35979 0.36064 0.37605 Eigenvalues --- 0.42501 0.45073 0.47157 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49047 -0.46095 0.23888 -0.21744 -0.19076 D63 R5 D72 D65 R10 1 0.18733 -0.17087 0.16868 -0.15808 -0.14796 RFO step: Lambda0=4.945111968D-06 Lambda=-4.59262468D-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)= 0.03422990 RMS(Int)= 0.00077204 Iteration 2 RMS(Cart)= 0.00063540 RMS(Int)= 0.00044587 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00044587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60393 0.00445 0.00000 0.00763 0.00753 2.61145 R2 2.67854 -0.00417 0.00000 -0.00824 -0.00825 2.67029 R3 2.05416 0.00013 0.00000 0.00081 0.00081 2.05498 R4 4.26711 0.00365 0.00000 0.08197 0.08131 4.34842 R5 4.51081 0.00344 0.00000 0.16308 0.16299 4.67380 R6 2.05817 -0.00022 0.00000 -0.00053 -0.00053 2.05763 R7 2.85822 0.00098 0.00000 0.00310 0.00250 2.86072 R8 2.60376 0.00454 0.00000 0.00792 0.00801 2.61176 R9 4.27209 0.00368 0.00000 0.08022 0.08000 4.35208 R10 4.53183 0.00410 0.00000 0.17252 0.17314 4.70497 R11 2.05812 -0.00022 0.00000 -0.00060 -0.00060 2.05752 R12 2.85737 0.00105 0.00000 0.00416 0.00433 2.86170 R13 2.05424 0.00012 0.00000 0.00081 0.00081 2.05505 R14 2.03287 0.00076 0.00000 0.00564 0.00579 2.03865 R15 2.60461 0.00089 0.00000 0.00174 0.00173 2.60634 R16 2.63633 -0.00205 0.00000 -0.01132 -0.01130 2.62503 R17 4.29258 0.00054 0.00000 0.04217 0.04268 4.33527 R18 2.03258 0.00066 0.00000 0.00599 0.00594 2.03852 R19 2.63626 -0.00200 0.00000 -0.00962 -0.00958 2.62669 R20 2.07982 -0.00130 0.00000 -0.00410 -0.00410 2.07572 R21 2.08299 -0.00203 0.00000 -0.00643 -0.00643 2.07656 R22 2.93244 0.00152 0.00000 0.01145 0.01158 2.94402 R23 2.08083 -0.00124 0.00000 -0.00427 -0.00423 2.07660 R24 2.08285 -0.00203 0.00000 -0.00643 -0.00643 2.07642 R25 2.70467 -0.00394 0.00000 -0.01211 -0.01221 2.69247 R26 2.70462 -0.00394 0.00000 -0.01300 -0.01307 2.69155 R27 2.07582 -0.00024 0.00000 0.00247 0.00247 2.07829 R28 2.07254 -0.00093 0.00000 0.00048 0.00048 2.07302 A1 2.06734 -0.00013 0.00000 0.00125 0.00110 2.06844 A2 2.10609 -0.00058 0.00000 -0.00909 -0.00906 2.09704 A3 2.08661 0.00053 0.00000 0.00385 0.00374 2.09036 A4 1.69045 0.00118 0.00000 0.01568 0.01599 1.70644 A5 2.14801 0.00114 0.00000 0.00549 0.00534 2.15334 A6 2.09275 -0.00058 0.00000 -0.01170 -0.01209 2.08066 A7 2.11090 -0.00004 0.00000 -0.00436 -0.00420 2.10669 A8 1.70626 -0.00011 0.00000 0.01612 0.01623 1.72250 A9 1.63773 0.00035 0.00000 -0.00152 -0.00202 1.63571 A10 1.40214 0.00083 0.00000 0.04087 0.04097 1.44311 A11 1.45749 -0.00051 0.00000 -0.01334 -0.01356 1.44393 A12 2.02000 0.00010 0.00000 0.00500 0.00479 2.02479 A13 1.69007 0.00115 0.00000 0.01697 0.01727 1.70734 A14 2.14698 0.00106 0.00000 0.00593 0.00546 2.15244 A15 2.09337 -0.00061 0.00000 -0.01148 -0.01183 2.08154 A16 2.11050 -0.00004 0.00000 -0.00642 -0.00659 2.10391 A17 1.70706 -0.00012 0.00000 0.01582 0.01597 1.72303 A18 1.63724 0.00046 0.00000 -0.00001 -0.00034 1.63690 A19 1.40917 0.00105 0.00000 0.04197 0.04194 1.45111 A20 1.45163 -0.00059 0.00000 -0.01205 -0.01160 1.44002 A21 2.01981 0.00010 0.00000 0.00591 0.00581 2.02562 A22 2.06744 -0.00006 0.00000 0.00105 0.00109 2.06854 A23 2.08637 0.00048 0.00000 0.00395 0.00381 2.09018 A24 2.10655 -0.00060 0.00000 -0.00884 -0.00895 2.09760 A25 1.87377 -0.00039 0.00000 -0.00619 -0.00576 1.86801 A26 1.78883 0.00252 0.00000 0.02256 0.02205 1.81088 A27 2.29417 -0.00164 0.00000 -0.05177 -0.05280 2.24137 A28 1.99278 0.00180 0.00000 0.02464 0.02346 2.01623 A29 1.90914 -0.00085 0.00000 -0.00019 -0.00028 1.90886 A30 0.96594 -0.00060 0.00000 -0.02875 -0.02854 0.93739 A31 1.86094 0.00108 0.00000 -0.01296 -0.01479 1.84615 A32 1.87554 -0.00045 0.00000 -0.00508 -0.00529 1.87026 A33 1.78519 0.00267 0.00000 0.02129 0.02128 1.80646 A34 2.28704 -0.00206 0.00000 -0.05026 -0.05095 2.23609 A35 1.90918 -0.00091 0.00000 -0.00140 -0.00156 1.90762 A36 1.99634 0.00209 0.00000 0.02103 0.01916 2.01550 A37 1.93048 -0.00051 0.00000 -0.00574 -0.00574 1.92473 A38 1.88153 0.00063 0.00000 0.00413 0.00425 1.88578 A39 1.97081 -0.00062 0.00000 -0.00180 -0.00197 1.96883 A40 1.83646 -0.00018 0.00000 0.00111 0.00109 1.83755 A41 1.93299 0.00056 0.00000 0.00334 0.00342 1.93641 A42 1.90578 0.00015 0.00000 -0.00075 -0.00072 1.90505 A43 1.97133 -0.00039 0.00000 -0.00197 -0.00187 1.96946 A44 1.93643 -0.00019 0.00000 -0.00818 -0.00820 1.92823 A45 1.87905 0.00042 0.00000 0.00538 0.00520 1.88425 A46 1.92811 0.00015 0.00000 0.00518 0.00492 1.93303 A47 1.90509 0.00012 0.00000 -0.00059 -0.00045 1.90464 A48 1.83808 -0.00007 0.00000 0.00048 0.00070 1.83878 A49 1.73075 0.00126 0.00000 0.03812 0.03782 1.76857 A50 1.86436 0.00041 0.00000 -0.00129 -0.00126 1.86310 A51 1.86428 0.00042 0.00000 -0.00112 -0.00105 1.86322 A52 1.87155 0.00094 0.00000 0.00689 0.00666 1.87821 A53 1.90392 0.00048 0.00000 0.00938 0.00916 1.91308 A54 1.91067 0.00064 0.00000 0.00570 0.00583 1.91650 A55 1.90383 0.00052 0.00000 0.00951 0.00931 1.91314 A56 1.91070 0.00061 0.00000 0.00651 0.00663 1.91733 A57 1.96101 -0.00300 0.00000 -0.03603 -0.03602 1.92499 D1 -1.15056 0.00026 0.00000 0.00428 0.00469 -1.14588 D2 -1.23464 0.00129 0.00000 0.02962 0.02990 -1.20475 D3 -2.94940 -0.00018 0.00000 -0.02145 -0.02105 -2.97046 D4 0.57144 0.00141 0.00000 0.01136 0.01133 0.58277 D5 1.76055 -0.00058 0.00000 -0.01472 -0.01446 1.74608 D6 1.67647 0.00045 0.00000 0.01061 0.01075 1.68722 D7 -0.03829 -0.00102 0.00000 -0.04046 -0.04020 -0.07849 D8 -2.80064 0.00057 0.00000 -0.00765 -0.00782 -2.80846 D9 -0.00335 -0.00008 0.00000 -0.00077 -0.00064 -0.00399 D10 2.91203 -0.00100 0.00000 -0.02067 -0.02083 2.89120 D11 -2.91709 0.00090 0.00000 0.01977 0.02016 -2.89693 D12 -0.00171 -0.00002 0.00000 -0.00013 -0.00003 -0.00174 D13 1.00520 -0.00020 0.00000 -0.00308 -0.00326 1.00195 D14 -1.00506 -0.00023 0.00000 -0.01059 -0.01060 -1.01566 D15 3.12660 -0.00055 0.00000 -0.00789 -0.00798 3.11862 D16 1.11634 -0.00058 0.00000 -0.01540 -0.01533 1.10101 D17 -1.12083 -0.00040 0.00000 -0.00076 -0.00109 -1.12193 D18 -3.13109 -0.00043 0.00000 -0.00827 -0.00844 -3.13953 D19 2.42903 -0.00023 0.00000 -0.00598 -0.00590 2.42313 D20 -1.76822 -0.00020 0.00000 0.00750 0.00796 -1.76026 D21 0.28363 -0.00014 0.00000 0.00716 0.00728 0.29092 D22 -0.53748 -0.00112 0.00000 -0.00563 -0.00562 -0.54309 D23 -2.71333 -0.00088 0.00000 -0.00461 -0.00436 -2.71769 D24 1.56705 -0.00093 0.00000 -0.00393 -0.00380 1.56325 D25 1.21398 0.00048 0.00000 0.01115 0.01121 1.22520 D26 -0.96188 0.00072 0.00000 0.01216 0.01248 -0.94940 D27 -2.96468 0.00067 0.00000 0.01285 0.01303 -2.95165 D28 1.64243 -0.00010 0.00000 -0.00895 -0.00909 1.63334 D29 -0.53343 0.00015 0.00000 -0.00794 -0.00783 -0.54125 D30 -2.53623 0.00010 0.00000 -0.00726 -0.00727 -2.54350 D31 2.96839 0.00055 0.00000 0.02925 0.02920 2.99759 D32 0.79253 0.00079 0.00000 0.03026 0.03046 0.82299 D33 -1.21027 0.00074 0.00000 0.03095 0.03102 -1.17926 D34 1.15091 -0.00016 0.00000 -0.00425 -0.00465 1.14627 D35 -1.76176 0.00063 0.00000 0.01415 0.01391 -1.74785 D36 1.22645 -0.00146 0.00000 -0.03115 -0.03106 1.19540 D37 -1.68622 -0.00067 0.00000 -0.01276 -0.01250 -1.69872 D38 2.95062 0.00025 0.00000 0.02202 0.02166 2.97228 D39 0.03795 0.00104 0.00000 0.04042 0.04021 0.07816 D40 -0.57019 -0.00141 0.00000 -0.01346 -0.01351 -0.58370 D41 2.80032 -0.00062 0.00000 0.00494 0.00504 2.80537 D42 -0.99424 0.00034 0.00000 0.01029 0.01035 -0.98389 D43 1.01512 0.00035 0.00000 0.01632 0.01613 1.03124 D44 -3.11636 0.00073 0.00000 0.01461 0.01452 -3.10185 D45 -1.10701 0.00074 0.00000 0.02065 0.02029 -1.08672 D46 1.13124 0.00056 0.00000 0.00633 0.00628 1.13752 D47 3.14060 0.00056 0.00000 0.01236 0.01206 -3.13053 D48 2.72376 0.00121 0.00000 0.01456 0.01453 2.73829 D49 -1.56028 0.00109 0.00000 0.01518 0.01518 -1.54510 D50 0.54647 0.00133 0.00000 0.01594 0.01593 0.56240 D51 0.97312 -0.00042 0.00000 -0.00431 -0.00439 0.96873 D52 2.97227 -0.00054 0.00000 -0.00368 -0.00375 2.96852 D53 -1.20417 -0.00030 0.00000 -0.00293 -0.00299 -1.20716 D54 0.54900 0.00033 0.00000 0.01696 0.01709 0.56609 D55 2.54815 0.00021 0.00000 0.01758 0.01773 2.56588 D56 -1.62829 0.00045 0.00000 0.01834 0.01849 -1.60980 D57 -0.78191 -0.00053 0.00000 -0.02297 -0.02311 -0.80501 D58 1.21724 -0.00065 0.00000 -0.02235 -0.02246 1.19478 D59 -2.95920 -0.00041 0.00000 -0.02159 -0.02171 -2.98090 D60 1.13652 0.00073 0.00000 0.07931 0.07737 1.21388 D61 -2.49612 -0.00114 0.00000 0.01082 0.00944 -2.48668 D62 -0.00616 -0.00004 0.00000 -0.00389 -0.00368 -0.00984 D63 1.69115 -0.00093 0.00000 0.04207 0.04096 1.73211 D64 -1.93146 -0.00249 0.00000 -0.02539 -0.02498 -1.95644 D65 -1.69266 0.00106 0.00000 -0.04084 -0.03961 -1.73227 D66 0.00466 0.00018 0.00000 0.00512 0.00502 0.00968 D67 2.66523 -0.00138 0.00000 -0.06234 -0.06091 2.60431 D68 1.92247 0.00228 0.00000 0.01910 0.01888 1.94135 D69 -2.66340 0.00140 0.00000 0.06506 0.06352 -2.59988 D70 -0.00283 -0.00016 0.00000 -0.00240 -0.00242 -0.00525 D71 1.92248 0.00066 0.00000 0.02062 0.02066 1.94315 D72 -2.81944 0.00210 0.00000 0.08706 0.08856 -2.73089 D73 -0.06193 0.00022 0.00000 0.01684 0.01657 -0.04535 D74 -0.39723 -0.00025 0.00000 -0.01357 -0.01401 -0.41125 D75 0.47872 -0.00169 0.00000 -0.07600 -0.07687 0.40184 D76 -1.91828 -0.00038 0.00000 -0.01695 -0.01642 -1.93470 D77 0.06640 0.00003 0.00000 -0.01302 -0.01274 0.05366 D78 2.81477 -0.00234 0.00000 -0.08874 -0.08994 2.72483 D79 -0.00645 -0.00015 0.00000 -0.00676 -0.00683 -0.01328 D80 2.17393 -0.00059 0.00000 -0.01501 -0.01524 2.15869 D81 -2.09606 -0.00052 0.00000 -0.01187 -0.01188 -2.10794 D82 -2.18237 0.00055 0.00000 -0.00042 -0.00041 -2.18277 D83 -0.00198 0.00012 0.00000 -0.00868 -0.00882 -0.01080 D84 2.01121 0.00018 0.00000 -0.00554 -0.00546 2.00575 D85 2.08642 0.00035 0.00000 -0.00322 -0.00323 2.08319 D86 -2.01638 -0.00008 0.00000 -0.01147 -0.01165 -2.02803 D87 -0.00319 -0.00001 0.00000 -0.00833 -0.00828 -0.01147 D88 0.56780 0.00034 0.00000 0.02833 0.02892 0.59672 D89 -1.63231 0.00088 0.00000 0.03309 0.03377 -1.59854 D90 2.59605 0.00070 0.00000 0.03090 0.03140 2.62745 D91 0.10130 -0.00010 0.00000 -0.02402 -0.02370 0.07761 D92 2.16083 0.00129 0.00000 -0.00388 -0.00376 2.15707 D93 -1.97004 -0.00171 0.00000 -0.03885 -0.03879 -2.00884 D94 -0.10297 0.00000 0.00000 0.02259 0.02225 -0.08072 D95 -2.16255 -0.00137 0.00000 0.00254 0.00241 -2.16015 D96 1.96836 0.00164 0.00000 0.03691 0.03684 2.00520 Item Value Threshold Converged? Maximum Force 0.004542 0.000450 NO RMS Force 0.001290 0.000300 NO Maximum Displacement 0.185711 0.001800 NO RMS Displacement 0.034165 0.001200 NO Predicted change in Energy=-2.649873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702492 -0.709429 1.510857 2 6 0 1.067240 -1.366581 0.351194 3 6 0 1.062356 1.366006 0.355521 4 6 0 0.697561 0.703617 1.512382 5 1 0 0.209581 -1.251937 2.314142 6 1 0 0.199420 1.240787 2.316078 7 6 0 -0.702088 -0.693980 -0.957271 8 1 0 -0.311139 -1.369123 -1.702370 9 6 0 -0.698165 0.685211 -0.963951 10 1 0 -0.309096 1.346337 -1.722378 11 1 0 0.912273 2.442326 0.288624 12 1 0 0.922474 -2.443591 0.282701 13 6 0 2.111024 0.781886 -0.567703 14 1 0 1.989061 1.181521 -1.583553 15 1 0 3.095421 1.137339 -0.232849 16 6 0 2.106439 -0.775985 -0.577752 17 1 0 1.970948 -1.158416 -1.599001 18 1 0 3.092538 -1.141005 -0.258821 19 8 0 -1.816927 -1.148170 -0.264120 20 8 0 -1.815194 1.151083 -0.280385 21 6 0 -2.494259 0.005789 0.225405 22 1 0 -3.533580 0.004069 -0.134222 23 1 0 -2.471148 0.013084 1.322131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381922 0.000000 3 C 2.402443 2.732595 0.000000 4 C 1.413055 2.402237 1.382086 0.000000 5 H 1.087448 2.145201 3.378913 2.169133 0.000000 6 H 2.169056 3.378202 2.145722 1.087485 2.492745 7 C 2.839848 2.301085 3.013341 3.164092 3.441598 8 H 3.433288 2.473268 3.688134 3.955800 4.051820 9 C 3.167260 3.009337 2.303024 2.842642 3.914389 10 H 3.962738 3.681565 2.489765 3.448205 4.828410 11 H 3.386948 3.812572 1.088790 2.137006 4.271309 12 H 2.136370 1.088852 3.812860 3.386388 2.460693 13 C 2.920341 2.559251 1.514346 2.516100 4.007113 14 H 3.847899 3.329538 2.157040 3.388388 4.927504 15 H 3.489580 3.274789 2.128808 2.997278 4.530329 16 C 2.517496 1.513829 2.559147 2.922810 3.491082 17 H 3.388479 2.159463 3.319398 3.843096 4.292301 18 H 3.005053 2.127167 3.283925 3.503670 3.865733 19 O 3.112957 2.957149 3.872377 3.592732 3.280996 20 O 3.606770 3.878910 2.954802 3.119002 4.075020 21 C 3.518968 3.818834 3.810069 3.511551 3.640803 22 H 4.599964 4.825127 4.818438 4.593825 4.645782 23 H 3.260311 3.919998 3.905174 3.248653 3.125807 6 7 8 9 10 6 H 0.000000 7 C 3.907794 0.000000 8 H 4.818736 1.078809 0.000000 9 C 3.445709 1.379213 2.217057 0.000000 10 H 4.071715 2.214210 2.715534 1.078737 0.000000 11 H 2.462199 3.740967 4.470787 2.692565 2.595586 12 H 4.269903 2.690329 2.572312 3.737649 4.461016 13 C 3.490131 3.200554 3.432373 2.838644 2.740230 14 H 4.291090 3.339463 3.436688 2.802037 2.308238 15 H 3.859346 4.277802 4.477331 3.889759 3.721978 16 C 4.009781 2.835239 2.731531 3.185914 3.413097 17 H 4.921619 2.787945 2.294124 3.305513 3.389338 18 H 4.546776 3.884179 3.704172 4.266346 4.460940 19 O 4.053417 1.389105 2.093987 2.258911 3.259238 20 O 3.287603 2.258636 3.261236 1.389983 2.094230 21 C 3.626574 2.258380 3.220669 2.258791 3.219606 22 H 4.633436 3.030187 3.837821 3.031829 3.836824 23 H 3.102760 2.970722 3.965317 2.970084 3.964980 11 12 13 14 15 11 H 0.000000 12 H 4.885932 0.000000 13 C 2.219767 3.541122 0.000000 14 H 2.500830 4.214493 1.098424 0.000000 15 H 2.596355 4.220255 1.098868 1.746536 0.000000 16 C 3.540363 2.218798 1.557910 2.203916 2.181250 17 H 4.201104 2.508341 2.201810 2.340059 2.898500 18 H 4.230073 2.588273 2.180891 2.892526 2.278494 19 O 4.543756 3.079196 4.387035 4.653376 5.418089 20 O 3.070856 4.553413 3.953991 4.021383 4.910864 21 C 4.188696 4.204380 4.737086 4.975422 5.721444 22 H 5.088174 5.101106 5.714409 5.829796 6.725897 23 H 4.291491 4.316519 5.015858 5.449927 5.888005 16 17 18 19 20 16 C 0.000000 17 H 1.098891 0.000000 18 H 1.098794 1.747670 0.000000 19 O 3.953440 4.016219 4.909473 0.000000 20 O 4.379637 4.626814 5.416638 2.299311 0.000000 21 C 4.735256 4.962047 5.723802 1.424793 1.424307 22 H 5.710956 5.813500 6.725486 2.071576 2.071197 23 H 5.018614 5.444047 5.897960 2.071885 2.072046 21 22 23 21 C 0.000000 22 H 1.099783 0.000000 23 H 1.096994 1.802722 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.778113 0.715273 1.468213 2 6 0 -1.085939 1.367240 0.289276 3 6 0 -1.079684 -1.365301 0.305456 4 6 0 -0.772441 -0.697750 1.475986 5 1 0 -0.325501 1.261553 2.292387 6 1 0 -0.313997 -1.231131 2.305417 7 6 0 0.745813 0.690523 -0.927987 8 1 0 0.391479 1.362208 -1.694222 9 6 0 0.743024 -0.688688 -0.928987 10 1 0 0.391999 -1.353313 -1.702762 11 1 0 -0.925875 -2.441774 0.250576 12 1 0 -0.938616 2.444065 0.223386 13 6 0 -2.082159 -0.785907 -0.670552 14 1 0 -1.910296 -1.189728 -1.677492 15 1 0 -3.081585 -1.140722 -0.382861 16 6 0 -2.077993 0.771910 -0.686988 17 1 0 -1.892809 1.150137 -1.701981 18 1 0 -3.078757 1.137493 -0.418347 19 8 0 1.825057 1.148512 -0.182942 20 8 0 1.825461 -1.150790 -0.189497 21 6 0 2.478241 -0.002837 0.344107 22 1 0 3.533945 -0.001813 0.035870 23 1 0 2.401382 -0.005524 1.438402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9279275 1.0107539 0.9420860 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.0836724218 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000929 0.010545 -0.000271 Ang= 1.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489975337 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000743740 0.000463814 0.000527793 2 6 0.000167219 -0.000427343 0.000561291 3 6 0.000353648 0.000109294 0.000536720 4 6 0.000776471 -0.000272105 0.000517943 5 1 -0.000094047 -0.000008130 -0.000069359 6 1 -0.000104520 0.000010773 -0.000067730 7 6 -0.000119387 -0.000867655 0.000616037 8 1 -0.001086660 0.000539069 -0.001856156 9 6 -0.000639587 0.000492368 0.000360942 10 1 -0.000682959 -0.000180386 -0.001600295 11 1 0.000376915 0.000074204 0.000477204 12 1 0.000436398 -0.000093340 0.000482851 13 6 0.000355449 0.000248252 0.000139689 14 1 0.000000278 -0.000010232 0.000060895 15 1 -0.000085962 -0.000058611 0.000035110 16 6 0.000766492 0.000231479 -0.000213189 17 1 -0.000057885 -0.000405244 0.000449656 18 1 0.000018096 0.000076890 -0.000227528 19 8 -0.000381485 0.000529339 0.000080959 20 8 -0.000311491 -0.000440581 0.000092710 21 6 -0.000026120 -0.000007534 -0.000838956 22 1 -0.000079418 0.000003540 0.000059724 23 1 -0.000325186 -0.000007863 -0.000126311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856156 RMS 0.000490351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259280 RMS 0.000266728 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 --- -0.02831 0.00021 0.00219 0.00298 0.00393 Eigenvalues --- 0.00751 0.01042 0.01182 0.01215 0.01245 Eigenvalues --- 0.01565 0.01696 0.01916 0.02054 0.02810 Eigenvalues --- 0.03013 0.03276 0.03474 0.03546 0.03839 Eigenvalues --- 0.04010 0.05176 0.05516 0.05991 0.06258 Eigenvalues --- 0.06476 0.06904 0.07501 0.07907 0.08364 Eigenvalues --- 0.09078 0.09691 0.09904 0.10961 0.11550 Eigenvalues --- 0.11658 0.12067 0.13481 0.15978 0.18145 Eigenvalues --- 0.22181 0.23485 0.24449 0.25953 0.26688 Eigenvalues --- 0.27500 0.29006 0.29830 0.29992 0.30307 Eigenvalues --- 0.31573 0.32699 0.33002 0.33627 0.34738 Eigenvalues --- 0.35092 0.35134 0.35978 0.36063 0.37587 Eigenvalues --- 0.42490 0.45065 0.47144 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49843 -0.47015 0.22639 -0.20613 -0.18772 R5 D63 D72 R10 D65 1 -0.18210 0.17882 0.16667 -0.15846 -0.15031 RFO step: Lambda0=1.421985391D-05 Lambda=-5.18074018D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02108187 RMS(Int)= 0.00040472 Iteration 2 RMS(Cart)= 0.00044605 RMS(Int)= 0.00016903 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61145 0.00029 0.00000 0.00245 0.00239 2.61384 R2 2.67029 -0.00029 0.00000 -0.00250 -0.00253 2.66776 R3 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R4 4.34842 0.00116 0.00000 0.00641 0.00605 4.35447 R5 4.67380 0.00114 0.00000 0.07953 0.07957 4.75337 R6 2.05763 0.00000 0.00000 0.00006 0.00006 2.05770 R7 2.86072 0.00028 0.00000 0.00145 0.00117 2.86189 R8 2.61176 0.00018 0.00000 0.00184 0.00187 2.61364 R9 4.35208 0.00126 0.00000 0.02095 0.02102 4.37311 R10 4.70497 0.00121 0.00000 0.06422 0.06433 4.76931 R11 2.05752 -0.00001 0.00000 0.00013 0.00013 2.05765 R12 2.86170 0.00012 0.00000 0.00107 0.00118 2.86288 R13 2.05505 0.00000 0.00000 -0.00002 -0.00002 2.05502 R14 2.03865 0.00018 0.00000 0.00310 0.00324 2.04189 R15 2.60634 0.00046 0.00000 0.00453 0.00449 2.61083 R16 2.62503 0.00021 0.00000 0.00123 0.00128 2.62631 R17 4.33527 0.00027 0.00000 0.04957 0.04979 4.38505 R18 2.03852 0.00028 0.00000 0.00289 0.00286 2.04137 R19 2.62669 0.00019 0.00000 -0.00125 -0.00128 2.62541 R20 2.07572 -0.00006 0.00000 -0.00019 -0.00019 2.07553 R21 2.07656 -0.00009 0.00000 -0.00004 -0.00004 2.07652 R22 2.94402 0.00007 0.00000 0.00088 0.00099 2.94501 R23 2.07660 -0.00013 0.00000 -0.00101 -0.00102 2.07558 R24 2.07642 -0.00008 0.00000 -0.00002 -0.00002 2.07640 R25 2.69247 -0.00028 0.00000 -0.00194 -0.00195 2.69052 R26 2.69155 -0.00027 0.00000 -0.00061 -0.00066 2.69089 R27 2.07829 0.00006 0.00000 0.00174 0.00174 2.08003 R28 2.07302 -0.00013 0.00000 -0.00010 -0.00010 2.07292 A1 2.06844 0.00003 0.00000 -0.00021 -0.00027 2.06818 A2 2.09704 -0.00005 0.00000 -0.00021 -0.00017 2.09687 A3 2.09036 0.00000 0.00000 0.00049 0.00050 2.09085 A4 1.70644 0.00030 0.00000 0.00530 0.00543 1.71188 A5 2.15334 0.00025 0.00000 0.00008 -0.00006 2.15329 A6 2.08066 -0.00004 0.00000 -0.00289 -0.00300 2.07766 A7 2.10669 -0.00010 0.00000 -0.00268 -0.00261 2.10408 A8 1.72250 0.00003 0.00000 0.00978 0.00976 1.73226 A9 1.63571 -0.00001 0.00000 0.00184 0.00167 1.63738 A10 1.44311 0.00020 0.00000 0.01822 0.01835 1.46146 A11 1.44393 -0.00011 0.00000 -0.00151 -0.00158 1.44234 A12 2.02479 0.00001 0.00000 -0.00115 -0.00124 2.02355 A13 1.70734 0.00029 0.00000 0.00180 0.00187 1.70921 A14 2.15244 0.00024 0.00000 -0.00325 -0.00325 2.14919 A15 2.08154 -0.00008 0.00000 -0.00330 -0.00338 2.07816 A16 2.10391 -0.00007 0.00000 -0.00032 -0.00035 2.10356 A17 1.72303 0.00004 0.00000 0.01033 0.01034 1.73337 A18 1.63690 -0.00001 0.00000 -0.00094 -0.00103 1.63587 A19 1.45111 0.00018 0.00000 0.01425 0.01429 1.46541 A20 1.44002 -0.00009 0.00000 0.00004 0.00002 1.44005 A21 2.02562 0.00002 0.00000 -0.00080 -0.00075 2.02487 A22 2.06854 0.00002 0.00000 0.00063 0.00067 2.06921 A23 2.09018 0.00000 0.00000 0.00034 0.00032 2.09050 A24 2.09760 -0.00005 0.00000 -0.00085 -0.00087 2.09673 A25 1.86801 -0.00013 0.00000 0.00197 0.00216 1.87017 A26 1.81088 0.00069 0.00000 0.00414 0.00404 1.81492 A27 2.24137 -0.00022 0.00000 -0.02127 -0.02201 2.21936 A28 2.01623 0.00021 0.00000 -0.00046 -0.00083 2.01541 A29 1.90886 -0.00023 0.00000 -0.00208 -0.00231 1.90655 A30 0.93739 -0.00018 0.00000 -0.01637 -0.01627 0.92112 A31 1.84615 0.00012 0.00000 -0.02337 -0.02410 1.82205 A32 1.87026 -0.00014 0.00000 -0.00482 -0.00501 1.86525 A33 1.80646 0.00073 0.00000 0.00544 0.00555 1.81202 A34 2.23609 -0.00019 0.00000 -0.01451 -0.01457 2.22153 A35 1.90762 -0.00022 0.00000 0.00032 0.00026 1.90788 A36 2.01550 0.00016 0.00000 0.00114 0.00096 2.01645 A37 1.92473 -0.00006 0.00000 -0.00062 -0.00064 1.92410 A38 1.88578 0.00004 0.00000 0.00006 0.00015 1.88593 A39 1.96883 0.00000 0.00000 -0.00016 -0.00028 1.96855 A40 1.83755 0.00002 0.00000 0.00049 0.00047 1.83802 A41 1.93641 0.00005 0.00000 0.00085 0.00091 1.93732 A42 1.90505 -0.00005 0.00000 -0.00060 -0.00058 1.90447 A43 1.96946 -0.00007 0.00000 -0.00028 -0.00023 1.96923 A44 1.92823 -0.00013 0.00000 -0.00431 -0.00446 1.92377 A45 1.88425 0.00010 0.00000 0.00117 0.00110 1.88535 A46 1.93303 0.00017 0.00000 0.00361 0.00364 1.93667 A47 1.90464 -0.00004 0.00000 0.00025 0.00031 1.90495 A48 1.83878 -0.00002 0.00000 -0.00045 -0.00037 1.83841 A49 1.76857 0.00035 0.00000 0.01065 0.01045 1.77902 A50 1.86310 0.00026 0.00000 0.00292 0.00252 1.86562 A51 1.86322 0.00025 0.00000 0.00249 0.00191 1.86513 A52 1.87821 -0.00005 0.00000 0.00137 0.00095 1.87917 A53 1.91308 0.00008 0.00000 0.00182 0.00191 1.91499 A54 1.91650 0.00005 0.00000 -0.00093 -0.00081 1.91569 A55 1.91314 0.00008 0.00000 0.00177 0.00186 1.91499 A56 1.91733 0.00005 0.00000 -0.00211 -0.00200 1.91533 A57 1.92499 -0.00020 0.00000 -0.00182 -0.00183 1.92317 D1 -1.14588 0.00003 0.00000 0.00033 0.00044 -1.14544 D2 -1.20475 0.00024 0.00000 0.00943 0.00956 -1.19519 D3 -2.97046 -0.00018 0.00000 -0.01364 -0.01355 -2.98401 D4 0.58277 0.00018 0.00000 0.00519 0.00518 0.58794 D5 1.74608 -0.00006 0.00000 0.00072 0.00077 1.74685 D6 1.68722 0.00014 0.00000 0.00981 0.00989 1.69711 D7 -0.07849 -0.00027 0.00000 -0.01325 -0.01322 -0.09171 D8 -2.80846 0.00008 0.00000 0.00558 0.00551 -2.80294 D9 -0.00399 0.00000 0.00000 0.00049 0.00051 -0.00348 D10 2.89120 -0.00011 0.00000 0.00094 0.00092 2.89213 D11 -2.89693 0.00010 0.00000 0.00020 0.00027 -2.89666 D12 -0.00174 -0.00001 0.00000 0.00066 0.00069 -0.00105 D13 1.00195 -0.00014 0.00000 -0.00688 -0.00703 0.99491 D14 -1.01566 -0.00015 0.00000 -0.00725 -0.00719 -1.02286 D15 3.11862 -0.00010 0.00000 -0.00604 -0.00617 3.11245 D16 1.10101 -0.00011 0.00000 -0.00641 -0.00634 1.09468 D17 -1.12193 -0.00008 0.00000 -0.00536 -0.00559 -1.12751 D18 -3.13953 -0.00009 0.00000 -0.00573 -0.00575 3.13790 D19 2.42313 -0.00012 0.00000 0.00269 0.00281 2.42593 D20 -1.76026 0.00003 0.00000 0.01172 0.01187 -1.74839 D21 0.29092 0.00002 0.00000 0.00702 0.00713 0.29804 D22 -0.54309 -0.00014 0.00000 -0.01028 -0.01026 -0.55336 D23 -2.71769 -0.00021 0.00000 -0.01150 -0.01145 -2.72914 D24 1.56325 -0.00017 0.00000 -0.00934 -0.00927 1.55398 D25 1.22520 0.00018 0.00000 -0.00339 -0.00332 1.22187 D26 -0.94940 0.00011 0.00000 -0.00462 -0.00451 -0.95391 D27 -2.95165 0.00015 0.00000 -0.00246 -0.00233 -2.95398 D28 1.63334 0.00006 0.00000 -0.01183 -0.01199 1.62135 D29 -0.54125 -0.00001 0.00000 -0.01306 -0.01318 -0.55444 D30 -2.54350 0.00003 0.00000 -0.01090 -0.01100 -2.55450 D31 2.99759 0.00022 0.00000 0.00835 0.00830 3.00588 D32 0.82299 0.00014 0.00000 0.00713 0.00711 0.83010 D33 -1.17926 0.00018 0.00000 0.00929 0.00929 -1.16997 D34 1.14627 -0.00005 0.00000 -0.00098 -0.00105 1.14522 D35 -1.74785 0.00005 0.00000 -0.00161 -0.00164 -1.74949 D36 1.19540 -0.00021 0.00000 -0.00352 -0.00357 1.19183 D37 -1.69872 -0.00011 0.00000 -0.00415 -0.00415 -1.70288 D38 2.97228 0.00015 0.00000 0.01139 0.01133 2.98361 D39 0.07816 0.00025 0.00000 0.01076 0.01075 0.08891 D40 -0.58370 -0.00020 0.00000 -0.00090 -0.00091 -0.58461 D41 2.80537 -0.00010 0.00000 -0.00154 -0.00150 2.80387 D42 -0.98389 0.00008 0.00000 -0.00429 -0.00433 -0.98821 D43 1.03124 0.00011 0.00000 -0.00343 -0.00359 1.02766 D44 -3.10185 0.00008 0.00000 -0.00395 -0.00397 -3.10582 D45 -1.08672 0.00011 0.00000 -0.00309 -0.00323 -1.08995 D46 1.13752 0.00005 0.00000 -0.00451 -0.00459 1.13293 D47 -3.13053 0.00009 0.00000 -0.00366 -0.00385 -3.13439 D48 2.73829 0.00021 0.00000 -0.00434 -0.00436 2.73394 D49 -1.54510 0.00022 0.00000 -0.00404 -0.00405 -1.54915 D50 0.56240 0.00018 0.00000 -0.00486 -0.00485 0.55755 D51 0.96873 -0.00011 0.00000 -0.00581 -0.00586 0.96287 D52 2.96852 -0.00010 0.00000 -0.00552 -0.00555 2.96296 D53 -1.20716 -0.00014 0.00000 -0.00633 -0.00636 -1.21352 D54 0.56609 0.00000 0.00000 -0.00042 -0.00043 0.56566 D55 2.56588 0.00001 0.00000 -0.00013 -0.00012 2.56576 D56 -1.60980 -0.00003 0.00000 -0.00094 -0.00092 -1.61072 D57 -0.80501 -0.00016 0.00000 -0.01683 -0.01685 -0.82186 D58 1.19478 -0.00015 0.00000 -0.01654 -0.01654 1.17824 D59 -2.98090 -0.00018 0.00000 -0.01735 -0.01734 -2.99825 D60 1.21388 0.00013 0.00000 0.06032 0.05944 1.27332 D61 -2.48668 -0.00046 0.00000 0.00792 0.00737 -2.47931 D62 -0.00984 0.00002 0.00000 0.00629 0.00642 -0.00342 D63 1.73211 -0.00021 0.00000 0.02735 0.02725 1.75936 D64 -1.95644 -0.00066 0.00000 0.00223 0.00236 -1.95409 D65 -1.73227 0.00021 0.00000 -0.03790 -0.03754 -1.76980 D66 0.00968 -0.00002 0.00000 -0.01684 -0.01671 -0.00702 D67 2.60431 -0.00047 0.00000 -0.04196 -0.04160 2.56271 D68 1.94135 0.00065 0.00000 0.01110 0.01109 1.95244 D69 -2.59988 0.00043 0.00000 0.03216 0.03192 -2.56796 D70 -0.00525 -0.00002 0.00000 0.00704 0.00703 0.00178 D71 1.94315 0.00023 0.00000 0.03066 0.03071 1.97386 D72 -2.73089 0.00064 0.00000 0.07626 0.07670 -2.65418 D73 -0.04535 0.00013 0.00000 0.02725 0.02724 -0.01812 D74 -0.41125 -0.00013 0.00000 -0.01150 -0.01167 -0.42292 D75 0.40184 -0.00038 0.00000 -0.05234 -0.05221 0.34963 D76 -1.93470 -0.00020 0.00000 -0.03571 -0.03548 -1.97019 D77 0.05366 -0.00009 0.00000 -0.03840 -0.03836 0.01530 D78 2.72483 -0.00058 0.00000 -0.06544 -0.06541 2.65942 D79 -0.01328 -0.00001 0.00000 0.00954 0.00950 -0.00377 D80 2.15869 -0.00011 0.00000 0.00644 0.00626 2.16495 D81 -2.10794 -0.00006 0.00000 0.00808 0.00805 -2.09988 D82 -2.18277 0.00002 0.00000 0.00983 0.00986 -2.17292 D83 -0.01080 -0.00007 0.00000 0.00672 0.00661 -0.00419 D84 2.00575 -0.00003 0.00000 0.00837 0.00841 2.01416 D85 2.08319 0.00000 0.00000 0.00910 0.00911 2.09230 D86 -2.02803 -0.00009 0.00000 0.00599 0.00587 -2.02216 D87 -0.01147 -0.00005 0.00000 0.00764 0.00766 -0.00381 D88 0.59672 0.00018 0.00000 0.01987 0.02014 0.61686 D89 -1.59854 0.00024 0.00000 0.02076 0.02106 -1.57748 D90 2.62745 0.00022 0.00000 0.01887 0.01904 2.64649 D91 0.07761 -0.00018 0.00000 -0.05037 -0.05035 0.02726 D92 2.15707 -0.00007 0.00000 -0.04642 -0.04648 2.11060 D93 -2.00884 -0.00024 0.00000 -0.04811 -0.04804 -2.05688 D94 -0.08072 0.00016 0.00000 0.05455 0.05452 -0.02620 D95 -2.16015 0.00005 0.00000 0.05056 0.05061 -2.10953 D96 2.00520 0.00022 0.00000 0.05304 0.05297 2.05817 Item Value Threshold Converged? Maximum Force 0.001259 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.150170 0.001800 NO RMS Displacement 0.021042 0.001200 NO Predicted change in Energy=-2.682402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723714 -0.706767 1.521515 2 6 0 1.074808 -1.365443 0.357005 3 6 0 1.076938 1.367381 0.361462 4 6 0 0.722838 0.704951 1.522799 5 1 0 0.238010 -1.248189 2.329906 6 1 0 0.235505 1.243979 2.331842 7 6 0 -0.703631 -0.692618 -0.944608 8 1 0 -0.339368 -1.347427 -1.723111 9 6 0 -0.705495 0.688964 -0.949249 10 1 0 -0.338222 1.341227 -1.728095 11 1 0 0.937560 2.445753 0.304012 12 1 0 0.937035 -2.443945 0.297647 13 6 0 2.115201 0.780821 -0.572929 14 1 0 1.980236 1.177637 -1.588132 15 1 0 3.103418 1.137518 -0.250970 16 6 0 2.111603 -0.777600 -0.577367 17 1 0 1.970526 -1.167332 -1.594511 18 1 0 3.099153 -1.141149 -0.261295 19 8 0 -1.818577 -1.149711 -0.252175 20 8 0 -1.819549 1.149279 -0.258475 21 6 0 -2.520754 0.000634 0.206905 22 1 0 -3.543103 -0.000953 -0.200952 23 1 0 -2.550614 0.003826 1.303435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383187 0.000000 3 C 2.402620 2.732828 0.000000 4 C 1.411719 2.401976 1.383078 0.000000 5 H 1.087447 2.146234 3.379316 2.168233 0.000000 6 H 2.168038 3.378387 2.146074 1.087472 2.492170 7 C 2.849434 2.304286 3.019907 3.174289 3.452215 8 H 3.473929 2.515373 3.704261 3.984528 4.095138 9 C 3.177323 3.016018 2.314148 2.855068 3.923725 10 H 3.985217 3.697344 2.523809 3.478363 4.848143 11 H 3.386212 3.814035 1.088859 2.135870 4.270694 12 H 2.135684 1.088886 3.814427 3.385620 2.459379 13 C 2.921619 2.560009 1.514968 2.517243 4.008389 14 H 3.847042 3.327252 2.157051 3.388566 4.926561 15 H 3.493721 3.278674 2.129443 3.000089 4.534653 16 C 2.517253 1.514448 2.559859 2.921870 3.490565 17 H 3.387666 2.156380 3.324019 3.844450 4.290594 18 H 3.001635 2.128514 3.281753 3.498279 3.861595 19 O 3.131360 2.964678 3.885397 3.612352 3.302482 20 O 3.616830 3.883291 2.970106 3.135936 4.084253 21 C 3.571440 3.849255 3.851658 3.570508 3.698307 22 H 4.655189 4.847500 4.851126 4.654875 4.717802 23 H 3.357637 3.989275 3.988199 3.354875 3.224532 6 7 8 9 10 6 H 0.000000 7 C 3.920141 0.000000 8 H 4.846494 1.080522 0.000000 9 C 3.458190 1.381591 2.209026 0.000000 10 H 4.101427 2.209955 2.688658 1.080249 0.000000 11 H 2.459520 3.755254 4.486422 2.712306 2.641412 12 H 4.269764 2.702245 2.629642 3.750703 4.478553 13 C 3.490769 3.202340 3.446341 2.847171 2.769070 14 H 4.291234 3.333934 3.431432 2.803592 2.328433 15 H 3.860981 4.280672 4.493876 3.898284 3.750771 16 C 4.008744 2.840358 2.764903 3.197679 3.437332 17 H 4.923512 2.792641 2.320470 3.320134 3.411895 18 H 4.540229 3.889635 3.742042 4.277610 4.486562 19 O 4.077517 1.389785 2.095424 2.259554 3.251855 20 O 3.307862 2.260229 3.251097 1.389307 2.095461 21 C 3.695704 2.260202 3.209466 2.259569 3.210118 22 H 4.716225 3.015630 3.793926 3.014622 3.795375 23 H 3.218394 2.991668 3.984404 2.991398 3.984156 11 12 13 14 15 11 H 0.000000 12 H 4.889702 0.000000 13 C 2.219879 3.541906 0.000000 14 H 2.505095 4.214295 1.098324 0.000000 15 H 2.590448 4.221501 1.098846 1.746754 0.000000 16 C 3.541923 2.218550 1.558432 2.204962 2.181264 17 H 4.210201 2.505615 2.204509 2.344997 2.898428 18 H 4.225864 2.585429 2.181570 2.896419 2.278695 19 O 4.564317 3.093662 4.393682 4.651054 5.427472 20 O 3.098207 4.562816 3.964454 4.025811 4.922987 21 C 4.236505 4.235623 4.765386 4.986622 5.756167 22 H 5.130078 5.127226 5.724154 5.815549 6.743505 23 H 4.373696 4.378001 5.088644 5.501600 5.972396 16 17 18 19 20 16 C 0.000000 17 H 1.098351 0.000000 18 H 1.098782 1.746983 0.000000 19 O 3.961127 4.019885 4.917745 0.000000 20 O 4.389592 4.638572 5.425836 2.298999 0.000000 21 C 4.762296 4.978035 5.753801 1.423762 1.423956 22 H 5.720190 5.805390 6.739677 2.072742 2.072916 23 H 5.087663 5.496400 5.973208 2.070374 2.070286 21 22 23 21 C 0.000000 22 H 1.100703 0.000000 23 H 1.096942 1.802286 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.801986 0.707222 1.472938 2 6 0 -1.090770 1.366181 0.291590 3 6 0 -1.095048 -1.366641 0.295742 4 6 0 -0.802168 -0.704496 1.474169 5 1 0 -0.359173 1.248276 2.305835 6 1 0 -0.358521 -1.243893 2.307730 7 6 0 0.753311 0.692146 -0.914551 8 1 0 0.431035 1.347235 -1.711121 9 6 0 0.754449 -0.689437 -0.919181 10 1 0 0.428268 -1.341417 -1.716342 11 1 0 -0.953592 -2.445109 0.245641 12 1 0 -0.949304 2.444588 0.239648 13 6 0 -2.082222 -0.779321 -0.692020 14 1 0 -1.894229 -1.176199 -1.698728 15 1 0 -3.086280 -1.135332 -0.422603 16 6 0 -2.077302 0.779098 -0.696155 17 1 0 -1.882552 1.168762 -1.704426 18 1 0 -3.079879 1.143332 -0.432534 19 8 0 1.830543 1.148432 -0.164299 20 8 0 1.830233 -1.150558 -0.170697 21 6 0 2.506747 -0.002421 0.331063 22 1 0 3.549168 -0.001542 -0.022357 23 1 0 2.478786 -0.005669 1.427644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9279464 1.0012058 0.9338518 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.7540578197 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002001 0.002873 0.000520 Ang= -0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490265707 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022061 0.000034993 -0.000084334 2 6 -0.000023897 -0.000248625 0.000268841 3 6 0.000120341 0.000017439 0.000182277 4 6 0.000085931 0.000107679 -0.000193132 5 1 -0.000028275 -0.000002097 -0.000028160 6 1 -0.000012961 0.000023093 -0.000009906 7 6 -0.000446519 -0.000185846 -0.000212842 8 1 0.000018104 -0.000002010 -0.000177409 9 6 -0.000161533 0.000154453 0.000173901 10 1 0.000051571 0.000087593 -0.000226350 11 1 0.000056817 -0.000011827 0.000031587 12 1 0.000036655 -0.000012383 0.000058233 13 6 -0.000027729 -0.000118096 0.000073267 14 1 0.000012539 -0.000050626 0.000024058 15 1 -0.000075324 -0.000008044 0.000023872 16 6 0.000222973 0.000237506 -0.000173320 17 1 0.000066227 -0.000026456 0.000015475 18 1 -0.000020778 0.000061917 -0.000043890 19 8 0.000159446 0.000152754 0.000323988 20 8 0.000120453 -0.000212200 0.000212305 21 6 0.000049781 -0.000015433 0.000086781 22 1 -0.000006825 0.000010677 -0.000078730 23 1 -0.000219059 0.000005541 -0.000246511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446519 RMS 0.000135845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240035 RMS 0.000059179 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 --- -0.02820 0.00032 0.00100 0.00306 0.00392 Eigenvalues --- 0.00763 0.01041 0.01187 0.01218 0.01246 Eigenvalues --- 0.01567 0.01697 0.01912 0.02055 0.02809 Eigenvalues --- 0.03011 0.03273 0.03475 0.03543 0.03836 Eigenvalues --- 0.04009 0.05172 0.05513 0.05983 0.06249 Eigenvalues --- 0.06462 0.06898 0.07494 0.07903 0.08361 Eigenvalues --- 0.09074 0.09677 0.09898 0.10958 0.11549 Eigenvalues --- 0.11656 0.12054 0.13471 0.15971 0.18122 Eigenvalues --- 0.22168 0.23472 0.24444 0.25941 0.26672 Eigenvalues --- 0.27493 0.28993 0.29818 0.29977 0.30305 Eigenvalues --- 0.31570 0.32694 0.32962 0.33621 0.34700 Eigenvalues --- 0.35092 0.35134 0.35978 0.36062 0.37574 Eigenvalues --- 0.42478 0.45060 0.47136 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 R5 1 -0.50044 -0.47250 0.22261 -0.20134 -0.18789 D78 D63 D72 R10 D65 1 -0.18338 0.17573 0.16256 -0.16246 -0.14534 RFO step: Lambda0=1.151355880D-06 Lambda=-1.34019282D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02893945 RMS(Int)= 0.00110228 Iteration 2 RMS(Cart)= 0.00133133 RMS(Int)= 0.00034744 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00034744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61384 -0.00006 0.00000 0.00085 0.00078 2.61463 R2 2.66776 0.00005 0.00000 -0.00179 -0.00192 2.66585 R3 2.05498 -0.00001 0.00000 -0.00024 -0.00024 2.05474 R4 4.35447 0.00010 0.00000 0.00047 0.00050 4.35497 R5 4.75337 0.00009 0.00000 0.01403 0.01402 4.76738 R6 2.05770 0.00000 0.00000 0.00005 0.00005 2.05774 R7 2.86189 0.00020 0.00000 0.00151 0.00150 2.86340 R8 2.61364 -0.00022 0.00000 0.00138 0.00132 2.61496 R9 4.37311 0.00011 0.00000 -0.02297 -0.02293 4.35018 R10 4.76931 0.00007 0.00000 -0.00053 -0.00057 4.76874 R11 2.05765 -0.00002 0.00000 0.00016 0.00016 2.05780 R12 2.86288 -0.00004 0.00000 -0.00021 -0.00007 2.86280 R13 2.05502 0.00001 0.00000 -0.00034 -0.00034 2.05468 R14 2.04189 0.00013 0.00000 0.00132 0.00129 2.04318 R15 2.61083 0.00012 0.00000 0.00307 0.00299 2.61382 R16 2.62631 0.00001 0.00000 -0.00166 -0.00166 2.62465 R17 4.38505 0.00012 0.00000 0.04053 0.04050 4.42555 R18 2.04137 0.00019 0.00000 0.00193 0.00193 2.04331 R19 2.62541 -0.00002 0.00000 -0.00047 -0.00043 2.62498 R20 2.07553 -0.00004 0.00000 0.00015 0.00015 2.07568 R21 2.07652 -0.00006 0.00000 -0.00038 -0.00038 2.07614 R22 2.94501 -0.00011 0.00000 -0.00141 -0.00115 2.94387 R23 2.07558 0.00001 0.00000 -0.00021 -0.00022 2.07537 R24 2.07640 -0.00005 0.00000 -0.00015 -0.00015 2.07625 R25 2.69052 -0.00005 0.00000 -0.00221 -0.00227 2.68825 R26 2.69089 -0.00005 0.00000 -0.00270 -0.00273 2.68816 R27 2.08003 0.00004 0.00000 0.00327 0.00327 2.08330 R28 2.07292 -0.00024 0.00000 -0.00131 -0.00131 2.07161 A1 2.06818 0.00002 0.00000 0.00048 0.00053 2.06870 A2 2.09687 -0.00002 0.00000 0.00017 0.00016 2.09702 A3 2.09085 0.00001 0.00000 0.00017 0.00014 2.09099 A4 1.71188 -0.00002 0.00000 -0.00637 -0.00632 1.70556 A5 2.15329 0.00000 0.00000 -0.00708 -0.00706 2.14623 A6 2.07766 0.00003 0.00000 -0.00028 -0.00035 2.07731 A7 2.10408 -0.00006 0.00000 -0.00094 -0.00093 2.10315 A8 1.73226 0.00001 0.00000 0.00307 0.00310 1.73535 A9 1.63738 0.00002 0.00000 0.00584 0.00576 1.64313 A10 1.46146 0.00002 0.00000 0.00574 0.00579 1.46725 A11 1.44234 -0.00001 0.00000 0.00403 0.00398 1.44632 A12 2.02355 0.00003 0.00000 0.00029 0.00034 2.02389 A13 1.70921 -0.00003 0.00000 -0.00341 -0.00337 1.70584 A14 2.14919 0.00001 0.00000 -0.00313 -0.00314 2.14604 A15 2.07816 -0.00001 0.00000 -0.00159 -0.00168 2.07648 A16 2.10356 -0.00001 0.00000 0.00151 0.00146 2.10502 A17 1.73337 0.00002 0.00000 0.00398 0.00401 1.73739 A18 1.63587 0.00001 0.00000 0.00508 0.00501 1.64088 A19 1.46541 0.00000 0.00000 0.00113 0.00114 1.46654 A20 1.44005 0.00000 0.00000 0.00673 0.00678 1.44682 A21 2.02487 0.00002 0.00000 -0.00214 -0.00202 2.02285 A22 2.06921 0.00004 0.00000 -0.00099 -0.00094 2.06827 A23 2.09050 0.00001 0.00000 0.00067 0.00064 2.09114 A24 2.09673 -0.00005 0.00000 0.00017 0.00014 2.09687 A25 1.87017 -0.00004 0.00000 -0.00318 -0.00317 1.86700 A26 1.81492 0.00006 0.00000 -0.01421 -0.01395 1.80096 A27 2.21936 -0.00003 0.00000 -0.00261 -0.00252 2.21684 A28 2.01541 0.00009 0.00000 0.00707 0.00750 2.02290 A29 1.90655 -0.00004 0.00000 0.00076 0.00011 1.90666 A30 0.92112 0.00001 0.00000 -0.00531 -0.00531 0.91581 A31 1.82205 0.00004 0.00000 -0.00148 -0.00161 1.82044 A32 1.86525 0.00001 0.00000 0.00359 0.00358 1.86883 A33 1.81202 0.00010 0.00000 -0.00690 -0.00651 1.80551 A34 2.22153 -0.00001 0.00000 -0.00550 -0.00531 2.21621 A35 1.90788 -0.00007 0.00000 -0.00240 -0.00303 1.90485 A36 2.01645 0.00006 0.00000 0.00346 0.00374 2.02019 A37 1.92410 -0.00001 0.00000 -0.00122 -0.00121 1.92289 A38 1.88593 -0.00005 0.00000 0.00068 0.00070 1.88663 A39 1.96855 0.00008 0.00000 0.00021 0.00015 1.96870 A40 1.83802 0.00002 0.00000 0.00008 0.00007 1.83809 A41 1.93732 -0.00004 0.00000 -0.00035 -0.00030 1.93702 A42 1.90447 -0.00002 0.00000 0.00065 0.00064 1.90511 A43 1.96923 -0.00005 0.00000 -0.00057 -0.00065 1.96859 A44 1.92377 -0.00002 0.00000 -0.00041 -0.00047 1.92330 A45 1.88535 0.00004 0.00000 0.00057 0.00061 1.88596 A46 1.93667 0.00006 0.00000 0.00093 0.00107 1.93774 A47 1.90495 -0.00003 0.00000 -0.00019 -0.00018 1.90477 A48 1.83841 0.00000 0.00000 -0.00033 -0.00036 1.83804 A49 1.77902 0.00001 0.00000 -0.00845 -0.00848 1.77054 A50 1.86562 0.00006 0.00000 0.00130 -0.00132 1.86430 A51 1.86513 0.00009 0.00000 0.00272 0.00018 1.86531 A52 1.87917 -0.00004 0.00000 0.00142 -0.00058 1.87859 A53 1.91499 0.00001 0.00000 0.00255 0.00305 1.91804 A54 1.91569 0.00007 0.00000 -0.00241 -0.00191 1.91378 A55 1.91499 0.00000 0.00000 0.00242 0.00289 1.91789 A56 1.91533 0.00004 0.00000 -0.00198 -0.00146 1.91387 A57 1.92317 -0.00008 0.00000 -0.00193 -0.00196 1.92121 D1 -1.14544 -0.00004 0.00000 -0.00429 -0.00423 -1.14967 D2 -1.19519 0.00001 0.00000 -0.00120 -0.00116 -1.19635 D3 -2.98401 -0.00004 0.00000 -0.00392 -0.00390 -2.98791 D4 0.58794 -0.00004 0.00000 -0.00155 -0.00154 0.58640 D5 1.74685 -0.00003 0.00000 -0.00055 -0.00050 1.74636 D6 1.69711 0.00002 0.00000 0.00255 0.00257 1.69968 D7 -0.09171 -0.00003 0.00000 -0.00017 -0.00018 -0.09189 D8 -2.80294 -0.00003 0.00000 0.00220 0.00218 -2.80076 D9 -0.00348 0.00001 0.00000 0.00692 0.00695 0.00347 D10 2.89213 0.00001 0.00000 0.00626 0.00625 2.89837 D11 -2.89666 0.00000 0.00000 0.00319 0.00324 -2.89342 D12 -0.00105 0.00000 0.00000 0.00252 0.00253 0.00148 D13 0.99491 -0.00005 0.00000 -0.00453 -0.00461 0.99030 D14 -1.02286 -0.00001 0.00000 0.00252 0.00292 -1.01994 D15 3.11245 -0.00003 0.00000 -0.00578 -0.00591 3.10654 D16 1.09468 0.00001 0.00000 0.00127 0.00162 1.09630 D17 -1.12751 0.00001 0.00000 -0.00373 -0.00379 -1.13130 D18 3.13790 0.00004 0.00000 0.00332 0.00374 -3.14154 D19 2.42593 -0.00008 0.00000 0.00593 0.00590 2.43184 D20 -1.74839 -0.00003 0.00000 0.00774 0.00764 -1.74075 D21 0.29804 -0.00001 0.00000 0.00611 0.00610 0.30415 D22 -0.55336 0.00004 0.00000 -0.00890 -0.00889 -0.56225 D23 -2.72914 0.00001 0.00000 -0.00938 -0.00946 -2.73860 D24 1.55398 0.00001 0.00000 -0.00910 -0.00911 1.54486 D25 1.22187 0.00002 0.00000 -0.01297 -0.01296 1.20892 D26 -0.95391 -0.00001 0.00000 -0.01346 -0.01352 -0.96744 D27 -2.95398 -0.00002 0.00000 -0.01317 -0.01318 -2.96716 D28 1.62135 0.00003 0.00000 -0.01502 -0.01501 1.60634 D29 -0.55444 0.00000 0.00000 -0.01551 -0.01557 -0.57001 D30 -2.55450 -0.00001 0.00000 -0.01522 -0.01523 -2.56973 D31 3.00588 0.00004 0.00000 -0.00648 -0.00645 2.99943 D32 0.83010 0.00001 0.00000 -0.00696 -0.00702 0.82308 D33 -1.16997 0.00000 0.00000 -0.00668 -0.00667 -1.17664 D34 1.14522 0.00001 0.00000 0.00192 0.00182 1.14704 D35 -1.74949 0.00001 0.00000 0.00252 0.00246 -1.74703 D36 1.19183 0.00001 0.00000 0.00599 0.00599 1.19782 D37 -1.70288 0.00000 0.00000 0.00659 0.00663 -1.69625 D38 2.98361 0.00002 0.00000 0.00406 0.00400 2.98761 D39 0.08891 0.00001 0.00000 0.00466 0.00464 0.09354 D40 -0.58461 0.00001 0.00000 -0.00235 -0.00236 -0.58697 D41 2.80387 0.00001 0.00000 -0.00175 -0.00172 2.80215 D42 -0.98821 -0.00002 0.00000 -0.00940 -0.00932 -0.99754 D43 1.02766 -0.00004 0.00000 -0.01373 -0.01420 1.01346 D44 -3.10582 -0.00001 0.00000 -0.00784 -0.00768 -3.11351 D45 -1.08995 -0.00003 0.00000 -0.01217 -0.01256 -1.10251 D46 1.13293 -0.00003 0.00000 -0.00737 -0.00737 1.12557 D47 -3.13439 -0.00006 0.00000 -0.01170 -0.01224 3.13656 D48 2.73394 -0.00001 0.00000 -0.00932 -0.00933 2.72461 D49 -1.54915 -0.00001 0.00000 -0.00949 -0.00949 -1.55864 D50 0.55755 -0.00002 0.00000 -0.00808 -0.00812 0.54943 D51 0.96287 0.00001 0.00000 -0.00872 -0.00872 0.95415 D52 2.96296 0.00001 0.00000 -0.00889 -0.00888 2.95408 D53 -1.21352 0.00000 0.00000 -0.00748 -0.00751 -1.22103 D54 0.56566 -0.00002 0.00000 -0.01017 -0.01021 0.55545 D55 2.56576 -0.00002 0.00000 -0.01034 -0.01037 2.55539 D56 -1.61072 -0.00003 0.00000 -0.00893 -0.00900 -1.61972 D57 -0.82186 -0.00002 0.00000 -0.01544 -0.01545 -0.83731 D58 1.17824 -0.00002 0.00000 -0.01561 -0.01562 1.16262 D59 -2.99825 -0.00003 0.00000 -0.01420 -0.01424 -3.01249 D60 1.27332 -0.00007 0.00000 0.01314 0.01310 1.28642 D61 -2.47931 -0.00005 0.00000 0.02403 0.02363 -2.45568 D62 -0.00342 0.00002 0.00000 0.00750 0.00753 0.00411 D63 1.75936 -0.00005 0.00000 0.02188 0.02192 1.78128 D64 -1.95409 -0.00008 0.00000 0.01481 0.01470 -1.93939 D65 -1.76980 0.00011 0.00000 0.00200 0.00201 -1.76780 D66 -0.00702 0.00004 0.00000 0.01639 0.01640 0.00938 D67 2.56271 0.00001 0.00000 0.00932 0.00917 2.57189 D68 1.95244 0.00005 0.00000 -0.01023 -0.01015 1.94229 D69 -2.56796 -0.00002 0.00000 0.00416 0.00424 -2.56372 D70 0.00178 -0.00005 0.00000 -0.00292 -0.00298 -0.00121 D71 1.97386 0.00007 0.00000 0.06632 0.06622 2.04008 D72 -2.65418 0.00009 0.00000 0.06928 0.06932 -2.58486 D73 -0.01812 0.00010 0.00000 0.07665 0.07660 0.05848 D74 -0.42292 -0.00002 0.00000 -0.00866 -0.00867 -0.43159 D75 0.34963 -0.00005 0.00000 -0.02296 -0.02288 0.32675 D76 -1.97019 -0.00006 0.00000 -0.07170 -0.07153 -2.04172 D77 0.01530 -0.00003 0.00000 -0.07201 -0.07190 -0.05660 D78 2.65942 -0.00007 0.00000 -0.08115 -0.08121 2.57821 D79 -0.00377 0.00001 0.00000 0.01283 0.01284 0.00907 D80 2.16495 -0.00001 0.00000 0.01258 0.01256 2.17751 D81 -2.09988 0.00000 0.00000 0.01260 0.01262 -2.08727 D82 -2.17292 -0.00002 0.00000 0.01456 0.01456 -2.15835 D83 -0.00419 -0.00003 0.00000 0.01430 0.01428 0.01009 D84 2.01416 -0.00002 0.00000 0.01433 0.01433 2.02849 D85 2.09230 -0.00001 0.00000 0.01427 0.01426 2.10656 D86 -2.02216 -0.00003 0.00000 0.01402 0.01398 -2.00818 D87 -0.00381 -0.00001 0.00000 0.01404 0.01404 0.01023 D88 0.61686 0.00000 0.00000 0.01240 0.01237 0.62923 D89 -1.57748 0.00003 0.00000 0.01276 0.01278 -1.56470 D90 2.64649 0.00003 0.00000 0.01269 0.01266 2.65915 D91 0.02726 -0.00012 0.00000 -0.11978 -0.11972 -0.09246 D92 2.11060 -0.00014 0.00000 -0.11457 -0.11484 1.99576 D93 -2.05688 -0.00019 0.00000 -0.11687 -0.11654 -2.17342 D94 -0.02620 0.00009 0.00000 0.11799 0.11800 0.09180 D95 -2.10953 0.00011 0.00000 0.11270 0.11301 -1.99652 D96 2.05817 0.00018 0.00000 0.11481 0.11453 2.17270 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.235415 0.001800 NO RMS Displacement 0.028839 0.001200 NO Predicted change in Energy=-7.484836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739380 -0.706080 1.523433 2 6 0 1.084321 -1.366444 0.357548 3 6 0 1.087473 1.365397 0.359025 4 6 0 0.743033 0.704619 1.525031 5 1 0 0.257861 -1.246208 2.335016 6 1 0 0.265566 1.245513 2.338457 7 6 0 -0.706808 -0.688034 -0.924085 8 1 0 -0.354269 -1.335901 -1.714649 9 6 0 -0.706366 0.695127 -0.918531 10 1 0 -0.360630 1.348609 -1.707568 11 1 0 0.954116 2.444807 0.305327 12 1 0 0.946026 -2.445036 0.300635 13 6 0 2.115862 0.777869 -0.585560 14 1 0 1.964053 1.168049 -1.601039 15 1 0 3.106674 1.141267 -0.280176 16 6 0 2.119084 -0.779948 -0.581202 17 1 0 1.979200 -1.177084 -1.595520 18 1 0 3.108372 -1.137166 -0.263624 19 8 0 -1.802817 -1.148333 -0.205789 20 8 0 -1.803779 1.148027 -0.197350 21 6 0 -2.545308 -0.001877 0.191740 22 1 0 -3.528619 -0.000350 -0.306720 23 1 0 -2.675191 -0.005984 1.280261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383601 0.000000 3 C 2.401672 2.731843 0.000000 4 C 1.410704 2.401832 1.383775 0.000000 5 H 1.087320 2.146595 3.378353 2.167301 0.000000 6 H 2.167367 3.378858 2.146638 1.087292 2.491735 7 C 2.842908 2.304553 3.013701 3.168547 3.444398 8 H 3.475329 2.522791 3.698075 3.982878 4.096648 9 C 3.164925 3.014136 2.302015 2.841099 3.909486 10 H 3.983859 3.704605 2.523508 3.475987 4.843354 11 H 3.384964 3.813832 1.088942 2.135529 4.269425 12 H 2.135862 1.088910 3.813504 3.385362 2.459566 13 C 2.923125 2.559611 1.514930 2.518853 4.009840 14 H 3.843762 3.321693 2.156198 3.387915 4.922627 15 H 3.502824 3.284085 2.129785 3.006033 4.544777 16 C 2.517643 1.515244 2.559444 2.921245 3.490827 17 H 3.389228 2.156650 3.328608 3.847955 4.291491 18 H 2.998588 2.129602 3.276361 3.490887 3.858786 19 O 3.106213 2.949659 3.871903 3.593121 3.272867 20 O 3.586985 3.869315 2.952311 3.106357 4.049147 21 C 3.613652 3.881204 3.885167 3.618009 3.741623 22 H 4.697162 4.856613 4.859711 4.700990 4.782087 23 H 3.494075 4.103191 4.109380 3.499875 3.354616 6 7 8 9 10 6 H 0.000000 7 C 3.915137 0.000000 8 H 4.845158 1.081206 0.000000 9 C 3.443189 1.383173 2.209717 0.000000 10 H 4.095493 2.209434 2.684527 1.081272 0.000000 11 H 2.458866 3.752974 4.481732 2.704886 2.642338 12 H 4.270351 2.705338 2.642407 3.751985 4.486866 13 C 3.491728 3.198583 3.441571 2.843007 2.778067 14 H 4.290745 3.322169 3.414277 2.796535 2.334117 15 H 3.865230 4.278271 4.491347 3.891762 3.755347 16 C 4.007796 2.848101 2.776916 3.205122 3.456651 17 H 4.927646 2.811518 2.341900 3.343016 3.444777 18 H 4.530953 3.897887 3.759634 4.282339 4.505333 19 O 4.059790 1.388907 2.100031 2.260211 3.251148 20 O 3.274448 2.258896 3.251642 1.389077 2.098492 21 C 3.750385 2.257423 3.196027 2.258368 3.194370 22 H 4.790091 2.969288 3.720546 2.970373 3.717287 23 H 3.366612 3.032963 4.015574 3.033565 4.014876 11 12 13 14 15 11 H 0.000000 12 H 4.889852 0.000000 13 C 2.218562 3.541324 0.000000 14 H 2.506854 4.207983 1.098401 0.000000 15 H 2.583706 4.226974 1.098647 1.746705 0.000000 16 C 3.541487 2.219509 1.557826 2.204267 2.181059 17 H 4.216884 2.504107 2.204663 2.345189 2.894145 18 H 4.218419 2.589334 2.180844 2.900373 2.278494 19 O 4.557694 3.081240 4.382982 4.636988 5.417648 20 O 3.088738 4.551870 3.956173 4.020858 4.911156 21 C 4.271432 4.262663 4.789437 4.991705 5.785705 22 H 5.142792 5.134960 5.704695 5.762800 6.732838 23 H 4.486506 4.474578 5.200952 5.585949 6.097631 16 17 18 19 20 16 C 0.000000 17 H 1.098238 0.000000 18 H 1.098704 1.746587 0.000000 19 O 3.957013 4.029372 4.911542 0.000000 20 O 4.387856 4.655315 5.418092 2.296376 0.000000 21 C 4.791596 5.004656 5.784491 1.422562 1.422511 22 H 5.707860 5.777698 6.733785 2.075197 2.075044 23 H 5.200878 5.595082 6.092024 2.067448 2.067471 21 22 23 21 C 0.000000 22 H 1.102436 0.000000 23 H 1.096250 1.801910 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.800875 0.703447 1.471583 2 6 0 -1.093598 1.365887 0.292669 3 6 0 -1.096656 -1.365952 0.289159 4 6 0 -0.804515 -0.707252 1.470515 5 1 0 -0.356002 1.242124 2.304759 6 1 0 -0.363710 -1.249599 2.303434 7 6 0 0.752861 0.689713 -0.909140 8 1 0 0.435837 1.338990 -1.713467 9 6 0 0.752252 -0.693456 -0.906065 10 1 0 0.442030 -1.345529 -1.710871 11 1 0 -0.960978 -2.445268 0.239537 12 1 0 -0.952967 2.444575 0.243883 13 6 0 -2.081999 -0.776727 -0.699238 14 1 0 -1.885101 -1.165107 -1.707640 15 1 0 -3.085405 -1.140645 -0.438920 16 6 0 -2.085501 0.781080 -0.692264 17 1 0 -1.900614 1.180013 -1.698641 18 1 0 -3.087969 1.137756 -0.418419 19 8 0 1.815773 1.148713 -0.141938 20 8 0 1.816490 -1.147659 -0.137538 21 6 0 2.539892 0.001537 0.286223 22 1 0 3.544424 0.000874 -0.167959 23 1 0 2.621177 0.003710 1.379454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9384421 1.0005047 0.9312910 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9121431402 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000413 -0.001057 -0.000234 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490391775 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055501 -0.000149095 0.000049252 2 6 -0.000114794 0.000112097 -0.000328089 3 6 -0.000273426 0.000032312 -0.000227275 4 6 0.000031060 0.000060063 -0.000061883 5 1 -0.000031490 -0.000020844 -0.000005555 6 1 -0.000041090 0.000025384 -0.000017697 7 6 0.001108167 -0.000094595 -0.000273841 8 1 -0.000116922 -0.000015722 0.000089613 9 6 0.000386782 -0.000012675 -0.000503195 10 1 0.000203302 -0.000048621 0.000111540 11 1 -0.000055457 -0.000011236 -0.000037519 12 1 -0.000006047 0.000020068 0.000008770 13 6 -0.000074533 -0.000066877 -0.000109883 14 1 0.000017007 0.000002306 0.000018610 15 1 0.000026950 0.000013682 0.000039631 16 6 -0.000168249 -0.000057423 0.000128866 17 1 -0.000038305 0.000081246 -0.000061749 18 1 -0.000002292 -0.000047023 0.000058908 19 8 -0.000387945 -0.000225739 0.000459779 20 8 -0.000447894 0.000366406 0.000789720 21 6 -0.000243926 0.000057743 0.000636860 22 1 0.000142511 -0.000013932 -0.000377003 23 1 0.000031088 -0.000007524 -0.000387861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108167 RMS 0.000250915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806837 RMS 0.000102301 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02831 -0.00012 0.00044 0.00309 0.00393 Eigenvalues --- 0.00763 0.01042 0.01195 0.01222 0.01254 Eigenvalues --- 0.01568 0.01697 0.01916 0.02054 0.02809 Eigenvalues --- 0.03011 0.03273 0.03476 0.03542 0.03836 Eigenvalues --- 0.04010 0.05171 0.05512 0.05984 0.06250 Eigenvalues --- 0.06463 0.06898 0.07493 0.07902 0.08361 Eigenvalues --- 0.09074 0.09657 0.09885 0.10954 0.11550 Eigenvalues --- 0.11656 0.12048 0.13467 0.15967 0.18120 Eigenvalues --- 0.22156 0.23402 0.24443 0.25875 0.26665 Eigenvalues --- 0.27482 0.28962 0.29724 0.29933 0.30305 Eigenvalues --- 0.31569 0.32692 0.32946 0.33612 0.34688 Eigenvalues --- 0.35091 0.35133 0.35978 0.36062 0.37516 Eigenvalues --- 0.42426 0.45059 0.47136 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.50142 -0.47264 0.22199 -0.20089 -0.19077 R5 D63 D72 R10 D65 1 -0.18544 0.17675 0.16980 -0.16185 -0.14601 RFO step: Lambda0=3.890517212D-06 Lambda=-4.80018126D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05135800 RMS(Int)= 0.02530523 Iteration 2 RMS(Cart)= 0.03323703 RMS(Int)= 0.00348332 Iteration 3 RMS(Cart)= 0.00170184 RMS(Int)= 0.00312344 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00312344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61463 -0.00002 0.00000 -0.00005 -0.00059 2.61404 R2 2.66585 0.00011 0.00000 0.00052 -0.00047 2.66538 R3 2.05474 0.00002 0.00000 -0.00089 -0.00089 2.05385 R4 4.35497 -0.00022 0.00000 -0.03468 -0.03442 4.32055 R5 4.76738 -0.00013 0.00000 0.00989 0.00972 4.77710 R6 2.05774 -0.00002 0.00000 0.00021 0.00021 2.05795 R7 2.86340 -0.00015 0.00000 -0.00069 -0.00044 2.86295 R8 2.61496 -0.00003 0.00000 -0.00265 -0.00306 2.61190 R9 4.35018 -0.00028 0.00000 -0.00192 -0.00188 4.34830 R10 4.76874 -0.00021 0.00000 -0.02171 -0.02184 4.74690 R11 2.05780 0.00000 0.00000 0.00018 0.00018 2.05799 R12 2.86280 0.00001 0.00000 -0.00069 0.00032 2.86312 R13 2.05468 0.00002 0.00000 -0.00068 -0.00068 2.05401 R14 2.04318 -0.00007 0.00000 0.00130 0.00132 2.04450 R15 2.61382 0.00011 0.00000 -0.00035 -0.00101 2.61281 R16 2.62465 0.00060 0.00000 0.00807 0.00854 2.63319 R17 4.42555 -0.00007 0.00000 0.05368 0.05341 4.47896 R18 2.04331 0.00003 0.00000 0.00139 0.00136 2.04467 R19 2.62498 0.00081 0.00000 0.00329 0.00315 2.62813 R20 2.07568 -0.00002 0.00000 0.00023 0.00023 2.07590 R21 2.07614 0.00004 0.00000 0.00034 0.00034 2.07648 R22 2.94387 0.00003 0.00000 -0.00015 0.00199 2.94586 R23 2.07537 0.00002 0.00000 0.00026 0.00005 2.07542 R24 2.07625 0.00003 0.00000 0.00008 0.00008 2.07633 R25 2.68825 0.00014 0.00000 -0.00520 -0.00531 2.68294 R26 2.68816 0.00008 0.00000 -0.00309 -0.00377 2.68438 R27 2.08330 0.00004 0.00000 0.00918 0.00918 2.09248 R28 2.07161 -0.00039 0.00000 -0.00637 -0.00637 2.06524 A1 2.06870 -0.00003 0.00000 -0.00121 -0.00079 2.06791 A2 2.09702 0.00000 0.00000 0.00076 0.00058 2.09760 A3 2.09099 0.00003 0.00000 -0.00022 -0.00051 2.09048 A4 1.70556 -0.00001 0.00000 -0.01287 -0.01265 1.69291 A5 2.14623 -0.00002 0.00000 -0.01353 -0.01343 2.13280 A6 2.07731 -0.00002 0.00000 -0.00258 -0.00312 2.07420 A7 2.10315 0.00001 0.00000 0.00251 0.00245 2.10560 A8 1.73535 0.00002 0.00000 0.00379 0.00400 1.73935 A9 1.64313 -0.00001 0.00000 0.01140 0.01100 1.65413 A10 1.46725 0.00000 0.00000 0.00385 0.00410 1.47135 A11 1.44632 0.00002 0.00000 0.01166 0.01156 1.45789 A12 2.02389 0.00002 0.00000 -0.00062 -0.00004 2.02385 A13 1.70584 -0.00001 0.00000 -0.02202 -0.02183 1.68401 A14 2.14604 0.00002 0.00000 -0.02048 -0.02041 2.12564 A15 2.07648 0.00001 0.00000 -0.00069 -0.00153 2.07495 A16 2.10502 -0.00004 0.00000 0.00583 0.00544 2.11046 A17 1.73739 -0.00002 0.00000 0.00184 0.00197 1.73936 A18 1.64088 0.00001 0.00000 0.00701 0.00659 1.64747 A19 1.46654 -0.00001 0.00000 -0.00330 -0.00317 1.46337 A20 1.44682 -0.00001 0.00000 0.01055 0.01065 1.45747 A21 2.02285 0.00004 0.00000 0.00076 0.00191 2.02476 A22 2.06827 0.00003 0.00000 0.00167 0.00221 2.07048 A23 2.09114 0.00001 0.00000 -0.00052 -0.00086 2.09028 A24 2.09687 -0.00004 0.00000 -0.00093 -0.00120 2.09567 A25 1.86700 0.00003 0.00000 0.00726 0.00739 1.87440 A26 1.80096 0.00001 0.00000 -0.03719 -0.03445 1.76651 A27 2.21684 0.00004 0.00000 -0.00209 -0.00123 2.21562 A28 2.02290 -0.00001 0.00000 0.01201 0.01531 2.03821 A29 1.90666 -0.00008 0.00000 -0.00731 -0.01263 1.89403 A30 0.91581 0.00000 0.00000 -0.00676 -0.00676 0.90905 A31 1.82044 -0.00007 0.00000 -0.01979 -0.02006 1.80038 A32 1.86883 0.00000 0.00000 -0.00457 -0.00441 1.86442 A33 1.80551 -0.00005 0.00000 -0.03961 -0.03626 1.76925 A34 2.21621 -0.00007 0.00000 0.00516 0.00633 2.22254 A35 1.90485 0.00002 0.00000 0.00008 -0.00644 1.89841 A36 2.02019 0.00008 0.00000 0.02512 0.02774 2.04793 A37 1.92289 0.00001 0.00000 -0.00147 -0.00134 1.92155 A38 1.88663 -0.00002 0.00000 0.00100 0.00112 1.88776 A39 1.96870 0.00000 0.00000 0.00058 0.00015 1.96885 A40 1.83809 0.00000 0.00000 -0.00073 -0.00080 1.83729 A41 1.93702 0.00000 0.00000 -0.00047 -0.00019 1.93684 A42 1.90511 0.00001 0.00000 0.00108 0.00105 1.90617 A43 1.96859 0.00004 0.00000 -0.00028 -0.00059 1.96799 A44 1.92330 0.00003 0.00000 -0.00166 -0.00187 1.92143 A45 1.88596 -0.00005 0.00000 0.00084 0.00089 1.88685 A46 1.93774 -0.00005 0.00000 -0.00120 -0.00062 1.93712 A47 1.90477 0.00002 0.00000 0.00166 0.00174 1.90650 A48 1.83804 0.00002 0.00000 0.00083 0.00064 1.83869 A49 1.77054 -0.00004 0.00000 -0.00672 -0.00669 1.76385 A50 1.86430 0.00002 0.00000 -0.01168 -0.03403 1.83026 A51 1.86531 -0.00011 0.00000 -0.01499 -0.03806 1.82726 A52 1.87859 0.00015 0.00000 -0.00495 -0.02327 1.85532 A53 1.91804 -0.00016 0.00000 0.00494 0.00873 1.92677 A54 1.91378 -0.00003 0.00000 -0.00432 0.00090 1.91468 A55 1.91789 -0.00015 0.00000 0.00589 0.00999 1.92787 A56 1.91387 0.00000 0.00000 -0.00725 -0.00231 1.91156 A57 1.92121 0.00019 0.00000 0.00542 0.00515 1.92636 D1 -1.14967 0.00003 0.00000 -0.00891 -0.00834 -1.15801 D2 -1.19635 0.00000 0.00000 -0.01109 -0.01073 -1.20707 D3 -2.98791 0.00002 0.00000 -0.00475 -0.00447 -2.99238 D4 0.58640 0.00001 0.00000 -0.00279 -0.00261 0.58379 D5 1.74636 0.00001 0.00000 -0.01202 -0.01170 1.73466 D6 1.69968 -0.00003 0.00000 -0.01420 -0.01408 1.68560 D7 -0.09189 0.00000 0.00000 -0.00786 -0.00783 -0.09971 D8 -2.80076 -0.00001 0.00000 -0.00590 -0.00596 -2.80672 D9 0.00347 -0.00001 0.00000 -0.00319 -0.00308 0.00039 D10 2.89837 -0.00003 0.00000 -0.00236 -0.00258 2.89580 D11 -2.89342 0.00002 0.00000 -0.00024 0.00011 -2.89332 D12 0.00148 0.00000 0.00000 0.00060 0.00061 0.00209 D13 0.99030 0.00000 0.00000 -0.00224 -0.00316 0.98714 D14 -1.01994 0.00007 0.00000 0.01967 0.02319 -0.99675 D15 3.10654 -0.00002 0.00000 -0.00751 -0.00887 3.09766 D16 1.09630 0.00005 0.00000 0.01439 0.01747 1.11377 D17 -1.13130 0.00000 0.00000 -0.00496 -0.00570 -1.13700 D18 -3.14154 0.00007 0.00000 0.01695 0.02065 -3.12089 D19 2.43184 0.00002 0.00000 0.00950 0.00942 2.44125 D20 -1.74075 -0.00001 0.00000 0.00541 0.00491 -1.73584 D21 0.30415 0.00001 0.00000 0.00192 0.00208 0.30622 D22 -0.56225 -0.00001 0.00000 -0.00282 -0.00282 -0.56507 D23 -2.73860 0.00001 0.00000 0.00023 -0.00015 -2.73875 D24 1.54486 0.00001 0.00000 -0.00034 -0.00041 1.54445 D25 1.20892 -0.00003 0.00000 -0.01045 -0.01045 1.19847 D26 -0.96744 -0.00001 0.00000 -0.00740 -0.00777 -0.97521 D27 -2.96716 -0.00002 0.00000 -0.00797 -0.00804 -2.97520 D28 1.60634 -0.00002 0.00000 -0.01095 -0.01086 1.59548 D29 -0.57001 0.00000 0.00000 -0.00789 -0.00818 -0.57819 D30 -2.56973 0.00000 0.00000 -0.00847 -0.00845 -2.57818 D31 2.99943 -0.00001 0.00000 -0.00042 -0.00026 2.99917 D32 0.82308 0.00001 0.00000 0.00264 0.00242 0.82550 D33 -1.17664 0.00000 0.00000 0.00206 0.00215 -1.17449 D34 1.14704 0.00002 0.00000 0.01052 0.00985 1.15689 D35 -1.74703 0.00003 0.00000 0.00962 0.00930 -1.73773 D36 1.19782 -0.00001 0.00000 0.01870 0.01831 1.21613 D37 -1.69625 0.00000 0.00000 0.01780 0.01776 -1.67849 D38 2.98761 -0.00001 0.00000 -0.00099 -0.00149 2.98612 D39 0.09354 0.00000 0.00000 -0.00189 -0.00205 0.09150 D40 -0.58697 0.00002 0.00000 0.01453 0.01443 -0.57254 D41 2.80215 0.00003 0.00000 0.01363 0.01388 2.81603 D42 -0.99754 -0.00001 0.00000 -0.01656 -0.01586 -1.01339 D43 1.01346 -0.00001 0.00000 -0.03625 -0.04049 0.97296 D44 -3.11351 -0.00001 0.00000 -0.01017 -0.00880 -3.12231 D45 -1.10251 -0.00001 0.00000 -0.02986 -0.03344 -1.13595 D46 1.12557 -0.00005 0.00000 -0.01283 -0.01260 1.11296 D47 3.13656 -0.00006 0.00000 -0.03252 -0.03724 3.09932 D48 2.72461 0.00000 0.00000 -0.02038 -0.02045 2.70416 D49 -1.55864 -0.00001 0.00000 -0.02147 -0.02149 -1.58014 D50 0.54943 -0.00001 0.00000 -0.01907 -0.01930 0.53013 D51 0.95415 0.00001 0.00000 0.00010 0.00016 0.95431 D52 2.95408 0.00001 0.00000 -0.00099 -0.00088 2.95321 D53 -1.22103 0.00001 0.00000 0.00142 0.00132 -1.21971 D54 0.55545 -0.00001 0.00000 -0.00416 -0.00431 0.55115 D55 2.55539 -0.00001 0.00000 -0.00525 -0.00535 2.55004 D56 -1.61972 -0.00001 0.00000 -0.00284 -0.00315 -1.62288 D57 -0.83731 0.00003 0.00000 -0.00570 -0.00581 -0.84313 D58 1.16262 0.00002 0.00000 -0.00680 -0.00685 1.15577 D59 -3.01249 0.00002 0.00000 -0.00439 -0.00466 -3.01715 D60 1.28642 0.00006 0.00000 0.03661 0.03647 1.32289 D61 -2.45568 -0.00007 0.00000 0.04005 0.03598 -2.41970 D62 0.00411 0.00001 0.00000 0.01042 0.01063 0.01474 D63 1.78128 0.00000 0.00000 -0.00570 -0.00494 1.77634 D64 -1.93939 0.00007 0.00000 0.05844 0.05729 -1.88210 D65 -1.76780 -0.00010 0.00000 -0.02378 -0.02409 -1.79189 D66 0.00938 -0.00011 0.00000 -0.03990 -0.03966 -0.03029 D67 2.57189 -0.00004 0.00000 0.02424 0.02257 2.59446 D68 1.94229 0.00001 0.00000 -0.03234 -0.03117 1.91112 D69 -2.56372 0.00000 0.00000 -0.04847 -0.04674 -2.61046 D70 -0.00121 0.00006 0.00000 0.01568 0.01549 0.01429 D71 2.04008 0.00000 0.00000 0.19480 0.19265 2.23273 D72 -2.58486 0.00006 0.00000 0.20423 0.20372 -2.38115 D73 0.05848 -0.00001 0.00000 0.20750 0.20517 0.26365 D74 -0.43159 0.00002 0.00000 -0.00269 -0.00299 -0.43458 D75 0.32675 0.00004 0.00000 -0.02017 -0.01971 0.30704 D76 -2.04172 -0.00006 0.00000 -0.20789 -0.20484 -2.24656 D77 -0.05660 -0.00009 0.00000 -0.23224 -0.22922 -0.28581 D78 2.57821 -0.00008 0.00000 -0.18234 -0.18054 2.39768 D79 0.00907 -0.00001 0.00000 0.01250 0.01257 0.02164 D80 2.17751 0.00002 0.00000 0.00917 0.00918 2.18669 D81 -2.08727 0.00002 0.00000 0.01048 0.01064 -2.07663 D82 -2.15835 -0.00002 0.00000 0.01437 0.01435 -2.14400 D83 0.01009 0.00001 0.00000 0.01104 0.01097 0.02106 D84 2.02849 0.00001 0.00000 0.01235 0.01243 2.04092 D85 2.10656 -0.00003 0.00000 0.01489 0.01481 2.12138 D86 -2.00818 0.00000 0.00000 0.01156 0.01143 -1.99675 D87 0.01023 0.00000 0.00000 0.01287 0.01288 0.02311 D88 0.62923 -0.00001 0.00000 0.00171 0.00200 0.63123 D89 -1.56470 -0.00005 0.00000 0.00418 0.00459 -1.56011 D90 2.65915 -0.00005 0.00000 0.00234 0.00248 2.66163 D91 -0.09246 -0.00006 0.00000 -0.34778 -0.34647 -0.43893 D92 1.99576 -0.00024 0.00000 -0.34080 -0.34343 1.65233 D93 -2.17342 -0.00013 0.00000 -0.33371 -0.33081 -2.50423 D94 0.09180 0.00009 0.00000 0.35715 0.35516 0.44696 D95 -1.99652 0.00028 0.00000 0.35077 0.35294 -1.64358 D96 2.17270 0.00014 0.00000 0.34495 0.34161 2.51431 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.614689 0.001800 NO RMS Displacement 0.081838 0.001200 NO Predicted change in Energy=-4.734756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784950 -0.702455 1.530617 2 6 0 1.105322 -1.364078 0.358820 3 6 0 1.119832 1.368274 0.361065 4 6 0 0.793049 0.707978 1.530501 5 1 0 0.314958 -1.239436 2.350376 6 1 0 0.330874 1.250293 2.351302 7 6 0 -0.713265 -0.686357 -0.849804 8 1 0 -0.408869 -1.329063 -1.665148 9 6 0 -0.723690 0.696213 -0.840791 10 1 0 -0.406390 1.360118 -1.634048 11 1 0 0.986471 2.447987 0.311658 12 1 0 0.965626 -2.442979 0.309627 13 6 0 2.116506 0.776571 -0.614666 14 1 0 1.929084 1.162186 -1.626063 15 1 0 3.117206 1.142592 -0.346249 16 6 0 2.120363 -0.782266 -0.603696 17 1 0 1.956222 -1.183166 -1.612915 18 1 0 3.116135 -1.139690 -0.307174 19 8 0 -1.757183 -1.142085 -0.047195 20 8 0 -1.759189 1.130593 -0.020286 21 6 0 -2.591116 -0.009060 0.143883 22 1 0 -3.409194 -0.001792 -0.602301 23 1 0 -3.000470 -0.019537 1.157145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383290 0.000000 3 C 2.401649 2.732392 0.000000 4 C 1.410456 2.400785 1.382157 0.000000 5 H 1.086851 2.146277 3.377178 2.166376 0.000000 6 H 2.166318 3.377083 2.144159 1.086934 2.489780 7 C 2.812706 2.286336 3.007983 3.143088 3.406507 8 H 3.468539 2.527933 3.703795 3.975716 4.081224 9 C 3.139402 3.004854 2.301022 2.814900 3.874154 10 H 3.960885 3.698384 2.511951 3.446493 4.811825 11 H 3.384045 3.814209 1.089039 2.133219 4.266660 12 H 2.133749 1.089019 3.814719 3.383615 2.456937 13 C 2.926226 2.559794 1.515098 2.521505 4.012646 14 H 3.840645 3.316678 2.155467 3.385377 4.917850 15 H 3.516567 3.290622 2.130898 3.018739 4.560530 16 C 2.518927 1.515009 2.560596 2.921881 3.492139 17 H 3.388916 2.155110 3.332565 3.848436 4.290057 18 H 3.000512 2.130086 3.274394 3.491082 3.862526 19 O 3.024104 2.899666 3.840026 3.523569 3.170425 20 O 3.498287 3.817398 2.913878 3.016200 3.941974 21 C 3.715057 3.942831 3.964260 3.726852 3.850675 22 H 4.757217 4.812528 4.828792 4.765654 4.911147 23 H 3.864617 4.393477 4.420029 3.880652 3.728809 6 7 8 9 10 6 H 0.000000 7 C 3.884317 0.000000 8 H 4.830339 1.081903 0.000000 9 C 3.407135 1.382639 2.209167 0.000000 10 H 4.054459 2.212979 2.689362 1.081993 0.000000 11 H 2.454470 3.749961 4.485627 2.705828 2.628554 12 H 4.267506 2.692336 2.651374 3.745901 4.485962 13 C 3.494261 3.194221 3.451771 2.850316 2.782925 14 H 4.287361 3.316881 3.416705 2.805530 2.343860 15 H 3.879694 4.274475 4.503530 3.898245 3.757855 16 C 4.008189 2.845912 2.796906 3.214149 3.469282 17 H 4.927321 2.820518 2.370163 3.363060 3.471408 18 H 4.531797 3.894132 3.782276 4.289469 4.518608 19 O 3.979477 1.393425 2.114399 2.253273 3.256342 20 O 3.163404 2.254631 3.252513 1.390745 2.118248 21 C 3.872557 2.229903 3.126851 2.225818 3.131887 22 H 4.927433 2.792475 3.448658 2.784963 3.454871 23 H 3.759832 3.115092 4.049271 3.112518 4.052587 11 12 13 14 15 11 H 0.000000 12 H 4.891011 0.000000 13 C 2.220065 3.541800 0.000000 14 H 2.509297 4.203851 1.098521 0.000000 15 H 2.583976 4.232705 1.098827 1.746408 0.000000 16 C 3.543744 2.219357 1.558880 2.205156 2.182900 17 H 4.222520 2.502914 2.205166 2.345545 2.891622 18 H 4.217802 2.589149 2.183087 2.906405 2.282617 19 O 4.532662 3.038641 4.359900 4.625046 5.391553 20 O 3.063391 4.505982 3.936957 4.022795 4.887293 21 C 4.343311 4.312985 4.832630 4.993669 5.843926 22 H 5.114548 5.092156 5.580265 5.558790 6.630918 23 H 4.764370 4.724540 5.473257 5.783011 6.405989 16 17 18 19 20 16 C 0.000000 17 H 1.098264 0.000000 18 H 1.098744 1.747068 0.000000 19 O 3.933768 4.030204 4.880248 0.000000 20 O 4.364668 4.657706 5.385654 2.272837 0.000000 21 C 4.832676 5.014294 5.835622 1.419753 1.420515 22 H 5.584366 5.586114 6.630371 2.082678 2.084119 23 H 5.468570 5.796211 6.388414 2.063083 2.061534 21 22 23 21 C 0.000000 22 H 1.107292 0.000000 23 H 1.092878 1.806383 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.798101 0.685933 1.470088 2 6 0 -1.090452 1.362956 0.299762 3 6 0 -1.112922 -1.369157 0.267835 4 6 0 -0.810279 -0.724359 1.452319 5 1 0 -0.344877 1.211280 2.306654 6 1 0 -0.368020 -1.278208 2.276383 7 6 0 0.752557 0.694416 -0.876548 8 1 0 0.468206 1.348081 -1.690416 9 6 0 0.758776 -0.688186 -0.884435 10 1 0 0.457249 -1.341258 -1.692697 11 1 0 -0.981623 -2.448597 0.208025 12 1 0 -0.946575 2.441933 0.267048 13 6 0 -2.085962 -0.762320 -0.722348 14 1 0 -1.877244 -1.136036 -1.734040 15 1 0 -3.093433 -1.128446 -0.480738 16 6 0 -2.085548 0.796268 -0.692156 17 1 0 -1.897875 1.209050 -1.692443 18 1 0 -3.086620 1.153166 -0.413378 19 8 0 1.779708 1.136908 -0.045408 20 8 0 1.774535 -1.135923 -0.046619 21 6 0 2.605907 -0.001022 0.150060 22 1 0 3.440330 -0.001689 -0.577836 23 1 0 2.992687 -0.004329 1.172201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9682899 1.0033772 0.9297833 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2702329211 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005072 -0.001768 0.001143 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490225627 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507613 -0.000024369 0.000242279 2 6 -0.000170070 -0.000074715 -0.000205004 3 6 -0.000086176 -0.000009393 -0.000529435 4 6 0.000583999 -0.000047653 0.000767645 5 1 -0.000052410 -0.000017307 -0.000050287 6 1 -0.000033393 -0.000024930 -0.000021315 7 6 0.001285256 -0.001560568 -0.000695856 8 1 0.000547870 -0.000288281 0.000120057 9 6 0.003951649 0.001983650 -0.000620429 10 1 -0.000628192 0.000057019 0.000139911 11 1 0.000153946 -0.000036051 -0.000160926 12 1 -0.000037397 0.000037958 -0.000210669 13 6 -0.000155800 -0.000378735 0.000057888 14 1 -0.000041882 -0.000051778 0.000064232 15 1 -0.000087889 -0.000062723 0.000076261 16 6 -0.000337401 0.000532507 -0.000014324 17 1 0.000002659 0.000189074 0.000004673 18 1 -0.000069351 0.000049565 0.000134157 19 8 -0.004467375 -0.001241492 -0.000385203 20 8 -0.004782200 0.001101142 -0.001193257 21 6 0.001106594 -0.000170317 0.002430254 22 1 0.001996052 0.000150034 -0.000127582 23 1 0.000813898 -0.000112638 0.000176930 ------------------------------------------------------------------- Cartesian Forces: Max 0.004782200 RMS 0.001121202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002565343 RMS 0.000478357 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 --- -0.02829 0.00043 0.00195 0.00316 0.00394 Eigenvalues --- 0.00764 0.01042 0.01195 0.01222 0.01254 Eigenvalues --- 0.01568 0.01697 0.01916 0.02054 0.02808 Eigenvalues --- 0.03009 0.03273 0.03476 0.03541 0.03836 Eigenvalues --- 0.04010 0.05172 0.05514 0.05982 0.06248 Eigenvalues --- 0.06470 0.06905 0.07496 0.07906 0.08365 Eigenvalues --- 0.09075 0.09554 0.09839 0.10946 0.11550 Eigenvalues --- 0.11646 0.11990 0.13457 0.15939 0.18109 Eigenvalues --- 0.22018 0.22929 0.24436 0.25421 0.26644 Eigenvalues --- 0.27425 0.28704 0.28825 0.29901 0.30304 Eigenvalues --- 0.31564 0.32695 0.32920 0.33639 0.34676 Eigenvalues --- 0.35090 0.35132 0.35978 0.36060 0.37167 Eigenvalues --- 0.42106 0.45055 0.47140 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 0.49996 0.47406 -0.22099 0.20024 0.19585 R5 D63 D72 R10 D65 1 0.18571 -0.17808 -0.17540 0.16269 0.14585 RFO step: Lambda0=1.437840293D-05 Lambda=-1.04858991D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04186261 RMS(Int)= 0.00251906 Iteration 2 RMS(Cart)= 0.00304317 RMS(Int)= 0.00091511 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00091510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61404 0.00020 0.00000 -0.00058 -0.00076 2.61328 R2 2.66538 0.00023 0.00000 0.00290 0.00258 2.66795 R3 2.05385 -0.00001 0.00000 0.00049 0.00049 2.05434 R4 4.32055 0.00007 0.00000 0.02970 0.02979 4.35034 R5 4.77710 0.00003 0.00000 -0.00563 -0.00570 4.77140 R6 2.05795 -0.00002 0.00000 -0.00025 -0.00025 2.05770 R7 2.86295 -0.00015 0.00000 -0.00051 -0.00046 2.86249 R8 2.61190 0.00059 0.00000 0.00135 0.00122 2.61312 R9 4.34830 0.00007 0.00000 0.00537 0.00542 4.35372 R10 4.74690 0.00017 0.00000 0.01573 0.01569 4.76259 R11 2.05799 -0.00005 0.00000 -0.00020 -0.00020 2.05778 R12 2.86312 -0.00026 0.00000 -0.00137 -0.00107 2.86205 R13 2.05401 -0.00001 0.00000 0.00034 0.00034 2.05434 R14 2.04450 -0.00001 0.00000 -0.00089 -0.00087 2.04364 R15 2.61281 0.00207 0.00000 0.00159 0.00137 2.61418 R16 2.63319 0.00257 0.00000 -0.00020 -0.00007 2.63312 R17 4.47896 -0.00026 0.00000 -0.02930 -0.02937 4.44959 R18 2.04467 -0.00042 0.00000 -0.00114 -0.00115 2.04352 R19 2.62813 0.00240 0.00000 0.00443 0.00435 2.63248 R20 2.07590 -0.00007 0.00000 -0.00029 -0.00029 2.07561 R21 2.07648 -0.00008 0.00000 -0.00022 -0.00022 2.07627 R22 2.94586 -0.00029 0.00000 -0.00333 -0.00269 2.94317 R23 2.07542 -0.00011 0.00000 0.00003 -0.00004 2.07538 R24 2.07633 -0.00004 0.00000 0.00004 0.00004 2.07637 R25 2.68294 -0.00067 0.00000 0.00241 0.00242 2.68536 R26 2.68438 -0.00059 0.00000 0.00092 0.00074 2.68513 R27 2.09248 -0.00139 0.00000 -0.00669 -0.00669 2.08579 R28 2.06524 -0.00014 0.00000 0.00239 0.00239 2.06763 A1 2.06791 0.00009 0.00000 0.00080 0.00092 2.06883 A2 2.09760 -0.00007 0.00000 -0.00059 -0.00064 2.09696 A3 2.09048 -0.00001 0.00000 -0.00022 -0.00030 2.09018 A4 1.69291 0.00031 0.00000 0.00612 0.00620 1.69911 A5 2.13280 0.00032 0.00000 0.00655 0.00656 2.13936 A6 2.07420 0.00012 0.00000 0.00319 0.00303 2.07723 A7 2.10560 -0.00026 0.00000 -0.00159 -0.00160 2.10401 A8 1.73935 -0.00013 0.00000 -0.00340 -0.00334 1.73601 A9 1.65413 -0.00005 0.00000 -0.00751 -0.00764 1.64649 A10 1.47135 -0.00010 0.00000 -0.00410 -0.00402 1.46733 A11 1.45789 -0.00005 0.00000 -0.00709 -0.00710 1.45078 A12 2.02385 0.00008 0.00000 0.00025 0.00040 2.02424 A13 1.68401 0.00033 0.00000 0.01273 0.01279 1.69680 A14 2.12564 0.00022 0.00000 0.01151 0.01153 2.13717 A15 2.07495 0.00016 0.00000 0.00240 0.00214 2.07710 A16 2.11046 -0.00032 0.00000 -0.00262 -0.00272 2.10774 A17 1.73936 -0.00008 0.00000 -0.00164 -0.00161 1.73774 A18 1.64747 -0.00010 0.00000 -0.00590 -0.00604 1.64143 A19 1.46337 -0.00010 0.00000 0.00080 0.00082 1.46419 A20 1.45747 0.00008 0.00000 -0.00763 -0.00760 1.44987 A21 2.02476 0.00009 0.00000 -0.00210 -0.00175 2.02301 A22 2.07048 -0.00006 0.00000 -0.00134 -0.00117 2.06931 A23 2.09028 0.00002 0.00000 0.00006 -0.00005 2.09023 A24 2.09567 0.00003 0.00000 0.00057 0.00049 2.09616 A25 1.87440 -0.00018 0.00000 -0.00559 -0.00555 1.86885 A26 1.76651 0.00056 0.00000 0.01674 0.01750 1.78401 A27 2.21562 -0.00017 0.00000 0.00339 0.00359 2.21921 A28 2.03821 0.00010 0.00000 -0.00962 -0.00865 2.02956 A29 1.89403 -0.00008 0.00000 0.01045 0.00890 1.90293 A30 0.90905 -0.00003 0.00000 0.00395 0.00394 0.91299 A31 1.80038 -0.00001 0.00000 0.01478 0.01465 1.81504 A32 1.86442 -0.00016 0.00000 0.00328 0.00332 1.86774 A33 1.76925 0.00086 0.00000 0.01948 0.02038 1.78962 A34 2.22254 0.00018 0.00000 -0.00246 -0.00211 2.22043 A35 1.89841 -0.00045 0.00000 0.00582 0.00387 1.90228 A36 2.04793 -0.00011 0.00000 -0.01820 -0.01738 2.03055 A37 1.92155 -0.00004 0.00000 0.00066 0.00070 1.92225 A38 1.88776 -0.00015 0.00000 -0.00136 -0.00131 1.88644 A39 1.96885 0.00026 0.00000 0.00081 0.00067 1.96952 A40 1.83729 0.00008 0.00000 0.00054 0.00052 1.83781 A41 1.93684 -0.00005 0.00000 -0.00008 0.00001 1.93685 A42 1.90617 -0.00012 0.00000 -0.00065 -0.00065 1.90551 A43 1.96799 0.00017 0.00000 0.00155 0.00147 1.96946 A44 1.92143 0.00000 0.00000 0.00212 0.00203 1.92346 A45 1.88685 -0.00009 0.00000 -0.00202 -0.00201 1.88483 A46 1.93712 0.00000 0.00000 -0.00041 -0.00023 1.93689 A47 1.90650 -0.00009 0.00000 -0.00127 -0.00124 1.90526 A48 1.83869 -0.00001 0.00000 -0.00018 -0.00023 1.83845 A49 1.76385 0.00008 0.00000 0.00221 0.00222 1.76607 A50 1.83026 -0.00061 0.00000 0.02817 0.02161 1.85187 A51 1.82726 -0.00030 0.00000 0.03202 0.02512 1.85237 A52 1.85532 0.00208 0.00000 0.02523 0.01995 1.87527 A53 1.92677 -0.00125 0.00000 -0.01252 -0.01127 1.91550 A54 1.91468 -0.00033 0.00000 -0.00255 -0.00122 1.91345 A55 1.92787 -0.00147 0.00000 -0.01433 -0.01298 1.91490 A56 1.91156 -0.00017 0.00000 0.00097 0.00221 1.91377 A57 1.92636 0.00116 0.00000 0.00389 0.00378 1.93014 D1 -1.15801 -0.00005 0.00000 0.00364 0.00382 -1.15419 D2 -1.20707 0.00006 0.00000 0.00446 0.00455 -1.20252 D3 -2.99238 -0.00011 0.00000 0.00306 0.00314 -2.98924 D4 0.58379 0.00003 0.00000 -0.00180 -0.00174 0.58205 D5 1.73466 -0.00004 0.00000 0.00357 0.00367 1.73833 D6 1.68560 0.00007 0.00000 0.00438 0.00440 1.69000 D7 -0.09971 -0.00010 0.00000 0.00298 0.00299 -0.09672 D8 -2.80672 0.00004 0.00000 -0.00188 -0.00189 -2.80862 D9 0.00039 0.00007 0.00000 0.00307 0.00310 0.00349 D10 2.89580 0.00001 0.00000 -0.00003 -0.00009 2.89570 D11 -2.89332 0.00007 0.00000 0.00320 0.00330 -2.89002 D12 0.00209 0.00001 0.00000 0.00010 0.00011 0.00219 D13 0.98714 0.00000 0.00000 0.00264 0.00234 0.98948 D14 -0.99675 -0.00009 0.00000 -0.01412 -0.01308 -1.00983 D15 3.09766 0.00017 0.00000 0.00679 0.00636 3.10402 D16 1.11377 0.00008 0.00000 -0.00997 -0.00906 1.10471 D17 -1.13700 0.00022 0.00000 0.00467 0.00441 -1.13259 D18 -3.12089 0.00013 0.00000 -0.01209 -0.01100 -3.13190 D19 2.44125 -0.00026 0.00000 -0.00561 -0.00560 2.43565 D20 -1.73584 -0.00011 0.00000 -0.00283 -0.00296 -1.73880 D21 0.30622 0.00000 0.00000 -0.00064 -0.00058 0.30565 D22 -0.56507 -0.00014 0.00000 0.00242 0.00242 -0.56265 D23 -2.73875 -0.00026 0.00000 0.00022 0.00008 -2.73866 D24 1.54445 -0.00020 0.00000 0.00043 0.00040 1.54486 D25 1.19847 0.00015 0.00000 0.00467 0.00468 1.20315 D26 -0.97521 0.00002 0.00000 0.00246 0.00235 -0.97286 D27 -2.97520 0.00008 0.00000 0.00267 0.00267 -2.97253 D28 1.59548 0.00014 0.00000 0.00529 0.00531 1.60080 D29 -0.57819 0.00001 0.00000 0.00309 0.00298 -0.57521 D30 -2.57818 0.00007 0.00000 0.00330 0.00330 -2.57488 D31 2.99917 -0.00001 0.00000 -0.00302 -0.00297 2.99620 D32 0.82550 -0.00014 0.00000 -0.00523 -0.00531 0.82019 D33 -1.17449 -0.00008 0.00000 -0.00502 -0.00499 -1.17947 D34 1.15689 -0.00006 0.00000 -0.00543 -0.00563 1.15126 D35 -1.73773 0.00000 0.00000 -0.00224 -0.00235 -1.74008 D36 1.21613 -0.00006 0.00000 -0.00986 -0.00996 1.20617 D37 -1.67849 0.00000 0.00000 -0.00667 -0.00668 -1.68517 D38 2.98612 0.00009 0.00000 0.00093 0.00079 2.98691 D39 0.09150 0.00014 0.00000 0.00411 0.00407 0.09557 D40 -0.57254 -0.00008 0.00000 -0.00584 -0.00587 -0.57841 D41 2.81603 -0.00003 0.00000 -0.00265 -0.00258 2.81344 D42 -1.01339 0.00019 0.00000 0.00943 0.00963 -1.00376 D43 0.97296 0.00000 0.00000 0.02518 0.02389 0.99685 D44 -3.12231 -0.00005 0.00000 0.00393 0.00434 -3.11797 D45 -1.13595 -0.00024 0.00000 0.01967 0.01859 -1.11736 D46 1.11296 -0.00010 0.00000 0.00774 0.00779 1.12075 D47 3.09932 -0.00029 0.00000 0.02348 0.02205 3.12136 D48 2.70416 0.00016 0.00000 0.00795 0.00793 2.71209 D49 -1.58014 0.00016 0.00000 0.00819 0.00819 -1.57194 D50 0.53013 0.00006 0.00000 0.00696 0.00689 0.53702 D51 0.95431 -0.00011 0.00000 -0.00291 -0.00289 0.95142 D52 2.95321 -0.00011 0.00000 -0.00267 -0.00263 2.95057 D53 -1.21971 -0.00021 0.00000 -0.00390 -0.00393 -1.22365 D54 0.55115 -0.00007 0.00000 -0.00021 -0.00027 0.55088 D55 2.55004 -0.00007 0.00000 0.00003 -0.00001 2.55003 D56 -1.62288 -0.00017 0.00000 -0.00120 -0.00131 -1.62419 D57 -0.84313 0.00002 0.00000 0.00240 0.00237 -0.84076 D58 1.15577 0.00002 0.00000 0.00264 0.00263 1.15840 D59 -3.01715 -0.00008 0.00000 0.00141 0.00133 -3.01582 D60 1.32289 -0.00027 0.00000 -0.02744 -0.02756 1.29533 D61 -2.41970 -0.00061 0.00000 -0.01600 -0.01732 -2.43702 D62 0.01474 -0.00006 0.00000 -0.00670 -0.00661 0.00813 D63 1.77634 0.00007 0.00000 0.00303 0.00327 1.77961 D64 -1.88210 -0.00078 0.00000 -0.03298 -0.03324 -1.91534 D65 -1.79189 0.00020 0.00000 0.01975 0.01970 -1.77219 D66 -0.03029 0.00034 0.00000 0.02948 0.02957 -0.00071 D67 2.59446 -0.00052 0.00000 -0.00653 -0.00693 2.58753 D68 1.91112 0.00046 0.00000 0.01452 0.01485 1.92597 D69 -2.61046 0.00060 0.00000 0.02424 0.02472 -2.58574 D70 0.01429 -0.00026 0.00000 -0.01176 -0.01178 0.00251 D71 2.23273 -0.00074 0.00000 -0.09959 -0.09998 2.13275 D72 -2.38115 -0.00043 0.00000 -0.11309 -0.11300 -2.49414 D73 0.26365 -0.00075 0.00000 -0.10456 -0.10506 0.15859 D74 -0.43458 -0.00001 0.00000 0.00120 0.00109 -0.43348 D75 0.30704 -0.00001 0.00000 0.01478 0.01498 0.32202 D76 -2.24656 0.00110 0.00000 0.10799 0.10869 -2.13787 D77 -0.28581 0.00115 0.00000 0.12249 0.12322 -0.16259 D78 2.39768 0.00050 0.00000 0.09497 0.09545 2.49313 D79 0.02164 0.00005 0.00000 -0.00467 -0.00465 0.01699 D80 2.18669 0.00017 0.00000 -0.00104 -0.00105 2.18564 D81 -2.07663 0.00011 0.00000 -0.00225 -0.00220 -2.07883 D82 -2.14400 -0.00006 0.00000 -0.00608 -0.00608 -2.15008 D83 0.02106 0.00006 0.00000 -0.00245 -0.00248 0.01858 D84 2.04092 0.00001 0.00000 -0.00365 -0.00363 2.03729 D85 2.12138 -0.00006 0.00000 -0.00631 -0.00633 2.11505 D86 -1.99675 0.00006 0.00000 -0.00268 -0.00273 -1.99948 D87 0.02311 0.00000 0.00000 -0.00388 -0.00388 0.01923 D88 0.63123 0.00004 0.00000 0.00019 0.00030 0.63153 D89 -1.56011 -0.00018 0.00000 -0.00307 -0.00293 -1.56304 D90 2.66163 -0.00007 0.00000 -0.00124 -0.00120 2.66043 D91 -0.43893 0.00086 0.00000 0.18125 0.18135 -0.25758 D92 1.65233 -0.00035 0.00000 0.17219 0.17131 1.82364 D93 -2.50423 0.00006 0.00000 0.16720 0.16793 -2.33629 D94 0.44696 -0.00093 0.00000 -0.18744 -0.18780 0.25916 D95 -1.64358 0.00014 0.00000 -0.17958 -0.17886 -1.82244 D96 2.51431 -0.00024 0.00000 -0.17578 -0.17664 2.33767 Item Value Threshold Converged? Maximum Force 0.002565 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.299527 0.001800 NO RMS Displacement 0.041654 0.001200 NO Predicted change in Energy=-6.583909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765022 -0.705825 1.527680 2 6 0 1.098389 -1.366715 0.359571 3 6 0 1.105874 1.366849 0.361461 4 6 0 0.771052 0.705981 1.529063 5 1 0 0.286878 -1.244168 2.342156 6 1 0 0.299316 1.246831 2.345616 7 6 0 -0.711341 -0.686791 -0.890329 8 1 0 -0.377253 -1.334884 -1.689005 9 6 0 -0.713710 0.696549 -0.882609 10 1 0 -0.381620 1.355665 -1.672970 11 1 0 0.973153 2.446391 0.309027 12 1 0 0.958905 -2.445236 0.304674 13 6 0 2.116148 0.776792 -0.600298 14 1 0 1.944206 1.163740 -1.613764 15 1 0 3.112261 1.142574 -0.315457 16 6 0 2.121244 -0.780635 -0.591635 17 1 0 1.970708 -1.179904 -1.603593 18 1 0 3.114153 -1.136361 -0.283614 19 8 0 -1.784455 -1.147215 -0.130085 20 8 0 -1.786444 1.143793 -0.114625 21 6 0 -2.573445 -0.004296 0.170860 22 1 0 -3.479843 -0.000423 -0.458980 23 1 0 -2.841967 -0.011871 1.231514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382890 0.000000 3 C 2.402545 2.733576 0.000000 4 C 1.411819 2.402276 1.382804 0.000000 5 H 1.087110 2.145742 3.378065 2.167631 0.000000 6 H 2.167664 3.378389 2.145183 1.087112 2.491033 7 C 2.833157 2.302101 3.014413 3.160816 3.428713 8 H 3.470961 2.524916 3.701817 3.979912 4.086510 9 C 3.156389 3.013930 2.303888 2.832096 3.894441 10 H 3.976014 3.705807 2.520253 3.464644 4.829830 11 H 3.385985 3.815497 1.088932 2.135031 4.269053 12 H 2.135154 1.088888 3.815340 3.385939 2.458763 13 C 2.924378 2.559650 1.514531 2.519619 4.011053 14 H 3.841148 3.318534 2.155359 3.385735 4.918747 15 H 3.510450 3.287533 2.129344 3.012330 4.554364 16 C 2.517226 1.514766 2.559504 2.920686 3.490973 17 H 3.388702 2.156352 3.330966 3.848282 4.290496 18 H 2.997426 2.128393 3.273434 3.488574 3.860023 19 O 3.072920 2.932359 3.862141 3.566191 3.226731 20 O 3.553622 3.853541 2.939713 3.071510 4.004597 21 C 3.671303 3.920990 3.931127 3.678976 3.799113 22 H 4.739545 4.847369 4.855034 4.745674 4.856074 23 H 3.685059 4.257029 4.271219 3.695639 3.541434 6 7 8 9 10 6 H 0.000000 7 C 3.902776 0.000000 8 H 4.837476 1.081446 0.000000 9 C 3.427896 1.383363 2.211380 0.000000 10 H 4.077322 2.211983 2.690601 1.081383 0.000000 11 H 2.457783 3.754038 4.484838 2.706926 2.636931 12 H 4.269878 2.703680 2.644420 3.752079 4.489425 13 C 3.492883 3.197012 3.444054 2.845037 2.779311 14 H 4.288271 3.316588 3.411445 2.795957 2.334483 15 H 3.873608 4.277497 4.494568 3.893412 3.754392 16 C 4.007179 2.849836 2.784583 3.209938 3.463726 17 H 4.927358 2.818740 2.354620 3.353654 3.459390 18 H 4.529433 3.899310 3.768879 4.286127 4.512310 19 O 4.025251 1.393390 2.108476 2.261029 3.257736 20 O 3.227042 2.260221 3.257044 1.393049 2.108758 21 C 3.814137 2.249300 3.170619 2.249354 3.170693 22 H 4.868618 2.884747 3.594414 2.883873 3.593289 23 H 3.562754 3.081769 4.044084 3.082346 4.044687 11 12 13 14 15 11 H 0.000000 12 H 4.891649 0.000000 13 C 2.218304 3.541137 0.000000 14 H 2.507043 4.204276 1.098366 0.000000 15 H 2.581802 4.230116 1.098713 1.746540 0.000000 16 C 3.541610 2.219301 1.557459 2.203789 2.181082 17 H 4.219390 2.503257 2.203727 2.343817 2.890734 18 H 4.215592 2.589272 2.180930 2.903195 2.279158 19 O 4.550958 3.065925 4.374655 4.630846 5.408819 20 O 3.080847 4.538048 3.949784 4.020643 4.902820 21 C 4.313156 4.295764 4.816334 4.995835 5.820573 22 H 5.138668 5.124720 5.651473 5.666490 6.692001 23 H 4.631326 4.607269 5.344197 5.690793 6.259289 16 17 18 19 20 16 C 0.000000 17 H 1.098243 0.000000 18 H 1.098765 1.746913 0.000000 19 O 3.949923 4.034048 4.901025 0.000000 20 O 4.381893 4.661844 5.407727 2.291061 0.000000 21 C 4.819150 5.017975 5.816948 1.421033 1.420908 22 H 5.656722 5.692963 6.693421 2.073076 2.072537 23 H 5.343064 5.706486 6.247836 2.064289 2.064408 21 22 23 21 C 0.000000 22 H 1.103753 0.000000 23 H 1.094143 1.806873 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.804302 0.699743 1.469491 2 6 0 -1.097106 1.366019 0.293596 3 6 0 -1.106516 -1.367521 0.283190 4 6 0 -0.811338 -0.712049 1.464450 5 1 0 -0.353902 1.234118 2.302192 6 1 0 -0.368150 -1.256862 2.294255 7 6 0 0.753814 0.690067 -0.896721 8 1 0 0.447656 1.341929 -1.703484 9 6 0 0.754974 -0.693294 -0.895017 10 1 0 0.449637 -1.348668 -1.699159 11 1 0 -0.972818 -2.446932 0.230568 12 1 0 -0.955092 2.444653 0.248247 13 6 0 -2.082933 -0.772418 -0.709920 14 1 0 -1.876723 -1.155068 -1.718614 15 1 0 -3.088447 -1.138613 -0.460894 16 6 0 -2.087259 0.784960 -0.694576 17 1 0 -1.901958 1.188531 -1.699032 18 1 0 -3.089871 1.140161 -0.419099 19 8 0 1.800636 1.146265 -0.098234 20 8 0 1.800533 -1.144789 -0.092805 21 6 0 2.578102 0.001383 0.224457 22 1 0 3.505490 -0.000486 -0.374055 23 1 0 2.810227 0.004091 1.293691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9502785 0.9993145 0.9279084 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0048446924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003880 0.001176 -0.000846 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490565263 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005271 0.000140974 -0.000090797 2 6 0.000042150 0.000180870 0.000061920 3 6 -0.000074829 -0.000097492 0.000072957 4 6 0.000038531 -0.000182180 -0.000072482 5 1 0.000029351 -0.000002848 0.000023206 6 1 0.000029501 0.000000161 0.000018512 7 6 -0.000638011 0.000136538 0.000226170 8 1 0.000119818 -0.000031001 0.000146683 9 6 -0.000801904 -0.000259231 0.000232354 10 1 0.000023468 0.000010182 0.000097597 11 1 -0.000056858 -0.000003163 0.000004631 12 1 -0.000044693 0.000009676 -0.000026208 13 6 0.000062539 0.000064840 -0.000014649 14 1 0.000011136 0.000029209 -0.000019784 15 1 0.000017713 -0.000006209 -0.000011586 16 6 -0.000035269 -0.000138605 0.000035061 17 1 -0.000048781 0.000041264 -0.000003010 18 1 0.000001531 -0.000017561 -0.000018075 19 8 0.000779291 0.000268499 0.000072092 20 8 0.000968046 -0.000044897 0.000133251 21 6 -0.000018213 -0.000092234 -0.000872969 22 1 -0.000473245 -0.000044971 0.000156028 23 1 0.000063459 0.000038178 -0.000150901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968046 RMS 0.000245279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731147 RMS 0.000108111 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02833 0.00043 0.00285 0.00344 0.00400 Eigenvalues --- 0.00762 0.01043 0.01195 0.01222 0.01258 Eigenvalues --- 0.01569 0.01698 0.01916 0.02055 0.02809 Eigenvalues --- 0.03011 0.03273 0.03477 0.03542 0.03836 Eigenvalues --- 0.04011 0.05173 0.05514 0.05985 0.06251 Eigenvalues --- 0.06469 0.06904 0.07497 0.07914 0.08370 Eigenvalues --- 0.09076 0.09619 0.09938 0.10951 0.11549 Eigenvalues --- 0.11653 0.12031 0.13466 0.15959 0.18121 Eigenvalues --- 0.22120 0.23215 0.24444 0.25810 0.26660 Eigenvalues --- 0.27463 0.28901 0.29380 0.29908 0.30305 Eigenvalues --- 0.31567 0.32707 0.32943 0.33650 0.34687 Eigenvalues --- 0.35091 0.35133 0.35978 0.36062 0.37424 Eigenvalues --- 0.42323 0.45059 0.47139 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.50062 -0.47377 0.22084 -0.20067 -0.19627 R5 D63 D72 R10 D65 1 -0.18497 0.17731 0.17609 -0.16258 -0.14700 RFO step: Lambda0=4.955334475D-07 Lambda=-2.74709792D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00845161 RMS(Int)= 0.00006118 Iteration 2 RMS(Cart)= 0.00007649 RMS(Int)= 0.00001952 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61328 -0.00010 0.00000 -0.00013 -0.00013 2.61315 R2 2.66795 -0.00022 0.00000 -0.00095 -0.00095 2.66700 R3 2.05434 0.00001 0.00000 -0.00003 -0.00003 2.05431 R4 4.35034 0.00006 0.00000 0.00381 0.00380 4.35414 R5 4.77140 -0.00006 0.00000 -0.00768 -0.00768 4.76371 R6 2.05770 0.00000 0.00000 0.00010 0.00010 2.05780 R7 2.86249 -0.00006 0.00000 0.00008 0.00006 2.86255 R8 2.61312 -0.00008 0.00000 0.00011 0.00012 2.61324 R9 4.35372 0.00006 0.00000 -0.00898 -0.00898 4.34474 R10 4.76259 -0.00004 0.00000 -0.00071 -0.00070 4.76188 R11 2.05778 0.00000 0.00000 -0.00002 -0.00002 2.05777 R12 2.86205 0.00002 0.00000 0.00043 0.00044 2.86249 R13 2.05434 0.00000 0.00000 -0.00001 -0.00001 2.05433 R14 2.04364 -0.00005 0.00000 -0.00038 -0.00038 2.04326 R15 2.61418 -0.00021 0.00000 0.00008 0.00006 2.61424 R16 2.63312 -0.00070 0.00000 -0.00283 -0.00284 2.63029 R17 4.44959 -0.00005 0.00000 -0.02178 -0.02177 4.42782 R18 2.04352 -0.00005 0.00000 0.00033 0.00034 2.04385 R19 2.63248 -0.00073 0.00000 -0.00079 -0.00078 2.63170 R20 2.07561 0.00003 0.00000 -0.00010 -0.00010 2.07551 R21 2.07627 0.00001 0.00000 0.00001 0.00001 2.07628 R22 2.94317 -0.00002 0.00000 0.00032 0.00032 2.94350 R23 2.07538 -0.00003 0.00000 0.00012 0.00014 2.07552 R24 2.07637 0.00000 0.00000 -0.00004 -0.00004 2.07633 R25 2.68536 -0.00010 0.00000 -0.00014 -0.00014 2.68522 R26 2.68513 0.00002 0.00000 -0.00050 -0.00049 2.68464 R27 2.08579 0.00030 0.00000 0.00108 0.00108 2.08687 R28 2.06763 -0.00016 0.00000 -0.00046 -0.00046 2.06717 A1 2.06883 0.00001 0.00000 0.00056 0.00054 2.06937 A2 2.09696 0.00001 0.00000 -0.00039 -0.00038 2.09657 A3 2.09018 -0.00001 0.00000 -0.00002 -0.00001 2.09017 A4 1.69911 0.00002 0.00000 -0.00195 -0.00193 1.69717 A5 2.13936 0.00001 0.00000 -0.00168 -0.00169 2.13767 A6 2.07723 0.00000 0.00000 -0.00034 -0.00034 2.07688 A7 2.10401 0.00004 0.00000 0.00234 0.00235 2.10635 A8 1.73601 -0.00002 0.00000 0.00067 0.00067 1.73668 A9 1.64649 0.00001 0.00000 -0.00269 -0.00272 1.64377 A10 1.46733 -0.00003 0.00000 -0.00204 -0.00202 1.46531 A11 1.45078 0.00000 0.00000 -0.00048 -0.00050 1.45028 A12 2.02424 -0.00003 0.00000 -0.00031 -0.00031 2.02393 A13 1.69680 0.00002 0.00000 0.00271 0.00273 1.69952 A14 2.13717 0.00002 0.00000 0.00329 0.00329 2.14046 A15 2.07710 0.00000 0.00000 -0.00025 -0.00026 2.07684 A16 2.10774 0.00002 0.00000 -0.00220 -0.00222 2.10553 A17 1.73774 -0.00002 0.00000 -0.00145 -0.00145 1.73630 A18 1.64143 0.00001 0.00000 0.00367 0.00365 1.64508 A19 1.46419 -0.00002 0.00000 0.00093 0.00093 1.46512 A20 1.44987 0.00001 0.00000 0.00091 0.00090 1.45077 A21 2.02301 -0.00003 0.00000 0.00039 0.00040 2.02341 A22 2.06931 0.00000 0.00000 -0.00076 -0.00077 2.06854 A23 2.09023 -0.00001 0.00000 0.00023 0.00023 2.09046 A24 2.09616 0.00001 0.00000 0.00065 0.00066 2.09681 A25 1.86885 0.00000 0.00000 -0.00185 -0.00186 1.86699 A26 1.78401 -0.00003 0.00000 0.00079 0.00081 1.78482 A27 2.21921 0.00006 0.00000 0.00213 0.00210 2.22131 A28 2.02956 -0.00005 0.00000 0.00211 0.00213 2.03170 A29 1.90293 0.00003 0.00000 -0.00013 -0.00016 1.90278 A30 0.91299 0.00000 0.00000 0.00286 0.00285 0.91584 A31 1.81504 0.00004 0.00000 -0.00024 -0.00033 1.81471 A32 1.86774 -0.00002 0.00000 0.00191 0.00188 1.86962 A33 1.78962 -0.00009 0.00000 -0.00337 -0.00334 1.78628 A34 2.22043 0.00004 0.00000 -0.00116 -0.00115 2.21928 A35 1.90228 0.00012 0.00000 -0.00050 -0.00052 1.90176 A36 2.03055 -0.00010 0.00000 0.00005 0.00005 2.03060 A37 1.92225 0.00001 0.00000 0.00050 0.00052 1.92277 A38 1.88644 0.00004 0.00000 -0.00088 -0.00086 1.88558 A39 1.96952 -0.00007 0.00000 -0.00002 -0.00008 1.96944 A40 1.83781 -0.00002 0.00000 0.00064 0.00063 1.83844 A41 1.93685 0.00003 0.00000 -0.00046 -0.00044 1.93641 A42 1.90551 0.00001 0.00000 0.00025 0.00027 1.90578 A43 1.96946 -0.00002 0.00000 -0.00056 -0.00061 1.96885 A44 1.92346 0.00002 0.00000 -0.00032 -0.00035 1.92311 A45 1.88483 0.00001 0.00000 0.00159 0.00161 1.88644 A46 1.93689 0.00000 0.00000 -0.00034 -0.00029 1.93660 A47 1.90526 0.00001 0.00000 0.00020 0.00021 1.90547 A48 1.83845 -0.00001 0.00000 -0.00049 -0.00050 1.83795 A49 1.76607 0.00000 0.00000 0.00718 0.00714 1.77321 A50 1.85187 -0.00002 0.00000 -0.00220 -0.00230 1.84957 A51 1.85237 -0.00009 0.00000 -0.00225 -0.00232 1.85005 A52 1.87527 -0.00014 0.00000 -0.00137 -0.00144 1.87383 A53 1.91550 0.00027 0.00000 0.00267 0.00268 1.91819 A54 1.91345 -0.00011 0.00000 -0.00178 -0.00177 1.91168 A55 1.91490 0.00034 0.00000 0.00304 0.00306 1.91795 A56 1.91377 -0.00017 0.00000 -0.00128 -0.00127 1.91250 A57 1.93014 -0.00019 0.00000 -0.00127 -0.00127 1.92887 D1 -1.15419 0.00001 0.00000 0.00145 0.00146 -1.15273 D2 -1.20252 -0.00001 0.00000 -0.00232 -0.00230 -1.20482 D3 -2.98924 0.00002 0.00000 0.00195 0.00194 -2.98730 D4 0.58205 0.00003 0.00000 -0.00241 -0.00243 0.57962 D5 1.73833 0.00001 0.00000 0.00209 0.00210 1.74043 D6 1.69000 -0.00001 0.00000 -0.00168 -0.00166 1.68834 D7 -0.09672 0.00003 0.00000 0.00259 0.00258 -0.09414 D8 -2.80862 0.00004 0.00000 -0.00177 -0.00178 -2.81040 D9 0.00349 0.00000 0.00000 -0.00190 -0.00190 0.00160 D10 2.89570 0.00001 0.00000 -0.00130 -0.00130 2.89440 D11 -2.89002 -0.00001 0.00000 -0.00249 -0.00249 -2.89250 D12 0.00219 0.00000 0.00000 -0.00189 -0.00189 0.00030 D13 0.98948 -0.00001 0.00000 0.00778 0.00777 0.99725 D14 -1.00983 -0.00003 0.00000 0.00828 0.00830 -1.00153 D15 3.10402 -0.00001 0.00000 0.00706 0.00705 3.11107 D16 1.10471 -0.00004 0.00000 0.00756 0.00758 1.11229 D17 -1.13259 -0.00005 0.00000 0.00625 0.00623 -1.12636 D18 -3.13190 -0.00007 0.00000 0.00675 0.00676 -3.12514 D19 2.43565 0.00004 0.00000 -0.00342 -0.00345 2.43220 D20 -1.73880 0.00002 0.00000 -0.00566 -0.00568 -1.74447 D21 0.30565 -0.00001 0.00000 -0.00551 -0.00552 0.30012 D22 -0.56265 -0.00001 0.00000 0.01378 0.01379 -0.54887 D23 -2.73866 -0.00001 0.00000 0.01489 0.01488 -2.72378 D24 1.54486 -0.00001 0.00000 0.01477 0.01477 1.55962 D25 1.20315 0.00002 0.00000 0.01028 0.01029 1.21343 D26 -0.97286 0.00002 0.00000 0.01139 0.01138 -0.96148 D27 -2.97253 0.00002 0.00000 0.01127 0.01127 -2.96126 D28 1.60080 0.00001 0.00000 0.01207 0.01206 1.61285 D29 -0.57521 0.00002 0.00000 0.01318 0.01315 -0.56206 D30 -2.57488 0.00002 0.00000 0.01306 0.01304 -2.56184 D31 2.99620 -0.00001 0.00000 0.00959 0.00958 3.00578 D32 0.82019 0.00000 0.00000 0.01069 0.01067 0.83087 D33 -1.17947 -0.00001 0.00000 0.01057 0.01056 -1.16891 D34 1.15126 0.00000 0.00000 0.00107 0.00106 1.15232 D35 -1.74008 0.00000 0.00000 0.00053 0.00052 -1.73956 D36 1.20617 0.00001 0.00000 -0.00245 -0.00246 1.20371 D37 -1.68517 0.00000 0.00000 -0.00299 -0.00300 -1.68817 D38 2.98691 -0.00001 0.00000 0.00094 0.00094 2.98785 D39 0.09557 -0.00001 0.00000 0.00040 0.00041 0.09598 D40 -0.57841 -0.00003 0.00000 -0.00447 -0.00445 -0.58286 D41 2.81344 -0.00004 0.00000 -0.00501 -0.00499 2.80845 D42 -1.00376 0.00002 0.00000 0.00785 0.00785 -0.99591 D43 0.99685 0.00010 0.00000 0.00655 0.00653 1.00338 D44 -3.11797 0.00001 0.00000 0.00774 0.00774 -3.11023 D45 -1.11736 0.00010 0.00000 0.00644 0.00642 -1.11094 D46 1.12075 0.00004 0.00000 0.00675 0.00675 1.12750 D47 3.12136 0.00013 0.00000 0.00545 0.00543 3.12679 D48 2.71209 0.00002 0.00000 0.01533 0.01532 2.72741 D49 -1.57194 0.00003 0.00000 0.01587 0.01586 -1.55608 D50 0.53702 0.00002 0.00000 0.01556 0.01556 0.55258 D51 0.95142 -0.00002 0.00000 0.01028 0.01027 0.96169 D52 2.95057 -0.00001 0.00000 0.01081 0.01081 2.96139 D53 -1.22365 -0.00002 0.00000 0.01051 0.01051 -1.21314 D54 0.55088 0.00000 0.00000 0.01139 0.01139 0.56227 D55 2.55003 0.00000 0.00000 0.01193 0.01193 2.56197 D56 -1.62419 -0.00001 0.00000 0.01162 0.01163 -1.61256 D57 -0.84076 0.00001 0.00000 0.00995 0.00995 -0.83081 D58 1.15840 0.00001 0.00000 0.01049 0.01050 1.16889 D59 -3.01582 0.00001 0.00000 0.01019 0.01019 -3.00563 D60 1.29533 -0.00003 0.00000 -0.01650 -0.01651 1.27883 D61 -2.43702 0.00006 0.00000 -0.00809 -0.00809 -2.44512 D62 0.00813 0.00000 0.00000 -0.00902 -0.00901 -0.00088 D63 1.77961 -0.00005 0.00000 -0.00275 -0.00276 1.77685 D64 -1.91534 0.00006 0.00000 -0.00583 -0.00584 -1.92117 D65 -1.77219 0.00004 0.00000 -0.00058 -0.00055 -1.77274 D66 -0.00071 -0.00001 0.00000 0.00569 0.00570 0.00499 D67 2.58753 0.00010 0.00000 0.00261 0.00262 2.59015 D68 1.92597 -0.00002 0.00000 -0.00906 -0.00904 1.91693 D69 -2.58574 -0.00007 0.00000 -0.00278 -0.00278 -2.58852 D70 0.00251 0.00004 0.00000 -0.00587 -0.00587 -0.00336 D71 2.13275 0.00017 0.00000 0.01569 0.01567 2.14842 D72 -2.49414 0.00008 0.00000 0.00990 0.00991 -2.48424 D73 0.15859 0.00017 0.00000 0.01746 0.01745 0.17604 D74 -0.43348 0.00002 0.00000 0.00747 0.00749 -0.42599 D75 0.32202 0.00005 0.00000 0.02030 0.02033 0.34235 D76 -2.13787 -0.00019 0.00000 -0.00858 -0.00856 -2.14643 D77 -0.16259 -0.00021 0.00000 -0.00821 -0.00821 -0.17080 D78 2.49313 -0.00008 0.00000 -0.01132 -0.01132 2.48181 D79 0.01699 -0.00001 0.00000 -0.01878 -0.01878 -0.00179 D80 2.18564 -0.00001 0.00000 -0.01989 -0.01991 2.16573 D81 -2.07883 -0.00001 0.00000 -0.02056 -0.02056 -2.09939 D82 -2.15008 0.00000 0.00000 -0.01907 -0.01906 -2.16914 D83 0.01858 0.00000 0.00000 -0.02018 -0.02020 -0.00162 D84 2.03729 0.00000 0.00000 -0.02085 -0.02084 2.01644 D85 2.11505 0.00000 0.00000 -0.01973 -0.01973 2.09532 D86 -1.99948 0.00000 0.00000 -0.02084 -0.02086 -2.02035 D87 0.01923 0.00000 0.00000 -0.02151 -0.02151 -0.00228 D88 0.63153 -0.00002 0.00000 -0.01147 -0.01150 0.62003 D89 -1.56304 0.00000 0.00000 -0.01026 -0.01024 -1.57328 D90 2.66043 -0.00001 0.00000 -0.01004 -0.01005 2.65037 D91 -0.25758 -0.00027 0.00000 -0.02249 -0.02249 -0.28006 D92 1.82364 0.00021 0.00000 -0.01814 -0.01815 1.80549 D93 -2.33629 0.00007 0.00000 -0.01915 -0.01915 -2.35544 D94 0.25916 0.00029 0.00000 0.01895 0.01894 0.27811 D95 -1.82244 -0.00015 0.00000 0.01484 0.01485 -1.80759 D96 2.33767 -0.00002 0.00000 0.01529 0.01528 2.35296 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.041190 0.001800 NO RMS Displacement 0.008454 0.001200 NO Predicted change in Energy=-1.367461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771943 -0.706830 1.529186 2 6 0 1.104285 -1.367216 0.360584 3 6 0 1.101558 1.365565 0.361162 4 6 0 0.771415 0.704487 1.530052 5 1 0 0.299565 -1.247070 2.345750 6 1 0 0.298957 1.243655 2.347291 7 6 0 -0.714154 -0.690975 -0.882363 8 1 0 -0.381157 -1.345457 -1.675998 9 6 0 -0.712250 0.692419 -0.881013 10 1 0 -0.380810 1.345982 -1.676484 11 1 0 0.964712 2.444562 0.308304 12 1 0 0.967615 -2.446208 0.306823 13 6 0 2.117799 0.778991 -0.596799 14 1 0 1.955039 1.172567 -1.609171 15 1 0 3.112317 1.140380 -0.300964 16 6 0 2.118532 -0.778638 -0.598313 17 1 0 1.954511 -1.170603 -1.611111 18 1 0 3.114191 -1.139349 -0.305411 19 8 0 -1.782540 -1.143893 -0.113748 20 8 0 -1.782917 1.145689 -0.114430 21 6 0 -2.576444 0.001042 0.165463 22 1 0 -3.475221 0.000903 -0.476199 23 1 0 -2.859714 0.000836 1.222051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382820 0.000000 3 C 2.401614 2.732782 0.000000 4 C 1.411318 2.402167 1.382867 0.000000 5 H 1.087096 2.145436 3.377521 2.167160 0.000000 6 H 2.167350 3.378195 2.145633 1.087106 2.490725 7 C 2.832721 2.304114 3.012063 3.158160 3.428933 8 H 3.465644 2.520849 3.701095 3.976110 4.080138 9 C 3.157497 3.013877 2.299135 2.831014 3.898382 10 H 3.977336 3.703592 2.519880 3.467132 4.833756 11 H 3.385112 3.814690 1.088924 2.134922 4.268695 12 H 2.134922 1.088941 3.814512 3.385507 2.457935 13 C 2.922124 2.559297 1.514762 2.518292 4.008678 14 H 3.844624 3.324788 2.155896 3.387445 4.923072 15 H 3.498426 3.279920 2.128913 3.003738 4.540550 16 C 2.518871 1.514795 2.559773 2.923067 3.492217 17 H 3.387480 2.156183 3.324085 3.844812 4.289691 18 H 3.006483 2.129600 3.281707 3.501035 3.868123 19 O 3.068492 2.934045 3.852394 3.555457 3.224118 20 O 3.558175 3.856976 2.931677 3.069787 4.014288 21 C 3.684091 3.931663 3.927839 3.683083 3.818752 22 H 4.749828 4.852199 4.848751 4.749104 4.875433 23 H 3.712689 4.281002 4.277300 3.711481 3.577850 6 7 8 9 10 6 H 0.000000 7 C 3.898699 0.000000 8 H 4.832485 1.081244 0.000000 9 C 3.427586 1.383396 2.212366 0.000000 10 H 4.082073 2.211547 2.691440 1.081560 0.000000 11 H 2.458227 3.750716 4.484759 2.701237 2.637553 12 H 4.269157 2.706169 2.638640 3.752849 4.486921 13 C 3.491671 3.203483 3.452931 2.845602 2.780331 14 H 4.289668 3.335511 3.435510 2.806277 2.343244 15 H 3.865090 4.281795 4.502718 3.894155 3.759822 16 C 4.009627 2.848242 2.780492 3.202695 3.452995 17 H 4.923256 2.807648 2.343103 3.333993 3.433832 18 H 4.543245 3.897452 3.760113 4.281161 4.502415 19 O 4.011200 1.391888 2.108347 2.259703 3.256758 20 O 3.225502 2.259494 3.257182 1.392635 2.108562 21 C 3.817380 2.246098 3.165964 2.246850 3.165824 22 H 4.874520 2.875267 3.581262 2.876817 3.581244 23 H 3.576027 3.083925 4.044062 3.084277 4.044241 11 12 13 14 15 11 H 0.000000 12 H 4.890770 0.000000 13 C 2.218771 3.541379 0.000000 14 H 2.505080 4.212074 1.098312 0.000000 15 H 2.585402 4.222885 1.098720 1.746921 0.000000 16 C 3.541507 2.219159 1.557631 2.203580 2.181434 17 H 4.211089 2.505913 2.203727 2.343171 2.897869 18 H 4.223898 2.586599 2.181222 2.896269 2.279734 19 O 4.539001 3.071849 4.375325 4.644543 5.404866 20 O 3.068426 4.543633 3.947497 4.025828 4.898790 21 C 4.304763 4.309220 4.818939 5.005611 5.820451 22 H 5.128345 5.132277 5.648172 5.669581 6.687659 23 H 4.629575 4.634017 5.356247 5.707068 6.267639 16 17 18 19 20 16 C 0.000000 17 H 1.098317 0.000000 18 H 1.098744 1.746622 0.000000 19 O 3.947984 4.025961 4.900482 0.000000 20 O 4.377040 4.644742 5.407359 2.289582 0.000000 21 C 4.820172 5.005849 5.822847 1.420958 1.420648 22 H 5.649130 5.669431 6.689521 2.075355 2.074923 23 H 5.357634 5.707525 6.270622 2.062782 2.063095 21 22 23 21 C 0.000000 22 H 1.104323 0.000000 23 H 1.093901 1.806350 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.810813 0.707610 1.465804 2 6 0 -1.104096 1.366749 0.286096 3 6 0 -1.099384 -1.366027 0.289154 4 6 0 -0.809278 -0.703705 1.467921 5 1 0 -0.366599 1.248903 2.297341 6 1 0 -0.364214 -1.241819 2.301078 7 6 0 0.755666 0.690842 -0.894316 8 1 0 0.449105 1.344396 -1.699287 9 6 0 0.754734 -0.692551 -0.891822 10 1 0 0.450750 -1.347043 -1.697431 11 1 0 -0.960043 -2.444964 0.241877 12 1 0 -0.966485 2.445799 0.236025 13 6 0 -2.083217 -0.781043 -0.702999 14 1 0 -1.886168 -1.175353 -1.708971 15 1 0 -3.086869 -1.142939 -0.440508 16 6 0 -2.085043 0.776584 -0.705898 17 1 0 -1.887294 1.167815 -1.712941 18 1 0 -3.090265 1.136783 -0.447008 19 8 0 1.797229 1.145227 -0.090554 20 8 0 1.799309 -1.144354 -0.089221 21 6 0 2.582120 0.001135 0.216236 22 1 0 3.501996 0.001416 -0.394795 23 1 0 2.829646 0.002455 1.281763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520237 0.9994894 0.9279564 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1384936509 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002233 0.000188 -0.000664 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490581199 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108237 -0.000106523 -0.000011624 2 6 0.000015721 0.000039485 -0.000040202 3 6 0.000035289 0.000006126 -0.000093332 4 6 -0.000044045 0.000023775 0.000026298 5 1 0.000008887 -0.000019430 0.000005656 6 1 -0.000011141 -0.000008594 -0.000010131 7 6 0.000302641 0.000082655 0.000016471 8 1 0.000069340 -0.000022498 -0.000045363 9 6 -0.000139020 -0.000035749 -0.000265908 10 1 0.000070594 -0.000039965 0.000099934 11 1 -0.000017330 0.000004728 -0.000013311 12 1 -0.000002609 0.000016554 -0.000016383 13 6 -0.000035726 0.000046478 -0.000037165 14 1 0.000001875 0.000021780 0.000004053 15 1 0.000007969 -0.000013872 -0.000014936 16 6 -0.000070303 0.000012119 0.000081602 17 1 -0.000046778 -0.000019903 0.000008792 18 1 -0.000018126 -0.000016597 0.000031454 19 8 -0.000223752 0.000086549 0.000121097 20 8 0.000085976 -0.000009698 0.000204595 21 6 -0.000098212 -0.000044391 0.000093504 22 1 0.000010637 -0.000024797 -0.000063151 23 1 -0.000010122 0.000021769 -0.000081953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302641 RMS 0.000079064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231980 RMS 0.000031890 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02837 0.00053 0.00263 0.00342 0.00400 Eigenvalues --- 0.00761 0.01042 0.01194 0.01222 0.01252 Eigenvalues --- 0.01569 0.01698 0.01916 0.02055 0.02810 Eigenvalues --- 0.03014 0.03273 0.03477 0.03543 0.03836 Eigenvalues --- 0.04010 0.05174 0.05514 0.05986 0.06253 Eigenvalues --- 0.06470 0.06903 0.07496 0.07917 0.08372 Eigenvalues --- 0.09076 0.09614 0.09948 0.10950 0.11549 Eigenvalues --- 0.11654 0.12029 0.13467 0.15958 0.18121 Eigenvalues --- 0.22115 0.23184 0.24446 0.25787 0.26661 Eigenvalues --- 0.27463 0.28891 0.29325 0.29907 0.30305 Eigenvalues --- 0.31568 0.32711 0.32952 0.33648 0.34685 Eigenvalues --- 0.35091 0.35133 0.35978 0.36062 0.37398 Eigenvalues --- 0.42307 0.45059 0.47140 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.50051 -0.47386 0.22065 -0.20111 -0.19636 R5 D63 D72 R10 D65 1 -0.18437 0.17694 0.17640 -0.16268 -0.14796 RFO step: Lambda0=2.253497593D-09 Lambda=-1.13384439D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00776197 RMS(Int)= 0.00005846 Iteration 2 RMS(Cart)= 0.00007130 RMS(Int)= 0.00001599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61315 -0.00008 0.00000 -0.00003 -0.00003 2.61312 R2 2.66700 0.00004 0.00000 0.00040 0.00040 2.66740 R3 2.05431 0.00001 0.00000 -0.00005 -0.00005 2.05426 R4 4.35414 0.00003 0.00000 -0.00532 -0.00532 4.34883 R5 4.76371 0.00000 0.00000 -0.00431 -0.00431 4.75940 R6 2.05780 -0.00002 0.00000 0.00001 0.00001 2.05781 R7 2.86255 -0.00008 0.00000 -0.00036 -0.00037 2.86218 R8 2.61324 0.00005 0.00000 -0.00027 -0.00027 2.61297 R9 4.34474 0.00001 0.00000 0.00317 0.00317 4.34791 R10 4.76188 -0.00007 0.00000 -0.00162 -0.00162 4.76026 R11 2.05777 0.00001 0.00000 -0.00003 -0.00003 2.05774 R12 2.86249 -0.00003 0.00000 -0.00028 -0.00027 2.86222 R13 2.05433 -0.00001 0.00000 -0.00006 -0.00006 2.05427 R14 2.04326 0.00004 0.00000 0.00037 0.00036 2.04362 R15 2.61424 -0.00006 0.00000 -0.00011 -0.00012 2.61412 R16 2.63029 0.00023 0.00000 0.00241 0.00241 2.63270 R17 4.42782 -0.00008 0.00000 -0.01971 -0.01971 4.40812 R18 2.04385 -0.00004 0.00000 -0.00025 -0.00025 2.04360 R19 2.63170 0.00009 0.00000 0.00083 0.00082 2.63252 R20 2.07551 0.00000 0.00000 -0.00014 -0.00014 2.07537 R21 2.07628 0.00000 0.00000 0.00005 0.00005 2.07633 R22 2.94350 0.00003 0.00000 0.00010 0.00012 2.94361 R23 2.07552 -0.00001 0.00000 0.00021 0.00022 2.07574 R24 2.07633 0.00000 0.00000 -0.00009 -0.00009 2.07623 R25 2.68522 -0.00004 0.00000 -0.00100 -0.00100 2.68422 R26 2.68464 0.00003 0.00000 -0.00011 -0.00012 2.68452 R27 2.08687 0.00003 0.00000 0.00036 0.00036 2.08723 R28 2.06717 -0.00008 0.00000 -0.00056 -0.00056 2.06662 A1 2.06937 -0.00001 0.00000 -0.00028 -0.00029 2.06907 A2 2.09657 -0.00001 0.00000 -0.00026 -0.00026 2.09631 A3 2.09017 0.00001 0.00000 0.00010 0.00010 2.09027 A4 1.69717 0.00001 0.00000 0.00042 0.00042 1.69760 A5 2.13767 0.00002 0.00000 0.00071 0.00071 2.13838 A6 2.07688 -0.00002 0.00000 -0.00031 -0.00032 2.07657 A7 2.10635 0.00000 0.00000 0.00131 0.00132 2.10767 A8 1.73668 0.00001 0.00000 0.00097 0.00097 1.73765 A9 1.64377 -0.00001 0.00000 -0.00201 -0.00202 1.64174 A10 1.46531 0.00000 0.00000 -0.00085 -0.00084 1.46447 A11 1.45028 -0.00001 0.00000 -0.00083 -0.00085 1.44944 A12 2.02393 0.00001 0.00000 -0.00074 -0.00074 2.02319 A13 1.69952 0.00000 0.00000 -0.00087 -0.00086 1.69866 A14 2.14046 0.00000 0.00000 -0.00060 -0.00060 2.13986 A15 2.07684 0.00001 0.00000 0.00030 0.00029 2.07713 A16 2.10553 -0.00001 0.00000 -0.00087 -0.00088 2.10465 A17 1.73630 -0.00001 0.00000 -0.00098 -0.00098 1.73532 A18 1.64508 0.00001 0.00000 0.00134 0.00133 1.64641 A19 1.46512 0.00000 0.00000 0.00036 0.00037 1.46549 A20 1.45077 0.00000 0.00000 0.00005 0.00005 1.45082 A21 2.02341 0.00000 0.00000 0.00079 0.00080 2.02422 A22 2.06854 -0.00001 0.00000 0.00024 0.00024 2.06878 A23 2.09046 0.00000 0.00000 -0.00024 -0.00024 2.09022 A24 2.09681 0.00001 0.00000 0.00020 0.00020 2.09702 A25 1.86699 0.00002 0.00000 0.00137 0.00136 1.86835 A26 1.78482 0.00006 0.00000 0.00167 0.00169 1.78651 A27 2.22131 0.00001 0.00000 -0.00045 -0.00047 2.22085 A28 2.03170 0.00002 0.00000 0.00067 0.00070 2.03239 A29 1.90278 -0.00005 0.00000 -0.00179 -0.00181 1.90097 A30 0.91584 -0.00001 0.00000 0.00191 0.00190 0.91774 A31 1.81471 -0.00001 0.00000 -0.00358 -0.00361 1.81110 A32 1.86962 -0.00001 0.00000 -0.00115 -0.00116 1.86846 A33 1.78628 0.00000 0.00000 -0.00443 -0.00442 1.78187 A34 2.21928 0.00000 0.00000 0.00148 0.00148 2.22076 A35 1.90176 0.00000 0.00000 0.00021 0.00018 1.90194 A36 2.03060 0.00002 0.00000 0.00257 0.00257 2.03316 A37 1.92277 0.00001 0.00000 0.00061 0.00061 1.92338 A38 1.88558 0.00002 0.00000 -0.00054 -0.00053 1.88505 A39 1.96944 -0.00003 0.00000 -0.00012 -0.00015 1.96929 A40 1.83844 -0.00001 0.00000 0.00018 0.00017 1.83861 A41 1.93641 0.00002 0.00000 0.00014 0.00016 1.93657 A42 1.90578 0.00000 0.00000 -0.00028 -0.00027 1.90550 A43 1.96885 0.00004 0.00000 0.00022 0.00020 1.96904 A44 1.92311 0.00000 0.00000 -0.00116 -0.00118 1.92194 A45 1.88644 -0.00003 0.00000 0.00046 0.00047 1.88692 A46 1.93660 -0.00002 0.00000 0.00003 0.00006 1.93667 A47 1.90547 0.00001 0.00000 0.00044 0.00044 1.90591 A48 1.83795 0.00000 0.00000 0.00003 0.00003 1.83798 A49 1.77321 0.00001 0.00000 0.00708 0.00706 1.78027 A50 1.84957 0.00004 0.00000 -0.00192 -0.00201 1.84755 A51 1.85005 0.00004 0.00000 -0.00288 -0.00298 1.84707 A52 1.87383 -0.00005 0.00000 -0.00132 -0.00140 1.87243 A53 1.91819 -0.00001 0.00000 -0.00049 -0.00047 1.91771 A54 1.91168 0.00003 0.00000 0.00080 0.00083 1.91251 A55 1.91795 0.00001 0.00000 -0.00012 -0.00010 1.91785 A56 1.91250 0.00001 0.00000 -0.00027 -0.00025 1.91225 A57 1.92887 0.00001 0.00000 0.00132 0.00132 1.93019 D1 -1.15273 0.00003 0.00000 0.00190 0.00190 -1.15083 D2 -1.20482 0.00002 0.00000 -0.00032 -0.00031 -1.20513 D3 -2.98730 0.00001 0.00000 0.00059 0.00059 -2.98671 D4 0.57962 0.00003 0.00000 0.00007 0.00006 0.57969 D5 1.74043 0.00001 0.00000 -0.00012 -0.00012 1.74032 D6 1.68834 0.00000 0.00000 -0.00234 -0.00233 1.68601 D7 -0.09414 0.00000 0.00000 -0.00143 -0.00143 -0.09557 D8 -2.81040 0.00001 0.00000 -0.00195 -0.00195 -2.81235 D9 0.00160 -0.00002 0.00000 -0.00526 -0.00526 -0.00366 D10 2.89440 -0.00002 0.00000 -0.00433 -0.00433 2.89007 D11 -2.89250 0.00000 0.00000 -0.00320 -0.00319 -2.89569 D12 0.00030 0.00000 0.00000 -0.00227 -0.00226 -0.00196 D13 0.99725 0.00002 0.00000 0.00434 0.00434 1.00159 D14 -1.00153 0.00004 0.00000 0.00509 0.00510 -0.99643 D15 3.11107 0.00001 0.00000 0.00437 0.00437 3.11545 D16 1.11229 0.00003 0.00000 0.00512 0.00513 1.11742 D17 -1.12636 0.00001 0.00000 0.00332 0.00332 -1.12303 D18 -3.12514 0.00004 0.00000 0.00407 0.00408 -3.12106 D19 2.43220 0.00002 0.00000 -0.00296 -0.00298 2.42923 D20 -1.74447 0.00000 0.00000 -0.00373 -0.00375 -1.74822 D21 0.30012 0.00001 0.00000 -0.00417 -0.00419 0.29594 D22 -0.54887 -0.00003 0.00000 0.00936 0.00937 -0.53950 D23 -2.72378 -0.00003 0.00000 0.01005 0.01004 -2.71374 D24 1.55962 -0.00001 0.00000 0.01037 0.01037 1.56999 D25 1.21343 -0.00002 0.00000 0.00886 0.00886 1.22229 D26 -0.96148 -0.00002 0.00000 0.00955 0.00953 -0.95195 D27 -2.96126 0.00000 0.00000 0.00986 0.00986 -2.95140 D28 1.61285 -0.00001 0.00000 0.01002 0.01001 1.62287 D29 -0.56206 -0.00001 0.00000 0.01070 0.01069 -0.55137 D30 -2.56184 0.00001 0.00000 0.01102 0.01101 -2.55083 D31 3.00578 -0.00001 0.00000 0.00878 0.00878 3.01456 D32 0.83087 -0.00001 0.00000 0.00946 0.00945 0.84032 D33 -1.16891 0.00000 0.00000 0.00978 0.00978 -1.15913 D34 1.15232 0.00001 0.00000 0.00195 0.00194 1.15426 D35 -1.73956 0.00001 0.00000 0.00108 0.00108 -1.73848 D36 1.20371 0.00000 0.00000 0.00004 0.00004 1.20375 D37 -1.68817 0.00000 0.00000 -0.00082 -0.00083 -1.68899 D38 2.98785 0.00000 0.00000 0.00035 0.00035 2.98820 D39 0.09598 0.00000 0.00000 -0.00052 -0.00052 0.09546 D40 -0.58286 0.00000 0.00000 0.00110 0.00111 -0.58175 D41 2.80845 0.00000 0.00000 0.00023 0.00024 2.80869 D42 -0.99591 0.00001 0.00000 0.00417 0.00417 -0.99174 D43 1.00338 0.00001 0.00000 0.00203 0.00201 1.00539 D44 -3.11023 0.00001 0.00000 0.00435 0.00435 -3.10588 D45 -1.11094 0.00000 0.00000 0.00220 0.00218 -1.10876 D46 1.12750 0.00001 0.00000 0.00340 0.00339 1.13089 D47 3.12679 0.00000 0.00000 0.00125 0.00122 3.12802 D48 2.72741 0.00001 0.00000 0.00902 0.00901 2.73642 D49 -1.55608 0.00001 0.00000 0.00925 0.00924 -1.54684 D50 0.55258 0.00000 0.00000 0.00845 0.00844 0.56103 D51 0.96169 0.00000 0.00000 0.00938 0.00938 0.97107 D52 2.96139 0.00000 0.00000 0.00961 0.00961 2.97100 D53 -1.21314 -0.00001 0.00000 0.00882 0.00881 -1.20433 D54 0.56227 0.00001 0.00000 0.00992 0.00992 0.57218 D55 2.56197 0.00001 0.00000 0.01015 0.01015 2.57211 D56 -1.61256 0.00000 0.00000 0.00935 0.00935 -1.60321 D57 -0.83081 0.00001 0.00000 0.00964 0.00964 -0.82116 D58 1.16889 0.00001 0.00000 0.00987 0.00988 1.17877 D59 -3.00563 0.00000 0.00000 0.00908 0.00907 -2.99656 D60 1.27883 0.00001 0.00000 -0.00416 -0.00416 1.27466 D61 -2.44512 -0.00005 0.00000 -0.00797 -0.00799 -2.45311 D62 -0.00088 0.00000 0.00000 -0.00488 -0.00488 -0.00576 D63 1.77685 -0.00005 0.00000 -0.00830 -0.00831 1.76854 D64 -1.92117 0.00001 0.00000 0.00067 0.00067 -1.92051 D65 -1.77274 0.00001 0.00000 -0.00606 -0.00605 -1.77879 D66 0.00499 -0.00004 0.00000 -0.00948 -0.00948 -0.00449 D67 2.59015 0.00002 0.00000 -0.00051 -0.00050 2.58965 D68 1.91693 0.00005 0.00000 -0.00311 -0.00310 1.91383 D69 -2.58852 0.00000 0.00000 -0.00653 -0.00653 -2.59505 D70 -0.00336 0.00006 0.00000 0.00244 0.00245 -0.00092 D71 2.14842 0.00001 0.00000 0.01382 0.01381 2.16223 D72 -2.48424 0.00002 0.00000 0.01507 0.01507 -2.46916 D73 0.17604 -0.00002 0.00000 0.01219 0.01218 0.18823 D74 -0.42599 -0.00001 0.00000 0.00561 0.00562 -0.42036 D75 0.34235 0.00001 0.00000 0.01149 0.01149 0.35384 D76 -2.14643 -0.00005 0.00000 -0.01266 -0.01264 -2.15907 D77 -0.17080 -0.00007 0.00000 -0.01595 -0.01593 -0.18673 D78 2.48181 -0.00002 0.00000 -0.00835 -0.00833 2.47348 D79 -0.00179 0.00000 0.00000 -0.01266 -0.01266 -0.01446 D80 2.16573 0.00001 0.00000 -0.01401 -0.01402 2.15171 D81 -2.09939 0.00001 0.00000 -0.01369 -0.01369 -2.11308 D82 -2.16914 0.00000 0.00000 -0.01349 -0.01348 -2.18262 D83 -0.00162 0.00001 0.00000 -0.01483 -0.01484 -0.01646 D84 2.01644 0.00001 0.00000 -0.01451 -0.01451 2.00193 D85 2.09532 0.00000 0.00000 -0.01362 -0.01362 2.08170 D86 -2.02035 0.00001 0.00000 -0.01496 -0.01498 -2.03532 D87 -0.00228 0.00001 0.00000 -0.01465 -0.01465 -0.01693 D88 0.62003 0.00002 0.00000 -0.00864 -0.00866 0.61137 D89 -1.57328 -0.00001 0.00000 -0.00809 -0.00810 -1.58138 D90 2.65037 -0.00002 0.00000 -0.00864 -0.00866 2.64171 D91 -0.28006 -0.00001 0.00000 -0.02218 -0.02218 -0.30224 D92 1.80549 -0.00003 0.00000 -0.02338 -0.02340 1.78209 D93 -2.35544 -0.00001 0.00000 -0.02154 -0.02153 -2.37697 D94 0.27811 0.00005 0.00000 0.02350 0.02349 0.30160 D95 -1.80759 0.00009 0.00000 0.02494 0.02495 -1.78264 D96 2.35296 0.00006 0.00000 0.02355 0.02354 2.37649 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.045029 0.001800 NO RMS Displacement 0.007767 0.001200 NO Predicted change in Energy=-5.715966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778816 -0.706651 1.531083 2 6 0 1.107631 -1.366531 0.361219 3 6 0 1.102208 1.366318 0.361864 4 6 0 0.773786 0.704869 1.530857 5 1 0 0.310485 -1.247835 2.349315 6 1 0 0.299991 1.242915 2.348019 7 6 0 -0.714263 -0.694698 -0.873820 8 1 0 -0.385512 -1.352240 -1.666956 9 6 0 -0.713173 0.688624 -0.878645 10 1 0 -0.379806 1.340022 -1.674904 11 1 0 0.962292 2.444867 0.308184 12 1 0 0.973591 -2.445924 0.308786 13 6 0 2.119748 0.780847 -0.595169 14 1 0 1.962847 1.179827 -1.606270 15 1 0 3.114309 1.137037 -0.293142 16 6 0 2.114972 -0.776814 -0.603928 17 1 0 1.938979 -1.163564 -1.616848 18 1 0 3.112069 -1.142791 -0.322875 19 8 0 -1.781632 -1.142827 -0.098697 20 8 0 -1.780106 1.145082 -0.107967 21 6 0 -2.580365 0.002635 0.161232 22 1 0 -3.466090 0.000436 -0.498641 23 1 0 -2.883543 0.007233 1.211963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382803 0.000000 3 C 2.401845 2.732855 0.000000 4 C 1.411529 2.402125 1.382723 0.000000 5 H 1.087068 2.145241 3.377956 2.167388 0.000000 6 H 2.167363 3.377701 2.145598 1.087073 2.490772 7 C 2.830722 2.301300 3.012353 3.155242 3.427050 8 H 3.464087 2.518566 3.704049 3.975133 4.077468 9 C 3.159053 3.012682 2.300813 2.831433 3.900958 10 H 3.976132 3.699148 2.519023 3.465704 4.834029 11 H 3.385441 3.814537 1.088910 2.134961 4.269323 12 H 2.134718 1.088947 3.814781 3.385392 2.457415 13 C 2.920907 2.559353 1.514621 2.517414 4.007364 14 H 3.847559 3.329616 2.156161 3.388365 4.926509 15 H 3.490202 3.274568 2.128415 2.998631 4.531183 16 C 2.519625 1.514599 2.559582 2.924290 3.492804 17 H 3.385885 2.155245 3.319004 3.841453 4.288302 18 H 3.011885 2.129745 3.286950 3.509663 3.873049 19 O 3.066321 2.934179 3.850254 3.549589 3.221915 20 O 3.558578 3.855822 2.928723 3.066252 4.016821 21 C 3.696441 3.939026 3.932076 3.690438 3.835152 22 H 4.758044 4.850452 4.845147 4.753066 4.891989 23 H 3.744908 4.305864 4.296043 3.736903 3.615325 6 7 8 9 10 6 H 0.000000 7 C 3.894009 0.000000 8 H 4.829572 1.081436 0.000000 9 C 3.427113 1.383330 2.212221 0.000000 10 H 4.081110 2.212166 2.692280 1.081425 0.000000 11 H 2.458507 3.750312 4.487291 2.701876 2.637147 12 H 4.268459 2.704479 2.635690 3.752407 4.483313 13 C 3.491042 3.207257 3.460509 2.848563 2.779618 14 H 4.290159 3.349215 3.453959 2.816345 2.349127 15 H 3.861000 4.283737 4.509170 3.897885 3.762886 16 C 4.010916 2.843266 2.777331 3.197090 3.442660 17 H 4.919104 2.794927 2.332674 3.318050 3.412928 18 H 4.553356 3.891677 3.752799 4.277317 4.492832 19 O 4.001416 1.393166 2.110081 2.259233 3.257926 20 O 3.219976 2.259943 3.257600 1.393070 2.110482 21 C 3.823190 2.244981 3.161540 2.244622 3.162666 22 H 4.881659 2.862957 3.561552 2.862963 3.564159 23 H 3.598947 3.090141 4.046789 3.089569 4.047101 11 12 13 14 15 11 H 0.000000 12 H 4.890804 0.000000 13 C 2.219170 3.541590 0.000000 14 H 2.503312 4.218072 1.098239 0.000000 15 H 2.589052 4.216942 1.098746 1.746998 0.000000 16 C 3.541165 2.218496 1.557693 2.203696 2.181304 17 H 4.204811 2.506887 2.203915 2.343536 2.902820 18 H 4.229784 2.582680 2.181565 2.891776 2.280023 19 O 4.534999 3.074957 4.378101 4.657104 5.404241 20 O 3.063229 4.544431 3.947011 4.031850 4.897923 21 C 4.305404 4.318312 4.823776 5.015039 5.824314 22 H 5.122184 5.132971 5.640917 5.664906 6.680998 23 H 4.642124 4.659527 5.375605 5.727556 6.286177 16 17 18 19 20 16 C 0.000000 17 H 1.098433 0.000000 18 H 1.098696 1.746694 0.000000 19 O 3.946232 4.018477 4.898833 0.000000 20 O 4.371647 4.630136 5.404991 2.287928 0.000000 21 C 4.820706 4.994603 5.826677 1.420430 1.420586 22 H 5.635908 5.640927 6.679075 2.074706 2.074941 23 H 5.375625 5.712237 6.294890 2.062686 2.062641 21 22 23 21 C 0.000000 22 H 1.104512 0.000000 23 H 1.093606 1.807090 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.815235 0.708986 1.465457 2 6 0 -1.105792 1.366799 0.284354 3 6 0 -1.099579 -1.366044 0.289763 4 6 0 -0.809781 -0.702530 1.467766 5 1 0 -0.374090 1.251700 2.297665 6 1 0 -0.362818 -1.239045 2.300894 7 6 0 0.755739 0.693548 -0.889280 8 1 0 0.452921 1.349651 -1.693851 9 6 0 0.755220 -0.689780 -0.891816 10 1 0 0.448280 -1.342622 -1.697462 11 1 0 -0.957660 -2.444631 0.242501 12 1 0 -0.970429 2.446150 0.234523 13 6 0 -2.085433 -0.782528 -0.701032 14 1 0 -1.895412 -1.183139 -1.705787 15 1 0 -3.089237 -1.138565 -0.431113 16 6 0 -2.080837 0.775118 -0.712245 17 1 0 -1.871909 1.160240 -1.719512 18 1 0 -3.086705 1.141211 -0.464583 19 8 0 1.797040 1.143346 -0.080400 20 8 0 1.796500 -1.144575 -0.085875 21 6 0 2.587181 -0.001400 0.207447 22 1 0 3.494023 0.000011 -0.423094 23 1 0 2.855816 -0.004138 1.267542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535321 0.9992548 0.9275913 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1634203136 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 0.000141 0.000132 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584276 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012281 0.000073910 -0.000043123 2 6 -0.000007239 -0.000014568 0.000035083 3 6 0.000015279 -0.000016492 0.000014408 4 6 0.000012184 -0.000056793 0.000020689 5 1 0.000003558 0.000000505 0.000003228 6 1 0.000008502 0.000000189 0.000005866 7 6 -0.000370204 -0.000040644 0.000070713 8 1 0.000060587 -0.000002221 0.000041401 9 6 0.000074161 0.000066219 0.000131898 10 1 -0.000070109 0.000015507 0.000019818 11 1 0.000009280 -0.000002786 0.000000370 12 1 -0.000025264 0.000000562 -0.000025043 13 6 0.000001758 -0.000023837 0.000015820 14 1 -0.000028581 -0.000010309 -0.000008218 15 1 0.000005687 0.000007144 -0.000024993 16 6 -0.000020324 0.000018057 -0.000055588 17 1 0.000048976 -0.000003621 0.000022937 18 1 0.000004719 0.000019703 0.000020352 19 8 0.000179866 -0.000061617 -0.000026699 20 8 0.000013984 -0.000017745 -0.000104572 21 6 0.000077896 0.000046139 -0.000113978 22 1 -0.000032729 0.000019301 0.000021986 23 1 0.000025732 -0.000016604 -0.000022355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370204 RMS 0.000063687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193531 RMS 0.000025922 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02837 0.00070 0.00255 0.00347 0.00407 Eigenvalues --- 0.00760 0.01042 0.01194 0.01222 0.01251 Eigenvalues --- 0.01569 0.01699 0.01916 0.02055 0.02811 Eigenvalues --- 0.03017 0.03272 0.03477 0.03544 0.03836 Eigenvalues --- 0.04010 0.05174 0.05513 0.05986 0.06253 Eigenvalues --- 0.06471 0.06903 0.07497 0.07916 0.08371 Eigenvalues --- 0.09076 0.09607 0.09942 0.10950 0.11549 Eigenvalues --- 0.11653 0.12026 0.13467 0.15956 0.18120 Eigenvalues --- 0.22106 0.23151 0.24446 0.25749 0.26659 Eigenvalues --- 0.27459 0.28876 0.29257 0.29906 0.30305 Eigenvalues --- 0.31567 0.32711 0.32954 0.33648 0.34685 Eigenvalues --- 0.35091 0.35133 0.35978 0.36062 0.37375 Eigenvalues --- 0.42283 0.45059 0.47140 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.50040 -0.47393 0.22088 -0.20120 -0.19609 R5 D63 D72 R10 D65 1 -0.18415 0.17733 0.17614 -0.16256 -0.14800 RFO step: Lambda0=1.908128051D-09 Lambda=-2.93316133D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241095 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61312 -0.00001 0.00000 -0.00014 -0.00014 2.61298 R2 2.66740 -0.00005 0.00000 -0.00017 -0.00017 2.66723 R3 2.05426 0.00000 0.00000 0.00003 0.00003 2.05429 R4 4.34883 0.00001 0.00000 0.00303 0.00303 4.35185 R5 4.75940 -0.00002 0.00000 -0.00022 -0.00022 4.75918 R6 2.05781 0.00000 0.00000 -0.00002 -0.00002 2.05779 R7 2.86218 0.00001 0.00000 0.00010 0.00010 2.86228 R8 2.61297 0.00001 0.00000 0.00021 0.00021 2.61317 R9 4.34791 0.00002 0.00000 -0.00284 -0.00284 4.34506 R10 4.76026 0.00000 0.00000 -0.00051 -0.00051 4.75976 R11 2.05774 0.00000 0.00000 0.00002 0.00002 2.05776 R12 2.86222 -0.00001 0.00000 0.00005 0.00005 2.86227 R13 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R14 2.04362 0.00000 0.00000 -0.00008 -0.00008 2.04353 R15 2.61412 0.00006 0.00000 0.00016 0.00016 2.61428 R16 2.63270 -0.00019 0.00000 -0.00106 -0.00106 2.63164 R17 4.40812 0.00001 0.00000 0.00680 0.00681 4.41492 R18 2.04360 -0.00003 0.00000 0.00003 0.00003 2.04363 R19 2.63252 -0.00014 0.00000 -0.00007 -0.00007 2.63245 R20 2.07537 0.00001 0.00000 0.00008 0.00008 2.07545 R21 2.07633 0.00000 0.00000 -0.00004 -0.00004 2.07629 R22 2.94361 -0.00004 0.00000 -0.00012 -0.00012 2.94349 R23 2.07574 -0.00003 0.00000 -0.00013 -0.00013 2.07561 R24 2.07623 0.00000 0.00000 0.00005 0.00005 2.07629 R25 2.68422 0.00001 0.00000 0.00039 0.00039 2.68462 R26 2.68452 -0.00005 0.00000 -0.00026 -0.00026 2.68426 R27 2.08723 0.00001 0.00000 -0.00002 -0.00002 2.08720 R28 2.06662 -0.00003 0.00000 0.00000 0.00000 2.06662 A1 2.06907 0.00002 0.00000 0.00017 0.00017 2.06925 A2 2.09631 -0.00001 0.00000 0.00008 0.00008 2.09640 A3 2.09027 -0.00001 0.00000 -0.00006 -0.00005 2.09021 A4 1.69760 0.00001 0.00000 -0.00030 -0.00030 1.69730 A5 2.13838 0.00001 0.00000 -0.00021 -0.00021 2.13818 A6 2.07657 0.00002 0.00000 0.00030 0.00030 2.07687 A7 2.10767 -0.00001 0.00000 -0.00063 -0.00063 2.10704 A8 1.73765 -0.00002 0.00000 -0.00061 -0.00061 1.73704 A9 1.64174 0.00001 0.00000 0.00076 0.00076 1.64250 A10 1.46447 -0.00001 0.00000 0.00011 0.00012 1.46459 A11 1.44944 0.00000 0.00000 0.00011 0.00011 1.44954 A12 2.02319 -0.00001 0.00000 0.00038 0.00038 2.02358 A13 1.69866 0.00001 0.00000 0.00058 0.00058 1.69924 A14 2.13986 0.00000 0.00000 0.00056 0.00056 2.14042 A15 2.07713 0.00001 0.00000 -0.00019 -0.00019 2.07693 A16 2.10465 0.00000 0.00000 0.00050 0.00050 2.10514 A17 1.73532 0.00000 0.00000 0.00038 0.00038 1.73570 A18 1.64641 -0.00001 0.00000 -0.00074 -0.00074 1.64567 A19 1.46549 -0.00001 0.00000 -0.00034 -0.00034 1.46515 A20 1.45082 0.00001 0.00000 -0.00018 -0.00018 1.45065 A21 2.02422 -0.00001 0.00000 -0.00040 -0.00040 2.02382 A22 2.06878 -0.00001 0.00000 -0.00014 -0.00014 2.06864 A23 2.09022 0.00000 0.00000 0.00007 0.00007 2.09029 A24 2.09702 0.00001 0.00000 -0.00007 -0.00007 2.09694 A25 1.86835 -0.00002 0.00000 -0.00096 -0.00096 1.86739 A26 1.78651 0.00000 0.00000 -0.00101 -0.00100 1.78551 A27 2.22085 -0.00001 0.00000 0.00054 0.00054 2.22138 A28 2.03239 -0.00002 0.00000 0.00054 0.00054 2.03293 A29 1.90097 0.00005 0.00000 0.00082 0.00082 1.90178 A30 0.91774 0.00000 0.00000 -0.00043 -0.00043 0.91731 A31 1.81110 0.00002 0.00000 0.00307 0.00306 1.81416 A32 1.86846 0.00000 0.00000 0.00090 0.00090 1.86935 A33 1.78187 0.00003 0.00000 0.00184 0.00184 1.78371 A34 2.22076 0.00003 0.00000 -0.00046 -0.00047 2.22029 A35 1.90194 0.00000 0.00000 -0.00051 -0.00051 1.90144 A36 2.03316 -0.00004 0.00000 -0.00105 -0.00106 2.03211 A37 1.92338 0.00000 0.00000 -0.00033 -0.00033 1.92305 A38 1.88505 0.00000 0.00000 0.00040 0.00041 1.88546 A39 1.96929 0.00001 0.00000 -0.00003 -0.00004 1.96926 A40 1.83861 0.00000 0.00000 -0.00009 -0.00009 1.83852 A41 1.93657 0.00000 0.00000 -0.00002 -0.00002 1.93655 A42 1.90550 -0.00001 0.00000 0.00007 0.00008 1.90558 A43 1.96904 0.00000 0.00000 0.00007 0.00006 1.96911 A44 1.92194 0.00000 0.00000 0.00050 0.00049 1.92243 A45 1.88692 0.00001 0.00000 -0.00042 -0.00041 1.88650 A46 1.93667 0.00001 0.00000 0.00003 0.00003 1.93670 A47 1.90591 -0.00001 0.00000 -0.00024 -0.00024 1.90567 A48 1.83798 0.00000 0.00000 0.00004 0.00004 1.83802 A49 1.78027 0.00000 0.00000 -0.00355 -0.00355 1.77672 A50 1.84755 -0.00007 0.00000 -0.00015 -0.00015 1.84740 A51 1.84707 -0.00004 0.00000 0.00053 0.00053 1.84760 A52 1.87243 0.00006 0.00000 0.00030 0.00029 1.87273 A53 1.91771 0.00002 0.00000 0.00025 0.00026 1.91797 A54 1.91251 -0.00005 0.00000 -0.00055 -0.00055 1.91196 A55 1.91785 0.00000 0.00000 0.00008 0.00008 1.91794 A56 1.91225 -0.00003 0.00000 0.00017 0.00017 1.91242 A57 1.93019 -0.00001 0.00000 -0.00024 -0.00024 1.92995 D1 -1.15083 -0.00002 0.00000 -0.00076 -0.00076 -1.15159 D2 -1.20513 0.00000 0.00000 0.00030 0.00030 -1.20483 D3 -2.98671 -0.00001 0.00000 0.00006 0.00006 -2.98666 D4 0.57969 0.00000 0.00000 -0.00019 -0.00020 0.57949 D5 1.74032 -0.00001 0.00000 0.00013 0.00014 1.74045 D6 1.68601 0.00001 0.00000 0.00120 0.00120 1.68721 D7 -0.09557 0.00000 0.00000 0.00095 0.00095 -0.09462 D8 -2.81235 0.00000 0.00000 0.00070 0.00070 -2.81165 D9 -0.00366 0.00001 0.00000 0.00251 0.00252 -0.00114 D10 2.89007 0.00001 0.00000 0.00187 0.00187 2.89194 D11 -2.89569 0.00000 0.00000 0.00160 0.00160 -2.89409 D12 -0.00196 0.00000 0.00000 0.00095 0.00095 -0.00101 D13 1.00159 0.00000 0.00000 -0.00187 -0.00187 0.99973 D14 -0.99643 -0.00005 0.00000 -0.00197 -0.00197 -0.99840 D15 3.11545 0.00001 0.00000 -0.00179 -0.00179 3.11366 D16 1.11742 -0.00003 0.00000 -0.00189 -0.00189 1.11553 D17 -1.12303 0.00001 0.00000 -0.00132 -0.00132 -1.12436 D18 -3.12106 -0.00004 0.00000 -0.00143 -0.00143 -3.12249 D19 2.42923 -0.00001 0.00000 0.00136 0.00135 2.43058 D20 -1.74822 0.00000 0.00000 0.00175 0.00175 -1.74647 D21 0.29594 0.00000 0.00000 0.00210 0.00210 0.29804 D22 -0.53950 0.00000 0.00000 -0.00434 -0.00434 -0.54383 D23 -2.71374 -0.00001 0.00000 -0.00480 -0.00480 -2.71854 D24 1.56999 -0.00001 0.00000 -0.00488 -0.00488 1.56511 D25 1.22229 0.00001 0.00000 -0.00434 -0.00434 1.21795 D26 -0.95195 0.00000 0.00000 -0.00481 -0.00481 -0.95676 D27 -2.95140 0.00000 0.00000 -0.00488 -0.00488 -2.95629 D28 1.62287 0.00001 0.00000 -0.00467 -0.00467 1.61819 D29 -0.55137 0.00000 0.00000 -0.00514 -0.00514 -0.55651 D30 -2.55083 0.00000 0.00000 -0.00521 -0.00522 -2.55605 D31 3.01456 -0.00001 0.00000 -0.00457 -0.00457 3.00999 D32 0.84032 -0.00002 0.00000 -0.00503 -0.00504 0.83528 D33 -1.15913 -0.00002 0.00000 -0.00511 -0.00511 -1.16425 D34 1.15426 0.00000 0.00000 -0.00086 -0.00086 1.15340 D35 -1.73848 -0.00001 0.00000 -0.00023 -0.00023 -1.73871 D36 1.20375 0.00001 0.00000 0.00010 0.00010 1.20384 D37 -1.68899 0.00000 0.00000 0.00073 0.00073 -1.68827 D38 2.98820 0.00000 0.00000 -0.00012 -0.00012 2.98808 D39 0.09546 0.00000 0.00000 0.00051 0.00051 0.09597 D40 -0.58175 0.00000 0.00000 -0.00046 -0.00046 -0.58222 D41 2.80869 -0.00001 0.00000 0.00016 0.00017 2.80886 D42 -0.99174 0.00001 0.00000 -0.00173 -0.00173 -0.99347 D43 1.00539 0.00002 0.00000 -0.00116 -0.00116 1.00423 D44 -3.10588 0.00000 0.00000 -0.00178 -0.00178 -3.10767 D45 -1.10876 0.00001 0.00000 -0.00121 -0.00121 -1.10997 D46 1.13089 0.00001 0.00000 -0.00127 -0.00127 1.12962 D47 3.12802 0.00002 0.00000 -0.00070 -0.00070 3.12732 D48 2.73642 0.00000 0.00000 -0.00440 -0.00440 2.73202 D49 -1.54684 0.00000 0.00000 -0.00445 -0.00445 -1.55129 D50 0.56103 -0.00001 0.00000 -0.00410 -0.00410 0.55692 D51 0.97107 -0.00001 0.00000 -0.00472 -0.00473 0.96634 D52 2.97100 -0.00001 0.00000 -0.00478 -0.00478 2.96622 D53 -1.20433 -0.00002 0.00000 -0.00443 -0.00443 -1.20875 D54 0.57218 -0.00001 0.00000 -0.00508 -0.00508 0.56710 D55 2.57211 -0.00001 0.00000 -0.00513 -0.00513 2.56698 D56 -1.60321 -0.00001 0.00000 -0.00478 -0.00478 -1.60799 D57 -0.82116 -0.00001 0.00000 -0.00469 -0.00469 -0.82586 D58 1.17877 0.00000 0.00000 -0.00475 -0.00475 1.17402 D59 -2.99656 -0.00001 0.00000 -0.00440 -0.00440 -3.00095 D60 1.27466 -0.00003 0.00000 -0.00004 -0.00004 1.27462 D61 -2.45311 0.00002 0.00000 0.00417 0.00417 -2.44893 D62 -0.00576 -0.00001 0.00000 0.00209 0.00209 -0.00368 D63 1.76854 0.00001 0.00000 0.00409 0.00409 1.77263 D64 -1.92051 -0.00004 0.00000 -0.00022 -0.00022 -1.92073 D65 -1.77879 0.00003 0.00000 0.00473 0.00474 -1.77406 D66 -0.00449 0.00005 0.00000 0.00674 0.00674 0.00225 D67 2.58965 0.00000 0.00000 0.00242 0.00243 2.59207 D68 1.91383 0.00000 0.00000 0.00084 0.00084 1.91467 D69 -2.59505 0.00001 0.00000 0.00285 0.00285 -2.59220 D70 -0.00092 -0.00003 0.00000 -0.00147 -0.00147 -0.00238 D71 2.16223 0.00003 0.00000 -0.00180 -0.00180 2.16044 D72 -2.46916 0.00001 0.00000 -0.00397 -0.00397 -2.47313 D73 0.18823 0.00003 0.00000 -0.00056 -0.00056 0.18766 D74 -0.42036 0.00000 0.00000 -0.00279 -0.00279 -0.42315 D75 0.35384 -0.00001 0.00000 -0.00473 -0.00473 0.34911 D76 -2.15907 0.00000 0.00000 0.00113 0.00113 -2.15794 D77 -0.18673 0.00001 0.00000 0.00280 0.00280 -0.18394 D78 2.47348 0.00000 0.00000 -0.00081 -0.00081 2.47267 D79 -0.01446 0.00001 0.00000 0.00602 0.00602 -0.00844 D80 2.15171 0.00002 0.00000 0.00674 0.00674 2.15845 D81 -2.11308 0.00001 0.00000 0.00666 0.00666 -2.10642 D82 -2.18262 0.00001 0.00000 0.00649 0.00649 -2.17614 D83 -0.01646 0.00001 0.00000 0.00721 0.00721 -0.00925 D84 2.00193 0.00001 0.00000 0.00713 0.00713 2.00907 D85 2.08170 0.00001 0.00000 0.00656 0.00656 2.08826 D86 -2.03532 0.00002 0.00000 0.00729 0.00728 -2.02804 D87 -0.01693 0.00001 0.00000 0.00721 0.00721 -0.00972 D88 0.61137 0.00000 0.00000 0.00422 0.00421 0.61559 D89 -1.58138 0.00000 0.00000 0.00375 0.00375 -1.57763 D90 2.64171 0.00001 0.00000 0.00399 0.00399 2.64570 D91 -0.30224 -0.00003 0.00000 0.00233 0.00233 -0.29992 D92 1.78209 0.00001 0.00000 0.00274 0.00274 1.78483 D93 -2.37697 -0.00001 0.00000 0.00225 0.00225 -2.37471 D94 0.30160 0.00002 0.00000 -0.00310 -0.00310 0.29851 D95 -1.78264 -0.00005 0.00000 -0.00362 -0.00362 -1.78627 D96 2.37649 -0.00002 0.00000 -0.00349 -0.00349 2.37300 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.012634 0.001800 NO RMS Displacement 0.002411 0.001200 NO Predicted change in Energy=-1.465595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777530 -0.706932 1.530801 2 6 0 1.106952 -1.367003 0.361301 3 6 0 1.102390 1.365806 0.361758 4 6 0 0.774414 0.704501 1.531088 5 1 0 0.308109 -1.247735 2.348682 6 1 0 0.301814 1.242963 2.348666 7 6 0 -0.714750 -0.692935 -0.875789 8 1 0 -0.383463 -1.349389 -1.668710 9 6 0 -0.712764 0.690480 -0.877586 10 1 0 -0.381095 1.343013 -1.673647 11 1 0 0.963734 2.444555 0.308644 12 1 0 0.971532 -2.446177 0.308147 13 6 0 2.118341 0.780005 -0.596804 14 1 0 1.957409 1.176370 -1.608345 15 1 0 3.113215 1.138755 -0.298937 16 6 0 2.116357 -0.777615 -0.601971 17 1 0 1.945056 -1.167027 -1.614600 18 1 0 3.113114 -1.140930 -0.316189 19 8 0 -1.781697 -1.142964 -0.102200 20 8 0 -1.780710 1.145262 -0.107385 21 6 0 -2.580026 0.002215 0.161332 22 1 0 -3.467373 0.001159 -0.496343 23 1 0 -2.880856 0.004461 1.212745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382730 0.000000 3 C 2.401757 2.732813 0.000000 4 C 1.411436 2.402106 1.382832 0.000000 5 H 1.087085 2.145240 3.377772 2.167285 0.000000 6 H 2.167326 3.377838 2.145651 1.087072 2.490706 7 C 2.831744 2.302902 3.011965 3.156500 3.428010 8 H 3.463745 2.518450 3.701735 3.974651 4.077750 9 C 3.158174 3.013211 2.299309 2.830831 3.899700 10 H 3.976578 3.701281 2.518754 3.466010 4.833850 11 H 3.385293 3.814611 1.088920 2.134947 4.269029 12 H 2.134829 1.088936 3.814605 3.385442 2.457677 13 C 2.921551 2.559398 1.514649 2.517890 4.008062 14 H 3.846191 3.327391 2.155981 3.387947 4.924890 15 H 3.494270 3.277167 2.128729 3.001259 4.535839 16 C 2.519161 1.514652 2.559523 2.923597 3.492438 17 H 3.386496 2.155596 3.321343 3.842965 4.288789 18 H 3.009099 2.129504 3.284258 3.505363 3.870529 19 O 3.066996 2.934164 3.850603 3.551684 3.222590 20 O 3.557930 3.856129 2.929334 3.067168 4.015204 21 C 3.694797 3.938090 3.931888 3.690760 3.832519 22 H 4.757091 4.850966 4.845754 4.753728 4.889598 23 H 3.740458 4.302148 4.294611 3.735290 3.609410 6 7 8 9 10 6 H 0.000000 7 C 3.895923 0.000000 8 H 4.830032 1.081391 0.000000 9 C 3.426851 1.383417 2.212550 0.000000 10 H 4.081100 2.212009 2.692407 1.081442 0.000000 11 H 2.458384 3.750205 4.485408 2.700846 2.636558 12 H 4.268723 2.705385 2.635701 3.752523 4.484982 13 C 3.491404 3.205275 3.455767 2.846403 2.779164 14 H 4.289916 3.342361 3.444240 2.810680 2.345344 15 H 3.863242 4.282658 4.504874 3.895369 3.760552 16 C 4.010183 2.845578 2.777401 3.199248 3.447147 17 H 4.920953 2.800924 2.336276 3.325286 3.422684 18 H 4.548386 3.894405 3.754839 4.278617 4.496906 19 O 4.005048 1.392603 2.109887 2.259504 3.257486 20 O 3.221589 2.259576 3.257808 1.393035 2.109787 21 C 3.824773 2.244573 3.162400 2.244934 3.162307 22 H 4.882922 2.864033 3.564958 2.865028 3.565351 23 H 3.599109 3.088746 4.046315 3.088807 4.046206 11 12 13 14 15 11 H 0.000000 12 H 4.890739 0.000000 13 C 2.218938 3.541519 0.000000 14 H 2.504103 4.215180 1.098280 0.000000 15 H 2.587380 4.219845 1.098727 1.746955 0.000000 16 C 3.541206 2.218792 1.557629 2.203659 2.181290 17 H 4.207777 2.506178 2.203831 2.343438 2.900379 18 H 4.226814 2.584538 2.181355 2.893994 2.279751 19 O 4.536131 3.073600 4.376385 4.650667 5.404175 20 O 3.064836 4.543780 3.946586 4.028323 4.897676 21 C 4.306387 4.316219 4.822280 5.009862 5.823793 22 H 5.123759 5.132304 5.640647 5.660913 6.681110 23 H 4.642449 4.654548 5.372886 5.721952 6.284957 16 17 18 19 20 16 C 0.000000 17 H 1.098364 0.000000 18 H 1.098723 1.746686 0.000000 19 O 3.946908 4.022017 4.899486 0.000000 20 O 4.373694 4.636778 5.405532 2.288232 0.000000 21 C 4.821492 4.999743 5.826375 1.420638 1.420448 22 H 5.638767 5.648854 6.681290 2.075060 2.074872 23 H 5.373730 5.714516 6.291044 2.062478 2.062642 21 22 23 21 C 0.000000 22 H 1.104501 0.000000 23 H 1.093606 1.806930 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.814640 0.709039 1.465286 2 6 0 -1.105760 1.366909 0.284440 3 6 0 -1.099491 -1.365891 0.289718 4 6 0 -0.810644 -0.702389 1.468088 5 1 0 -0.372768 1.251545 2.297266 6 1 0 -0.364903 -1.239145 2.301715 7 6 0 0.756144 0.692007 -0.890795 8 1 0 0.450753 1.346894 -1.695323 9 6 0 0.755092 -0.691409 -0.890292 10 1 0 0.450249 -1.345513 -1.695733 11 1 0 -0.958479 -2.444633 0.243045 12 1 0 -0.969344 2.446085 0.233932 13 6 0 -2.083671 -0.782407 -0.702803 14 1 0 -1.889243 -1.180368 -1.707813 15 1 0 -3.087594 -1.141337 -0.437268 16 6 0 -2.082501 0.775203 -0.710563 17 1 0 -1.878169 1.163024 -1.717662 18 1 0 -3.088363 1.138315 -0.458404 19 8 0 1.796735 1.144074 -0.083237 20 8 0 1.797364 -1.144157 -0.084541 21 6 0 2.586669 -0.000109 0.208415 22 1 0 3.495206 0.000446 -0.419663 23 1 0 2.852688 -0.000375 1.269173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533374 0.9992344 0.9275881 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1605317731 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 0.000036 -0.000109 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585914 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021793 -0.000007249 0.000001802 2 6 0.000007314 0.000017593 -0.000009900 3 6 0.000002822 0.000001683 0.000010759 4 6 0.000004536 -0.000006982 -0.000008989 5 1 0.000003777 -0.000000314 0.000001564 6 1 0.000003070 0.000000920 0.000000406 7 6 0.000072139 0.000013536 0.000010472 8 1 -0.000014205 0.000007694 0.000009019 9 6 -0.000079616 -0.000028979 -0.000021302 10 1 0.000026998 -0.000001835 0.000015288 11 1 -0.000003169 0.000000124 -0.000004354 12 1 -0.000003435 0.000002615 -0.000008977 13 6 -0.000004510 0.000003330 -0.000006185 14 1 -0.000012156 -0.000001378 0.000000387 15 1 0.000002895 0.000006201 -0.000013323 16 6 -0.000017925 -0.000018516 0.000009347 17 1 0.000011132 -0.000009956 0.000003612 18 1 -0.000003661 0.000002535 0.000009803 19 8 -0.000026770 0.000018437 -0.000015898 20 8 0.000019475 0.000015552 0.000028560 21 6 -0.000005210 -0.000012395 0.000002069 22 1 -0.000004727 -0.000011173 -0.000004706 23 1 -0.000000568 0.000008555 -0.000009452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079616 RMS 0.000017309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022820 RMS 0.000006246 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02841 0.00006 0.00219 0.00367 0.00437 Eigenvalues --- 0.00761 0.01042 0.01193 0.01222 0.01244 Eigenvalues --- 0.01569 0.01699 0.01917 0.02056 0.02812 Eigenvalues --- 0.03021 0.03271 0.03477 0.03543 0.03835 Eigenvalues --- 0.04009 0.05174 0.05512 0.05986 0.06253 Eigenvalues --- 0.06468 0.06900 0.07493 0.07919 0.08373 Eigenvalues --- 0.09076 0.09608 0.09956 0.10949 0.11549 Eigenvalues --- 0.11653 0.12026 0.13466 0.15957 0.18120 Eigenvalues --- 0.22105 0.23155 0.24445 0.25762 0.26659 Eigenvalues --- 0.27459 0.28877 0.29265 0.29906 0.30305 Eigenvalues --- 0.31567 0.32712 0.32953 0.33650 0.34685 Eigenvalues --- 0.35091 0.35133 0.35978 0.36062 0.37375 Eigenvalues --- 0.42285 0.45059 0.47140 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49926 -0.47490 0.22016 -0.20238 -0.19546 R5 D72 D63 R10 D65 1 -0.18340 0.17721 0.17631 -0.16214 -0.14962 RFO step: Lambda0=3.027359799D-09 Lambda=-7.48959744D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02252237 RMS(Int)= 0.00043318 Iteration 2 RMS(Cart)= 0.00049304 RMS(Int)= 0.00014628 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61298 -0.00001 0.00000 0.00087 0.00088 2.61386 R2 2.66723 0.00000 0.00000 0.00020 0.00029 2.66752 R3 2.05429 0.00000 0.00000 -0.00006 -0.00006 2.05424 R4 4.35185 0.00001 0.00000 -0.02208 -0.02214 4.32971 R5 4.75918 0.00000 0.00000 0.01083 0.01074 4.76993 R6 2.05779 0.00000 0.00000 -0.00013 -0.00013 2.05766 R7 2.86228 -0.00002 0.00000 -0.00008 -0.00034 2.86194 R8 2.61317 -0.00001 0.00000 -0.00081 -0.00072 2.61246 R9 4.34506 0.00001 0.00000 0.02408 0.02408 4.36915 R10 4.75976 -0.00001 0.00000 -0.00807 -0.00807 4.75168 R11 2.05776 0.00000 0.00000 0.00011 0.00011 2.05787 R12 2.86227 0.00000 0.00000 -0.00034 -0.00027 2.86200 R13 2.05427 0.00000 0.00000 0.00012 0.00012 2.05439 R14 2.04353 -0.00001 0.00000 0.00020 0.00019 2.04372 R15 2.61428 -0.00002 0.00000 -0.00055 -0.00065 2.61363 R16 2.63164 0.00001 0.00000 0.00421 0.00417 2.63581 R17 4.41492 -0.00001 0.00000 0.06272 0.06285 4.47777 R18 2.04363 0.00000 0.00000 -0.00034 -0.00031 2.04332 R19 2.63245 0.00001 0.00000 -0.00374 -0.00373 2.62872 R20 2.07545 0.00000 0.00000 0.00052 0.00052 2.07597 R21 2.07629 0.00000 0.00000 -0.00003 -0.00003 2.07626 R22 2.94349 0.00001 0.00000 0.00028 0.00023 2.94372 R23 2.07561 -0.00001 0.00000 -0.00032 -0.00013 2.07548 R24 2.07629 0.00000 0.00000 -0.00002 -0.00002 2.07626 R25 2.68462 -0.00001 0.00000 -0.00201 -0.00198 2.68264 R26 2.68426 0.00001 0.00000 0.00302 0.00307 2.68733 R27 2.08720 0.00001 0.00000 -0.00050 -0.00050 2.08671 R28 2.06662 -0.00001 0.00000 0.00046 0.00046 2.06708 A1 2.06925 0.00000 0.00000 -0.00246 -0.00267 2.06657 A2 2.09640 0.00000 0.00000 0.00209 0.00220 2.09860 A3 2.09021 0.00000 0.00000 0.00043 0.00053 2.09074 A4 1.69730 0.00001 0.00000 0.00753 0.00767 1.70496 A5 2.13818 0.00000 0.00000 0.00785 0.00782 2.14600 A6 2.07687 0.00000 0.00000 0.00008 0.00006 2.07693 A7 2.10704 0.00000 0.00000 -0.00675 -0.00677 2.10027 A8 1.73704 0.00000 0.00000 -0.00381 -0.00377 1.73328 A9 1.64250 0.00000 0.00000 0.01032 0.01011 1.65261 A10 1.46459 0.00000 0.00000 0.00397 0.00412 1.46871 A11 1.44954 0.00000 0.00000 0.00276 0.00258 1.45212 A12 2.02358 0.00000 0.00000 0.00077 0.00071 2.02429 A13 1.69924 0.00001 0.00000 -0.00676 -0.00662 1.69262 A14 2.14042 0.00001 0.00000 -0.00722 -0.00725 2.13317 A15 2.07693 0.00000 0.00000 -0.00012 -0.00014 2.07680 A16 2.10514 0.00000 0.00000 0.00671 0.00657 2.11171 A17 1.73570 0.00000 0.00000 0.00363 0.00365 1.73935 A18 1.64567 0.00000 0.00000 -0.01036 -0.01055 1.63512 A19 1.46515 0.00000 0.00000 -0.00353 -0.00351 1.46165 A20 1.45065 0.00000 0.00000 -0.00330 -0.00331 1.44734 A21 2.02382 0.00000 0.00000 -0.00087 -0.00080 2.02302 A22 2.06864 0.00000 0.00000 0.00236 0.00224 2.07087 A23 2.09029 0.00000 0.00000 -0.00039 -0.00032 2.08998 A24 2.09694 0.00000 0.00000 -0.00204 -0.00199 2.09495 A25 1.86739 0.00000 0.00000 0.00782 0.00767 1.87506 A26 1.78551 0.00002 0.00000 -0.00398 -0.00381 1.78170 A27 2.22138 0.00001 0.00000 -0.00439 -0.00472 2.21666 A28 2.03293 -0.00001 0.00000 -0.00556 -0.00542 2.02751 A29 1.90178 -0.00001 0.00000 -0.00185 -0.00194 1.89985 A30 0.91731 0.00000 0.00000 -0.00650 -0.00659 0.91073 A31 1.81416 0.00000 0.00000 0.00355 0.00278 1.81694 A32 1.86935 0.00000 0.00000 -0.00775 -0.00804 1.86131 A33 1.78371 0.00000 0.00000 0.00652 0.00677 1.79047 A34 2.22029 0.00000 0.00000 0.00304 0.00300 2.22330 A35 1.90144 0.00001 0.00000 0.00313 0.00310 1.90454 A36 2.03211 0.00000 0.00000 0.00405 0.00393 2.03603 A37 1.92305 0.00000 0.00000 -0.00204 -0.00193 1.92112 A38 1.88546 0.00000 0.00000 0.00336 0.00361 1.88907 A39 1.96926 0.00000 0.00000 -0.00034 -0.00093 1.96833 A40 1.83852 0.00000 0.00000 -0.00188 -0.00198 1.83654 A41 1.93655 0.00000 0.00000 0.00077 0.00097 1.93752 A42 1.90558 0.00000 0.00000 0.00014 0.00030 1.90588 A43 1.96911 0.00000 0.00000 0.00054 0.00003 1.96914 A44 1.92243 0.00000 0.00000 0.00192 0.00175 1.92418 A45 1.88650 0.00000 0.00000 -0.00365 -0.00343 1.88307 A46 1.93670 0.00000 0.00000 -0.00044 0.00003 1.93673 A47 1.90567 0.00000 0.00000 -0.00021 -0.00010 1.90557 A48 1.83802 0.00000 0.00000 0.00180 0.00170 1.83972 A49 1.77672 0.00000 0.00000 -0.02427 -0.02457 1.75215 A50 1.84740 0.00001 0.00000 0.00404 0.00384 1.85124 A51 1.84760 -0.00001 0.00000 0.00084 0.00072 1.84833 A52 1.87273 0.00000 0.00000 0.00119 0.00112 1.87384 A53 1.91797 -0.00001 0.00000 -0.00158 -0.00155 1.91642 A54 1.91196 0.00001 0.00000 0.00353 0.00354 1.91550 A55 1.91794 0.00001 0.00000 -0.00031 -0.00028 1.91765 A56 1.91242 -0.00001 0.00000 -0.00229 -0.00228 1.91014 A57 1.92995 0.00000 0.00000 -0.00049 -0.00050 1.92945 D1 -1.15159 0.00001 0.00000 -0.00502 -0.00496 -1.15655 D2 -1.20483 0.00000 0.00000 0.00592 0.00608 -1.19875 D3 -2.98666 0.00000 0.00000 -0.00513 -0.00521 -2.99187 D4 0.57949 0.00001 0.00000 0.01037 0.01020 0.58969 D5 1.74045 0.00000 0.00000 -0.00471 -0.00464 1.73581 D6 1.68721 0.00000 0.00000 0.00622 0.00641 1.69362 D7 -0.09462 0.00000 0.00000 -0.00483 -0.00489 -0.09950 D8 -2.81165 0.00000 0.00000 0.01068 0.01052 -2.80113 D9 -0.00114 0.00000 0.00000 0.00786 0.00791 0.00677 D10 2.89194 0.00000 0.00000 0.00725 0.00729 2.89923 D11 -2.89409 0.00000 0.00000 0.00731 0.00735 -2.88675 D12 -0.00101 0.00000 0.00000 0.00670 0.00672 0.00572 D13 0.99973 0.00000 0.00000 -0.02497 -0.02502 0.97471 D14 -0.99840 0.00000 0.00000 -0.02415 -0.02410 -1.02250 D15 3.11366 0.00000 0.00000 -0.02379 -0.02382 3.08984 D16 1.11553 0.00000 0.00000 -0.02296 -0.02289 1.09263 D17 -1.12436 -0.00001 0.00000 -0.02131 -0.02145 -1.14580 D18 -3.12249 0.00000 0.00000 -0.02048 -0.02052 3.14018 D19 2.43058 0.00001 0.00000 0.01187 0.01159 2.44217 D20 -1.74647 0.00001 0.00000 0.01665 0.01653 -1.72994 D21 0.29804 0.00000 0.00000 0.01617 0.01602 0.31406 D22 -0.54383 -0.00001 0.00000 -0.04713 -0.04708 -0.59091 D23 -2.71854 -0.00001 0.00000 -0.04842 -0.04848 -2.76702 D24 1.56511 -0.00001 0.00000 -0.04954 -0.04952 1.51559 D25 1.21795 0.00000 0.00000 -0.03314 -0.03314 1.18481 D26 -0.95676 0.00000 0.00000 -0.03443 -0.03454 -0.99130 D27 -2.95629 0.00000 0.00000 -0.03556 -0.03559 -2.99187 D28 1.61819 0.00000 0.00000 -0.03773 -0.03788 1.58031 D29 -0.55651 0.00000 0.00000 -0.03902 -0.03928 -0.59579 D30 -2.55605 0.00000 0.00000 -0.04015 -0.04032 -2.59637 D31 3.00999 0.00000 0.00000 -0.03198 -0.03203 2.97796 D32 0.83528 0.00000 0.00000 -0.03327 -0.03344 0.80185 D33 -1.16425 0.00000 0.00000 -0.03440 -0.03448 -1.19872 D34 1.15340 0.00000 0.00000 -0.00540 -0.00549 1.14790 D35 -1.73871 0.00000 0.00000 -0.00504 -0.00512 -1.74383 D36 1.20384 0.00000 0.00000 0.00479 0.00474 1.20859 D37 -1.68827 0.00000 0.00000 0.00515 0.00512 -1.68315 D38 2.98808 0.00000 0.00000 -0.00528 -0.00526 2.98282 D39 0.09597 0.00000 0.00000 -0.00492 -0.00489 0.09108 D40 -0.58222 0.00000 0.00000 0.00953 0.00968 -0.57254 D41 2.80886 0.00000 0.00000 0.00989 0.01005 2.81891 D42 -0.99347 0.00000 0.00000 -0.02484 -0.02482 -1.01829 D43 1.00423 0.00001 0.00000 -0.02144 -0.02149 0.98274 D44 -3.10767 0.00000 0.00000 -0.02378 -0.02378 -3.13144 D45 -1.10997 0.00001 0.00000 -0.02038 -0.02045 -1.13042 D46 1.12962 0.00000 0.00000 -0.02116 -0.02119 1.10843 D47 3.12732 0.00001 0.00000 -0.01776 -0.01786 3.10946 D48 2.73202 0.00000 0.00000 -0.04716 -0.04728 2.68473 D49 -1.55129 0.00000 0.00000 -0.04861 -0.04866 -1.59995 D50 0.55692 0.00000 0.00000 -0.04635 -0.04640 0.51052 D51 0.96634 0.00000 0.00000 -0.03409 -0.03415 0.93219 D52 2.96622 -0.00001 0.00000 -0.03554 -0.03553 2.93069 D53 -1.20875 -0.00001 0.00000 -0.03328 -0.03327 -1.24202 D54 0.56710 0.00000 0.00000 -0.03819 -0.03820 0.52890 D55 2.56698 -0.00001 0.00000 -0.03964 -0.03958 2.52740 D56 -1.60799 0.00000 0.00000 -0.03738 -0.03732 -1.64531 D57 -0.82586 0.00000 0.00000 -0.03267 -0.03269 -0.85855 D58 1.17402 0.00000 0.00000 -0.03413 -0.03407 1.13995 D59 -3.00095 0.00000 0.00000 -0.03187 -0.03181 -3.03277 D60 1.27462 0.00000 0.00000 0.05091 0.05090 1.32552 D61 -2.44893 -0.00001 0.00000 0.02547 0.02558 -2.42335 D62 -0.00368 0.00000 0.00000 0.02896 0.02900 0.02532 D63 1.77263 -0.00002 0.00000 0.00253 0.00242 1.77506 D64 -1.92073 0.00000 0.00000 0.02373 0.02368 -1.89706 D65 -1.77406 0.00000 0.00000 0.00243 0.00268 -1.77138 D66 0.00225 -0.00002 0.00000 -0.02400 -0.02389 -0.02164 D67 2.59207 0.00000 0.00000 -0.00279 -0.00264 2.58943 D68 1.91467 0.00002 0.00000 0.02728 0.02739 1.94206 D69 -2.59220 0.00000 0.00000 0.00085 0.00081 -2.59139 D70 -0.00238 0.00001 0.00000 0.02206 0.02206 0.01968 D71 2.16044 0.00000 0.00000 -0.02331 -0.02344 2.13700 D72 -2.47313 0.00000 0.00000 -0.00796 -0.00794 -2.48107 D73 0.18766 0.00000 0.00000 -0.02954 -0.02954 0.15812 D74 -0.42315 0.00000 0.00000 -0.02163 -0.02138 -0.44453 D75 0.34911 0.00000 0.00000 -0.06037 -0.06011 0.28900 D76 -2.15794 -0.00001 0.00000 -0.00027 -0.00012 -2.15807 D77 -0.18394 -0.00001 0.00000 -0.00476 -0.00482 -0.18875 D78 2.47267 0.00000 0.00000 0.01355 0.01357 2.48624 D79 -0.00844 0.00000 0.00000 0.06012 0.06009 0.05166 D80 2.15845 0.00001 0.00000 0.06272 0.06245 2.22089 D81 -2.10642 0.00001 0.00000 0.06452 0.06447 -2.04195 D82 -2.17614 0.00000 0.00000 0.06248 0.06258 -2.11356 D83 -0.00925 0.00001 0.00000 0.06508 0.06493 0.05568 D84 2.00907 0.00001 0.00000 0.06688 0.06696 2.07603 D85 2.08826 0.00000 0.00000 0.06424 0.06426 2.15252 D86 -2.02804 0.00001 0.00000 0.06684 0.06661 -1.96143 D87 -0.00972 0.00001 0.00000 0.06865 0.06863 0.05891 D88 0.61559 0.00001 0.00000 0.03258 0.03226 0.64785 D89 -1.57763 0.00000 0.00000 0.03078 0.03091 -1.54672 D90 2.64570 0.00000 0.00000 0.03022 0.03002 2.67572 D91 -0.29992 0.00000 0.00000 0.02658 0.02656 -0.27336 D92 1.78483 0.00000 0.00000 0.02602 0.02601 1.81085 D93 -2.37471 0.00000 0.00000 0.02668 0.02669 -2.34803 D94 0.29851 0.00001 0.00000 -0.01372 -0.01369 0.28482 D95 -1.78627 0.00001 0.00000 -0.01235 -0.01233 -1.79860 D96 2.37300 0.00001 0.00000 -0.01007 -0.01007 2.36293 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.115221 0.001800 NO RMS Displacement 0.022549 0.001200 NO Predicted change in Energy=-4.111185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763297 -0.703186 1.528969 2 6 0 1.089471 -1.363772 0.358301 3 6 0 1.117162 1.368570 0.363725 4 6 0 0.782180 0.708279 1.531191 5 1 0 0.281617 -1.238161 2.343509 6 1 0 0.319366 1.252631 2.350551 7 6 0 -0.705825 -0.679642 -0.890061 8 1 0 -0.373445 -1.316947 -1.698140 9 6 0 -0.719944 0.703248 -0.872388 10 1 0 -0.385469 1.373246 -1.652384 11 1 0 0.989823 2.448897 0.313189 12 1 0 0.942977 -2.441257 0.301773 13 6 0 2.111388 0.773060 -0.611267 14 1 0 1.915919 1.147928 -1.625216 15 1 0 3.111881 1.146766 -0.353355 16 6 0 2.123637 -0.784409 -0.584286 17 1 0 1.990701 -1.196006 -1.593825 18 1 0 3.112611 -1.131988 -0.255217 19 8 0 -1.781415 -1.151031 -0.137466 20 8 0 -1.785074 1.138124 -0.090450 21 6 0 -2.577090 -0.014995 0.165130 22 1 0 -3.474224 -0.004406 -0.478591 23 1 0 -2.862313 -0.034111 1.220968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383195 0.000000 3 C 2.403161 2.732487 0.000000 4 C 1.411592 2.400728 1.382452 0.000000 5 H 1.087056 2.146965 3.378272 2.167729 0.000000 6 H 2.167323 3.377527 2.144154 1.087137 2.491088 7 C 2.830297 2.291186 3.015035 3.162744 3.426800 8 H 3.476078 2.524136 3.699351 3.983163 4.095148 9 C 3.153502 3.010174 2.312053 2.834360 3.887696 10 H 3.968909 3.702643 2.514481 3.455537 4.819918 11 H 3.386010 3.814238 1.088979 2.134572 4.268273 12 H 2.135225 1.088866 3.814310 3.384804 2.460391 13 C 2.928696 2.559380 1.514506 2.522126 4.015442 14 H 3.834585 3.305449 2.154665 3.382538 4.910717 15 H 3.532890 3.301423 2.131268 3.028414 4.579448 16 C 2.514551 1.514474 2.558718 2.915968 3.488683 17 H 3.391347 2.156653 3.342473 3.853901 4.292475 18 H 2.981017 2.126787 3.258481 3.465363 3.844369 19 O 3.074594 2.921135 3.873155 3.579591 3.227836 20 O 3.536542 3.837169 2.946583 3.066803 3.980212 21 C 3.673125 3.911545 3.949834 3.697830 3.796535 22 H 4.740799 4.834830 4.865736 4.760685 4.857236 23 H 3.699673 4.257792 4.305648 3.732253 3.548821 6 7 8 9 10 6 H 0.000000 7 C 3.909765 0.000000 8 H 4.845061 1.081492 0.000000 9 C 3.430644 1.383075 2.209777 0.000000 10 H 4.066303 2.213168 2.690609 1.081280 0.000000 11 H 2.455893 3.756433 4.481688 2.715914 2.629054 12 H 4.269800 2.691153 2.645126 3.745914 4.487085 13 C 3.494810 3.181943 3.424006 2.844205 2.771000 14 H 4.285634 3.279331 3.364835 2.777097 2.312551 15 H 3.888503 4.265994 4.475022 3.892170 3.737676 16 C 4.002273 2.847865 2.785621 3.222124 3.477344 17 H 4.934297 2.834285 2.369535 3.387512 3.500096 18 H 4.503182 3.897191 3.777409 4.293888 4.523808 19 O 4.047357 1.394812 2.108462 2.259464 3.258161 20 O 3.224944 2.260183 3.256491 1.391059 2.110407 21 C 3.843488 2.248736 3.165897 2.245285 3.167613 22 H 4.896480 2.879111 3.581186 2.870872 3.579962 23 H 3.613136 3.086032 4.044913 3.084733 4.046179 11 12 13 14 15 11 H 0.000000 12 H 4.890392 0.000000 13 C 2.218323 3.539867 0.000000 14 H 2.511491 4.188335 1.098557 0.000000 15 H 2.577393 4.243495 1.098709 1.745839 0.000000 16 C 3.541929 2.219055 1.557751 2.204679 2.181603 17 H 4.233648 2.498332 2.203907 2.345338 2.878262 18 H 4.201435 2.594558 2.181382 2.916674 2.280867 19 O 4.565340 3.046297 4.368127 4.600966 5.410252 20 O 3.095336 4.517529 3.948030 4.006614 4.904015 21 C 4.337690 4.277416 4.817224 4.974420 5.829486 22 H 5.154933 5.104789 5.641022 5.629944 6.687127 23 H 4.672082 4.595596 5.361559 5.685902 6.289989 16 17 18 19 20 16 C 0.000000 17 H 1.098295 0.000000 18 H 1.098711 1.747756 0.000000 19 O 3.947593 4.043744 4.895479 0.000000 20 O 4.383837 4.686660 5.400729 2.289640 0.000000 21 C 4.821873 5.035219 5.813524 1.419592 1.422073 22 H 5.652931 5.703426 6.686384 2.072852 2.075875 23 H 5.355519 5.729294 6.251733 2.064266 2.062618 21 22 23 21 C 0.000000 22 H 1.104237 0.000000 23 H 1.093852 1.806604 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.799302 0.681529 1.477533 2 6 0 -1.083154 1.362344 0.307427 3 6 0 -1.121224 -1.369584 0.267375 4 6 0 -0.823525 -0.729692 1.456108 5 1 0 -0.343500 1.201199 2.316507 6 1 0 -0.390776 -1.289197 2.281668 7 6 0 0.750839 0.690792 -0.890496 8 1 0 0.448413 1.342494 -1.698857 9 6 0 0.759182 -0.692251 -0.894898 10 1 0 0.448824 -1.348114 -1.696576 11 1 0 -0.996285 -2.449490 0.203571 12 1 0 -0.930802 2.439964 0.273456 13 6 0 -2.079613 -0.754135 -0.730845 14 1 0 -1.851305 -1.113400 -1.743579 15 1 0 -3.089660 -1.127669 -0.513039 16 6 0 -2.086948 0.802732 -0.678910 17 1 0 -1.918346 1.230020 -1.676533 18 1 0 -3.085197 1.149184 -0.377851 19 8 0 1.802066 1.145338 -0.094375 20 8 0 1.795574 -1.144272 -0.084581 21 6 0 2.582780 0.001159 0.216397 22 1 0 3.501164 -0.002869 -0.396705 23 1 0 2.832136 0.001983 1.281447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520097 0.9992613 0.9278471 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1114184734 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007675 -0.000055 0.002066 Ang= -0.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490554041 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060445 0.000192664 -0.000167810 2 6 -0.000098867 -0.000156063 0.000149661 3 6 0.000036921 0.000018348 0.000035894 4 6 0.000050569 -0.000033285 0.000098368 5 1 -0.000004687 -0.000003275 -0.000005998 6 1 0.000019617 -0.000000270 0.000010781 7 6 -0.001433315 -0.000037995 0.000070313 8 1 0.000284322 -0.000066591 0.000066871 9 6 0.000860716 0.000271981 0.000155014 10 1 -0.000325762 0.000032302 0.000052636 11 1 0.000008973 -0.000009106 0.000010626 12 1 -0.000040274 -0.000017866 -0.000012340 13 6 0.000035413 -0.000082626 0.000028806 14 1 0.000049377 0.000002388 -0.000034992 15 1 0.000004354 -0.000053342 0.000071372 16 6 -0.000006058 0.000107931 -0.000264883 17 1 -0.000015610 0.000154978 0.000087132 18 1 0.000047204 0.000006805 -0.000047854 19 8 0.000809676 -0.000319593 0.000338252 20 8 -0.000137247 -0.000460861 -0.000255634 21 6 -0.000005474 0.000410478 -0.000369324 22 1 -0.000133615 0.000174239 0.000039076 23 1 0.000054211 -0.000131244 -0.000055966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433315 RMS 0.000267286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390807 RMS 0.000082746 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02845 0.00047 0.00306 0.00365 0.00441 Eigenvalues --- 0.00756 0.01043 0.01193 0.01222 0.01244 Eigenvalues --- 0.01569 0.01700 0.01917 0.02058 0.02814 Eigenvalues --- 0.03032 0.03271 0.03478 0.03541 0.03834 Eigenvalues --- 0.04008 0.05171 0.05513 0.05988 0.06251 Eigenvalues --- 0.06471 0.06907 0.07501 0.07921 0.08378 Eigenvalues --- 0.09075 0.09621 0.09980 0.10958 0.11549 Eigenvalues --- 0.11651 0.12031 0.13466 0.15953 0.18120 Eigenvalues --- 0.22111 0.23189 0.24440 0.25812 0.26652 Eigenvalues --- 0.27453 0.28887 0.29322 0.29906 0.30304 Eigenvalues --- 0.31567 0.32716 0.32931 0.33657 0.34693 Eigenvalues --- 0.35091 0.35133 0.35978 0.36062 0.37423 Eigenvalues --- 0.42301 0.45057 0.47139 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49818 -0.47593 0.22048 -0.20210 -0.19553 R5 D72 D63 R10 D65 1 -0.18329 0.17757 0.17723 -0.16218 -0.14804 RFO step: Lambda0=5.092340067D-09 Lambda=-6.08087341D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01763855 RMS(Int)= 0.00026605 Iteration 2 RMS(Cart)= 0.00030599 RMS(Int)= 0.00008922 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61386 -0.00002 0.00000 -0.00078 -0.00078 2.61308 R2 2.66752 -0.00007 0.00000 -0.00037 -0.00031 2.66721 R3 2.05424 0.00000 0.00000 0.00005 0.00005 2.05428 R4 4.32971 -0.00003 0.00000 0.01863 0.01858 4.34829 R5 4.76993 -0.00006 0.00000 -0.00976 -0.00981 4.76012 R6 2.05766 0.00002 0.00000 0.00010 0.00010 2.05776 R7 2.86194 0.00016 0.00000 0.00056 0.00040 2.86234 R8 2.61246 0.00001 0.00000 0.00057 0.00063 2.61308 R9 4.36915 0.00005 0.00000 -0.02051 -0.02051 4.34864 R10 4.75168 0.00004 0.00000 0.00641 0.00641 4.75809 R11 2.05787 -0.00001 0.00000 -0.00008 -0.00008 2.05779 R12 2.86200 0.00002 0.00000 0.00021 0.00025 2.86225 R13 2.05439 0.00000 0.00000 -0.00011 -0.00011 2.05428 R14 2.04372 0.00006 0.00000 -0.00017 -0.00017 2.04356 R15 2.61363 0.00012 0.00000 0.00068 0.00062 2.61425 R16 2.63581 -0.00039 0.00000 -0.00373 -0.00376 2.63205 R17 4.47777 0.00002 0.00000 -0.04868 -0.04860 4.42918 R18 2.04332 -0.00011 0.00000 0.00018 0.00020 2.04353 R19 2.62872 -0.00026 0.00000 0.00325 0.00326 2.63198 R20 2.07597 0.00002 0.00000 -0.00039 -0.00039 2.07558 R21 2.07626 0.00000 0.00000 0.00002 0.00002 2.07628 R22 2.94372 -0.00013 0.00000 -0.00020 -0.00024 2.94348 R23 2.07548 -0.00012 0.00000 -0.00014 -0.00003 2.07545 R24 2.07626 0.00003 0.00000 0.00005 0.00005 2.07631 R25 2.68264 0.00023 0.00000 0.00192 0.00193 2.68457 R26 2.68733 -0.00030 0.00000 -0.00302 -0.00299 2.68434 R27 2.08671 0.00009 0.00000 0.00051 0.00051 2.08721 R28 2.06708 -0.00007 0.00000 -0.00047 -0.00047 2.06661 A1 2.06657 0.00007 0.00000 0.00243 0.00230 2.06887 A2 2.09860 -0.00004 0.00000 -0.00186 -0.00179 2.09681 A3 2.09074 -0.00002 0.00000 -0.00056 -0.00050 2.09024 A4 1.70496 0.00000 0.00000 -0.00637 -0.00628 1.69868 A5 2.14600 0.00003 0.00000 -0.00621 -0.00624 2.13976 A6 2.07693 0.00004 0.00000 0.00008 0.00007 2.07700 A7 2.10027 -0.00005 0.00000 0.00517 0.00516 2.10544 A8 1.73328 -0.00004 0.00000 0.00268 0.00271 1.73598 A9 1.65261 0.00002 0.00000 -0.00764 -0.00776 1.64486 A10 1.46871 -0.00003 0.00000 -0.00356 -0.00346 1.46524 A11 1.45212 -0.00001 0.00000 -0.00185 -0.00195 1.45017 A12 2.02429 0.00001 0.00000 -0.00034 -0.00038 2.02392 A13 1.69262 0.00001 0.00000 0.00539 0.00547 1.69809 A14 2.13317 -0.00003 0.00000 0.00598 0.00596 2.13913 A15 2.07680 -0.00001 0.00000 0.00008 0.00007 2.07686 A16 2.11171 0.00001 0.00000 -0.00499 -0.00508 2.10663 A17 1.73935 0.00003 0.00000 -0.00272 -0.00270 1.73665 A18 1.63512 -0.00003 0.00000 0.00820 0.00808 1.64321 A19 1.46165 0.00000 0.00000 0.00274 0.00275 1.46440 A20 1.44734 0.00004 0.00000 0.00252 0.00252 1.44986 A21 2.02302 0.00000 0.00000 0.00047 0.00051 2.02353 A22 2.07087 -0.00004 0.00000 -0.00177 -0.00184 2.06903 A23 2.08998 0.00001 0.00000 0.00024 0.00028 2.09025 A24 2.09495 0.00002 0.00000 0.00156 0.00158 2.09653 A25 1.87506 -0.00007 0.00000 -0.00657 -0.00666 1.86840 A26 1.78170 -0.00010 0.00000 0.00222 0.00232 1.78401 A27 2.21666 -0.00009 0.00000 0.00431 0.00408 2.22074 A28 2.02751 -0.00001 0.00000 0.00483 0.00491 2.03242 A29 1.89985 0.00019 0.00000 0.00205 0.00197 1.90182 A30 0.91073 0.00002 0.00000 0.00540 0.00535 0.91608 A31 1.81694 0.00003 0.00000 -0.00023 -0.00071 1.81623 A32 1.86131 0.00004 0.00000 0.00724 0.00705 1.86836 A33 1.79047 0.00011 0.00000 -0.00493 -0.00478 1.78570 A34 2.22330 0.00019 0.00000 -0.00228 -0.00231 2.22098 A35 1.90454 -0.00016 0.00000 -0.00306 -0.00309 1.90145 A36 2.03603 -0.00011 0.00000 -0.00347 -0.00356 2.03248 A37 1.92112 0.00002 0.00000 0.00134 0.00141 1.92253 A38 1.88907 -0.00001 0.00000 -0.00293 -0.00278 1.88629 A39 1.96833 0.00003 0.00000 0.00119 0.00083 1.96916 A40 1.83654 0.00001 0.00000 0.00166 0.00160 1.83813 A41 1.93752 -0.00003 0.00000 -0.00095 -0.00083 1.93669 A42 1.90588 -0.00002 0.00000 -0.00036 -0.00026 1.90561 A43 1.96914 -0.00001 0.00000 0.00038 0.00008 1.96922 A44 1.92418 0.00000 0.00000 -0.00104 -0.00115 1.92303 A45 1.88307 0.00004 0.00000 0.00244 0.00256 1.88563 A46 1.93673 0.00003 0.00000 -0.00037 -0.00009 1.93663 A47 1.90557 -0.00005 0.00000 -0.00015 -0.00008 1.90550 A48 1.83972 0.00000 0.00000 -0.00127 -0.00132 1.83840 A49 1.75215 0.00003 0.00000 0.01855 0.01837 1.77051 A50 1.85124 -0.00020 0.00000 -0.00357 -0.00373 1.84750 A51 1.84833 0.00011 0.00000 -0.00051 -0.00059 1.84773 A52 1.87384 0.00002 0.00000 -0.00102 -0.00109 1.87275 A53 1.91642 0.00023 0.00000 0.00155 0.00158 1.91800 A54 1.91550 -0.00018 0.00000 -0.00336 -0.00335 1.91214 A55 1.91765 -0.00004 0.00000 0.00024 0.00026 1.91791 A56 1.91014 0.00001 0.00000 0.00210 0.00211 1.91226 A57 1.92945 -0.00003 0.00000 0.00044 0.00044 1.92990 D1 -1.15655 -0.00006 0.00000 0.00359 0.00362 -1.15293 D2 -1.19875 -0.00002 0.00000 -0.00503 -0.00493 -1.20368 D3 -2.99187 -0.00003 0.00000 0.00429 0.00424 -2.98762 D4 0.58969 -0.00005 0.00000 -0.00814 -0.00824 0.58144 D5 1.73581 -0.00003 0.00000 0.00356 0.00360 1.73942 D6 1.69362 0.00001 0.00000 -0.00506 -0.00495 1.68866 D7 -0.09950 0.00000 0.00000 0.00426 0.00422 -0.09528 D8 -2.80113 -0.00002 0.00000 -0.00817 -0.00827 -2.80940 D9 0.00677 0.00002 0.00000 -0.00556 -0.00552 0.00124 D10 2.89923 0.00002 0.00000 -0.00522 -0.00520 2.89403 D11 -2.88675 -0.00001 0.00000 -0.00533 -0.00531 -2.89206 D12 0.00572 -0.00001 0.00000 -0.00500 -0.00498 0.00073 D13 0.97471 0.00003 0.00000 0.01971 0.01966 0.99437 D14 -1.02250 -0.00011 0.00000 0.01893 0.01896 -1.00353 D15 3.08984 0.00007 0.00000 0.01875 0.01871 3.10855 D16 1.09263 -0.00008 0.00000 0.01797 0.01801 1.11065 D17 -1.14580 0.00008 0.00000 0.01714 0.01704 -1.12877 D18 3.14018 -0.00007 0.00000 0.01636 0.01634 -3.12667 D19 2.44217 -0.00009 0.00000 -0.00874 -0.00890 2.43327 D20 -1.72994 -0.00006 0.00000 -0.01278 -0.01283 -1.74278 D21 0.31406 -0.00004 0.00000 -0.01214 -0.01222 0.30184 D22 -0.59091 0.00005 0.00000 0.03629 0.03631 -0.55460 D23 -2.76702 0.00002 0.00000 0.03729 0.03725 -2.72976 D24 1.51559 0.00001 0.00000 0.03800 0.03801 1.55361 D25 1.18481 0.00005 0.00000 0.02517 0.02516 1.20997 D26 -0.99130 0.00003 0.00000 0.02617 0.02610 -0.96520 D27 -2.99187 0.00001 0.00000 0.02688 0.02686 -2.96501 D28 1.58031 0.00006 0.00000 0.02908 0.02898 1.60930 D29 -0.59579 0.00003 0.00000 0.03008 0.02993 -0.56587 D30 -2.59637 0.00002 0.00000 0.03079 0.03069 -2.56568 D31 2.97796 0.00002 0.00000 0.02417 0.02414 3.00209 D32 0.80185 -0.00001 0.00000 0.02517 0.02508 0.82693 D33 -1.19872 -0.00002 0.00000 0.02588 0.02584 -1.17289 D34 1.14790 -0.00005 0.00000 0.00404 0.00398 1.15189 D35 -1.74383 -0.00004 0.00000 0.00390 0.00385 -1.73998 D36 1.20859 0.00003 0.00000 -0.00383 -0.00386 1.20473 D37 -1.68315 0.00003 0.00000 -0.00397 -0.00399 -1.68714 D38 2.98282 0.00000 0.00000 0.00414 0.00415 2.98697 D39 0.09108 0.00000 0.00000 0.00400 0.00402 0.09510 D40 -0.57254 -0.00001 0.00000 -0.00798 -0.00789 -0.58043 D41 2.81891 -0.00001 0.00000 -0.00812 -0.00802 2.81089 D42 -1.01829 0.00006 0.00000 0.01956 0.01958 -0.99871 D43 0.98274 -0.00006 0.00000 0.01681 0.01677 0.99950 D44 -3.13144 0.00006 0.00000 0.01868 0.01869 -3.11275 D45 -1.13042 -0.00006 0.00000 0.01593 0.01588 -1.11454 D46 1.10843 0.00006 0.00000 0.01680 0.01680 1.12523 D47 3.10946 -0.00006 0.00000 0.01404 0.01398 3.12344 D48 2.68473 0.00001 0.00000 0.03646 0.03639 2.72112 D49 -1.59995 0.00003 0.00000 0.03753 0.03750 -1.56246 D50 0.51052 0.00000 0.00000 0.03582 0.03579 0.54631 D51 0.93219 0.00002 0.00000 0.02588 0.02585 0.95804 D52 2.93069 0.00004 0.00000 0.02695 0.02696 2.95765 D53 -1.24202 0.00002 0.00000 0.02524 0.02525 -1.21677 D54 0.52890 0.00002 0.00000 0.02896 0.02896 0.55786 D55 2.52740 0.00003 0.00000 0.03003 0.03007 2.55747 D56 -1.64531 0.00001 0.00000 0.02832 0.02836 -1.61695 D57 -0.85855 0.00000 0.00000 0.02466 0.02465 -0.83390 D58 1.13995 0.00001 0.00000 0.02573 0.02576 1.16570 D59 -3.03277 -0.00001 0.00000 0.02402 0.02405 -3.00872 D60 1.32552 -0.00014 0.00000 -0.04176 -0.04179 1.28373 D61 -2.42335 0.00012 0.00000 -0.01884 -0.01878 -2.44214 D62 0.02532 -0.00006 0.00000 -0.02286 -0.02283 0.00250 D63 1.77506 0.00008 0.00000 -0.00019 -0.00025 1.77481 D64 -1.89706 -0.00013 0.00000 -0.01929 -0.01933 -1.91638 D65 -1.77138 0.00007 0.00000 -0.00019 -0.00003 -1.77141 D66 -0.02164 0.00022 0.00000 0.02248 0.02255 0.00090 D67 2.58943 0.00001 0.00000 0.00337 0.00347 2.59290 D68 1.94206 -0.00012 0.00000 -0.02250 -0.02244 1.91962 D69 -2.59139 0.00002 0.00000 0.00017 0.00014 -2.59125 D70 0.01968 -0.00019 0.00000 -0.01893 -0.01893 0.00074 D71 2.13700 0.00015 0.00000 0.02097 0.02089 2.15789 D72 -2.48107 0.00007 0.00000 0.00701 0.00703 -2.47404 D73 0.15812 0.00020 0.00000 0.02654 0.02654 0.18467 D74 -0.44453 0.00000 0.00000 0.01616 0.01630 -0.42823 D75 0.28900 0.00000 0.00000 0.04694 0.04710 0.33610 D76 -2.15807 0.00002 0.00000 -0.00172 -0.00163 -2.15970 D77 -0.18875 0.00005 0.00000 0.00293 0.00288 -0.18587 D78 2.48624 -0.00002 0.00000 -0.01348 -0.01346 2.47278 D79 0.05166 0.00000 0.00000 -0.04612 -0.04614 0.00552 D80 2.22089 0.00001 0.00000 -0.04749 -0.04766 2.17323 D81 -2.04195 -0.00001 0.00000 -0.04933 -0.04937 -2.09131 D82 -2.11356 -0.00003 0.00000 -0.04804 -0.04798 -2.16153 D83 0.05568 -0.00002 0.00000 -0.04942 -0.04950 0.00618 D84 2.07603 -0.00004 0.00000 -0.05126 -0.05121 2.02482 D85 2.15252 -0.00002 0.00000 -0.04930 -0.04929 2.10323 D86 -1.96143 -0.00001 0.00000 -0.05067 -0.05081 -2.01224 D87 0.05891 -0.00003 0.00000 -0.05251 -0.05252 0.00640 D88 0.64785 -0.00005 0.00000 -0.02450 -0.02466 0.62318 D89 -1.54672 -0.00005 0.00000 -0.02395 -0.02386 -1.57058 D90 2.67572 -0.00001 0.00000 -0.02284 -0.02295 2.65277 D91 -0.27336 -0.00016 0.00000 -0.02474 -0.02474 -0.29810 D92 1.81085 -0.00007 0.00000 -0.02418 -0.02419 1.78666 D93 -2.34803 -0.00009 0.00000 -0.02480 -0.02479 -2.37282 D94 0.28482 0.00009 0.00000 0.01375 0.01377 0.29859 D95 -1.79860 -0.00017 0.00000 0.01235 0.01237 -1.78623 D96 2.36293 -0.00011 0.00000 0.01030 0.01030 2.37323 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.089524 0.001800 NO RMS Displacement 0.017619 0.001200 NO Predicted change in Energy=-3.235967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775078 -0.706304 1.530515 2 6 0 1.103503 -1.366573 0.360783 3 6 0 1.105735 1.366260 0.362311 4 6 0 0.776996 0.705121 1.531464 5 1 0 0.303134 -1.245839 2.347777 6 1 0 0.307121 1.244846 2.349789 7 6 0 -0.713481 -0.689829 -0.878275 8 1 0 -0.381147 -1.342378 -1.673995 9 6 0 -0.714000 0.693572 -0.875262 10 1 0 -0.382940 1.350028 -1.668272 11 1 0 0.969727 2.445402 0.310004 12 1 0 0.965310 -2.445335 0.306763 13 6 0 2.116425 0.778421 -0.600537 14 1 0 1.946827 1.169700 -1.612719 15 1 0 3.112751 1.141008 -0.312360 16 6 0 2.118180 -0.779201 -0.598225 17 1 0 1.955730 -1.173777 -1.610222 18 1 0 3.113510 -1.138560 -0.302591 19 8 0 -1.781245 -1.144593 -0.108195 20 8 0 -1.781635 1.143673 -0.102337 21 6 0 -2.580110 -0.001203 0.161286 22 1 0 -3.467828 0.000401 -0.495893 23 1 0 -2.880405 -0.004003 1.212848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382783 0.000000 3 C 2.401991 2.732834 0.000000 4 C 1.411427 2.401877 1.382784 0.000000 5 H 1.087081 2.145532 3.377766 2.167292 0.000000 6 H 2.167298 3.377851 2.145366 1.087080 2.490689 7 C 2.831669 2.301017 3.012657 3.158203 3.427836 8 H 3.465592 2.518947 3.700551 3.975992 4.080711 9 C 3.156702 3.012527 2.301202 2.831171 3.896646 10 H 3.975141 3.702228 2.517873 3.464053 4.830928 11 H 3.385378 3.814659 1.088935 2.134874 4.268737 12 H 2.134944 1.088919 3.814585 3.385369 2.458252 13 C 2.923184 2.559521 1.514637 2.518902 4.009764 14 H 3.843476 3.322437 2.155647 3.386772 4.921593 15 H 3.503351 3.283011 2.129327 3.007563 4.546132 16 C 2.518089 1.514685 2.559429 2.921910 3.491571 17 H 3.387728 2.155997 3.326434 3.845758 4.289758 18 H 3.002563 2.128892 3.278320 3.496028 3.864475 19 O 3.067939 2.931038 3.854920 3.557318 3.222837 20 O 3.553224 3.852251 2.932976 3.067283 4.007379 21 C 3.691780 3.933577 3.936472 3.694109 3.826611 22 H 4.754788 4.847636 4.849697 4.756610 4.884642 23 H 3.735866 4.295827 4.300040 3.739112 3.600714 6 7 8 9 10 6 H 0.000000 7 C 3.899358 0.000000 8 H 4.833040 1.081405 0.000000 9 C 3.427469 1.383404 2.212206 0.000000 10 H 4.078242 2.212322 2.692413 1.081388 0.000000 11 H 2.457866 3.751648 4.484237 2.703460 2.634981 12 H 4.269028 2.702676 2.636829 3.751000 4.485903 13 C 3.492214 3.200197 3.447893 2.844991 2.777340 14 H 4.289027 3.327836 3.425457 2.801881 2.337396 15 H 3.869029 4.279284 4.497619 3.893723 3.755268 16 C 4.008427 2.846879 2.778684 3.204224 3.454594 17 H 4.924362 2.809740 2.343819 3.339852 3.441270 18 H 4.537793 3.895976 3.759643 4.281879 4.503701 19 O 4.014022 1.392822 2.109768 2.259702 3.257641 20 O 3.222741 2.259372 3.257595 1.392785 2.109759 21 C 3.831225 2.244815 3.162663 2.244885 3.162382 22 H 4.888434 2.865146 3.566311 2.864957 3.565458 23 H 3.607295 3.088481 4.046159 3.088710 4.046181 11 12 13 14 15 11 H 0.000000 12 H 4.890740 0.000000 13 C 2.218744 3.541308 0.000000 14 H 2.505793 4.209070 1.098351 0.000000 15 H 2.584827 4.225715 1.098718 1.746749 0.000000 16 C 3.541452 2.219035 1.557624 2.203809 2.181305 17 H 4.214015 2.504521 2.203715 2.343495 2.895059 18 H 4.220884 2.587225 2.181231 2.899250 2.279589 19 O 4.542113 3.067195 4.374038 4.638757 5.405261 20 O 3.071566 4.538067 3.946706 4.022855 4.898891 21 C 4.313853 4.308706 4.821371 5.001126 5.825603 22 H 5.130242 5.126265 5.639161 5.650933 6.681219 23 H 4.651691 4.644418 5.372975 5.715206 6.289295 16 17 18 19 20 16 C 0.000000 17 H 1.098280 0.000000 18 H 1.098736 1.746881 0.000000 19 O 3.947044 4.027644 4.898617 0.000000 20 O 4.376289 4.648891 5.404733 2.288273 0.000000 21 C 4.822454 5.008693 5.824608 1.420614 1.420493 22 H 5.641076 5.659983 6.681961 2.075063 2.074898 23 H 5.372781 5.720691 6.285761 2.062584 2.062563 21 22 23 21 C 0.000000 22 H 1.104505 0.000000 23 H 1.093604 1.806899 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.811832 0.703908 1.467474 2 6 0 -1.101307 1.366203 0.288637 3 6 0 -1.104001 -1.366628 0.285494 4 6 0 -0.813994 -0.707516 1.465985 5 1 0 -0.367083 1.241974 2.300797 6 1 0 -0.371510 -1.248709 2.298489 7 6 0 0.755544 0.691161 -0.890813 8 1 0 0.449796 1.345112 -1.695986 9 6 0 0.755753 -0.692242 -0.890111 10 1 0 0.450992 -1.347300 -1.694734 11 1 0 -0.966502 -2.445708 0.235897 12 1 0 -0.961241 2.445026 0.241029 13 6 0 -2.082219 -0.776967 -0.709251 14 1 0 -1.879311 -1.166585 -1.715929 15 1 0 -3.087582 -1.139830 -0.454779 16 6 0 -2.083814 0.780649 -0.704378 17 1 0 -1.887938 1.176887 -1.709787 18 1 0 -3.088319 1.139718 -0.441207 19 8 0 1.797334 1.144414 -0.085090 20 8 0 1.797185 -1.143859 -0.083071 21 6 0 2.586680 0.000409 0.208729 22 1 0 3.495639 -0.000278 -0.418745 23 1 0 2.852048 0.001384 1.269648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532668 0.9991611 0.9275348 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1501002009 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006281 0.000086 -0.001683 Ang= 0.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586184 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001725 -0.000011629 -0.000002419 2 6 0.000017529 0.000026098 -0.000008266 3 6 -0.000007171 -0.000005848 -0.000001728 4 6 0.000016342 0.000004727 0.000001991 5 1 0.000001925 -0.000000616 0.000001004 6 1 0.000001259 -0.000000033 -0.000000276 7 6 0.000046685 0.000001440 -0.000005916 8 1 0.000001223 -0.000001281 0.000004903 9 6 -0.000063600 -0.000037875 0.000000549 10 1 0.000011670 -0.000002219 -0.000005090 11 1 -0.000003736 -0.000001114 -0.000003962 12 1 0.000003194 0.000001267 -0.000005434 13 6 -0.000000259 0.000014595 -0.000001262 14 1 0.000007639 0.000007648 0.000001992 15 1 -0.000002276 0.000001985 0.000002699 16 6 -0.000014340 -0.000021136 0.000024241 17 1 -0.000016721 -0.000001499 -0.000006102 18 1 -0.000003427 -0.000010380 -0.000010624 19 8 -0.000025118 0.000039965 0.000006711 20 8 0.000031909 0.000043515 0.000025426 21 6 -0.000003646 -0.000043993 -0.000012324 22 1 0.000001069 -0.000012621 -0.000003373 23 1 -0.000001876 0.000009003 -0.000002740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063600 RMS 0.000016979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030070 RMS 0.000006030 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02849 0.00043 0.00194 0.00367 0.00442 Eigenvalues --- 0.00747 0.01039 0.01188 0.01219 0.01231 Eigenvalues --- 0.01569 0.01700 0.01917 0.02057 0.02813 Eigenvalues --- 0.03034 0.03267 0.03478 0.03542 0.03832 Eigenvalues --- 0.04004 0.05173 0.05510 0.05990 0.06254 Eigenvalues --- 0.06468 0.06895 0.07487 0.07924 0.08378 Eigenvalues --- 0.09075 0.09616 0.09986 0.10959 0.11549 Eigenvalues --- 0.11653 0.12031 0.13471 0.15956 0.18121 Eigenvalues --- 0.22108 0.23158 0.24444 0.25795 0.26656 Eigenvalues --- 0.27460 0.28872 0.29268 0.29906 0.30305 Eigenvalues --- 0.31568 0.32714 0.32951 0.33653 0.34685 Eigenvalues --- 0.35091 0.35133 0.35978 0.36062 0.37397 Eigenvalues --- 0.42284 0.45059 0.47138 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49925 -0.47434 0.22087 -0.20377 -0.19289 R5 D63 D72 R10 D65 1 -0.18107 0.17700 0.17531 -0.16118 -0.15053 RFO step: Lambda0=8.095886669D-10 Lambda=-9.14275039D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00281563 RMS(Int)= 0.00000664 Iteration 2 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61308 -0.00001 0.00000 -0.00002 -0.00002 2.61306 R2 2.66721 0.00000 0.00000 0.00003 0.00003 2.66724 R3 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.34829 0.00001 0.00000 0.00020 0.00020 4.34849 R5 4.76012 0.00000 0.00000 -0.00124 -0.00124 4.75888 R6 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R7 2.86234 -0.00002 0.00000 -0.00014 -0.00015 2.86219 R8 2.61308 0.00000 0.00000 -0.00003 -0.00003 2.61305 R9 4.34864 0.00001 0.00000 -0.00047 -0.00048 4.34817 R10 4.75809 0.00000 0.00000 0.00060 0.00060 4.75869 R11 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R12 2.86225 -0.00001 0.00000 -0.00002 -0.00002 2.86223 R13 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R14 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R15 2.61425 -0.00001 0.00000 -0.00002 -0.00002 2.61423 R16 2.63205 0.00000 0.00000 0.00014 0.00014 2.63219 R17 4.42918 -0.00001 0.00000 -0.00860 -0.00860 4.42057 R18 2.04353 0.00001 0.00000 0.00006 0.00006 2.04359 R19 2.63198 0.00000 0.00000 0.00012 0.00012 2.63210 R20 2.07558 0.00000 0.00000 -0.00007 -0.00007 2.07551 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.94348 0.00002 0.00000 0.00009 0.00009 2.94357 R23 2.07545 0.00000 0.00000 0.00012 0.00012 2.07557 R24 2.07631 0.00000 0.00000 -0.00003 -0.00003 2.07628 R25 2.68457 -0.00003 0.00000 -0.00033 -0.00033 2.68424 R26 2.68434 0.00002 0.00000 0.00021 0.00021 2.68455 R27 2.08721 0.00000 0.00000 0.00004 0.00004 2.08725 R28 2.06661 0.00000 0.00000 -0.00007 -0.00007 2.06654 A1 2.06887 0.00000 0.00000 0.00006 0.00006 2.06894 A2 2.09681 0.00000 0.00000 -0.00016 -0.00015 2.09665 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A4 1.69868 0.00000 0.00000 -0.00033 -0.00033 1.69835 A5 2.13976 0.00000 0.00000 -0.00035 -0.00035 2.13941 A6 2.07700 0.00000 0.00000 -0.00008 -0.00008 2.07692 A7 2.10544 0.00000 0.00000 0.00084 0.00084 2.10628 A8 1.73598 0.00000 0.00000 0.00044 0.00044 1.73643 A9 1.64486 0.00000 0.00000 -0.00117 -0.00118 1.64368 A10 1.46524 0.00000 0.00000 -0.00051 -0.00050 1.46474 A11 1.45017 0.00000 0.00000 -0.00036 -0.00036 1.44980 A12 2.02392 0.00000 0.00000 -0.00031 -0.00031 2.02361 A13 1.69809 0.00000 0.00000 0.00045 0.00045 1.69854 A14 2.13913 0.00000 0.00000 0.00055 0.00055 2.13968 A15 2.07686 0.00000 0.00000 0.00009 0.00009 2.07696 A16 2.10663 0.00000 0.00000 -0.00071 -0.00071 2.10592 A17 1.73665 0.00000 0.00000 -0.00053 -0.00053 1.73611 A18 1.64321 0.00000 0.00000 0.00106 0.00106 1.64427 A19 1.46440 0.00000 0.00000 0.00041 0.00041 1.46481 A20 1.44986 0.00000 0.00000 0.00012 0.00012 1.44998 A21 2.02353 0.00000 0.00000 0.00020 0.00020 2.02373 A22 2.06903 0.00000 0.00000 -0.00012 -0.00012 2.06891 A23 2.09025 0.00000 0.00000 -0.00002 -0.00002 2.09024 A24 2.09653 0.00000 0.00000 0.00018 0.00018 2.09671 A25 1.86840 0.00000 0.00000 0.00003 0.00003 1.86843 A26 1.78401 0.00001 0.00000 0.00101 0.00102 1.78503 A27 2.22074 0.00001 0.00000 0.00017 0.00017 2.22091 A28 2.03242 0.00000 0.00000 0.00020 0.00020 2.03262 A29 1.90182 -0.00001 0.00000 -0.00042 -0.00042 1.90140 A30 0.91608 0.00000 0.00000 0.00080 0.00079 0.91687 A31 1.81623 0.00000 0.00000 -0.00132 -0.00133 1.81491 A32 1.86836 0.00000 0.00000 -0.00003 -0.00003 1.86833 A33 1.78570 0.00000 0.00000 -0.00132 -0.00132 1.78438 A34 2.22098 -0.00001 0.00000 -0.00022 -0.00022 2.22077 A35 1.90145 0.00001 0.00000 0.00025 0.00025 1.90170 A36 2.03248 0.00000 0.00000 0.00032 0.00032 2.03280 A37 1.92253 0.00000 0.00000 0.00027 0.00027 1.92280 A38 1.88629 0.00000 0.00000 -0.00042 -0.00041 1.88587 A39 1.96916 0.00000 0.00000 0.00002 0.00001 1.96918 A40 1.83813 0.00000 0.00000 0.00014 0.00014 1.83827 A41 1.93669 0.00000 0.00000 -0.00003 -0.00003 1.93667 A42 1.90561 0.00000 0.00000 0.00001 0.00002 1.90563 A43 1.96922 0.00000 0.00000 -0.00006 -0.00007 1.96916 A44 1.92303 0.00000 0.00000 -0.00040 -0.00040 1.92263 A45 1.88563 0.00000 0.00000 0.00044 0.00044 1.88608 A46 1.93663 0.00000 0.00000 0.00004 0.00005 1.93669 A47 1.90550 0.00001 0.00000 0.00018 0.00018 1.90568 A48 1.83840 0.00000 0.00000 -0.00019 -0.00020 1.83820 A49 1.77051 0.00000 0.00000 0.00340 0.00340 1.77391 A50 1.84750 0.00001 0.00000 -0.00026 -0.00026 1.84724 A51 1.84773 -0.00002 0.00000 -0.00072 -0.00072 1.84701 A52 1.87275 0.00000 0.00000 -0.00017 -0.00017 1.87259 A53 1.91800 -0.00001 0.00000 -0.00013 -0.00013 1.91787 A54 1.91214 0.00001 0.00000 0.00019 0.00019 1.91233 A55 1.91791 0.00001 0.00000 0.00009 0.00009 1.91800 A56 1.91226 -0.00001 0.00000 -0.00019 -0.00019 1.91207 A57 1.92990 0.00000 0.00000 0.00019 0.00019 1.93009 D1 -1.15293 0.00000 0.00000 0.00076 0.00076 -1.15217 D2 -1.20368 0.00000 0.00000 -0.00055 -0.00054 -1.20422 D3 -2.98762 0.00000 0.00000 0.00046 0.00046 -2.98717 D4 0.58144 0.00000 0.00000 -0.00065 -0.00065 0.58079 D5 1.73942 0.00000 0.00000 0.00039 0.00039 1.73980 D6 1.68866 0.00000 0.00000 -0.00092 -0.00091 1.68775 D7 -0.09528 0.00000 0.00000 0.00009 0.00009 -0.09520 D8 -2.80940 0.00000 0.00000 -0.00102 -0.00102 -2.81042 D9 0.00124 0.00000 0.00000 -0.00159 -0.00159 -0.00034 D10 2.89403 0.00000 0.00000 -0.00137 -0.00137 2.89267 D11 -2.89206 0.00000 0.00000 -0.00120 -0.00120 -2.89325 D12 0.00073 0.00000 0.00000 -0.00097 -0.00097 -0.00024 D13 0.99437 0.00000 0.00000 0.00266 0.00266 0.99703 D14 -1.00353 0.00001 0.00000 0.00268 0.00268 -1.00085 D15 3.10855 0.00000 0.00000 0.00260 0.00260 3.11115 D16 1.11065 0.00001 0.00000 0.00261 0.00262 1.11326 D17 -1.12877 -0.00001 0.00000 0.00209 0.00209 -1.12667 D18 -3.12667 0.00000 0.00000 0.00211 0.00211 -3.12456 D19 2.43327 0.00001 0.00000 -0.00138 -0.00138 2.43189 D20 -1.74278 0.00001 0.00000 -0.00191 -0.00191 -1.74469 D21 0.30184 0.00000 0.00000 -0.00206 -0.00207 0.29977 D22 -0.55460 0.00000 0.00000 0.00532 0.00532 -0.54928 D23 -2.72976 0.00000 0.00000 0.00561 0.00561 -2.72416 D24 1.55361 0.00000 0.00000 0.00581 0.00581 1.55941 D25 1.20997 0.00000 0.00000 0.00436 0.00436 1.21433 D26 -0.96520 0.00000 0.00000 0.00465 0.00465 -0.96054 D27 -2.96501 0.00000 0.00000 0.00485 0.00485 -2.96016 D28 1.60930 0.00000 0.00000 0.00489 0.00489 1.61419 D29 -0.56587 0.00000 0.00000 0.00518 0.00518 -0.56069 D30 -2.56568 0.00000 0.00000 0.00538 0.00538 -2.56030 D31 3.00209 0.00000 0.00000 0.00420 0.00420 3.00629 D32 0.82693 0.00000 0.00000 0.00449 0.00449 0.83142 D33 -1.17289 0.00000 0.00000 0.00469 0.00469 -1.16820 D34 1.15189 0.00000 0.00000 0.00071 0.00071 1.15260 D35 -1.73998 0.00000 0.00000 0.00052 0.00052 -1.73946 D36 1.20473 0.00000 0.00000 -0.00064 -0.00064 1.20409 D37 -1.68714 0.00000 0.00000 -0.00083 -0.00083 -1.68797 D38 2.98697 0.00000 0.00000 0.00039 0.00039 2.98735 D39 0.09510 0.00000 0.00000 0.00019 0.00019 0.09529 D40 -0.58043 0.00000 0.00000 -0.00067 -0.00066 -0.58109 D41 2.81089 0.00000 0.00000 -0.00086 -0.00086 2.81003 D42 -0.99871 0.00000 0.00000 0.00265 0.00265 -0.99606 D43 0.99950 0.00001 0.00000 0.00234 0.00234 1.00185 D44 -3.11275 0.00000 0.00000 0.00256 0.00256 -3.11019 D45 -1.11454 0.00001 0.00000 0.00226 0.00226 -1.11228 D46 1.12523 0.00000 0.00000 0.00221 0.00221 1.12743 D47 3.12344 0.00001 0.00000 0.00190 0.00190 3.12534 D48 2.72112 0.00001 0.00000 0.00552 0.00552 2.72664 D49 -1.56246 0.00000 0.00000 0.00559 0.00559 -1.55687 D50 0.54631 0.00001 0.00000 0.00534 0.00533 0.55164 D51 0.95804 0.00000 0.00000 0.00446 0.00446 0.96251 D52 2.95765 0.00000 0.00000 0.00454 0.00454 2.96219 D53 -1.21677 0.00000 0.00000 0.00428 0.00428 -1.21249 D54 0.55786 0.00000 0.00000 0.00496 0.00496 0.56282 D55 2.55747 0.00000 0.00000 0.00504 0.00504 2.56250 D56 -1.61695 0.00000 0.00000 0.00478 0.00478 -1.61217 D57 -0.83390 0.00000 0.00000 0.00448 0.00448 -0.82942 D58 1.16570 0.00000 0.00000 0.00455 0.00455 1.17026 D59 -3.00872 0.00000 0.00000 0.00430 0.00430 -3.00442 D60 1.28373 0.00000 0.00000 -0.00378 -0.00378 1.27995 D61 -2.44214 -0.00001 0.00000 -0.00402 -0.00402 -2.44616 D62 0.00250 0.00000 0.00000 -0.00307 -0.00307 -0.00057 D63 1.77481 -0.00001 0.00000 -0.00248 -0.00248 1.77233 D64 -1.91638 0.00000 0.00000 -0.00165 -0.00166 -1.91804 D65 -1.77141 0.00000 0.00000 -0.00216 -0.00215 -1.77356 D66 0.00090 -0.00001 0.00000 -0.00156 -0.00156 -0.00066 D67 2.59290 0.00000 0.00000 -0.00074 -0.00074 2.59216 D68 1.91962 0.00001 0.00000 -0.00208 -0.00208 1.91754 D69 -2.59125 0.00000 0.00000 -0.00149 -0.00149 -2.59274 D70 0.00074 0.00001 0.00000 -0.00066 -0.00066 0.00008 D71 2.15789 0.00001 0.00000 0.00313 0.00313 2.16102 D72 -2.47404 0.00001 0.00000 0.00283 0.00283 -2.47120 D73 0.18467 0.00000 0.00000 0.00278 0.00278 0.18745 D74 -0.42823 0.00000 0.00000 0.00278 0.00278 -0.42545 D75 0.33610 0.00000 0.00000 0.00661 0.00662 0.34272 D76 -2.15970 -0.00001 0.00000 -0.00112 -0.00112 -2.16082 D77 -0.18587 -0.00001 0.00000 -0.00167 -0.00167 -0.18754 D78 2.47278 0.00000 0.00000 -0.00114 -0.00114 2.47164 D79 0.00552 0.00000 0.00000 -0.00710 -0.00710 -0.00157 D80 2.17323 0.00000 0.00000 -0.00763 -0.00764 2.16560 D81 -2.09131 0.00000 0.00000 -0.00774 -0.00774 -2.09905 D82 -2.16153 0.00000 0.00000 -0.00744 -0.00744 -2.16897 D83 0.00618 0.00000 0.00000 -0.00798 -0.00798 -0.00180 D84 2.02482 0.00000 0.00000 -0.00808 -0.00808 2.01674 D85 2.10323 0.00000 0.00000 -0.00760 -0.00760 2.09563 D86 -2.01224 0.00000 0.00000 -0.00814 -0.00814 -2.02038 D87 0.00640 0.00000 0.00000 -0.00824 -0.00824 -0.00185 D88 0.62318 0.00000 0.00000 -0.00419 -0.00420 0.61898 D89 -1.57058 0.00000 0.00000 -0.00385 -0.00385 -1.57443 D90 2.65277 0.00000 0.00000 -0.00398 -0.00398 2.64879 D91 -0.29810 -0.00001 0.00000 -0.00387 -0.00387 -0.30197 D92 1.78666 0.00000 0.00000 -0.00393 -0.00393 1.78273 D93 -2.37282 0.00000 0.00000 -0.00365 -0.00365 -2.37647 D94 0.29859 0.00001 0.00000 0.00339 0.00339 0.30198 D95 -1.78623 0.00001 0.00000 0.00360 0.00360 -1.78263 D96 2.37323 0.00001 0.00000 0.00342 0.00342 2.37665 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.014831 0.001800 NO RMS Displacement 0.002816 0.001200 NO Predicted change in Energy=-4.567581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777162 -0.706520 1.531016 2 6 0 1.105277 -1.366570 0.361089 3 6 0 1.104592 1.366193 0.362343 4 6 0 0.776599 0.704922 1.531613 5 1 0 0.306870 -1.246686 2.348806 6 1 0 0.305673 1.244007 2.349753 7 6 0 -0.713886 -0.691564 -0.875913 8 1 0 -0.382671 -1.346047 -1.670509 9 6 0 -0.713831 0.691829 -0.875777 10 1 0 -0.382001 1.346328 -1.670123 11 1 0 0.967118 2.445118 0.309625 12 1 0 0.968459 -2.445541 0.307509 13 6 0 2.117381 0.779322 -0.598870 14 1 0 1.951803 1.173359 -1.610605 15 1 0 3.113188 1.139770 -0.306220 16 6 0 2.116906 -0.778348 -0.600491 17 1 0 1.949263 -1.170209 -1.612765 18 1 0 3.113010 -1.140055 -0.310439 19 8 0 -1.781324 -1.143751 -0.103733 20 8 0 -1.781025 1.144330 -0.103528 21 6 0 -2.580747 0.000268 0.160447 22 1 0 -3.466346 0.000330 -0.499625 23 1 0 -2.884239 0.000354 1.211057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401904 2.732764 0.000000 4 C 1.411442 2.401924 1.382769 0.000000 5 H 1.087076 2.145424 3.377799 2.167308 0.000000 6 H 2.167299 3.377761 2.145459 1.087077 2.490694 7 C 2.831387 2.301122 3.012391 3.157198 3.427669 8 H 3.464674 2.518293 3.701443 3.975420 4.079244 9 C 3.157704 3.012640 2.300950 2.831445 3.898411 10 H 3.975567 3.701032 2.518188 3.464804 4.832190 11 H 3.385365 3.814539 1.088925 2.134908 4.268911 12 H 2.134890 1.088929 3.814558 3.385359 2.458016 13 C 2.922383 2.559439 1.514626 2.518370 4.008922 14 H 3.844932 3.324969 2.155801 3.387340 4.923348 15 H 3.498748 3.280053 2.129015 3.004392 4.540898 16 C 2.518610 1.514607 2.559470 2.922736 3.491980 17 H 3.387062 2.155683 3.323832 3.844265 4.289213 18 H 3.005843 2.129143 3.281411 3.500845 3.867477 19 O 3.067479 2.932265 3.852993 3.554563 3.222747 20 O 3.555517 3.853729 2.931389 3.067279 4.011260 21 C 3.695073 3.936404 3.935509 3.694374 3.831728 22 H 4.757152 4.848606 4.847890 4.756569 4.889352 23 H 3.742713 4.301996 4.300767 3.741778 3.610091 6 7 8 9 10 6 H 0.000000 7 C 3.897544 0.000000 8 H 4.831635 1.081404 0.000000 9 C 3.427584 1.383393 2.212285 0.000000 10 H 4.079555 2.212221 2.692375 1.081419 0.000000 11 H 2.458109 3.751006 4.485063 2.702738 2.635690 12 H 4.268818 2.703185 2.635715 3.751447 4.484757 13 C 3.491789 3.202551 3.451936 2.846067 2.777767 14 H 4.289425 3.335207 3.435224 2.806680 2.340962 15 H 3.866160 4.280751 4.501289 3.895013 3.757558 16 C 4.009292 2.845483 2.777608 3.201606 3.450058 17 H 4.922538 2.804357 2.339267 3.332028 3.430895 18 H 4.543293 3.894361 3.756596 4.280202 4.499549 19 O 4.009556 1.392896 2.109962 2.259413 3.257634 20 O 3.222240 2.259617 3.257729 1.392849 2.110046 21 C 3.830322 2.244513 3.161724 2.244413 3.161859 22 H 4.888130 2.862925 3.562688 2.862865 3.562999 23 H 3.608163 3.089438 4.046487 3.089285 4.046485 11 12 13 14 15 11 H 0.000000 12 H 4.890659 0.000000 13 C 2.218861 3.541368 0.000000 14 H 2.504847 4.212192 1.098312 0.000000 15 H 2.586274 4.222674 1.098726 1.746815 0.000000 16 C 3.541336 2.218767 1.557671 2.203803 2.181364 17 H 4.210793 2.505175 2.203842 2.343570 2.897893 18 H 4.224073 2.585586 2.181394 2.896673 2.279829 19 O 4.539249 3.070030 4.375303 4.644987 5.404787 20 O 3.068393 4.540461 3.946665 4.025684 4.898411 21 C 4.311252 4.312826 4.822436 5.005674 5.825559 22 H 5.127131 5.128473 5.638677 5.653902 6.680269 23 H 4.649990 4.652105 5.375763 5.720579 6.290432 16 17 18 19 20 16 C 0.000000 17 H 1.098343 0.000000 18 H 1.098720 1.746789 0.000000 19 O 3.946707 4.024322 4.898699 0.000000 20 O 4.374647 4.642191 5.404888 2.288081 0.000000 21 C 4.822159 5.003528 5.825885 1.420438 1.420604 22 H 5.638193 5.651377 6.680134 2.074837 2.075075 23 H 5.375829 5.718998 6.291461 2.062539 2.062497 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093567 1.807009 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.813863 0.706082 1.466613 2 6 0 -1.103277 1.366422 0.286677 3 6 0 -1.102377 -1.366342 0.287223 4 6 0 -0.813188 -0.705359 1.466851 5 1 0 -0.370849 1.246068 2.299613 6 1 0 -0.369451 -1.244625 2.299932 7 6 0 0.755757 0.691903 -0.889835 8 1 0 0.450868 1.346573 -1.694747 9 6 0 0.755828 -0.691489 -0.890071 10 1 0 0.450437 -1.345802 -1.695104 11 1 0 -0.963139 -2.445241 0.238779 12 1 0 -0.964867 2.445418 0.237928 13 6 0 -2.082969 -0.779297 -0.706713 14 1 0 -1.884077 -1.173046 -1.712542 15 1 0 -3.087852 -1.139908 -0.447161 16 6 0 -2.082587 0.778374 -0.707901 17 1 0 -1.881686 1.170522 -1.713991 18 1 0 -3.087749 1.139917 -0.450762 19 8 0 1.797106 1.143973 -0.082749 20 8 0 1.797014 -1.144108 -0.083166 21 6 0 2.587487 -0.000050 0.207346 22 1 0 3.494374 0.000142 -0.423159 23 1 0 2.856165 -0.000394 1.267394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534654 0.9990982 0.9274626 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1520621672 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000546 0.000053 -0.000131 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586482 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004066 0.000008099 -0.000005878 2 6 -0.000009574 -0.000010120 0.000005684 3 6 0.000006904 0.000003618 0.000006263 4 6 -0.000000144 -0.000002420 0.000000106 5 1 0.000001288 -0.000000198 -0.000000492 6 1 0.000002934 0.000000211 0.000000668 7 6 -0.000059532 0.000007913 0.000009754 8 1 0.000008577 -0.000000466 0.000002538 9 6 0.000062149 0.000021963 -0.000007384 10 1 -0.000012784 0.000003764 0.000010695 11 1 0.000000919 0.000000216 -0.000000310 12 1 -0.000003290 -0.000000356 -0.000001252 13 6 -0.000000034 -0.000005571 -0.000001300 14 1 -0.000004439 -0.000002527 -0.000002791 15 1 0.000001190 -0.000001328 -0.000002775 16 6 -0.000000836 0.000005058 -0.000018549 17 1 0.000006020 0.000004550 0.000006194 18 1 0.000001979 0.000004055 0.000001946 19 8 0.000032309 -0.000040407 0.000011810 20 8 -0.000036723 -0.000050717 -0.000021954 21 6 0.000001472 0.000050431 0.000003958 22 1 -0.000003543 0.000015543 0.000003382 23 1 0.000001093 -0.000011311 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062149 RMS 0.000016892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033467 RMS 0.000005710 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 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02850 0.00049 0.00186 0.00369 0.00447 Eigenvalues --- 0.00735 0.01035 0.01184 0.01215 0.01228 Eigenvalues --- 0.01568 0.01700 0.01917 0.02056 0.02812 Eigenvalues --- 0.03037 0.03263 0.03478 0.03542 0.03828 Eigenvalues --- 0.03999 0.05170 0.05505 0.05989 0.06254 Eigenvalues --- 0.06462 0.06881 0.07471 0.07927 0.08376 Eigenvalues --- 0.09072 0.09617 0.10018 0.10961 0.11549 Eigenvalues --- 0.11653 0.12031 0.13472 0.15955 0.18119 Eigenvalues --- 0.22102 0.23150 0.24442 0.25808 0.26649 Eigenvalues --- 0.27460 0.28868 0.29257 0.29905 0.30305 Eigenvalues --- 0.31568 0.32725 0.32951 0.33650 0.34683 Eigenvalues --- 0.35091 0.35133 0.35978 0.36062 0.37413 Eigenvalues --- 0.42286 0.45059 0.47137 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49913 -0.47416 0.22078 -0.20442 -0.19325 R5 D63 D72 R10 D65 1 -0.17956 0.17723 0.17629 -0.16088 -0.15137 RFO step: Lambda0=1.600723373D-11 Lambda=-1.09906096D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053234 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61305 R2 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34849 0.00000 0.00000 0.00006 0.00006 4.34855 R5 4.75888 0.00000 0.00000 -0.00012 -0.00012 4.75876 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86219 0.00001 0.00000 0.00004 0.00004 2.86223 R8 2.61305 0.00000 0.00000 0.00001 0.00001 2.61307 R9 4.34817 0.00001 0.00000 -0.00008 -0.00008 4.34809 R10 4.75869 0.00000 0.00000 -0.00015 -0.00015 4.75854 R11 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R12 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R15 2.61423 0.00001 0.00000 0.00002 0.00002 2.61425 R16 2.63219 0.00000 0.00000 -0.00009 -0.00009 2.63210 R17 4.42057 0.00000 0.00000 0.00148 0.00148 4.42206 R18 2.04359 -0.00001 0.00000 -0.00003 -0.00003 2.04356 R19 2.63210 0.00000 0.00000 0.00006 0.00006 2.63216 R20 2.07551 0.00000 0.00000 0.00002 0.00002 2.07552 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.94357 -0.00001 0.00000 -0.00002 -0.00002 2.94355 R23 2.07557 -0.00001 0.00000 -0.00004 -0.00004 2.07553 R24 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R25 2.68424 0.00003 0.00000 0.00020 0.00020 2.68444 R26 2.68455 -0.00003 0.00000 -0.00022 -0.00022 2.68433 R27 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R28 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A1 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 A2 2.09665 0.00000 0.00000 0.00002 0.00002 2.09667 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 1.69835 0.00000 0.00000 0.00007 0.00007 1.69842 A5 2.13941 0.00000 0.00000 0.00011 0.00011 2.13952 A6 2.07692 0.00000 0.00000 0.00003 0.00003 2.07695 A7 2.10628 0.00000 0.00000 -0.00018 -0.00018 2.10609 A8 1.73643 0.00000 0.00000 -0.00013 -0.00013 1.73629 A9 1.64368 0.00000 0.00000 0.00023 0.00023 1.64391 A10 1.46474 0.00000 0.00000 0.00004 0.00004 1.46478 A11 1.44980 0.00000 0.00000 0.00005 0.00005 1.44986 A12 2.02361 0.00000 0.00000 0.00008 0.00008 2.02369 A13 1.69854 0.00000 0.00000 -0.00003 -0.00003 1.69851 A14 2.13968 0.00000 0.00000 -0.00005 -0.00005 2.13964 A15 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07694 A16 2.10592 0.00000 0.00000 0.00014 0.00014 2.10606 A17 1.73611 0.00000 0.00000 0.00012 0.00012 1.73624 A18 1.64427 0.00000 0.00000 -0.00028 -0.00028 1.64398 A19 1.46481 0.00000 0.00000 -0.00008 -0.00008 1.46473 A20 1.44998 0.00000 0.00000 -0.00008 -0.00008 1.44990 A21 2.02373 0.00000 0.00000 -0.00005 -0.00005 2.02368 A22 2.06891 0.00000 0.00000 0.00001 0.00001 2.06892 A23 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A24 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09669 A25 1.86843 0.00000 0.00000 -0.00011 -0.00011 1.86831 A26 1.78503 0.00000 0.00000 -0.00025 -0.00025 1.78478 A27 2.22091 -0.00001 0.00000 -0.00001 -0.00001 2.22090 A28 2.03262 0.00000 0.00000 0.00006 0.00006 2.03268 A29 1.90140 0.00001 0.00000 0.00018 0.00018 1.90158 A30 0.91687 0.00000 0.00000 -0.00008 -0.00008 0.91679 A31 1.81491 0.00000 0.00000 0.00048 0.00048 1.81539 A32 1.86833 0.00000 0.00000 0.00012 0.00012 1.86845 A33 1.78438 0.00001 0.00000 0.00041 0.00041 1.78479 A34 2.22077 0.00002 0.00000 0.00012 0.00012 2.22088 A35 1.90170 -0.00002 0.00000 -0.00019 -0.00019 1.90151 A36 2.03280 0.00000 0.00000 -0.00017 -0.00017 2.03263 A37 1.92280 0.00000 0.00000 -0.00006 -0.00006 1.92274 A38 1.88587 0.00000 0.00000 0.00009 0.00009 1.88597 A39 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A40 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A41 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A42 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90563 A43 1.96916 0.00000 0.00000 0.00002 0.00002 1.96917 A44 1.92263 0.00000 0.00000 0.00011 0.00011 1.92273 A45 1.88608 0.00000 0.00000 -0.00010 -0.00010 1.88598 A46 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93667 A47 1.90568 0.00000 0.00000 -0.00006 -0.00006 1.90562 A48 1.83820 0.00000 0.00000 0.00004 0.00004 1.83824 A49 1.77391 0.00000 0.00000 -0.00075 -0.00075 1.77316 A50 1.84724 -0.00001 0.00000 -0.00010 -0.00010 1.84715 A51 1.84701 0.00002 0.00000 0.00020 0.00020 1.84721 A52 1.87259 0.00000 0.00000 0.00000 0.00000 1.87259 A53 1.91787 0.00001 0.00000 0.00010 0.00010 1.91797 A54 1.91233 -0.00001 0.00000 -0.00017 -0.00017 1.91216 A55 1.91800 -0.00001 0.00000 -0.00006 -0.00006 1.91795 A56 1.91207 0.00001 0.00000 0.00017 0.00017 1.91224 A57 1.93009 0.00000 0.00000 -0.00004 -0.00004 1.93005 D1 -1.15217 0.00000 0.00000 -0.00016 -0.00016 -1.15233 D2 -1.20422 0.00000 0.00000 0.00010 0.00010 -1.20412 D3 -2.98717 0.00000 0.00000 -0.00006 -0.00006 -2.98722 D4 0.58079 0.00000 0.00000 0.00012 0.00012 0.58091 D5 1.73980 0.00000 0.00000 -0.00009 -0.00009 1.73972 D6 1.68775 0.00000 0.00000 0.00018 0.00018 1.68793 D7 -0.09520 0.00000 0.00000 0.00002 0.00002 -0.09518 D8 -2.81042 0.00000 0.00000 0.00019 0.00019 -2.81023 D9 -0.00034 0.00000 0.00000 0.00035 0.00035 0.00001 D10 2.89267 0.00000 0.00000 0.00032 0.00032 2.89299 D11 -2.89325 0.00000 0.00000 0.00027 0.00027 -2.89298 D12 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D13 0.99703 0.00000 0.00000 -0.00046 -0.00046 0.99657 D14 -1.00085 -0.00001 0.00000 -0.00051 -0.00051 -1.00137 D15 3.11115 0.00000 0.00000 -0.00044 -0.00044 3.11071 D16 1.11326 -0.00001 0.00000 -0.00049 -0.00049 1.11277 D17 -1.12667 0.00000 0.00000 -0.00033 -0.00033 -1.12700 D18 -3.12456 -0.00001 0.00000 -0.00038 -0.00038 -3.12494 D19 2.43189 -0.00001 0.00000 0.00025 0.00025 2.43214 D20 -1.74469 0.00000 0.00000 0.00035 0.00035 -1.74434 D21 0.29977 0.00000 0.00000 0.00041 0.00041 0.30018 D22 -0.54928 0.00000 0.00000 -0.00108 -0.00108 -0.55036 D23 -2.72416 0.00000 0.00000 -0.00116 -0.00116 -2.72532 D24 1.55941 0.00000 0.00000 -0.00121 -0.00121 1.55820 D25 1.21433 0.00000 0.00000 -0.00089 -0.00089 1.21344 D26 -0.96054 0.00000 0.00000 -0.00096 -0.00097 -0.96151 D27 -2.96016 0.00000 0.00000 -0.00102 -0.00102 -2.96117 D28 1.61419 0.00000 0.00000 -0.00096 -0.00096 1.61322 D29 -0.56069 0.00000 0.00000 -0.00104 -0.00104 -0.56173 D30 -2.56030 0.00000 0.00000 -0.00109 -0.00109 -2.56139 D31 3.00629 0.00000 0.00000 -0.00091 -0.00091 3.00539 D32 0.83142 0.00000 0.00000 -0.00098 -0.00098 0.83043 D33 -1.16820 0.00000 0.00000 -0.00103 -0.00103 -1.16923 D34 1.15260 0.00000 0.00000 -0.00021 -0.00021 1.15239 D35 -1.73946 0.00000 0.00000 -0.00018 -0.00018 -1.73965 D36 1.20409 0.00000 0.00000 0.00007 0.00007 1.20416 D37 -1.68797 0.00000 0.00000 0.00009 0.00009 -1.68788 D38 2.98735 0.00000 0.00000 -0.00008 -0.00008 2.98727 D39 0.09529 0.00000 0.00000 -0.00006 -0.00006 0.09523 D40 -0.58109 0.00000 0.00000 0.00011 0.00011 -0.58098 D41 2.81003 0.00000 0.00000 0.00014 0.00014 2.81017 D42 -0.99606 0.00001 0.00000 -0.00041 -0.00041 -0.99647 D43 1.00185 -0.00001 0.00000 -0.00040 -0.00040 1.00144 D44 -3.11019 0.00000 0.00000 -0.00042 -0.00042 -3.11061 D45 -1.11228 -0.00001 0.00000 -0.00041 -0.00041 -1.11270 D46 1.12743 0.00000 0.00000 -0.00033 -0.00033 1.12711 D47 3.12534 -0.00001 0.00000 -0.00032 -0.00032 3.12502 D48 2.72664 0.00000 0.00000 -0.00113 -0.00113 2.72551 D49 -1.55687 0.00000 0.00000 -0.00114 -0.00114 -1.55801 D50 0.55164 0.00000 0.00000 -0.00108 -0.00108 0.55056 D51 0.96251 0.00000 0.00000 -0.00095 -0.00095 0.96155 D52 2.96219 0.00000 0.00000 -0.00096 -0.00096 2.96123 D53 -1.21249 0.00000 0.00000 -0.00090 -0.00090 -1.21339 D54 0.56282 0.00000 0.00000 -0.00106 -0.00106 0.56177 D55 2.56250 0.00000 0.00000 -0.00106 -0.00106 2.56144 D56 -1.61217 0.00000 0.00000 -0.00101 -0.00101 -1.61318 D57 -0.82942 0.00000 0.00000 -0.00094 -0.00094 -0.83036 D58 1.17026 0.00000 0.00000 -0.00094 -0.00094 1.16931 D59 -3.00442 0.00000 0.00000 -0.00089 -0.00089 -3.00531 D60 1.27995 -0.00001 0.00000 0.00034 0.00034 1.28029 D61 -2.44616 0.00000 0.00000 0.00089 0.00089 -2.44527 D62 -0.00057 0.00000 0.00000 0.00051 0.00051 -0.00007 D63 1.77233 0.00000 0.00000 0.00062 0.00062 1.77295 D64 -1.91804 -0.00001 0.00000 0.00007 0.00007 -1.91797 D65 -1.77356 0.00000 0.00000 0.00073 0.00073 -1.77283 D66 -0.00066 0.00001 0.00000 0.00084 0.00084 0.00018 D67 2.59216 0.00000 0.00000 0.00029 0.00029 2.59245 D68 1.91754 0.00000 0.00000 0.00025 0.00025 1.91779 D69 -2.59274 0.00000 0.00000 0.00035 0.00035 -2.59238 D70 0.00008 -0.00001 0.00000 -0.00019 -0.00019 -0.00011 D71 2.16102 0.00000 0.00000 -0.00020 -0.00020 2.16082 D72 -2.47120 0.00000 0.00000 -0.00042 -0.00042 -2.47162 D73 0.18745 0.00001 0.00000 -0.00003 -0.00003 0.18742 D74 -0.42545 0.00000 0.00000 -0.00055 -0.00055 -0.42600 D75 0.34272 0.00000 0.00000 -0.00117 -0.00117 0.34155 D76 -2.16082 0.00000 0.00000 0.00003 0.00003 -2.16079 D77 -0.18754 0.00001 0.00000 0.00028 0.00028 -0.18726 D78 2.47164 0.00000 0.00000 -0.00010 -0.00010 2.47154 D79 -0.00157 0.00000 0.00000 0.00146 0.00146 -0.00012 D80 2.16560 0.00000 0.00000 0.00160 0.00160 2.16719 D81 -2.09905 0.00000 0.00000 0.00161 0.00161 -2.09744 D82 -2.16897 0.00000 0.00000 0.00154 0.00154 -2.16743 D83 -0.00180 0.00000 0.00000 0.00168 0.00168 -0.00012 D84 2.01674 0.00000 0.00000 0.00169 0.00169 2.01843 D85 2.09563 0.00000 0.00000 0.00157 0.00157 2.09720 D86 -2.02038 0.00000 0.00000 0.00171 0.00171 -2.01867 D87 -0.00185 0.00000 0.00000 0.00172 0.00172 -0.00013 D88 0.61898 0.00000 0.00000 0.00082 0.00082 0.61980 D89 -1.57443 0.00000 0.00000 0.00073 0.00073 -1.57370 D90 2.64879 0.00000 0.00000 0.00078 0.00078 2.64957 D91 -0.30197 0.00000 0.00000 0.00022 0.00022 -0.30175 D92 1.78273 -0.00001 0.00000 0.00020 0.00020 1.78293 D93 -2.37647 -0.00001 0.00000 0.00011 0.00011 -2.37636 D94 0.30198 0.00000 0.00000 -0.00029 -0.00029 0.30170 D95 -1.78263 -0.00001 0.00000 -0.00037 -0.00037 -1.78300 D96 2.37665 -0.00001 0.00000 -0.00040 -0.00040 2.37625 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002748 0.001800 NO RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-5.494464D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776917 -0.706499 1.530969 2 6 0 1.104980 -1.366588 0.361054 3 6 0 1.104858 1.366196 0.362395 4 6 0 0.776857 0.704935 1.531675 5 1 0 0.306366 -1.246549 2.348688 6 1 0 0.306258 1.244133 2.349927 7 6 0 -0.713900 -0.691224 -0.876225 8 1 0 -0.382315 -1.345380 -1.670937 9 6 0 -0.713785 0.692177 -0.875514 10 1 0 -0.382230 1.347084 -1.669619 11 1 0 0.967675 2.445166 0.309784 12 1 0 0.967846 -2.445510 0.307368 13 6 0 2.117129 0.779149 -0.599267 14 1 0 1.950602 1.172624 -1.611075 15 1 0 3.113072 1.140045 -0.307641 16 6 0 2.117133 -0.778512 -0.600099 17 1 0 1.950488 -1.170916 -1.612303 18 1 0 3.113116 -1.139710 -0.308985 19 8 0 -1.781264 -1.143914 -0.104325 20 8 0 -1.781211 1.144158 -0.103227 21 6 0 -2.580766 0.000051 0.160422 22 1 0 -3.466494 0.000410 -0.499483 23 1 0 -2.884099 -0.000489 1.211079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382767 0.000000 3 C 2.401911 2.732785 0.000000 4 C 1.411434 2.401921 1.382775 0.000000 5 H 1.087078 2.145434 3.377779 2.167294 0.000000 6 H 2.167298 3.377786 2.145448 1.087077 2.490683 7 C 2.831494 2.301152 3.012481 3.157467 3.427739 8 H 3.464706 2.518230 3.701184 3.975448 4.079392 9 C 3.157475 3.012560 2.300908 2.831383 3.898057 10 H 3.975499 3.701276 2.518109 3.464696 4.831966 11 H 3.385362 3.814571 1.088927 2.134908 4.268866 12 H 2.134903 1.088927 3.814565 3.385367 2.458059 13 C 2.922537 2.559463 1.514632 2.518482 4.009084 14 H 3.844617 3.324449 2.155768 3.387224 4.922970 15 H 3.499690 3.280670 2.129088 3.005047 4.541973 16 C 2.518495 1.514629 2.559466 2.922570 3.491888 17 H 3.387198 2.155762 3.324374 3.844584 4.289326 18 H 3.005150 2.129093 3.280765 3.499836 3.866845 19 O 3.067541 2.931990 3.853333 3.555097 3.222732 20 O 3.555214 3.853505 2.931807 3.067495 4.010654 21 C 3.694815 3.936075 3.935857 3.694703 3.831195 22 H 4.756995 4.848462 4.848243 4.756888 4.888912 23 H 3.742168 4.301339 4.301147 3.742058 3.609139 6 7 8 9 10 6 H 0.000000 7 C 3.897999 0.000000 8 H 4.831880 1.081404 0.000000 9 C 3.427625 1.383402 2.212286 0.000000 10 H 4.079383 2.212280 2.692465 1.081405 0.000000 11 H 2.458075 3.751168 4.484860 2.702815 2.635539 12 H 4.268866 2.703088 2.635700 3.751290 4.484970 13 C 3.491878 3.202098 3.450988 2.845690 2.777588 14 H 4.289349 3.333692 3.433137 2.805501 2.340079 15 H 3.866744 4.280485 4.500404 3.894598 3.756991 16 C 4.009117 2.845806 2.777637 3.202011 3.450919 17 H 4.922929 2.805509 2.340052 3.333516 3.432956 18 H 4.542133 3.894735 3.757027 4.280413 4.500324 19 O 4.010470 1.392847 2.109957 2.259529 3.257685 20 O 3.222652 2.259492 3.257672 1.392879 2.109955 21 C 3.831003 2.244480 3.161843 2.244509 3.161821 22 H 4.888726 2.863052 3.563091 2.863101 3.563066 23 H 3.608939 3.089290 4.046439 3.089323 4.046446 11 12 13 14 15 11 H 0.000000 12 H 4.890677 0.000000 13 C 2.218836 3.541365 0.000000 14 H 2.505037 4.211547 1.098320 0.000000 15 H 2.585979 4.223321 1.098724 1.746807 0.000000 16 C 3.541362 2.218838 1.557661 2.203800 2.181350 17 H 4.211460 2.505058 2.203807 2.343540 2.897290 18 H 4.223403 2.585960 2.181347 2.897199 2.279755 19 O 4.539784 3.069405 4.374997 4.643647 5.404843 20 O 3.069132 4.540002 3.946687 4.025027 4.898551 21 C 4.311882 4.312194 4.822276 5.004641 5.825673 22 H 5.127728 5.128051 5.638549 5.652845 6.680289 23 H 4.650777 4.651054 5.375636 5.719710 6.290738 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098725 1.746802 0.000000 19 O 3.946746 4.025009 4.898659 0.000000 20 O 4.374999 4.643539 5.404889 2.288072 0.000000 21 C 4.822324 5.004597 5.825779 1.420546 1.420486 22 H 5.638593 5.652793 6.680377 2.075001 2.074936 23 H 5.375686 5.719669 6.290867 2.062511 2.062518 21 22 23 21 C 0.000000 22 H 1.104531 0.000000 23 H 1.093568 1.806988 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.813649 0.705827 1.466695 2 6 0 -1.102952 1.366411 0.286874 3 6 0 -1.102715 -1.366374 0.287032 4 6 0 -0.813530 -0.705607 1.466789 5 1 0 -0.370379 1.245541 2.299736 6 1 0 -0.370167 -1.245142 2.299896 7 6 0 0.755819 0.691667 -0.889981 8 1 0 0.450610 1.346154 -1.694922 9 6 0 0.755761 -0.691735 -0.889875 10 1 0 0.450639 -1.346311 -1.694776 11 1 0 -0.963807 -2.445314 0.238511 12 1 0 -0.964184 2.445363 0.238213 13 6 0 -2.082724 -0.778952 -0.707266 14 1 0 -1.882865 -1.171978 -1.713196 15 1 0 -3.087729 -1.140018 -0.448833 16 6 0 -2.082791 0.778709 -0.707422 17 1 0 -1.882847 1.171563 -1.713403 18 1 0 -3.087863 1.139737 -0.449187 19 8 0 1.797094 1.144067 -0.083071 20 8 0 1.797138 -1.144006 -0.082969 21 6 0 2.587488 0.000021 0.207427 22 1 0 3.494517 -0.000011 -0.422880 23 1 0 2.855973 0.000118 1.267524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534486 0.9990805 0.9274503 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1498016800 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 0.000008 0.000020 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586534 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000387 -0.000000175 -0.000000283 2 6 0.000001327 -0.000000106 -0.000000989 3 6 -0.000000071 0.000000419 -0.000000331 4 6 0.000003132 0.000000243 -0.000000281 5 1 0.000001462 -0.000000074 0.000000082 6 1 0.000001323 -0.000000036 -0.000000152 7 6 0.000013108 -0.000003580 -0.000002265 8 1 -0.000000897 -0.000000809 0.000002183 9 6 -0.000011500 -0.000003632 0.000004067 10 1 0.000000339 -0.000000662 -0.000000381 11 1 0.000000251 -0.000000152 -0.000000430 12 1 -0.000000030 0.000000014 -0.000000972 13 6 -0.000000480 -0.000000287 -0.000001449 14 1 -0.000000835 -0.000000079 -0.000000950 15 1 -0.000000234 -0.000000043 -0.000001396 16 6 -0.000001266 -0.000000268 -0.000000254 17 1 -0.000000770 0.000000490 -0.000001234 18 1 -0.000000268 -0.000000031 -0.000001523 19 8 -0.000012058 0.000011596 -0.000003579 20 8 0.000005993 0.000014900 0.000001627 21 6 -0.000000632 -0.000016697 0.000004954 22 1 0.000000626 -0.000003904 0.000001829 23 1 0.000001095 0.000002874 0.000001727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016697 RMS 0.000004304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011008 RMS 0.000001489 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 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02850 0.00017 0.00196 0.00370 0.00453 Eigenvalues --- 0.00721 0.01032 0.01178 0.01211 0.01227 Eigenvalues --- 0.01568 0.01701 0.01916 0.02057 0.02811 Eigenvalues --- 0.03040 0.03259 0.03478 0.03543 0.03825 Eigenvalues --- 0.03994 0.05168 0.05500 0.05992 0.06252 Eigenvalues --- 0.06459 0.06868 0.07457 0.07930 0.08376 Eigenvalues --- 0.09071 0.09628 0.10051 0.10968 0.11549 Eigenvalues --- 0.11653 0.12032 0.13472 0.15954 0.18118 Eigenvalues --- 0.22100 0.23153 0.24440 0.25834 0.26643 Eigenvalues --- 0.27460 0.28866 0.29257 0.29905 0.30305 Eigenvalues --- 0.31568 0.32735 0.32950 0.33651 0.34682 Eigenvalues --- 0.35091 0.35133 0.35978 0.36063 0.37441 Eigenvalues --- 0.42291 0.45058 0.47136 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49891 -0.47397 0.22071 -0.20518 -0.19306 R5 D63 D72 R10 D65 1 -0.17814 0.17729 0.17688 -0.16053 -0.15223 RFO step: Lambda0=8.376086283D-12 Lambda=-1.09218303D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039012 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00002 0.00002 2.61307 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34855 0.00000 0.00000 -0.00036 -0.00036 4.34819 R5 4.75876 0.00000 0.00000 -0.00001 -0.00001 4.75875 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R8 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R9 4.34809 0.00000 0.00000 0.00037 0.00037 4.34846 R10 4.75854 0.00000 0.00000 -0.00005 -0.00005 4.75849 R11 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R12 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R15 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R16 2.63210 0.00000 0.00000 0.00006 0.00006 2.63216 R17 4.42206 0.00000 0.00000 0.00093 0.00093 4.42299 R18 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63216 0.00000 0.00000 -0.00009 -0.00009 2.63207 R20 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R23 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.68444 -0.00001 0.00000 -0.00012 -0.00012 2.68432 R26 2.68433 0.00001 0.00000 0.00016 0.00016 2.68449 R27 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R28 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 A1 2.06895 0.00000 0.00000 -0.00003 -0.00003 2.06891 A2 2.09667 0.00000 0.00000 0.00003 0.00003 2.09671 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A4 1.69842 0.00000 0.00000 0.00013 0.00013 1.69855 A5 2.13952 0.00000 0.00000 0.00015 0.00015 2.13967 A6 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A7 2.10609 0.00000 0.00000 -0.00012 -0.00012 2.10597 A8 1.73629 0.00000 0.00000 -0.00009 -0.00009 1.73621 A9 1.64391 0.00000 0.00000 0.00017 0.00017 1.64408 A10 1.46478 0.00000 0.00000 0.00004 0.00004 1.46482 A11 1.44986 0.00000 0.00000 0.00003 0.00003 1.44989 A12 2.02369 0.00000 0.00000 0.00002 0.00002 2.02371 A13 1.69851 0.00000 0.00000 -0.00009 -0.00009 1.69842 A14 2.13964 0.00000 0.00000 -0.00010 -0.00010 2.13953 A15 2.07694 0.00000 0.00000 -0.00001 -0.00001 2.07694 A16 2.10606 0.00000 0.00000 0.00010 0.00010 2.10616 A17 1.73624 0.00000 0.00000 0.00008 0.00008 1.73632 A18 1.64398 0.00000 0.00000 -0.00017 -0.00017 1.64382 A19 1.46473 0.00000 0.00000 -0.00003 -0.00003 1.46470 A20 1.44990 0.00000 0.00000 -0.00005 -0.00005 1.44984 A21 2.02368 0.00000 0.00000 -0.00002 -0.00002 2.02366 A22 2.06892 0.00000 0.00000 0.00003 0.00003 2.06896 A23 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A24 2.09669 0.00000 0.00000 -0.00003 -0.00003 2.09665 A25 1.86831 0.00000 0.00000 0.00013 0.00013 1.86844 A26 1.78478 0.00000 0.00000 -0.00003 -0.00003 1.78474 A27 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22088 A28 2.03268 0.00000 0.00000 -0.00009 -0.00009 2.03260 A29 1.90158 0.00000 0.00000 -0.00005 -0.00005 1.90153 A30 0.91679 0.00000 0.00000 -0.00007 -0.00007 0.91672 A31 1.81539 0.00000 0.00000 0.00015 0.00015 1.81554 A32 1.86845 0.00000 0.00000 -0.00013 -0.00013 1.86832 A33 1.78479 0.00000 0.00000 0.00014 0.00014 1.78493 A34 2.22088 0.00000 0.00000 -0.00001 -0.00001 2.22087 A35 1.90151 0.00000 0.00000 0.00009 0.00009 1.90160 A36 2.03263 0.00000 0.00000 0.00004 0.00004 2.03267 A37 1.92274 0.00000 0.00000 -0.00003 -0.00003 1.92271 A38 1.88597 0.00000 0.00000 0.00005 0.00005 1.88602 A39 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A40 1.83825 0.00000 0.00000 -0.00003 -0.00003 1.83822 A41 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A42 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A43 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A44 1.92273 0.00000 0.00000 0.00005 0.00005 1.92278 A45 1.88598 0.00000 0.00000 -0.00006 -0.00006 1.88592 A46 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A47 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90561 A48 1.83824 0.00000 0.00000 0.00003 0.00003 1.83827 A49 1.77316 0.00000 0.00000 -0.00045 -0.00045 1.77271 A50 1.84715 0.00000 0.00000 0.00012 0.00012 1.84727 A51 1.84721 0.00000 0.00000 -0.00002 -0.00002 1.84719 A52 1.87259 0.00000 0.00000 0.00003 0.00003 1.87262 A53 1.91797 0.00000 0.00000 -0.00004 -0.00004 1.91792 A54 1.91216 0.00000 0.00000 0.00011 0.00011 1.91227 A55 1.91795 0.00000 0.00000 0.00002 0.00002 1.91797 A56 1.91224 0.00000 0.00000 -0.00011 -0.00011 1.91213 A57 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -1.15233 0.00000 0.00000 -0.00010 -0.00010 -1.15243 D2 -1.20412 0.00000 0.00000 0.00008 0.00008 -1.20404 D3 -2.98722 0.00000 0.00000 -0.00008 -0.00008 -2.98731 D4 0.58091 0.00000 0.00000 0.00015 0.00015 0.58105 D5 1.73972 0.00000 0.00000 -0.00006 -0.00006 1.73966 D6 1.68793 0.00000 0.00000 0.00012 0.00012 1.68805 D7 -0.09518 0.00000 0.00000 -0.00004 -0.00004 -0.09522 D8 -2.81023 0.00000 0.00000 0.00019 0.00019 -2.81004 D9 0.00001 0.00000 0.00000 0.00019 0.00019 0.00020 D10 2.89299 0.00000 0.00000 0.00015 0.00015 2.89313 D11 -2.89298 0.00000 0.00000 0.00015 0.00015 -2.89284 D12 0.00000 0.00000 0.00000 0.00010 0.00010 0.00010 D13 0.99657 0.00000 0.00000 -0.00045 -0.00045 0.99612 D14 -1.00137 0.00000 0.00000 -0.00043 -0.00043 -1.00179 D15 3.11071 0.00000 0.00000 -0.00043 -0.00043 3.11028 D16 1.11277 0.00000 0.00000 -0.00040 -0.00040 1.11237 D17 -1.12700 0.00000 0.00000 -0.00038 -0.00038 -1.12738 D18 -3.12494 0.00000 0.00000 -0.00035 -0.00035 -3.12530 D19 2.43214 0.00000 0.00000 0.00018 0.00018 2.43232 D20 -1.74434 0.00000 0.00000 0.00026 0.00026 -1.74408 D21 0.30018 0.00000 0.00000 0.00027 0.00027 0.30045 D22 -0.55036 0.00000 0.00000 -0.00080 -0.00080 -0.55116 D23 -2.72532 0.00000 0.00000 -0.00082 -0.00082 -2.72614 D24 1.55820 0.00000 0.00000 -0.00085 -0.00085 1.55736 D25 1.21344 0.00000 0.00000 -0.00057 -0.00057 1.21287 D26 -0.96151 0.00000 0.00000 -0.00059 -0.00059 -0.96210 D27 -2.96117 0.00000 0.00000 -0.00062 -0.00062 -2.96179 D28 1.61322 0.00000 0.00000 -0.00063 -0.00063 1.61259 D29 -0.56173 0.00000 0.00000 -0.00066 -0.00066 -0.56238 D30 -2.56139 0.00000 0.00000 -0.00068 -0.00068 -2.56207 D31 3.00539 0.00000 0.00000 -0.00058 -0.00058 3.00481 D32 0.83043 0.00000 0.00000 -0.00060 -0.00060 0.82983 D33 -1.16923 0.00000 0.00000 -0.00063 -0.00063 -1.16986 D34 1.15239 0.00000 0.00000 -0.00013 -0.00013 1.15226 D35 -1.73965 0.00000 0.00000 -0.00009 -0.00009 -1.73973 D36 1.20416 0.00000 0.00000 0.00003 0.00003 1.20419 D37 -1.68788 0.00000 0.00000 0.00007 0.00007 -1.68781 D38 2.98727 0.00000 0.00000 -0.00009 -0.00009 2.98718 D39 0.09523 0.00000 0.00000 -0.00005 -0.00005 0.09519 D40 -0.58098 0.00000 0.00000 0.00011 0.00011 -0.58088 D41 2.81017 0.00000 0.00000 0.00015 0.00015 2.81031 D42 -0.99647 0.00000 0.00000 -0.00044 -0.00044 -0.99690 D43 1.00144 0.00000 0.00000 -0.00033 -0.00033 1.00112 D44 -3.11061 0.00000 0.00000 -0.00042 -0.00042 -3.11103 D45 -1.11270 0.00000 0.00000 -0.00031 -0.00031 -1.11301 D46 1.12711 0.00000 0.00000 -0.00038 -0.00038 1.12673 D47 3.12502 0.00000 0.00000 -0.00027 -0.00027 3.12475 D48 2.72551 0.00000 0.00000 -0.00077 -0.00077 2.72473 D49 -1.55801 0.00000 0.00000 -0.00079 -0.00079 -1.55880 D50 0.55056 0.00000 0.00000 -0.00076 -0.00076 0.54980 D51 0.96155 0.00000 0.00000 -0.00059 -0.00059 0.96097 D52 2.96123 0.00000 0.00000 -0.00060 -0.00060 2.96063 D53 -1.21339 0.00000 0.00000 -0.00057 -0.00057 -1.21396 D54 0.56177 0.00000 0.00000 -0.00064 -0.00064 0.56112 D55 2.56144 0.00000 0.00000 -0.00066 -0.00066 2.56078 D56 -1.61318 0.00000 0.00000 -0.00063 -0.00063 -1.61381 D57 -0.83036 0.00000 0.00000 -0.00058 -0.00058 -0.83095 D58 1.16931 0.00000 0.00000 -0.00060 -0.00060 1.16871 D59 -3.00531 0.00000 0.00000 -0.00057 -0.00057 -3.00588 D60 1.28029 0.00000 0.00000 0.00073 0.00073 1.28102 D61 -2.44527 0.00000 0.00000 0.00039 0.00039 -2.44488 D62 -0.00007 0.00000 0.00000 0.00052 0.00052 0.00045 D63 1.77295 0.00000 0.00000 0.00012 0.00012 1.77307 D64 -1.91797 0.00000 0.00000 0.00038 0.00038 -1.91759 D65 -1.77283 0.00000 0.00000 0.00019 0.00019 -1.77264 D66 0.00018 0.00000 0.00000 -0.00020 -0.00020 -0.00002 D67 2.59245 0.00000 0.00000 0.00005 0.00005 2.59250 D68 1.91779 0.00000 0.00000 0.00051 0.00051 1.91831 D69 -2.59238 0.00000 0.00000 0.00012 0.00012 -2.59226 D70 -0.00011 0.00000 0.00000 0.00038 0.00038 0.00027 D71 2.16082 0.00000 0.00000 -0.00046 -0.00046 2.16036 D72 -2.47162 0.00000 0.00000 -0.00031 -0.00031 -2.47193 D73 0.18742 0.00000 0.00000 -0.00057 -0.00057 0.18686 D74 -0.42600 0.00000 0.00000 -0.00035 -0.00035 -0.42635 D75 0.34155 0.00000 0.00000 -0.00093 -0.00093 0.34062 D76 -2.16079 0.00000 0.00000 0.00005 0.00005 -2.16074 D77 -0.18726 0.00000 0.00000 0.00000 0.00000 -0.18726 D78 2.47154 0.00000 0.00000 0.00020 0.00020 2.47175 D79 -0.00012 0.00000 0.00000 0.00102 0.00102 0.00090 D80 2.16719 0.00000 0.00000 0.00108 0.00108 2.16827 D81 -2.09744 0.00000 0.00000 0.00110 0.00110 -2.09634 D82 -2.16743 0.00000 0.00000 0.00106 0.00106 -2.16637 D83 -0.00012 0.00000 0.00000 0.00112 0.00112 0.00100 D84 2.01843 0.00000 0.00000 0.00114 0.00114 2.01957 D85 2.09720 0.00000 0.00000 0.00108 0.00108 2.09828 D86 -2.01867 0.00000 0.00000 0.00114 0.00114 -2.01753 D87 -0.00013 0.00000 0.00000 0.00116 0.00116 0.00104 D88 0.61980 0.00000 0.00000 0.00053 0.00053 0.62033 D89 -1.57370 0.00000 0.00000 0.00049 0.00049 -1.57321 D90 2.64957 0.00000 0.00000 0.00050 0.00049 2.65006 D91 -0.30175 0.00000 0.00000 0.00057 0.00057 -0.30119 D92 1.78293 0.00000 0.00000 0.00058 0.00058 1.78351 D93 -2.37636 0.00000 0.00000 0.00062 0.00062 -2.37574 D94 0.30170 0.00000 0.00000 -0.00036 -0.00036 0.30134 D95 -1.78300 0.00000 0.00000 -0.00033 -0.00033 -1.78333 D96 2.37625 0.00000 0.00000 -0.00027 -0.00027 2.37599 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002002 0.001800 NO RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-5.456288D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776656 -0.706438 1.530931 2 6 0 1.104671 -1.366544 0.361002 3 6 0 1.105093 1.366241 0.362425 4 6 0 0.776999 0.704995 1.531684 5 1 0 0.305896 -1.246390 2.348595 6 1 0 0.306579 1.244293 2.349974 7 6 0 -0.713750 -0.690989 -0.876497 8 1 0 -0.382054 -1.344860 -1.671393 9 6 0 -0.713911 0.692412 -0.875424 10 1 0 -0.382343 1.347584 -1.669306 11 1 0 0.968124 2.445241 0.309873 12 1 0 0.967321 -2.445434 0.307242 13 6 0 2.117007 0.779030 -0.599508 14 1 0 1.949906 1.172137 -1.611369 15 1 0 3.113047 1.140187 -0.308538 16 6 0 2.117260 -0.778628 -0.599796 17 1 0 1.951297 -1.171397 -1.611966 18 1 0 3.113121 -1.139557 -0.307925 19 8 0 -1.781300 -1.144030 -0.105002 20 8 0 -1.781297 1.144082 -0.102985 21 6 0 -2.580721 -0.000262 0.160489 22 1 0 -3.466677 0.000279 -0.499099 23 1 0 -2.883691 -0.001114 1.211254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382775 0.000000 3 C 2.401931 2.732785 0.000000 4 C 1.411433 2.401903 1.382771 0.000000 5 H 1.087078 2.145462 3.377784 2.167299 0.000000 6 H 2.167293 3.377786 2.145425 1.087078 2.490684 7 C 2.831476 2.300964 3.012526 3.157600 3.427735 8 H 3.464834 2.518224 3.701093 3.975551 4.079617 9 C 3.157391 3.012522 2.301106 2.831455 3.897853 10 H 3.975400 3.701331 2.518083 3.464582 4.831760 11 H 3.385369 3.814572 1.088928 2.134901 4.268849 12 H 2.134918 1.088926 3.814563 3.385363 2.458112 13 C 2.922658 2.559471 1.514629 2.518547 4.009210 14 H 3.844426 3.324090 2.155748 3.387139 4.922739 15 H 3.500342 3.281091 2.129124 3.005483 4.542709 16 C 2.518417 1.514633 2.559456 2.922438 3.491826 17 H 3.387296 2.155797 3.324739 3.844783 4.289408 18 H 3.004671 2.129051 3.280330 3.499142 3.866397 19 O 3.067719 2.931808 3.853727 3.555633 3.222887 20 O 3.554889 3.853225 2.932100 3.067543 4.010109 21 C 3.694425 3.935613 3.936157 3.694841 3.830561 22 H 4.756717 4.848217 4.848625 4.757047 4.888339 23 H 3.741365 4.300507 4.301228 3.741913 3.608007 6 7 8 9 10 6 H 0.000000 7 C 3.898270 0.000000 8 H 4.832114 1.081402 0.000000 9 C 3.427706 1.383401 2.212278 0.000000 10 H 4.079203 2.212274 2.692445 1.081404 0.000000 11 H 2.458034 3.751281 4.484781 2.703069 2.635481 12 H 4.268891 2.702835 2.635731 3.751176 4.485011 13 C 3.491929 3.201697 3.450384 2.845651 2.777493 14 H 4.289286 3.332618 3.431751 2.804937 2.339556 15 H 3.867142 4.280205 4.499840 3.894543 3.756654 16 C 4.008980 2.845850 2.777680 3.202415 3.451470 17 H 4.923173 2.806098 2.340544 3.334608 3.434302 18 H 4.541349 3.894795 3.757318 4.280693 4.500832 19 O 4.011264 1.392879 2.109930 2.259511 3.257648 20 O 3.222775 2.259527 3.257702 1.392833 2.109940 21 C 3.831353 2.244554 3.161942 2.244526 3.161915 22 H 4.888994 2.863370 3.563506 2.863284 3.563388 23 H 3.609092 3.089219 4.046418 3.089199 4.046400 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218820 3.541348 0.000000 14 H 2.505167 4.211101 1.098325 0.000000 15 H 2.585787 4.223743 1.098723 1.746793 0.000000 16 C 3.541376 2.218855 1.557659 2.203809 2.181347 17 H 4.211908 2.504943 2.203792 2.343535 2.896896 18 H 4.222968 2.586156 2.181339 2.897579 2.279744 19 O 4.540299 3.068960 4.374871 4.642808 5.404970 20 O 3.069655 4.539584 3.946717 4.024660 4.898660 21 C 4.312436 4.311497 4.822193 5.004057 5.825770 22 H 5.128327 5.127577 5.638623 5.652413 6.680455 23 H 4.651195 4.649971 5.375357 5.719036 6.290723 16 17 18 19 20 16 C 0.000000 17 H 1.098317 0.000000 18 H 1.098725 1.746818 0.000000 19 O 3.946784 4.025415 4.898627 0.000000 20 O 4.375201 4.644430 5.404844 2.288113 0.000000 21 C 4.822335 5.005232 5.825568 1.420481 1.420571 22 H 5.638900 5.653826 6.680533 2.074910 2.075018 23 H 5.375308 5.719899 6.290128 2.062536 2.062515 21 22 23 21 C 0.000000 22 H 1.104525 0.000000 23 H 1.093571 1.806982 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.813394 0.705347 1.466913 2 6 0 -1.102572 1.366345 0.287284 3 6 0 -1.103074 -1.366440 0.286633 4 6 0 -0.813778 -0.706087 1.466590 5 1 0 -0.369896 1.244665 2.300089 6 1 0 -0.370655 -1.246018 2.299569 7 6 0 0.755731 0.691654 -0.889975 8 1 0 0.450483 1.346135 -1.694903 9 6 0 0.755839 -0.691748 -0.889940 10 1 0 0.450671 -1.346310 -1.694835 11 1 0 -0.964456 -2.445406 0.237822 12 1 0 -0.963508 2.445270 0.238904 13 6 0 -2.082650 -0.778469 -0.707762 14 1 0 -1.882217 -1.170820 -1.713846 15 1 0 -3.087762 -1.139808 -0.450128 16 6 0 -2.082874 0.779190 -0.706884 17 1 0 -1.883559 1.172714 -1.712724 18 1 0 -3.087830 1.139935 -0.447800 19 8 0 1.797216 1.144075 -0.083293 20 8 0 1.797119 -1.144038 -0.083001 21 6 0 2.587416 0.000078 0.207601 22 1 0 3.494679 0.000001 -0.422359 23 1 0 2.855507 0.000128 1.267802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534150 0.9990750 0.9274485 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1477624588 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 0.000001 0.000035 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586530 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001630 -0.000000320 -0.000001111 2 6 -0.000000848 0.000001412 -0.000001103 3 6 0.000001165 0.000000140 0.000000263 4 6 0.000000454 0.000000676 0.000000227 5 1 0.000001214 0.000000032 -0.000000172 6 1 0.000001602 0.000000121 0.000000151 7 6 -0.000013431 0.000004843 0.000006334 8 1 -0.000000714 0.000000756 -0.000001239 9 6 0.000014600 0.000002601 -0.000006211 10 1 -0.000001467 0.000001170 0.000002259 11 1 -0.000000328 0.000000017 -0.000000816 12 1 0.000000548 -0.000000012 -0.000000230 13 6 0.000000222 0.000000861 -0.000001011 14 1 0.000000179 0.000000774 -0.000000821 15 1 -0.000000210 -0.000000292 -0.000000804 16 6 -0.000001136 -0.000001139 -0.000001095 17 1 -0.000002746 0.000000580 -0.000000392 18 1 -0.000000088 -0.000000878 -0.000002762 19 8 0.000014735 -0.000017243 0.000006325 20 8 -0.000014711 -0.000021559 -0.000002081 21 6 0.000000132 0.000025900 0.000000655 22 1 -0.000000910 0.000005996 0.000002198 23 1 0.000000109 -0.000004435 0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025900 RMS 0.000006053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016982 RMS 0.000002205 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 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02850 0.00029 0.00199 0.00372 0.00449 Eigenvalues --- 0.00710 0.01029 0.01173 0.01209 0.01226 Eigenvalues --- 0.01567 0.01701 0.01914 0.02057 0.02811 Eigenvalues --- 0.03043 0.03256 0.03478 0.03542 0.03821 Eigenvalues --- 0.03991 0.05165 0.05497 0.05992 0.06251 Eigenvalues --- 0.06453 0.06860 0.07447 0.07933 0.08377 Eigenvalues --- 0.09069 0.09629 0.10081 0.10967 0.11549 Eigenvalues --- 0.11653 0.12032 0.13472 0.15954 0.18118 Eigenvalues --- 0.22091 0.23146 0.24440 0.25857 0.26638 Eigenvalues --- 0.27460 0.28866 0.29258 0.29905 0.30305 Eigenvalues --- 0.31569 0.32745 0.32950 0.33651 0.34682 Eigenvalues --- 0.35091 0.35133 0.35978 0.36063 0.37468 Eigenvalues --- 0.42296 0.45058 0.47136 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49856 -0.47378 0.22073 -0.20589 -0.19302 D72 D63 R5 R10 D65 1 0.17749 0.17745 -0.17670 -0.16032 -0.15283 RFO step: Lambda0=3.565045828D-12 Lambda=-1.92309570D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040893 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34819 0.00000 0.00000 0.00029 0.00029 4.34848 R5 4.75875 0.00000 0.00000 -0.00008 -0.00008 4.75868 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.61306 0.00000 0.00000 0.00001 0.00001 2.61307 R9 4.34846 0.00000 0.00000 -0.00030 -0.00030 4.34816 R10 4.75849 0.00000 0.00000 0.00007 0.00007 4.75856 R11 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R15 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R16 2.63216 0.00000 0.00000 -0.00004 -0.00004 2.63212 R17 4.42299 0.00000 0.00000 -0.00115 -0.00115 4.42184 R18 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63207 0.00000 0.00000 0.00005 0.00005 2.63213 R20 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R23 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.68432 0.00001 0.00000 0.00006 0.00006 2.68438 R26 2.68449 -0.00002 0.00000 -0.00007 -0.00007 2.68442 R27 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R28 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06891 0.00000 0.00000 0.00003 0.00003 2.06894 A2 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09667 A3 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69855 0.00000 0.00000 -0.00010 -0.00010 1.69845 A5 2.13967 0.00000 0.00000 -0.00012 -0.00012 2.13955 A6 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A7 2.10597 0.00000 0.00000 0.00013 0.00013 2.10610 A8 1.73621 0.00000 0.00000 0.00009 0.00009 1.73629 A9 1.64408 0.00000 0.00000 -0.00019 -0.00019 1.64389 A10 1.46482 0.00000 0.00000 -0.00005 -0.00005 1.46477 A11 1.44989 0.00000 0.00000 -0.00005 -0.00005 1.44984 A12 2.02371 0.00000 0.00000 -0.00003 -0.00003 2.02368 A13 1.69842 0.00000 0.00000 0.00010 0.00010 1.69852 A14 2.13953 0.00000 0.00000 0.00011 0.00011 2.13965 A15 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A16 2.10616 0.00000 0.00000 -0.00012 -0.00012 2.10605 A17 1.73632 0.00000 0.00000 -0.00008 -0.00008 1.73624 A18 1.64382 0.00000 0.00000 0.00018 0.00018 1.64400 A19 1.46470 0.00000 0.00000 0.00005 0.00005 1.46475 A20 1.44984 0.00000 0.00000 0.00005 0.00005 1.44989 A21 2.02366 0.00000 0.00000 0.00003 0.00003 2.02369 A22 2.06896 0.00000 0.00000 -0.00003 -0.00003 2.06893 A23 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A24 2.09665 0.00000 0.00000 0.00003 0.00003 2.09669 A25 1.86844 0.00000 0.00000 -0.00010 -0.00010 1.86835 A26 1.78474 0.00000 0.00000 0.00011 0.00011 1.78485 A27 2.22088 0.00000 0.00000 0.00003 0.00003 2.22092 A28 2.03260 0.00000 0.00000 0.00005 0.00005 2.03265 A29 1.90153 0.00000 0.00000 0.00002 0.00002 1.90155 A30 0.91672 0.00000 0.00000 0.00010 0.00010 0.91682 A31 1.81554 0.00000 0.00000 -0.00016 -0.00016 1.81538 A32 1.86832 0.00000 0.00000 0.00010 0.00010 1.86842 A33 1.78493 0.00000 0.00000 -0.00014 -0.00014 1.78478 A34 2.22087 0.00000 0.00000 -0.00002 -0.00002 2.22086 A35 1.90160 0.00000 0.00000 -0.00004 -0.00004 1.90156 A36 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A37 1.92271 0.00000 0.00000 0.00004 0.00004 1.92275 A38 1.88602 0.00000 0.00000 -0.00006 -0.00006 1.88596 A39 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A40 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A41 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A42 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A43 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A44 1.92278 0.00000 0.00000 -0.00005 -0.00005 1.92273 A45 1.88592 0.00000 0.00000 0.00007 0.00007 1.88598 A46 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A47 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A48 1.83827 0.00000 0.00000 -0.00003 -0.00003 1.83824 A49 1.77271 0.00000 0.00000 0.00050 0.00050 1.77321 A50 1.84727 -0.00001 0.00000 -0.00005 -0.00005 1.84722 A51 1.84719 0.00001 0.00000 0.00001 0.00001 1.84720 A52 1.87262 0.00000 0.00000 -0.00001 -0.00001 1.87261 A53 1.91792 0.00001 0.00000 0.00002 0.00002 1.91794 A54 1.91227 0.00000 0.00000 -0.00006 -0.00006 1.91221 A55 1.91797 0.00000 0.00000 -0.00001 -0.00001 1.91796 A56 1.91213 0.00000 0.00000 0.00006 0.00006 1.91219 A57 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15243 0.00000 0.00000 0.00012 0.00012 -1.15232 D2 -1.20404 0.00000 0.00000 -0.00008 -0.00008 -1.20412 D3 -2.98731 0.00000 0.00000 0.00008 0.00008 -2.98722 D4 0.58105 0.00000 0.00000 -0.00014 -0.00014 0.58091 D5 1.73966 0.00000 0.00000 0.00008 0.00008 1.73974 D6 1.68805 0.00000 0.00000 -0.00012 -0.00012 1.68793 D7 -0.09522 0.00000 0.00000 0.00005 0.00005 -0.09517 D8 -2.81004 0.00000 0.00000 -0.00018 -0.00018 -2.81022 D9 0.00020 0.00000 0.00000 -0.00021 -0.00021 -0.00001 D10 2.89313 0.00000 0.00000 -0.00017 -0.00017 2.89296 D11 -2.89284 0.00000 0.00000 -0.00017 -0.00017 -2.89301 D12 0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00003 D13 0.99612 0.00000 0.00000 0.00045 0.00045 0.99657 D14 -1.00179 0.00000 0.00000 0.00041 0.00041 -1.00138 D15 3.11028 0.00000 0.00000 0.00043 0.00043 3.11071 D16 1.11237 0.00000 0.00000 0.00039 0.00039 1.11276 D17 -1.12738 0.00000 0.00000 0.00037 0.00037 -1.12701 D18 -3.12530 0.00000 0.00000 0.00034 0.00034 -3.12496 D19 2.43232 0.00000 0.00000 -0.00022 -0.00022 2.43210 D20 -1.74408 0.00000 0.00000 -0.00030 -0.00030 -1.74438 D21 0.30045 0.00000 0.00000 -0.00030 -0.00030 0.30015 D22 -0.55116 0.00000 0.00000 0.00086 0.00086 -0.55031 D23 -2.72614 0.00000 0.00000 0.00089 0.00089 -2.72525 D24 1.55736 0.00000 0.00000 0.00091 0.00091 1.55827 D25 1.21287 0.00000 0.00000 0.00064 0.00064 1.21352 D26 -0.96210 0.00000 0.00000 0.00068 0.00068 -0.96143 D27 -2.96179 0.00000 0.00000 0.00070 0.00070 -2.96109 D28 1.61259 0.00000 0.00000 0.00072 0.00072 1.61331 D29 -0.56238 0.00000 0.00000 0.00075 0.00075 -0.56163 D30 -2.56207 0.00000 0.00000 0.00077 0.00077 -2.56130 D31 3.00481 0.00000 0.00000 0.00064 0.00064 3.00544 D32 0.82983 0.00000 0.00000 0.00067 0.00067 0.83050 D33 -1.16986 0.00000 0.00000 0.00069 0.00069 -1.16917 D34 1.15226 0.00000 0.00000 0.00012 0.00012 1.15238 D35 -1.73973 0.00000 0.00000 0.00008 0.00008 -1.73965 D36 1.20419 0.00000 0.00000 -0.00007 -0.00007 1.20412 D37 -1.68781 0.00000 0.00000 -0.00010 -0.00010 -1.68791 D38 2.98718 0.00000 0.00000 0.00009 0.00009 2.98727 D39 0.09519 0.00000 0.00000 0.00005 0.00005 0.09523 D40 -0.58088 0.00000 0.00000 -0.00013 -0.00013 -0.58101 D41 2.81031 0.00000 0.00000 -0.00016 -0.00016 2.81015 D42 -0.99690 0.00000 0.00000 0.00045 0.00045 -0.99646 D43 1.00112 0.00000 0.00000 0.00038 0.00038 1.00150 D44 -3.11103 0.00000 0.00000 0.00043 0.00043 -3.11060 D45 -1.11301 0.00000 0.00000 0.00037 0.00037 -1.11264 D46 1.12673 0.00000 0.00000 0.00038 0.00038 1.12710 D47 3.12475 0.00000 0.00000 0.00031 0.00031 3.12506 D48 2.72473 0.00000 0.00000 0.00086 0.00086 2.72559 D49 -1.55880 0.00000 0.00000 0.00088 0.00088 -1.55791 D50 0.54980 0.00000 0.00000 0.00084 0.00084 0.55064 D51 0.96097 0.00000 0.00000 0.00066 0.00066 0.96163 D52 2.96063 0.00000 0.00000 0.00068 0.00068 2.96131 D53 -1.21396 0.00000 0.00000 0.00064 0.00064 -1.21332 D54 0.56112 0.00000 0.00000 0.00073 0.00073 0.56185 D55 2.56078 0.00000 0.00000 0.00075 0.00075 2.56153 D56 -1.61381 0.00000 0.00000 0.00071 0.00071 -1.61310 D57 -0.83095 0.00000 0.00000 0.00065 0.00065 -0.83029 D58 1.16871 0.00000 0.00000 0.00067 0.00067 1.16939 D59 -3.00588 0.00000 0.00000 0.00063 0.00063 -3.00524 D60 1.28102 0.00000 0.00000 -0.00075 -0.00075 1.28027 D61 -2.44488 0.00000 0.00000 -0.00053 -0.00053 -2.44541 D62 0.00045 0.00000 0.00000 -0.00052 -0.00052 -0.00007 D63 1.77307 0.00000 0.00000 -0.00020 -0.00020 1.77287 D64 -1.91759 0.00000 0.00000 -0.00038 -0.00038 -1.91797 D65 -1.77264 0.00000 0.00000 -0.00022 -0.00022 -1.77286 D66 -0.00002 0.00000 0.00000 0.00011 0.00011 0.00008 D67 2.59250 0.00000 0.00000 -0.00008 -0.00008 2.59242 D68 1.91831 0.00000 0.00000 -0.00043 -0.00043 1.91787 D69 -2.59226 0.00000 0.00000 -0.00011 -0.00011 -2.59237 D70 0.00027 0.00000 0.00000 -0.00030 -0.00030 -0.00003 D71 2.16036 0.00000 0.00000 0.00028 0.00028 2.16064 D72 -2.47193 0.00000 0.00000 0.00015 0.00015 -2.47178 D73 0.18686 0.00000 0.00000 0.00033 0.00033 0.18719 D74 -0.42635 0.00000 0.00000 0.00041 0.00041 -0.42595 D75 0.34062 0.00000 0.00000 0.00104 0.00104 0.34166 D76 -2.16074 0.00000 0.00000 0.00010 0.00010 -2.16064 D77 -0.18726 0.00000 0.00000 0.00013 0.00013 -0.18714 D78 2.47175 0.00000 0.00000 -0.00003 -0.00003 2.47171 D79 0.00090 0.00000 0.00000 -0.00112 -0.00112 -0.00021 D80 2.16827 0.00000 0.00000 -0.00118 -0.00118 2.16709 D81 -2.09634 0.00000 0.00000 -0.00120 -0.00120 -2.09755 D82 -2.16637 0.00000 0.00000 -0.00116 -0.00116 -2.16754 D83 0.00100 0.00000 0.00000 -0.00123 -0.00123 -0.00023 D84 2.01957 0.00000 0.00000 -0.00125 -0.00125 2.01831 D85 2.09828 0.00000 0.00000 -0.00119 -0.00119 2.09709 D86 -2.01753 0.00000 0.00000 -0.00126 -0.00126 -2.01879 D87 0.00104 0.00000 0.00000 -0.00128 -0.00128 -0.00024 D88 0.62033 0.00000 0.00000 -0.00061 -0.00061 0.61972 D89 -1.57321 0.00000 0.00000 -0.00057 -0.00057 -1.57378 D90 2.65006 0.00000 0.00000 -0.00057 -0.00057 2.64950 D91 -0.30119 0.00000 0.00000 -0.00025 -0.00025 -0.30144 D92 1.78351 0.00000 0.00000 -0.00026 -0.00026 1.78325 D93 -2.37574 0.00000 0.00000 -0.00028 -0.00028 -2.37603 D94 0.30134 0.00000 0.00000 0.00008 0.00008 0.30142 D95 -1.78333 0.00000 0.00000 0.00007 0.00007 -1.78326 D96 2.37599 0.00000 0.00000 0.00004 0.00004 2.37603 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002105 0.001800 NO RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-9.613642D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776887 -0.706490 1.530966 2 6 0 1.104957 -1.366578 0.361049 3 6 0 1.104833 1.366205 0.362391 4 6 0 0.776813 0.704943 1.531666 5 1 0 0.306344 -1.246545 2.348688 6 1 0 0.306190 1.244138 2.349907 7 6 0 -0.713865 -0.691246 -0.876264 8 1 0 -0.382260 -1.345428 -1.670943 9 6 0 -0.713797 0.692156 -0.875590 10 1 0 -0.382175 1.347029 -1.669697 11 1 0 0.967639 2.445172 0.309773 12 1 0 0.967832 -2.445502 0.307363 13 6 0 2.117151 0.779160 -0.599220 14 1 0 1.950719 1.172675 -1.611027 15 1 0 3.113083 1.140011 -0.307498 16 6 0 2.117107 -0.778500 -0.600108 17 1 0 1.950420 -1.170856 -1.612325 18 1 0 3.113088 -1.139741 -0.309039 19 8 0 -1.781320 -1.143910 -0.104460 20 8 0 -1.781229 1.144187 -0.103374 21 6 0 -2.580736 0.000032 0.160461 22 1 0 -3.466608 0.000366 -0.499245 23 1 0 -2.883841 -0.000440 1.211186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401912 2.732784 0.000000 4 C 1.411433 2.401921 1.382775 0.000000 5 H 1.087078 2.145437 3.377783 2.167296 0.000000 6 H 2.167296 3.377784 2.145448 1.087077 2.490684 7 C 2.831490 2.301115 3.012479 3.157466 3.427755 8 H 3.464691 2.518184 3.701195 3.975446 4.079386 9 C 3.157509 3.012561 2.300946 2.831424 3.898104 10 H 3.975501 3.701237 2.518123 3.464715 4.831987 11 H 3.385362 3.814568 1.088927 2.134909 4.268872 12 H 2.134907 1.088927 3.814565 3.385367 2.458062 13 C 2.922526 2.559463 1.514631 2.518469 4.009073 14 H 3.844641 3.324485 2.155773 3.387233 4.923001 15 H 3.499619 3.280627 2.129081 3.004990 4.541889 16 C 2.518502 1.514631 2.559465 2.922575 3.491894 17 H 3.387196 2.155764 3.324334 3.844561 4.289328 18 H 3.005189 2.129099 3.280804 3.499890 3.866876 19 O 3.067634 2.932042 3.853375 3.555166 3.222857 20 O 3.555283 3.853531 2.931822 3.067551 4.010757 21 C 3.694739 3.936012 3.935813 3.694623 3.831126 22 H 4.756959 4.848489 4.848299 4.756853 4.888832 23 H 3.741884 4.301113 4.300894 3.741746 3.608874 6 7 8 9 10 6 H 0.000000 7 C 3.898000 0.000000 8 H 4.831879 1.081402 0.000000 9 C 3.427665 1.383402 2.212295 0.000000 10 H 4.079417 2.212265 2.692457 1.081405 0.000000 11 H 2.458077 3.751167 4.484876 2.702846 2.635567 12 H 4.268864 2.703053 2.635642 3.751287 4.484928 13 C 3.491867 3.202109 3.451017 2.845737 2.777594 14 H 4.289357 3.333780 3.433252 2.805604 2.340136 15 H 3.866690 4.280482 4.500423 3.894651 3.757029 16 C 4.009123 2.845748 2.777576 3.201989 3.450841 17 H 4.922902 2.805392 2.339937 3.333412 3.432788 18 H 4.542197 3.894671 3.756933 4.280406 4.500253 19 O 4.010534 1.392855 2.109941 2.259510 3.257660 20 O 3.222716 2.259522 3.257695 1.392861 2.109945 21 C 3.830903 2.244520 3.161899 2.244526 3.161890 22 H 4.888624 2.863226 3.563319 2.863246 3.563311 23 H 3.608596 3.089248 4.046427 3.089242 4.046417 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.218838 3.541367 0.000000 14 H 2.505029 4.211590 1.098320 0.000000 15 H 2.586001 4.223276 1.098724 1.746809 0.000000 16 C 3.541359 2.218836 1.557660 2.203798 2.181346 17 H 4.211410 2.505076 2.203802 2.343531 2.897320 18 H 4.223445 2.585940 2.181348 2.897161 2.279753 19 O 4.539810 3.069459 4.375050 4.643751 5.404877 20 O 3.069125 4.540035 3.946705 4.025080 4.898569 21 C 4.311840 4.312141 4.822272 5.004733 5.825643 22 H 5.127781 5.128074 5.638695 5.653123 6.680411 23 H 4.650534 4.650872 5.375432 5.719620 6.290479 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098724 1.746803 0.000000 19 O 3.946761 4.024955 4.898683 0.000000 20 O 4.374985 4.643443 5.404902 2.288097 0.000000 21 C 4.822272 5.004510 5.825731 1.420512 1.420532 22 H 5.638677 5.652866 6.680451 2.074950 2.074980 23 H 5.375467 5.719455 6.290648 2.062522 2.062521 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093570 1.806984 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.813651 0.705787 1.466725 2 6 0 -1.102935 1.366405 0.286915 3 6 0 -1.102717 -1.366379 0.287000 4 6 0 -0.813529 -0.705646 1.466775 5 1 0 -0.370400 1.245480 2.299791 6 1 0 -0.370160 -1.245204 2.299865 7 6 0 0.755795 0.691709 -0.889962 8 1 0 0.450584 1.346247 -1.694858 9 6 0 0.755774 -0.691692 -0.889929 10 1 0 0.450594 -1.346210 -1.694857 11 1 0 -0.963806 -2.445317 0.238444 12 1 0 -0.964166 2.445358 0.238285 13 6 0 -2.082753 -0.778925 -0.707250 14 1 0 -1.882974 -1.171965 -1.713190 15 1 0 -3.087758 -1.139946 -0.448748 16 6 0 -2.082758 0.778735 -0.707418 17 1 0 -1.882750 1.171566 -1.713396 18 1 0 -3.087827 1.139807 -0.449236 19 8 0 1.797153 1.144054 -0.083114 20 8 0 1.797142 -1.144044 -0.083087 21 6 0 2.587441 0.000017 0.207537 22 1 0 3.494619 0.000020 -0.422550 23 1 0 2.855678 0.000014 1.267700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534256 0.9990781 0.9274507 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1486810917 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 0.000000 -0.000031 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586538 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001516 -0.000000372 -0.000000669 2 6 -0.000000224 0.000000481 -0.000001387 3 6 0.000000914 0.000000324 0.000000177 4 6 0.000001219 0.000000404 -0.000000156 5 1 0.000001293 0.000000006 -0.000000082 6 1 0.000001478 0.000000087 0.000000067 7 6 -0.000002240 0.000001265 0.000002726 8 1 -0.000001290 0.000000673 0.000000113 9 6 0.000003561 0.000000180 -0.000001628 10 1 -0.000000716 0.000000448 0.000001149 11 1 0.000000202 -0.000000002 -0.000000524 12 1 0.000000052 0.000000040 -0.000000694 13 6 -0.000000260 0.000000018 -0.000001126 14 1 -0.000001131 0.000000031 -0.000000884 15 1 -0.000000084 0.000000180 -0.000001905 16 6 -0.000001365 -0.000000554 -0.000001052 17 1 -0.000000420 -0.000000238 -0.000000421 18 1 -0.000000212 -0.000000016 -0.000001366 19 8 0.000003862 -0.000005161 0.000001874 20 8 -0.000005831 -0.000006206 -0.000000056 21 6 -0.000000544 0.000007999 0.000002330 22 1 -0.000000346 0.000001707 0.000002001 23 1 0.000000566 -0.000001296 0.000001514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007999 RMS 0.000001931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005083 RMS 0.000000702 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 5 6 7 8 9 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02851 0.00047 0.00196 0.00373 0.00443 Eigenvalues --- 0.00700 0.01027 0.01169 0.01208 0.01226 Eigenvalues --- 0.01566 0.01702 0.01913 0.02058 0.02810 Eigenvalues --- 0.03041 0.03254 0.03479 0.03543 0.03818 Eigenvalues --- 0.03989 0.05164 0.05494 0.05992 0.06249 Eigenvalues --- 0.06450 0.06848 0.07435 0.07936 0.08375 Eigenvalues --- 0.09067 0.09624 0.10107 0.10967 0.11549 Eigenvalues --- 0.11654 0.12032 0.13472 0.15953 0.18117 Eigenvalues --- 0.22089 0.23132 0.24439 0.25875 0.26634 Eigenvalues --- 0.27461 0.28865 0.29255 0.29905 0.30305 Eigenvalues --- 0.31569 0.32754 0.32949 0.33650 0.34681 Eigenvalues --- 0.35091 0.35133 0.35978 0.36063 0.37487 Eigenvalues --- 0.42301 0.45058 0.47135 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D67 D78 1 -0.49822 -0.47360 0.22062 -0.20667 -0.19310 D72 D63 R5 R10 D65 1 0.17837 0.17747 -0.17535 -0.16006 -0.15360 RFO step: Lambda0=9.025592773D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008925 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34848 0.00000 0.00000 -0.00012 -0.00012 4.34835 R5 4.75868 0.00000 0.00000 -0.00002 -0.00002 4.75866 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R9 4.34816 0.00000 0.00000 0.00014 0.00014 4.34830 R10 4.75856 0.00000 0.00000 0.00000 0.00000 4.75856 R11 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R15 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R16 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R17 4.42184 0.00000 0.00000 0.00024 0.00024 4.42208 R18 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63213 0.00000 0.00000 0.00000 0.00000 2.63213 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.68438 0.00000 0.00000 0.00003 0.00003 2.68441 R26 2.68442 -0.00001 0.00000 -0.00004 -0.00004 2.68438 R27 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R28 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A5 2.13955 0.00000 0.00000 0.00005 0.00005 2.13960 A6 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A7 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A8 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73627 A9 1.64389 0.00000 0.00000 0.00005 0.00005 1.64394 A10 1.46477 0.00000 0.00000 0.00000 0.00000 1.46477 A11 1.44984 0.00000 0.00000 0.00002 0.00002 1.44986 A12 2.02368 0.00000 0.00000 0.00000 0.00000 2.02369 A13 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A14 2.13965 0.00000 0.00000 -0.00003 -0.00003 2.13961 A15 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A16 2.10605 0.00000 0.00000 0.00003 0.00003 2.10607 A17 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A18 1.64400 0.00000 0.00000 -0.00006 -0.00006 1.64393 A19 1.46475 0.00000 0.00000 -0.00001 -0.00001 1.46474 A20 1.44989 0.00000 0.00000 -0.00003 -0.00003 1.44986 A21 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A22 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A23 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A24 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A25 1.86835 0.00000 0.00000 0.00003 0.00003 1.86837 A26 1.78485 0.00000 0.00000 -0.00003 -0.00003 1.78482 A27 2.22092 0.00000 0.00000 -0.00004 -0.00004 2.22088 A28 2.03265 0.00000 0.00000 0.00000 0.00000 2.03264 A29 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A30 0.91682 0.00000 0.00000 -0.00002 -0.00002 0.91680 A31 1.81538 0.00000 0.00000 0.00003 0.00003 1.81541 A32 1.86842 0.00000 0.00000 -0.00003 -0.00003 1.86839 A33 1.78478 0.00000 0.00000 0.00005 0.00005 1.78483 A34 2.22086 0.00000 0.00000 0.00004 0.00004 2.22089 A35 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90155 A36 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A37 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A38 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A39 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A40 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A41 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A42 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A43 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A44 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A45 1.88598 0.00000 0.00000 -0.00002 -0.00002 1.88597 A46 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A47 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A48 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A49 1.77321 0.00000 0.00000 -0.00011 -0.00011 1.77310 A50 1.84722 0.00000 0.00000 -0.00002 -0.00002 1.84720 A51 1.84720 0.00000 0.00000 0.00001 0.00001 1.84722 A52 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A53 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A54 1.91221 0.00000 0.00000 -0.00002 -0.00002 1.91219 A55 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A56 1.91219 0.00000 0.00000 0.00002 0.00002 1.91221 A57 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15232 0.00000 0.00000 -0.00003 -0.00003 -1.15234 D2 -1.20412 0.00000 0.00000 0.00001 0.00001 -1.20410 D3 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D4 0.58091 0.00000 0.00000 0.00005 0.00005 0.58096 D5 1.73974 0.00000 0.00000 -0.00004 -0.00004 1.73970 D6 1.68793 0.00000 0.00000 0.00000 0.00000 1.68794 D7 -0.09517 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D8 -2.81022 0.00000 0.00000 0.00004 0.00004 -2.81018 D9 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D10 2.89296 0.00000 0.00000 0.00003 0.00003 2.89299 D11 -2.89301 0.00000 0.00000 0.00003 0.00003 -2.89298 D12 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D13 0.99657 0.00000 0.00000 -0.00008 -0.00008 0.99650 D14 -1.00138 0.00000 0.00000 -0.00008 -0.00008 -1.00146 D15 3.11071 0.00000 0.00000 -0.00007 -0.00007 3.11064 D16 1.11276 0.00000 0.00000 -0.00008 -0.00008 1.11269 D17 -1.12701 0.00000 0.00000 -0.00006 -0.00006 -1.12707 D18 -3.12496 0.00000 0.00000 -0.00007 -0.00007 -3.12503 D19 2.43210 0.00000 0.00000 0.00005 0.00005 2.43215 D20 -1.74438 0.00000 0.00000 0.00006 0.00006 -1.74432 D21 0.30015 0.00000 0.00000 0.00006 0.00006 0.30021 D22 -0.55031 0.00000 0.00000 -0.00020 -0.00020 -0.55051 D23 -2.72525 0.00000 0.00000 -0.00021 -0.00021 -2.72546 D24 1.55827 0.00000 0.00000 -0.00021 -0.00021 1.55806 D25 1.21352 0.00000 0.00000 -0.00013 -0.00013 1.21339 D26 -0.96143 0.00000 0.00000 -0.00014 -0.00014 -0.96156 D27 -2.96109 0.00000 0.00000 -0.00014 -0.00014 -2.96124 D28 1.61331 0.00000 0.00000 -0.00014 -0.00014 1.61317 D29 -0.56163 0.00000 0.00000 -0.00015 -0.00015 -0.56179 D30 -2.56130 0.00000 0.00000 -0.00015 -0.00015 -2.56146 D31 3.00544 0.00000 0.00000 -0.00013 -0.00013 3.00531 D32 0.83050 0.00000 0.00000 -0.00014 -0.00014 0.83036 D33 -1.16917 0.00000 0.00000 -0.00014 -0.00014 -1.16931 D34 1.15238 0.00000 0.00000 -0.00004 -0.00004 1.15235 D35 -1.73965 0.00000 0.00000 -0.00004 -0.00004 -1.73969 D36 1.20412 0.00000 0.00000 0.00000 0.00000 1.20413 D37 -1.68791 0.00000 0.00000 -0.00001 -0.00001 -1.68791 D38 2.98727 0.00000 0.00000 -0.00003 -0.00003 2.98724 D39 0.09523 0.00000 0.00000 -0.00003 -0.00003 0.09520 D40 -0.58101 0.00000 0.00000 0.00005 0.00005 -0.58095 D41 2.81015 0.00000 0.00000 0.00004 0.00004 2.81019 D42 -0.99646 0.00000 0.00000 -0.00007 -0.00007 -0.99653 D43 1.00150 0.00000 0.00000 -0.00007 -0.00007 1.00143 D44 -3.11060 0.00000 0.00000 -0.00007 -0.00007 -3.11067 D45 -1.11264 0.00000 0.00000 -0.00007 -0.00007 -1.11272 D46 1.12710 0.00000 0.00000 -0.00006 -0.00006 1.12705 D47 3.12506 0.00000 0.00000 -0.00006 -0.00006 3.12500 D48 2.72559 0.00000 0.00000 -0.00020 -0.00020 2.72539 D49 -1.55791 0.00000 0.00000 -0.00021 -0.00021 -1.55813 D50 0.55064 0.00000 0.00000 -0.00020 -0.00020 0.55044 D51 0.96163 0.00000 0.00000 -0.00014 -0.00014 0.96149 D52 2.96131 0.00000 0.00000 -0.00014 -0.00014 2.96116 D53 -1.21332 0.00000 0.00000 -0.00013 -0.00013 -1.21345 D54 0.56185 0.00000 0.00000 -0.00015 -0.00015 0.56170 D55 2.56153 0.00000 0.00000 -0.00016 -0.00016 2.56137 D56 -1.61310 0.00000 0.00000 -0.00015 -0.00015 -1.61325 D57 -0.83029 0.00000 0.00000 -0.00013 -0.00013 -0.83042 D58 1.16939 0.00000 0.00000 -0.00014 -0.00014 1.16925 D59 -3.00524 0.00000 0.00000 -0.00012 -0.00012 -3.00537 D60 1.28027 0.00000 0.00000 0.00018 0.00018 1.28044 D61 -2.44541 0.00000 0.00000 0.00012 0.00012 -2.44529 D62 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 D63 1.77287 0.00000 0.00000 -0.00001 -0.00001 1.77286 D64 -1.91797 0.00000 0.00000 0.00005 0.00005 -1.91793 D65 -1.77286 0.00000 0.00000 0.00001 0.00001 -1.77284 D66 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D67 2.59242 0.00000 0.00000 -0.00003 -0.00003 2.59240 D68 1.91787 0.00000 0.00000 0.00007 0.00007 1.91794 D69 -2.59237 0.00000 0.00000 -0.00003 -0.00003 -2.59240 D70 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D71 2.16064 0.00000 0.00000 0.00002 0.00002 2.16066 D72 -2.47178 0.00000 0.00000 0.00006 0.00006 -2.47172 D73 0.18719 0.00000 0.00000 0.00000 0.00000 0.18718 D74 -0.42595 0.00000 0.00000 -0.00008 -0.00008 -0.42603 D75 0.34166 0.00000 0.00000 -0.00023 -0.00023 0.34143 D76 -2.16064 0.00000 0.00000 -0.00004 -0.00004 -2.16068 D77 -0.18714 0.00000 0.00000 -0.00005 -0.00005 -0.18719 D78 2.47171 0.00000 0.00000 0.00001 0.00001 2.47173 D79 -0.00021 0.00000 0.00000 0.00025 0.00025 0.00004 D80 2.16709 0.00000 0.00000 0.00027 0.00027 2.16736 D81 -2.09755 0.00000 0.00000 0.00028 0.00028 -2.09727 D82 -2.16754 0.00000 0.00000 0.00026 0.00026 -2.16727 D83 -0.00023 0.00000 0.00000 0.00028 0.00028 0.00005 D84 2.01831 0.00000 0.00000 0.00029 0.00029 2.01860 D85 2.09709 0.00000 0.00000 0.00027 0.00027 2.09737 D86 -2.01879 0.00000 0.00000 0.00029 0.00029 -2.01850 D87 -0.00024 0.00000 0.00000 0.00029 0.00029 0.00005 D88 0.61972 0.00000 0.00000 0.00012 0.00012 0.61984 D89 -1.57378 0.00000 0.00000 0.00011 0.00011 -1.57367 D90 2.64950 0.00000 0.00000 0.00010 0.00010 2.64960 D91 -0.30144 0.00000 0.00000 -0.00003 -0.00003 -0.30147 D92 1.78325 0.00000 0.00000 -0.00003 -0.00003 1.78322 D93 -2.37603 0.00000 0.00000 -0.00004 -0.00004 -2.37607 D94 0.30142 0.00000 0.00000 0.00005 0.00005 0.30147 D95 -1.78326 0.00000 0.00000 0.00004 0.00004 -1.78322 D96 2.37603 0.00000 0.00000 0.00003 0.00003 2.37606 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000477 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-8.734847D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,8) 2.5182 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3009 -DE/DX = 0.0 ! ! R10 R(3,10) 2.5181 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R16 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(8,17) 2.3399 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R19 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R22 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R23 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R24 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R27 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5417 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1306 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3139 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.5874 -DE/DX = 0.0 ! ! A6 A(1,2,12) 119.0005 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.6705 -DE/DX = 0.0 ! ! A8 A(7,2,12) 99.4822 -DE/DX = 0.0 ! ! A9 A(7,2,16) 94.1878 -DE/DX = 0.0 ! ! A10 A(8,2,12) 83.9249 -DE/DX = 0.0 ! ! A11 A(8,2,16) 83.0698 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.9485 -DE/DX = 0.0 ! ! A13 A(4,3,9) 97.318 -DE/DX = 0.0 ! ! A14 A(4,3,10) 122.5926 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.0003 -DE/DX = 0.0 ! ! A16 A(4,3,13) 120.6675 -DE/DX = 0.0 ! ! A17 A(9,3,11) 99.479 -DE/DX = 0.0 ! ! A18 A(9,3,13) 94.194 -DE/DX = 0.0 ! ! A19 A(10,3,11) 83.9239 -DE/DX = 0.0 ! ! A20 A(10,3,13) 83.0727 -DE/DX = 0.0 ! ! A21 A(11,3,13) 115.9487 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.5407 -DE/DX = 0.0 ! ! A23 A(1,4,6) 119.7621 -DE/DX = 0.0 ! ! A24 A(3,4,6) 120.1313 -DE/DX = 0.0 ! ! A25 A(2,7,9) 107.0484 -DE/DX = 0.0 ! ! A26 A(2,7,19) 102.2645 -DE/DX = 0.0 ! ! A27 A(8,7,9) 127.2491 -DE/DX = 0.0 ! ! A28 A(8,7,19) 116.462 -DE/DX = 0.0 ! ! A29 A(9,7,19) 108.9509 -DE/DX = 0.0 ! ! A30 A(2,8,17) 52.5299 -DE/DX = 0.0 ! ! A31 A(7,8,17) 104.0136 -DE/DX = 0.0 ! ! A32 A(3,9,7) 107.0524 -DE/DX = 0.0 ! ! A33 A(3,9,20) 102.2605 -DE/DX = 0.0 ! ! A34 A(7,9,10) 127.2456 -DE/DX = 0.0 ! ! A35 A(7,9,20) 108.9515 -DE/DX = 0.0 ! ! A36 A(10,9,20) 116.4617 -DE/DX = 0.0 ! ! A37 A(3,13,14) 110.1652 -DE/DX = 0.0 ! ! A38 A(3,13,15) 108.0575 -DE/DX = 0.0 ! ! A39 A(3,13,16) 112.8255 -DE/DX = 0.0 ! ! A40 A(14,13,15) 105.3242 -DE/DX = 0.0 ! ! A41 A(14,13,16) 110.9626 -DE/DX = 0.0 ! ! A42 A(15,13,16) 109.1841 -DE/DX = 0.0 ! ! A43 A(2,16,13) 112.8253 -DE/DX = 0.0 ! ! A44 A(2,16,17) 110.1643 -DE/DX = 0.0 ! ! A45 A(2,16,18) 108.0589 -DE/DX = 0.0 ! ! A46 A(13,16,17) 110.9628 -DE/DX = 0.0 ! ! A47 A(13,16,18) 109.1842 -DE/DX = 0.0 ! ! A48 A(17,16,18) 105.3235 -DE/DX = 0.0 ! ! A49 A(8,17,16) 101.5974 -DE/DX = 0.0 ! ! A50 A(7,19,21) 105.838 -DE/DX = 0.0 ! ! A51 A(9,20,21) 105.837 -DE/DX = 0.0 ! ! A52 A(19,21,20) 107.2924 -DE/DX = 0.0 ! ! A53 A(19,21,22) 109.8899 -DE/DX = 0.0 ! ! A54 A(19,21,23) 109.5618 -DE/DX = 0.0 ! ! A55 A(20,21,22) 109.8909 -DE/DX = 0.0 ! ! A56 A(20,21,23) 109.5603 -DE/DX = 0.0 ! ! A57 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0228 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -68.9908 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -171.1553 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 33.2838 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 99.6796 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 96.7115 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) -5.4529 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -161.0138 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0007 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 165.7546 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -165.7571 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0017 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 57.0993 -DE/DX = 0.0 ! ! D14 D(1,2,7,19) -57.3747 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2307 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7567 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -64.5729 -DE/DX = 0.0 ! ! D18 D(16,2,7,19) -179.0469 -DE/DX = 0.0 ! ! D19 D(1,2,8,17) 139.3492 -DE/DX = 0.0 ! ! D20 D(12,2,8,17) -99.9457 -DE/DX = 0.0 ! ! D21 D(16,2,8,17) 17.1971 -DE/DX = 0.0 ! ! D22 D(1,2,16,13) -31.5303 -DE/DX = 0.0 ! ! D23 D(1,2,16,17) -156.1453 -DE/DX = 0.0 ! ! D24 D(1,2,16,18) 89.2821 -DE/DX = 0.0 ! ! D25 D(7,2,16,13) 69.5294 -DE/DX = 0.0 ! ! D26 D(7,2,16,17) -55.0856 -DE/DX = 0.0 ! ! D27 D(7,2,16,18) -169.6582 -DE/DX = 0.0 ! ! D28 D(8,2,16,13) 92.4357 -DE/DX = 0.0 ! ! D29 D(8,2,16,17) -32.1792 -DE/DX = 0.0 ! ! D30 D(8,2,16,18) -146.7518 -DE/DX = 0.0 ! ! D31 D(12,2,16,13) 172.1993 -DE/DX = 0.0 ! ! D32 D(12,2,16,17) 47.5843 -DE/DX = 0.0 ! ! D33 D(12,2,16,18) -66.9883 -DE/DX = 0.0 ! ! D34 D(9,3,4,1) 66.0267 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) -99.6745 -DE/DX = 0.0 ! ! D36 D(10,3,4,1) 68.9912 -DE/DX = 0.0 ! ! D37 D(10,3,4,6) -96.71 -DE/DX = 0.0 ! ! D38 D(11,3,4,1) 171.1578 -DE/DX = 0.0 ! ! D39 D(11,3,4,6) 5.4565 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -33.2891 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) 161.0096 -DE/DX = 0.0 ! ! D42 D(4,3,9,7) -57.0928 -DE/DX = 0.0 ! ! D43 D(4,3,9,20) 57.3816 -DE/DX = 0.0 ! ! D44 D(11,3,9,7) -178.2242 -DE/DX = 0.0 ! ! D45 D(11,3,9,20) -63.7498 -DE/DX = 0.0 ! ! D46 D(13,3,9,7) 64.5783 -DE/DX = 0.0 ! ! D47 D(13,3,9,20) 179.0527 -DE/DX = 0.0 ! ! D48 D(4,3,13,14) 156.1649 -DE/DX = 0.0 ! ! D49 D(4,3,13,15) -89.2619 -DE/DX = 0.0 ! ! D50 D(4,3,13,16) 31.5495 -DE/DX = 0.0 ! ! D51 D(9,3,13,14) 55.0972 -DE/DX = 0.0 ! ! D52 D(9,3,13,15) 169.6703 -DE/DX = 0.0 ! ! D53 D(9,3,13,16) -69.5183 -DE/DX = 0.0 ! ! D54 D(10,3,13,14) 32.1916 -DE/DX = 0.0 ! ! D55 D(10,3,13,15) 146.7647 -DE/DX = 0.0 ! ! D56 D(10,3,13,16) -92.4239 -DE/DX = 0.0 ! ! D57 D(11,3,13,14) -47.5723 -DE/DX = 0.0 ! ! D58 D(11,3,13,15) 67.0009 -DE/DX = 0.0 ! ! D59 D(11,3,13,16) -172.1877 -DE/DX = 0.0 ! ! D60 D(9,7,8,17) 73.354 -DE/DX = 0.0 ! ! D61 D(19,7,8,17) -140.1116 -DE/DX = 0.0 ! ! D62 D(2,7,9,3) -0.004 -DE/DX = 0.0 ! ! D63 D(2,7,9,10) 101.5779 -DE/DX = 0.0 ! ! D64 D(2,7,9,20) -109.8917 -DE/DX = 0.0 ! ! D65 D(8,7,9,3) -101.5773 -DE/DX = 0.0 ! ! D66 D(8,7,9,10) 0.0047 -DE/DX = 0.0 ! ! D67 D(8,7,9,20) 148.535 -DE/DX = 0.0 ! ! D68 D(19,7,9,3) 109.8861 -DE/DX = 0.0 ! ! D69 D(19,7,9,10) -148.5319 -DE/DX = 0.0 ! ! D70 D(19,7,9,20) -0.0016 -DE/DX = 0.0 ! ! D71 D(2,7,19,21) 123.7956 -DE/DX = 0.0 ! ! D72 D(8,7,19,21) -141.6227 -DE/DX = 0.0 ! ! D73 D(9,7,19,21) 10.725 -DE/DX = 0.0 ! ! D74 D(2,8,17,16) -24.4049 -DE/DX = 0.0 ! ! D75 D(7,8,17,16) 19.5757 -DE/DX = 0.0 ! ! D76 D(3,9,20,21) -123.7956 -DE/DX = 0.0 ! ! D77 D(7,9,20,21) -10.7222 -DE/DX = 0.0 ! ! D78 D(10,9,20,21) 141.6187 -DE/DX = 0.0 ! ! D79 D(3,13,16,2) -0.0121 -DE/DX = 0.0 ! ! D80 D(3,13,16,17) 124.1653 -DE/DX = 0.0 ! ! D81 D(3,13,16,18) -120.1806 -DE/DX = 0.0 ! ! D82 D(14,13,16,2) -124.1906 -DE/DX = 0.0 ! ! D83 D(14,13,16,17) -0.0132 -DE/DX = 0.0 ! ! D84 D(14,13,16,18) 115.6409 -DE/DX = 0.0 ! ! D85 D(15,13,16,2) 120.1546 -DE/DX = 0.0 ! ! D86 D(15,13,16,17) -115.668 -DE/DX = 0.0 ! ! D87 D(15,13,16,18) -0.0139 -DE/DX = 0.0 ! ! D88 D(2,16,17,8) 35.5075 -DE/DX = 0.0 ! ! D89 D(13,16,17,8) -90.1707 -DE/DX = 0.0 ! ! D90 D(18,16,17,8) 151.8049 -DE/DX = 0.0 ! ! D91 D(7,19,21,20) -17.2713 -DE/DX = 0.0 ! ! D92 D(7,19,21,22) 102.1729 -DE/DX = 0.0 ! ! D93 D(7,19,21,23) -136.1364 -DE/DX = 0.0 ! ! D94 D(9,20,21,19) 17.2702 -DE/DX = 0.0 ! ! D95 D(9,20,21,22) -102.1733 -DE/DX = 0.0 ! ! D96 D(9,20,21,23) 136.1363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776887 -0.706490 1.530966 2 6 0 1.104957 -1.366578 0.361049 3 6 0 1.104833 1.366205 0.362391 4 6 0 0.776813 0.704943 1.531666 5 1 0 0.306344 -1.246545 2.348688 6 1 0 0.306190 1.244138 2.349907 7 6 0 -0.713865 -0.691246 -0.876264 8 1 0 -0.382260 -1.345428 -1.670943 9 6 0 -0.713797 0.692156 -0.875590 10 1 0 -0.382175 1.347029 -1.669697 11 1 0 0.967639 2.445172 0.309773 12 1 0 0.967832 -2.445502 0.307363 13 6 0 2.117151 0.779160 -0.599220 14 1 0 1.950719 1.172675 -1.611027 15 1 0 3.113083 1.140011 -0.307498 16 6 0 2.117107 -0.778500 -0.600108 17 1 0 1.950420 -1.170856 -1.612325 18 1 0 3.113088 -1.139741 -0.309039 19 8 0 -1.781320 -1.143910 -0.104460 20 8 0 -1.781229 1.144187 -0.103374 21 6 0 -2.580736 0.000032 0.160461 22 1 0 -3.466608 0.000366 -0.499245 23 1 0 -2.883841 -0.000440 1.211186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401912 2.732784 0.000000 4 C 1.411433 2.401921 1.382775 0.000000 5 H 1.087078 2.145437 3.377783 2.167296 0.000000 6 H 2.167296 3.377784 2.145448 1.087077 2.490684 7 C 2.831490 2.301115 3.012479 3.157466 3.427755 8 H 3.464691 2.518184 3.701195 3.975446 4.079386 9 C 3.157509 3.012561 2.300946 2.831424 3.898104 10 H 3.975501 3.701237 2.518123 3.464715 4.831987 11 H 3.385362 3.814568 1.088927 2.134909 4.268872 12 H 2.134907 1.088927 3.814565 3.385367 2.458062 13 C 2.922526 2.559463 1.514631 2.518469 4.009073 14 H 3.844641 3.324485 2.155773 3.387233 4.923001 15 H 3.499619 3.280627 2.129081 3.004990 4.541889 16 C 2.518502 1.514631 2.559465 2.922575 3.491894 17 H 3.387196 2.155764 3.324334 3.844561 4.289328 18 H 3.005189 2.129099 3.280804 3.499890 3.866876 19 O 3.067634 2.932042 3.853375 3.555166 3.222857 20 O 3.555283 3.853531 2.931822 3.067551 4.010757 21 C 3.694739 3.936012 3.935813 3.694623 3.831126 22 H 4.756959 4.848489 4.848299 4.756853 4.888832 23 H 3.741884 4.301113 4.300894 3.741746 3.608874 6 7 8 9 10 6 H 0.000000 7 C 3.898000 0.000000 8 H 4.831879 1.081402 0.000000 9 C 3.427665 1.383402 2.212295 0.000000 10 H 4.079417 2.212265 2.692457 1.081405 0.000000 11 H 2.458077 3.751167 4.484876 2.702846 2.635567 12 H 4.268864 2.703053 2.635642 3.751287 4.484928 13 C 3.491867 3.202109 3.451017 2.845737 2.777594 14 H 4.289357 3.333780 3.433252 2.805604 2.340136 15 H 3.866690 4.280482 4.500423 3.894651 3.757029 16 C 4.009123 2.845748 2.777576 3.201989 3.450841 17 H 4.922902 2.805392 2.339937 3.333412 3.432788 18 H 4.542197 3.894671 3.756933 4.280406 4.500253 19 O 4.010534 1.392855 2.109941 2.259510 3.257660 20 O 3.222716 2.259522 3.257695 1.392861 2.109945 21 C 3.830903 2.244520 3.161899 2.244526 3.161890 22 H 4.888624 2.863226 3.563319 2.863246 3.563311 23 H 3.608596 3.089248 4.046427 3.089242 4.046417 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.218838 3.541367 0.000000 14 H 2.505029 4.211590 1.098320 0.000000 15 H 2.586001 4.223276 1.098724 1.746809 0.000000 16 C 3.541359 2.218836 1.557660 2.203798 2.181346 17 H 4.211410 2.505076 2.203802 2.343531 2.897320 18 H 4.223445 2.585940 2.181348 2.897161 2.279753 19 O 4.539810 3.069459 4.375050 4.643751 5.404877 20 O 3.069125 4.540035 3.946705 4.025080 4.898569 21 C 4.311840 4.312141 4.822272 5.004733 5.825643 22 H 5.127781 5.128074 5.638695 5.653123 6.680411 23 H 4.650534 4.650872 5.375432 5.719620 6.290479 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098724 1.746803 0.000000 19 O 3.946761 4.024955 4.898683 0.000000 20 O 4.374985 4.643443 5.404902 2.288097 0.000000 21 C 4.822272 5.004510 5.825731 1.420512 1.420532 22 H 5.638677 5.652866 6.680451 2.074950 2.074980 23 H 5.375467 5.719455 6.290648 2.062522 2.062521 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093570 1.806984 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.813651 0.705787 1.466725 2 6 0 -1.102935 1.366405 0.286915 3 6 0 -1.102717 -1.366379 0.287000 4 6 0 -0.813529 -0.705646 1.466775 5 1 0 -0.370400 1.245480 2.299791 6 1 0 -0.370160 -1.245204 2.299865 7 6 0 0.755795 0.691709 -0.889962 8 1 0 0.450584 1.346247 -1.694858 9 6 0 0.755774 -0.691692 -0.889929 10 1 0 0.450594 -1.346210 -1.694857 11 1 0 -0.963806 -2.445317 0.238444 12 1 0 -0.964166 2.445358 0.238285 13 6 0 -2.082753 -0.778925 -0.707250 14 1 0 -1.882974 -1.171965 -1.713190 15 1 0 -3.087758 -1.139946 -0.448748 16 6 0 -2.082758 0.778735 -0.707418 17 1 0 -1.882750 1.171566 -1.713396 18 1 0 -3.087827 1.139807 -0.449236 19 8 0 1.797153 1.144054 -0.083114 20 8 0 1.797142 -1.144044 -0.083087 21 6 0 2.587441 0.000017 0.207537 22 1 0 3.494619 0.000020 -0.422550 23 1 0 2.855678 0.000014 1.267700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534256 0.9990781 0.9274507 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18123 2.18373 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863716 0.567570 -0.040453 0.513841 0.366953 -0.050070 2 C 0.567570 4.996728 -0.023076 -0.040452 -0.049076 0.005863 3 C -0.040453 -0.023076 4.996763 0.567548 0.005863 -0.049076 4 C 0.513841 -0.040452 0.567548 4.863767 -0.050071 0.366955 5 H 0.366953 -0.049076 0.005863 -0.050071 0.612036 -0.007056 6 H -0.050070 0.005863 -0.049076 0.366955 -0.007056 0.612033 7 C -0.014272 0.108676 -0.005100 -0.027143 0.000047 0.000247 8 H -0.000242 -0.025382 0.001566 0.001156 -0.000105 0.000012 9 C -0.027135 -0.005098 0.108690 -0.014284 0.000247 0.000046 10 H 0.001155 0.001566 -0.025388 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038391 -0.000146 -0.007911 12 H -0.038390 0.361728 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030115 -0.035093 0.371233 -0.024795 -0.000116 0.005622 14 H 0.000899 0.001630 -0.037706 0.003490 0.000016 -0.000185 15 H 0.001828 0.002204 -0.034290 -0.005808 -0.000002 -0.000064 16 C -0.024796 0.371245 -0.035089 -0.030119 0.005622 -0.000116 17 H 0.003489 -0.037711 0.001628 0.000899 -0.000185 0.000016 18 H -0.005804 -0.034289 0.002206 0.001826 -0.000064 -0.000002 19 O 0.001624 -0.020442 -0.000063 0.002496 0.000455 -0.000013 20 O 0.002494 -0.000063 -0.020452 0.001624 -0.000013 0.000455 21 C 0.002093 0.001062 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014272 -0.000242 -0.027135 0.001155 0.007059 -0.038390 2 C 0.108676 -0.025382 -0.005098 0.001566 0.000197 0.361728 3 C -0.005100 0.001566 0.108690 -0.025388 0.361728 0.000197 4 C -0.027143 0.001156 -0.014284 -0.000241 -0.038391 0.007059 5 H 0.000047 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925817 0.363412 0.511382 -0.045551 0.000945 -0.008923 8 H 0.363412 0.566944 -0.045551 -0.000242 -0.000045 0.000007 9 C 0.511382 -0.045551 4.925840 0.363412 -0.008927 0.000944 10 H -0.045551 -0.000242 0.363412 0.566956 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008927 0.000006 0.610155 -0.000003 12 H -0.008923 0.000007 0.000944 -0.000045 -0.000003 0.610158 13 C -0.008677 0.000178 -0.016337 -0.002064 -0.053190 0.005215 14 H 0.000464 -0.000510 -0.005286 0.007910 -0.001212 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000542 -0.000109 16 C -0.016325 -0.002067 -0.008676 0.000177 0.005215 -0.053192 17 H -0.005290 0.007913 0.000464 -0.000511 -0.000165 -0.001210 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000543 19 O 0.232653 -0.034865 -0.040898 0.002095 -0.000014 0.000694 20 O -0.040897 0.002095 0.232646 -0.034866 0.000695 -0.000014 21 C -0.062515 0.005511 -0.062514 0.005511 -0.000074 -0.000074 22 H 0.005053 0.000721 0.005053 0.000721 0.000000 0.000000 23 H 0.005086 -0.000316 0.005086 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030115 0.000899 0.001828 -0.024796 0.003489 -0.005804 2 C -0.035093 0.001630 0.002204 0.371245 -0.037711 -0.034289 3 C 0.371233 -0.037706 -0.034290 -0.035089 0.001628 0.002206 4 C -0.024795 0.003490 -0.005808 -0.030119 0.000899 0.001826 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000464 0.000388 -0.016325 -0.005290 0.002106 8 H 0.000178 -0.000510 0.000014 -0.002067 0.007913 -0.000275 9 C -0.016337 -0.005286 0.002107 -0.008676 0.000464 0.000388 10 H -0.002064 0.007910 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053190 -0.001212 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001210 -0.000543 13 C 5.075083 0.356913 0.368641 0.329149 -0.028744 -0.035154 14 H 0.356913 0.625240 -0.043448 -0.028745 -0.011487 0.004710 15 H 0.368641 -0.043448 0.601473 -0.035154 0.004712 -0.010679 16 C 0.329149 -0.028745 -0.035154 5.075076 0.356909 0.368641 17 H -0.028744 -0.011487 0.004712 0.356909 0.625254 -0.043451 18 H -0.035154 0.004710 -0.010679 0.368641 -0.043451 0.601476 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001624 0.002494 0.002093 0.000173 -0.000027 2 C -0.020442 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020452 0.001062 -0.000104 0.000223 4 C 0.002496 0.001624 0.002094 0.000173 -0.000027 5 H 0.000455 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000455 0.000109 0.000002 0.000088 7 C 0.232653 -0.040897 -0.062515 0.005053 0.005086 8 H -0.034865 0.002095 0.005511 0.000721 -0.000316 9 C -0.040898 0.232646 -0.062514 0.005053 0.005086 10 H 0.002095 -0.034866 0.005511 0.000721 -0.000316 11 H -0.000014 0.000695 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198854 -0.046015 0.265672 -0.050473 -0.034081 20 O -0.046015 8.198886 0.265666 -0.050469 -0.034082 21 C 0.265672 0.265666 4.653402 0.344924 0.370048 22 H -0.050473 -0.050469 0.344924 0.685953 -0.067646 23 H -0.034081 -0.034082 0.370048 -0.067646 0.603075 Mulliken charges: 1 1 C -0.101590 2 C -0.147905 3 C -0.147911 4 C -0.101596 5 H 0.123298 6 H 0.123298 7 C 0.078417 8 H 0.160071 9 C 0.078402 10 H 0.160067 11 H 0.124726 12 H 0.124721 13 C -0.278290 14 H 0.127346 15 H 0.149028 16 C -0.278296 17 H 0.127344 18 H 0.149024 19 O -0.478330 20 O -0.478342 21 C 0.207925 22 H 0.126015 23 H 0.152578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021708 2 C -0.023184 3 C -0.023184 4 C 0.021702 7 C 0.238488 9 C 0.238469 13 C -0.001917 16 C -0.001928 19 O -0.478330 20 O -0.478342 21 C 0.486518 Electronic spatial extent (au): = 1485.1428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8243 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0000 XZ= 2.8243 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7686 YYY= 0.0006 ZZZ= -0.9044 XYY= -4.0791 XXY= 0.0005 XXZ= 0.4502 XZZ= 11.0207 YZZ= 0.0005 YYZ= -2.8064 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8734 YYYY= -453.5190 ZZZZ= -374.8194 XXXY= 0.0015 XXXZ= 18.8561 YYYX= -0.0015 YYYZ= 0.0003 ZZZX= 10.3965 ZZZY= 0.0015 XXYY= -281.2165 XXZZ= -255.2223 YYZZ= -134.5002 XXYZ= -0.0010 YYXZ= 1.1865 ZZXY= -0.0001 N-N= 6.491486810917D+02 E-N=-2.463405134150D+03 KE= 4.958692902435D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RB3LYP|6-31G(d)|C9H12O2|WL5015|09-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,0.776887151,- 0.7064904294,1.5309663678|C,1.1049567912,-1.3665784242,0.361048677|C,1 .1048326892,1.3662048798,0.3623914721|C,0.7768133791,0.7049428243,1.53 16656147|H,0.3063444152,-1.2465452952,2.3486879503|H,0.3061901199,1.24 41384496,2.3499067904|C,-0.7138651015,-0.69124571,-0.8762642838|H,-0.3 8225959,-1.3454279455,-1.6709430431|C,-0.7137967295,0.692155668,-0.875 589926|H,-0.3821748225,1.3470289414,-1.6696967375|H,0.9676387234,2.445 1723966,0.3097727457|H,0.9678322218,-2.4455023379,0.3073631735|C,2.117 1514313,0.7791603539,-0.5992199041|H,1.9507193763,1.1726748049,-1.6110 269593|H,3.1130827715,1.140011234,-0.3074982706|C,2.1171070526,-0.7784 995824,-0.6001076301|H,1.9504195074,-1.1708558443,-1.6123249983|H,3.11 30879367,-1.1397412545,-0.3090389225|O,-1.781319595,-1.1439098385,-0.1 044595607|O,-1.781229323,1.1441872518,-0.1033737291|C,-2.5807362168,0. 000032463,0.1604605604|H,-3.4666080515,0.0003656044,-0.4992449335|H,-2 .8838411366,-0.0004402099,1.2111855467||Version=EM64W-G09RevD.01|State =1-A|HF=-500.4905865|RMSD=4.075e-009|RMSF=1.931e-006|Dipole=0.0642933, 0.0001662,-0.4245882|Quadrupole=0.4698209,-1.7111817,1.2413607,0.00092 91,-2.1298934,-0.0013462|PG=C01 [X(C9H12O2)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 31 minutes 5.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 14:21:05 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.776887151,-0.7064904294,1.5309663678 C,0,1.1049567912,-1.3665784242,0.361048677 C,0,1.1048326892,1.3662048798,0.3623914721 C,0,0.7768133791,0.7049428243,1.5316656147 H,0,0.3063444152,-1.2465452952,2.3486879503 H,0,0.3061901199,1.2441384496,2.3499067904 C,0,-0.7138651015,-0.69124571,-0.8762642838 H,0,-0.38225959,-1.3454279455,-1.6709430431 C,0,-0.7137967295,0.692155668,-0.875589926 H,0,-0.3821748225,1.3470289414,-1.6696967375 H,0,0.9676387234,2.4451723966,0.3097727457 H,0,0.9678322218,-2.4455023379,0.3073631735 C,0,2.1171514313,0.7791603539,-0.5992199041 H,0,1.9507193763,1.1726748049,-1.6110269593 H,0,3.1130827715,1.140011234,-0.3074982706 C,0,2.1171070526,-0.7784995824,-0.6001076301 H,0,1.9504195074,-1.1708558443,-1.6123249983 H,0,3.1130879367,-1.1397412545,-0.3090389225 O,0,-1.781319595,-1.1439098385,-0.1044595607 O,0,-1.781229323,1.1441872518,-0.1033737291 C,0,-2.5807362168,0.000032463,0.1604605604 H,0,-3.4666080515,0.0003656044,-0.4992449335 H,0,-2.8838411366,-0.0004402099,1.2111855467 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3011 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.5182 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.3009 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.5181 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R16 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(8,17) 2.3399 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5417 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1306 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7621 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3139 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.5874 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 119.0005 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 120.6705 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 99.4822 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 94.1878 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 83.9249 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 83.0698 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.9485 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 97.318 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 122.5926 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 119.0003 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 120.6675 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 99.479 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 94.194 calculate D2E/DX2 analytically ! ! A19 A(10,3,11) 83.9239 calculate D2E/DX2 analytically ! ! A20 A(10,3,13) 83.0727 calculate D2E/DX2 analytically ! ! A21 A(11,3,13) 115.9487 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.5407 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 119.7621 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 120.1313 calculate D2E/DX2 analytically ! ! A25 A(2,7,9) 107.0484 calculate D2E/DX2 analytically ! ! A26 A(2,7,19) 102.2645 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 127.2491 calculate D2E/DX2 analytically ! ! A28 A(8,7,19) 116.462 calculate D2E/DX2 analytically ! ! A29 A(9,7,19) 108.9509 calculate D2E/DX2 analytically ! ! A30 A(2,8,17) 52.5299 calculate D2E/DX2 analytically ! ! A31 A(7,8,17) 104.0136 calculate D2E/DX2 analytically ! ! A32 A(3,9,7) 107.0524 calculate D2E/DX2 analytically ! ! A33 A(3,9,20) 102.2605 calculate D2E/DX2 analytically ! ! A34 A(7,9,10) 127.2456 calculate D2E/DX2 analytically ! ! A35 A(7,9,20) 108.9515 calculate D2E/DX2 analytically ! ! A36 A(10,9,20) 116.4617 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 110.1652 calculate D2E/DX2 analytically ! ! A38 A(3,13,15) 108.0575 calculate D2E/DX2 analytically ! ! A39 A(3,13,16) 112.8255 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 105.3242 calculate D2E/DX2 analytically ! ! A41 A(14,13,16) 110.9626 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 109.1841 calculate D2E/DX2 analytically ! ! A43 A(2,16,13) 112.8253 calculate D2E/DX2 analytically ! ! A44 A(2,16,17) 110.1643 calculate D2E/DX2 analytically ! ! A45 A(2,16,18) 108.0589 calculate D2E/DX2 analytically ! ! A46 A(13,16,17) 110.9628 calculate D2E/DX2 analytically ! ! A47 A(13,16,18) 109.1842 calculate D2E/DX2 analytically ! ! A48 A(17,16,18) 105.3235 calculate D2E/DX2 analytically ! ! A49 A(8,17,16) 101.5974 calculate D2E/DX2 analytically ! ! A50 A(7,19,21) 105.838 calculate D2E/DX2 analytically ! ! A51 A(9,20,21) 105.837 calculate D2E/DX2 analytically ! ! A52 A(19,21,20) 107.2924 calculate D2E/DX2 analytically ! ! A53 A(19,21,22) 109.8899 calculate D2E/DX2 analytically ! ! A54 A(19,21,23) 109.5618 calculate D2E/DX2 analytically ! ! A55 A(20,21,22) 109.8909 calculate D2E/DX2 analytically ! ! A56 A(20,21,23) 109.5603 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 110.5835 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0228 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -68.9908 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -171.1553 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 33.2838 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 99.6796 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 96.7115 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) -5.4529 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -161.0138 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0007 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 165.7546 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -165.7571 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0017 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 57.0993 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,19) -57.3747 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2307 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7567 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -64.5729 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,19) -179.0469 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,17) 139.3492 calculate D2E/DX2 analytically ! ! D20 D(12,2,8,17) -99.9457 calculate D2E/DX2 analytically ! ! D21 D(16,2,8,17) 17.1971 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,13) -31.5303 calculate D2E/DX2 analytically ! ! D23 D(1,2,16,17) -156.1453 calculate D2E/DX2 analytically ! ! D24 D(1,2,16,18) 89.2821 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,13) 69.5294 calculate D2E/DX2 analytically ! ! D26 D(7,2,16,17) -55.0856 calculate D2E/DX2 analytically ! ! D27 D(7,2,16,18) -169.6582 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,13) 92.4357 calculate D2E/DX2 analytically ! ! D29 D(8,2,16,17) -32.1792 calculate D2E/DX2 analytically ! ! D30 D(8,2,16,18) -146.7518 calculate D2E/DX2 analytically ! ! D31 D(12,2,16,13) 172.1993 calculate D2E/DX2 analytically ! ! D32 D(12,2,16,17) 47.5843 calculate D2E/DX2 analytically ! ! D33 D(12,2,16,18) -66.9883 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,1) 66.0267 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,6) -99.6745 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,1) 68.9912 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,6) -96.71 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,1) 171.1578 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,6) 5.4565 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -33.2891 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) 161.0096 calculate D2E/DX2 analytically ! ! D42 D(4,3,9,7) -57.0928 calculate D2E/DX2 analytically ! ! D43 D(4,3,9,20) 57.3816 calculate D2E/DX2 analytically ! ! D44 D(11,3,9,7) -178.2242 calculate D2E/DX2 analytically ! ! D45 D(11,3,9,20) -63.7498 calculate D2E/DX2 analytically ! ! D46 D(13,3,9,7) 64.5783 calculate D2E/DX2 analytically ! ! D47 D(13,3,9,20) 179.0527 calculate D2E/DX2 analytically ! ! D48 D(4,3,13,14) 156.1649 calculate D2E/DX2 analytically ! ! D49 D(4,3,13,15) -89.2619 calculate D2E/DX2 analytically ! ! D50 D(4,3,13,16) 31.5495 calculate D2E/DX2 analytically ! ! D51 D(9,3,13,14) 55.0972 calculate D2E/DX2 analytically ! ! D52 D(9,3,13,15) 169.6703 calculate D2E/DX2 analytically ! ! D53 D(9,3,13,16) -69.5183 calculate D2E/DX2 analytically ! ! D54 D(10,3,13,14) 32.1916 calculate D2E/DX2 analytically ! ! D55 D(10,3,13,15) 146.7647 calculate D2E/DX2 analytically ! ! D56 D(10,3,13,16) -92.4239 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,14) -47.5723 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,15) 67.0009 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,16) -172.1877 calculate D2E/DX2 analytically ! ! D60 D(9,7,8,17) 73.354 calculate D2E/DX2 analytically ! ! D61 D(19,7,8,17) -140.1116 calculate D2E/DX2 analytically ! ! D62 D(2,7,9,3) -0.004 calculate D2E/DX2 analytically ! ! D63 D(2,7,9,10) 101.5779 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,20) -109.8917 calculate D2E/DX2 analytically ! ! D65 D(8,7,9,3) -101.5773 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,10) 0.0047 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,20) 148.535 calculate D2E/DX2 analytically ! ! D68 D(19,7,9,3) 109.8861 calculate D2E/DX2 analytically ! ! D69 D(19,7,9,10) -148.5319 calculate D2E/DX2 analytically ! ! D70 D(19,7,9,20) -0.0016 calculate D2E/DX2 analytically ! ! D71 D(2,7,19,21) 123.7956 calculate D2E/DX2 analytically ! ! D72 D(8,7,19,21) -141.6227 calculate D2E/DX2 analytically ! ! D73 D(9,7,19,21) 10.725 calculate D2E/DX2 analytically ! ! D74 D(2,8,17,16) -24.4049 calculate D2E/DX2 analytically ! ! D75 D(7,8,17,16) 19.5757 calculate D2E/DX2 analytically ! ! D76 D(3,9,20,21) -123.7956 calculate D2E/DX2 analytically ! ! D77 D(7,9,20,21) -10.7222 calculate D2E/DX2 analytically ! ! D78 D(10,9,20,21) 141.6187 calculate D2E/DX2 analytically ! ! D79 D(3,13,16,2) -0.0121 calculate D2E/DX2 analytically ! ! D80 D(3,13,16,17) 124.1653 calculate D2E/DX2 analytically ! ! D81 D(3,13,16,18) -120.1806 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,2) -124.1906 calculate D2E/DX2 analytically ! ! D83 D(14,13,16,17) -0.0132 calculate D2E/DX2 analytically ! ! D84 D(14,13,16,18) 115.6409 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,2) 120.1546 calculate D2E/DX2 analytically ! ! D86 D(15,13,16,17) -115.668 calculate D2E/DX2 analytically ! ! D87 D(15,13,16,18) -0.0139 calculate D2E/DX2 analytically ! ! D88 D(2,16,17,8) 35.5075 calculate D2E/DX2 analytically ! ! D89 D(13,16,17,8) -90.1707 calculate D2E/DX2 analytically ! ! D90 D(18,16,17,8) 151.8049 calculate D2E/DX2 analytically ! ! D91 D(7,19,21,20) -17.2713 calculate D2E/DX2 analytically ! ! D92 D(7,19,21,22) 102.1729 calculate D2E/DX2 analytically ! ! D93 D(7,19,21,23) -136.1364 calculate D2E/DX2 analytically ! ! D94 D(9,20,21,19) 17.2702 calculate D2E/DX2 analytically ! ! D95 D(9,20,21,22) -102.1733 calculate D2E/DX2 analytically ! ! D96 D(9,20,21,23) 136.1363 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776887 -0.706490 1.530966 2 6 0 1.104957 -1.366578 0.361049 3 6 0 1.104833 1.366205 0.362391 4 6 0 0.776813 0.704943 1.531666 5 1 0 0.306344 -1.246545 2.348688 6 1 0 0.306190 1.244138 2.349907 7 6 0 -0.713865 -0.691246 -0.876264 8 1 0 -0.382260 -1.345428 -1.670943 9 6 0 -0.713797 0.692156 -0.875590 10 1 0 -0.382175 1.347029 -1.669697 11 1 0 0.967639 2.445172 0.309773 12 1 0 0.967832 -2.445502 0.307363 13 6 0 2.117151 0.779160 -0.599220 14 1 0 1.950719 1.172675 -1.611027 15 1 0 3.113083 1.140011 -0.307498 16 6 0 2.117107 -0.778500 -0.600108 17 1 0 1.950420 -1.170856 -1.612325 18 1 0 3.113088 -1.139741 -0.309039 19 8 0 -1.781320 -1.143910 -0.104460 20 8 0 -1.781229 1.144187 -0.103374 21 6 0 -2.580736 0.000032 0.160461 22 1 0 -3.466608 0.000366 -0.499245 23 1 0 -2.883841 -0.000440 1.211186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401912 2.732784 0.000000 4 C 1.411433 2.401921 1.382775 0.000000 5 H 1.087078 2.145437 3.377783 2.167296 0.000000 6 H 2.167296 3.377784 2.145448 1.087077 2.490684 7 C 2.831490 2.301115 3.012479 3.157466 3.427755 8 H 3.464691 2.518184 3.701195 3.975446 4.079386 9 C 3.157509 3.012561 2.300946 2.831424 3.898104 10 H 3.975501 3.701237 2.518123 3.464715 4.831987 11 H 3.385362 3.814568 1.088927 2.134909 4.268872 12 H 2.134907 1.088927 3.814565 3.385367 2.458062 13 C 2.922526 2.559463 1.514631 2.518469 4.009073 14 H 3.844641 3.324485 2.155773 3.387233 4.923001 15 H 3.499619 3.280627 2.129081 3.004990 4.541889 16 C 2.518502 1.514631 2.559465 2.922575 3.491894 17 H 3.387196 2.155764 3.324334 3.844561 4.289328 18 H 3.005189 2.129099 3.280804 3.499890 3.866876 19 O 3.067634 2.932042 3.853375 3.555166 3.222857 20 O 3.555283 3.853531 2.931822 3.067551 4.010757 21 C 3.694739 3.936012 3.935813 3.694623 3.831126 22 H 4.756959 4.848489 4.848299 4.756853 4.888832 23 H 3.741884 4.301113 4.300894 3.741746 3.608874 6 7 8 9 10 6 H 0.000000 7 C 3.898000 0.000000 8 H 4.831879 1.081402 0.000000 9 C 3.427665 1.383402 2.212295 0.000000 10 H 4.079417 2.212265 2.692457 1.081405 0.000000 11 H 2.458077 3.751167 4.484876 2.702846 2.635567 12 H 4.268864 2.703053 2.635642 3.751287 4.484928 13 C 3.491867 3.202109 3.451017 2.845737 2.777594 14 H 4.289357 3.333780 3.433252 2.805604 2.340136 15 H 3.866690 4.280482 4.500423 3.894651 3.757029 16 C 4.009123 2.845748 2.777576 3.201989 3.450841 17 H 4.922902 2.805392 2.339937 3.333412 3.432788 18 H 4.542197 3.894671 3.756933 4.280406 4.500253 19 O 4.010534 1.392855 2.109941 2.259510 3.257660 20 O 3.222716 2.259522 3.257695 1.392861 2.109945 21 C 3.830903 2.244520 3.161899 2.244526 3.161890 22 H 4.888624 2.863226 3.563319 2.863246 3.563311 23 H 3.608596 3.089248 4.046427 3.089242 4.046417 11 12 13 14 15 11 H 0.000000 12 H 4.890675 0.000000 13 C 2.218838 3.541367 0.000000 14 H 2.505029 4.211590 1.098320 0.000000 15 H 2.586001 4.223276 1.098724 1.746809 0.000000 16 C 3.541359 2.218836 1.557660 2.203798 2.181346 17 H 4.211410 2.505076 2.203802 2.343531 2.897320 18 H 4.223445 2.585940 2.181348 2.897161 2.279753 19 O 4.539810 3.069459 4.375050 4.643751 5.404877 20 O 3.069125 4.540035 3.946705 4.025080 4.898569 21 C 4.311840 4.312141 4.822272 5.004733 5.825643 22 H 5.127781 5.128074 5.638695 5.653123 6.680411 23 H 4.650534 4.650872 5.375432 5.719620 6.290479 16 17 18 19 20 16 C 0.000000 17 H 1.098322 0.000000 18 H 1.098724 1.746803 0.000000 19 O 3.946761 4.024955 4.898683 0.000000 20 O 4.374985 4.643443 5.404902 2.288097 0.000000 21 C 4.822272 5.004510 5.825731 1.420512 1.420532 22 H 5.638677 5.652866 6.680451 2.074950 2.074980 23 H 5.375467 5.719455 6.290648 2.062522 2.062521 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093570 1.806984 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.813651 0.705787 1.466725 2 6 0 -1.102935 1.366405 0.286915 3 6 0 -1.102717 -1.366379 0.287000 4 6 0 -0.813529 -0.705646 1.466775 5 1 0 -0.370400 1.245480 2.299791 6 1 0 -0.370160 -1.245204 2.299865 7 6 0 0.755795 0.691709 -0.889962 8 1 0 0.450584 1.346247 -1.694858 9 6 0 0.755774 -0.691692 -0.889929 10 1 0 0.450594 -1.346210 -1.694857 11 1 0 -0.963806 -2.445317 0.238444 12 1 0 -0.964166 2.445358 0.238285 13 6 0 -2.082753 -0.778925 -0.707250 14 1 0 -1.882974 -1.171965 -1.713190 15 1 0 -3.087758 -1.139946 -0.448748 16 6 0 -2.082758 0.778735 -0.707418 17 1 0 -1.882750 1.171566 -1.713396 18 1 0 -3.087827 1.139807 -0.449236 19 8 0 1.797153 1.144054 -0.083114 20 8 0 1.797142 -1.144044 -0.083087 21 6 0 2.587441 0.000017 0.207537 22 1 0 3.494619 0.000020 -0.422550 23 1 0 2.855678 0.000014 1.267700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534256 0.9990781 0.9274507 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1486810917 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\new endo\endo-new-ts2.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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586538 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18123 2.18373 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863716 0.567570 -0.040453 0.513841 0.366953 -0.050070 2 C 0.567570 4.996728 -0.023076 -0.040452 -0.049076 0.005863 3 C -0.040453 -0.023076 4.996763 0.567548 0.005863 -0.049076 4 C 0.513841 -0.040452 0.567548 4.863766 -0.050071 0.366955 5 H 0.366953 -0.049076 0.005863 -0.050071 0.612036 -0.007056 6 H -0.050070 0.005863 -0.049076 0.366955 -0.007056 0.612033 7 C -0.014272 0.108676 -0.005100 -0.027143 0.000047 0.000247 8 H -0.000242 -0.025382 0.001566 0.001156 -0.000105 0.000012 9 C -0.027135 -0.005098 0.108690 -0.014284 0.000247 0.000046 10 H 0.001155 0.001566 -0.025388 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361728 -0.038391 -0.000146 -0.007911 12 H -0.038390 0.361728 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030115 -0.035093 0.371233 -0.024795 -0.000116 0.005622 14 H 0.000899 0.001630 -0.037706 0.003490 0.000016 -0.000185 15 H 0.001828 0.002204 -0.034290 -0.005808 -0.000002 -0.000064 16 C -0.024796 0.371245 -0.035089 -0.030119 0.005622 -0.000116 17 H 0.003489 -0.037711 0.001628 0.000899 -0.000185 0.000016 18 H -0.005804 -0.034289 0.002206 0.001826 -0.000064 -0.000002 19 O 0.001624 -0.020442 -0.000063 0.002496 0.000455 -0.000013 20 O 0.002494 -0.000063 -0.020452 0.001624 -0.000013 0.000455 21 C 0.002093 0.001062 0.001062 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014272 -0.000242 -0.027135 0.001155 0.007059 -0.038390 2 C 0.108676 -0.025382 -0.005098 0.001566 0.000197 0.361728 3 C -0.005100 0.001566 0.108690 -0.025388 0.361728 0.000197 4 C -0.027143 0.001156 -0.014284 -0.000241 -0.038391 0.007059 5 H 0.000047 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000046 -0.000105 -0.007911 -0.000146 7 C 4.925818 0.363412 0.511382 -0.045551 0.000945 -0.008923 8 H 0.363412 0.566944 -0.045551 -0.000242 -0.000045 0.000007 9 C 0.511382 -0.045551 4.925839 0.363412 -0.008927 0.000944 10 H -0.045551 -0.000242 0.363412 0.566956 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008927 0.000006 0.610155 -0.000003 12 H -0.008923 0.000007 0.000944 -0.000045 -0.000003 0.610158 13 C -0.008677 0.000178 -0.016337 -0.002064 -0.053190 0.005215 14 H 0.000464 -0.000510 -0.005286 0.007910 -0.001212 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000542 -0.000109 16 C -0.016325 -0.002067 -0.008676 0.000177 0.005215 -0.053192 17 H -0.005290 0.007913 0.000464 -0.000511 -0.000165 -0.001210 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000543 19 O 0.232653 -0.034865 -0.040898 0.002095 -0.000014 0.000694 20 O -0.040897 0.002095 0.232646 -0.034866 0.000695 -0.000014 21 C -0.062515 0.005511 -0.062514 0.005511 -0.000074 -0.000074 22 H 0.005053 0.000721 0.005053 0.000721 0.000000 0.000000 23 H 0.005086 -0.000316 0.005086 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030115 0.000899 0.001828 -0.024796 0.003489 -0.005804 2 C -0.035093 0.001630 0.002204 0.371245 -0.037711 -0.034289 3 C 0.371233 -0.037706 -0.034290 -0.035089 0.001628 0.002206 4 C -0.024795 0.003490 -0.005808 -0.030119 0.000899 0.001826 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008677 0.000464 0.000388 -0.016325 -0.005290 0.002106 8 H 0.000178 -0.000510 0.000014 -0.002067 0.007913 -0.000275 9 C -0.016337 -0.005286 0.002107 -0.008676 0.000464 0.000388 10 H -0.002064 0.007910 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053190 -0.001212 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001210 -0.000543 13 C 5.075083 0.356913 0.368641 0.329148 -0.028744 -0.035154 14 H 0.356913 0.625240 -0.043448 -0.028745 -0.011487 0.004710 15 H 0.368641 -0.043448 0.601473 -0.035154 0.004712 -0.010679 16 C 0.329148 -0.028745 -0.035154 5.075076 0.356909 0.368641 17 H -0.028744 -0.011487 0.004712 0.356909 0.625254 -0.043451 18 H -0.035154 0.004710 -0.010679 0.368641 -0.043451 0.601476 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001624 0.002494 0.002093 0.000173 -0.000027 2 C -0.020442 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020452 0.001062 -0.000104 0.000223 4 C 0.002496 0.001624 0.002094 0.000173 -0.000027 5 H 0.000455 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000455 0.000109 0.000002 0.000088 7 C 0.232653 -0.040897 -0.062515 0.005053 0.005086 8 H -0.034865 0.002095 0.005511 0.000721 -0.000316 9 C -0.040898 0.232646 -0.062514 0.005053 0.005086 10 H 0.002095 -0.034866 0.005511 0.000721 -0.000316 11 H -0.000014 0.000695 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198854 -0.046015 0.265672 -0.050473 -0.034081 20 O -0.046015 8.198886 0.265666 -0.050469 -0.034082 21 C 0.265672 0.265666 4.653402 0.344924 0.370048 22 H -0.050473 -0.050469 0.344924 0.685953 -0.067646 23 H -0.034081 -0.034082 0.370048 -0.067646 0.603075 Mulliken charges: 1 1 C -0.101590 2 C -0.147905 3 C -0.147911 4 C -0.101596 5 H 0.123298 6 H 0.123298 7 C 0.078417 8 H 0.160071 9 C 0.078403 10 H 0.160067 11 H 0.124726 12 H 0.124721 13 C -0.278290 14 H 0.127346 15 H 0.149028 16 C -0.278296 17 H 0.127343 18 H 0.149025 19 O -0.478330 20 O -0.478342 21 C 0.207925 22 H 0.126015 23 H 0.152578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021708 2 C -0.023184 3 C -0.023185 4 C 0.021702 7 C 0.238487 9 C 0.238470 13 C -0.001917 16 C -0.001928 19 O -0.478330 20 O -0.478342 21 C 0.486518 APT charges: 1 1 C -0.068012 2 C 0.096340 3 C 0.096381 4 C -0.068088 5 H 0.007985 6 H 0.007987 7 C 0.311560 8 H 0.010277 9 C 0.311526 10 H 0.010280 11 H -0.023344 12 H -0.023351 13 C 0.094286 14 H -0.045912 15 H -0.051919 16 C 0.094289 17 H -0.045915 18 H -0.051916 19 O -0.647146 20 O -0.647109 21 C 0.812937 22 H -0.128395 23 H -0.052743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060027 2 C 0.072989 3 C 0.073038 4 C -0.060101 7 C 0.321837 9 C 0.321806 13 C -0.003544 16 C -0.003541 19 O -0.647146 20 O -0.647109 21 C 0.631799 Electronic spatial extent (au): = 1485.1428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8243 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0000 XZ= 2.8243 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7686 YYY= 0.0006 ZZZ= -0.9044 XYY= -4.0791 XXY= 0.0005 XXZ= 0.4503 XZZ= 11.0207 YZZ= 0.0005 YYZ= -2.8064 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8734 YYYY= -453.5190 ZZZZ= -374.8194 XXXY= 0.0015 XXXZ= 18.8561 YYYX= -0.0015 YYYZ= 0.0003 ZZZX= 10.3965 ZZZY= 0.0015 XXYY= -281.2165 XXZZ= -255.2223 YYZZ= -134.5002 XXYZ= -0.0010 YYXZ= 1.1865 ZZXY= -0.0001 N-N= 6.491486810917D+02 E-N=-2.463405135380D+03 KE= 4.958692904568D+02 Exact polarizability: 113.354 -0.001 96.187 -1.769 0.000 95.221 Approx polarizability: 162.473 -0.002 176.000 -16.889 -0.003 166.127 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 --- -520.9371 -6.3915 -4.6910 -4.6014 -0.0012 -0.0009 Low frequencies --- -0.0007 65.8851 111.1186 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1838837 6.7622286 5.4540712 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 -- -520.9371 65.8748 111.1180 Red. masses -- 7.0575 3.4204 2.2872 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 7 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 15 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 16 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 17 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 18 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8462 162.6228 167.6417 Red. masses -- 4.4016 2.6033 4.6582 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0838 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 16 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 17 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 18 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5604 264.5678 391.1472 Red. masses -- 4.1729 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 6 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 7 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 8 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 9 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 10 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 11 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 13 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 16 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 17 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 18 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5282 549.2873 582.5747 Red. masses -- 3.2829 5.4809 3.8356 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0237 0.0082 1.1339 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.03 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 5 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 8 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 10 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 15 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 16 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 17 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 18 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3794 700.9942 744.6208 Red. masses -- 5.4916 1.1696 6.5794 Frc consts -- 1.1546 0.3386 2.1494 IR Inten -- 2.4053 19.8456 1.5315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 8 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 13 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 14 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 17 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 18 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.1988 817.5866 818.3801 Red. masses -- 1.1467 1.6033 1.5532 Frc consts -- 0.4123 0.6315 0.6129 IR Inten -- 15.4359 0.9378 26.6259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 6 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 8 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 -0.40 0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 0.40 0.20 -0.48 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 14 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 15 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 16 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 17 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 18 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.6005 849.3887 866.8335 Red. masses -- 1.9910 1.6200 3.8474 Frc consts -- 0.8230 0.6886 1.7033 IR Inten -- 0.6362 1.7941 11.9649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 6 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 8 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 11 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 16 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 17 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 18 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8610 961.4583 961.7351 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6567 0.1786 0.7976 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.05 0.02 -0.01 -0.12 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.02 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.01 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 0.12 -0.04 0.03 5 1 -0.10 -0.23 0.24 -0.31 0.09 0.13 0.54 -0.12 -0.32 6 1 0.10 -0.23 -0.24 -0.32 -0.09 0.14 -0.53 -0.12 0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 8 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 0.00 0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.04 -0.01 -0.01 11 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.04 0.11 -0.11 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.05 0.11 0.11 13 6 0.10 -0.04 0.11 0.02 0.03 0.01 -0.07 -0.04 -0.01 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 15 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 16 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.07 -0.04 0.01 17 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 18 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1230 1008.1361 1016.8917 Red. masses -- 3.5434 1.7772 5.8220 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0256 6.3565 2.3025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 6 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 7 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 8 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 9 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 10 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 12 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 13 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 15 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 16 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 18 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9496 1051.8558 1072.3420 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6111 5.3944 82.5855 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 8 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 12 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 15 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 16 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 17 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 18 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.2140 1111.3758 1163.9652 Red. masses -- 3.0195 1.7462 1.5058 Frc consts -- 2.0759 1.2708 1.2019 IR Inten -- 1.4123 4.7885 9.4446 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 5 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 6 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 7 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 8 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 9 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 10 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 12 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 14 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 15 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 17 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 18 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6608 1191.3273 1198.8560 Red. masses -- 1.1789 1.1627 1.9782 Frc consts -- 0.9798 0.9723 1.6751 IR Inten -- 65.2494 0.0072 235.7124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.13 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 8 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 15 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 16 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 18 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5763 1233.9265 1290.5962 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3207 4.8122 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 6 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 7 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 9 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 10 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 11 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 14 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 15 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 16 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 17 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0130 1324.0193 1370.2922 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5261 9.8582 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 15 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 16 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 17 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 18 1 0.02 0.06 0.03 0.13 0.27 0.13 -0.13 -0.29 -0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1412 1459.6420 1461.2528 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7883 5.4394 58.7514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 6 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 16 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 18 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5666 1518.1594 1539.0051 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7032 0.8049 9.8826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 6 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 12 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 16 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 17 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 18 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9742 1573.4687 1613.1437 Red. masses -- 2.6952 1.2343 3.8024 Frc consts -- 3.9091 1.8005 5.8299 IR Inten -- 18.6340 1.2014 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.22 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 5 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 6 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 7 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 8 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 9 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 10 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 13 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 14 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 15 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 16 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 17 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 18 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7221 3016.4999 3032.3272 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.6983 36.2180 76.4985 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 14 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.15 0.41 15 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 16 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 17 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.16 0.42 18 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4164 3058.2829 3111.4705 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7252 54.7740 40.9684 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 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 14 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 15 1 -0.35 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 16 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 17 1 0.11 0.20 -0.53 -0.10 -0.19 0.49 0.00 0.00 0.00 18 1 0.36 -0.13 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3527 3163.3302 3182.8051 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0066 2.4061 29.6845 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 12 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 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 0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3198.6376 3240.2256 3259.6078 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2847 0.3587 8.2292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 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 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 11 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.885291806.406451945.91608 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.3 (Joules/Mol) 121.38774 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.87 189.70 233.98 241.20 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.19 859.49 1008.57 1071.34 1123.97 1176.32 1177.47 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.19 1599.02 1674.68 1708.78 1714.05 1724.88 1744.62 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.41 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.45 4340.07 4362.84 4364.40 4400.18 4476.71 4547.04 4551.32 4579.34 4602.12 4661.96 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133060D-72 -72.875952 -167.803080 Total V=0 0.126407D+17 16.101773 37.075702 Vib (Bot) 0.279797D-86 -86.553156 -199.296007 Vib (Bot) 1 0.313253D+01 0.495896 1.141842 Vib (Bot) 2 0.184275D+01 0.265467 0.611260 Vib (Bot) 3 0.154552D+01 0.189073 0.435358 Vib (Bot) 4 0.124215D+01 0.094173 0.216841 Vib (Bot) 5 0.120304D+01 0.080281 0.184854 Vib (Bot) 6 0.845960D+00 -0.072650 -0.167284 Vib (Bot) 7 0.732486D+00 -0.135201 -0.311311 Vib (Bot) 8 0.458609D+00 -0.338557 -0.779557 Vib (Bot) 9 0.303864D+00 -0.517321 -1.191175 Vib (Bot) 10 0.285898D+00 -0.543790 -1.252122 Vib (Bot) 11 0.260892D+00 -0.583539 -1.343649 Vib (Bot) 12 0.250631D+00 -0.600964 -1.383772 Vib (V=0) 0.265808D+03 2.424568 5.582774 Vib (V=0) 1 0.367219D+01 0.564925 1.300787 Vib (V=0) 2 0.240938D+01 0.381905 0.879370 Vib (V=0) 3 0.212438D+01 0.327233 0.753481 Vib (V=0) 4 0.183900D+01 0.264582 0.609223 Vib (V=0) 5 0.180281D+01 0.255950 0.589346 Vib (V=0) 6 0.148267D+01 0.171046 0.393847 Vib (V=0) 7 0.138687D+01 0.142035 0.327048 Vib (V=0) 8 0.117847D+01 0.071319 0.164217 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645097D+06 5.809625 13.377156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001524 -0.000000309 -0.000000651 2 6 -0.000000202 0.000000484 -0.000001389 3 6 0.000000878 0.000000322 0.000000242 4 6 0.000001195 0.000000401 -0.000000171 5 1 0.000001294 -0.000000002 -0.000000084 6 1 0.000001496 0.000000065 0.000000034 7 6 -0.000002194 0.000001290 0.000002724 8 1 -0.000001279 0.000000637 0.000000070 9 6 0.000003513 0.000000270 -0.000001609 10 1 -0.000000710 0.000000435 0.000001156 11 1 0.000000208 -0.000000018 -0.000000531 12 1 0.000000047 0.000000023 -0.000000697 13 6 -0.000000239 0.000000012 -0.000001142 14 1 -0.000001131 0.000000031 -0.000000885 15 1 -0.000000086 0.000000179 -0.000001908 16 6 -0.000001357 -0.000000551 -0.000001026 17 1 -0.000000427 -0.000000244 -0.000000440 18 1 -0.000000220 -0.000000015 -0.000001369 19 8 0.000003785 -0.000005194 0.000001922 20 8 -0.000005784 -0.000006233 -0.000000082 21 6 -0.000000530 0.000008018 0.000002344 22 1 -0.000000348 0.000001701 0.000001993 23 1 0.000000568 -0.000001304 0.000001500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008018 RMS 0.000001928 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005077 RMS 0.000000701 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 --- -0.02623 0.00050 0.00207 0.00258 0.00347 Eigenvalues --- 0.00688 0.00916 0.01112 0.01193 0.01261 Eigenvalues --- 0.01413 0.01592 0.01789 0.01956 0.02449 Eigenvalues --- 0.02869 0.02994 0.03250 0.03352 0.03631 Eigenvalues --- 0.03883 0.04947 0.05098 0.05332 0.06033 Eigenvalues --- 0.06328 0.06943 0.07245 0.08243 0.08473 Eigenvalues --- 0.08919 0.09835 0.10576 0.11422 0.11625 Eigenvalues --- 0.11699 0.12692 0.13523 0.15735 0.18275 Eigenvalues --- 0.22016 0.24038 0.26370 0.26713 0.27978 Eigenvalues --- 0.28429 0.30636 0.31314 0.31515 0.32146 Eigenvalues --- 0.32674 0.33081 0.33266 0.34002 0.34907 Eigenvalues --- 0.35374 0.35394 0.35788 0.35972 0.40567 Eigenvalues --- 0.42020 0.43088 0.44166 Eigenvectors required to have negative eigenvalues: R9 R4 D69 D78 D67 1 -0.51165 -0.48470 0.21326 -0.19652 -0.19606 R5 D72 R10 D63 D65 1 -0.19395 0.17504 -0.17482 0.17145 -0.14942 Angle between quadratic step and forces= 81.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34848 0.00000 0.00000 -0.00015 -0.00015 4.34832 R5 4.75868 0.00000 0.00000 -0.00007 -0.00007 4.75860 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R9 4.34816 0.00000 0.00000 0.00017 0.00017 4.34832 R10 4.75856 0.00000 0.00000 0.00004 0.00004 4.75860 R11 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R14 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R15 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R16 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R17 4.42184 0.00000 0.00000 0.00015 0.00015 4.42199 R18 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R26 2.68442 -0.00001 0.00000 -0.00002 -0.00002 2.68440 R27 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R28 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A5 2.13955 0.00000 0.00000 0.00005 0.00005 2.13961 A6 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A7 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A8 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A9 1.64389 0.00000 0.00000 0.00005 0.00005 1.64394 A10 1.46477 0.00000 0.00000 -0.00001 -0.00001 1.46475 A11 1.44984 0.00000 0.00000 0.00002 0.00002 1.44986 A12 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A13 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A14 2.13965 0.00000 0.00000 -0.00004 -0.00004 2.13961 A15 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A16 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A17 1.73624 0.00000 0.00000 0.00003 0.00003 1.73626 A18 1.64400 0.00000 0.00000 -0.00006 -0.00006 1.64394 A19 1.46475 0.00000 0.00000 0.00001 0.00001 1.46475 A20 1.44989 0.00000 0.00000 -0.00003 -0.00003 1.44986 A21 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A22 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A23 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A24 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A25 1.86835 0.00000 0.00000 0.00003 0.00003 1.86838 A26 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A27 2.22092 0.00000 0.00000 -0.00003 -0.00003 2.22089 A28 2.03265 0.00000 0.00000 0.00000 0.00000 2.03264 A29 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A30 0.91682 0.00000 0.00000 0.00000 0.00000 0.91682 A31 1.81538 0.00000 0.00000 0.00003 0.00003 1.81541 A32 1.86842 0.00000 0.00000 -0.00003 -0.00003 1.86838 A33 1.78478 0.00000 0.00000 0.00005 0.00005 1.78483 A34 2.22086 0.00000 0.00000 0.00003 0.00003 2.22089 A35 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A36 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A37 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A38 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A39 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A40 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A41 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A42 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A43 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A44 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A45 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A46 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A47 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A48 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A49 1.77321 0.00000 0.00000 -0.00009 -0.00009 1.77312 A50 1.84722 0.00000 0.00000 -0.00001 -0.00001 1.84721 A51 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 A52 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A53 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A54 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A55 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A56 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A57 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15232 0.00000 0.00000 -0.00003 -0.00003 -1.15234 D2 -1.20412 0.00000 0.00000 0.00000 0.00000 -1.20411 D3 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D4 0.58091 0.00000 0.00000 0.00005 0.00005 0.58096 D5 1.73974 0.00000 0.00000 -0.00004 -0.00004 1.73970 D6 1.68793 0.00000 0.00000 -0.00001 -0.00001 1.68793 D7 -0.09517 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D8 -2.81022 0.00000 0.00000 0.00004 0.00004 -2.81018 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 2.89296 0.00000 0.00000 0.00002 0.00002 2.89298 D11 -2.89301 0.00000 0.00000 0.00002 0.00002 -2.89298 D12 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D13 0.99657 0.00000 0.00000 -0.00006 -0.00006 0.99651 D14 -1.00138 0.00000 0.00000 -0.00007 -0.00007 -1.00145 D15 3.11071 0.00000 0.00000 -0.00006 -0.00006 3.11066 D16 1.11276 0.00000 0.00000 -0.00007 -0.00007 1.11270 D17 -1.12701 0.00000 0.00000 -0.00005 -0.00005 -1.12706 D18 -3.12496 0.00000 0.00000 -0.00006 -0.00006 -3.12502 D19 2.43210 0.00000 0.00000 0.00003 0.00003 2.43214 D20 -1.74438 0.00000 0.00000 0.00004 0.00004 -1.74434 D21 0.30015 0.00000 0.00000 0.00004 0.00004 0.30019 D22 -0.55031 0.00000 0.00000 -0.00017 -0.00017 -0.55048 D23 -2.72525 0.00000 0.00000 -0.00018 -0.00018 -2.72542 D24 1.55827 0.00000 0.00000 -0.00018 -0.00018 1.55809 D25 1.21352 0.00000 0.00000 -0.00009 -0.00009 1.21342 D26 -0.96143 0.00000 0.00000 -0.00010 -0.00010 -0.96153 D27 -2.96109 0.00000 0.00000 -0.00010 -0.00010 -2.96120 D28 1.61331 0.00000 0.00000 -0.00010 -0.00010 1.61321 D29 -0.56163 0.00000 0.00000 -0.00011 -0.00011 -0.56174 D30 -2.56130 0.00000 0.00000 -0.00011 -0.00011 -2.56141 D31 3.00544 0.00000 0.00000 -0.00010 -0.00010 3.00534 D32 0.83050 0.00000 0.00000 -0.00011 -0.00011 0.83039 D33 -1.16917 0.00000 0.00000 -0.00011 -0.00011 -1.16928 D34 1.15238 0.00000 0.00000 -0.00004 -0.00004 1.15234 D35 -1.73965 0.00000 0.00000 -0.00005 -0.00005 -1.73970 D36 1.20412 0.00000 0.00000 -0.00001 -0.00001 1.20411 D37 -1.68791 0.00000 0.00000 -0.00002 -0.00002 -1.68793 D38 2.98727 0.00000 0.00000 -0.00003 -0.00003 2.98724 D39 0.09523 0.00000 0.00000 -0.00003 -0.00003 0.09520 D40 -0.58101 0.00000 0.00000 0.00004 0.00004 -0.58096 D41 2.81015 0.00000 0.00000 0.00004 0.00004 2.81018 D42 -0.99646 0.00000 0.00000 -0.00005 -0.00005 -0.99651 D43 1.00150 0.00000 0.00000 -0.00005 -0.00005 1.00145 D44 -3.11060 0.00000 0.00000 -0.00006 -0.00006 -3.11066 D45 -1.11264 0.00000 0.00000 -0.00005 -0.00005 -1.11270 D46 1.12710 0.00000 0.00000 -0.00005 -0.00005 1.12706 D47 3.12506 0.00000 0.00000 -0.00004 -0.00004 3.12502 D48 2.72559 0.00000 0.00000 -0.00017 -0.00017 2.72543 D49 -1.55791 0.00000 0.00000 -0.00017 -0.00017 -1.55809 D50 0.55064 0.00000 0.00000 -0.00017 -0.00017 0.55048 D51 0.96163 0.00000 0.00000 -0.00010 -0.00010 0.96153 D52 2.96131 0.00000 0.00000 -0.00011 -0.00011 2.96120 D53 -1.21332 0.00000 0.00000 -0.00010 -0.00010 -1.21342 D54 0.56185 0.00000 0.00000 -0.00011 -0.00011 0.56174 D55 2.56153 0.00000 0.00000 -0.00011 -0.00011 2.56141 D56 -1.61310 0.00000 0.00000 -0.00011 -0.00011 -1.61321 D57 -0.83029 0.00000 0.00000 -0.00010 -0.00010 -0.83039 D58 1.16939 0.00000 0.00000 -0.00010 -0.00010 1.16928 D59 -3.00524 0.00000 0.00000 -0.00010 -0.00010 -3.00534 D60 1.28027 0.00000 0.00000 0.00014 0.00014 1.28041 D61 -2.44541 0.00000 0.00000 0.00008 0.00008 -2.44533 D62 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D63 1.77287 0.00000 0.00000 -0.00002 -0.00002 1.77285 D64 -1.91797 0.00000 0.00000 0.00003 0.00003 -1.91794 D65 -1.77286 0.00000 0.00000 0.00001 0.00001 -1.77285 D66 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D67 2.59242 0.00000 0.00000 -0.00003 -0.00003 2.59239 D68 1.91787 0.00000 0.00000 0.00007 0.00007 1.91794 D69 -2.59237 0.00000 0.00000 -0.00002 -0.00002 -2.59240 D70 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D71 2.16064 0.00000 0.00000 0.00001 0.00001 2.16065 D72 -2.47178 0.00000 0.00000 0.00004 0.00004 -2.47174 D73 0.18719 0.00000 0.00000 -0.00002 -0.00002 0.18717 D74 -0.42595 0.00000 0.00000 -0.00005 -0.00005 -0.42600 D75 0.34166 0.00000 0.00000 -0.00017 -0.00017 0.34149 D76 -2.16064 0.00000 0.00000 -0.00001 -0.00001 -2.16065 D77 -0.18714 0.00000 0.00000 -0.00003 -0.00003 -0.18717 D78 2.47171 0.00000 0.00000 0.00003 0.00003 2.47174 D79 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D80 2.16709 0.00000 0.00000 0.00022 0.00022 2.16732 D81 -2.09755 0.00000 0.00000 0.00023 0.00023 -2.09732 D82 -2.16754 0.00000 0.00000 0.00022 0.00022 -2.16732 D83 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D84 2.01831 0.00000 0.00000 0.00023 0.00023 2.01855 D85 2.09709 0.00000 0.00000 0.00022 0.00022 2.09732 D86 -2.01879 0.00000 0.00000 0.00024 0.00024 -2.01855 D87 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D88 0.61972 0.00000 0.00000 0.00007 0.00007 0.61980 D89 -1.57378 0.00000 0.00000 0.00007 0.00007 -1.57371 D90 2.64950 0.00000 0.00000 0.00006 0.00006 2.64956 D91 -0.30144 0.00000 0.00000 0.00000 0.00000 -0.30144 D92 1.78325 0.00000 0.00000 -0.00001 -0.00001 1.78325 D93 -2.37603 0.00000 0.00000 -0.00001 -0.00001 -2.37604 D94 0.30142 0.00000 0.00000 0.00002 0.00002 0.30144 D95 -1.78326 0.00000 0.00000 0.00001 0.00001 -1.78325 D96 2.37603 0.00000 0.00000 0.00001 0.00001 2.37604 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-6.992221D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,8) 2.5182 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3009 -DE/DX = 0.0 ! ! R10 R(3,10) 2.5181 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R16 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(8,17) 2.3399 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R19 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R22 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R23 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R24 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R27 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5417 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1306 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3139 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.5874 -DE/DX = 0.0 ! ! A6 A(1,2,12) 119.0005 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.6705 -DE/DX = 0.0 ! ! A8 A(7,2,12) 99.4822 -DE/DX = 0.0 ! ! A9 A(7,2,16) 94.1878 -DE/DX = 0.0 ! ! A10 A(8,2,12) 83.9249 -DE/DX = 0.0 ! ! A11 A(8,2,16) 83.0698 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.9485 -DE/DX = 0.0 ! ! A13 A(4,3,9) 97.318 -DE/DX = 0.0 ! ! A14 A(4,3,10) 122.5926 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.0003 -DE/DX = 0.0 ! ! A16 A(4,3,13) 120.6675 -DE/DX = 0.0 ! ! A17 A(9,3,11) 99.479 -DE/DX = 0.0 ! ! A18 A(9,3,13) 94.194 -DE/DX = 0.0 ! ! A19 A(10,3,11) 83.9239 -DE/DX = 0.0 ! ! A20 A(10,3,13) 83.0727 -DE/DX = 0.0 ! ! A21 A(11,3,13) 115.9487 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.5407 -DE/DX = 0.0 ! ! A23 A(1,4,6) 119.7621 -DE/DX = 0.0 ! ! A24 A(3,4,6) 120.1313 -DE/DX = 0.0 ! ! A25 A(2,7,9) 107.0484 -DE/DX = 0.0 ! ! A26 A(2,7,19) 102.2645 -DE/DX = 0.0 ! ! A27 A(8,7,9) 127.2491 -DE/DX = 0.0 ! ! A28 A(8,7,19) 116.462 -DE/DX = 0.0 ! ! A29 A(9,7,19) 108.9509 -DE/DX = 0.0 ! ! A30 A(2,8,17) 52.5299 -DE/DX = 0.0 ! ! A31 A(7,8,17) 104.0136 -DE/DX = 0.0 ! ! A32 A(3,9,7) 107.0524 -DE/DX = 0.0 ! ! A33 A(3,9,20) 102.2605 -DE/DX = 0.0 ! ! A34 A(7,9,10) 127.2456 -DE/DX = 0.0 ! ! A35 A(7,9,20) 108.9515 -DE/DX = 0.0 ! ! A36 A(10,9,20) 116.4617 -DE/DX = 0.0 ! ! A37 A(3,13,14) 110.1652 -DE/DX = 0.0 ! ! A38 A(3,13,15) 108.0575 -DE/DX = 0.0 ! ! A39 A(3,13,16) 112.8255 -DE/DX = 0.0 ! ! A40 A(14,13,15) 105.3242 -DE/DX = 0.0 ! ! A41 A(14,13,16) 110.9626 -DE/DX = 0.0 ! ! A42 A(15,13,16) 109.1841 -DE/DX = 0.0 ! ! A43 A(2,16,13) 112.8253 -DE/DX = 0.0 ! ! A44 A(2,16,17) 110.1643 -DE/DX = 0.0 ! ! A45 A(2,16,18) 108.0589 -DE/DX = 0.0 ! ! A46 A(13,16,17) 110.9628 -DE/DX = 0.0 ! ! A47 A(13,16,18) 109.1842 -DE/DX = 0.0 ! ! A48 A(17,16,18) 105.3235 -DE/DX = 0.0 ! ! A49 A(8,17,16) 101.5974 -DE/DX = 0.0 ! ! A50 A(7,19,21) 105.838 -DE/DX = 0.0 ! ! A51 A(9,20,21) 105.837 -DE/DX = 0.0 ! ! A52 A(19,21,20) 107.2924 -DE/DX = 0.0 ! ! A53 A(19,21,22) 109.8899 -DE/DX = 0.0 ! ! A54 A(19,21,23) 109.5618 -DE/DX = 0.0 ! ! A55 A(20,21,22) 109.8909 -DE/DX = 0.0 ! ! A56 A(20,21,23) 109.5603 -DE/DX = 0.0 ! ! A57 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0228 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -68.9908 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -171.1553 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 33.2838 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 99.6796 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 96.7115 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) -5.4529 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -161.0138 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0007 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 165.7546 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -165.7571 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0017 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 57.0993 -DE/DX = 0.0 ! ! D14 D(1,2,7,19) -57.3747 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2307 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7567 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -64.5729 -DE/DX = 0.0 ! ! D18 D(16,2,7,19) -179.0469 -DE/DX = 0.0 ! ! D19 D(1,2,8,17) 139.3492 -DE/DX = 0.0 ! ! D20 D(12,2,8,17) -99.9457 -DE/DX = 0.0 ! ! D21 D(16,2,8,17) 17.1971 -DE/DX = 0.0 ! ! D22 D(1,2,16,13) -31.5303 -DE/DX = 0.0 ! ! D23 D(1,2,16,17) -156.1453 -DE/DX = 0.0 ! ! D24 D(1,2,16,18) 89.2821 -DE/DX = 0.0 ! ! D25 D(7,2,16,13) 69.5294 -DE/DX = 0.0 ! ! D26 D(7,2,16,17) -55.0856 -DE/DX = 0.0 ! ! D27 D(7,2,16,18) -169.6582 -DE/DX = 0.0 ! ! D28 D(8,2,16,13) 92.4357 -DE/DX = 0.0 ! ! D29 D(8,2,16,17) -32.1792 -DE/DX = 0.0 ! ! D30 D(8,2,16,18) -146.7518 -DE/DX = 0.0 ! ! D31 D(12,2,16,13) 172.1993 -DE/DX = 0.0 ! ! D32 D(12,2,16,17) 47.5843 -DE/DX = 0.0 ! ! D33 D(12,2,16,18) -66.9883 -DE/DX = 0.0 ! ! D34 D(9,3,4,1) 66.0267 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) -99.6745 -DE/DX = 0.0 ! ! D36 D(10,3,4,1) 68.9912 -DE/DX = 0.0 ! ! D37 D(10,3,4,6) -96.71 -DE/DX = 0.0 ! ! D38 D(11,3,4,1) 171.1578 -DE/DX = 0.0 ! ! D39 D(11,3,4,6) 5.4565 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -33.2891 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) 161.0096 -DE/DX = 0.0 ! ! D42 D(4,3,9,7) -57.0928 -DE/DX = 0.0 ! ! D43 D(4,3,9,20) 57.3816 -DE/DX = 0.0 ! ! D44 D(11,3,9,7) -178.2242 -DE/DX = 0.0 ! ! D45 D(11,3,9,20) -63.7498 -DE/DX = 0.0 ! ! D46 D(13,3,9,7) 64.5783 -DE/DX = 0.0 ! ! D47 D(13,3,9,20) 179.0527 -DE/DX = 0.0 ! ! D48 D(4,3,13,14) 156.1649 -DE/DX = 0.0 ! ! D49 D(4,3,13,15) -89.2619 -DE/DX = 0.0 ! ! D50 D(4,3,13,16) 31.5495 -DE/DX = 0.0 ! ! D51 D(9,3,13,14) 55.0972 -DE/DX = 0.0 ! ! D52 D(9,3,13,15) 169.6703 -DE/DX = 0.0 ! ! D53 D(9,3,13,16) -69.5183 -DE/DX = 0.0 ! ! D54 D(10,3,13,14) 32.1916 -DE/DX = 0.0 ! ! D55 D(10,3,13,15) 146.7647 -DE/DX = 0.0 ! ! D56 D(10,3,13,16) -92.4239 -DE/DX = 0.0 ! ! D57 D(11,3,13,14) -47.5723 -DE/DX = 0.0 ! ! D58 D(11,3,13,15) 67.0009 -DE/DX = 0.0 ! ! D59 D(11,3,13,16) -172.1877 -DE/DX = 0.0 ! ! D60 D(9,7,8,17) 73.354 -DE/DX = 0.0 ! ! D61 D(19,7,8,17) -140.1116 -DE/DX = 0.0 ! ! D62 D(2,7,9,3) -0.004 -DE/DX = 0.0 ! ! D63 D(2,7,9,10) 101.5779 -DE/DX = 0.0 ! ! D64 D(2,7,9,20) -109.8917 -DE/DX = 0.0 ! ! D65 D(8,7,9,3) -101.5773 -DE/DX = 0.0 ! ! D66 D(8,7,9,10) 0.0047 -DE/DX = 0.0 ! ! D67 D(8,7,9,20) 148.535 -DE/DX = 0.0 ! ! D68 D(19,7,9,3) 109.8861 -DE/DX = 0.0 ! ! D69 D(19,7,9,10) -148.5319 -DE/DX = 0.0 ! ! D70 D(19,7,9,20) -0.0016 -DE/DX = 0.0 ! ! D71 D(2,7,19,21) 123.7956 -DE/DX = 0.0 ! ! D72 D(8,7,19,21) -141.6227 -DE/DX = 0.0 ! ! D73 D(9,7,19,21) 10.725 -DE/DX = 0.0 ! ! D74 D(2,8,17,16) -24.4049 -DE/DX = 0.0 ! ! D75 D(7,8,17,16) 19.5757 -DE/DX = 0.0 ! ! D76 D(3,9,20,21) -123.7956 -DE/DX = 0.0 ! ! D77 D(7,9,20,21) -10.7222 -DE/DX = 0.0 ! ! D78 D(10,9,20,21) 141.6187 -DE/DX = 0.0 ! ! D79 D(3,13,16,2) -0.0121 -DE/DX = 0.0 ! ! D80 D(3,13,16,17) 124.1653 -DE/DX = 0.0 ! ! D81 D(3,13,16,18) -120.1806 -DE/DX = 0.0 ! ! D82 D(14,13,16,2) -124.1906 -DE/DX = 0.0 ! ! D83 D(14,13,16,17) -0.0132 -DE/DX = 0.0 ! ! D84 D(14,13,16,18) 115.6409 -DE/DX = 0.0 ! ! D85 D(15,13,16,2) 120.1546 -DE/DX = 0.0 ! ! D86 D(15,13,16,17) -115.668 -DE/DX = 0.0 ! ! D87 D(15,13,16,18) -0.0139 -DE/DX = 0.0 ! ! D88 D(2,16,17,8) 35.5075 -DE/DX = 0.0 ! ! D89 D(13,16,17,8) -90.1707 -DE/DX = 0.0 ! ! D90 D(18,16,17,8) 151.8049 -DE/DX = 0.0 ! ! D91 D(7,19,21,20) -17.2713 -DE/DX = 0.0 ! ! D92 D(7,19,21,22) 102.1729 -DE/DX = 0.0 ! ! D93 D(7,19,21,23) -136.1364 -DE/DX = 0.0 ! ! D94 D(9,20,21,19) 17.2702 -DE/DX = 0.0 ! ! D95 D(9,20,21,22) -102.1733 -DE/DX = 0.0 ! ! 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THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 9 minutes 58.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 14:31:04 2018.