Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4476. 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 06-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-TS-BERNY -2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -1.09423 -1.35475 0.10073 C -2.02336 -0.7028 -0.70281 C -2.02321 0.70352 -0.7024 C -1.0939 1.35488 0.10135 H -0.93495 -2.4286 0.00767 H -2.61791 -1.24764 -1.42919 H -2.61781 1.2489 -1.42834 H -0.93439 2.42873 0.00867 C -0.70377 -0.77075 1.43448 H 0.28703 -1.16138 1.74215 H -1.42345 -1.14195 2.19387 C -0.70256 0.77022 1.43452 H 0.28937 1.15931 1.74062 H -1.42036 1.14257 2.1951 C 2.3612 -0.00016 0.35915 C 0.62828 0.70046 -0.9963 C 0.62816 -0.7004 -0.99639 H 2.21823 -0.00023 1.44737 H 0.36778 1.41676 -1.7521 H 0.36825 -1.41641 -1.75274 H 3.40316 -0.00016 0.01224 O 1.69717 -1.16511 -0.19879 O 1.69725 1.16496 -0.19863 Add virtual bond connecting atoms C16 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H18 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H13 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5075 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1444 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4063 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0853 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0854 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.1445 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(10,18) 2.2726 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.2696 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4009 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.6868 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.1765 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 95.6222 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 114.804 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 98.0264 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 97.262 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.9401 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 121.1557 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 120.1492 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.9455 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 120.1477 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 121.1526 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 120.6834 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 120.197 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 95.6179 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 114.8014 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 98.0279 calculate D2E/DX2 analytically ! ! A18 A(12,4,16) 97.2289 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.9102 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 107.9249 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.8072 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7672 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5894 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.5646 calculate D2E/DX2 analytically ! ! A25 A(9,10,18) 122.9191 calculate D2E/DX2 analytically ! ! A26 A(4,12,9) 112.8071 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 109.8986 calculate D2E/DX2 analytically ! ! A28 A(4,12,14) 107.9378 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 110.5897 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.5682 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7623 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 123.0546 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.8997 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.7405 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.74 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.2067 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.2044 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6732 calculate D2E/DX2 analytically ! ! A39 A(4,16,17) 107.7655 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 87.8143 calculate D2E/DX2 analytically ! ! A41 A(4,16,23) 102.6135 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8557 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 109.2073 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 111.216 calculate D2E/DX2 analytically ! ! A45 A(1,17,16) 107.7689 calculate D2E/DX2 analytically ! ! A46 A(1,17,20) 87.8494 calculate D2E/DX2 analytically ! ! A47 A(1,17,22) 102.6271 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8427 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 109.203 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 111.204 calculate D2E/DX2 analytically ! ! A51 A(10,18,13) 61.4502 calculate D2E/DX2 analytically ! ! A52 A(10,18,15) 103.8472 calculate D2E/DX2 analytically ! ! A53 A(13,18,15) 103.8147 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 107.4024 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 107.4014 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -169.2726 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 0.7865 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 35.3097 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -154.6312 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -66.4713 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,6) 103.5879 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -157.6048 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 87.5033 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -33.6833 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 45.6053 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -69.2866 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 169.5267 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -56.749 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) -171.6409 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) 67.1725 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 58.2575 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -75.2907 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) 173.4553 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) -179.6177 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,20) 46.8341 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,22) -64.4198 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) -63.1905 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) 163.2613 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) 52.0073 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0074 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) 170.1752 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) -170.1557 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) 0.0121 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) 169.2612 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -35.2822 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) 66.4617 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) -0.8028 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,12) 154.6539 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,16) -103.6023 calculate D2E/DX2 analytically ! ! D35 D(3,4,12,9) 33.5634 calculate D2E/DX2 analytically ! ! D36 D(3,4,12,13) 157.4764 calculate D2E/DX2 analytically ! ! D37 D(3,4,12,14) -87.6365 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,9) -169.6105 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,13) -45.6975 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,14) 69.1896 calculate D2E/DX2 analytically ! ! D41 D(16,4,12,9) -67.2718 calculate D2E/DX2 analytically ! ! D42 D(16,4,12,13) 56.6412 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,14) 171.5283 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,17) -58.2757 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,19) 75.2714 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,23) -173.4708 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) 179.6035 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) -46.8493 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,23) 64.4085 calculate D2E/DX2 analytically ! ! D50 D(12,4,16,17) 63.186 calculate D2E/DX2 analytically ! ! D51 D(12,4,16,19) -163.2668 calculate D2E/DX2 analytically ! ! D52 D(12,4,16,23) -52.0091 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,18) 98.6137 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,18) -145.1291 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,18) -26.5889 calculate D2E/DX2 analytically ! ! D56 D(1,9,12,4) 0.0773 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,13) -123.4539 calculate D2E/DX2 analytically ! ! D58 D(1,9,12,14) 120.3461 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,4) 123.6236 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0924 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.1076 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,4) -120.1728 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.296 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.096 calculate D2E/DX2 analytically ! ! D65 D(9,10,18,13) 29.143 calculate D2E/DX2 analytically ! ! D66 D(9,10,18,15) -69.2441 calculate D2E/DX2 analytically ! ! D67 D(4,12,13,18) -98.6751 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,18) 26.5193 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,18) 145.0611 calculate D2E/DX2 analytically ! ! D70 D(12,13,18,10) -29.1211 calculate D2E/DX2 analytically ! ! D71 D(12,13,18,15) 69.3201 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,10) -148.2486 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,13) 148.2565 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,10) -26.1407 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,13) -89.6356 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,10) 89.6469 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,13) 26.1521 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 113.8403 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -119.4936 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -3.2737 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -113.8426 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 119.4931 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 3.2717 calculate D2E/DX2 analytically ! ! D84 D(4,16,17,1) 0.012 calculate D2E/DX2 analytically ! ! D85 D(4,16,17,20) 103.5485 calculate D2E/DX2 analytically ! ! D86 D(4,16,17,22) -110.7629 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,1) -103.4773 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0591 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 145.7478 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,1) 110.7716 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -145.692 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.0033 calculate D2E/DX2 analytically ! ! D93 D(4,16,23,15) 112.0797 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -2.066 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -155.3443 calculate D2E/DX2 analytically ! ! D96 D(1,17,22,15) -112.083 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 2.0713 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 155.3 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 -1.094226 -1.354745 0.100727 2 6 0 -2.023361 -0.702804 -0.702813 3 6 0 -2.023209 0.703518 -0.702395 4 6 0 -1.093900 1.354878 0.101350 5 1 0 -0.934950 -2.428596 0.007673 6 1 0 -2.617914 -1.247641 -1.429193 7 1 0 -2.617812 1.248896 -1.428344 8 1 0 -0.934392 2.428725 0.008674 9 6 0 -0.703767 -0.770746 1.434480 10 1 0 0.287033 -1.161379 1.742153 11 1 0 -1.423447 -1.141953 2.193868 12 6 0 -0.702563 0.770220 1.434518 13 1 0 0.289372 1.159308 1.740621 14 1 0 -1.420360 1.142572 2.195099 15 6 0 2.361198 -0.000161 0.359153 16 6 0 0.628282 0.700455 -0.996299 17 6 0 0.628161 -0.700398 -0.996389 18 1 0 2.218228 -0.000230 1.447366 19 1 0 0.367781 1.416760 -1.752099 20 1 0 0.368252 -1.416411 -1.752737 21 1 0 3.403155 -0.000155 0.012236 22 8 0 1.697168 -1.165105 -0.198786 23 8 0 1.697253 1.164956 -0.198627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390682 0.000000 3 C 2.396761 1.406322 0.000000 4 C 2.709623 2.396796 1.390644 0.000000 5 H 1.089580 2.160506 3.390965 3.787970 0.000000 6 H 2.161886 1.085343 2.165394 3.382053 2.508307 7 H 3.382058 2.165387 1.085353 2.161829 4.291633 8 H 3.787963 3.390950 2.160435 1.089577 4.857321 9 C 1.507452 2.512761 2.912150 2.539235 2.199475 10 H 2.153961 3.395007 3.845891 3.306170 2.471336 11 H 2.129532 2.990570 3.486232 3.274355 2.583317 12 C 2.539267 2.912472 2.512957 1.507417 3.510315 13 H 3.305156 3.845330 3.394717 2.153810 4.168348 14 H 3.275569 3.488111 2.991934 2.129656 4.215886 15 C 3.720435 4.565724 4.565640 3.720255 4.109188 16 C 2.897300 3.014379 2.667732 2.144531 3.639040 17 C 2.144400 2.667726 3.014494 2.897358 2.537346 18 H 3.823676 4.807074 4.806924 3.823384 4.232282 19 H 3.640284 3.363200 2.706922 2.361274 4.425005 20 H 2.361773 2.707654 3.363986 3.640820 2.412861 21 H 4.697785 5.518341 5.518268 4.697612 4.971569 22 O 2.813814 3.782869 4.193636 3.772328 2.926957 23 O 3.772381 4.193531 3.782664 2.813644 4.459223 6 7 8 9 10 6 H 0.000000 7 H 2.496537 0.000000 8 H 4.291547 2.508171 0.000000 9 C 3.477357 3.992278 3.510374 0.000000 10 H 4.301580 4.929463 4.169613 1.108576 0.000000 11 H 3.816345 4.501454 4.214735 1.110137 1.769227 12 C 3.992640 3.477541 2.199412 1.540966 2.192034 13 H 4.928837 4.301405 2.471570 2.192067 2.320689 14 H 4.503637 3.817661 2.582791 2.180099 2.903195 15 C 5.435618 5.435608 4.108922 3.338284 2.750141 16 C 3.810546 3.320328 2.537487 3.138068 3.328963 17 C 3.320210 3.810862 3.639112 2.772743 2.797943 18 H 5.763584 5.763446 4.231864 3.021906 2.272593 19 H 4.014683 3.007783 2.412478 4.010945 4.343169 20 H 3.008380 4.015678 4.425440 3.424100 3.505124 21 H 6.315632 6.315651 4.971296 4.414000 3.748502 22 O 4.487833 5.094926 4.459121 2.930455 2.399112 23 O 5.094662 4.487654 2.926712 3.489825 3.341733 11 12 13 14 15 11 H 0.000000 12 C 2.180067 0.000000 13 H 2.904304 1.108613 0.000000 14 H 2.284527 1.110118 1.769185 0.000000 15 C 4.358142 3.337144 2.746868 4.356227 0.000000 16 C 4.216779 2.772163 2.795736 3.818039 2.308920 17 C 3.818613 3.137332 3.326336 4.216464 2.308949 18 H 3.888778 3.020725 2.269584 3.886441 1.097565 19 H 5.032511 3.423182 3.503073 4.342004 3.230907 20 H 4.342949 4.010810 4.340979 5.033183 3.230739 21 H 5.418423 4.412854 3.745306 5.416365 1.098192 22 O 3.932374 3.488821 3.338575 4.557964 1.452352 23 O 4.559016 2.929521 2.396423 3.930641 1.452391 16 17 18 19 20 16 C 0.000000 17 C 1.400853 0.000000 18 H 2.998397 2.998414 0.000000 19 H 1.073400 2.263019 3.958357 0.000000 20 H 2.262948 1.073448 3.958363 2.833171 0.000000 21 H 3.034455 3.034511 1.861088 3.786030 3.785703 22 O 2.293220 1.412409 2.082847 3.293338 2.060082 23 O 1.412353 2.293235 2.082875 2.060140 3.293168 21 22 23 21 H 0.000000 22 O 2.076543 0.000000 23 O 2.076547 2.330061 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 -1.094226 -1.354745 0.100727 2 6 0 -2.023361 -0.702804 -0.702813 3 6 0 -2.023209 0.703518 -0.702395 4 6 0 -1.093900 1.354878 0.101350 5 1 0 -0.934950 -2.428596 0.007673 6 1 0 -2.617914 -1.247641 -1.429193 7 1 0 -2.617812 1.248896 -1.428344 8 1 0 -0.934392 2.428725 0.008674 9 6 0 -0.703767 -0.770746 1.434480 10 1 0 0.287033 -1.161379 1.742153 11 1 0 -1.423447 -1.141953 2.193868 12 6 0 -0.702563 0.770220 1.434518 13 1 0 0.289372 1.159308 1.740621 14 1 0 -1.420360 1.142572 2.195099 15 6 0 2.361198 -0.000161 0.359153 16 6 0 0.628282 0.700455 -0.996299 17 6 0 0.628161 -0.700398 -0.996389 18 1 0 2.218228 -0.000230 1.447366 19 1 0 0.367781 1.416760 -1.752099 20 1 0 0.368252 -1.416411 -1.752737 21 1 0 3.403155 -0.000155 0.012236 22 8 0 1.697168 -1.165105 -0.198786 23 8 0 1.697253 1.164956 -0.198627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999333 1.0978834 1.0232822 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 660.4988102954 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= 8.06D-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) = -500.481847405 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0094 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= 1.26D-01 1.83D-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= 1.41D-02 3.19D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.32D-10 2.45D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-13 5.87D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 391 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 -- -19.17044 -19.17041 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16627 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59942 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27943 -0.20259 Alpha occ. eigenvalues -- -0.18387 Alpha virt. eigenvalues -- 0.00072 0.01777 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17584 0.19159 0.19229 Alpha virt. eigenvalues -- 0.20307 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32790 0.35850 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52266 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60549 0.61900 0.63678 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72264 0.74506 0.77137 Alpha virt. eigenvalues -- 0.77856 0.80105 0.80766 0.81615 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85169 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89602 0.91401 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00791 1.01483 1.02674 Alpha virt. eigenvalues -- 1.03803 1.09770 1.09868 1.12962 1.18741 Alpha virt. eigenvalues -- 1.18871 1.22330 1.23685 1.28178 1.29241 Alpha virt. eigenvalues -- 1.37841 1.37961 1.42826 1.44449 1.45102 Alpha virt. eigenvalues -- 1.48261 1.50281 1.51877 1.53107 1.62209 Alpha virt. eigenvalues -- 1.64708 1.66559 1.71388 1.73664 1.77193 Alpha virt. eigenvalues -- 1.77558 1.79564 1.85594 1.86277 1.89941 Alpha virt. eigenvalues -- 1.91560 1.93144 1.96922 1.98780 1.99393 Alpha virt. eigenvalues -- 2.00537 2.02756 2.03242 2.05749 2.10422 Alpha virt. eigenvalues -- 2.12864 2.15873 2.16382 2.21805 2.24014 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30435 2.31429 2.32076 Alpha virt. eigenvalues -- 2.38542 2.40984 2.41151 2.44509 2.45769 Alpha virt. eigenvalues -- 2.48415 2.52543 2.54763 2.59563 2.62921 Alpha virt. eigenvalues -- 2.67333 2.69129 2.69857 2.70413 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83402 2.84924 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11855 3.14238 4.01457 4.14541 4.14963 Alpha virt. eigenvalues -- 4.25175 4.27633 4.37383 4.41240 4.46802 Alpha virt. eigenvalues -- 4.51208 4.67787 4.94107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029722 0.511316 -0.044496 -0.023859 0.363143 -0.053715 2 C 0.511316 4.926845 0.551171 -0.044484 -0.041429 0.368707 3 C -0.044496 0.551171 4.926620 0.511425 0.007152 -0.050669 4 C -0.023859 -0.044484 0.511425 5.029700 0.000206 0.006253 5 H 0.363143 -0.041429 0.007152 0.000206 0.610280 -0.007465 6 H -0.053715 0.368707 -0.050669 0.006253 -0.007465 0.622238 7 H 0.006256 -0.050682 0.368704 -0.053715 -0.000136 -0.007451 8 H 0.000206 0.007153 -0.041431 0.363140 -0.000004 -0.000136 9 C 0.375283 -0.021559 -0.030713 -0.035380 -0.049998 0.005455 10 H -0.033979 0.003920 0.000942 0.001758 -0.000710 -0.000192 11 H -0.038359 -0.006125 0.002119 0.002042 -0.000804 -0.000043 12 C -0.035351 -0.030734 -0.021555 0.375318 0.005443 -0.000187 13 H 0.001747 0.000945 0.003916 -0.034031 -0.000175 0.000016 14 H 0.002055 0.002108 -0.006099 -0.038328 -0.000125 0.000006 15 C 0.000315 -0.000148 -0.000148 0.000315 -0.000094 0.000000 16 C -0.011935 -0.033030 -0.034461 0.159109 0.001870 -0.000002 17 C 0.159163 -0.034480 -0.033000 -0.011966 -0.014280 0.001183 18 H 0.000908 -0.000070 -0.000070 0.000909 0.000011 0.000000 19 H 0.001796 0.002522 -0.006348 -0.031328 -0.000049 0.000003 20 H -0.031326 -0.006345 0.002518 0.001796 -0.001371 0.000553 21 H -0.000132 0.000013 0.000013 -0.000132 0.000001 0.000000 22 O -0.021084 0.001072 0.000993 -0.000632 0.001400 -0.000032 23 O -0.000631 0.000994 0.001072 -0.021090 -0.000023 0.000002 7 8 9 10 11 12 1 C 0.006256 0.000206 0.375283 -0.033979 -0.038359 -0.035351 2 C -0.050682 0.007153 -0.021559 0.003920 -0.006125 -0.030734 3 C 0.368704 -0.041431 -0.030713 0.000942 0.002119 -0.021555 4 C -0.053715 0.363140 -0.035380 0.001758 0.002042 0.375318 5 H -0.000136 -0.000004 -0.049998 -0.000710 -0.000804 0.005443 6 H -0.007451 -0.000136 0.005455 -0.000192 -0.000043 -0.000187 7 H 0.622257 -0.007467 -0.000188 0.000016 0.000006 0.005457 8 H -0.007467 0.610286 0.005445 -0.000175 -0.000125 -0.050005 9 C -0.000188 0.005445 5.061416 0.352055 0.372523 0.339166 10 H 0.000016 -0.000175 0.352055 0.608660 -0.040768 -0.030475 11 H 0.000006 -0.000125 0.372523 -0.040768 0.604317 -0.032921 12 C 0.005457 -0.050005 0.339166 -0.030475 -0.032921 5.061604 13 H -0.000192 -0.000694 -0.030489 -0.014025 0.004667 0.351981 14 H -0.000043 -0.000817 -0.032919 0.004658 -0.013179 0.372525 15 C 0.000000 -0.000094 -0.000416 -0.000774 -0.000022 -0.000424 16 C 0.001182 -0.014278 -0.018636 0.001398 0.000376 -0.009637 17 C -0.000002 0.001869 -0.009666 -0.012407 0.002673 -0.018625 18 H 0.000000 0.000011 0.000549 -0.001624 0.000046 0.000560 19 H 0.000554 -0.001371 0.000292 -0.000068 0.000006 0.001367 20 H 0.000003 -0.000049 0.001370 0.000684 -0.000098 0.000291 21 H 0.000000 0.000001 0.000098 0.000314 -0.000002 0.000098 22 O 0.000002 -0.000023 -0.007129 0.016311 0.000097 0.001088 23 O -0.000032 0.001402 0.001089 -0.000046 -0.000035 -0.007209 13 14 15 16 17 18 1 C 0.001747 0.002055 0.000315 -0.011935 0.159163 0.000908 2 C 0.000945 0.002108 -0.000148 -0.033030 -0.034480 -0.000070 3 C 0.003916 -0.006099 -0.000148 -0.034461 -0.033000 -0.000070 4 C -0.034031 -0.038328 0.000315 0.159109 -0.011966 0.000909 5 H -0.000175 -0.000125 -0.000094 0.001870 -0.014280 0.000011 6 H 0.000016 0.000006 0.000000 -0.000002 0.001183 0.000000 7 H -0.000192 -0.000043 0.000000 0.001182 -0.000002 0.000000 8 H -0.000694 -0.000817 -0.000094 -0.014278 0.001869 0.000011 9 C -0.030489 -0.032919 -0.000416 -0.018636 -0.009666 0.000549 10 H -0.014025 0.004658 -0.000774 0.001398 -0.012407 -0.001624 11 H 0.004667 -0.013179 -0.000022 0.000376 0.002673 0.000046 12 C 0.351981 0.372525 -0.000424 -0.009637 -0.018625 0.000560 13 H 0.608753 -0.040776 -0.000786 -0.012491 0.001403 -0.001640 14 H -0.040776 0.604302 -0.000022 0.002674 0.000377 0.000046 15 C -0.000786 -0.000022 4.680541 -0.052107 -0.052144 0.357227 16 C -0.012491 0.002674 -0.052107 4.956556 0.452983 0.005200 17 C 0.001403 0.000377 -0.052144 0.452983 4.956474 0.005197 18 H -0.001640 0.000046 0.357227 0.005200 0.005197 0.641502 19 H 0.000688 -0.000098 0.005572 0.382447 -0.039911 -0.000368 20 H -0.000069 0.000006 0.005571 -0.039913 0.382442 -0.000368 21 H 0.000318 -0.000002 0.364827 0.003054 0.003053 -0.062047 22 O -0.000048 -0.000035 0.246457 -0.032241 0.209150 -0.047730 23 O 0.016400 0.000098 0.246421 0.209151 -0.032245 -0.047741 19 20 21 22 23 1 C 0.001796 -0.031326 -0.000132 -0.021084 -0.000631 2 C 0.002522 -0.006345 0.000013 0.001072 0.000994 3 C -0.006348 0.002518 0.000013 0.000993 0.001072 4 C -0.031328 0.001796 -0.000132 -0.000632 -0.021090 5 H -0.000049 -0.001371 0.000001 0.001400 -0.000023 6 H 0.000003 0.000553 0.000000 -0.000032 0.000002 7 H 0.000554 0.000003 0.000000 0.000002 -0.000032 8 H -0.001371 -0.000049 0.000001 -0.000023 0.001402 9 C 0.000292 0.001370 0.000098 -0.007129 0.001089 10 H -0.000068 0.000684 0.000314 0.016311 -0.000046 11 H 0.000006 -0.000098 -0.000002 0.000097 -0.000035 12 C 0.001367 0.000291 0.000098 0.001088 -0.007209 13 H 0.000688 -0.000069 0.000318 -0.000048 0.016400 14 H -0.000098 0.000006 -0.000002 -0.000035 0.000098 15 C 0.005572 0.005571 0.364827 0.246457 0.246421 16 C 0.382447 -0.039913 0.003054 -0.032241 0.209151 17 C -0.039911 0.382442 0.003053 0.209150 -0.032245 18 H -0.000368 -0.000368 -0.062047 -0.047730 -0.047741 19 H 0.551235 -0.001043 0.000111 0.002415 -0.037947 20 H -0.001043 0.551289 0.000111 -0.037958 0.002415 21 H 0.000111 0.000111 0.610383 -0.037531 -0.037522 22 O 0.002415 -0.037958 -0.037531 8.238529 -0.040234 23 O -0.037947 0.002415 -0.037522 -0.040234 8.238503 Mulliken charges: 1 1 C -0.157044 2 C -0.107681 3 C -0.107655 4 C -0.157026 5 H 0.127156 6 H 0.115475 7 H 0.115471 8 H 0.127156 9 C -0.277647 10 H 0.144528 11 H 0.143607 12 C -0.277778 13 H 0.144581 14 H 0.143587 15 C 0.199931 16 C 0.082732 17 C 0.082759 18 H 0.149491 19 H 0.169522 20 H 0.169491 21 H 0.154975 22 O -0.492839 23 O -0.492791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029888 2 C 0.007794 3 C 0.007817 4 C -0.029869 9 C 0.010488 12 C 0.010391 15 C 0.504397 16 C 0.252253 17 C 0.252249 22 O -0.492839 23 O -0.492791 APT charges: 1 1 C -0.592970 2 C -0.484309 3 C -0.484368 4 C -0.592904 5 H 0.460232 6 H 0.584530 7 H 0.584545 8 H 0.460216 9 C -0.861368 10 H 0.335131 11 H 0.546145 12 C -0.861069 13 H 0.334753 14 H 0.546191 15 C -0.539849 16 C -0.365040 17 C -0.365334 18 H 0.319943 19 H 0.517918 20 H 0.518062 21 H 0.630568 22 O -0.345526 23 O -0.345496 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.132738 2 C 0.100221 3 C 0.100176 4 C -0.132688 9 C 0.019909 12 C 0.019875 15 C 0.410662 16 C 0.152879 17 C 0.152727 22 O -0.345526 23 O -0.345496 Electronic spatial extent (au): = 1390.7867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3102 Y= 0.0003 Z= -0.2096 Tot= 0.3743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8598 YY= -66.1585 ZZ= -61.7268 XY= -0.0004 XZ= 2.6004 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2781 YY= -1.5768 ZZ= 2.8549 XY= -0.0004 XZ= 2.6004 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8768 YYY= 0.0042 ZZZ= -2.9499 XYY= -5.2687 XXY= -0.0018 XXZ= 1.4985 XZZ= 3.9415 YZZ= -0.0022 YYZ= -5.0904 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5065 YYYY= -454.7174 ZZZZ= -407.1862 XXXY= -0.0048 XXXZ= 19.5226 YYYX= -0.0030 YYYZ= -0.0012 ZZZX= -0.3712 ZZZY= 0.0104 XXYY= -253.5303 XXZZ= -216.4179 YYZZ= -137.9551 XXYZ= -0.0065 YYXZ= 3.5020 ZZXY= -0.0059 N-N= 6.604988102954D+02 E-N=-2.486051786269D+03 KE= 4.958095655431D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.506 0.004 175.145 1.189 0.017 128.433 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 0.019795283 0.001096287 -0.007048466 2 6 -0.018758354 0.018672868 0.000433792 3 6 -0.018797011 -0.018683391 0.000425355 4 6 0.019796809 -0.001091935 -0.007021985 5 1 -0.004470316 -0.000256065 0.000202358 6 1 0.000349076 -0.000822271 -0.002243295 7 1 0.000356308 0.000821625 -0.002241702 8 1 -0.004465082 0.000260366 0.000204910 9 6 0.000874952 -0.008980606 0.012523933 10 1 -0.008462237 0.000249696 -0.003096940 11 1 0.004658727 0.001704306 -0.004546136 12 6 0.000921246 0.008983000 0.012538494 13 1 -0.008505017 -0.000229902 -0.003080327 14 1 0.004636537 -0.001717016 -0.004548530 15 6 -0.021043181 -0.000002644 -0.021559974 16 6 0.001347985 0.021225789 0.022395701 17 6 0.001340714 -0.021245023 0.022382533 18 1 0.007452961 -0.000000735 -0.001845418 19 1 0.003609207 -0.005356153 -0.009581276 20 1 0.003580618 0.005368672 -0.009545422 21 1 0.000674509 -0.000000324 0.008316715 22 8 0.007545785 0.017452684 -0.001524128 23 8 0.007560481 -0.017449229 -0.001540192 ------------------------------------------------------------------- Cartesian Forces: Max 0.022395701 RMS 0.010078851 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015341791 RMS 0.003646538 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 --- -0.04348 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03109 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08245 0.08439 0.08848 0.09479 0.11214 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16924 0.18887 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28274 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33256 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38927 Eigenvalues --- 0.40717 0.40997 0.43346 Eigenvectors required to have negative eigenvalues: R4 R11 D89 D91 D98 1 0.55223 0.55190 0.18645 -0.18644 0.13882 D95 R23 D87 D85 D4 1 -0.13879 -0.13841 0.11763 -0.11761 -0.11476 RFO step: Lambda0=4.432482198D-03 Lambda=-1.42381371D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03192412 RMS(Int)= 0.00050449 Iteration 2 RMS(Cart)= 0.00052659 RMS(Int)= 0.00021461 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62801 0.01532 0.00000 -0.00360 -0.00385 2.62416 R2 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R3 2.84867 0.00304 0.00000 0.00833 0.00845 2.85713 R4 4.05233 0.00078 0.00000 0.17496 0.17513 4.22745 R5 2.65756 -0.01365 0.00000 -0.00166 -0.00218 2.65539 R6 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R7 2.62794 0.01534 0.00000 -0.00356 -0.00381 2.62413 R8 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 R9 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R10 2.84861 0.00304 0.00000 0.00834 0.00847 2.85707 R11 4.05258 0.00082 0.00000 0.17522 0.17539 4.22797 R12 2.09491 -0.00748 0.00000 -0.01615 -0.01600 2.07890 R13 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R14 2.91200 0.00338 0.00000 0.02076 0.02069 2.93269 R15 4.29458 0.00202 0.00000 0.05739 0.05745 4.35203 R16 2.09498 -0.00749 0.00000 -0.01619 -0.01604 2.07893 R17 2.09782 -0.00669 0.00000 -0.01455 -0.01455 2.08327 R18 4.28889 0.00204 0.00000 0.05789 0.05795 4.34685 R19 2.07410 -0.00234 0.00000 -0.00115 -0.00142 2.07268 R20 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R21 2.74455 -0.01322 0.00000 -0.03746 -0.03751 2.70703 R22 2.74462 -0.01322 0.00000 -0.03747 -0.03752 2.70710 R23 2.64723 0.00406 0.00000 -0.01756 -0.01702 2.63021 R24 2.02843 0.00230 0.00000 0.00380 0.00380 2.03224 R25 2.66896 -0.00857 0.00000 -0.02610 -0.02630 2.64266 R26 2.02852 0.00228 0.00000 0.00376 0.00376 2.03228 R27 2.66907 -0.00856 0.00000 -0.02610 -0.02630 2.64276 A1 2.10638 -0.00134 0.00000 -0.01237 -0.01279 2.09360 A2 2.09748 -0.00051 0.00000 0.00064 0.00114 2.09862 A3 1.66892 0.00670 0.00000 0.03136 0.03113 1.70005 A4 2.00371 0.00024 0.00000 0.01005 0.01000 2.01370 A5 1.71088 0.00004 0.00000 0.00498 0.00549 1.71637 A6 1.69754 -0.00310 0.00000 -0.03403 -0.03410 1.66344 A7 2.05844 -0.00022 0.00000 0.00588 0.00565 2.06409 A8 2.11457 -0.00009 0.00000 -0.00847 -0.00855 2.10601 A9 2.09700 -0.00005 0.00000 -0.00222 -0.00237 2.09463 A10 2.05854 -0.00022 0.00000 0.00589 0.00565 2.06419 A11 2.09697 -0.00005 0.00000 -0.00221 -0.00236 2.09461 A12 2.11451 -0.00009 0.00000 -0.00848 -0.00857 2.10594 A13 2.10632 -0.00134 0.00000 -0.01236 -0.01278 2.09354 A14 2.09783 -0.00052 0.00000 0.00061 0.00111 2.09895 A15 1.66885 0.00670 0.00000 0.03132 0.03109 1.69994 A16 2.00366 0.00024 0.00000 0.01006 0.01001 2.01367 A17 1.71091 0.00004 0.00000 0.00504 0.00554 1.71645 A18 1.69696 -0.00310 0.00000 -0.03402 -0.03408 1.66288 A19 1.91830 -0.00015 0.00000 0.00339 0.00378 1.92207 A20 1.88364 0.00037 0.00000 -0.00510 -0.00514 1.87850 A21 1.96886 -0.00115 0.00000 -0.00092 -0.00128 1.96758 A22 1.84599 -0.00035 0.00000 -0.00170 -0.00183 1.84416 A23 1.93015 0.00092 0.00000 0.00722 0.00704 1.93719 A24 1.91226 0.00040 0.00000 -0.00331 -0.00302 1.90924 A25 2.14534 -0.00066 0.00000 0.00484 0.00498 2.15032 A26 1.96885 -0.00116 0.00000 -0.00096 -0.00132 1.96753 A27 1.91809 -0.00015 0.00000 0.00342 0.00381 1.92190 A28 1.88387 0.00038 0.00000 -0.00510 -0.00513 1.87873 A29 1.93016 0.00093 0.00000 0.00724 0.00706 1.93721 A30 1.91233 0.00039 0.00000 -0.00332 -0.00304 1.90929 A31 1.84590 -0.00035 0.00000 -0.00170 -0.00183 1.84407 A32 2.14771 -0.00067 0.00000 0.00464 0.00478 2.15248 A33 2.02283 -0.00536 0.00000 -0.05672 -0.05652 1.96631 A34 1.89788 -0.00032 0.00000 0.00781 0.00757 1.90545 A35 1.89787 -0.00030 0.00000 0.00780 0.00757 1.90544 A36 1.88856 0.00115 0.00000 0.01768 0.01732 1.90588 A37 1.88852 0.00114 0.00000 0.01768 0.01731 1.90584 A38 1.86180 0.00452 0.00000 0.01073 0.01080 1.87260 A39 1.88086 -0.00064 0.00000 -0.00872 -0.00867 1.87220 A40 1.53265 0.00304 0.00000 0.00506 0.00439 1.53704 A41 1.79094 0.00539 0.00000 0.02000 0.01984 1.81079 A42 2.30132 -0.00511 0.00000 -0.03762 -0.03741 2.26391 A43 1.90603 -0.00242 0.00000 -0.00154 -0.00170 1.90433 A44 1.94109 0.00390 0.00000 0.03385 0.03375 1.97483 A45 1.88092 -0.00062 0.00000 -0.00864 -0.00859 1.87234 A46 1.53326 0.00301 0.00000 0.00487 0.00420 1.53746 A47 1.79118 0.00539 0.00000 0.01997 0.01982 1.81100 A48 2.30109 -0.00510 0.00000 -0.03758 -0.03737 2.26372 A49 1.90595 -0.00243 0.00000 -0.00155 -0.00170 1.90425 A50 1.94088 0.00391 0.00000 0.03389 0.03379 1.97467 A51 1.07251 -0.00009 0.00000 -0.00573 -0.00592 1.06659 A52 1.81248 -0.00011 0.00000 -0.00107 -0.00109 1.81138 A53 1.81191 -0.00010 0.00000 -0.00097 -0.00099 1.81092 A54 1.87453 0.00012 0.00000 -0.00452 -0.00452 1.87001 A55 1.87451 0.00011 0.00000 -0.00452 -0.00452 1.86999 D1 -2.95436 -0.00061 0.00000 -0.01160 -0.01131 -2.96567 D2 0.01373 -0.00297 0.00000 -0.04312 -0.04299 -0.02927 D3 0.61627 0.00369 0.00000 -0.00949 -0.00931 0.60696 D4 -2.69882 0.00133 0.00000 -0.04101 -0.04100 -2.73982 D5 -1.16014 0.00334 0.00000 0.01118 0.01149 -1.14865 D6 1.80795 0.00098 0.00000 -0.02034 -0.02020 1.78775 D7 -2.75072 -0.00349 0.00000 0.00000 -0.00001 -2.75073 D8 1.52722 -0.00320 0.00000 0.00305 0.00301 1.53023 D9 -0.58789 -0.00323 0.00000 0.01129 0.01111 -0.57678 D10 0.79596 0.00093 0.00000 0.00712 0.00714 0.80311 D11 -1.20928 0.00123 0.00000 0.01016 0.01016 -1.19912 D12 2.95880 0.00120 0.00000 0.01841 0.01826 2.97706 D13 -0.99046 0.00239 0.00000 0.01624 0.01598 -0.97448 D14 -2.99570 0.00268 0.00000 0.01928 0.01900 -2.97670 D15 1.17238 0.00266 0.00000 0.02752 0.02709 1.19947 D16 1.01678 -0.00249 0.00000 -0.01745 -0.01720 0.99959 D17 -1.31407 0.00195 0.00000 0.02335 0.02342 -1.29066 D18 3.02737 -0.00299 0.00000 -0.01345 -0.01350 3.01386 D19 -3.13492 -0.00234 0.00000 -0.02201 -0.02170 3.12657 D20 0.81741 0.00211 0.00000 0.01879 0.01891 0.83632 D21 -1.12434 -0.00283 0.00000 -0.01801 -0.01800 -1.14234 D22 -1.10288 -0.00277 0.00000 -0.01810 -0.01770 -1.12058 D23 2.84945 0.00168 0.00000 0.02270 0.02291 2.87236 D24 0.90770 -0.00326 0.00000 -0.01410 -0.01401 0.89369 D25 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D26 2.97012 -0.00234 0.00000 -0.03188 -0.03215 2.93796 D27 -2.96978 0.00234 0.00000 0.03186 0.03213 -2.93765 D28 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00018 D29 2.95416 0.00061 0.00000 0.01158 0.01129 2.96546 D30 -0.61579 -0.00370 0.00000 0.00943 0.00925 -0.60654 D31 1.15997 -0.00334 0.00000 -0.01124 -0.01155 1.14843 D32 -0.01401 0.00297 0.00000 0.04315 0.04302 0.02901 D33 2.69922 -0.00134 0.00000 0.04100 0.04098 2.74020 D34 -1.80820 -0.00098 0.00000 0.02032 0.02018 -1.78802 D35 0.58579 0.00323 0.00000 -0.01116 -0.01098 0.57482 D36 2.74848 0.00349 0.00000 0.00014 0.00015 2.74864 D37 -1.52955 0.00320 0.00000 -0.00288 -0.00285 -1.53239 D38 -2.96026 -0.00120 0.00000 -0.01830 -0.01816 -2.97842 D39 -0.79757 -0.00093 0.00000 -0.00700 -0.00702 -0.80460 D40 1.20759 -0.00122 0.00000 -0.01003 -0.01003 1.19756 D41 -1.17412 -0.00265 0.00000 -0.02734 -0.02692 -1.20103 D42 0.98858 -0.00238 0.00000 -0.01604 -0.01579 0.97279 D43 2.99373 -0.00267 0.00000 -0.01907 -0.01879 2.97495 D44 -1.01710 0.00249 0.00000 0.01743 0.01718 -0.99992 D45 1.31373 -0.00195 0.00000 -0.02333 -0.02340 1.29034 D46 -3.02764 0.00299 0.00000 0.01345 0.01350 -3.01413 D47 3.13467 0.00234 0.00000 0.02199 0.02167 -3.12684 D48 -0.81767 -0.00211 0.00000 -0.01878 -0.01891 -0.83658 D49 1.12414 0.00283 0.00000 0.01800 0.01800 1.14214 D50 1.10280 0.00276 0.00000 0.01804 0.01765 1.12045 D51 -2.84954 -0.00168 0.00000 -0.02273 -0.02293 -2.87248 D52 -0.90773 0.00326 0.00000 0.01406 0.01397 -0.89376 D53 1.72113 -0.00040 0.00000 0.02543 0.02545 1.74658 D54 -2.53298 -0.00023 0.00000 0.02019 0.02029 -2.51269 D55 -0.46406 0.00052 0.00000 0.01906 0.01932 -0.44475 D56 0.00135 0.00000 0.00000 -0.00008 -0.00008 0.00127 D57 -2.15468 0.00033 0.00000 -0.00931 -0.00947 -2.16414 D58 2.10044 -0.00001 0.00000 -0.00948 -0.00953 2.09091 D59 2.15764 -0.00034 0.00000 0.00912 0.00927 2.16691 D60 0.00161 0.00000 0.00000 -0.00011 -0.00011 0.00151 D61 -2.02646 -0.00034 0.00000 -0.00027 -0.00017 -2.02663 D62 -2.09741 0.00001 0.00000 0.00929 0.00934 -2.08807 D63 2.02975 0.00034 0.00000 0.00006 -0.00005 2.02970 D64 0.00168 0.00000 0.00000 -0.00011 -0.00011 0.00157 D65 0.50864 -0.00079 0.00000 -0.02371 -0.02384 0.48480 D66 -1.20854 -0.00071 0.00000 -0.02218 -0.02228 -1.23081 D67 -1.72220 0.00041 0.00000 -0.02541 -0.02543 -1.74763 D68 0.46285 -0.00053 0.00000 -0.01906 -0.01931 0.44354 D69 2.53179 0.00023 0.00000 -0.02019 -0.02029 2.51151 D70 -0.50826 0.00079 0.00000 0.02373 0.02386 -0.48439 D71 1.20986 0.00071 0.00000 0.02203 0.02213 1.23199 D72 -2.58743 -0.00006 0.00000 -0.00310 -0.00320 -2.59063 D73 2.58756 0.00006 0.00000 0.00318 0.00328 2.59084 D74 -0.45624 -0.00257 0.00000 -0.01368 -0.01383 -0.47007 D75 -1.56444 -0.00245 0.00000 -0.00741 -0.00736 -1.57179 D76 1.56463 0.00246 0.00000 0.00749 0.00744 1.57208 D77 0.45644 0.00258 0.00000 0.01377 0.01392 0.47036 D78 1.98689 0.00038 0.00000 -0.00159 -0.00168 1.98521 D79 -2.08556 -0.00575 0.00000 -0.05532 -0.05564 -2.14119 D80 -0.05714 -0.00152 0.00000 -0.02046 -0.02050 -0.07764 D81 -1.98693 -0.00037 0.00000 0.00158 0.00168 -1.98525 D82 2.08555 0.00575 0.00000 0.05532 0.05564 2.14119 D83 0.05710 0.00152 0.00000 0.02046 0.02050 0.07760 D84 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D85 1.80726 0.00097 0.00000 -0.02205 -0.02174 1.78553 D86 -1.93318 -0.00479 0.00000 -0.01816 -0.01791 -1.95109 D87 -1.80602 -0.00098 0.00000 0.02187 0.02156 -1.78446 D88 0.00103 -0.00001 0.00000 -0.00019 -0.00019 0.00084 D89 2.54378 -0.00577 0.00000 0.00369 0.00363 2.54741 D90 1.93333 0.00479 0.00000 0.01818 0.01793 1.95126 D91 -2.54280 0.00576 0.00000 -0.00388 -0.00382 -2.54663 D92 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D93 1.95616 0.00008 0.00000 -0.01350 -0.01347 1.94269 D94 -0.03606 -0.00082 0.00000 -0.01265 -0.01256 -0.04862 D95 -2.71127 0.00651 0.00000 0.00820 0.00846 -2.70281 D96 -1.95622 -0.00010 0.00000 0.01342 0.01339 -1.94283 D97 0.03615 0.00082 0.00000 0.01265 0.01256 0.04871 D98 2.71050 -0.00651 0.00000 -0.00809 -0.00834 2.70215 Item Value Threshold Converged? Maximum Force 0.015342 0.000450 NO RMS Force 0.003647 0.000300 NO Maximum Displacement 0.121801 0.001800 NO RMS Displacement 0.031927 0.001200 NO Predicted change in Energy=-4.927599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135245 -1.360113 0.107413 2 6 0 -2.072462 -0.702218 -0.678168 3 6 0 -2.072338 0.702952 -0.677725 4 6 0 -1.134958 1.360300 0.108087 5 1 0 -0.999327 -2.435916 0.005589 6 1 0 -2.656611 -1.245777 -1.416690 7 1 0 -2.656531 1.247065 -1.415812 8 1 0 -0.998846 2.436118 0.006672 9 6 0 -0.710547 -0.776201 1.435794 10 1 0 0.274627 -1.171040 1.725231 11 1 0 -1.414368 -1.141756 2.201528 12 6 0 -0.709424 0.775711 1.435871 13 1 0 0.276758 1.169129 1.723864 14 1 0 -1.411498 1.142257 2.202725 15 6 0 2.384028 -0.000190 0.350436 16 6 0 0.689565 0.695933 -1.003418 17 6 0 0.689390 -0.695915 -1.003461 18 1 0 2.236782 -0.000211 1.437321 19 1 0 0.419042 1.383109 -1.785159 20 1 0 0.419304 -1.382831 -1.785615 21 1 0 3.445262 -0.000236 0.067150 22 8 0 1.746603 -1.153808 -0.210736 23 8 0 1.746776 1.153602 -0.210658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388647 0.000000 3 C 2.398088 1.405170 0.000000 4 C 2.720413 2.398143 1.388627 0.000000 5 H 1.089125 2.150547 3.386852 3.800021 0.000000 6 H 2.156506 1.087246 2.164485 3.381126 2.487146 7 H 3.381110 2.164477 1.087251 2.156450 4.281478 8 H 3.800017 3.386858 2.150499 1.089127 4.872035 9 C 1.511925 2.515775 2.917076 2.550994 2.209873 10 H 2.154257 3.391895 3.846335 3.318098 2.485969 11 H 2.123890 2.986458 3.482236 3.274271 2.582491 12 C 2.551053 2.917414 2.515971 1.511897 3.527648 13 H 3.317187 3.845845 3.391637 2.154118 4.192519 14 H 3.275440 3.484035 2.987756 2.124035 4.219078 15 C 3.780705 4.627220 4.627172 3.780599 4.183153 16 C 2.964996 3.112781 2.781048 2.237345 3.698504 17 C 2.237072 2.780950 3.112889 2.965099 2.626319 18 H 3.871505 4.851565 4.851430 3.871238 4.295919 19 H 3.677350 3.432435 2.809981 2.449453 4.450113 20 H 2.449631 2.810439 3.433102 3.677854 2.515932 21 H 4.778277 5.611912 5.611882 4.778196 5.068600 22 O 2.906686 3.873974 4.271995 3.837418 3.038212 23 O 3.837444 4.271910 3.873870 2.906668 4.524654 6 7 8 9 10 6 H 0.000000 7 H 2.492842 0.000000 8 H 4.281413 2.487012 0.000000 9 C 3.484872 4.001515 3.527677 0.000000 10 H 4.297606 4.930018 4.193659 1.100109 0.000000 11 H 3.826943 4.509389 4.217966 1.102426 1.755113 12 C 4.001882 3.485039 2.209825 1.551913 2.200439 13 H 4.929453 4.297421 2.486198 2.200469 2.340170 14 H 4.511450 3.828172 2.582055 2.181742 2.902131 15 C 5.484730 5.484753 4.183014 3.369954 2.776783 16 C 3.890749 3.416164 2.626644 3.174468 3.332160 17 C 3.415967 3.891066 3.698668 2.813581 2.800631 18 H 5.800182 5.800050 4.295550 3.047771 2.302995 19 H 4.062814 3.100657 2.515927 4.038952 4.343659 20 H 3.100990 4.063726 4.450598 3.467282 3.520203 21 H 6.402032 6.402095 5.068489 4.443654 3.764697 22 O 4.566298 5.157905 4.524635 2.981817 2.432073 23 O 5.157650 4.566207 3.038177 3.531768 3.364351 11 12 13 14 15 11 H 0.000000 12 C 2.181710 0.000000 13 H 2.903146 1.100124 0.000000 14 H 2.284015 1.102419 1.755061 0.000000 15 C 4.376931 3.368923 2.773841 4.375178 0.000000 16 C 4.251507 2.813124 2.798641 3.859148 2.277875 17 C 3.859602 3.173753 3.329708 4.251146 2.277908 18 H 3.901030 3.046669 2.300251 3.898849 1.096814 19 H 5.062609 3.466612 3.518419 4.394554 3.214880 20 H 4.395200 4.038726 4.341574 5.063079 3.214740 21 H 5.429055 4.442624 3.761852 5.427162 1.098394 22 O 3.976292 3.530783 3.361421 4.590240 1.432500 23 O 4.591312 2.981071 2.429726 3.974826 1.432534 16 17 18 19 20 16 C 0.000000 17 C 1.391848 0.000000 18 H 2.972492 2.972515 0.000000 19 H 1.075413 2.237517 3.949953 0.000000 20 H 2.237439 1.075437 3.949960 2.765941 0.000000 21 H 3.037208 3.037270 1.826963 3.808241 3.807983 22 O 2.273151 1.398491 2.070544 3.267595 2.072298 23 O 1.398437 2.273173 2.070562 2.072343 3.267441 21 22 23 21 H 0.000000 22 O 2.072050 0.000000 23 O 2.072046 2.307410 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 -1.142114 -1.360135 0.090508 2 6 0 -2.067950 -0.702297 -0.708501 3 6 0 -2.067868 0.702873 -0.708117 4 6 0 -1.141905 1.360278 0.091068 5 1 0 -1.004720 -2.435939 -0.009304 6 1 0 -2.641403 -1.245904 -1.455326 7 1 0 -2.641397 1.246938 -1.454556 8 1 0 -1.004374 2.436095 -0.008426 9 6 0 -0.736583 -0.776155 1.424836 10 1 0 0.244336 -1.170957 1.728431 11 1 0 -1.451336 -1.141695 2.180382 12 6 0 -0.735500 0.775757 1.424861 13 1 0 0.246428 1.169212 1.726993 14 1 0 -1.448541 1.142319 2.181521 15 6 0 2.373265 -0.000113 0.384069 16 6 0 0.698434 0.695909 -0.994049 17 6 0 0.698295 -0.695939 -0.994034 18 1 0 2.210400 -0.000091 1.468724 19 1 0 0.439167 1.383045 -1.779630 20 1 0 0.439504 -1.382896 -1.779962 21 1 0 3.438464 -0.000144 0.116078 22 8 0 1.744006 -1.153770 -0.186163 23 8 0 1.744122 1.153640 -0.186183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062687 1.0592774 0.9900363 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 656.3062760745 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= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-TS-BERNY-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000023 0.006230 -0.000009 Ang= 0.71 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) = -500.486807773 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 0.008643258 0.000587802 -0.003680951 2 6 -0.008260160 0.006048665 0.001196867 3 6 -0.008277344 -0.006052025 0.001197716 4 6 0.008642465 -0.000584057 -0.003670081 5 1 -0.002391836 -0.000226255 0.000482645 6 1 0.000580274 -0.000240387 -0.001146228 7 1 0.000583453 0.000240462 -0.001146292 8 1 -0.002387805 0.000227223 0.000483368 9 6 -0.000210547 -0.002877046 0.004852527 10 1 -0.003315081 -0.000534774 -0.001806422 11 1 0.001513429 0.000578933 -0.001407273 12 6 -0.000196014 0.002877691 0.004859005 13 1 -0.003338772 0.000547150 -0.001795212 14 1 0.001501509 -0.000585904 -0.001411275 15 6 -0.007252909 -0.000002458 -0.007841703 16 6 -0.000818692 0.009558993 0.009134889 17 6 -0.000813624 -0.009565761 0.009131788 18 1 0.003959750 -0.000001219 0.000139221 19 1 0.001645129 -0.002789684 -0.004263629 20 1 0.001626893 0.002792742 -0.004247282 21 1 0.000425110 -0.000000640 0.003743697 22 8 0.004066744 0.005750599 -0.001399832 23 8 0.004074770 -0.005750051 -0.001405541 ------------------------------------------------------------------- Cartesian Forces: Max 0.009565761 RMS 0.004105394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005764634 RMS 0.001410487 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 --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08242 0.08400 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23091 0.23912 0.25534 Eigenvalues --- 0.26075 0.27577 0.28270 0.29836 0.30386 Eigenvalues --- 0.31002 0.32081 0.33289 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40714 0.40996 0.43289 Eigenvectors required to have negative eigenvalues: R4 R11 D89 D91 D98 1 -0.55592 -0.55564 -0.18268 0.18266 -0.14311 D95 R23 D87 D85 D4 1 0.14310 0.13457 -0.11437 0.11434 0.11013 RFO step: Lambda0=7.671714541D-04 Lambda=-3.69784732D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02755303 RMS(Int)= 0.00035420 Iteration 2 RMS(Cart)= 0.00034810 RMS(Int)= 0.00016705 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62416 0.00576 0.00000 -0.00476 -0.00489 2.61927 R2 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R3 2.85713 0.00125 0.00000 0.00507 0.00512 2.86224 R4 4.22745 0.00083 0.00000 0.12839 0.12852 4.35598 R5 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R6 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R7 2.62413 0.00576 0.00000 -0.00474 -0.00487 2.61926 R8 2.05461 0.00058 0.00000 0.00191 0.00191 2.05651 R9 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R10 2.85707 0.00125 0.00000 0.00510 0.00515 2.86222 R11 4.22797 0.00085 0.00000 0.12842 0.12856 4.35653 R12 2.07890 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R13 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R14 2.93269 0.00133 0.00000 0.01206 0.01198 2.94467 R15 4.35203 0.00153 0.00000 0.07315 0.07314 4.42517 R16 2.07893 -0.00230 0.00000 -0.00847 -0.00848 2.07046 R17 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R18 4.34685 0.00154 0.00000 0.07471 0.07471 4.42156 R19 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R20 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R21 2.70703 -0.00402 0.00000 -0.01495 -0.01507 2.69197 R22 2.70710 -0.00402 0.00000 -0.01497 -0.01508 2.69201 R23 2.63021 0.00241 0.00000 -0.00818 -0.00776 2.62245 R24 2.03224 0.00090 0.00000 0.00293 0.00293 2.03516 R25 2.64266 -0.00220 0.00000 -0.01144 -0.01144 2.63123 R26 2.03228 0.00090 0.00000 0.00289 0.00289 2.03517 R27 2.64276 -0.00220 0.00000 -0.01149 -0.01149 2.63128 A1 2.09360 -0.00069 0.00000 -0.01170 -0.01213 2.08147 A2 2.09862 -0.00030 0.00000 0.00099 0.00123 2.09985 A3 1.70005 0.00293 0.00000 0.02266 0.02254 1.72259 A4 2.01370 0.00020 0.00000 0.00482 0.00492 2.01862 A5 1.71637 0.00018 0.00000 0.01633 0.01656 1.73293 A6 1.66344 -0.00130 0.00000 -0.02548 -0.02544 1.63800 A7 2.06409 -0.00015 0.00000 0.00348 0.00336 2.06745 A8 2.10601 -0.00008 0.00000 -0.00659 -0.00682 2.09919 A9 2.09463 0.00001 0.00000 -0.00354 -0.00382 2.09081 A10 2.06419 -0.00015 0.00000 0.00345 0.00332 2.06751 A11 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A12 2.10594 -0.00008 0.00000 -0.00658 -0.00680 2.09914 A13 2.09354 -0.00069 0.00000 -0.01167 -0.01210 2.08145 A14 2.09895 -0.00030 0.00000 0.00089 0.00112 2.10007 A15 1.69994 0.00292 0.00000 0.02266 0.02253 1.72247 A16 2.01367 0.00020 0.00000 0.00483 0.00493 2.01860 A17 1.71645 0.00018 0.00000 0.01637 0.01660 1.73305 A18 1.66288 -0.00130 0.00000 -0.02534 -0.02530 1.63758 A19 1.92207 -0.00001 0.00000 -0.00742 -0.00717 1.91491 A20 1.87850 0.00009 0.00000 -0.00030 -0.00034 1.87816 A21 1.96758 -0.00039 0.00000 -0.00012 -0.00031 1.96727 A22 1.84416 -0.00013 0.00000 -0.00041 -0.00047 1.84369 A23 1.93719 0.00030 0.00000 0.01026 0.01012 1.94730 A24 1.90924 0.00015 0.00000 -0.00232 -0.00216 1.90708 A25 2.15032 0.00001 0.00000 0.00547 0.00529 2.15561 A26 1.96753 -0.00039 0.00000 -0.00012 -0.00030 1.96723 A27 1.92190 -0.00001 0.00000 -0.00740 -0.00715 1.91475 A28 1.87873 0.00009 0.00000 -0.00036 -0.00039 1.87834 A29 1.93721 0.00030 0.00000 0.01026 0.01012 1.94734 A30 1.90929 0.00015 0.00000 -0.00235 -0.00218 1.90711 A31 1.84407 -0.00013 0.00000 -0.00037 -0.00043 1.84364 A32 2.15248 0.00000 0.00000 0.00482 0.00464 2.15713 A33 1.96631 -0.00221 0.00000 -0.04334 -0.04331 1.92300 A34 1.90545 -0.00011 0.00000 0.01091 0.01096 1.91641 A35 1.90544 -0.00011 0.00000 0.01089 0.01094 1.91638 A36 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A37 1.90584 0.00048 0.00000 0.01021 0.01013 1.91597 A38 1.87260 0.00166 0.00000 0.00327 0.00294 1.87553 A39 1.87220 -0.00034 0.00000 -0.00652 -0.00650 1.86570 A40 1.53704 0.00145 0.00000 0.00846 0.00797 1.54501 A41 1.81079 0.00234 0.00000 0.03146 0.03139 1.84217 A42 2.26391 -0.00235 0.00000 -0.03659 -0.03641 2.22750 A43 1.90433 -0.00096 0.00000 -0.00065 -0.00089 1.90344 A44 1.97483 0.00161 0.00000 0.02144 0.02095 1.99578 A45 1.87234 -0.00032 0.00000 -0.00654 -0.00653 1.86581 A46 1.53746 0.00143 0.00000 0.00816 0.00766 1.54512 A47 1.81100 0.00234 0.00000 0.03141 0.03133 1.84233 A48 2.26372 -0.00235 0.00000 -0.03650 -0.03632 2.22740 A49 1.90425 -0.00096 0.00000 -0.00061 -0.00085 1.90340 A50 1.97467 0.00161 0.00000 0.02151 0.02103 1.99570 A51 1.06659 -0.00019 0.00000 -0.00784 -0.00792 1.05867 A52 1.81138 -0.00015 0.00000 -0.00289 -0.00288 1.80850 A53 1.81092 -0.00015 0.00000 -0.00273 -0.00272 1.80820 A54 1.87001 0.00008 0.00000 -0.00301 -0.00316 1.86684 A55 1.86999 0.00008 0.00000 -0.00300 -0.00316 1.86683 D1 -2.96567 -0.00042 0.00000 -0.02216 -0.02187 -2.98755 D2 -0.02927 -0.00160 0.00000 -0.05912 -0.05893 -0.08820 D3 0.60696 0.00163 0.00000 -0.00772 -0.00760 0.59937 D4 -2.73982 0.00045 0.00000 -0.04467 -0.04466 -2.78447 D5 -1.14865 0.00144 0.00000 0.00818 0.00829 -1.14036 D6 1.78775 0.00026 0.00000 -0.02878 -0.02877 1.75898 D7 -2.75073 -0.00157 0.00000 0.00098 0.00100 -2.74973 D8 1.53023 -0.00147 0.00000 0.00549 0.00544 1.53567 D9 -0.57678 -0.00147 0.00000 0.00867 0.00855 -0.56823 D10 0.80311 0.00059 0.00000 0.01866 0.01879 0.82190 D11 -1.19912 0.00070 0.00000 0.02317 0.02323 -1.17589 D12 2.97706 0.00069 0.00000 0.02635 0.02634 3.00339 D13 -0.97448 0.00100 0.00000 0.01222 0.01214 -0.96234 D14 -2.97670 0.00111 0.00000 0.01672 0.01658 -2.96012 D15 1.19947 0.00111 0.00000 0.01991 0.01969 1.21916 D16 0.99959 -0.00104 0.00000 -0.01176 -0.01162 0.98797 D17 -1.29066 0.00100 0.00000 0.02572 0.02577 -1.26489 D18 3.01386 -0.00118 0.00000 -0.00072 -0.00080 3.01306 D19 3.12657 -0.00097 0.00000 -0.01419 -0.01386 3.11271 D20 0.83632 0.00107 0.00000 0.02329 0.02353 0.85985 D21 -1.14234 -0.00111 0.00000 -0.00315 -0.00305 -1.14539 D22 -1.12058 -0.00101 0.00000 -0.01172 -0.01148 -1.13206 D23 2.87236 0.00103 0.00000 0.02576 0.02591 2.89827 D24 0.89369 -0.00115 0.00000 -0.00068 -0.00066 0.89303 D25 0.00014 0.00000 0.00000 -0.00001 -0.00002 0.00012 D26 2.93796 -0.00119 0.00000 -0.03714 -0.03730 2.90066 D27 -2.93765 0.00118 0.00000 0.03707 0.03723 -2.90042 D28 0.00018 0.00000 0.00000 -0.00005 -0.00005 0.00012 D29 2.96546 0.00042 0.00000 0.02220 0.02191 2.98737 D30 -0.60654 -0.00163 0.00000 0.00757 0.00745 -0.59909 D31 1.14843 -0.00144 0.00000 -0.00819 -0.00831 1.14012 D32 0.02901 0.00160 0.00000 0.05919 0.05901 0.08802 D33 2.74020 -0.00045 0.00000 0.04457 0.04455 2.78475 D34 -1.78802 -0.00026 0.00000 0.02881 0.02879 -1.75923 D35 0.57482 0.00147 0.00000 -0.00811 -0.00799 0.56682 D36 2.74864 0.00158 0.00000 -0.00040 -0.00041 2.74823 D37 -1.53239 0.00147 0.00000 -0.00487 -0.00482 -1.53721 D38 -2.97842 -0.00069 0.00000 -0.02596 -0.02595 -3.00436 D39 -0.80460 -0.00059 0.00000 -0.01824 -0.01837 -0.82296 D40 1.19756 -0.00069 0.00000 -0.02271 -0.02277 1.17479 D41 -1.20103 -0.00110 0.00000 -0.01940 -0.01918 -1.22021 D42 0.97279 -0.00100 0.00000 -0.01169 -0.01160 0.96119 D43 2.97495 -0.00111 0.00000 -0.01616 -0.01601 2.95894 D44 -0.99992 0.00105 0.00000 0.01181 0.01167 -0.98825 D45 1.29034 -0.00100 0.00000 -0.02564 -0.02569 1.26465 D46 -3.01413 0.00118 0.00000 0.00079 0.00087 -3.01326 D47 -3.12684 0.00097 0.00000 0.01420 0.01387 -3.11297 D48 -0.83658 -0.00107 0.00000 -0.02324 -0.02348 -0.86006 D49 1.14214 0.00111 0.00000 0.00318 0.00307 1.14521 D50 1.12045 0.00101 0.00000 0.01168 0.01145 1.13189 D51 -2.87248 -0.00103 0.00000 -0.02576 -0.02591 -2.89839 D52 -0.89376 0.00115 0.00000 0.00066 0.00065 -0.89311 D53 1.74658 0.00017 0.00000 0.02749 0.02753 1.77411 D54 -2.51269 0.00020 0.00000 0.02327 0.02339 -2.48931 D55 -0.44475 0.00046 0.00000 0.02566 0.02589 -0.41885 D56 0.00127 0.00000 0.00000 -0.00035 -0.00036 0.00091 D57 -2.16414 0.00007 0.00000 0.00162 0.00153 -2.16261 D58 2.09091 -0.00004 0.00000 -0.00248 -0.00253 2.08838 D59 2.16691 -0.00007 0.00000 -0.00237 -0.00228 2.16464 D60 0.00151 0.00000 0.00000 -0.00040 -0.00039 0.00112 D61 -2.02663 -0.00011 0.00000 -0.00450 -0.00445 -2.03108 D62 -2.08807 0.00004 0.00000 0.00169 0.00174 -2.08634 D63 2.02970 0.00011 0.00000 0.00367 0.00363 2.03333 D64 0.00157 0.00000 0.00000 -0.00044 -0.00044 0.00113 D65 0.48480 -0.00060 0.00000 -0.03159 -0.03158 0.45322 D66 -1.23081 -0.00048 0.00000 -0.02864 -0.02864 -1.25945 D67 -1.74763 -0.00017 0.00000 -0.02731 -0.02734 -1.77497 D68 0.44354 -0.00046 0.00000 -0.02545 -0.02567 0.41786 D69 2.51151 -0.00020 0.00000 -0.02306 -0.02317 2.48834 D70 -0.48439 0.00060 0.00000 0.03154 0.03153 -0.45287 D71 1.23199 0.00047 0.00000 0.02832 0.02832 1.26031 D72 -2.59063 -0.00012 0.00000 -0.00450 -0.00453 -2.59516 D73 2.59084 0.00012 0.00000 0.00450 0.00454 2.59537 D74 -0.47007 -0.00105 0.00000 -0.01266 -0.01270 -0.48278 D75 -1.57179 -0.00081 0.00000 -0.00366 -0.00364 -1.57543 D76 1.57208 0.00082 0.00000 0.00364 0.00361 1.57569 D77 0.47036 0.00106 0.00000 0.01264 0.01268 0.48304 D78 1.98521 -0.00028 0.00000 -0.02242 -0.02244 1.96277 D79 -2.14119 -0.00278 0.00000 -0.06256 -0.06262 -2.20381 D80 -0.07764 -0.00102 0.00000 -0.04308 -0.04325 -0.12089 D81 -1.98525 0.00028 0.00000 0.02242 0.02244 -1.96282 D82 2.14119 0.00278 0.00000 0.06255 0.06261 2.20380 D83 0.07760 0.00102 0.00000 0.04309 0.04326 0.12086 D84 0.00022 0.00000 0.00000 -0.00004 -0.00004 0.00019 D85 1.78553 0.00052 0.00000 -0.01289 -0.01286 1.77267 D86 -1.95109 -0.00210 0.00000 -0.03290 -0.03272 -1.98381 D87 -1.78446 -0.00053 0.00000 0.01241 0.01237 -1.77209 D88 0.00084 -0.00001 0.00000 -0.00045 -0.00045 0.00039 D89 2.54741 -0.00263 0.00000 -0.02046 -0.02032 2.52709 D90 1.95126 0.00210 0.00000 0.03289 0.03271 1.98396 D91 -2.54663 0.00262 0.00000 0.02003 0.01989 -2.52674 D92 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D93 1.94269 -0.00021 0.00000 -0.01920 -0.01912 1.92357 D94 -0.04862 -0.00057 0.00000 -0.02688 -0.02689 -0.07551 D95 -2.70281 0.00289 0.00000 0.01016 0.01068 -2.69213 D96 -1.94283 0.00020 0.00000 0.01921 0.01913 -1.92370 D97 0.04871 0.00057 0.00000 0.02685 0.02686 0.07557 D98 2.70215 -0.00289 0.00000 -0.00982 -0.01034 2.69181 Item Value Threshold Converged? Maximum Force 0.005765 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.117916 0.001800 NO RMS Displacement 0.027511 0.001200 NO Predicted change in Energy=-1.628922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170126 -1.363865 0.114682 2 6 0 -2.111586 -0.703125 -0.658778 3 6 0 -2.111468 0.703929 -0.658365 4 6 0 -1.169841 1.364135 0.115332 5 1 0 -1.061726 -2.442863 0.014833 6 1 0 -2.677066 -1.243600 -1.415365 7 1 0 -2.676954 1.244934 -1.414571 8 1 0 -1.061230 2.443155 0.015920 9 6 0 -0.721635 -0.779333 1.438047 10 1 0 0.261102 -1.182732 1.706223 11 1 0 -1.411875 -1.141629 2.212508 12 6 0 -0.720783 0.778922 1.438188 13 1 0 0.262681 1.181233 1.705337 14 1 0 -1.409742 1.141858 2.213487 15 6 0 2.415243 -0.000276 0.342110 16 6 0 0.731557 0.693868 -1.002788 17 6 0 0.731362 -0.693875 -1.002846 18 1 0 2.263282 -0.000294 1.429320 19 1 0 0.455192 1.351437 -1.809678 20 1 0 0.455106 -1.351213 -1.809971 21 1 0 3.488899 -0.000377 0.109523 22 8 0 1.797667 -1.148681 -0.231512 23 8 0 1.797924 1.148355 -0.231400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386060 0.000000 3 C 2.399895 1.407055 0.000000 4 C 2.728000 2.399937 1.386053 0.000000 5 H 1.089017 2.140711 3.384886 3.809859 0.000000 6 H 2.150901 1.088258 2.164675 3.378616 2.468405 7 H 3.378605 2.164671 1.088259 2.150861 4.272236 8 H 3.809857 3.384899 2.140693 1.089019 4.886018 9 C 1.514635 2.516832 2.920042 2.558304 2.215521 10 H 2.148075 3.384213 3.844458 3.326419 2.489699 11 H 2.123372 2.987669 3.483881 3.276520 2.577904 12 C 2.558342 2.920285 2.516975 1.514620 3.538655 13 H 3.325755 3.844085 3.384005 2.147949 4.212592 14 H 3.277353 3.485176 2.988601 2.123490 4.219647 15 C 3.842651 4.689131 4.689133 3.842638 4.261766 16 C 3.016521 3.186439 2.863829 2.305377 3.753730 17 C 2.305084 2.863708 3.186567 3.016671 2.703663 18 H 3.921211 4.898326 4.898245 3.921041 4.361490 19 H 3.703739 3.483410 2.886612 2.519238 4.475108 20 H 2.519093 2.886723 3.483835 3.704101 2.611970 21 H 4.854446 5.696452 5.696473 4.854460 5.165548 22 O 2.995656 3.957693 4.346919 3.903928 3.148288 23 O 3.903889 4.346827 3.957671 2.995733 4.597290 6 7 8 9 10 6 H 0.000000 7 H 2.488534 0.000000 8 H 4.272196 2.468320 0.000000 9 C 3.490160 4.007288 3.538671 0.000000 10 H 4.287289 4.925961 4.213400 1.095637 0.000000 11 H 3.843510 4.522368 4.218841 1.098854 1.748389 12 C 4.007544 3.490273 2.215496 1.558255 2.209983 13 H 4.925516 4.287113 2.489842 2.210009 2.363966 14 H 4.523835 3.844380 2.577621 2.183065 2.907362 15 C 5.528669 5.528738 4.261762 3.412918 2.810575 16 C 3.942425 3.477238 2.704044 3.199962 3.328918 17 C 3.477032 3.942730 3.753962 2.841912 2.792702 18 H 5.834817 5.834745 4.361253 3.084917 2.341701 19 H 4.086654 3.158764 2.612315 4.058672 4.338347 20 H 3.158766 4.087312 4.475531 3.501626 3.525570 21 H 6.472250 6.472357 5.165587 4.483341 3.790263 22 O 4.629661 5.210687 4.597369 3.044787 2.473259 23 O 5.210448 4.629661 3.148402 3.584859 3.398555 11 12 13 14 15 11 H 0.000000 12 C 2.183047 0.000000 13 H 2.908100 1.095638 0.000000 14 H 2.283488 1.098852 1.748361 0.000000 15 C 4.409978 3.412212 2.808536 4.408745 0.000000 16 C 4.278022 2.841634 2.791292 3.889766 2.263931 17 C 3.890045 3.199454 3.327154 4.277738 2.263944 18 H 3.927188 3.084137 2.339786 3.925626 1.097779 19 H 5.087170 3.501332 3.524395 4.439342 3.209224 20 H 4.439581 4.058414 4.336785 5.087364 3.209146 21 H 5.453676 4.482642 3.788312 5.452344 1.098560 22 O 4.034159 3.584151 3.396479 4.638110 1.424527 23 O 4.638914 3.044321 2.471640 4.033192 1.424552 16 17 18 19 20 16 C 0.000000 17 C 1.387743 0.000000 18 H 2.956889 2.956902 0.000000 19 H 1.076962 2.215976 3.948098 0.000000 20 H 2.215925 1.076968 3.948099 2.702650 0.000000 21 H 3.053219 3.053246 1.801111 3.835898 3.835767 22 O 2.264165 1.392412 2.072186 3.247067 2.082071 23 O 1.392386 2.264177 2.072184 2.082099 3.246981 21 22 23 21 H 0.000000 22 O 2.072479 0.000000 23 O 2.072489 2.297036 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 -1.183546 -1.363946 0.082399 2 6 0 -2.103557 -0.703368 -0.716588 3 6 0 -2.103563 0.703687 -0.716326 4 6 0 -1.183499 1.364054 0.082760 5 1 0 -1.072369 -2.442946 -0.014331 6 1 0 -2.648093 -1.243970 -1.488297 7 1 0 -2.648203 1.244563 -1.487771 8 1 0 -1.072297 2.443072 -0.013763 9 6 0 -0.771458 -0.779235 1.417470 10 1 0 0.203610 -1.182524 1.712463 11 1 0 -1.482588 -1.141507 2.172806 12 6 0 -0.770735 0.779019 1.417464 13 1 0 0.205022 1.181441 1.711363 14 1 0 -1.480667 1.141981 2.173594 15 6 0 2.394153 -0.000033 0.407637 16 6 0 0.747817 0.693826 -0.982875 17 6 0 0.747736 -0.693917 -0.982787 18 1 0 2.212519 0.000052 1.490285 19 1 0 0.493567 1.351286 -1.797092 20 1 0 0.493708 -1.351364 -1.797093 21 1 0 3.473768 -0.000070 0.204496 22 8 0 1.792587 -1.148551 -0.182533 23 8 0 1.792656 1.148485 -0.182665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097466 1.0248147 0.9594017 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 652.1190040140 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= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-TS-BERNY-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000033 0.005299 -0.000022 Ang= 0.61 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) = -500.488546106 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 0.000990086 -0.000060746 -0.000515616 2 6 -0.001321639 0.000251495 -0.000001226 3 6 -0.001324873 -0.000250397 0.000000446 4 6 0.000988495 0.000057762 -0.000512677 5 1 -0.000297896 -0.000082154 0.000329421 6 1 -0.000001803 0.000008901 -0.000053422 7 1 -0.000000894 -0.000008991 -0.000054217 8 1 -0.000295601 0.000081632 0.000328820 9 6 -0.000470286 0.000037667 0.000448048 10 1 -0.000228907 -0.000221422 -0.000416132 11 1 0.000007077 0.000011976 0.000043459 12 6 -0.000470680 -0.000035355 0.000447901 13 1 -0.000237456 0.000226596 -0.000405928 14 1 0.000002676 -0.000013556 0.000040005 15 6 0.000131743 0.000000353 -0.000642283 16 6 -0.000532397 0.001380739 0.001110394 17 6 -0.000533428 -0.001379372 0.001110918 18 1 0.000256047 -0.000002163 0.000346475 19 1 0.000292717 -0.000357658 -0.000553703 20 1 0.000287612 0.000357044 -0.000551815 21 1 0.000049796 0.000000293 0.000216328 22 8 0.001353082 0.000040154 -0.000356105 23 8 0.001356529 -0.000042798 -0.000359093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380739 RMS 0.000543806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013963 RMS 0.000249462 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 --- -0.04112 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03108 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06221 0.06463 Eigenvalues --- 0.08233 0.08348 0.08869 0.09355 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23044 0.23905 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33290 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40706 0.40978 0.43200 Eigenvectors required to have negative eigenvalues: R4 R11 D89 D91 D95 1 0.55817 0.55801 0.18003 -0.17996 -0.14545 D98 R23 D87 D85 D3 1 0.14540 -0.13257 0.11202 -0.11193 -0.10535 RFO step: Lambda0=3.099797587D-06 Lambda=-2.24958283D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00859156 RMS(Int)= 0.00007693 Iteration 2 RMS(Cart)= 0.00006887 RMS(Int)= 0.00004365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 0.00101 0.00000 0.00042 0.00042 2.61969 R2 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R3 2.86224 0.00009 0.00000 0.00070 0.00066 2.86291 R4 4.35598 0.00064 0.00000 0.02435 0.02437 4.38035 R5 2.65895 -0.00008 0.00000 0.00189 0.00189 2.66084 R6 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R7 2.61926 0.00101 0.00000 0.00051 0.00051 2.61977 R8 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86222 0.00009 0.00000 0.00078 0.00075 2.86297 R11 4.35653 0.00065 0.00000 0.02254 0.02256 4.37909 R12 2.07045 0.00016 0.00000 -0.00018 -0.00023 2.07022 R13 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R14 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R15 4.42517 0.00052 0.00000 -0.00165 -0.00167 4.42351 R16 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07020 R17 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R18 4.42156 0.00052 0.00000 0.00147 0.00146 4.42301 R19 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R20 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R21 2.69197 -0.00013 0.00000 0.00084 0.00080 2.69277 R22 2.69201 -0.00013 0.00000 0.00076 0.00072 2.69274 R23 2.62245 0.00089 0.00000 0.00197 0.00206 2.62451 R24 2.03516 0.00012 0.00000 0.00060 0.00060 2.03577 R25 2.63123 0.00053 0.00000 0.00114 0.00120 2.63243 R26 2.03517 0.00012 0.00000 0.00056 0.00056 2.03573 R27 2.63128 0.00053 0.00000 0.00093 0.00100 2.63227 A1 2.08147 -0.00005 0.00000 -0.00065 -0.00069 2.08078 A2 2.09985 -0.00011 0.00000 -0.00045 -0.00045 2.09940 A3 1.72259 0.00058 0.00000 0.00422 0.00424 1.72683 A4 2.01862 0.00000 0.00000 -0.00180 -0.00179 2.01683 A5 1.73293 0.00002 0.00000 0.00633 0.00632 1.73925 A6 1.63800 -0.00025 0.00000 -0.00395 -0.00396 1.63404 A7 2.06745 -0.00010 0.00000 0.00034 0.00034 2.06779 A8 2.09919 0.00008 0.00000 0.00005 0.00005 2.09924 A9 2.09081 0.00001 0.00000 -0.00066 -0.00066 2.09015 A10 2.06751 -0.00010 0.00000 0.00018 0.00018 2.06769 A11 2.09080 0.00001 0.00000 -0.00063 -0.00063 2.09017 A12 2.09914 0.00008 0.00000 0.00014 0.00014 2.09928 A13 2.08145 -0.00005 0.00000 -0.00067 -0.00071 2.08074 A14 2.10007 -0.00011 0.00000 -0.00078 -0.00078 2.09929 A15 1.72247 0.00058 0.00000 0.00460 0.00462 1.72709 A16 2.01860 0.00000 0.00000 -0.00186 -0.00185 2.01675 A17 1.73305 0.00002 0.00000 0.00628 0.00627 1.73932 A18 1.63758 -0.00025 0.00000 -0.00332 -0.00334 1.63424 A19 1.91491 0.00000 0.00000 -0.00498 -0.00501 1.90990 A20 1.87816 -0.00003 0.00000 0.00170 0.00171 1.87988 A21 1.96727 0.00007 0.00000 0.00047 0.00048 1.96774 A22 1.84369 0.00003 0.00000 0.00023 0.00024 1.84392 A23 1.94730 -0.00006 0.00000 0.00255 0.00255 1.94986 A24 1.90708 0.00000 0.00000 0.00005 0.00003 1.90712 A25 2.15561 0.00021 0.00000 -0.00090 -0.00093 2.15469 A26 1.96723 0.00007 0.00000 0.00052 0.00053 1.96777 A27 1.91475 0.00000 0.00000 -0.00489 -0.00492 1.90983 A28 1.87834 -0.00003 0.00000 0.00149 0.00150 1.87984 A29 1.94734 -0.00006 0.00000 0.00252 0.00253 1.94987 A30 1.90711 0.00000 0.00000 0.00003 0.00001 1.90712 A31 1.84364 0.00003 0.00000 0.00033 0.00034 1.84398 A32 2.15713 0.00021 0.00000 -0.00226 -0.00229 2.15484 A33 1.92300 0.00018 0.00000 -0.00304 -0.00311 1.91990 A34 1.91641 -0.00023 0.00000 0.00256 0.00268 1.91909 A35 1.91638 -0.00023 0.00000 0.00264 0.00275 1.91912 A36 1.91598 -0.00005 0.00000 -0.00025 -0.00022 1.91577 A37 1.91597 -0.00005 0.00000 -0.00018 -0.00015 1.91582 A38 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87363 A39 1.86570 -0.00011 0.00000 -0.00123 -0.00124 1.86446 A40 1.54501 0.00016 0.00000 0.00027 0.00023 1.54524 A41 1.84217 0.00054 0.00000 0.01961 0.01964 1.86182 A42 2.22750 -0.00024 0.00000 -0.00812 -0.00812 2.21938 A43 1.90344 -0.00017 0.00000 -0.00090 -0.00101 1.90242 A44 1.99578 0.00010 0.00000 -0.00089 -0.00096 1.99482 A45 1.86581 -0.00010 0.00000 -0.00166 -0.00166 1.86415 A46 1.54512 0.00015 0.00000 -0.00033 -0.00037 1.54476 A47 1.84233 0.00054 0.00000 0.01946 0.01950 1.86183 A48 2.22740 -0.00024 0.00000 -0.00780 -0.00780 2.21960 A49 1.90340 -0.00017 0.00000 -0.00071 -0.00082 1.90257 A50 1.99570 0.00010 0.00000 -0.00070 -0.00075 1.99494 A51 1.05867 -0.00018 0.00000 0.00264 0.00263 1.06130 A52 1.80850 0.00013 0.00000 0.01419 0.01415 1.82266 A53 1.80820 0.00013 0.00000 0.01443 0.01439 1.82259 A54 1.86684 -0.00004 0.00000 -0.00117 -0.00139 1.86545 A55 1.86683 -0.00004 0.00000 -0.00113 -0.00135 1.86547 D1 -2.98755 -0.00015 0.00000 -0.00856 -0.00855 -2.99610 D2 -0.08820 -0.00025 0.00000 -0.00988 -0.00988 -0.09808 D3 0.59937 0.00025 0.00000 -0.00077 -0.00078 0.59859 D4 -2.78447 0.00015 0.00000 -0.00210 -0.00210 -2.78658 D5 -1.14036 0.00022 0.00000 0.00141 0.00142 -1.13895 D6 1.75898 0.00012 0.00000 0.00008 0.00009 1.75907 D7 -2.74973 -0.00025 0.00000 0.00135 0.00136 -2.74837 D8 1.53567 -0.00027 0.00000 0.00272 0.00272 1.53839 D9 -0.56823 -0.00029 0.00000 0.00122 0.00123 -0.56700 D10 0.82190 0.00014 0.00000 0.00860 0.00861 0.83050 D11 -1.17589 0.00013 0.00000 0.00997 0.00997 -1.16592 D12 3.00339 0.00011 0.00000 0.00848 0.00848 3.01187 D13 -0.96234 0.00025 0.00000 0.00380 0.00382 -0.95852 D14 -2.96012 0.00023 0.00000 0.00517 0.00518 -2.95494 D15 1.21916 0.00022 0.00000 0.00368 0.00369 1.22285 D16 0.98797 -0.00011 0.00000 -0.00170 -0.00170 0.98628 D17 -1.26489 0.00010 0.00000 0.00710 0.00710 -1.25779 D18 3.01306 -0.00010 0.00000 0.00596 0.00594 3.01900 D19 3.11271 0.00001 0.00000 0.00061 0.00063 3.11334 D20 0.85985 0.00023 0.00000 0.00940 0.00943 0.86928 D21 -1.14539 0.00002 0.00000 0.00826 0.00827 -1.13712 D22 -1.13206 -0.00004 0.00000 -0.00109 -0.00108 -1.13314 D23 2.89827 0.00017 0.00000 0.00770 0.00772 2.90598 D24 0.89303 -0.00003 0.00000 0.00656 0.00656 0.89959 D25 0.00012 0.00000 0.00000 0.00011 0.00011 0.00023 D26 2.90066 -0.00009 0.00000 -0.00129 -0.00129 2.89937 D27 -2.90042 0.00009 0.00000 0.00133 0.00133 -2.89909 D28 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00005 D29 2.98737 0.00015 0.00000 0.00894 0.00894 2.99631 D30 -0.59909 -0.00025 0.00000 0.00010 0.00011 -0.59898 D31 1.14012 -0.00022 0.00000 -0.00119 -0.00120 1.13892 D32 0.08802 0.00025 0.00000 0.01045 0.01045 0.09847 D33 2.78475 -0.00015 0.00000 0.00161 0.00162 2.78637 D34 -1.75923 -0.00012 0.00000 0.00032 0.00031 -1.75891 D35 0.56682 0.00029 0.00000 0.00049 0.00049 0.56732 D36 2.74823 0.00026 0.00000 0.00045 0.00044 2.74867 D37 -1.53721 0.00027 0.00000 -0.00087 -0.00087 -1.53808 D38 -3.00436 -0.00011 0.00000 -0.00776 -0.00776 -3.01213 D39 -0.82296 -0.00014 0.00000 -0.00781 -0.00781 -0.83078 D40 1.17479 -0.00012 0.00000 -0.00913 -0.00912 1.16566 D41 -1.22021 -0.00022 0.00000 -0.00272 -0.00273 -1.22294 D42 0.96119 -0.00025 0.00000 -0.00276 -0.00278 0.95841 D43 2.95894 -0.00023 0.00000 -0.00408 -0.00409 2.95485 D44 -0.98825 0.00011 0.00000 0.00188 0.00188 -0.98637 D45 1.26465 -0.00010 0.00000 -0.00695 -0.00695 1.25770 D46 -3.01326 0.00010 0.00000 -0.00582 -0.00580 -3.01907 D47 -3.11297 -0.00001 0.00000 -0.00050 -0.00051 -3.11348 D48 -0.86006 -0.00022 0.00000 -0.00933 -0.00935 -0.86941 D49 1.14521 -0.00002 0.00000 -0.00820 -0.00820 1.13701 D50 1.13189 0.00004 0.00000 0.00114 0.00113 1.13303 D51 -2.89839 -0.00017 0.00000 -0.00769 -0.00771 -2.90609 D52 -0.89311 0.00003 0.00000 -0.00656 -0.00656 -0.89967 D53 1.77411 0.00016 0.00000 0.00546 0.00542 1.77953 D54 -2.48931 0.00013 0.00000 0.00515 0.00513 -2.48417 D55 -0.41885 0.00011 0.00000 0.00671 0.00669 -0.41217 D56 0.00091 0.00000 0.00000 -0.00104 -0.00104 -0.00013 D57 -2.16261 0.00000 0.00000 0.00308 0.00311 -2.15950 D58 2.08838 0.00000 0.00000 0.00119 0.00120 2.08958 D59 2.16464 0.00000 0.00000 -0.00532 -0.00534 2.15929 D60 0.00112 0.00000 0.00000 -0.00119 -0.00119 -0.00007 D61 -2.03108 0.00000 0.00000 -0.00309 -0.00310 -2.03418 D62 -2.08634 0.00000 0.00000 -0.00351 -0.00353 -2.08986 D63 2.03333 0.00000 0.00000 0.00061 0.00063 2.03396 D64 0.00113 0.00000 0.00000 -0.00129 -0.00129 -0.00015 D65 0.45322 -0.00014 0.00000 -0.00703 -0.00701 0.44621 D66 -1.25945 -0.00019 0.00000 -0.01662 -0.01663 -1.27608 D67 -1.77497 -0.00015 0.00000 -0.00438 -0.00435 -1.77932 D68 0.41786 -0.00011 0.00000 -0.00551 -0.00549 0.41238 D69 2.48834 -0.00013 0.00000 -0.00393 -0.00391 2.48443 D70 -0.45287 0.00014 0.00000 0.00658 0.00655 -0.44632 D71 1.26031 0.00019 0.00000 0.01576 0.01578 1.27609 D72 -2.59516 -0.00007 0.00000 0.00337 0.00344 -2.59172 D73 2.59537 0.00007 0.00000 -0.00358 -0.00365 2.59172 D74 -0.48278 -0.00017 0.00000 0.00276 0.00290 -0.47988 D75 -1.57543 -0.00002 0.00000 -0.00419 -0.00419 -1.57962 D76 1.57569 0.00002 0.00000 0.00385 0.00385 1.57953 D77 0.48304 0.00017 0.00000 -0.00310 -0.00324 0.47980 D78 1.96277 -0.00043 0.00000 -0.03483 -0.03479 1.92798 D79 -2.20381 -0.00038 0.00000 -0.03713 -0.03707 -2.24089 D80 -0.12089 -0.00025 0.00000 -0.03847 -0.03849 -0.15938 D81 -1.96282 0.00043 0.00000 0.03497 0.03493 -1.92788 D82 2.20380 0.00038 0.00000 0.03718 0.03712 2.24092 D83 0.12086 0.00025 0.00000 0.03856 0.03858 0.15945 D84 0.00019 0.00000 0.00000 -0.00015 -0.00015 0.00004 D85 1.77267 0.00001 0.00000 -0.00564 -0.00565 1.76702 D86 -1.98381 -0.00049 0.00000 -0.02159 -0.02160 -2.00542 D87 -1.77209 -0.00001 0.00000 0.00434 0.00435 -1.76774 D88 0.00039 0.00000 0.00000 -0.00116 -0.00115 -0.00076 D89 2.52709 -0.00050 0.00000 -0.01711 -0.01710 2.50999 D90 1.98396 0.00049 0.00000 0.02159 0.02160 2.00557 D91 -2.52674 0.00050 0.00000 0.01610 0.01610 -2.51064 D92 -0.00004 0.00000 0.00000 0.00015 0.00015 0.00011 D93 1.92357 -0.00006 0.00000 -0.01609 -0.01603 1.90753 D94 -0.07551 -0.00013 0.00000 -0.02418 -0.02419 -0.09970 D95 -2.69213 0.00041 0.00000 -0.00662 -0.00659 -2.69872 D96 -1.92370 0.00006 0.00000 0.01632 0.01627 -1.90743 D97 0.07557 0.00013 0.00000 0.02394 0.02395 0.09953 D98 2.69181 -0.00041 0.00000 0.00755 0.00751 2.69933 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043465 0.001800 NO RMS Displacement 0.008578 0.001200 NO Predicted change in Energy=-1.128138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177042 -1.364834 0.116343 2 6 0 -2.119159 -0.703573 -0.656264 3 6 0 -2.118876 0.704480 -0.656052 4 6 0 -1.176240 1.365034 0.116600 5 1 0 -1.075230 -2.444990 0.021636 6 1 0 -2.684764 -1.243498 -1.413233 7 1 0 -2.684297 1.244874 -1.412817 8 1 0 -1.074107 2.445204 0.022368 9 6 0 -0.726598 -0.779401 1.439050 10 1 0 0.256724 -1.185051 1.701110 11 1 0 -1.413584 -1.141998 2.216354 12 6 0 -0.726237 0.779025 1.439238 13 1 0 0.257241 1.184165 1.701464 14 1 0 -1.413170 1.141755 2.216519 15 6 0 2.426965 -0.000352 0.339107 16 6 0 0.739976 0.694496 -1.000742 17 6 0 0.739963 -0.694334 -1.001050 18 1 0 2.256720 -0.000580 1.424563 19 1 0 0.461084 1.345417 -1.812564 20 1 0 0.460493 -1.345068 -1.812799 21 1 0 3.504560 -0.000444 0.127921 22 8 0 1.820668 -1.148226 -0.248496 23 8 0 1.820893 1.147861 -0.248022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386281 0.000000 3 C 2.401189 1.408054 0.000000 4 C 2.729868 2.401157 1.386321 0.000000 5 H 1.089070 2.140530 3.386388 3.812546 0.000000 6 H 2.151175 1.088315 2.165219 3.379419 2.468407 7 H 3.379457 2.165226 1.088311 2.151231 4.273389 8 H 3.812587 3.386367 2.140542 1.089073 4.890195 9 C 1.514986 2.517006 2.920581 2.559229 2.214677 10 H 2.144642 3.381399 3.843178 3.326709 2.486399 11 H 2.125007 2.990316 3.486780 3.278797 2.574696 12 C 2.559181 2.920524 2.516990 1.515018 3.539162 13 H 3.326736 3.843139 3.381407 2.144615 4.215219 14 H 3.278640 3.486623 2.990132 2.125005 4.218584 15 C 3.860090 4.706647 4.706570 3.859646 4.282804 16 C 3.027156 3.201237 2.879573 2.317316 3.767838 17 C 2.317982 2.879851 3.201353 3.026874 2.721324 18 H 3.919611 4.896158 4.896112 3.919296 4.364085 19 H 3.708045 3.491854 2.899054 2.530393 4.482381 20 H 2.530514 2.898913 3.491684 3.707577 2.633140 21 H 4.876380 5.721499 5.721412 4.875914 5.192454 22 O 3.027588 3.985753 4.372485 3.928259 3.184461 23 O 3.928614 4.372469 3.985581 3.027031 4.622643 6 7 8 9 10 6 H 0.000000 7 H 2.488372 0.000000 8 H 4.273370 2.468454 0.000000 9 C 3.490748 4.007920 3.539185 0.000000 10 H 4.284262 4.924499 4.215215 1.095514 0.000000 11 H 3.847091 4.525788 4.218630 1.098922 1.748503 12 C 4.007870 3.490736 2.214653 1.558426 2.211874 13 H 4.924458 4.284283 2.486377 2.211875 2.369216 14 H 4.525647 3.846879 2.574537 2.183272 2.910021 15 C 5.544897 5.544802 4.282356 3.429540 2.822854 16 C 3.956617 3.492616 2.720777 3.205588 3.326595 17 C 3.492883 3.956721 3.767616 2.848179 2.788546 18 H 5.832341 5.832284 4.363762 3.083336 2.340819 19 H 4.093691 3.172275 2.633120 4.061826 4.334851 20 H 3.172163 4.093592 4.482075 3.507661 3.523447 21 H 6.498313 6.498203 5.191967 4.497613 3.798243 22 O 4.654525 5.232330 4.622318 3.077727 2.499647 23 O 5.232329 4.654342 3.183902 3.612514 3.418804 11 12 13 14 15 11 H 0.000000 12 C 2.183274 0.000000 13 H 2.909949 1.095505 0.000000 14 H 2.283753 1.098916 1.748529 0.000000 15 C 4.424616 3.429343 2.822552 4.424445 0.000000 16 C 4.284885 2.847881 2.788320 3.897030 2.263613 17 C 3.897416 3.205547 3.326464 4.284851 2.263539 18 H 3.924398 3.083186 2.340558 3.924312 1.098725 19 H 5.092524 3.507812 3.523628 4.448350 3.210213 20 H 4.448312 4.061508 4.334556 5.092181 3.210291 21 H 5.463775 4.497417 3.797949 5.463600 1.098094 22 O 4.066437 3.612404 3.418581 4.666692 1.424952 23 O 4.666739 3.077460 2.499364 4.066099 1.424934 16 17 18 19 20 16 C 0.000000 17 C 1.388831 0.000000 18 H 2.943765 2.943713 0.000000 19 H 1.077281 2.212897 3.938910 0.000000 20 H 2.213000 1.077263 3.938857 2.690485 0.000000 21 H 3.065901 3.065788 1.799551 3.852216 3.852369 22 O 2.264817 1.392939 2.075177 3.242380 2.082274 23 O 1.393022 2.264762 2.075188 2.082283 3.242516 21 22 23 21 H 0.000000 22 O 2.072338 0.000000 23 O 2.072359 2.296087 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 -1.194322 -1.364943 0.079270 2 6 0 -2.110654 -0.703720 -0.723784 3 6 0 -2.110499 0.704333 -0.723490 4 6 0 -1.193765 1.364925 0.079694 5 1 0 -1.089366 -2.445085 -0.012103 6 1 0 -2.651084 -1.243652 -1.498921 7 1 0 -2.650846 1.244721 -1.498362 8 1 0 -1.088690 2.445109 -0.011082 9 6 0 -0.787548 -0.779543 1.416067 10 1 0 0.186686 -1.185125 1.710212 11 1 0 -1.499624 -1.142241 2.170406 12 6 0 -0.787328 0.778883 1.416347 13 1 0 0.186986 1.184091 1.710706 14 1 0 -1.499414 1.141512 2.170701 15 6 0 2.400322 -0.000167 0.420174 16 6 0 0.758119 0.694611 -0.974242 17 6 0 0.758236 -0.694220 -0.974621 18 1 0 2.194573 -0.000469 1.499463 19 1 0 0.505944 1.345552 -1.794740 20 1 0 0.505594 -1.344933 -1.795132 21 1 0 3.484263 -0.000156 0.244440 22 8 0 1.813720 -1.148061 -0.187055 23 8 0 1.813731 1.148027 -0.186456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093527 1.0139444 0.9497347 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 650.6370057464 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-TS-BERNY-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000086 0.002111 0.000002 Ang= -0.24 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) = -500.488665584 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 -0.000342593 0.000041472 -0.000031028 2 6 0.000032233 -0.000063921 0.000006746 3 6 0.000048954 0.000065727 0.000008046 4 6 -0.000365962 -0.000050365 -0.000021494 5 1 0.000031201 0.000005445 0.000013977 6 1 -0.000016677 -0.000007161 0.000025524 7 1 -0.000014773 0.000007408 0.000023585 8 1 0.000038171 -0.000006758 0.000008918 9 6 0.000001110 0.000016576 0.000019705 10 1 0.000009098 0.000089425 0.000072718 11 1 -0.000024245 0.000003981 -0.000048868 12 6 0.000000247 -0.000012092 0.000010935 13 1 0.000010466 -0.000089609 0.000080899 14 1 -0.000023181 -0.000002436 -0.000048005 15 6 0.000090418 0.000001245 -0.000599980 16 6 0.000301935 -0.000245660 0.000050800 17 6 0.000265585 0.000245292 0.000054381 18 1 -0.000195121 0.000000268 -0.000111269 19 1 -0.000056377 0.000007174 0.000050833 20 1 -0.000046991 -0.000005888 0.000041825 21 1 -0.000070331 0.000001945 -0.000028842 22 8 0.000165539 0.000156043 0.000213191 23 8 0.000161295 -0.000158111 0.000207403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599980 RMS 0.000133054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323442 RMS 0.000061947 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01822 0.01976 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08227 0.08326 0.08867 0.09322 0.11184 Eigenvalues --- 0.11770 0.12149 0.12713 0.15476 0.16219 Eigenvalues --- 0.16905 0.18875 0.22983 0.23902 0.25514 Eigenvalues --- 0.26024 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36144 0.38803 0.38925 Eigenvalues --- 0.40703 0.40971 0.43200 Eigenvectors required to have negative eigenvalues: R4 R11 D91 D89 D98 1 0.56367 0.56305 -0.17308 0.17294 0.14706 D95 R23 D85 D87 D3 1 -0.14694 -0.13294 -0.11397 0.11373 -0.10528 RFO step: Lambda0=2.399591333D-06 Lambda=-7.99552108D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187448 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61969 -0.00006 0.00000 0.00054 0.00054 2.62023 R2 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R3 2.86291 -0.00003 0.00000 0.00035 0.00035 2.86326 R4 4.38035 0.00023 0.00000 -0.00426 -0.00426 4.37610 R5 2.66084 0.00001 0.00000 -0.00050 -0.00050 2.66034 R6 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05658 R7 2.61977 -0.00007 0.00000 0.00031 0.00031 2.62008 R8 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R10 2.86297 -0.00004 0.00000 0.00018 0.00018 2.86315 R11 4.37909 0.00024 0.00000 -0.00054 -0.00054 4.37856 R12 2.07022 0.00002 0.00000 0.00001 0.00000 2.07023 R13 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R14 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R15 4.42351 0.00003 0.00000 0.01132 0.01132 4.43483 R16 2.07020 0.00002 0.00000 0.00005 0.00005 2.07025 R17 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R18 4.42301 0.00003 0.00000 0.01202 0.01202 4.43503 R19 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R20 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R21 2.69277 -0.00032 0.00000 -0.00118 -0.00118 2.69159 R22 2.69274 -0.00032 0.00000 -0.00106 -0.00106 2.69167 R23 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R24 2.03577 -0.00002 0.00000 -0.00002 -0.00002 2.03574 R25 2.63243 -0.00001 0.00000 -0.00038 -0.00038 2.63205 R26 2.03573 -0.00002 0.00000 0.00007 0.00007 2.03580 R27 2.63227 -0.00001 0.00000 0.00004 0.00005 2.63232 A1 2.08078 -0.00001 0.00000 -0.00012 -0.00012 2.08066 A2 2.09940 0.00002 0.00000 -0.00050 -0.00050 2.09889 A3 1.72683 0.00007 0.00000 0.00083 0.00084 1.72767 A4 2.01683 -0.00001 0.00000 -0.00051 -0.00051 2.01633 A5 1.73925 -0.00002 0.00000 0.00052 0.00052 1.73977 A6 1.63404 -0.00007 0.00000 0.00120 0.00120 1.63524 A7 2.06779 -0.00002 0.00000 -0.00036 -0.00036 2.06743 A8 2.09924 0.00001 0.00000 0.00014 0.00014 2.09938 A9 2.09015 0.00002 0.00000 0.00032 0.00032 2.09047 A10 2.06769 -0.00002 0.00000 -0.00008 -0.00008 2.06761 A11 2.09017 0.00002 0.00000 0.00027 0.00027 2.09044 A12 2.09928 0.00000 0.00000 0.00003 0.00003 2.09931 A13 2.08074 -0.00001 0.00000 0.00003 0.00003 2.08077 A14 2.09929 0.00002 0.00000 -0.00015 -0.00015 2.09914 A15 1.72709 0.00007 0.00000 0.00008 0.00008 1.72717 A16 2.01675 -0.00001 0.00000 -0.00031 -0.00031 2.01645 A17 1.73932 -0.00002 0.00000 0.00042 0.00042 1.73974 A18 1.63424 -0.00006 0.00000 0.00048 0.00048 1.63472 A19 1.90990 0.00000 0.00000 0.00057 0.00057 1.91047 A20 1.87988 -0.00001 0.00000 -0.00026 -0.00026 1.87962 A21 1.96774 0.00000 0.00000 -0.00014 -0.00014 1.96760 A22 1.84392 0.00003 0.00000 0.00042 0.00043 1.84435 A23 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A24 1.90712 -0.00001 0.00000 0.00028 0.00028 1.90740 A25 2.15469 0.00002 0.00000 0.00112 0.00111 2.15580 A26 1.96777 0.00000 0.00000 -0.00019 -0.00019 1.96757 A27 1.90983 0.00000 0.00000 0.00065 0.00065 1.91048 A28 1.87984 -0.00001 0.00000 -0.00015 -0.00015 1.87969 A29 1.94987 -0.00001 0.00000 -0.00081 -0.00082 1.94905 A30 1.90712 -0.00001 0.00000 0.00025 0.00025 1.90737 A31 1.84398 0.00003 0.00000 0.00031 0.00031 1.84430 A32 2.15484 0.00002 0.00000 0.00100 0.00099 2.15583 A33 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A34 1.91909 -0.00013 0.00000 -0.00105 -0.00105 1.91804 A35 1.91912 -0.00013 0.00000 -0.00117 -0.00117 1.91795 A36 1.91577 -0.00001 0.00000 0.00043 0.00043 1.91620 A37 1.91582 -0.00001 0.00000 0.00032 0.00032 1.91614 A38 1.87363 0.00017 0.00000 0.00068 0.00067 1.87431 A39 1.86446 -0.00002 0.00000 -0.00047 -0.00047 1.86399 A40 1.54524 -0.00008 0.00000 -0.00097 -0.00098 1.54426 A41 1.86182 0.00011 0.00000 0.00293 0.00293 1.86474 A42 2.21938 0.00003 0.00000 -0.00070 -0.00070 2.21868 A43 1.90242 -0.00001 0.00000 -0.00005 -0.00005 1.90237 A44 1.99482 -0.00001 0.00000 0.00004 0.00004 1.99487 A45 1.86415 -0.00001 0.00000 0.00038 0.00038 1.86452 A46 1.54476 -0.00007 0.00000 0.00034 0.00034 1.54510 A47 1.86183 0.00011 0.00000 0.00308 0.00308 1.86491 A48 2.21960 0.00003 0.00000 -0.00134 -0.00134 2.21826 A49 1.90257 -0.00002 0.00000 -0.00047 -0.00047 1.90210 A50 1.99494 -0.00001 0.00000 -0.00035 -0.00035 1.99459 A51 1.06130 -0.00005 0.00000 -0.00403 -0.00402 1.05728 A52 1.82266 0.00011 0.00000 0.00110 0.00110 1.82376 A53 1.82259 0.00011 0.00000 0.00105 0.00105 1.82364 A54 1.86545 -0.00006 0.00000 0.00003 0.00003 1.86548 A55 1.86547 -0.00006 0.00000 -0.00005 -0.00005 1.86543 D1 -2.99610 0.00000 0.00000 -0.00100 -0.00100 -2.99710 D2 -0.09808 0.00001 0.00000 -0.00048 -0.00048 -0.09856 D3 0.59859 -0.00001 0.00000 0.00192 0.00192 0.60051 D4 -2.78658 0.00000 0.00000 0.00244 0.00244 -2.78414 D5 -1.13895 0.00002 0.00000 0.00011 0.00011 -1.13884 D6 1.75907 0.00003 0.00000 0.00062 0.00062 1.75969 D7 -2.74837 0.00001 0.00000 -0.00120 -0.00119 -2.74957 D8 1.53839 -0.00002 0.00000 -0.00185 -0.00185 1.53654 D9 -0.56700 0.00000 0.00000 -0.00194 -0.00194 -0.56894 D10 0.83050 0.00001 0.00000 0.00152 0.00153 0.83203 D11 -1.16592 -0.00002 0.00000 0.00087 0.00087 -1.16505 D12 3.01187 -0.00001 0.00000 0.00078 0.00078 3.01265 D13 -0.95852 0.00006 0.00000 0.00042 0.00043 -0.95809 D14 -2.95494 0.00003 0.00000 -0.00023 -0.00023 -2.95517 D15 1.22285 0.00005 0.00000 -0.00032 -0.00032 1.22253 D16 0.98628 0.00000 0.00000 0.00016 0.00016 0.98644 D17 -1.25779 0.00000 0.00000 0.00138 0.00138 -1.25640 D18 3.01900 0.00002 0.00000 0.00130 0.00130 3.02030 D19 3.11334 0.00001 0.00000 0.00043 0.00043 3.11377 D20 0.86928 0.00001 0.00000 0.00166 0.00166 0.87093 D21 -1.13712 0.00003 0.00000 0.00157 0.00157 -1.13555 D22 -1.13314 -0.00002 0.00000 0.00026 0.00026 -1.13288 D23 2.90598 -0.00002 0.00000 0.00148 0.00148 2.90747 D24 0.89959 0.00000 0.00000 0.00140 0.00140 0.90099 D25 0.00023 0.00000 0.00000 -0.00057 -0.00057 -0.00034 D26 2.89937 0.00001 0.00000 0.00043 0.00043 2.89980 D27 -2.89909 -0.00001 0.00000 -0.00106 -0.00106 -2.90015 D28 0.00005 0.00000 0.00000 -0.00006 -0.00006 0.00000 D29 2.99631 0.00000 0.00000 0.00035 0.00035 2.99666 D30 -0.59898 0.00001 0.00000 -0.00078 -0.00078 -0.59976 D31 1.13892 -0.00002 0.00000 -0.00020 -0.00020 1.13872 D32 0.09847 -0.00001 0.00000 -0.00069 -0.00069 0.09778 D33 2.78637 0.00000 0.00000 -0.00182 -0.00182 2.78454 D34 -1.75891 -0.00003 0.00000 -0.00124 -0.00124 -1.76016 D35 0.56732 0.00000 0.00000 0.00065 0.00065 0.56797 D36 2.74867 -0.00001 0.00000 -0.00006 -0.00006 2.74860 D37 -1.53808 0.00002 0.00000 0.00056 0.00056 -1.53752 D38 -3.01213 0.00001 0.00000 -0.00037 -0.00036 -3.01249 D39 -0.83078 0.00000 0.00000 -0.00108 -0.00108 -0.83186 D40 1.16566 0.00003 0.00000 -0.00046 -0.00046 1.16521 D41 -1.22294 -0.00005 0.00000 0.00029 0.00029 -1.22265 D42 0.95841 -0.00006 0.00000 -0.00042 -0.00042 0.95798 D43 2.95485 -0.00003 0.00000 0.00020 0.00020 2.95505 D44 -0.98637 0.00000 0.00000 0.00006 0.00006 -0.98631 D45 1.25770 0.00000 0.00000 -0.00114 -0.00114 1.25655 D46 -3.01907 -0.00002 0.00000 -0.00108 -0.00108 -3.02015 D47 -3.11348 0.00000 0.00000 -0.00012 -0.00012 -3.11360 D48 -0.86941 -0.00001 0.00000 -0.00132 -0.00132 -0.87073 D49 1.13701 -0.00003 0.00000 -0.00126 -0.00126 1.13575 D50 1.13303 0.00003 0.00000 0.00003 0.00003 1.13305 D51 -2.90609 0.00002 0.00000 -0.00117 -0.00117 -2.90727 D52 -0.89967 0.00000 0.00000 -0.00111 -0.00112 -0.90079 D53 1.77953 -0.00005 0.00000 -0.00590 -0.00590 1.77364 D54 -2.48417 -0.00004 0.00000 -0.00570 -0.00570 -2.48987 D55 -0.41217 -0.00004 0.00000 -0.00555 -0.00555 -0.41771 D56 -0.00013 0.00000 0.00000 0.00065 0.00065 0.00051 D57 -2.15950 0.00001 0.00000 0.00056 0.00056 -2.15893 D58 2.08958 -0.00001 0.00000 0.00050 0.00050 2.09008 D59 2.15929 -0.00001 0.00000 0.00066 0.00066 2.15995 D60 -0.00007 0.00000 0.00000 0.00058 0.00058 0.00050 D61 -2.03418 -0.00002 0.00000 0.00052 0.00052 -2.03367 D62 -2.08986 0.00001 0.00000 0.00087 0.00087 -2.08899 D63 2.03396 0.00002 0.00000 0.00079 0.00079 2.03474 D64 -0.00015 0.00000 0.00000 0.00073 0.00073 0.00057 D65 0.44621 0.00004 0.00000 0.00533 0.00533 0.45154 D66 -1.27608 -0.00002 0.00000 0.00539 0.00540 -1.27068 D67 -1.77932 0.00005 0.00000 0.00487 0.00487 -1.77445 D68 0.41238 0.00004 0.00000 0.00451 0.00451 0.41689 D69 2.48443 0.00005 0.00000 0.00457 0.00457 2.48900 D70 -0.44632 -0.00004 0.00000 -0.00486 -0.00486 -0.45117 D71 1.27609 0.00002 0.00000 -0.00484 -0.00484 1.27125 D72 -2.59172 -0.00001 0.00000 -0.00202 -0.00202 -2.59374 D73 2.59172 0.00001 0.00000 0.00185 0.00184 2.59357 D74 -0.47988 -0.00003 0.00000 -0.00165 -0.00165 -0.48153 D75 -1.57962 -0.00002 0.00000 0.00221 0.00221 -1.57740 D76 1.57953 0.00001 0.00000 -0.00217 -0.00217 1.57737 D77 0.47980 0.00003 0.00000 0.00170 0.00170 0.48149 D78 1.92798 -0.00007 0.00000 -0.00109 -0.00109 1.92689 D79 -2.24089 -0.00002 0.00000 -0.00051 -0.00051 -2.24139 D80 -0.15938 0.00006 0.00000 0.00052 0.00052 -0.15886 D81 -1.92788 0.00007 0.00000 0.00071 0.00071 -1.92717 D82 2.24092 0.00002 0.00000 0.00028 0.00028 2.24120 D83 0.15945 -0.00006 0.00000 -0.00082 -0.00082 0.15863 D84 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D85 1.76702 -0.00010 0.00000 0.00008 0.00008 1.76709 D86 -2.00542 -0.00011 0.00000 -0.00363 -0.00363 -2.00905 D87 -1.76774 0.00010 0.00000 0.00194 0.00194 -1.76580 D88 -0.00076 0.00000 0.00000 0.00209 0.00209 0.00133 D89 2.50999 -0.00001 0.00000 -0.00162 -0.00162 2.50838 D90 2.00557 0.00011 0.00000 0.00307 0.00307 2.00864 D91 -2.51064 0.00001 0.00000 0.00322 0.00322 -2.50742 D92 0.00011 0.00000 0.00000 -0.00049 -0.00049 -0.00038 D93 1.90753 0.00008 0.00000 0.00181 0.00181 1.90934 D94 -0.09970 0.00005 0.00000 0.00086 0.00086 -0.09885 D95 -2.69872 0.00004 0.00000 0.00212 0.00212 -2.69660 D96 -1.90743 -0.00008 0.00000 -0.00189 -0.00189 -1.90932 D97 0.09953 -0.00005 0.00000 -0.00008 -0.00008 0.09945 D98 2.69933 -0.00005 0.00000 -0.00365 -0.00365 2.69568 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009814 0.001800 NO RMS Displacement 0.001874 0.001200 NO Predicted change in Energy=-2.797881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176353 -1.364345 0.115958 2 6 0 -2.118817 -0.703470 -0.657073 3 6 0 -2.118737 0.704321 -0.656768 4 6 0 -1.176613 1.364936 0.116749 5 1 0 -1.074810 -2.444605 0.022036 6 1 0 -2.684477 -1.243717 -1.413746 7 1 0 -2.684346 1.244937 -1.413227 8 1 0 -1.074705 2.445170 0.022983 9 6 0 -0.728629 -0.779093 1.439882 10 1 0 0.254499 -1.183844 1.704060 11 1 0 -1.417278 -1.142074 2.215465 12 6 0 -0.728396 0.779101 1.440181 13 1 0 0.254994 1.183478 1.704022 14 1 0 -1.416504 1.141973 2.216313 15 6 0 2.430290 -0.000652 0.336175 16 6 0 0.740382 0.694497 -0.998726 17 6 0 0.739787 -0.694693 -0.998751 18 1 0 2.261498 -0.000713 1.421782 19 1 0 0.460723 1.344761 -1.810794 20 1 0 0.460558 -1.344349 -1.811496 21 1 0 3.507349 -0.000820 0.122728 22 8 0 1.822539 -1.148268 -0.248909 23 8 0 1.823026 1.147433 -0.248608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386568 0.000000 3 C 2.400952 1.407790 0.000000 4 C 2.729281 2.401010 1.386485 0.000000 5 H 1.089079 2.140722 3.386191 3.812077 0.000000 6 H 2.151507 1.088298 2.165162 3.379517 2.468730 7 H 3.379468 2.165151 1.088306 2.151391 4.273559 8 H 3.812005 3.386233 2.140705 1.089074 4.889775 9 C 1.515173 2.517054 2.920421 2.558951 2.214510 10 H 2.145224 3.382062 3.843296 3.326247 2.487124 11 H 2.124942 2.989316 3.485821 3.278358 2.573908 12 C 2.559022 2.920576 2.517109 1.515115 3.538844 13 H 3.325974 3.843218 3.381941 2.145195 4.214314 14 H 3.278839 3.486438 2.989860 2.124954 4.218429 15 C 3.862127 4.709020 4.709200 3.862994 4.284543 16 C 3.025761 3.200946 2.879512 2.317033 3.767073 17 C 2.315730 2.878965 3.200836 3.026384 2.719735 18 H 3.922179 4.899252 4.899378 3.922846 4.366102 19 H 3.705623 3.490035 2.897508 2.529169 4.480671 20 H 2.528826 2.897688 3.490445 3.706573 2.632443 21 H 4.878147 5.723247 5.723433 4.879018 5.194074 22 O 3.028725 3.987322 4.374025 3.929989 3.185676 23 O 3.929149 4.373878 3.987535 3.029625 4.623141 6 7 8 9 10 6 H 0.000000 7 H 2.488654 0.000000 8 H 4.273575 2.468643 0.000000 9 C 3.490617 4.007712 3.538820 0.000000 10 H 4.285076 4.924761 4.214564 1.095516 0.000000 11 H 3.845426 4.524455 4.218134 1.098873 1.748748 12 C 4.007861 3.490656 2.214535 1.558195 2.211079 13 H 4.924657 4.284943 2.487139 2.211102 2.367322 14 H 4.525107 3.845982 2.574072 2.183234 2.909309 15 C 5.546915 5.547197 4.285455 3.435536 2.829332 16 C 3.957092 3.493359 2.720898 3.205663 3.327056 17 C 3.492740 3.957100 3.767634 2.847860 2.789259 18 H 5.835062 5.835263 4.366834 3.089833 2.346812 19 H 4.092694 3.171669 2.632713 4.061060 4.334809 20 H 3.171684 4.093097 4.481384 3.507868 3.525246 21 H 6.499558 6.499858 5.195001 4.503789 3.805416 22 O 4.656088 5.234031 4.623932 3.081682 2.504816 23 O 5.233806 4.656420 3.186649 3.615722 3.421701 11 12 13 14 15 11 H 0.000000 12 C 2.183241 0.000000 13 H 2.909684 1.095531 0.000000 14 H 2.284047 1.098885 1.748733 0.000000 15 C 4.431519 3.435715 2.829326 4.431515 0.000000 16 C 4.284801 2.848286 2.789185 3.897289 2.262959 17 C 3.896700 3.205624 3.326791 4.284807 2.263077 18 H 3.932688 3.089970 2.346919 3.932519 1.098651 19 H 5.091365 3.507536 3.524523 4.447773 3.209175 20 H 4.447877 4.061534 4.334863 5.091994 3.209027 21 H 5.471194 4.503942 3.805373 5.471142 1.098006 22 O 4.070577 3.615943 3.421721 4.670537 1.424326 23 O 4.670447 3.081790 2.504554 4.070678 1.424373 16 17 18 19 20 16 C 0.000000 17 C 1.389190 0.000000 18 H 2.942104 2.942141 0.000000 19 H 1.077267 2.212840 3.937339 0.000000 20 H 2.212644 1.077300 3.937364 2.689110 0.000000 21 H 3.065491 3.065710 1.799913 3.851106 3.850874 22 O 2.264746 1.392963 2.073831 3.241792 2.082095 23 O 1.392819 2.264850 2.073813 2.082122 3.241591 21 22 23 21 H 0.000000 22 O 2.072037 0.000000 23 O 2.072032 2.295700 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 -1.193729 -1.364618 0.079118 2 6 0 -2.110018 -0.704562 -0.725439 3 6 0 -2.110375 0.703228 -0.726079 4 6 0 -1.194841 1.364662 0.078062 5 1 0 -1.088774 -2.444907 -0.010630 6 1 0 -2.649898 -1.245494 -1.500238 7 1 0 -2.650538 1.243160 -1.501390 8 1 0 -1.090183 2.444867 -0.012971 9 6 0 -0.790700 -0.778344 1.416877 10 1 0 0.183169 -1.182601 1.714052 11 1 0 -1.504787 -1.141036 2.169245 12 6 0 -0.790948 0.779850 1.416135 13 1 0 0.182947 1.184721 1.712438 14 1 0 -1.504732 1.143011 2.168581 15 6 0 2.403121 0.000392 0.418886 16 6 0 0.758582 0.694108 -0.972240 17 6 0 0.758410 -0.695082 -0.971351 18 1 0 2.198125 0.000996 1.498242 19 1 0 0.506036 1.343742 -1.793642 20 1 0 0.506709 -1.345367 -1.792540 21 1 0 3.486715 0.000434 0.241572 22 8 0 1.815621 -1.147808 -0.185419 23 8 0 1.815403 1.147892 -0.186647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100625 1.0129562 0.9488532 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 650.5601134349 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-TS-BERNY-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000371 0.000344 -0.000092 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) = -500.488668663 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 -0.000126835 0.000015431 0.000027943 2 6 0.000051087 -0.000056092 0.000010380 3 6 0.000015636 0.000050134 -0.000000541 4 6 -0.000082602 -0.000005039 0.000018473 5 1 0.000034578 0.000006951 -0.000017588 6 1 -0.000004348 -0.000005090 0.000007421 7 1 -0.000005450 0.000003798 0.000008811 8 1 0.000022257 -0.000004733 -0.000010664 9 6 0.000007944 -0.000003788 -0.000043037 10 1 -0.000000615 0.000009876 0.000049577 11 1 -0.000013125 -0.000000692 -0.000006122 12 6 0.000004846 0.000000684 -0.000028678 13 1 -0.000005958 -0.000010939 0.000044530 14 1 -0.000011079 0.000000007 -0.000006758 15 6 0.000095680 -0.000002017 -0.000003796 16 6 0.000022924 -0.000128928 -0.000023237 17 6 0.000086524 0.000134589 -0.000046173 18 1 -0.000016887 0.000000539 0.000010440 19 1 -0.000015998 0.000018130 0.000025404 20 1 -0.000030727 -0.000017561 0.000038384 21 1 -0.000003215 -0.000002298 -0.000014915 22 8 -0.000020029 -0.000071515 -0.000016731 23 8 -0.000004608 0.000068553 -0.000023123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134589 RMS 0.000040541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051621 RMS 0.000013149 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04021 0.00059 0.00106 0.00210 0.00373 Eigenvalues --- 0.00464 0.01368 0.01438 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02905 0.03108 0.03310 0.03319 0.03725 Eigenvalues --- 0.04103 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06162 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09330 0.11184 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16193 Eigenvalues --- 0.16905 0.18892 0.23026 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29802 0.30385 Eigenvalues --- 0.30981 0.32063 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40703 0.40978 0.43195 Eigenvectors required to have negative eigenvalues: R11 R4 D89 D91 D95 1 0.57235 0.56078 0.17181 -0.16681 -0.14845 D98 R23 D87 D85 D30 1 0.14370 -0.13201 0.12088 -0.11443 0.10646 RFO step: Lambda0=2.281604710D-07 Lambda=-1.29205436D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159825 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62023 -0.00005 0.00000 -0.00021 -0.00021 2.62002 R2 2.05806 0.00000 0.00000 -0.00004 -0.00004 2.05803 R3 2.86326 -0.00001 0.00000 -0.00032 -0.00032 2.86294 R4 4.37610 0.00005 0.00000 0.00438 0.00438 4.38048 R5 2.66034 0.00003 0.00000 -0.00005 -0.00005 2.66029 R6 2.05658 0.00000 0.00000 0.00003 0.00003 2.05662 R7 2.62008 -0.00003 0.00000 0.00054 0.00054 2.62061 R8 2.05660 0.00000 0.00000 -0.00004 -0.00004 2.05656 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86315 -0.00001 0.00000 0.00021 0.00021 2.86336 R11 4.37856 0.00004 0.00000 -0.00740 -0.00740 4.37116 R12 2.07023 0.00002 0.00000 0.00010 0.00010 2.07032 R13 2.07657 0.00000 0.00000 0.00008 0.00008 2.07665 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 4.43483 0.00001 0.00000 0.01068 0.01068 4.44552 R16 2.07025 0.00002 0.00000 -0.00004 -0.00004 2.07021 R17 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 R18 4.43503 0.00002 0.00000 0.01108 0.01108 4.44611 R19 2.07615 0.00005 0.00000 -0.00003 -0.00003 2.07612 R20 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R21 2.69159 0.00003 0.00000 0.00054 0.00054 2.69213 R22 2.69167 0.00004 0.00000 0.00013 0.00013 2.69180 R23 2.62519 -0.00005 0.00000 0.00003 0.00003 2.62522 R24 2.03574 0.00000 0.00000 0.00013 0.00013 2.03587 R25 2.63205 0.00002 0.00000 0.00069 0.00069 2.63274 R26 2.03580 -0.00001 0.00000 -0.00017 -0.00017 2.03563 R27 2.63232 0.00001 0.00000 -0.00060 -0.00060 2.63172 A1 2.08066 0.00000 0.00000 0.00037 0.00037 2.08103 A2 2.09889 0.00001 0.00000 0.00029 0.00028 2.09918 A3 1.72767 0.00000 0.00000 -0.00126 -0.00126 1.72640 A4 2.01633 0.00000 0.00000 0.00031 0.00031 2.01664 A5 1.73977 -0.00001 0.00000 -0.00053 -0.00053 1.73924 A6 1.63524 0.00000 0.00000 -0.00037 -0.00037 1.63487 A7 2.06743 0.00000 0.00000 0.00034 0.00033 2.06776 A8 2.09938 -0.00001 0.00000 -0.00015 -0.00015 2.09923 A9 2.09047 0.00000 0.00000 0.00001 0.00001 2.09048 A10 2.06761 -0.00001 0.00000 -0.00055 -0.00055 2.06706 A11 2.09044 0.00001 0.00000 0.00015 0.00015 2.09059 A12 2.09931 0.00000 0.00000 0.00024 0.00024 2.09954 A13 2.08077 0.00000 0.00000 -0.00009 -0.00009 2.08068 A14 2.09914 0.00000 0.00000 -0.00096 -0.00096 2.09818 A15 1.72717 0.00000 0.00000 0.00111 0.00111 1.72828 A16 2.01645 0.00000 0.00000 -0.00026 -0.00026 2.01619 A17 1.73974 -0.00001 0.00000 -0.00036 -0.00036 1.73937 A18 1.63472 0.00000 0.00000 0.00220 0.00220 1.63692 A19 1.91047 0.00001 0.00000 0.00068 0.00068 1.91115 A20 1.87962 -0.00001 0.00000 -0.00006 -0.00006 1.87956 A21 1.96760 0.00000 0.00000 -0.00012 -0.00012 1.96748 A22 1.84435 0.00000 0.00000 -0.00023 -0.00023 1.84412 A23 1.94903 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A24 1.90740 0.00000 0.00000 -0.00013 -0.00013 1.90727 A25 2.15580 0.00001 0.00000 0.00065 0.00065 2.15645 A26 1.96757 0.00000 0.00000 0.00002 0.00002 1.96759 A27 1.91048 0.00001 0.00000 0.00066 0.00067 1.91115 A28 1.87969 -0.00001 0.00000 -0.00049 -0.00049 1.87920 A29 1.94905 -0.00001 0.00000 -0.00021 -0.00022 1.94883 A30 1.90737 0.00000 0.00000 -0.00005 -0.00005 1.90733 A31 1.84430 0.00000 0.00000 0.00005 0.00006 1.84435 A32 2.15583 0.00001 0.00000 -0.00006 -0.00007 2.15576 A33 1.92068 0.00002 0.00000 0.00018 0.00018 1.92086 A34 1.91804 -0.00001 0.00000 -0.00031 -0.00031 1.91773 A35 1.91795 -0.00001 0.00000 0.00010 0.00010 1.91805 A36 1.91620 0.00000 0.00000 -0.00017 -0.00017 1.91603 A37 1.91614 0.00000 0.00000 0.00015 0.00015 1.91628 A38 1.87431 0.00000 0.00000 0.00005 0.00004 1.87435 A39 1.86399 0.00000 0.00000 0.00138 0.00138 1.86537 A40 1.54426 -0.00002 0.00000 0.00145 0.00145 1.54571 A41 1.86474 0.00000 0.00000 0.00105 0.00105 1.86579 A42 2.21868 0.00001 0.00000 -0.00105 -0.00105 2.21762 A43 1.90237 0.00001 0.00000 -0.00054 -0.00054 1.90183 A44 1.99487 -0.00002 0.00000 -0.00080 -0.00080 1.99406 A45 1.86452 0.00000 0.00000 -0.00127 -0.00127 1.86325 A46 1.54510 -0.00002 0.00000 -0.00249 -0.00249 1.54261 A47 1.86491 0.00000 0.00000 0.00032 0.00032 1.86523 A48 2.21826 0.00001 0.00000 0.00095 0.00094 2.21920 A49 1.90210 0.00002 0.00000 0.00077 0.00076 1.90286 A50 1.99459 -0.00002 0.00000 0.00049 0.00049 1.99508 A51 1.05728 -0.00001 0.00000 -0.00306 -0.00305 1.05422 A52 1.82376 0.00001 0.00000 -0.00099 -0.00099 1.82276 A53 1.82364 0.00001 0.00000 -0.00042 -0.00042 1.82322 A54 1.86548 -0.00002 0.00000 -0.00007 -0.00008 1.86540 A55 1.86543 -0.00001 0.00000 0.00017 0.00017 1.86560 D1 -2.99710 0.00001 0.00000 0.00154 0.00154 -2.99555 D2 -0.09856 0.00001 0.00000 0.00243 0.00243 -0.09613 D3 0.60051 0.00000 0.00000 -0.00092 -0.00092 0.59960 D4 -2.78414 0.00000 0.00000 -0.00003 -0.00003 -2.78417 D5 -1.13884 0.00000 0.00000 0.00023 0.00023 -1.13860 D6 1.75969 0.00000 0.00000 0.00112 0.00112 1.76082 D7 -2.74957 0.00000 0.00000 0.00140 0.00140 -2.74817 D8 1.53654 0.00000 0.00000 0.00135 0.00135 1.53789 D9 -0.56894 0.00000 0.00000 0.00164 0.00164 -0.56731 D10 0.83203 -0.00001 0.00000 -0.00099 -0.00099 0.83104 D11 -1.16505 -0.00001 0.00000 -0.00103 -0.00103 -1.16608 D12 3.01265 -0.00001 0.00000 -0.00075 -0.00075 3.01190 D13 -0.95809 0.00000 0.00000 -0.00026 -0.00026 -0.95835 D14 -2.95517 0.00000 0.00000 -0.00030 -0.00030 -2.95547 D15 1.22253 0.00000 0.00000 -0.00002 -0.00002 1.22251 D16 0.98644 0.00000 0.00000 -0.00010 -0.00010 0.98633 D17 -1.25640 0.00000 0.00000 0.00006 0.00006 -1.25634 D18 3.02030 0.00003 0.00000 0.00032 0.00031 3.02062 D19 3.11377 0.00000 0.00000 -0.00024 -0.00024 3.11353 D20 0.87093 -0.00001 0.00000 -0.00008 -0.00008 0.87085 D21 -1.13555 0.00002 0.00000 0.00017 0.00017 -1.13537 D22 -1.13288 0.00000 0.00000 -0.00009 -0.00009 -1.13297 D23 2.90747 -0.00001 0.00000 0.00007 0.00007 2.90754 D24 0.90099 0.00002 0.00000 0.00032 0.00032 0.90131 D25 -0.00034 0.00000 0.00000 0.00161 0.00161 0.00127 D26 2.89980 0.00000 0.00000 0.00088 0.00088 2.90068 D27 -2.90015 0.00000 0.00000 0.00075 0.00075 -2.89939 D28 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D29 2.99666 -0.00001 0.00000 0.00053 0.00053 2.99719 D30 -0.59976 0.00000 0.00000 -0.00275 -0.00275 -0.60251 D31 1.13872 0.00000 0.00000 0.00029 0.00029 1.13902 D32 0.09778 -0.00001 0.00000 0.00128 0.00128 0.09906 D33 2.78454 0.00000 0.00000 -0.00200 -0.00200 2.78254 D34 -1.76016 0.00000 0.00000 0.00105 0.00105 -1.75911 D35 0.56797 0.00000 0.00000 0.00339 0.00339 0.57136 D36 2.74860 0.00000 0.00000 0.00363 0.00363 2.75223 D37 -1.53752 0.00000 0.00000 0.00377 0.00377 -1.53375 D38 -3.01249 0.00001 0.00000 0.00028 0.00028 -3.01221 D39 -0.83186 0.00001 0.00000 0.00052 0.00051 -0.83134 D40 1.16521 0.00001 0.00000 0.00066 0.00066 1.16586 D41 -1.22265 0.00000 0.00000 0.00093 0.00093 -1.22172 D42 0.95798 0.00000 0.00000 0.00117 0.00117 0.95915 D43 2.95505 0.00000 0.00000 0.00131 0.00131 2.95636 D44 -0.98631 0.00000 0.00000 -0.00037 -0.00037 -0.98668 D45 1.25655 0.00000 0.00000 -0.00067 -0.00067 1.25588 D46 -3.02015 -0.00002 0.00000 -0.00093 -0.00093 -3.02108 D47 -3.11360 0.00000 0.00000 -0.00050 -0.00050 -3.11410 D48 -0.87073 0.00001 0.00000 -0.00081 -0.00081 -0.87154 D49 1.13575 -0.00002 0.00000 -0.00106 -0.00107 1.13468 D50 1.13305 0.00000 0.00000 -0.00067 -0.00067 1.13238 D51 -2.90727 0.00000 0.00000 -0.00097 -0.00097 -2.90824 D52 -0.90079 -0.00002 0.00000 -0.00123 -0.00123 -0.90202 D53 1.77364 -0.00001 0.00000 -0.00161 -0.00161 1.77203 D54 -2.48987 -0.00001 0.00000 -0.00148 -0.00148 -2.49135 D55 -0.41771 -0.00001 0.00000 -0.00185 -0.00185 -0.41956 D56 0.00051 0.00000 0.00000 -0.00270 -0.00270 -0.00218 D57 -2.15893 -0.00001 0.00000 -0.00342 -0.00342 -2.16236 D58 2.09008 -0.00001 0.00000 -0.00333 -0.00333 2.08675 D59 2.15995 0.00001 0.00000 -0.00201 -0.00200 2.15795 D60 0.00050 0.00000 0.00000 -0.00273 -0.00273 -0.00223 D61 -2.03367 0.00000 0.00000 -0.00264 -0.00264 -2.03630 D62 -2.08899 0.00001 0.00000 -0.00245 -0.00245 -2.09144 D63 2.03474 0.00000 0.00000 -0.00317 -0.00318 2.03157 D64 0.00057 0.00000 0.00000 -0.00308 -0.00308 -0.00251 D65 0.45154 0.00001 0.00000 0.00297 0.00297 0.45452 D66 -1.27068 0.00001 0.00000 0.00347 0.00346 -1.26721 D67 -1.77445 0.00001 0.00000 0.00564 0.00564 -1.76881 D68 0.41689 0.00001 0.00000 0.00600 0.00600 0.42289 D69 2.48900 0.00001 0.00000 0.00586 0.00586 2.49486 D70 -0.45117 -0.00001 0.00000 -0.00481 -0.00481 -0.45598 D71 1.27125 -0.00001 0.00000 -0.00628 -0.00627 1.26498 D72 -2.59374 0.00000 0.00000 -0.00143 -0.00143 -2.59517 D73 2.59357 0.00001 0.00000 0.00198 0.00198 2.59555 D74 -0.48153 0.00001 0.00000 -0.00173 -0.00172 -0.48325 D75 -1.57740 0.00001 0.00000 0.00169 0.00169 -1.57572 D76 1.57737 -0.00001 0.00000 -0.00179 -0.00179 1.57558 D77 0.48149 0.00000 0.00000 0.00162 0.00162 0.48311 D78 1.92689 -0.00002 0.00000 0.00240 0.00240 1.92929 D79 -2.24139 0.00001 0.00000 0.00231 0.00231 -2.23908 D80 -0.15886 0.00001 0.00000 0.00242 0.00242 -0.15644 D81 -1.92717 0.00002 0.00000 -0.00110 -0.00110 -1.92827 D82 2.24120 0.00000 0.00000 -0.00148 -0.00148 2.23973 D83 0.15863 0.00000 0.00000 -0.00138 -0.00138 0.15725 D84 -0.00004 0.00000 0.00000 0.00010 0.00010 0.00007 D85 1.76709 -0.00002 0.00000 -0.00384 -0.00384 1.76325 D86 -2.00905 0.00000 0.00000 0.00002 0.00002 -2.00903 D87 -1.76580 0.00002 0.00000 -0.00250 -0.00250 -1.76829 D88 0.00133 -0.00001 0.00000 -0.00644 -0.00644 -0.00511 D89 2.50838 0.00001 0.00000 -0.00259 -0.00258 2.50579 D90 2.00864 0.00001 0.00000 0.00178 0.00178 2.01042 D91 -2.50742 -0.00002 0.00000 -0.00216 -0.00216 -2.50958 D92 -0.00038 0.00000 0.00000 0.00169 0.00169 0.00132 D93 1.90934 0.00001 0.00000 0.00172 0.00172 1.91106 D94 -0.09885 0.00000 0.00000 -0.00017 -0.00017 -0.09902 D95 -2.69660 -0.00002 0.00000 0.00362 0.00362 -2.69298 D96 -1.90932 -0.00001 0.00000 -0.00160 -0.00159 -1.91091 D97 0.09945 -0.00001 0.00000 -0.00253 -0.00253 0.09691 D98 2.69568 0.00002 0.00000 0.00094 0.00094 2.69662 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008652 0.001800 NO RMS Displacement 0.001598 0.001200 NO Predicted change in Energy=-5.319521D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177741 -1.364823 0.116888 2 6 0 -2.118761 -0.703336 -0.657177 3 6 0 -2.117940 0.704428 -0.657305 4 6 0 -1.174595 1.364251 0.115909 5 1 0 -1.075652 -2.444963 0.022404 6 1 0 -2.684531 -1.243537 -1.413824 7 1 0 -2.683041 1.245237 -1.413975 8 1 0 -1.072121 2.444461 0.022432 9 6 0 -0.729917 -0.779599 1.440595 10 1 0 0.253175 -1.184146 1.705429 11 1 0 -1.418712 -1.142372 2.216204 12 6 0 -0.729746 0.778556 1.440666 13 1 0 0.252815 1.182779 1.707719 14 1 0 -1.420366 1.141459 2.214531 15 6 0 2.432205 0.000146 0.334637 16 6 0 0.739334 0.695063 -0.997451 17 6 0 0.740473 -0.694141 -0.998455 18 1 0 2.266077 -0.000415 1.420641 19 1 0 0.460840 1.344686 -1.810519 20 1 0 0.459263 -1.344332 -1.809970 21 1 0 3.508709 0.000130 0.118361 22 8 0 1.823153 -1.147796 -0.249148 23 8 0 1.823061 1.148226 -0.248357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386456 0.000000 3 C 2.401072 1.407764 0.000000 4 C 2.729076 2.400839 1.386768 0.000000 5 H 1.089060 2.140834 3.386301 3.811646 0.000000 6 H 2.151327 1.088314 2.165159 3.379430 2.468738 7 H 3.379627 2.165200 1.088284 2.151771 4.273694 8 H 3.811918 3.386141 2.140910 1.089079 4.889426 9 C 1.515003 2.517012 2.920638 2.559028 2.214551 10 H 2.145606 3.382183 3.843359 3.325572 2.487572 11 H 2.124777 2.989839 3.486638 3.279328 2.574333 12 C 2.558742 2.919985 2.516756 1.515226 3.538671 13 H 3.326786 3.843765 3.382697 2.145761 4.214928 14 H 3.277258 3.483924 2.987482 2.124676 4.217424 15 C 3.865522 4.710613 4.709966 3.862336 4.287320 16 C 3.026558 3.200002 2.877464 2.313117 3.767498 17 C 2.318049 2.879544 3.200454 3.024281 2.721368 18 H 3.926991 4.902879 4.902476 3.924648 4.370130 19 H 3.706923 3.489832 2.896539 2.527084 4.481278 20 H 2.528434 2.895861 3.488269 3.703366 2.631529 21 H 4.881180 5.724050 5.723362 4.877927 5.196543 22 O 3.030915 3.987820 4.373732 3.928122 3.187390 23 O 3.931111 4.374171 3.986939 3.027425 4.624593 6 7 8 9 10 6 H 0.000000 7 H 2.488774 0.000000 8 H 4.273643 2.469102 0.000000 9 C 3.490481 4.007895 3.538765 0.000000 10 H 4.285252 4.924830 4.213749 1.095567 0.000000 11 H 3.845729 4.525196 4.218784 1.098914 1.748669 12 C 4.007263 3.490291 2.214464 1.558155 2.210980 13 H 4.925346 4.285805 2.487467 2.210892 2.366926 14 H 4.522308 3.843328 2.573788 2.183153 2.910045 15 C 5.548410 5.547399 4.283976 3.439501 2.833688 16 C 3.956562 3.491251 2.716970 3.205838 3.327662 17 C 3.493568 3.956550 3.765439 2.849266 2.790798 18 H 5.838498 5.837847 4.367605 3.095724 2.352466 19 H 4.092630 3.170350 2.630434 4.062048 4.335897 20 H 3.170257 4.091057 4.478591 3.507028 3.525075 21 H 6.500040 6.498932 5.193069 4.508019 3.810485 22 O 4.656699 5.233470 4.621761 3.083661 2.507294 23 O 5.234236 4.655430 3.183651 3.617564 3.423709 11 12 13 14 15 11 H 0.000000 12 C 2.183140 0.000000 13 H 2.908416 1.095508 0.000000 14 H 2.283833 1.098872 1.748741 0.000000 15 C 4.435674 3.439064 2.834382 4.436090 0.000000 16 C 4.284963 2.847733 2.791507 3.896203 2.263445 17 C 3.898336 3.206197 3.329267 4.285082 2.262991 18 H 3.938865 3.095505 2.352783 3.940050 1.098637 19 H 5.092413 3.508305 3.528100 4.447612 3.208702 20 H 4.447207 4.060422 4.336247 5.090065 3.209277 21 H 5.475924 4.507654 3.811242 5.476526 1.098015 22 O 4.072797 3.617125 3.424452 4.672345 1.424612 23 O 4.672258 3.083226 2.508606 4.072552 1.424440 16 17 18 19 20 16 C 0.000000 17 C 1.389204 0.000000 18 H 2.943094 2.942915 0.000000 19 H 1.077334 2.212342 3.938092 0.000000 20 H 2.213087 1.077211 3.937961 2.689018 0.000000 21 H 3.065519 3.064706 1.800019 3.849405 3.850346 22 O 2.265115 1.392644 2.073852 3.241333 2.082063 23 O 1.393184 2.264721 2.073932 2.081968 3.242133 21 22 23 21 H 0.000000 22 O 2.072173 0.000000 23 O 2.072201 2.296022 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 -1.196099 -1.364638 0.076399 2 6 0 -2.110192 -0.701578 -0.727991 3 6 0 -2.108923 0.706184 -0.725845 4 6 0 -1.192061 1.364432 0.079884 5 1 0 -1.091214 -2.444665 -0.016302 6 1 0 -2.650219 -1.240370 -1.504202 7 1 0 -2.647939 1.248400 -1.500329 8 1 0 -1.086143 2.444751 -0.008351 9 6 0 -0.793116 -0.781679 1.415427 10 1 0 0.180330 -1.187008 1.712711 11 1 0 -1.507862 -1.145426 2.166717 12 6 0 -0.792455 0.776474 1.417991 13 1 0 0.180639 1.179910 1.718766 14 1 0 -1.508737 1.138406 2.168634 15 6 0 2.404848 -0.001351 0.418291 16 6 0 0.758217 0.696302 -0.969177 17 6 0 0.758951 -0.692899 -0.972360 18 1 0 2.202085 -0.003571 1.498053 19 1 0 0.507585 1.347316 -1.790161 20 1 0 0.505142 -1.341699 -1.793958 21 1 0 3.488051 -0.001421 0.238546 22 8 0 1.815526 -1.148140 -0.187591 23 8 0 1.816132 1.147877 -0.183138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100730 1.0126201 0.9485522 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 650.5122889072 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-TS-BERNY-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001158 0.000204 0.000270 Ang= -0.14 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) = -500.488668615 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.000084400 -0.000014031 -0.000015015 2 6 -0.000066891 0.000019471 -0.000022029 3 6 0.000066365 0.000001349 0.000012508 4 6 -0.000076970 -0.000029305 0.000024600 5 1 -0.000022480 -0.000003911 0.000007127 6 1 -0.000002632 0.000002937 0.000002332 7 1 0.000002826 0.000001573 -0.000003846 8 1 0.000022167 -0.000004371 -0.000019140 9 6 -0.000007850 0.000000845 0.000037163 10 1 0.000001074 -0.000005891 -0.000021207 11 1 0.000005424 0.000004636 -0.000001016 12 6 -0.000003827 0.000011237 -0.000015293 13 1 0.000025097 0.000008600 -0.000005343 14 1 0.000001356 -0.000001269 0.000003574 15 6 -0.000043038 0.000008470 -0.000038177 16 6 0.000121941 0.000011239 -0.000029770 17 6 -0.000113442 -0.000028588 0.000048864 18 1 -0.000017604 0.000000412 0.000007149 19 1 -0.000027459 0.000004920 0.000026525 20 1 0.000028340 -0.000005877 -0.000022753 21 1 -0.000000401 0.000008732 -0.000005630 22 8 0.000036209 0.000055473 0.000004942 23 8 -0.000012604 -0.000046652 0.000024437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121941 RMS 0.000033062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050618 RMS 0.000010133 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03913 0.00072 0.00122 0.00215 0.00379 Eigenvalues --- 0.00510 0.01368 0.01412 0.01472 0.01492 Eigenvalues --- 0.01794 0.01981 0.02294 0.02353 0.02515 Eigenvalues --- 0.02901 0.03110 0.03312 0.03326 0.03727 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06152 0.06462 Eigenvalues --- 0.08227 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12152 0.12715 0.15480 0.16199 Eigenvalues --- 0.16906 0.18891 0.23010 0.23906 0.25521 Eigenvalues --- 0.26021 0.27564 0.28225 0.29804 0.30385 Eigenvalues --- 0.30981 0.32065 0.33288 0.33981 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38804 0.38924 Eigenvalues --- 0.40715 0.40977 0.43196 Eigenvectors required to have negative eigenvalues: R11 R4 D89 D91 D95 1 0.57200 0.55806 0.17423 -0.16868 -0.15073 D98 R23 D87 D85 D30 1 0.14531 -0.13138 0.11987 -0.11289 0.10752 RFO step: Lambda0=3.511902859D-09 Lambda=-9.08515186D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084363 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62002 0.00005 0.00000 0.00043 0.00043 2.62046 R2 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 R3 2.86294 0.00001 0.00000 0.00029 0.00029 2.86323 R4 4.38048 -0.00002 0.00000 -0.00651 -0.00651 4.37397 R5 2.66029 -0.00001 0.00000 -0.00002 -0.00002 2.66027 R6 2.05662 0.00000 0.00000 -0.00004 -0.00004 2.05657 R7 2.62061 -0.00004 0.00000 -0.00042 -0.00042 2.62019 R8 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R9 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R10 2.86336 -0.00001 0.00000 -0.00030 -0.00030 2.86306 R11 4.37116 0.00000 0.00000 0.00622 0.00622 4.37738 R12 2.07032 0.00000 0.00000 -0.00006 -0.00006 2.07026 R13 2.07665 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R14 2.94449 0.00000 0.00000 0.00003 0.00003 2.94451 R15 4.44552 0.00000 0.00000 0.00012 0.00012 4.44564 R16 2.07021 0.00001 0.00000 0.00010 0.00010 2.07031 R17 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R18 4.44611 -0.00002 0.00000 0.00020 0.00020 4.44632 R19 2.07612 0.00000 0.00000 0.00002 0.00002 2.07614 R20 2.07495 0.00000 0.00000 0.00001 0.00001 2.07496 R21 2.69213 -0.00004 0.00000 -0.00030 -0.00030 2.69183 R22 2.69180 -0.00005 0.00000 0.00014 0.00013 2.69194 R23 2.62522 0.00000 0.00000 0.00001 0.00001 2.62523 R24 2.03587 -0.00001 0.00000 -0.00017 -0.00017 2.03570 R25 2.63274 -0.00003 0.00000 -0.00074 -0.00074 2.63199 R26 2.03563 0.00001 0.00000 0.00016 0.00016 2.03580 R27 2.63172 0.00000 0.00000 0.00070 0.00070 2.63242 A1 2.08103 0.00000 0.00000 -0.00028 -0.00028 2.08075 A2 2.09918 0.00000 0.00000 -0.00062 -0.00062 2.09855 A3 1.72640 0.00000 0.00000 0.00128 0.00128 1.72768 A4 2.01664 0.00000 0.00000 -0.00029 -0.00029 2.01634 A5 1.73924 0.00001 0.00000 0.00007 0.00007 1.73931 A6 1.63487 0.00000 0.00000 0.00135 0.00135 1.63622 A7 2.06776 -0.00002 0.00000 -0.00050 -0.00050 2.06726 A8 2.09923 0.00001 0.00000 0.00021 0.00021 2.09944 A9 2.09048 0.00001 0.00000 0.00009 0.00009 2.09057 A10 2.06706 0.00002 0.00000 0.00047 0.00047 2.06753 A11 2.09059 -0.00001 0.00000 -0.00007 -0.00007 2.09052 A12 2.09954 -0.00001 0.00000 -0.00021 -0.00021 2.09933 A13 2.08068 0.00000 0.00000 0.00025 0.00025 2.08093 A14 2.09818 0.00001 0.00000 0.00069 0.00069 2.09887 A15 1.72828 0.00000 0.00000 -0.00131 -0.00131 1.72697 A16 2.01619 0.00000 0.00000 0.00034 0.00034 2.01653 A17 1.73937 -0.00001 0.00000 -0.00027 -0.00027 1.73910 A18 1.63692 0.00000 0.00000 -0.00130 -0.00130 1.63562 A19 1.91115 -0.00001 0.00000 -0.00006 -0.00006 1.91109 A20 1.87956 0.00000 0.00000 -0.00018 -0.00018 1.87938 A21 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A22 1.84412 0.00000 0.00000 0.00016 0.00016 1.84428 A23 1.94889 0.00000 0.00000 0.00000 0.00000 1.94889 A24 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A25 2.15645 -0.00001 0.00000 -0.00031 -0.00031 2.15614 A26 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96751 A27 1.91115 0.00000 0.00000 0.00004 0.00005 1.91119 A28 1.87920 0.00000 0.00000 0.00021 0.00021 1.87942 A29 1.94883 0.00000 0.00000 0.00006 0.00006 1.94889 A30 1.90733 0.00000 0.00000 -0.00008 -0.00008 1.90725 A31 1.84435 0.00000 0.00000 -0.00015 -0.00015 1.84420 A32 2.15576 0.00000 0.00000 0.00022 0.00022 2.15598 A33 1.92086 0.00000 0.00000 0.00002 0.00002 1.92088 A34 1.91773 0.00000 0.00000 0.00023 0.00023 1.91796 A35 1.91805 0.00000 0.00000 -0.00024 -0.00024 1.91782 A36 1.91603 0.00000 0.00000 0.00016 0.00016 1.91620 A37 1.91628 -0.00001 0.00000 -0.00019 -0.00019 1.91610 A38 1.87435 0.00001 0.00000 0.00001 0.00001 1.87436 A39 1.86537 -0.00001 0.00000 -0.00147 -0.00147 1.86389 A40 1.54571 -0.00001 0.00000 -0.00227 -0.00227 1.54345 A41 1.86579 0.00000 0.00000 -0.00039 -0.00039 1.86540 A42 2.21762 0.00001 0.00000 0.00119 0.00119 2.21881 A43 1.90183 0.00001 0.00000 0.00072 0.00072 1.90256 A44 1.99406 0.00000 0.00000 0.00069 0.00069 1.99475 A45 1.86325 0.00001 0.00000 0.00147 0.00147 1.86472 A46 1.54261 0.00000 0.00000 0.00212 0.00212 1.54473 A47 1.86523 0.00002 0.00000 0.00045 0.00045 1.86568 A48 2.21920 0.00000 0.00000 -0.00101 -0.00101 2.21819 A49 1.90286 -0.00003 0.00000 -0.00077 -0.00077 1.90209 A50 1.99508 0.00001 0.00000 -0.00074 -0.00074 1.99434 A51 1.05422 0.00001 0.00000 0.00000 0.00000 1.05422 A52 1.82276 0.00000 0.00000 0.00018 0.00018 1.82295 A53 1.82322 0.00000 0.00000 -0.00024 -0.00024 1.82298 A54 1.86540 0.00001 0.00000 0.00016 0.00016 1.86557 A55 1.86560 0.00000 0.00000 -0.00012 -0.00012 1.86548 D1 -2.99555 0.00000 0.00000 -0.00101 -0.00101 -2.99656 D2 -0.09613 -0.00001 0.00000 -0.00192 -0.00192 -0.09806 D3 0.59960 0.00000 0.00000 0.00202 0.00202 0.60161 D4 -2.78417 0.00000 0.00000 0.00111 0.00111 -2.78306 D5 -1.13860 0.00001 0.00000 -0.00021 -0.00021 -1.13882 D6 1.76082 0.00000 0.00000 -0.00112 -0.00112 1.75969 D7 -2.74817 0.00000 0.00000 -0.00257 -0.00257 -2.75073 D8 1.53789 0.00000 0.00000 -0.00263 -0.00263 1.53526 D9 -0.56731 0.00000 0.00000 -0.00257 -0.00257 -0.56988 D10 0.83104 0.00001 0.00000 0.00035 0.00035 0.83139 D11 -1.16608 0.00001 0.00000 0.00028 0.00028 -1.16580 D12 3.01190 0.00001 0.00000 0.00034 0.00034 3.01224 D13 -0.95835 0.00000 0.00000 -0.00036 -0.00036 -0.95871 D14 -2.95547 0.00000 0.00000 -0.00042 -0.00042 -2.95590 D15 1.22251 0.00000 0.00000 -0.00037 -0.00037 1.22215 D16 0.98633 0.00000 0.00000 0.00025 0.00025 0.98658 D17 -1.25634 0.00000 0.00000 0.00025 0.00025 -1.25609 D18 3.02062 -0.00001 0.00000 0.00030 0.00030 3.02091 D19 3.11353 0.00001 0.00000 0.00035 0.00035 3.11388 D20 0.87085 0.00000 0.00000 0.00036 0.00036 0.87121 D21 -1.13537 -0.00001 0.00000 0.00041 0.00041 -1.13497 D22 -1.13297 0.00001 0.00000 0.00036 0.00036 -1.13261 D23 2.90754 0.00000 0.00000 0.00037 0.00037 2.90790 D24 0.90131 -0.00001 0.00000 0.00042 0.00042 0.90173 D25 0.00127 -0.00001 0.00000 -0.00185 -0.00185 -0.00058 D26 2.90068 -0.00001 0.00000 -0.00097 -0.00097 2.89972 D27 -2.89939 -0.00001 0.00000 -0.00096 -0.00096 -2.90036 D28 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D29 2.99719 0.00000 0.00000 -0.00125 -0.00125 2.99594 D30 -0.60251 0.00001 0.00000 0.00199 0.00199 -0.60053 D31 1.13902 0.00001 0.00000 -0.00018 -0.00018 1.13884 D32 0.09906 -0.00001 0.00000 -0.00216 -0.00216 0.09691 D33 2.78254 0.00000 0.00000 0.00108 0.00108 2.78362 D34 -1.75911 0.00001 0.00000 -0.00109 -0.00109 -1.76020 D35 0.57136 0.00000 0.00000 -0.00255 -0.00255 0.56881 D36 2.75223 0.00000 0.00000 -0.00250 -0.00250 2.74973 D37 -1.53375 0.00000 0.00000 -0.00254 -0.00254 -1.53629 D38 -3.01221 0.00001 0.00000 0.00055 0.00055 -3.01166 D39 -0.83134 0.00001 0.00000 0.00059 0.00059 -0.83075 D40 1.16586 0.00001 0.00000 0.00055 0.00055 1.16642 D41 -1.22172 0.00000 0.00000 -0.00035 -0.00035 -1.22207 D42 0.95915 0.00000 0.00000 -0.00031 -0.00031 0.95885 D43 2.95636 0.00000 0.00000 -0.00035 -0.00035 2.95601 D44 -0.98668 0.00000 0.00000 0.00020 0.00020 -0.98648 D45 1.25588 0.00000 0.00000 0.00033 0.00033 1.25621 D46 -3.02108 0.00000 0.00000 0.00028 0.00028 -3.02080 D47 -3.11410 0.00001 0.00000 0.00040 0.00040 -3.11370 D48 -0.87154 0.00001 0.00000 0.00053 0.00053 -0.87100 D49 1.13468 0.00000 0.00000 0.00048 0.00048 1.13517 D50 1.13238 0.00001 0.00000 0.00039 0.00039 1.13277 D51 -2.90824 0.00001 0.00000 0.00051 0.00052 -2.90772 D52 -0.90202 0.00001 0.00000 0.00047 0.00047 -0.90155 D53 1.77203 0.00000 0.00000 -0.00205 -0.00205 1.76998 D54 -2.49135 0.00000 0.00000 -0.00220 -0.00220 -2.49355 D55 -0.41956 0.00001 0.00000 -0.00207 -0.00207 -0.42163 D56 -0.00218 0.00000 0.00000 0.00269 0.00269 0.00051 D57 -2.16236 0.00000 0.00000 0.00265 0.00265 -2.15971 D58 2.08675 0.00000 0.00000 0.00285 0.00285 2.08960 D59 2.15795 -0.00001 0.00000 0.00265 0.00265 2.16060 D60 -0.00223 0.00000 0.00000 0.00261 0.00261 0.00038 D61 -2.03630 0.00000 0.00000 0.00281 0.00281 -2.03350 D62 -2.09144 0.00000 0.00000 0.00286 0.00286 -2.08858 D63 2.03157 0.00000 0.00000 0.00282 0.00282 2.03439 D64 -0.00251 0.00000 0.00000 0.00302 0.00302 0.00051 D65 0.45452 0.00000 0.00000 0.00094 0.00094 0.45546 D66 -1.26721 0.00000 0.00000 0.00132 0.00132 -1.26590 D67 -1.76881 0.00000 0.00000 -0.00196 -0.00196 -1.77076 D68 0.42289 0.00000 0.00000 -0.00199 -0.00199 0.42090 D69 2.49486 0.00000 0.00000 -0.00215 -0.00215 2.49271 D70 -0.45598 0.00000 0.00000 0.00087 0.00087 -0.45511 D71 1.26498 0.00001 0.00000 0.00121 0.00121 1.26619 D72 -2.59517 -0.00001 0.00000 -0.00029 -0.00029 -2.59545 D73 2.59555 -0.00001 0.00000 -0.00027 -0.00027 2.59528 D74 -0.48325 -0.00001 0.00000 0.00008 0.00008 -0.48317 D75 -1.57572 -0.00001 0.00000 0.00009 0.00009 -1.57563 D76 1.57558 0.00000 0.00000 0.00009 0.00009 1.57566 D77 0.48311 0.00000 0.00000 0.00010 0.00010 0.48321 D78 1.92929 0.00000 0.00000 -0.00069 -0.00069 1.92860 D79 -2.23908 0.00000 0.00000 -0.00041 -0.00041 -2.23949 D80 -0.15644 0.00000 0.00000 -0.00054 -0.00054 -0.15698 D81 -1.92827 -0.00001 0.00000 -0.00076 -0.00076 -1.92903 D82 2.23973 -0.00001 0.00000 -0.00051 -0.00051 2.23921 D83 0.15725 -0.00001 0.00000 -0.00061 -0.00061 0.15663 D84 0.00007 -0.00001 0.00000 -0.00010 -0.00010 -0.00003 D85 1.76325 0.00001 0.00000 0.00349 0.00349 1.76675 D86 -2.00903 -0.00002 0.00000 -0.00101 -0.00101 -2.01004 D87 -1.76829 0.00001 0.00000 0.00361 0.00361 -1.76468 D88 -0.00511 0.00003 0.00000 0.00720 0.00720 0.00209 D89 2.50579 0.00000 0.00000 0.00269 0.00270 2.50849 D90 2.01042 -0.00001 0.00000 -0.00096 -0.00096 2.00945 D91 -2.50958 0.00001 0.00000 0.00263 0.00262 -2.50696 D92 0.00132 -0.00002 0.00000 -0.00188 -0.00188 -0.00056 D93 1.91106 0.00001 0.00000 -0.00004 -0.00004 1.91102 D94 -0.09902 0.00001 0.00000 0.00153 0.00153 -0.09749 D95 -2.69298 -0.00001 0.00000 -0.00260 -0.00260 -2.69558 D96 -1.91091 0.00001 0.00000 -0.00010 -0.00010 -1.91101 D97 0.09691 0.00001 0.00000 0.00148 0.00148 0.09839 D98 2.69662 -0.00001 0.00000 -0.00250 -0.00250 2.69412 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003430 0.001800 NO RMS Displacement 0.000844 0.001200 YES Predicted change in Energy=-4.525012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175926 -1.364178 0.115946 2 6 0 -2.118383 -0.703433 -0.657415 3 6 0 -2.118263 0.704321 -0.657126 4 6 0 -1.176374 1.364855 0.116859 5 1 0 -1.073840 -2.444368 0.021875 6 1 0 -2.683853 -1.243765 -1.414162 7 1 0 -2.683615 1.245021 -1.413716 8 1 0 -1.073737 2.444986 0.022811 9 6 0 -0.729895 -0.779047 1.440476 10 1 0 0.252830 -1.183592 1.706532 11 1 0 -1.419842 -1.142001 2.214928 12 6 0 -0.729781 0.779122 1.440830 13 1 0 0.253131 1.183413 1.706700 14 1 0 -1.419303 1.141789 2.215824 15 6 0 2.432192 -0.000701 0.334592 16 6 0 0.740255 0.694438 -0.997959 17 6 0 0.739463 -0.694774 -0.997865 18 1 0 2.266129 -0.000683 1.420617 19 1 0 0.459965 1.344771 -1.809721 20 1 0 0.459986 -1.344399 -1.810546 21 1 0 3.508684 -0.000879 0.118228 22 8 0 1.822810 -1.148447 -0.248843 23 8 0 1.823350 1.147513 -0.248630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386685 0.000000 3 C 2.400901 1.407754 0.000000 4 C 2.729033 2.400978 1.386547 0.000000 5 H 1.089074 2.140878 3.386163 3.811787 0.000000 6 H 2.151644 1.088292 2.165186 3.379558 2.468965 7 H 3.379484 2.165168 1.088306 2.151464 4.273628 8 H 3.811672 3.386228 2.140856 1.089065 4.889355 9 C 1.515157 2.516895 2.920253 2.558832 2.214503 10 H 2.145674 3.382521 3.843589 3.326300 2.487505 11 H 2.124755 2.988420 3.485023 3.278032 2.573978 12 C 2.558925 2.920414 2.516922 1.515067 3.538743 13 H 3.326097 3.843606 3.382412 2.145693 4.214296 14 H 3.278504 3.485550 2.988940 2.124718 4.218208 15 C 3.863339 4.710164 4.710330 3.864441 4.285040 16 C 3.024968 3.200285 2.878783 2.316408 3.766047 17 C 2.314604 2.878067 3.200027 3.025742 2.718275 18 H 3.925433 4.902654 4.902748 3.926233 4.368463 19 H 3.704421 3.488672 2.895844 2.527790 4.479384 20 H 2.527443 2.896296 3.489268 3.705754 2.630650 21 H 4.878950 5.723556 5.723724 4.880061 5.194175 22 O 3.028536 3.987226 4.373957 3.930080 3.184852 23 O 3.929015 4.373827 3.987430 3.029713 4.622606 6 7 8 9 10 6 H 0.000000 7 H 2.488786 0.000000 8 H 4.273669 2.468853 0.000000 9 C 3.490397 4.007529 3.538699 0.000000 10 H 4.285611 4.925122 4.214413 1.095533 0.000000 11 H 3.844265 4.523500 4.218014 1.098881 1.748722 12 C 4.007673 3.490410 2.214540 1.558169 2.210966 13 H 4.925124 4.285472 2.487494 2.210987 2.367006 14 H 4.524019 3.844828 2.574305 2.183130 2.909090 15 C 5.547726 5.547963 4.286039 3.439128 2.833915 16 C 3.956560 3.492690 2.719735 3.206004 3.328491 17 C 3.491960 3.956413 3.766639 2.848091 2.790972 18 H 5.838111 5.838252 4.369195 3.095545 2.352529 19 H 4.091525 3.169995 2.630758 4.060807 4.335847 20 H 3.170326 4.092041 4.480283 3.507788 3.526841 21 H 6.499269 6.499515 5.195184 4.507709 3.810788 22 O 4.655863 5.233879 4.623478 3.083271 2.507901 23 O 5.233693 4.656143 3.185942 3.617149 3.423922 11 12 13 14 15 11 H 0.000000 12 C 2.183146 0.000000 13 H 2.909413 1.095561 0.000000 14 H 2.283790 1.098901 1.748706 0.000000 15 C 4.435809 3.439472 2.834276 4.436027 0.000000 16 C 4.284994 2.848837 2.791339 3.897719 2.263087 17 C 3.896749 3.205977 3.328480 4.284978 2.263297 18 H 3.939533 3.095801 2.352890 3.939544 1.098649 19 H 5.090728 3.507355 3.526193 4.447231 3.209058 20 H 4.447376 4.061567 4.336317 5.091611 3.208853 21 H 5.476192 4.508022 3.811092 5.476372 1.098020 22 O 4.072469 3.617491 3.424269 4.672372 1.424453 23 O 4.672182 3.083580 2.508026 4.072881 1.424511 16 17 18 19 20 16 C 0.000000 17 C 1.389212 0.000000 18 H 2.942957 2.943047 0.000000 19 H 1.077244 2.212911 3.937964 0.000000 20 H 2.212623 1.077297 3.938037 2.689170 0.000000 21 H 3.064888 3.065247 1.800045 3.849994 3.849646 22 O 2.264802 1.393016 2.073883 3.241886 2.081971 23 O 1.392791 2.264991 2.073835 2.082003 3.241599 21 22 23 21 H 0.000000 22 O 2.072155 0.000000 23 O 2.072134 2.295960 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 -1.193342 -1.364488 0.078768 2 6 0 -2.109338 -0.704692 -0.726536 3 6 0 -2.109717 0.703062 -0.727346 4 6 0 -1.194769 1.364545 0.077528 5 1 0 -1.087758 -2.444712 -0.010951 6 1 0 -2.648707 -1.245818 -1.501549 7 1 0 -2.649350 1.242967 -1.503044 8 1 0 -1.089385 2.444641 -0.013842 9 6 0 -0.792558 -0.778169 1.417164 10 1 0 0.180748 -1.182142 1.716616 11 1 0 -1.508173 -1.140783 2.168127 12 6 0 -0.792998 0.780000 1.416302 13 1 0 0.180221 1.184863 1.714940 14 1 0 -1.508458 1.143006 2.167252 15 6 0 2.404846 0.000506 0.418229 16 6 0 0.758695 0.693984 -0.971317 17 6 0 0.758383 -0.695227 -0.970162 18 1 0 2.202153 0.001299 1.498017 19 1 0 0.505789 1.343587 -1.792602 20 1 0 0.506772 -1.345583 -1.791318 21 1 0 3.488038 0.000563 0.238390 22 8 0 1.815940 -1.147918 -0.184579 23 8 0 1.815674 1.148041 -0.186147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100979 1.0126410 0.9485759 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 650.5180052309 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-TS-BERNY-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001218 -0.000002 -0.000287 Ang= 0.14 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) = -500.488668880 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 -0.000026158 0.000014235 0.000005296 2 6 0.000029302 0.000003164 0.000010011 3 6 -0.000036864 -0.000014685 -0.000012605 4 6 0.000051784 0.000009476 -0.000008676 5 1 0.000007500 0.000001495 -0.000006532 6 1 0.000001908 -0.000000318 -0.000002601 7 1 -0.000000866 -0.000001854 0.000000667 8 1 -0.000015080 0.000002667 0.000005119 9 6 -0.000002122 -0.000005284 -0.000003574 10 1 0.000013974 -0.000003434 -0.000007355 11 1 0.000000391 0.000000060 0.000001216 12 6 -0.000004812 -0.000001476 0.000025755 13 1 0.000003001 0.000002012 -0.000021593 14 1 0.000005831 -0.000001819 0.000001587 15 6 -0.000023752 -0.000005703 -0.000015321 16 6 -0.000063006 0.000027257 0.000026269 17 6 0.000051788 -0.000017153 -0.000009843 18 1 -0.000012761 -0.000000725 0.000002948 19 1 0.000015377 0.000000566 -0.000014684 20 1 -0.000009934 0.000001423 0.000008573 21 1 -0.000000235 -0.000004475 -0.000000442 22 8 -0.000003329 0.000023493 0.000014637 23 8 0.000018060 -0.000028922 0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063006 RMS 0.000017205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026943 RMS 0.000005317 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00104 0.00110 0.00219 0.00481 Eigenvalues --- 0.00519 0.01369 0.01408 0.01470 0.01492 Eigenvalues --- 0.01790 0.01988 0.02301 0.02351 0.02528 Eigenvalues --- 0.02900 0.03115 0.03312 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05448 0.05458 0.06147 0.06463 Eigenvalues --- 0.08227 0.08331 0.08877 0.09343 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15487 0.16205 Eigenvalues --- 0.16908 0.18902 0.23028 0.23913 0.25532 Eigenvalues --- 0.26021 0.27568 0.28228 0.29805 0.30385 Eigenvalues --- 0.30981 0.32066 0.33292 0.33988 0.35163 Eigenvalues --- 0.35184 0.36042 0.36145 0.38809 0.38925 Eigenvalues --- 0.40743 0.40981 0.43197 Eigenvectors required to have negative eigenvalues: R11 R4 D89 D91 D95 1 0.56587 0.56392 0.17191 -0.17127 -0.14999 D98 R23 D87 D85 D30 1 0.14942 -0.13124 0.11600 -0.11534 0.10625 RFO step: Lambda0=5.850801330D-09 Lambda=-2.31618526D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051649 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62046 -0.00002 0.00000 -0.00016 -0.00016 2.62030 R2 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R3 2.86323 -0.00001 0.00000 -0.00007 -0.00007 2.86316 R4 4.37397 0.00000 0.00000 0.00193 0.00193 4.37589 R5 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R6 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R7 2.62019 0.00003 0.00000 0.00011 0.00011 2.62030 R8 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R9 2.05803 0.00000 0.00000 0.00001 0.00001 2.05805 R10 2.86306 0.00001 0.00000 0.00010 0.00010 2.86316 R11 4.37738 -0.00001 0.00000 -0.00148 -0.00148 4.37589 R12 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R13 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R14 2.94451 0.00000 0.00000 0.00002 0.00002 2.94453 R15 4.44564 -0.00001 0.00000 -0.00393 -0.00393 4.44171 R16 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R17 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R18 4.44632 0.00000 0.00000 -0.00464 -0.00464 4.44168 R19 2.07614 0.00000 0.00000 0.00003 0.00003 2.07618 R20 2.07496 0.00000 0.00000 -0.00003 -0.00003 2.07492 R21 2.69183 -0.00003 0.00000 -0.00004 -0.00004 2.69179 R22 2.69194 -0.00001 0.00000 -0.00014 -0.00014 2.69179 R23 2.62523 0.00001 0.00000 0.00001 0.00001 2.62524 R24 2.03570 0.00001 0.00000 0.00005 0.00005 2.03575 R25 2.63199 0.00000 0.00000 0.00020 0.00020 2.63219 R26 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R27 2.63242 -0.00001 0.00000 -0.00022 -0.00022 2.63220 A1 2.08075 0.00000 0.00000 0.00007 0.00007 2.08082 A2 2.09855 0.00000 0.00000 0.00022 0.00021 2.09877 A3 1.72768 0.00000 0.00000 -0.00032 -0.00032 1.72736 A4 2.01634 0.00000 0.00000 0.00008 0.00008 2.01642 A5 1.73931 0.00000 0.00000 -0.00003 -0.00003 1.73928 A6 1.63622 0.00000 0.00000 -0.00046 -0.00046 1.63575 A7 2.06726 0.00001 0.00000 0.00015 0.00015 2.06741 A8 2.09944 -0.00001 0.00000 -0.00006 -0.00006 2.09939 A9 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A10 2.06753 -0.00001 0.00000 -0.00012 -0.00012 2.06741 A11 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A12 2.09933 0.00001 0.00000 0.00005 0.00005 2.09939 A13 2.08093 0.00000 0.00000 -0.00012 -0.00012 2.08082 A14 2.09887 0.00000 0.00000 -0.00009 -0.00009 2.09878 A15 1.72697 0.00000 0.00000 0.00039 0.00039 1.72736 A16 2.01653 0.00000 0.00000 -0.00010 -0.00010 2.01643 A17 1.73910 0.00001 0.00000 0.00017 0.00017 1.73927 A18 1.63562 0.00000 0.00000 0.00013 0.00013 1.63575 A19 1.91109 0.00000 0.00000 -0.00009 -0.00009 1.91100 A20 1.87938 0.00000 0.00000 0.00008 0.00008 1.87946 A21 1.96753 0.00000 0.00000 0.00000 0.00000 1.96752 A22 1.84428 0.00000 0.00000 0.00000 0.00000 1.84428 A23 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A24 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A25 2.15614 0.00000 0.00000 -0.00037 -0.00037 2.15577 A26 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A27 1.91119 0.00000 0.00000 -0.00020 -0.00020 1.91100 A28 1.87942 0.00000 0.00000 0.00005 0.00005 1.87947 A29 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A30 1.90725 0.00000 0.00000 0.00004 0.00004 1.90729 A31 1.84420 0.00000 0.00000 0.00007 0.00007 1.84427 A32 2.15598 0.00000 0.00000 -0.00019 -0.00019 2.15579 A33 1.92088 0.00000 0.00000 0.00003 0.00003 1.92090 A34 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A35 1.91782 0.00000 0.00000 0.00007 0.00007 1.91789 A36 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A37 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A38 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87433 A39 1.86389 0.00000 0.00000 0.00041 0.00041 1.86430 A40 1.54345 0.00000 0.00000 0.00071 0.00071 1.54416 A41 1.86540 0.00001 0.00000 0.00013 0.00013 1.86553 A42 2.21881 0.00000 0.00000 -0.00028 -0.00028 2.21853 A43 1.90256 -0.00001 0.00000 -0.00027 -0.00027 1.90228 A44 1.99475 0.00001 0.00000 -0.00022 -0.00022 1.99453 A45 1.86472 0.00000 0.00000 -0.00043 -0.00043 1.86429 A46 1.54473 0.00000 0.00000 -0.00055 -0.00055 1.54418 A47 1.86568 0.00000 0.00000 -0.00016 -0.00016 1.86552 A48 2.21819 0.00000 0.00000 0.00033 0.00033 2.21852 A49 1.90209 0.00000 0.00000 0.00019 0.00019 1.90228 A50 1.99434 0.00000 0.00000 0.00020 0.00020 1.99453 A51 1.05422 0.00000 0.00000 0.00115 0.00115 1.05538 A52 1.82295 0.00000 0.00000 0.00080 0.00080 1.82374 A53 1.82298 0.00000 0.00000 0.00077 0.00077 1.82374 A54 1.86557 0.00000 0.00000 -0.00010 -0.00010 1.86546 A55 1.86548 0.00000 0.00000 -0.00001 -0.00001 1.86546 D1 -2.99656 0.00000 0.00000 0.00023 0.00023 -2.99634 D2 -0.09806 0.00000 0.00000 0.00053 0.00053 -0.09753 D3 0.60161 0.00000 0.00000 -0.00069 -0.00069 0.60093 D4 -2.78306 0.00000 0.00000 -0.00038 -0.00038 -2.78345 D5 -1.13882 0.00000 0.00000 0.00001 0.00001 -1.13881 D6 1.75969 0.00000 0.00000 0.00031 0.00031 1.76000 D7 -2.75073 0.00000 0.00000 0.00070 0.00070 -2.75003 D8 1.53526 0.00000 0.00000 0.00071 0.00071 1.53597 D9 -0.56988 0.00000 0.00000 0.00067 0.00067 -0.56921 D10 0.83139 0.00000 0.00000 -0.00017 -0.00017 0.83122 D11 -1.16580 0.00000 0.00000 -0.00017 -0.00017 -1.16597 D12 3.01224 0.00000 0.00000 -0.00021 -0.00021 3.01203 D13 -0.95871 0.00000 0.00000 0.00008 0.00008 -0.95862 D14 -2.95590 0.00000 0.00000 0.00009 0.00009 -2.95581 D15 1.22215 0.00000 0.00000 0.00005 0.00005 1.22219 D16 0.98658 0.00000 0.00000 -0.00008 -0.00008 0.98650 D17 -1.25609 0.00000 0.00000 -0.00014 -0.00014 -1.25623 D18 3.02091 0.00000 0.00000 -0.00015 -0.00015 3.02077 D19 3.11388 0.00000 0.00000 -0.00011 -0.00011 3.11377 D20 0.87121 0.00000 0.00000 -0.00017 -0.00017 0.87104 D21 -1.13497 0.00000 0.00000 -0.00018 -0.00018 -1.13515 D22 -1.13261 -0.00001 0.00000 -0.00014 -0.00014 -1.13275 D23 2.90790 0.00000 0.00000 -0.00020 -0.00020 2.90770 D24 0.90173 0.00000 0.00000 -0.00021 -0.00021 0.90152 D25 -0.00058 0.00001 0.00000 0.00057 0.00057 -0.00001 D26 2.89972 0.00000 0.00000 0.00035 0.00035 2.90007 D27 -2.90036 0.00000 0.00000 0.00028 0.00028 -2.90008 D28 -0.00006 0.00000 0.00000 0.00006 0.00006 -0.00001 D29 2.99594 0.00000 0.00000 0.00039 0.00039 2.99633 D30 -0.60053 0.00000 0.00000 -0.00039 -0.00039 -0.60091 D31 1.13884 0.00000 0.00000 -0.00002 -0.00002 1.13882 D32 0.09691 0.00001 0.00000 0.00061 0.00061 0.09752 D33 2.78362 0.00000 0.00000 -0.00016 -0.00016 2.78346 D34 -1.76020 0.00000 0.00000 0.00021 0.00021 -1.75999 D35 0.56881 0.00000 0.00000 0.00038 0.00038 0.56920 D36 2.74973 0.00000 0.00000 0.00028 0.00028 2.75001 D37 -1.53629 0.00000 0.00000 0.00029 0.00029 -1.53600 D38 -3.01166 -0.00001 0.00000 -0.00037 -0.00037 -3.01203 D39 -0.83075 -0.00001 0.00000 -0.00047 -0.00047 -0.83122 D40 1.16642 -0.00001 0.00000 -0.00046 -0.00046 1.16596 D41 -1.22207 0.00000 0.00000 -0.00013 -0.00013 -1.22220 D42 0.95885 0.00000 0.00000 -0.00023 -0.00023 0.95861 D43 2.95601 0.00000 0.00000 -0.00022 -0.00022 2.95579 D44 -0.98648 0.00000 0.00000 -0.00002 -0.00002 -0.98650 D45 1.25621 0.00000 0.00000 0.00002 0.00002 1.25623 D46 -3.02080 0.00001 0.00000 0.00003 0.00003 -3.02077 D47 -3.11370 0.00000 0.00000 -0.00007 -0.00007 -3.11376 D48 -0.87100 0.00000 0.00000 -0.00002 -0.00002 -0.87103 D49 1.13517 0.00001 0.00000 -0.00001 -0.00001 1.13515 D50 1.13277 0.00000 0.00000 -0.00002 -0.00002 1.13275 D51 -2.90772 0.00000 0.00000 0.00002 0.00002 -2.90770 D52 -0.90155 0.00001 0.00000 0.00003 0.00003 -0.90152 D53 1.76998 0.00000 0.00000 0.00127 0.00127 1.77125 D54 -2.49355 0.00000 0.00000 0.00131 0.00131 -2.49223 D55 -0.42163 0.00000 0.00000 0.00132 0.00132 -0.42031 D56 0.00051 0.00000 0.00000 -0.00050 -0.00050 0.00001 D57 -2.15971 0.00000 0.00000 -0.00027 -0.00027 -2.15998 D58 2.08960 0.00000 0.00000 -0.00040 -0.00040 2.08920 D59 2.16060 0.00000 0.00000 -0.00060 -0.00060 2.16000 D60 0.00038 0.00000 0.00000 -0.00037 -0.00037 0.00001 D61 -2.03350 0.00000 0.00000 -0.00050 -0.00050 -2.03399 D62 -2.08858 0.00000 0.00000 -0.00059 -0.00059 -2.08917 D63 2.03439 0.00000 0.00000 -0.00036 -0.00036 2.03403 D64 0.00051 0.00000 0.00000 -0.00049 -0.00049 0.00002 D65 0.45546 0.00000 0.00000 -0.00106 -0.00106 0.45440 D66 -1.26590 0.00000 0.00000 -0.00172 -0.00172 -1.26762 D67 -1.77076 0.00000 0.00000 -0.00049 -0.00049 -1.77125 D68 0.42090 -0.00001 0.00000 -0.00060 -0.00060 0.42030 D69 2.49271 0.00000 0.00000 -0.00050 -0.00050 2.49222 D70 -0.45511 0.00000 0.00000 0.00072 0.00072 -0.45440 D71 1.26619 0.00000 0.00000 0.00144 0.00144 1.26762 D72 -2.59545 0.00001 0.00000 0.00081 0.00082 -2.59464 D73 2.59528 0.00000 0.00000 -0.00064 -0.00064 2.59464 D74 -0.48317 0.00000 0.00000 0.00073 0.00073 -0.48244 D75 -1.57563 0.00000 0.00000 -0.00072 -0.00072 -1.57635 D76 1.57566 0.00001 0.00000 0.00069 0.00069 1.57635 D77 0.48321 0.00000 0.00000 -0.00076 -0.00076 0.48245 D78 1.92860 0.00000 0.00000 -0.00107 -0.00107 1.92753 D79 -2.23949 0.00000 0.00000 -0.00111 -0.00111 -2.24060 D80 -0.15698 0.00000 0.00000 -0.00110 -0.00110 -0.15808 D81 -1.92903 0.00000 0.00000 0.00151 0.00151 -1.92752 D82 2.23921 0.00000 0.00000 0.00140 0.00140 2.24061 D83 0.15663 0.00000 0.00000 0.00145 0.00145 0.15808 D84 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D85 1.76675 0.00000 0.00000 -0.00091 -0.00091 1.76583 D86 -2.01004 0.00000 0.00000 0.00035 0.00035 -2.00969 D87 -1.76468 -0.00001 0.00000 -0.00114 -0.00113 -1.76582 D88 0.00209 -0.00001 0.00000 -0.00208 -0.00208 0.00001 D89 2.50849 -0.00001 0.00000 -0.00081 -0.00081 2.50767 D90 2.00945 0.00001 0.00000 0.00025 0.00025 2.00971 D91 -2.50696 0.00000 0.00000 -0.00069 -0.00069 -2.50765 D92 -0.00056 0.00001 0.00000 0.00057 0.00057 0.00001 D93 1.91102 0.00000 0.00000 -0.00085 -0.00085 1.91017 D94 -0.09749 -0.00001 0.00000 -0.00125 -0.00125 -0.09874 D95 -2.69558 0.00001 0.00000 -0.00004 -0.00004 -2.69562 D96 -1.91101 0.00000 0.00000 0.00083 0.00083 -1.91018 D97 0.09839 -0.00001 0.00000 0.00034 0.00034 0.09872 D98 2.69412 0.00000 0.00000 0.00147 0.00147 2.69560 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003798 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-1.128827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176345 -1.364363 0.116163 2 6 0 -2.118504 -0.703433 -0.657255 3 6 0 -2.118268 0.704322 -0.657035 4 6 0 -1.175894 1.364695 0.116599 5 1 0 -1.074261 -2.444537 0.021950 6 1 0 -2.684144 -1.243732 -1.413907 7 1 0 -2.683723 1.245048 -1.413520 8 1 0 -1.073449 2.444865 0.022718 9 6 0 -0.729542 -0.779205 1.440379 10 1 0 0.253318 -1.183860 1.705827 11 1 0 -1.419034 -1.142034 2.215303 12 6 0 -0.729278 0.778972 1.440627 13 1 0 0.253722 1.183211 1.706191 14 1 0 -1.418631 1.141791 2.215680 15 6 0 2.431540 -0.000467 0.335011 16 6 0 0.739993 0.694634 -0.998078 17 6 0 0.739765 -0.694584 -0.998300 18 1 0 2.264119 -0.000607 1.420847 19 1 0 0.460222 1.344812 -1.810180 20 1 0 0.459791 -1.344406 -1.810618 21 1 0 3.508277 -0.000611 0.119966 22 8 0 1.822961 -1.148199 -0.249242 23 8 0 1.823345 1.147651 -0.248890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386603 0.000000 3 C 2.400940 1.407755 0.000000 4 C 2.729058 2.400941 1.386604 0.000000 5 H 1.089070 2.140843 3.386191 3.811763 0.000000 6 H 2.151541 1.088299 2.165176 3.379521 2.468875 7 H 3.379519 2.165176 1.088299 2.151541 4.273638 8 H 3.811762 3.386190 2.140841 1.089071 4.889402 9 C 1.515121 2.516948 2.920369 2.558893 2.214522 10 H 2.145588 3.382382 3.843536 3.326173 2.487411 11 H 2.124787 2.988850 3.485439 3.278318 2.574138 12 C 2.558898 2.920374 2.516953 1.515120 3.538739 13 H 3.326170 3.843534 3.382382 2.145586 4.214352 14 H 3.278335 3.485460 2.988873 2.124794 4.218151 15 C 3.863281 4.709740 4.709738 3.863282 4.285105 16 C 3.025451 3.200275 2.878552 2.315623 3.766480 17 C 2.315623 2.878557 3.200275 3.025456 2.719179 18 H 3.924133 4.901005 4.901003 3.924130 4.367435 19 H 3.705236 3.489179 2.896305 2.527795 4.480012 20 H 2.527810 2.896325 3.489188 3.705247 2.630952 21 H 4.879089 5.723521 5.723519 4.879091 5.194423 22 O 3.029205 3.987410 4.373948 3.929581 3.185582 23 O 3.929582 4.373951 3.987410 3.029212 4.623125 6 7 8 9 10 6 H 0.000000 7 H 2.488780 0.000000 8 H 4.273637 2.468870 0.000000 9 C 3.490445 4.007639 3.538737 0.000000 10 H 4.285442 4.925052 4.214358 1.095546 0.000000 11 H 3.844739 4.523932 4.218140 1.098887 1.748736 12 C 4.007643 3.490450 2.214524 1.558177 2.211004 13 H 4.925050 4.285441 2.487415 2.211004 2.367071 14 H 4.523953 3.844765 2.574148 2.183154 2.909298 15 C 5.547490 5.547484 4.285104 3.438126 2.832703 16 C 3.956627 3.492475 2.719173 3.205902 3.328167 17 C 3.492485 3.956622 3.766479 2.848365 2.790758 18 H 5.836652 5.836646 4.367431 3.093316 2.350452 19 H 4.092020 3.170439 2.630927 4.061172 4.335816 20 H 3.170465 4.092022 4.480013 3.507556 3.526158 21 H 6.499554 6.499547 5.194422 4.506530 3.809172 22 O 4.656133 5.233868 4.623122 3.083220 2.507458 23 O 5.233874 4.656126 3.185584 3.617131 3.423719 11 12 13 14 15 11 H 0.000000 12 C 2.183152 0.000000 13 H 2.909308 1.095546 0.000000 14 H 2.283825 1.098886 1.748730 0.000000 15 C 4.434591 3.438122 2.832688 4.434578 0.000000 16 C 4.284924 2.848360 2.790742 3.897160 2.263100 17 C 3.897163 3.205905 3.328157 4.284929 2.263100 18 H 3.936957 3.093309 2.350435 3.936937 1.098667 19 H 5.091220 3.507540 3.526134 4.447343 3.209005 20 H 4.447356 4.061184 4.335811 5.091239 3.209001 21 H 5.474640 4.506525 3.809157 5.474625 1.098001 22 O 4.072414 3.617122 3.423697 4.672024 1.424433 23 O 4.672037 3.083225 2.507454 4.072413 1.424435 16 17 18 19 20 16 C 0.000000 17 C 1.389219 0.000000 18 H 2.942366 2.942368 0.000000 19 H 1.077271 2.212788 3.937478 0.000000 20 H 2.212785 1.077271 3.937481 2.689218 0.000000 21 H 3.065417 3.065416 1.800061 3.850489 3.850481 22 O 2.264864 1.392899 2.073833 3.241711 2.081976 23 O 1.392896 2.264860 2.073837 2.081971 3.241700 21 22 23 21 H 0.000000 22 O 2.072091 0.000000 23 O 2.072089 2.295850 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 -1.194047 -1.364529 0.078232 2 6 0 -2.109647 -0.703875 -0.726679 3 6 0 -2.109644 0.703880 -0.726678 4 6 0 -1.194047 1.364529 0.078242 5 1 0 -1.088665 -2.444701 -0.012305 6 1 0 -2.649317 -1.244386 -1.501920 7 1 0 -2.649307 1.244395 -1.501921 8 1 0 -1.088662 2.444701 -0.012299 9 6 0 -0.792326 -0.779091 1.416691 10 1 0 0.181070 -1.183542 1.715255 11 1 0 -1.507545 -1.141913 2.167940 12 6 0 -0.792320 0.779087 1.416697 13 1 0 0.181082 1.183529 1.715251 14 1 0 -1.507520 1.141912 2.167962 15 6 0 2.404167 -0.000002 0.418614 16 6 0 0.758509 0.694611 -0.970969 17 6 0 0.758511 -0.694607 -0.970975 18 1 0 2.200161 -0.000001 1.498174 19 1 0 0.506227 1.344616 -1.792164 20 1 0 0.506242 -1.344602 -1.792181 21 1 0 3.487554 -0.000002 0.240065 22 8 0 1.815857 -1.147926 -0.185679 23 8 0 1.815861 1.147924 -0.185685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100725 1.0127367 0.9486746 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 650.5327668174 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-TS-BERNY-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000319 -0.000037 0.000079 Ang= -0.04 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) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000225 0.000001998 0.000000857 2 6 0.000000073 -0.000001184 0.000001076 3 6 0.000000664 0.000001292 0.000003198 4 6 -0.000001207 -0.000001517 -0.000000838 5 1 0.000000237 0.000000175 -0.000001959 6 1 0.000000892 0.000000217 -0.000000655 7 1 0.000000646 -0.000000141 -0.000000484 8 1 0.000000325 -0.000000135 -0.000001409 9 6 -0.000000105 -0.000000351 0.000001195 10 1 0.000000698 -0.000001064 -0.000000030 11 1 0.000000390 -0.000000430 0.000000836 12 6 0.000000428 -0.000000143 0.000000948 13 1 0.000001054 0.000001006 -0.000000265 14 1 -0.000000542 0.000000390 0.000000433 15 6 0.000003048 0.000000804 0.000000286 16 6 -0.000002019 0.000000463 -0.000002325 17 6 -0.000002626 -0.000001480 -0.000000713 18 1 -0.000001927 0.000000178 -0.000001306 19 1 -0.000000865 -0.000000026 0.000000280 20 1 -0.000001330 -0.000000604 0.000000829 21 1 -0.000000401 -0.000000087 -0.000000249 22 8 0.000000628 -0.000002735 -0.000001393 23 8 0.000002163 0.000003374 0.000001688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003374 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003228 RMS 0.000000626 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03860 0.00091 0.00106 0.00219 0.00481 Eigenvalues --- 0.00516 0.01369 0.01409 0.01473 0.01492 Eigenvalues --- 0.01786 0.01988 0.02302 0.02350 0.02529 Eigenvalues --- 0.02899 0.03115 0.03310 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05455 0.06142 0.06463 Eigenvalues --- 0.08227 0.08332 0.08879 0.09349 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15487 0.16207 Eigenvalues --- 0.16908 0.18911 0.23051 0.23913 0.25532 Eigenvalues --- 0.26021 0.27570 0.28227 0.29805 0.30385 Eigenvalues --- 0.30981 0.32067 0.33295 0.33995 0.35163 Eigenvalues --- 0.35184 0.36042 0.36145 0.38809 0.38925 Eigenvalues --- 0.40744 0.40984 0.43197 Eigenvectors required to have negative eigenvalues: R11 R4 D89 D91 D95 1 0.56596 0.56417 0.17151 -0.17081 -0.15025 D98 R23 D87 D85 D30 1 0.14956 -0.13095 0.11643 -0.11559 0.10659 RFO step: Lambda0=4.235958806D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006374 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R2 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R3 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R4 4.37589 0.00000 0.00000 -0.00001 -0.00001 4.37589 R5 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R6 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R7 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37589 0.00000 0.00000 -0.00001 -0.00001 4.37588 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44171 0.00000 0.00000 -0.00053 -0.00053 4.44118 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R17 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R18 4.44168 0.00000 0.00000 -0.00048 -0.00048 4.44120 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R22 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 A1 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A2 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A3 1.72736 0.00000 0.00000 -0.00001 -0.00001 1.72735 A4 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A5 1.73928 0.00000 0.00000 -0.00003 -0.00003 1.73924 A6 1.63575 0.00000 0.00000 0.00002 0.00002 1.63578 A7 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A8 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A9 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A10 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A11 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A12 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A13 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A14 2.09878 0.00000 0.00000 0.00000 0.00000 2.09877 A15 1.72736 0.00000 0.00000 -0.00001 -0.00001 1.72735 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A17 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A18 1.63575 0.00000 0.00000 0.00003 0.00003 1.63578 A19 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A20 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A21 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A22 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A23 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A24 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A25 2.15577 0.00000 0.00000 -0.00008 -0.00008 2.15570 A26 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A27 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A28 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87947 A29 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A30 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A31 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A32 2.15579 0.00000 0.00000 -0.00010 -0.00010 2.15569 A33 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A34 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A35 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A39 1.86430 0.00000 0.00000 0.00000 0.00000 1.86430 A40 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54414 A41 1.86553 0.00000 0.00000 0.00003 0.00003 1.86556 A42 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A43 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A46 1.54418 0.00000 0.00000 -0.00003 -0.00003 1.54414 A47 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A48 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A49 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A50 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A51 1.05538 0.00000 0.00000 0.00014 0.00014 1.05552 A52 1.82374 0.00000 0.00000 0.00021 0.00021 1.82395 A53 1.82374 0.00000 0.00000 0.00021 0.00021 1.82395 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D2 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D3 0.60093 0.00000 0.00000 0.00001 0.00001 0.60093 D4 -2.78345 0.00000 0.00000 -0.00004 -0.00004 -2.78349 D5 -1.13881 0.00000 0.00000 -0.00001 -0.00001 -1.13882 D6 1.76000 0.00000 0.00000 -0.00006 -0.00006 1.75994 D7 -2.75003 0.00000 0.00000 -0.00001 -0.00001 -2.75004 D8 1.53597 0.00000 0.00000 0.00000 0.00000 1.53597 D9 -0.56921 0.00000 0.00000 0.00000 0.00000 -0.56921 D10 0.83122 0.00000 0.00000 -0.00003 -0.00003 0.83118 D11 -1.16597 0.00000 0.00000 -0.00003 -0.00003 -1.16599 D12 3.01203 0.00000 0.00000 -0.00003 -0.00003 3.01201 D13 -0.95862 0.00000 0.00000 -0.00001 -0.00001 -0.95863 D14 -2.95581 0.00000 0.00000 -0.00001 -0.00001 -2.95581 D15 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D16 0.98650 0.00000 0.00000 0.00001 0.00001 0.98651 D17 -1.25623 0.00000 0.00000 0.00001 0.00001 -1.25622 D18 3.02077 0.00000 0.00000 0.00003 0.00003 3.02080 D19 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D20 0.87104 0.00000 0.00000 -0.00001 -0.00001 0.87103 D21 -1.13515 0.00000 0.00000 0.00001 0.00001 -1.13514 D22 -1.13275 0.00000 0.00000 0.00000 0.00000 -1.13274 D23 2.90770 0.00000 0.00000 0.00001 0.00001 2.90771 D24 0.90152 0.00000 0.00000 0.00002 0.00002 0.90154 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90003 D27 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90003 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D30 -0.60091 0.00000 0.00000 -0.00002 -0.00002 -0.60093 D31 1.13882 0.00000 0.00000 0.00001 0.00001 1.13882 D32 0.09752 0.00000 0.00000 0.00002 0.00002 0.09754 D33 2.78346 0.00000 0.00000 0.00003 0.00003 2.78349 D34 -1.75999 0.00000 0.00000 0.00005 0.00005 -1.75994 D35 0.56920 0.00000 0.00000 0.00002 0.00002 0.56922 D36 2.75001 0.00000 0.00000 0.00003 0.00003 2.75004 D37 -1.53600 0.00000 0.00000 0.00003 0.00003 -1.53596 D38 -3.01203 0.00000 0.00000 0.00003 0.00003 -3.01201 D39 -0.83122 0.00000 0.00000 0.00004 0.00004 -0.83118 D40 1.16596 0.00000 0.00000 0.00004 0.00004 1.16600 D41 -1.22220 0.00000 0.00000 0.00001 0.00001 -1.22219 D42 0.95861 0.00000 0.00000 0.00002 0.00002 0.95864 D43 2.95579 0.00000 0.00000 0.00003 0.00003 2.95582 D44 -0.98650 0.00000 0.00000 0.00000 0.00000 -0.98651 D45 1.25623 0.00000 0.00000 -0.00001 -0.00001 1.25622 D46 -3.02077 0.00000 0.00000 -0.00002 -0.00002 -3.02079 D47 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D48 -0.87103 0.00000 0.00000 0.00000 0.00000 -0.87102 D49 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13515 D50 1.13275 0.00000 0.00000 0.00000 0.00000 1.13275 D51 -2.90770 0.00000 0.00000 -0.00001 -0.00001 -2.90771 D52 -0.90152 0.00000 0.00000 -0.00002 -0.00002 -0.90154 D53 1.77125 0.00000 0.00000 0.00000 0.00000 1.77125 D54 -2.49223 0.00000 0.00000 0.00001 0.00001 -2.49222 D55 -0.42031 0.00000 0.00000 0.00001 0.00001 -0.42031 D56 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D57 -2.15998 0.00000 0.00000 -0.00002 -0.00002 -2.16000 D58 2.08920 0.00000 0.00000 -0.00002 -0.00002 2.08918 D59 2.16000 0.00000 0.00000 -0.00001 -0.00001 2.15999 D60 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D61 -2.03399 0.00000 0.00000 -0.00002 -0.00002 -2.03402 D62 -2.08917 0.00000 0.00000 -0.00001 -0.00001 -2.08919 D63 2.03403 0.00000 0.00000 -0.00002 -0.00002 2.03401 D64 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D65 0.45440 0.00000 0.00000 0.00002 0.00002 0.45442 D66 -1.26762 0.00000 0.00000 -0.00014 -0.00014 -1.26776 D67 -1.77125 0.00000 0.00000 0.00000 0.00000 -1.77125 D68 0.42030 0.00000 0.00000 0.00001 0.00001 0.42031 D69 2.49222 0.00000 0.00000 0.00001 0.00001 2.49223 D70 -0.45440 0.00000 0.00000 -0.00002 -0.00002 -0.45442 D71 1.26762 0.00000 0.00000 0.00014 0.00014 1.26776 D72 -2.59464 0.00000 0.00000 0.00010 0.00010 -2.59454 D73 2.59464 0.00000 0.00000 -0.00011 -0.00011 2.59453 D74 -0.48244 0.00000 0.00000 0.00011 0.00011 -0.48233 D75 -1.57635 0.00000 0.00000 -0.00011 -0.00011 -1.57645 D76 1.57635 0.00000 0.00000 0.00009 0.00009 1.57645 D77 0.48245 0.00000 0.00000 -0.00012 -0.00012 0.48233 D78 1.92753 0.00000 0.00000 -0.00029 -0.00029 1.92724 D79 -2.24060 0.00000 0.00000 -0.00028 -0.00028 -2.24088 D80 -0.15808 0.00000 0.00000 -0.00028 -0.00028 -0.15835 D81 -1.92752 0.00000 0.00000 0.00028 0.00028 -1.92724 D82 2.24061 0.00000 0.00000 0.00026 0.00026 2.24087 D83 0.15808 0.00000 0.00000 0.00027 0.00027 0.15835 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 1.76583 0.00000 0.00000 -0.00004 -0.00004 1.76579 D86 -2.00969 0.00000 0.00000 -0.00006 -0.00006 -2.00975 D87 -1.76582 0.00000 0.00000 0.00002 0.00002 -1.76580 D88 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D89 2.50767 0.00000 0.00000 -0.00003 -0.00003 2.50764 D90 2.00971 0.00000 0.00000 0.00004 0.00004 2.00974 D91 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50765 D92 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D93 1.91017 0.00000 0.00000 -0.00014 -0.00014 1.91003 D94 -0.09874 0.00000 0.00000 -0.00015 -0.00015 -0.09890 D95 -2.69562 0.00000 0.00000 -0.00015 -0.00015 -2.69577 D96 -1.91018 0.00000 0.00000 0.00016 0.00016 -1.91002 D97 0.09872 0.00000 0.00000 0.00018 0.00018 0.09891 D98 2.69560 0.00000 0.00000 0.00018 0.00018 2.69577 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000556 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-1.103206D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5151 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3156 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,18) 2.3505 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,18) 2.3504 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.2223 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.2506 -DE/DX = 0.0 ! ! A3 A(2,1,17) 98.9706 -DE/DX = 0.0 ! ! A4 A(5,1,9) 115.5325 -DE/DX = 0.0 ! ! A5 A(5,1,17) 99.6531 -DE/DX = 0.0 ! ! A6 A(9,1,17) 93.7218 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.454 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.2859 -DE/DX = 0.0 ! ! A9 A(3,2,6) 119.7791 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.454 -DE/DX = 0.0 ! ! A11 A(2,3,7) 119.7792 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.2859 -DE/DX = 0.0 ! ! A13 A(3,4,8) 119.2219 -DE/DX = 0.0 ! ! A14 A(3,4,12) 120.251 -DE/DX = 0.0 ! ! A15 A(3,4,16) 98.9702 -DE/DX = 0.0 ! ! A16 A(8,4,12) 115.5328 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.6527 -DE/DX = 0.0 ! ! A18 A(12,4,16) 93.7216 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.4922 -DE/DX = 0.0 ! ! A20 A(1,9,11) 107.6852 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.7308 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6694 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6646 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2793 -DE/DX = 0.0 ! ! A25 A(9,10,18) 123.5167 -DE/DX = 0.0 ! ! A26 A(4,12,9) 112.7304 -DE/DX = 0.0 ! ! A27 A(4,12,13) 109.4921 -DE/DX = 0.0 ! ! A28 A(4,12,14) 107.6858 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.6647 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.2794 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6689 -DE/DX = 0.0 ! ! A32 A(12,13,18) 123.5175 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0597 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.887 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8871 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7874 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7871 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3909 -DE/DX = 0.0 ! ! A39 A(4,16,17) 106.8164 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.4739 -DE/DX = 0.0 ! ! A41 A(4,16,23) 106.8868 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1122 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9927 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2782 -DE/DX = 0.0 ! ! A45 A(1,17,16) 106.8162 -DE/DX = 0.0 ! ! A46 A(1,17,20) 88.4747 -DE/DX = 0.0 ! ! A47 A(1,17,22) 106.8863 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1119 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9927 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2783 -DE/DX = 0.0 ! ! A51 A(10,18,13) 60.4686 -DE/DX = 0.0 ! ! A52 A(10,18,15) 104.4928 -DE/DX = 0.0 ! ! A53 A(13,18,15) 104.4928 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8832 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8833 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -171.6774 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -5.5879 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 34.4306 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -159.4799 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -65.2489 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) 100.8406 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -157.5651 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 88.0048 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -32.6134 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 47.6251 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -66.8049 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 172.5769 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -54.9251 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) -169.3552 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) 70.0266 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 56.5225 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -71.9768 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 173.0771 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) 178.4059 -DE/DX = 0.0 ! ! D20 D(5,1,17,20) 49.9067 -DE/DX = 0.0 ! ! D21 D(5,1,17,22) -65.0394 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) -64.9016 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) 166.5992 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) 51.6531 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0005 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 166.1616 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) -166.1624 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) -0.0003 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 171.6772 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -34.4298 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) 65.2494 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) 5.5875 -DE/DX = 0.0 ! ! D33 D(7,3,4,12) 159.4805 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) -100.8403 -DE/DX = 0.0 ! ! D35 D(3,4,12,9) 32.6125 -DE/DX = 0.0 ! ! D36 D(3,4,12,13) 157.564 -DE/DX = 0.0 ! ! D37 D(3,4,12,14) -88.0061 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) -172.5769 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -47.6254 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 66.8045 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) -70.0271 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) 54.9244 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) 169.3543 -DE/DX = 0.0 ! ! D44 D(3,4,16,17) -56.5226 -DE/DX = 0.0 ! ! D45 D(3,4,16,19) 71.9767 -DE/DX = 0.0 ! ! D46 D(3,4,16,23) -173.0775 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.4055 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) -49.9062 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) 65.0396 -DE/DX = 0.0 ! ! D50 D(12,4,16,17) 64.9018 -DE/DX = 0.0 ! ! D51 D(12,4,16,19) -166.5989 -DE/DX = 0.0 ! ! D52 D(12,4,16,23) -51.6532 -DE/DX = 0.0 ! ! D53 D(1,9,10,18) 101.4849 -DE/DX = 0.0 ! ! D54 D(11,9,10,18) -142.7944 -DE/DX = 0.0 ! ! D55 D(12,9,10,18) -24.0822 -DE/DX = 0.0 ! ! D56 D(1,9,12,4) 0.0004 -DE/DX = 0.0 ! ! D57 D(1,9,12,13) -123.7577 -DE/DX = 0.0 ! ! D58 D(1,9,12,14) 119.7024 -DE/DX = 0.0 ! ! D59 D(10,9,12,4) 123.7589 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 0.0008 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.5392 -DE/DX = 0.0 ! ! D62 D(11,9,12,4) -119.7007 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.5411 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 0.0012 -DE/DX = 0.0 ! ! D65 D(9,10,18,13) 26.0352 -DE/DX = 0.0 ! ! D66 D(9,10,18,15) -72.6293 -DE/DX = 0.0 ! ! D67 D(4,12,13,18) -101.4853 -DE/DX = 0.0 ! ! D68 D(9,12,13,18) 24.0814 -DE/DX = 0.0 ! ! D69 D(14,12,13,18) 142.7935 -DE/DX = 0.0 ! ! D70 D(12,13,18,10) -26.0349 -DE/DX = 0.0 ! ! D71 D(12,13,18,15) 72.6296 -DE/DX = 0.0 ! ! D72 D(21,15,18,10) -148.6619 -DE/DX = 0.0 ! ! D73 D(21,15,18,13) 148.6619 -DE/DX = 0.0 ! ! D74 D(22,15,18,10) -27.6418 -DE/DX = 0.0 ! ! D75 D(22,15,18,13) -90.318 -DE/DX = 0.0 ! ! D76 D(23,15,18,10) 90.3183 -DE/DX = 0.0 ! ! D77 D(23,15,18,13) 27.6422 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 110.4393 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -128.3771 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.0571 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -110.4388 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 128.3777 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.0575 -DE/DX = 0.0 ! ! D84 D(4,16,17,1) 0.0 -DE/DX = 0.0 ! ! D85 D(4,16,17,20) 101.1747 -DE/DX = 0.0 ! ! D86 D(4,16,17,22) -115.147 -DE/DX = 0.0 ! ! D87 D(19,16,17,1) -101.1739 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0008 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) 143.6791 -DE/DX = 0.0 ! ! D90 D(23,16,17,1) 115.1478 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) -143.6775 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) 0.0007 -DE/DX = 0.0 ! ! D93 D(4,16,23,15) 109.4447 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6575 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) -154.4477 -DE/DX = 0.0 ! ! D96 D(1,17,22,15) -109.4453 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6564 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) 154.4463 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176345 -1.364363 0.116163 2 6 0 -2.118504 -0.703433 -0.657255 3 6 0 -2.118268 0.704322 -0.657035 4 6 0 -1.175894 1.364695 0.116599 5 1 0 -1.074261 -2.444537 0.021950 6 1 0 -2.684144 -1.243732 -1.413907 7 1 0 -2.683723 1.245048 -1.413520 8 1 0 -1.073449 2.444865 0.022718 9 6 0 -0.729542 -0.779205 1.440379 10 1 0 0.253318 -1.183860 1.705827 11 1 0 -1.419034 -1.142034 2.215303 12 6 0 -0.729278 0.778972 1.440627 13 1 0 0.253722 1.183211 1.706191 14 1 0 -1.418631 1.141791 2.215680 15 6 0 2.431540 -0.000467 0.335011 16 6 0 0.739993 0.694634 -0.998078 17 6 0 0.739765 -0.694584 -0.998300 18 1 0 2.264119 -0.000607 1.420847 19 1 0 0.460222 1.344812 -1.810180 20 1 0 0.459791 -1.344406 -1.810618 21 1 0 3.508277 -0.000611 0.119966 22 8 0 1.822961 -1.148199 -0.249242 23 8 0 1.823345 1.147651 -0.248890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386603 0.000000 3 C 2.400940 1.407755 0.000000 4 C 2.729058 2.400941 1.386604 0.000000 5 H 1.089070 2.140843 3.386191 3.811763 0.000000 6 H 2.151541 1.088299 2.165176 3.379521 2.468875 7 H 3.379519 2.165176 1.088299 2.151541 4.273638 8 H 3.811762 3.386190 2.140841 1.089071 4.889402 9 C 1.515121 2.516948 2.920369 2.558893 2.214522 10 H 2.145588 3.382382 3.843536 3.326173 2.487411 11 H 2.124787 2.988850 3.485439 3.278318 2.574138 12 C 2.558898 2.920374 2.516953 1.515120 3.538739 13 H 3.326170 3.843534 3.382382 2.145586 4.214352 14 H 3.278335 3.485460 2.988873 2.124794 4.218151 15 C 3.863281 4.709740 4.709738 3.863282 4.285105 16 C 3.025451 3.200275 2.878552 2.315623 3.766480 17 C 2.315623 2.878557 3.200275 3.025456 2.719179 18 H 3.924133 4.901005 4.901003 3.924130 4.367435 19 H 3.705236 3.489179 2.896305 2.527795 4.480012 20 H 2.527810 2.896325 3.489188 3.705247 2.630952 21 H 4.879089 5.723521 5.723519 4.879091 5.194423 22 O 3.029205 3.987410 4.373948 3.929581 3.185582 23 O 3.929582 4.373951 3.987410 3.029212 4.623125 6 7 8 9 10 6 H 0.000000 7 H 2.488780 0.000000 8 H 4.273637 2.468870 0.000000 9 C 3.490445 4.007639 3.538737 0.000000 10 H 4.285442 4.925052 4.214358 1.095546 0.000000 11 H 3.844739 4.523932 4.218140 1.098887 1.748736 12 C 4.007643 3.490450 2.214524 1.558177 2.211004 13 H 4.925050 4.285441 2.487415 2.211004 2.367071 14 H 4.523953 3.844765 2.574148 2.183154 2.909298 15 C 5.547490 5.547484 4.285104 3.438126 2.832703 16 C 3.956627 3.492475 2.719173 3.205902 3.328167 17 C 3.492485 3.956622 3.766479 2.848365 2.790758 18 H 5.836652 5.836646 4.367431 3.093316 2.350452 19 H 4.092020 3.170439 2.630927 4.061172 4.335816 20 H 3.170465 4.092022 4.480013 3.507556 3.526158 21 H 6.499554 6.499547 5.194422 4.506530 3.809172 22 O 4.656133 5.233868 4.623122 3.083220 2.507458 23 O 5.233874 4.656126 3.185584 3.617131 3.423719 11 12 13 14 15 11 H 0.000000 12 C 2.183152 0.000000 13 H 2.909308 1.095546 0.000000 14 H 2.283825 1.098886 1.748730 0.000000 15 C 4.434591 3.438122 2.832688 4.434578 0.000000 16 C 4.284924 2.848360 2.790742 3.897160 2.263100 17 C 3.897163 3.205905 3.328157 4.284929 2.263100 18 H 3.936957 3.093309 2.350435 3.936937 1.098667 19 H 5.091220 3.507540 3.526134 4.447343 3.209005 20 H 4.447356 4.061184 4.335811 5.091239 3.209001 21 H 5.474640 4.506525 3.809157 5.474625 1.098001 22 O 4.072414 3.617122 3.423697 4.672024 1.424433 23 O 4.672037 3.083225 2.507454 4.072413 1.424435 16 17 18 19 20 16 C 0.000000 17 C 1.389219 0.000000 18 H 2.942366 2.942368 0.000000 19 H 1.077271 2.212788 3.937478 0.000000 20 H 2.212785 1.077271 3.937481 2.689218 0.000000 21 H 3.065417 3.065416 1.800061 3.850489 3.850481 22 O 2.264864 1.392899 2.073833 3.241711 2.081976 23 O 1.392896 2.264860 2.073837 2.081971 3.241700 21 22 23 21 H 0.000000 22 O 2.072091 0.000000 23 O 2.072089 2.295850 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 -1.194047 -1.364529 0.078232 2 6 0 -2.109647 -0.703875 -0.726679 3 6 0 -2.109644 0.703880 -0.726678 4 6 0 -1.194047 1.364529 0.078242 5 1 0 -1.088665 -2.444701 -0.012305 6 1 0 -2.649317 -1.244386 -1.501920 7 1 0 -2.649307 1.244395 -1.501921 8 1 0 -1.088662 2.444701 -0.012299 9 6 0 -0.792326 -0.779091 1.416691 10 1 0 0.181070 -1.183542 1.715255 11 1 0 -1.507545 -1.141913 2.167940 12 6 0 -0.792320 0.779087 1.416697 13 1 0 0.181082 1.183529 1.715251 14 1 0 -1.507520 1.141912 2.167962 15 6 0 2.404167 -0.000002 0.418614 16 6 0 0.758509 0.694611 -0.970969 17 6 0 0.758511 -0.694607 -0.970975 18 1 0 2.200161 -0.000001 1.498174 19 1 0 0.506227 1.344616 -1.792164 20 1 0 0.506242 -1.344602 -1.792181 21 1 0 3.487554 -0.000002 0.240065 22 8 0 1.815857 -1.147926 -0.185679 23 8 0 1.815861 1.147924 -0.185685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100725 1.0127367 0.9486746 ********************************************************************** 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999266 0.553421 -0.043943 -0.022710 0.361914 -0.052127 2 C 0.553421 4.906232 0.509926 -0.043944 -0.042416 0.367130 3 C -0.043943 0.509926 4.906229 0.553422 0.007379 -0.051751 4 C -0.022710 -0.043944 0.553422 4.999267 0.000137 0.006077 5 H 0.361914 -0.042416 0.007379 0.000137 0.613633 -0.007995 6 H -0.052127 0.367130 -0.051751 0.006077 -0.007995 0.624220 7 H 0.006077 -0.051751 0.367131 -0.052127 -0.000145 -0.007408 8 H 0.000137 0.007379 -0.042416 0.361913 -0.000004 -0.000145 9 C 0.374477 -0.023519 -0.031231 -0.033023 -0.051200 0.005698 10 H -0.033816 0.003493 0.001074 0.001389 -0.000666 -0.000199 11 H -0.039435 -0.005863 0.001688 0.002384 -0.000656 -0.000050 12 C -0.033023 -0.031230 -0.023519 0.374477 0.005215 -0.000156 13 H 0.001388 0.001074 0.003493 -0.033816 -0.000156 0.000017 14 H 0.002384 0.001688 -0.005863 -0.039434 -0.000112 -0.000001 15 C 0.000261 -0.000126 -0.000126 0.000261 -0.000038 0.000000 16 C -0.006323 -0.022835 -0.016895 0.109655 0.001100 -0.000074 17 C 0.109656 -0.016895 -0.022834 -0.006324 -0.008902 0.000631 18 H 0.000714 -0.000062 -0.000062 0.000714 0.000009 0.000000 19 H 0.001041 0.002106 -0.004214 -0.018627 -0.000034 0.000020 20 H -0.018627 -0.004214 0.002106 0.001041 -0.000380 0.000298 21 H -0.000074 0.000006 0.000006 -0.000074 0.000000 0.000000 22 O -0.010796 0.000580 0.000474 -0.000388 0.000523 -0.000014 23 O -0.000388 0.000474 0.000580 -0.010796 -0.000011 0.000001 7 8 9 10 11 12 1 C 0.006077 0.000137 0.374477 -0.033816 -0.039435 -0.033023 2 C -0.051751 0.007379 -0.023519 0.003493 -0.005863 -0.031230 3 C 0.367131 -0.042416 -0.031231 0.001074 0.001688 -0.023519 4 C -0.052127 0.361913 -0.033023 0.001389 0.002384 0.374477 5 H -0.000145 -0.000004 -0.051200 -0.000666 -0.000656 0.005215 6 H -0.007408 -0.000145 0.005698 -0.000199 -0.000050 -0.000156 7 H 0.624219 -0.007995 -0.000156 0.000017 -0.000001 0.005698 8 H -0.007995 0.613634 0.005215 -0.000156 -0.000112 -0.051200 9 C -0.000156 0.005215 5.060585 0.352747 0.375820 0.333678 10 H 0.000017 -0.000156 0.352747 0.605942 -0.042568 -0.027675 11 H -0.000001 -0.000112 0.375820 -0.042568 0.602096 -0.034061 12 C 0.005698 -0.051200 0.333678 -0.027675 -0.034061 5.060583 13 H -0.000199 -0.000666 -0.027674 -0.012411 0.004405 0.352747 14 H -0.000050 -0.000656 -0.034061 0.004405 -0.012447 0.375820 15 C 0.000000 -0.000038 -0.000447 -0.000292 -0.000014 -0.000447 16 C 0.000631 -0.008902 -0.014421 0.000553 0.000341 -0.004120 17 C -0.000074 0.001100 -0.004120 -0.010508 0.002064 -0.014420 18 H 0.000000 0.000009 0.000522 -0.001803 0.000088 0.000522 19 H 0.000298 -0.000380 0.000286 -0.000050 0.000003 0.000461 20 H 0.000020 -0.000034 0.000461 0.000522 -0.000059 0.000286 21 H 0.000000 0.000000 0.000065 0.000259 -0.000002 0.000065 22 O 0.000001 -0.000011 -0.004498 0.013080 0.000029 0.000320 23 O -0.000014 0.000523 0.000320 0.000124 -0.000028 -0.004498 13 14 15 16 17 18 1 C 0.001388 0.002384 0.000261 -0.006323 0.109656 0.000714 2 C 0.001074 0.001688 -0.000126 -0.022835 -0.016895 -0.000062 3 C 0.003493 -0.005863 -0.000126 -0.016895 -0.022834 -0.000062 4 C -0.033816 -0.039434 0.000261 0.109655 -0.006324 0.000714 5 H -0.000156 -0.000112 -0.000038 0.001100 -0.008902 0.000009 6 H 0.000017 -0.000001 0.000000 -0.000074 0.000631 0.000000 7 H -0.000199 -0.000050 0.000000 0.000631 -0.000074 0.000000 8 H -0.000666 -0.000656 -0.000038 -0.008902 0.001100 0.000009 9 C -0.027674 -0.034061 -0.000447 -0.014421 -0.004120 0.000522 10 H -0.012411 0.004405 -0.000292 0.000553 -0.010508 -0.001803 11 H 0.004405 -0.012447 -0.000014 0.000341 0.002064 0.000088 12 C 0.352747 0.375820 -0.000447 -0.004120 -0.014420 0.000522 13 H 0.605943 -0.042569 -0.000292 -0.010508 0.000553 -0.001803 14 H -0.042569 0.602095 -0.000014 0.002064 0.000341 0.000088 15 C -0.000292 -0.000014 4.669057 -0.058175 -0.058175 0.360626 16 C -0.010508 0.002064 -0.058175 4.923716 0.490226 0.004887 17 C 0.000553 0.000341 -0.058175 0.490226 4.923717 0.004887 18 H -0.001803 0.000088 0.360626 0.004887 0.004887 0.665516 19 H 0.000522 -0.000059 0.005649 0.381030 -0.042178 -0.000394 20 H -0.000050 0.000003 0.005649 -0.042179 0.381030 -0.000394 21 H 0.000259 -0.000002 0.366220 0.003982 0.003982 -0.072755 22 O 0.000124 -0.000028 0.255654 -0.039175 0.230645 -0.050937 23 O 0.013081 0.000029 0.255654 0.230646 -0.039175 -0.050937 19 20 21 22 23 1 C 0.001041 -0.018627 -0.000074 -0.010796 -0.000388 2 C 0.002106 -0.004214 0.000006 0.000580 0.000474 3 C -0.004214 0.002106 0.000006 0.000474 0.000580 4 C -0.018627 0.001041 -0.000074 -0.000388 -0.010796 5 H -0.000034 -0.000380 0.000000 0.000523 -0.000011 6 H 0.000020 0.000298 0.000000 -0.000014 0.000001 7 H 0.000298 0.000020 0.000000 0.000001 -0.000014 8 H -0.000380 -0.000034 0.000000 -0.000011 0.000523 9 C 0.000286 0.000461 0.000065 -0.004498 0.000320 10 H -0.000050 0.000522 0.000259 0.013080 0.000124 11 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 12 C 0.000461 0.000286 0.000065 0.000320 -0.004498 13 H 0.000522 -0.000050 0.000259 0.000124 0.013081 14 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 15 C 0.005649 0.005649 0.366220 0.255654 0.255654 16 C 0.381030 -0.042179 0.003982 -0.039175 0.230646 17 C -0.042178 0.381030 0.003982 0.230645 -0.039175 18 H -0.000394 -0.000394 -0.072755 -0.050937 -0.050937 19 H 0.540699 -0.000191 0.000081 0.002500 -0.036733 20 H -0.000191 0.540699 0.000081 -0.036732 0.002500 21 H 0.000081 0.000081 0.618322 -0.035475 -0.035476 22 O 0.002500 -0.036732 -0.035475 8.190567 -0.042485 23 O -0.036733 0.002500 -0.035476 -0.042485 8.190566 Mulliken charges: 1 1 C -0.149470 2 C -0.110654 3 C -0.110654 4 C -0.149472 5 H 0.122804 6 H 0.115826 7 H 0.115827 8 H 0.122804 9 C -0.285524 10 H 0.146539 11 H 0.146378 12 C -0.285525 13 H 0.146540 14 H 0.146377 15 C 0.199154 16 C 0.074774 17 C 0.074774 18 H 0.140562 19 H 0.168164 20 H 0.168163 21 H 0.150528 22 O -0.473958 23 O -0.473958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026666 2 C 0.005172 3 C 0.005173 4 C -0.026668 9 C 0.007393 12 C 0.007392 15 C 0.490243 16 C 0.242938 17 C 0.242938 22 O -0.473958 23 O -0.473958 Electronic spatial extent (au): = 1462.8832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0612 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5919 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5919 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3334 YYY= 0.0000 ZZZ= -4.5892 XYY= -4.5858 XXY= -0.0001 XXZ= 2.3227 XZZ= 4.2931 YZZ= 0.0000 YYZ= -4.6296 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3596 YYYY= -454.0213 ZZZZ= -400.8055 XXXY= 0.0000 XXXZ= 25.2431 YYYX= 0.0001 YYYZ= -0.0002 ZZZX= -1.4207 ZZZY= 0.0002 XXYY= -270.3083 XXZZ= -230.4606 YYZZ= -137.0168 XXYZ= -0.0001 YYXZ= 2.4751 ZZXY= -0.0002 N-N= 6.505327668174D+02 E-N=-2.466034092340D+03 KE= 4.958567225478D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RB3LYP|6-31G(d)|C9H12O2|AC4515|06-F eb-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,-1.1763447776,-1.3643 627487,0.1161629557|C,-2.1185038047,-0.7034327906,-0.657255274|C,-2.11 82681873,0.7043221118,-0.657034545|C,-1.1758936835,1.3646951591,0.1165 991244|H,-1.074260573,-2.4445372807,0.0219495199|H,-2.6841442984,-1.24 37319679,-1.4139074449|H,-2.6837228551,1.2450483801,-1.4135202959|H,-1 .0734486672,2.4448645491,0.0227176557|C,-0.7295419002,-0.7792048884,1. 4403791717|H,0.2533177429,-1.1838600708,1.7058271961|H,-1.4190341677,- 1.1420340969,2.2153033481|C,-0.7292782282,0.7789724129,1.4406273937|H, 0.2537215445,1.1832108502,1.7061909846|H,-1.4186307487,1.1417906373,2. 2156804587|C,2.4315399084,-0.0004667136,0.3350112485|C,0.7399933567,0. 6946341634,-0.998078315|C,0.739765446,-0.6945843206,-0.9983004187|H,2. 2641188512,-0.0006067642,1.4208469272|H,0.4602221604,1.3448118243,-1.8 101802487|H,0.4597914406,-1.3444058229,-1.8106175762|H,3.508276913,-0. 0006107986,0.1199659127|O,1.8229613946,-1.1481986969,-0.2492417029|O,1 .8233451335,1.1476508725,-0.2488900757||Version=EM64W-G09RevD.01|State =1-A|HF=-500.488669|RMSD=8.782e-009|RMSF=1.249e-006|Dipole=0.1111994,- 0.000001,-0.1023714|Quadrupole=-1.0470722,-1.3272753,2.3743475,-0.0003 688,2.0472375,-0.0009243|PG=C01 [X(C9H12O2)]||@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 21 minutes 32.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:57:13 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-TS-BERNY-2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1763447776,-1.3643627487,0.1161629557 C,0,-2.1185038047,-0.7034327906,-0.657255274 C,0,-2.1182681873,0.7043221118,-0.657034545 C,0,-1.1758936835,1.3646951591,0.1165991244 H,0,-1.074260573,-2.4445372807,0.0219495199 H,0,-2.6841442984,-1.2437319679,-1.4139074449 H,0,-2.6837228551,1.2450483801,-1.4135202959 H,0,-1.0734486672,2.4448645491,0.0227176557 C,0,-0.7295419002,-0.7792048884,1.4403791717 H,0,0.2533177429,-1.1838600708,1.7058271961 H,0,-1.4190341677,-1.1420340969,2.2153033481 C,0,-0.7292782282,0.7789724129,1.4406273937 H,0,0.2537215445,1.1832108502,1.7061909846 H,0,-1.4186307487,1.1417906373,2.2156804587 C,0,2.4315399084,-0.0004667136,0.3350112485 C,0,0.7399933567,0.6946341634,-0.998078315 C,0,0.739765446,-0.6945843206,-0.9983004187 H,0,2.2641188512,-0.0006067642,1.4208469272 H,0,0.4602221604,1.3448118243,-1.8101802487 H,0,0.4597914406,-1.3444058229,-1.8106175762 H,0,3.508276913,-0.0006107986,0.1199659127 O,0,1.8229613946,-1.1481986969,-0.2492417029 O,0,1.8233451335,1.1476508725,-0.2488900757 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5151 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.3156 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4078 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.3156 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,18) 2.3505 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.3504 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.098 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.2223 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.2506 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 98.9706 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 115.5325 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 99.6531 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 93.7218 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.454 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.2859 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 119.7791 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.454 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 119.7792 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.2859 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 119.2219 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 120.251 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 98.9702 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 115.5328 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 99.6527 calculate D2E/DX2 analytically ! ! A18 A(12,4,16) 93.7216 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.4922 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 107.6852 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.7308 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6694 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6646 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2793 calculate D2E/DX2 analytically ! ! A25 A(9,10,18) 123.5167 calculate D2E/DX2 analytically ! ! A26 A(4,12,9) 112.7304 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 109.4921 calculate D2E/DX2 analytically ! ! A28 A(4,12,14) 107.6858 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 111.6647 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.2794 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6689 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 123.5175 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0597 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.887 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8871 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.7874 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.7871 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3909 calculate D2E/DX2 analytically ! ! A39 A(4,16,17) 106.8164 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 88.4739 calculate D2E/DX2 analytically ! ! A41 A(4,16,23) 106.8868 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1122 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.9927 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.2782 calculate D2E/DX2 analytically ! ! A45 A(1,17,16) 106.8162 calculate D2E/DX2 analytically ! ! A46 A(1,17,20) 88.4747 calculate D2E/DX2 analytically ! ! A47 A(1,17,22) 106.8863 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1119 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9927 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 114.2783 calculate D2E/DX2 analytically ! ! A51 A(10,18,13) 60.4686 calculate D2E/DX2 analytically ! ! A52 A(10,18,15) 104.4928 calculate D2E/DX2 analytically ! ! A53 A(13,18,15) 104.4928 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.8832 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 106.8833 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -171.6774 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -5.5879 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 34.4306 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -159.4799 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -65.2489 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,6) 100.8406 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -157.5651 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 88.0048 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -32.6134 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 47.6251 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -66.8049 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 172.5769 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -54.9251 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) -169.3552 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) 70.0266 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 56.5225 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -71.9768 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) 173.0771 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) 178.4059 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,20) 49.9067 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,22) -65.0394 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) -64.9016 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) 166.5992 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) 51.6531 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0005 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) 166.1616 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) -166.1624 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) -0.0003 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) 171.6772 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -34.4298 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) 65.2494 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) 5.5875 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,12) 159.4805 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,16) -100.8403 calculate D2E/DX2 analytically ! ! D35 D(3,4,12,9) 32.6125 calculate D2E/DX2 analytically ! ! D36 D(3,4,12,13) 157.564 calculate D2E/DX2 analytically ! ! D37 D(3,4,12,14) -88.0061 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,9) -172.5769 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,13) -47.6254 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,14) 66.8045 calculate D2E/DX2 analytically ! ! D41 D(16,4,12,9) -70.0271 calculate D2E/DX2 analytically ! ! D42 D(16,4,12,13) 54.9244 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,14) 169.3543 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,17) -56.5226 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,19) 71.9767 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,23) -173.0775 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -178.4055 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) -49.9062 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,23) 65.0396 calculate D2E/DX2 analytically ! ! D50 D(12,4,16,17) 64.9018 calculate D2E/DX2 analytically ! ! D51 D(12,4,16,19) -166.5989 calculate D2E/DX2 analytically ! ! D52 D(12,4,16,23) -51.6532 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,18) 101.4849 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,18) -142.7944 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,18) -24.0822 calculate D2E/DX2 analytically ! ! D56 D(1,9,12,4) 0.0004 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,13) -123.7577 calculate D2E/DX2 analytically ! ! D58 D(1,9,12,14) 119.7024 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,4) 123.7589 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0008 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.5392 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,4) -119.7007 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.5411 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0012 calculate D2E/DX2 analytically ! ! D65 D(9,10,18,13) 26.0352 calculate D2E/DX2 analytically ! ! D66 D(9,10,18,15) -72.6293 calculate D2E/DX2 analytically ! ! D67 D(4,12,13,18) -101.4853 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,18) 24.0814 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,18) 142.7935 calculate D2E/DX2 analytically ! ! D70 D(12,13,18,10) -26.0349 calculate D2E/DX2 analytically ! ! D71 D(12,13,18,15) 72.6296 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,10) -148.6619 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,13) 148.6619 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,10) -27.6418 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,13) -90.318 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,10) 90.3183 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,13) 27.6422 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 110.4393 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -128.3771 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -9.0571 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -110.4388 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 128.3777 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 9.0575 calculate D2E/DX2 analytically ! ! D84 D(4,16,17,1) 0.0 calculate D2E/DX2 analytically ! ! D85 D(4,16,17,20) 101.1747 calculate D2E/DX2 analytically ! ! D86 D(4,16,17,22) -115.147 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,1) -101.1739 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0008 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 143.6791 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,1) 115.1478 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -143.6775 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) 0.0007 calculate D2E/DX2 analytically ! ! D93 D(4,16,23,15) 109.4447 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -5.6575 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -154.4477 calculate D2E/DX2 analytically ! ! D96 D(1,17,22,15) -109.4453 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 5.6564 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 154.4463 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 -1.176345 -1.364363 0.116163 2 6 0 -2.118504 -0.703433 -0.657255 3 6 0 -2.118268 0.704322 -0.657035 4 6 0 -1.175894 1.364695 0.116599 5 1 0 -1.074261 -2.444537 0.021950 6 1 0 -2.684144 -1.243732 -1.413907 7 1 0 -2.683723 1.245048 -1.413520 8 1 0 -1.073449 2.444865 0.022718 9 6 0 -0.729542 -0.779205 1.440379 10 1 0 0.253318 -1.183860 1.705827 11 1 0 -1.419034 -1.142034 2.215303 12 6 0 -0.729278 0.778972 1.440627 13 1 0 0.253722 1.183211 1.706191 14 1 0 -1.418631 1.141791 2.215680 15 6 0 2.431540 -0.000467 0.335011 16 6 0 0.739993 0.694634 -0.998078 17 6 0 0.739765 -0.694584 -0.998300 18 1 0 2.264119 -0.000607 1.420847 19 1 0 0.460222 1.344812 -1.810180 20 1 0 0.459791 -1.344406 -1.810618 21 1 0 3.508277 -0.000611 0.119966 22 8 0 1.822961 -1.148199 -0.249242 23 8 0 1.823345 1.147651 -0.248890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386603 0.000000 3 C 2.400940 1.407755 0.000000 4 C 2.729058 2.400941 1.386604 0.000000 5 H 1.089070 2.140843 3.386191 3.811763 0.000000 6 H 2.151541 1.088299 2.165176 3.379521 2.468875 7 H 3.379519 2.165176 1.088299 2.151541 4.273638 8 H 3.811762 3.386190 2.140841 1.089071 4.889402 9 C 1.515121 2.516948 2.920369 2.558893 2.214522 10 H 2.145588 3.382382 3.843536 3.326173 2.487411 11 H 2.124787 2.988850 3.485439 3.278318 2.574138 12 C 2.558898 2.920374 2.516953 1.515120 3.538739 13 H 3.326170 3.843534 3.382382 2.145586 4.214352 14 H 3.278335 3.485460 2.988873 2.124794 4.218151 15 C 3.863281 4.709740 4.709738 3.863282 4.285105 16 C 3.025451 3.200275 2.878552 2.315623 3.766480 17 C 2.315623 2.878557 3.200275 3.025456 2.719179 18 H 3.924133 4.901005 4.901003 3.924130 4.367435 19 H 3.705236 3.489179 2.896305 2.527795 4.480012 20 H 2.527810 2.896325 3.489188 3.705247 2.630952 21 H 4.879089 5.723521 5.723519 4.879091 5.194423 22 O 3.029205 3.987410 4.373948 3.929581 3.185582 23 O 3.929582 4.373951 3.987410 3.029212 4.623125 6 7 8 9 10 6 H 0.000000 7 H 2.488780 0.000000 8 H 4.273637 2.468870 0.000000 9 C 3.490445 4.007639 3.538737 0.000000 10 H 4.285442 4.925052 4.214358 1.095546 0.000000 11 H 3.844739 4.523932 4.218140 1.098887 1.748736 12 C 4.007643 3.490450 2.214524 1.558177 2.211004 13 H 4.925050 4.285441 2.487415 2.211004 2.367071 14 H 4.523953 3.844765 2.574148 2.183154 2.909298 15 C 5.547490 5.547484 4.285104 3.438126 2.832703 16 C 3.956627 3.492475 2.719173 3.205902 3.328167 17 C 3.492485 3.956622 3.766479 2.848365 2.790758 18 H 5.836652 5.836646 4.367431 3.093316 2.350452 19 H 4.092020 3.170439 2.630927 4.061172 4.335816 20 H 3.170465 4.092022 4.480013 3.507556 3.526158 21 H 6.499554 6.499547 5.194422 4.506530 3.809172 22 O 4.656133 5.233868 4.623122 3.083220 2.507458 23 O 5.233874 4.656126 3.185584 3.617131 3.423719 11 12 13 14 15 11 H 0.000000 12 C 2.183152 0.000000 13 H 2.909308 1.095546 0.000000 14 H 2.283825 1.098886 1.748730 0.000000 15 C 4.434591 3.438122 2.832688 4.434578 0.000000 16 C 4.284924 2.848360 2.790742 3.897160 2.263100 17 C 3.897163 3.205905 3.328157 4.284929 2.263100 18 H 3.936957 3.093309 2.350435 3.936937 1.098667 19 H 5.091220 3.507540 3.526134 4.447343 3.209005 20 H 4.447356 4.061184 4.335811 5.091239 3.209001 21 H 5.474640 4.506525 3.809157 5.474625 1.098001 22 O 4.072414 3.617122 3.423697 4.672024 1.424433 23 O 4.672037 3.083225 2.507454 4.072413 1.424435 16 17 18 19 20 16 C 0.000000 17 C 1.389219 0.000000 18 H 2.942366 2.942368 0.000000 19 H 1.077271 2.212788 3.937478 0.000000 20 H 2.212785 1.077271 3.937481 2.689218 0.000000 21 H 3.065417 3.065416 1.800061 3.850489 3.850481 22 O 2.264864 1.392899 2.073833 3.241711 2.081976 23 O 1.392896 2.264860 2.073837 2.081971 3.241700 21 22 23 21 H 0.000000 22 O 2.072091 0.000000 23 O 2.072089 2.295850 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 -1.194047 -1.364529 0.078232 2 6 0 -2.109647 -0.703875 -0.726679 3 6 0 -2.109644 0.703880 -0.726678 4 6 0 -1.194047 1.364529 0.078242 5 1 0 -1.088665 -2.444701 -0.012305 6 1 0 -2.649317 -1.244386 -1.501920 7 1 0 -2.649307 1.244395 -1.501921 8 1 0 -1.088662 2.444701 -0.012299 9 6 0 -0.792326 -0.779091 1.416691 10 1 0 0.181070 -1.183542 1.715255 11 1 0 -1.507545 -1.141913 2.167940 12 6 0 -0.792320 0.779087 1.416697 13 1 0 0.181082 1.183529 1.715251 14 1 0 -1.507520 1.141912 2.167962 15 6 0 2.404167 -0.000002 0.418614 16 6 0 0.758509 0.694611 -0.970969 17 6 0 0.758511 -0.694607 -0.970975 18 1 0 2.200161 -0.000001 1.498174 19 1 0 0.506227 1.344616 -1.792164 20 1 0 0.506242 -1.344602 -1.792181 21 1 0 3.487554 -0.000002 0.240065 22 8 0 1.815857 -1.147926 -0.185679 23 8 0 1.815861 1.147924 -0.185685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100725 1.0127367 0.9486746 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 650.5327668174 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-TS-BERNY-2.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) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.97D-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= 1.78D+02 8.74D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.75D-13 9.62D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.34D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999267 0.553421 -0.043943 -0.022710 0.361913 -0.052127 2 C 0.553421 4.906230 0.509926 -0.043943 -0.042416 0.367130 3 C -0.043943 0.509926 4.906228 0.553422 0.007379 -0.051751 4 C -0.022710 -0.043943 0.553422 4.999267 0.000137 0.006077 5 H 0.361913 -0.042416 0.007379 0.000137 0.613634 -0.007995 6 H -0.052127 0.367130 -0.051751 0.006077 -0.007995 0.624220 7 H 0.006077 -0.051751 0.367131 -0.052127 -0.000145 -0.007408 8 H 0.000137 0.007379 -0.042416 0.361913 -0.000004 -0.000145 9 C 0.374476 -0.023519 -0.031231 -0.033023 -0.051200 0.005698 10 H -0.033816 0.003493 0.001074 0.001389 -0.000666 -0.000199 11 H -0.039435 -0.005863 0.001688 0.002384 -0.000656 -0.000050 12 C -0.033023 -0.031230 -0.023519 0.374477 0.005215 -0.000156 13 H 0.001388 0.001074 0.003493 -0.033816 -0.000156 0.000017 14 H 0.002384 0.001688 -0.005863 -0.039434 -0.000112 -0.000001 15 C 0.000261 -0.000126 -0.000126 0.000261 -0.000038 0.000000 16 C -0.006324 -0.022835 -0.016895 0.109655 0.001100 -0.000074 17 C 0.109656 -0.016895 -0.022834 -0.006324 -0.008902 0.000631 18 H 0.000714 -0.000062 -0.000062 0.000714 0.000009 0.000000 19 H 0.001041 0.002106 -0.004214 -0.018627 -0.000034 0.000020 20 H -0.018627 -0.004214 0.002106 0.001041 -0.000380 0.000298 21 H -0.000074 0.000006 0.000006 -0.000074 0.000000 0.000000 22 O -0.010796 0.000580 0.000474 -0.000388 0.000523 -0.000014 23 O -0.000388 0.000474 0.000580 -0.010796 -0.000011 0.000001 7 8 9 10 11 12 1 C 0.006077 0.000137 0.374476 -0.033816 -0.039435 -0.033023 2 C -0.051751 0.007379 -0.023519 0.003493 -0.005863 -0.031230 3 C 0.367131 -0.042416 -0.031231 0.001074 0.001688 -0.023519 4 C -0.052127 0.361913 -0.033023 0.001389 0.002384 0.374477 5 H -0.000145 -0.000004 -0.051200 -0.000666 -0.000656 0.005215 6 H -0.007408 -0.000145 0.005698 -0.000199 -0.000050 -0.000156 7 H 0.624220 -0.007995 -0.000156 0.000017 -0.000001 0.005698 8 H -0.007995 0.613634 0.005215 -0.000156 -0.000112 -0.051200 9 C -0.000156 0.005215 5.060585 0.352747 0.375820 0.333678 10 H 0.000017 -0.000156 0.352747 0.605942 -0.042568 -0.027675 11 H -0.000001 -0.000112 0.375820 -0.042568 0.602095 -0.034060 12 C 0.005698 -0.051200 0.333678 -0.027675 -0.034060 5.060582 13 H -0.000199 -0.000666 -0.027674 -0.012411 0.004405 0.352747 14 H -0.000050 -0.000656 -0.034061 0.004405 -0.012447 0.375820 15 C 0.000000 -0.000038 -0.000447 -0.000292 -0.000014 -0.000447 16 C 0.000631 -0.008902 -0.014421 0.000553 0.000341 -0.004120 17 C -0.000074 0.001100 -0.004120 -0.010508 0.002064 -0.014420 18 H 0.000000 0.000009 0.000522 -0.001803 0.000088 0.000522 19 H 0.000298 -0.000380 0.000286 -0.000050 0.000003 0.000461 20 H 0.000020 -0.000034 0.000461 0.000522 -0.000059 0.000286 21 H 0.000000 0.000000 0.000065 0.000259 -0.000002 0.000065 22 O 0.000001 -0.000011 -0.004498 0.013080 0.000029 0.000320 23 O -0.000014 0.000523 0.000320 0.000124 -0.000028 -0.004498 13 14 15 16 17 18 1 C 0.001388 0.002384 0.000261 -0.006324 0.109656 0.000714 2 C 0.001074 0.001688 -0.000126 -0.022835 -0.016895 -0.000062 3 C 0.003493 -0.005863 -0.000126 -0.016895 -0.022834 -0.000062 4 C -0.033816 -0.039434 0.000261 0.109655 -0.006324 0.000714 5 H -0.000156 -0.000112 -0.000038 0.001100 -0.008902 0.000009 6 H 0.000017 -0.000001 0.000000 -0.000074 0.000631 0.000000 7 H -0.000199 -0.000050 0.000000 0.000631 -0.000074 0.000000 8 H -0.000666 -0.000656 -0.000038 -0.008902 0.001100 0.000009 9 C -0.027674 -0.034061 -0.000447 -0.014421 -0.004120 0.000522 10 H -0.012411 0.004405 -0.000292 0.000553 -0.010508 -0.001803 11 H 0.004405 -0.012447 -0.000014 0.000341 0.002064 0.000088 12 C 0.352747 0.375820 -0.000447 -0.004120 -0.014420 0.000522 13 H 0.605944 -0.042569 -0.000292 -0.010508 0.000553 -0.001803 14 H -0.042569 0.602095 -0.000014 0.002064 0.000341 0.000088 15 C -0.000292 -0.000014 4.669057 -0.058175 -0.058175 0.360626 16 C -0.010508 0.002064 -0.058175 4.923715 0.490226 0.004887 17 C 0.000553 0.000341 -0.058175 0.490226 4.923720 0.004887 18 H -0.001803 0.000088 0.360626 0.004887 0.004887 0.665516 19 H 0.000522 -0.000059 0.005649 0.381030 -0.042178 -0.000394 20 H -0.000050 0.000003 0.005649 -0.042179 0.381029 -0.000394 21 H 0.000259 -0.000002 0.366220 0.003982 0.003982 -0.072755 22 O 0.000124 -0.000028 0.255654 -0.039175 0.230645 -0.050938 23 O 0.013081 0.000029 0.255654 0.230646 -0.039175 -0.050937 19 20 21 22 23 1 C 0.001041 -0.018627 -0.000074 -0.010796 -0.000388 2 C 0.002106 -0.004214 0.000006 0.000580 0.000474 3 C -0.004214 0.002106 0.000006 0.000474 0.000580 4 C -0.018627 0.001041 -0.000074 -0.000388 -0.010796 5 H -0.000034 -0.000380 0.000000 0.000523 -0.000011 6 H 0.000020 0.000298 0.000000 -0.000014 0.000001 7 H 0.000298 0.000020 0.000000 0.000001 -0.000014 8 H -0.000380 -0.000034 0.000000 -0.000011 0.000523 9 C 0.000286 0.000461 0.000065 -0.004498 0.000320 10 H -0.000050 0.000522 0.000259 0.013080 0.000124 11 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 12 C 0.000461 0.000286 0.000065 0.000320 -0.004498 13 H 0.000522 -0.000050 0.000259 0.000124 0.013081 14 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 15 C 0.005649 0.005649 0.366220 0.255654 0.255654 16 C 0.381030 -0.042179 0.003982 -0.039175 0.230646 17 C -0.042178 0.381029 0.003982 0.230645 -0.039175 18 H -0.000394 -0.000394 -0.072755 -0.050938 -0.050937 19 H 0.540699 -0.000191 0.000081 0.002500 -0.036733 20 H -0.000191 0.540699 0.000081 -0.036732 0.002500 21 H 0.000081 0.000081 0.618322 -0.035475 -0.035476 22 O 0.002500 -0.036732 -0.035475 8.190567 -0.042485 23 O -0.036733 0.002500 -0.035476 -0.042485 8.190565 Mulliken charges: 1 1 C -0.149471 2 C -0.110653 3 C -0.110652 4 C -0.149471 5 H 0.122804 6 H 0.115826 7 H 0.115826 8 H 0.122804 9 C -0.285524 10 H 0.146539 11 H 0.146378 12 C -0.285524 13 H 0.146539 14 H 0.146377 15 C 0.199154 16 C 0.074775 17 C 0.074772 18 H 0.140561 19 H 0.168164 20 H 0.168164 21 H 0.150528 22 O -0.473958 23 O -0.473957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026667 2 C 0.005173 3 C 0.005174 4 C -0.026667 9 C 0.007393 12 C 0.007392 15 C 0.490243 16 C 0.242939 17 C 0.242935 22 O -0.473958 23 O -0.473957 APT charges: 1 1 C 0.123515 2 C -0.099190 3 C -0.099186 4 C 0.123511 5 H -0.027091 6 H 0.001911 7 H 0.001911 8 H -0.027091 9 C 0.068940 10 H -0.021293 11 H -0.041894 12 C 0.068942 13 H -0.021293 14 H -0.041895 15 C 0.788458 16 C 0.345740 17 C 0.345732 18 H -0.070692 19 H 0.008165 20 H 0.008165 21 H -0.078370 22 O -0.678495 23 O -0.678500 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096425 2 C -0.097279 3 C -0.097275 4 C 0.096419 9 C 0.005753 12 C 0.005754 15 C 0.639396 16 C 0.353905 17 C 0.353897 22 O -0.678495 23 O -0.678500 Electronic spatial extent (au): = 1462.8832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0612 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= 2.5920 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7853 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3333 YYY= 0.0001 ZZZ= -4.5892 XYY= -4.5858 XXY= -0.0001 XXZ= 2.3227 XZZ= 4.2931 YZZ= 0.0000 YYZ= -4.6296 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3594 YYYY= -454.0214 ZZZZ= -400.8055 XXXY= 0.0001 XXXZ= 25.2431 YYYX= 0.0001 YYYZ= -0.0002 ZZZX= -1.4207 ZZZY= 0.0002 XXYY= -270.3083 XXZZ= -230.4606 YYZZ= -137.0168 XXYZ= -0.0001 YYXZ= 2.4751 ZZXY= -0.0002 N-N= 6.505327668174D+02 E-N=-2.466034091005D+03 KE= 4.958567206308D+02 Exact polarizability: 121.188 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.010 0.000 180.117 8.212 0.000 127.239 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 --- -528.8171 -6.6042 -0.0007 -0.0002 0.0008 1.2797 Low frequencies --- 12.4779 98.5177 123.2286 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6098473 5.1133949 9.0145933 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 -- -528.8171 98.5129 123.2250 Red. masses -- 6.9480 4.2689 2.4719 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.0999 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 2 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 3 6 0.01 -0.06 -0.03 0.08 0.09 0.02 0.02 0.00 0.02 4 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 0.01 0.00 0.03 5 1 0.16 0.06 -0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 6 1 -0.16 -0.01 0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 7 1 -0.16 0.01 0.14 0.14 0.17 0.03 0.03 0.00 0.01 8 1 0.16 -0.06 -0.05 0.31 -0.06 0.07 0.02 0.00 0.03 9 6 0.00 0.00 0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 10 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 11 1 -0.11 -0.02 -0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 12 6 0.00 0.00 0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 13 1 -0.03 -0.01 0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 14 1 -0.11 0.02 -0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 15 6 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 0.15 16 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 17 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 -0.01 0.00 0.30 0.00 -0.67 0.00 0.06 19 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 20 1 0.23 0.15 -0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 21 1 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.11 0.00 0.63 22 8 -0.03 0.02 -0.03 0.03 0.08 0.15 0.09 0.01 -0.13 23 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.1329 173.0469 200.0786 Red. masses -- 4.5136 4.0377 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4447 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 2 6 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 3 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 4 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 5 1 0.28 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 6 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 7 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 8 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 9 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 10 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 11 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 12 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 13 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 14 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 15 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 16 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 17 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 18 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 19 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 20 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 21 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 22 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 23 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 7 8 9 A A A Frequencies -- 244.2517 278.3653 369.6540 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2556 0.6298 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 2 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 4 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 5 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 6 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 7 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 8 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 9 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 10 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 11 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 12 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 13 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 14 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 15 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 16 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 17 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 18 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 19 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 20 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 21 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 22 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 23 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8319 539.4777 592.9183 Red. masses -- 4.7172 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5676 0.8390 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.10 0.03 0.01 2 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.06 0.16 3 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 4 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.10 0.03 -0.01 5 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 6 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 7 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 8 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 9 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 10 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 11 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 12 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 13 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 14 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 17 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 18 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 19 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 20 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 21 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 23 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 13 14 15 A A A Frequencies -- 595.6402 707.3920 745.7564 Red. masses -- 5.4318 1.2350 5.6447 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.6005 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 2 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 3 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 4 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 5 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 6 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 7 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 8 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 9 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 10 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 11 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 12 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 13 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 14 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 15 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 16 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 17 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 18 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 19 1 0.20 0.00 -0.14 -0.26 0.06 0.19 0.14 0.22 0.04 20 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 21 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 22 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8923 811.9926 834.9173 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7265 0.0033 19.2704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 -0.02 0.02 0.01 2 6 -0.03 0.00 0.03 0.10 0.04 -0.02 -0.06 -0.01 0.00 3 6 -0.03 0.00 0.03 -0.10 0.04 0.02 0.06 -0.01 0.00 4 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 0.02 0.02 -0.01 5 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 0.17 0.05 -0.10 6 1 0.22 0.09 -0.21 -0.15 0.00 0.17 0.14 0.04 -0.18 7 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 -0.14 0.04 0.18 8 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 -0.17 0.05 0.10 9 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 -0.02 -0.01 0.06 10 1 0.07 0.09 -0.16 0.00 0.04 0.10 0.03 0.01 -0.05 11 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 0.07 0.02 0.15 12 6 -0.03 0.03 0.02 -0.03 0.02 0.03 0.02 -0.01 -0.06 13 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 0.01 0.05 14 1 0.15 0.12 0.15 0.06 0.03 0.11 -0.07 0.02 -0.15 15 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 16 6 -0.01 0.02 0.00 0.08 -0.07 0.02 0.08 -0.06 0.05 17 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 -0.08 -0.06 -0.05 18 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 19 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 -0.36 0.21 0.42 20 1 0.37 0.21 -0.32 0.18 0.05 -0.21 0.36 0.21 -0.42 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 22 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 0.01 0.01 23 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 840.1776 855.6442 875.8238 Red. masses -- 2.2463 1.4311 3.2618 Frc consts -- 0.9342 0.6173 1.4742 IR Inten -- 0.0201 0.2016 20.3577 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 2 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 3 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 4 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 5 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 6 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 7 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 8 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 9 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 10 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 11 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 12 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 13 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 14 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 15 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 17 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 19 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 20 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 21 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8030 948.6872 961.8722 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6110 48.4162 1.5863 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 2 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 3 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 4 6 -0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 5 1 0.05 -0.11 -0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 6 1 -0.22 0.24 -0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 7 1 0.22 0.24 0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 8 1 -0.05 -0.11 0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 9 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 10 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 11 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 12 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 13 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 14 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 15 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 16 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 17 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 18 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 19 1 0.01 -0.10 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 20 1 -0.01 -0.10 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 21 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 23 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 962.4947 1007.0719 1012.0954 Red. masses -- 1.7863 5.4126 1.7601 Frc consts -- 0.9750 3.2343 1.0623 IR Inten -- 12.9734 19.6631 7.3890 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 2 6 -0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 3 6 0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 4 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 5 1 -0.13 -0.11 -0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 6 1 0.51 0.13 -0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 7 1 -0.51 0.13 0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 8 1 0.13 -0.11 0.01 0.23 0.00 -0.02 0.49 0.00 -0.33 9 6 0.02 0.04 -0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 10 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 11 1 -0.06 0.08 -0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 12 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 13 1 0.02 0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 14 1 0.06 0.08 0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 15 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 16 6 0.01 0.01 -0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 17 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 18 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 19 1 0.07 0.04 -0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 20 1 -0.07 0.04 0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 21 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 22 8 0.00 -0.02 0.00 0.05 -0.16 0.02 -0.01 -0.01 0.00 23 8 0.00 -0.02 0.00 0.05 0.16 0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2371 1053.6314 1071.1446 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1888 5.9470 96.9587 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 2 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 3 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 4 6 0.05 0.13 -0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 5 1 0.15 -0.17 0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 6 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 7 1 0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 8 1 0.15 0.17 0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 9 6 0.03 0.15 0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 10 1 0.05 0.32 0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 11 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 12 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 13 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 14 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 -0.12 0.05 15 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 16 6 0.01 0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 17 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 18 1 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 19 1 -0.01 0.13 0.09 0.06 0.00 0.03 0.29 0.50 0.16 20 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 0.29 -0.50 0.16 21 1 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 22 8 0.01 0.00 0.01 0.02 0.01 0.01 0.08 0.00 0.06 23 8 0.01 0.00 0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 31 32 33 A A A Frequencies -- 1095.3072 1111.4549 1158.1903 Red. masses -- 3.1550 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6400 0.6255 6.9893 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 2 6 0.02 0.01 0.01 0.04 0.10 0.03 0.00 0.00 0.00 3 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 4 6 -0.02 -0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 5 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 6 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 7 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 8 1 0.04 -0.03 -0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 9 6 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 10 1 0.01 0.05 -0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 11 1 0.05 -0.01 0.08 0.03 0.24 0.11 0.01 0.03 0.02 12 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 13 1 -0.01 0.05 0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 14 1 -0.05 -0.01 -0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 15 6 0.00 -0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 16 6 0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 0.01 17 6 -0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 0.01 18 1 0.00 0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 19 1 0.58 -0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 20 1 -0.58 -0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 21 1 0.00 0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 22 8 0.10 0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 23 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5452 1184.7841 1206.1977 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0087 0.0018 208.2610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 2 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 3 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 0.01 0.00 4 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 5 1 -0.18 0.02 -0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 6 1 0.17 -0.38 0.15 -0.16 0.36 -0.15 0.10 -0.23 0.09 7 1 0.17 0.38 0.15 0.16 0.36 0.15 0.10 0.23 0.09 8 1 -0.18 -0.02 -0.37 -0.29 -0.05 -0.46 -0.10 0.00 -0.18 9 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 10 1 0.06 0.28 0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 11 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 12 6 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 13 1 0.06 -0.28 0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 14 1 -0.02 0.03 -0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 15 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 0.06 16 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 0.05 0.05 17 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 0.05 18 1 0.05 0.00 0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 19 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.31 0.31 0.18 20 1 0.00 0.03 -0.05 0.00 0.00 0.01 0.31 -0.31 0.18 21 1 -0.04 0.00 -0.06 0.00 0.02 0.00 0.09 0.00 0.09 22 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 23 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 37 38 39 A A A Frequencies -- 1208.1109 1236.3023 1298.8961 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.2992 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 5 1 0.01 0.00 0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 6 1 0.00 0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 7 1 0.00 0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 8 1 -0.01 0.00 -0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 9 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 10 1 0.00 0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 11 1 0.00 -0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 12 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 13 1 0.00 0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 14 1 0.00 -0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 15 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 17 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 18 1 0.00 0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 19 1 0.02 0.03 0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 20 1 -0.02 0.03 -0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 21 1 0.00 -0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 8 0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 23 8 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2801 1318.7110 1371.3561 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 -0.02 0.01 -0.03 2 6 0.00 0.00 0.00 0.05 -0.05 0.05 -0.02 0.04 -0.02 3 6 0.00 0.00 0.00 0.05 0.05 0.05 0.02 0.04 0.02 4 6 0.00 0.00 0.00 -0.05 0.02 -0.10 0.02 0.01 0.03 5 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.17 0.01 0.28 6 1 -0.01 0.01 0.00 0.09 -0.14 0.09 0.11 -0.24 0.09 7 1 0.01 0.01 0.00 0.09 0.14 0.09 -0.11 -0.24 -0.09 8 1 0.00 0.00 0.00 0.02 0.02 -0.02 -0.17 0.01 -0.28 9 6 0.00 0.00 -0.01 0.01 0.12 0.08 -0.02 -0.08 -0.06 10 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 0.06 0.36 0.27 11 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 0.08 0.24 0.18 12 6 0.00 0.00 0.01 0.01 -0.12 0.08 0.02 -0.08 0.06 13 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 -0.06 0.36 -0.27 14 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 -0.08 0.24 -0.18 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 18 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 19 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 20 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 0.03 0.00 22 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4397 1453.8230 1464.5517 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7745 81.0539 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 2 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 3 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 4 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 5 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 6 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 7 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 8 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 9 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 10 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 11 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 12 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 13 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 14 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 15 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 17 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 18 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 19 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 20 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 21 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 23 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.8122 1521.1434 1540.2813 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8109 IR Inten -- 17.0293 1.3326 6.2115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 2 6 0.02 0.11 0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 3 6 0.02 -0.11 0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 4 6 -0.09 0.00 -0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 5 1 0.30 0.00 0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 6 1 0.20 -0.23 0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 7 1 0.20 0.23 0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 8 1 0.30 0.00 0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 9 6 0.01 -0.03 0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 10 1 0.01 0.09 0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 11 1 0.06 0.05 0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 12 6 0.01 0.03 0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 13 1 0.01 -0.09 0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 14 1 0.06 -0.05 0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 15 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 16 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 17 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 18 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 19 1 -0.11 -0.04 -0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 20 1 -0.11 0.04 -0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 21 1 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1559.5855 1583.0539 1601.7115 Red. masses -- 2.9912 1.0961 3.6475 Frc consts -- 4.2866 1.6183 5.5133 IR Inten -- 8.0785 7.1285 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 2 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 3 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 4 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 5 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 6 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 7 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 8 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 9 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 10 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 11 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 12 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 13 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 14 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 15 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 19 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 20 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 21 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4206 3020.9138 3036.3435 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8096 IR Inten -- 20.5765 106.7301 72.4716 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 10 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 11 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 12 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 13 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 14 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 15 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 19 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1818 3069.1181 3087.3880 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4643 7.6574 35.9250 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 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 10 1 0.06 -0.02 0.02 0.62 -0.25 0.18 0.60 -0.24 0.18 11 1 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 12 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 13 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 0.60 0.24 0.18 14 1 0.00 0.00 0.00 -0.07 0.04 0.08 0.12 -0.07 -0.14 15 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4878 3159.2486 3171.8825 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9218 5.7964 49.5597 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 2 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 3 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 4 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 5 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 6 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 7 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 8 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8074 3290.9001 3307.6391 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7704 0.0858 1.5884 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.30 0.02 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 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.05 0.02 -0.04 0.05 17 6 0.00 0.00 0.00 0.02 0.04 0.05 0.02 0.04 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.18 -0.43 0.53 -0.18 0.43 -0.53 20 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 -0.18 -0.43 -0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.854821782.043801902.38175 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00000 Z -0.01599 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94867 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.3 (Joules/Mol) 121.69893 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.29 194.43 248.98 287.87 (Kelvin) 351.42 400.51 531.85 730.66 776.19 853.08 856.99 1017.78 1072.98 1126.41 1168.27 1201.26 1208.83 1231.08 1260.11 1330.58 1364.95 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.58 2216.12 2243.89 2277.66 2304.50 4341.39 4346.42 4368.62 4404.35 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.561 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429881D-73 -73.366652 -168.932959 Total V=0 0.690518D+16 15.839175 36.471048 Vib (Bot) 0.910189D-87 -87.040868 -200.419006 Vib (Bot) 1 0.208385D+01 0.318867 0.734218 Vib (Bot) 2 0.165716D+01 0.219363 0.505102 Vib (Bot) 3 0.150665D+01 0.178013 0.409889 Vib (Bot) 4 0.116341D+01 0.065732 0.151353 Vib (Bot) 5 0.996555D+00 -0.001499 -0.003451 Vib (Bot) 6 0.801215D+00 -0.096251 -0.221626 Vib (Bot) 7 0.691276D+00 -0.160349 -0.369216 Vib (Bot) 8 0.492628D+00 -0.307481 -0.708000 Vib (Bot) 9 0.321380D+00 -0.492981 -1.135130 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224763 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371716 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379075 Vib (V=0) 0.146204D+03 2.164959 4.985002 Vib (V=0) 1 0.264300D+01 0.422097 0.971914 Vib (V=0) 2 0.223094D+01 0.348488 0.802424 Vib (V=0) 3 0.208745D+01 0.319616 0.735943 Vib (V=0) 4 0.176630D+01 0.247065 0.568887 Vib (V=0) 5 0.161495D+01 0.208160 0.479306 Vib (V=0) 6 0.144443D+01 0.159696 0.367714 Vib (V=0) 7 0.135315D+01 0.131345 0.302434 Vib (V=0) 8 0.120191D+01 0.079873 0.183915 Vib (V=0) 9 0.109438D+01 0.039167 0.090186 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640674D+06 5.806637 13.370276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000474 0.000002074 0.000000760 2 6 0.000000085 -0.000000902 0.000001068 3 6 0.000000856 0.000001100 0.000003281 4 6 -0.000001438 -0.000001623 -0.000000933 5 1 0.000000274 0.000000080 -0.000001954 6 1 0.000000934 0.000000212 -0.000000613 7 1 0.000000692 -0.000000173 -0.000000430 8 1 0.000000340 -0.000000163 -0.000001400 9 6 -0.000000203 -0.000000235 0.000001300 10 1 0.000000788 -0.000001111 -0.000000024 11 1 0.000000421 -0.000000446 0.000000818 12 6 0.000000364 -0.000000128 0.000000895 13 1 0.000001096 0.000001001 -0.000000249 14 1 -0.000000503 0.000000371 0.000000412 15 6 0.000003013 0.000000911 0.000000219 16 6 -0.000001977 0.000000778 -0.000002359 17 6 -0.000002763 -0.000001437 -0.000000728 18 1 -0.000001946 0.000000146 -0.000001270 19 1 -0.000000856 -0.000000085 0.000000312 20 1 -0.000001353 -0.000000702 0.000000718 21 1 -0.000000383 -0.000000108 -0.000000250 22 8 0.000000911 -0.000002879 -0.000001249 23 8 0.000002121 0.000003320 0.000001675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001265 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003182 RMS 0.000000638 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R4 R11 D91 D89 D98 1 0.56538 0.56537 -0.16959 0.16959 0.14496 D95 D85 D87 R23 D30 1 -0.14495 -0.11838 0.11838 -0.11435 0.11054 Angle between quadratic step and forces= 76.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007199 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R2 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R3 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R4 4.37589 0.00000 0.00000 0.00001 0.00001 4.37590 R5 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R6 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R7 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37589 0.00000 0.00000 0.00000 0.00000 4.37589 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44171 0.00000 0.00000 -0.00055 -0.00055 4.44116 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R17 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R18 4.44168 0.00000 0.00000 -0.00053 -0.00053 4.44115 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R22 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 A1 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A2 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A3 1.72736 0.00000 0.00000 -0.00003 -0.00003 1.72734 A4 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A5 1.73928 0.00000 0.00000 -0.00004 -0.00004 1.73924 A6 1.63575 0.00000 0.00000 0.00003 0.00003 1.63578 A7 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A8 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A9 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A10 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A11 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A12 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A13 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A14 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A15 1.72736 0.00000 0.00000 -0.00002 -0.00002 1.72734 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A17 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A18 1.63575 0.00000 0.00000 0.00003 0.00003 1.63578 A19 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A20 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A21 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A22 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A23 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A24 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A25 2.15577 0.00000 0.00000 -0.00009 -0.00009 2.15568 A26 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A27 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A28 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A29 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A30 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A31 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A32 2.15579 0.00000 0.00000 -0.00011 -0.00011 2.15568 A33 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A35 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A39 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A40 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54414 A41 1.86553 0.00000 0.00000 0.00005 0.00005 1.86557 A42 2.21853 0.00000 0.00000 0.00001 0.00001 2.21853 A43 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A46 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54413 A47 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A48 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A49 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A50 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A51 1.05538 0.00000 0.00000 0.00016 0.00016 1.05553 A52 1.82374 0.00000 0.00000 0.00024 0.00024 1.82398 A53 1.82374 0.00000 0.00000 0.00024 0.00024 1.82399 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D2 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D3 0.60093 0.00000 0.00000 0.00000 0.00000 0.60092 D4 -2.78345 0.00000 0.00000 -0.00005 -0.00005 -2.78350 D5 -1.13881 0.00000 0.00000 -0.00002 -0.00002 -1.13883 D6 1.76000 0.00000 0.00000 -0.00007 -0.00007 1.75993 D7 -2.75003 0.00000 0.00000 0.00000 0.00000 -2.75003 D8 1.53597 0.00000 0.00000 0.00000 0.00000 1.53598 D9 -0.56921 0.00000 0.00000 0.00000 0.00000 -0.56921 D10 0.83122 0.00000 0.00000 -0.00004 -0.00004 0.83118 D11 -1.16597 0.00000 0.00000 -0.00003 -0.00003 -1.16600 D12 3.01203 0.00000 0.00000 -0.00003 -0.00003 3.01200 D13 -0.95862 0.00000 0.00000 -0.00001 -0.00001 -0.95864 D14 -2.95581 0.00000 0.00000 -0.00001 -0.00001 -2.95582 D15 1.22219 0.00000 0.00000 -0.00001 -0.00001 1.22219 D16 0.98650 0.00000 0.00000 0.00001 0.00001 0.98652 D17 -1.25623 0.00000 0.00000 0.00002 0.00002 -1.25622 D18 3.02077 0.00000 0.00000 0.00004 0.00004 3.02080 D19 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D20 0.87104 0.00000 0.00000 -0.00001 -0.00001 0.87103 D21 -1.13515 0.00000 0.00000 0.00001 0.00001 -1.13514 D22 -1.13275 0.00000 0.00000 0.00000 0.00000 -1.13274 D23 2.90770 0.00000 0.00000 0.00001 0.00001 2.90771 D24 0.90152 0.00000 0.00000 0.00003 0.00003 0.90154 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D27 -2.90008 0.00000 0.00000 0.00006 0.00006 -2.90002 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 2.99633 0.00000 0.00000 -0.00004 -0.00004 2.99630 D30 -0.60091 0.00000 0.00000 -0.00001 -0.00001 -0.60093 D31 1.13882 0.00000 0.00000 0.00002 0.00002 1.13883 D32 0.09752 0.00000 0.00000 0.00002 0.00002 0.09754 D33 2.78346 0.00000 0.00000 0.00004 0.00004 2.78350 D34 -1.75999 0.00000 0.00000 0.00007 0.00007 -1.75993 D35 0.56920 0.00000 0.00000 0.00001 0.00001 0.56921 D36 2.75001 0.00000 0.00000 0.00002 0.00002 2.75003 D37 -1.53600 0.00000 0.00000 0.00002 0.00002 -1.53597 D38 -3.01203 0.00000 0.00000 0.00003 0.00003 -3.01200 D39 -0.83122 0.00000 0.00000 0.00004 0.00004 -0.83118 D40 1.16596 0.00000 0.00000 0.00004 0.00004 1.16600 D41 -1.22220 0.00000 0.00000 0.00002 0.00002 -1.22219 D42 0.95861 0.00000 0.00000 0.00003 0.00003 0.95864 D43 2.95579 0.00000 0.00000 0.00003 0.00003 2.95582 D44 -0.98650 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D45 1.25623 0.00000 0.00000 -0.00002 -0.00002 1.25621 D46 -3.02077 0.00000 0.00000 -0.00003 -0.00003 -3.02080 D47 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D48 -0.87103 0.00000 0.00000 0.00000 0.00000 -0.87103 D49 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13514 D50 1.13275 0.00000 0.00000 -0.00001 -0.00001 1.13274 D51 -2.90770 0.00000 0.00000 -0.00001 -0.00001 -2.90771 D52 -0.90152 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D53 1.77125 0.00000 0.00000 0.00000 0.00000 1.77124 D54 -2.49223 0.00000 0.00000 0.00000 0.00000 -2.49223 D55 -0.42031 0.00000 0.00000 0.00000 0.00000 -0.42031 D56 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D57 -2.15998 0.00000 0.00000 -0.00001 -0.00001 -2.15999 D58 2.08920 0.00000 0.00000 -0.00002 -0.00002 2.08918 D59 2.16000 0.00000 0.00000 -0.00001 -0.00001 2.15999 D60 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D61 -2.03399 0.00000 0.00000 -0.00002 -0.00002 -2.03401 D62 -2.08917 0.00000 0.00000 -0.00001 -0.00001 -2.08918 D63 2.03403 0.00000 0.00000 -0.00002 -0.00002 2.03401 D64 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D65 0.45440 0.00000 0.00000 0.00003 0.00003 0.45443 D66 -1.26762 0.00000 0.00000 -0.00015 -0.00015 -1.26777 D67 -1.77125 0.00000 0.00000 0.00001 0.00001 -1.77124 D68 0.42030 0.00000 0.00000 0.00002 0.00002 0.42032 D69 2.49222 0.00000 0.00000 0.00002 0.00002 2.49224 D70 -0.45440 0.00000 0.00000 -0.00003 -0.00003 -0.45443 D71 1.26762 0.00000 0.00000 0.00015 0.00015 1.26777 D72 -2.59464 0.00000 0.00000 0.00012 0.00012 -2.59452 D73 2.59464 0.00000 0.00000 -0.00012 -0.00012 2.59452 D74 -0.48244 0.00000 0.00000 0.00012 0.00012 -0.48232 D75 -1.57635 0.00000 0.00000 -0.00011 -0.00011 -1.57646 D76 1.57635 0.00000 0.00000 0.00011 0.00011 1.57646 D77 0.48245 0.00000 0.00000 -0.00013 -0.00013 0.48232 D78 1.92753 0.00000 0.00000 -0.00033 -0.00033 1.92720 D79 -2.24060 0.00000 0.00000 -0.00032 -0.00032 -2.24092 D80 -0.15808 0.00000 0.00000 -0.00032 -0.00032 -0.15839 D81 -1.92752 0.00000 0.00000 0.00032 0.00032 -1.92720 D82 2.24061 0.00000 0.00000 0.00030 0.00030 2.24092 D83 0.15808 0.00000 0.00000 0.00031 0.00031 0.15839 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 1.76583 0.00000 0.00000 -0.00005 -0.00005 1.76578 D86 -2.00969 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D87 -1.76582 0.00000 0.00000 0.00003 0.00003 -1.76578 D88 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D89 2.50767 0.00000 0.00000 -0.00003 -0.00003 2.50764 D90 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D91 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50764 D92 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D93 1.91017 0.00000 0.00000 -0.00017 -0.00017 1.91000 D94 -0.09874 0.00000 0.00000 -0.00018 -0.00018 -0.09893 D95 -2.69562 0.00000 0.00000 -0.00018 -0.00018 -2.69580 D96 -1.91018 0.00000 0.00000 0.00018 0.00018 -1.91000 D97 0.09872 0.00000 0.00000 0.00020 0.00020 0.09893 D98 2.69560 0.00000 0.00000 0.00020 0.00020 2.69580 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.289909D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5151 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3156 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,18) 2.3505 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,18) 2.3504 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.2223 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.2506 -DE/DX = 0.0 ! ! A3 A(2,1,17) 98.9706 -DE/DX = 0.0 ! ! A4 A(5,1,9) 115.5325 -DE/DX = 0.0 ! ! A5 A(5,1,17) 99.6531 -DE/DX = 0.0 ! ! A6 A(9,1,17) 93.7218 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.454 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.2859 -DE/DX = 0.0 ! ! A9 A(3,2,6) 119.7791 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.454 -DE/DX = 0.0 ! ! A11 A(2,3,7) 119.7792 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.2859 -DE/DX = 0.0 ! ! A13 A(3,4,8) 119.2219 -DE/DX = 0.0 ! ! A14 A(3,4,12) 120.251 -DE/DX = 0.0 ! ! A15 A(3,4,16) 98.9702 -DE/DX = 0.0 ! ! A16 A(8,4,12) 115.5328 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.6527 -DE/DX = 0.0 ! ! A18 A(12,4,16) 93.7216 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.4922 -DE/DX = 0.0 ! ! A20 A(1,9,11) 107.6852 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.7308 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6694 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6646 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2793 -DE/DX = 0.0 ! ! A25 A(9,10,18) 123.5167 -DE/DX = 0.0 ! ! A26 A(4,12,9) 112.7304 -DE/DX = 0.0 ! ! A27 A(4,12,13) 109.4921 -DE/DX = 0.0 ! ! A28 A(4,12,14) 107.6858 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.6647 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.2794 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6689 -DE/DX = 0.0 ! ! A32 A(12,13,18) 123.5175 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0597 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.887 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8871 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7874 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7871 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3909 -DE/DX = 0.0 ! ! A39 A(4,16,17) 106.8164 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.4739 -DE/DX = 0.0 ! ! A41 A(4,16,23) 106.8868 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1122 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9927 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2782 -DE/DX = 0.0 ! ! A45 A(1,17,16) 106.8162 -DE/DX = 0.0 ! ! A46 A(1,17,20) 88.4747 -DE/DX = 0.0 ! ! A47 A(1,17,22) 106.8863 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1119 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9927 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2783 -DE/DX = 0.0 ! ! A51 A(10,18,13) 60.4686 -DE/DX = 0.0 ! ! A52 A(10,18,15) 104.4928 -DE/DX = 0.0 ! ! A53 A(13,18,15) 104.4928 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8832 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8833 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -171.6774 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -5.5879 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 34.4306 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -159.4799 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -65.2489 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) 100.8406 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -157.5651 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 88.0048 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -32.6134 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 47.6251 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -66.8049 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 172.5769 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -54.9251 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) -169.3552 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) 70.0266 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 56.5225 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -71.9768 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 173.0771 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) 178.4059 -DE/DX = 0.0 ! ! D20 D(5,1,17,20) 49.9067 -DE/DX = 0.0 ! ! D21 D(5,1,17,22) -65.0394 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) -64.9016 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) 166.5992 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) 51.6531 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0005 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 166.1616 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) -166.1624 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) -0.0003 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 171.6772 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -34.4298 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) 65.2494 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) 5.5875 -DE/DX = 0.0 ! ! D33 D(7,3,4,12) 159.4805 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) -100.8403 -DE/DX = 0.0 ! ! D35 D(3,4,12,9) 32.6125 -DE/DX = 0.0 ! ! D36 D(3,4,12,13) 157.564 -DE/DX = 0.0 ! ! D37 D(3,4,12,14) -88.0061 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) -172.5769 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -47.6254 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 66.8045 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) -70.0271 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) 54.9244 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) 169.3543 -DE/DX = 0.0 ! ! D44 D(3,4,16,17) -56.5226 -DE/DX = 0.0 ! ! D45 D(3,4,16,19) 71.9767 -DE/DX = 0.0 ! ! D46 D(3,4,16,23) -173.0775 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.4055 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) -49.9062 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) 65.0396 -DE/DX = 0.0 ! ! D50 D(12,4,16,17) 64.9018 -DE/DX = 0.0 ! ! D51 D(12,4,16,19) -166.5989 -DE/DX = 0.0 ! ! D52 D(12,4,16,23) -51.6532 -DE/DX = 0.0 ! ! D53 D(1,9,10,18) 101.4849 -DE/DX = 0.0 ! ! D54 D(11,9,10,18) -142.7944 -DE/DX = 0.0 ! ! D55 D(12,9,10,18) -24.0822 -DE/DX = 0.0 ! ! D56 D(1,9,12,4) 0.0004 -DE/DX = 0.0 ! ! D57 D(1,9,12,13) -123.7577 -DE/DX = 0.0 ! ! D58 D(1,9,12,14) 119.7024 -DE/DX = 0.0 ! ! D59 D(10,9,12,4) 123.7589 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 0.0008 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.5392 -DE/DX = 0.0 ! ! D62 D(11,9,12,4) -119.7007 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.5411 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 0.0012 -DE/DX = 0.0 ! ! D65 D(9,10,18,13) 26.0352 -DE/DX = 0.0 ! ! D66 D(9,10,18,15) -72.6293 -DE/DX = 0.0 ! ! D67 D(4,12,13,18) -101.4853 -DE/DX = 0.0 ! ! D68 D(9,12,13,18) 24.0814 -DE/DX = 0.0 ! ! D69 D(14,12,13,18) 142.7935 -DE/DX = 0.0 ! ! D70 D(12,13,18,10) -26.0349 -DE/DX = 0.0 ! ! D71 D(12,13,18,15) 72.6296 -DE/DX = 0.0 ! ! D72 D(21,15,18,10) -148.6619 -DE/DX = 0.0 ! ! D73 D(21,15,18,13) 148.6619 -DE/DX = 0.0 ! ! D74 D(22,15,18,10) -27.6418 -DE/DX = 0.0 ! ! D75 D(22,15,18,13) -90.318 -DE/DX = 0.0 ! ! D76 D(23,15,18,10) 90.3183 -DE/DX = 0.0 ! ! D77 D(23,15,18,13) 27.6422 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 110.4393 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -128.3771 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.0571 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -110.4388 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 128.3777 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.0575 -DE/DX = 0.0 ! ! D84 D(4,16,17,1) 0.0 -DE/DX = 0.0 ! ! D85 D(4,16,17,20) 101.1747 -DE/DX = 0.0 ! ! D86 D(4,16,17,22) -115.147 -DE/DX = 0.0 ! ! D87 D(19,16,17,1) -101.1739 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0008 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) 143.6791 -DE/DX = 0.0 ! ! D90 D(23,16,17,1) 115.1478 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) -143.6775 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) 0.0007 -DE/DX = 0.0 ! ! D93 D(4,16,23,15) 109.4447 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6575 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) -154.4477 -DE/DX = 0.0 ! ! D96 D(1,17,22,15) -109.4453 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6564 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) 154.4463 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d)|C9H12O2|AC4515|06- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-1.1763447776,-1.3643627487,0.1 161629557|C,-2.1185038047,-0.7034327906,-0.657255274|C,-2.1182681873,0 .7043221118,-0.657034545|C,-1.1758936835,1.3646951591,0.1165991244|H,- 1.074260573,-2.4445372807,0.0219495199|H,-2.6841442984,-1.2437319679,- 1.4139074449|H,-2.6837228551,1.2450483801,-1.4135202959|H,-1.073448667 2,2.4448645491,0.0227176557|C,-0.7295419002,-0.7792048884,1.4403791717 |H,0.2533177429,-1.1838600708,1.7058271961|H,-1.4190341677,-1.14203409 69,2.2153033481|C,-0.7292782282,0.7789724129,1.4406273937|H,0.25372154 45,1.1832108502,1.7061909846|H,-1.4186307487,1.1417906373,2.2156804587 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000168|||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 10 minutes 6.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:07:19 2018.