Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 664. 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 28-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\exo_TS_ts_6-31G_opt1.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 -2.02395 0.70217 -0.70291 C -2.02326 -0.70416 -0.70214 C -1.09337 -1.35485 0.10162 C -1.09518 1.35484 0.10034 H -2.61882 1.24651 -1.42943 H -2.61774 -1.24999 -1.42782 H -0.93392 -2.42879 0.00969 H -0.93612 2.42863 0.00653 C -0.70367 0.77146 1.43397 H 0.28746 1.16207 1.74067 H -1.42258 1.14316 2.19385 C -0.70271 -0.76952 1.43477 H -1.42111 -1.14136 2.19503 H 0.28895 -1.15856 1.74176 C 2.36163 0.00075 0.35894 C 0.62822 -0.70114 -0.99537 C 0.62826 0.69973 -0.99676 H 3.4035 0.00069 0.01177 H 0.36866 -1.41776 -1.75127 H 0.36731 1.41542 -1.75294 H 2.2189 0.00172 1.44718 O 1.69774 -1.16485 -0.19775 O 1.69723 1.16517 -0.19972 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms H21 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H21 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5075 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1435 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.1455 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(10,21) 2.2722 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.2711 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0976 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4523 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) 1.0735 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.4125 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4123 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9499 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1436 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.1522 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9383 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.151 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.1554 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.6798 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1795 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 95.6565 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 114.7963 calculate D2E/DX2 analytically ! ! A11 A(7,3,16) 98.0405 calculate D2E/DX2 analytically ! ! A12 A(12,3,16) 97.2405 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.6856 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.1897 calculate D2E/DX2 analytically ! ! A15 A(1,4,17) 95.6142 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 114.8138 calculate D2E/DX2 analytically ! ! A17 A(8,4,17) 98.027 calculate D2E/DX2 analytically ! ! A18 A(9,4,17) 97.2155 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.9143 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.9281 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8079 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7605 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5879 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.5644 calculate D2E/DX2 analytically ! ! A25 A(9,10,21) 122.9758 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8088 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.9316 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 109.9035 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.5674 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.5877 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7646 calculate D2E/DX2 analytically ! ! A32 A(12,14,21) 123.0213 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.9007 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.2079 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.2061 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.7427 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.7346 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6723 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 107.7884 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 87.8556 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 102.6525 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8273 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 109.1981 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 111.1967 calculate D2E/DX2 analytically ! ! A45 A(4,17,16) 107.7472 calculate D2E/DX2 analytically ! ! A46 A(4,17,20) 87.7847 calculate D2E/DX2 analytically ! ! A47 A(4,17,23) 102.6382 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8719 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 109.2098 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 111.2138 calculate D2E/DX2 analytically ! ! A51 A(10,21,14) 61.4319 calculate D2E/DX2 analytically ! ! A52 A(10,21,15) 103.8311 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 103.8078 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 107.4035 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 107.4034 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0218 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -170.1828 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 170.145 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.016 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 169.2423 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -35.2784 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,17) 66.4457 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.8204 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 154.6589 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,17) -103.617 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.304 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 35.3114 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -66.466 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.7531 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -154.6314 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,16) 103.5912 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -33.6316 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 87.5641 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -157.547 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 169.6098 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -69.1945 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 45.6945 calculate D2E/DX2 analytically ! ! D23 D(16,3,12,9) 67.2523 calculate D2E/DX2 analytically ! ! D24 D(16,3,12,13) -171.552 calculate D2E/DX2 analytically ! ! D25 D(16,3,12,14) -56.6631 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 58.2553 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -75.2837 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) 173.4672 calculate D2E/DX2 analytically ! ! D29 D(7,3,16,17) -179.6163 calculate D2E/DX2 analytically ! ! D30 D(7,3,16,19) 46.8447 calculate D2E/DX2 analytically ! ! D31 D(7,3,16,22) -64.4044 calculate D2E/DX2 analytically ! ! D32 D(12,3,16,17) -63.1988 calculate D2E/DX2 analytically ! ! D33 D(12,3,16,19) 163.2622 calculate D2E/DX2 analytically ! ! D34 D(12,3,16,22) 52.0131 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 157.5361 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -87.5761 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 33.613 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -45.6186 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 69.2693 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -169.5416 calculate D2E/DX2 analytically ! ! D41 D(17,4,9,10) 56.7153 calculate D2E/DX2 analytically ! ! D42 D(17,4,9,11) 171.6031 calculate D2E/DX2 analytically ! ! D43 D(17,4,9,12) -67.2078 calculate D2E/DX2 analytically ! ! D44 D(1,4,17,16) -58.2613 calculate D2E/DX2 analytically ! ! D45 D(1,4,17,20) 75.2867 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,23) -173.4633 calculate D2E/DX2 analytically ! ! D47 D(8,4,17,16) 179.6168 calculate D2E/DX2 analytically ! ! D48 D(8,4,17,20) -46.8352 calculate D2E/DX2 analytically ! ! D49 D(8,4,17,23) 64.4148 calculate D2E/DX2 analytically ! ! D50 D(9,4,17,16) 63.1895 calculate D2E/DX2 analytically ! ! D51 D(9,4,17,20) -163.2624 calculate D2E/DX2 analytically ! ! D52 D(9,4,17,23) -52.0125 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,21) -98.6585 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) 145.0822 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,21) 26.5469 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) 0.006 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -120.2555 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 123.5433 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -123.5449 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.1935 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0076 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 120.2606 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.001 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.2021 calculate D2E/DX2 analytically ! ! D65 D(9,10,21,14) -29.1255 calculate D2E/DX2 analytically ! ! D66 D(9,10,21,15) 69.2589 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,21) 98.6347 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,21) -26.5639 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,21) -145.1049 calculate D2E/DX2 analytically ! ! D70 D(12,14,21,10) 29.1361 calculate D2E/DX2 analytically ! ! D71 D(12,14,21,15) -69.2869 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,10) 148.2632 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.2645 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,10) -89.6249 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) -26.1525 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,10) 26.1599 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) 89.6323 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -119.5038 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 113.8266 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) -3.2818 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 119.4893 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -113.8477 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) 3.266 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,4) 0.0048 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) -103.4322 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,23) 110.7851 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,4) 103.5612 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.1243 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) -145.6584 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,4) -110.8069 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) 145.7561 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) -0.0266 calculate D2E/DX2 analytically ! ! D93 D(3,16,22,15) -112.0961 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) 2.0906 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) 155.2716 calculate D2E/DX2 analytically ! ! D96 D(4,17,23,15) 112.0895 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) -2.0483 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) -155.3576 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023950 0.702167 -0.702909 2 6 0 -2.023262 -0.704159 -0.702136 3 6 0 -1.093371 -1.354846 0.101622 4 6 0 -1.095178 1.354842 0.100335 5 1 0 -2.618817 1.246512 -1.429432 6 1 0 -2.617738 -1.249992 -1.427820 7 1 0 -0.933918 -2.428789 0.009691 8 1 0 -0.936120 2.428628 0.006534 9 6 0 -0.703674 0.771461 1.433966 10 1 0 0.287455 1.162072 1.740673 11 1 0 -1.422582 1.143159 2.193854 12 6 0 -0.702711 -0.769515 1.434773 13 1 0 -1.421112 -1.141361 2.195032 14 1 0 0.288948 -1.158562 1.741757 15 6 0 2.361626 0.000745 0.358936 16 6 0 0.628223 -0.701140 -0.995366 17 6 0 0.628264 0.699725 -0.996757 18 1 0 3.403497 0.000691 0.011772 19 1 0 0.368660 -1.417759 -1.751273 20 1 0 0.367305 1.415423 -1.752935 21 1 0 2.218897 0.001717 1.447177 22 8 0 1.697735 -1.164850 -0.197753 23 8 0 1.697229 1.165172 -0.199723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406326 0.000000 3 C 2.396779 1.390726 0.000000 4 C 1.390612 2.396828 2.709689 0.000000 5 H 1.085363 2.165355 3.382037 2.161804 0.000000 6 H 2.165411 1.085335 2.161916 3.382101 2.496505 7 H 3.390996 2.160490 1.089601 3.788151 4.291596 8 H 2.160405 3.390936 3.787934 1.089548 2.508160 9 C 2.512800 2.912336 2.539328 1.507375 3.477426 10 H 3.394878 3.845718 3.305759 2.153960 4.301524 11 H 2.991213 3.487142 3.275033 2.129513 3.817049 12 C 2.912251 2.512868 1.507488 2.539222 3.992430 13 H 3.487129 2.991206 2.129637 3.274907 4.502574 14 H 3.845543 3.394909 2.153921 3.305642 4.929089 15 C 4.566485 4.566181 3.720328 3.721552 5.436452 16 C 3.014768 2.667652 2.143502 2.897884 3.811172 17 C 2.668444 3.014678 2.896848 2.145470 3.321102 18 H 5.519060 5.518713 4.697593 4.698898 6.316439 19 H 3.364184 2.707620 2.361083 3.641235 4.015836 20 H 2.707284 3.363275 3.639690 2.361596 3.008340 21 H 4.807832 4.807673 3.823859 3.824660 5.764362 22 O 4.194267 3.783181 2.813538 3.773336 5.095520 23 O 3.783483 4.193909 3.772101 2.814879 4.488547 6 7 8 9 10 6 H 0.000000 7 H 2.508236 0.000000 8 H 4.291556 4.857419 0.000000 9 C 3.992459 3.510438 2.199499 0.000000 10 H 4.929254 4.169213 2.471546 1.108595 0.000000 11 H 4.502454 4.215231 2.583301 1.110143 1.769169 12 C 3.477445 2.199433 3.510337 1.540977 2.192038 13 H 3.816906 2.582740 4.215396 2.180098 2.903695 14 H 4.301558 2.471625 4.168899 2.192036 2.320635 15 C 5.436074 4.109163 4.110223 3.338526 2.749557 16 C 3.320319 2.536769 3.639563 3.137540 3.327701 17 C 3.811003 3.638812 2.538306 2.772656 2.797041 18 H 6.316004 4.971473 4.972643 4.414247 3.748016 19 H 3.008545 2.412444 4.425724 4.011026 4.342328 20 H 4.015049 4.424703 2.412723 3.423160 3.503692 21 H 5.764150 4.232490 4.233141 3.022268 2.272231 22 O 4.488165 2.926802 4.460046 3.489781 3.340801 23 O 5.095113 4.459074 2.928035 2.930577 2.398460 11 12 13 14 15 11 H 0.000000 12 C 2.180078 0.000000 13 H 2.284521 1.110119 0.000000 14 H 2.903730 1.108596 1.769197 0.000000 15 C 4.358011 3.337797 4.357151 2.748123 0.000000 16 C 4.216440 2.771576 3.817356 2.795744 2.308996 17 C 3.818717 3.137276 4.216285 3.326834 2.308900 18 H 5.418280 4.413513 5.417357 3.746616 1.098189 19 H 5.032979 3.423294 4.342004 3.503540 3.230642 20 H 4.342231 4.010034 5.032099 4.341015 3.230887 21 H 3.888545 3.021712 3.887876 2.271063 1.097561 22 O 4.558845 2.929773 3.931053 2.397169 1.452331 23 O 3.932291 3.489169 4.558398 3.339512 1.452382 16 17 18 19 20 16 C 0.000000 17 C 1.400866 0.000000 18 H 3.034640 3.034419 0.000000 19 H 1.073458 2.262836 3.785573 0.000000 20 H 2.263146 1.073372 3.786043 2.833183 0.000000 21 H 2.998378 2.998357 1.861093 3.958329 3.958241 22 O 1.412469 2.293211 2.076538 2.060055 3.293394 23 O 2.293238 1.412300 2.076559 3.293013 2.060046 21 22 23 21 H 0.000000 22 O 2.082855 0.000000 23 O 2.082797 2.330023 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 2.023950 -0.702167 -0.702909 2 6 0 2.023262 0.704159 -0.702136 3 6 0 1.093371 1.354846 0.101622 4 6 0 1.095178 -1.354842 0.100335 5 1 0 2.618817 -1.246512 -1.429432 6 1 0 2.617738 1.249992 -1.427820 7 1 0 0.933918 2.428789 0.009691 8 1 0 0.936120 -2.428628 0.006534 9 6 0 0.703674 -0.771461 1.433966 10 1 0 -0.287455 -1.162072 1.740673 11 1 0 1.422582 -1.143159 2.193854 12 6 0 0.702711 0.769515 1.434773 13 1 0 1.421112 1.141361 2.195032 14 1 0 -0.288948 1.158562 1.741757 15 6 0 -2.361626 -0.000745 0.358936 16 6 0 -0.628223 0.701140 -0.995366 17 6 0 -0.628264 -0.699725 -0.996757 18 1 0 -3.403497 -0.000691 0.011772 19 1 0 -0.368660 1.417759 -1.751273 20 1 0 -0.367305 -1.415423 -1.752935 21 1 0 -2.218897 -0.001717 1.447177 22 8 0 -1.697735 1.164850 -0.197753 23 8 0 -1.697229 -1.165172 -0.199723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001512 1.0977016 1.0230550 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 660.4812671615 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= 8.07D-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) = -500.481874362 A.U. after 15 cycles NFock= 15 Conv=0.53D-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= 1.20D-01 1.25D-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= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.16D-10 2.39D-06. 61 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.32D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.71D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 393 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 -- -19.17046 -19.17041 -10.29326 -10.24125 -10.24072 Alpha occ. eigenvalues -- -10.18821 -10.18816 -10.18050 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16629 -1.08808 -0.99939 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49357 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43500 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35578 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27945 -0.20259 Alpha occ. eigenvalues -- -0.18389 Alpha virt. eigenvalues -- 0.00075 0.01773 0.08053 0.10704 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12599 0.13278 0.14452 0.14638 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22875 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31384 0.32787 0.35848 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49323 0.51331 0.52269 Alpha virt. eigenvalues -- 0.54234 0.54441 0.55283 0.56182 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61898 0.63678 0.64623 0.67781 Alpha virt. eigenvalues -- 0.68828 0.70863 0.72263 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77858 0.80105 0.80765 0.81614 0.83405 Alpha virt. eigenvalues -- 0.85087 0.85163 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88866 0.89391 0.89602 0.91398 0.92470 Alpha virt. eigenvalues -- 0.94191 0.95260 1.00794 1.01483 1.02675 Alpha virt. eigenvalues -- 1.03798 1.09766 1.09870 1.12963 1.18742 Alpha virt. eigenvalues -- 1.18860 1.22327 1.23667 1.28180 1.29229 Alpha virt. eigenvalues -- 1.37841 1.37967 1.42830 1.44445 1.45101 Alpha virt. eigenvalues -- 1.48259 1.50273 1.51869 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64709 1.66555 1.71388 1.73664 1.77203 Alpha virt. eigenvalues -- 1.77559 1.79560 1.85591 1.86279 1.89942 Alpha virt. eigenvalues -- 1.91559 1.93144 1.96922 1.98776 1.99398 Alpha virt. eigenvalues -- 2.00536 2.02754 2.03239 2.05749 2.10418 Alpha virt. eigenvalues -- 2.12862 2.15879 2.16380 2.21802 2.24011 Alpha virt. eigenvalues -- 2.25829 2.27021 2.30436 2.31425 2.32074 Alpha virt. eigenvalues -- 2.38543 2.40983 2.41149 2.44515 2.45769 Alpha virt. eigenvalues -- 2.48402 2.52544 2.54763 2.59560 2.62919 Alpha virt. eigenvalues -- 2.67327 2.69127 2.69856 2.70414 2.73703 Alpha virt. eigenvalues -- 2.75651 2.83399 2.84916 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11851 3.14238 4.01454 4.14532 4.14961 Alpha virt. eigenvalues -- 4.25176 4.27631 4.37383 4.41236 4.46794 Alpha virt. eigenvalues -- 4.51204 4.67797 4.94090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926368 0.551164 -0.044443 0.511510 0.368694 -0.050659 2 C 0.551164 4.926972 0.511210 -0.044543 -0.050684 0.368712 3 C -0.044443 0.511210 5.029891 -0.023847 0.006254 -0.053714 4 C 0.511510 -0.044543 -0.023847 5.029692 -0.053711 0.006254 5 H 0.368694 -0.050684 0.006254 -0.053711 0.622254 -0.007451 6 H -0.050659 0.368712 -0.053714 0.006254 -0.007451 0.622220 7 H 0.007152 -0.041424 0.363138 0.000207 -0.000136 -0.007465 8 H -0.041441 0.007152 0.000205 0.363149 -0.007467 -0.000137 9 C -0.021586 -0.030709 -0.035367 0.375328 0.005456 -0.000187 10 H 0.003917 0.000944 0.001750 -0.033985 -0.000192 0.000016 11 H -0.006115 0.002113 0.002052 -0.038378 -0.000043 0.000006 12 C -0.030725 -0.021540 0.375245 -0.035372 -0.000188 0.005455 13 H 0.002114 -0.006110 -0.038333 0.002047 0.000006 -0.000043 14 H 0.000942 0.003920 -0.034025 0.001753 0.000016 -0.000192 15 C -0.000147 -0.000148 0.000314 0.000316 0.000000 0.000000 16 C -0.032952 -0.034559 0.159266 -0.011932 -0.000001 0.001180 17 C -0.034306 -0.033017 -0.011971 0.158995 0.001182 -0.000003 18 H 0.000013 0.000013 -0.000132 -0.000132 0.000000 0.000000 19 H 0.002515 -0.006350 -0.031398 0.001796 0.000003 0.000554 20 H -0.006340 0.002527 0.001794 -0.031277 0.000551 0.000003 21 H -0.000069 -0.000070 0.000910 0.000906 0.000000 0.000000 22 O 0.000990 0.001077 -0.021076 -0.000629 0.000002 -0.000032 23 O 0.001066 0.000994 -0.000633 -0.021045 -0.000032 0.000002 7 8 9 10 11 12 1 C 0.007152 -0.041441 -0.021586 0.003917 -0.006115 -0.030725 2 C -0.041424 0.007152 -0.030709 0.000944 0.002113 -0.021540 3 C 0.363138 0.000205 -0.035367 0.001750 0.002052 0.375245 4 C 0.000207 0.363149 0.375328 -0.033985 -0.038378 -0.035372 5 H -0.000136 -0.007467 0.005456 -0.000192 -0.000043 -0.000188 6 H -0.007465 -0.000137 -0.000187 0.000016 0.000006 0.005455 7 H 0.610292 -0.000004 0.005443 -0.000175 -0.000125 -0.049992 8 H -0.000004 0.610277 -0.049998 -0.000707 -0.000807 0.005444 9 C 0.005443 -0.049998 5.061363 0.352033 0.372543 0.339193 10 H -0.000175 -0.000707 0.352033 0.608724 -0.040794 -0.030474 11 H -0.000125 -0.000807 0.372543 -0.040794 0.604373 -0.032935 12 C -0.049992 0.005444 0.339193 -0.030474 -0.032935 5.061596 13 H -0.000816 -0.000125 -0.032914 0.004662 -0.013179 0.372508 14 H -0.000698 -0.000175 -0.030488 -0.014023 0.004664 0.352027 15 C -0.000094 -0.000093 -0.000420 -0.000774 -0.000022 -0.000417 16 C -0.014301 0.001864 -0.018616 0.001398 0.000377 -0.009703 17 C 0.001874 -0.014255 -0.009614 -0.012453 0.002672 -0.018668 18 H 0.000001 0.000001 0.000097 0.000315 -0.000002 0.000098 19 H -0.001376 -0.000048 0.000291 -0.000069 0.000006 0.001373 20 H -0.000049 -0.001364 0.001361 0.000686 -0.000098 0.000293 21 H 0.000011 0.000011 0.000555 -0.001632 0.000046 0.000557 22 O 0.001399 -0.000023 0.001082 -0.000045 -0.000035 -0.007185 23 O -0.000023 0.001397 -0.007147 0.016342 0.000097 0.001090 13 14 15 16 17 18 1 C 0.002114 0.000942 -0.000147 -0.032952 -0.034306 0.000013 2 C -0.006110 0.003920 -0.000148 -0.034559 -0.033017 0.000013 3 C -0.038333 -0.034025 0.000314 0.159266 -0.011971 -0.000132 4 C 0.002047 0.001753 0.000316 -0.011932 0.158995 -0.000132 5 H 0.000006 0.000016 0.000000 -0.000001 0.001182 0.000000 6 H -0.000043 -0.000192 0.000000 0.001180 -0.000003 0.000000 7 H -0.000816 -0.000698 -0.000094 -0.014301 0.001874 0.000001 8 H -0.000125 -0.000175 -0.000093 0.001864 -0.014255 0.000001 9 C -0.032914 -0.030488 -0.000420 -0.018616 -0.009614 0.000097 10 H 0.004662 -0.014023 -0.000774 0.001398 -0.012453 0.000315 11 H -0.013179 0.004664 -0.000022 0.000377 0.002672 -0.000002 12 C 0.372508 0.352027 -0.000417 -0.009703 -0.018668 0.000098 13 H 0.604330 -0.040768 -0.000022 0.002680 0.000378 -0.000002 14 H -0.040768 0.608702 -0.000780 -0.012462 0.001400 0.000316 15 C -0.000022 -0.000780 4.680523 -0.052130 -0.052118 0.364824 16 C 0.002680 -0.012462 -0.052130 4.956598 0.452949 0.003057 17 C 0.000378 0.001400 -0.052118 0.452949 4.956320 0.003049 18 H -0.000002 0.000316 0.364824 0.003057 0.003049 0.610373 19 H -0.000098 0.000689 0.005570 0.382453 -0.039903 0.000112 20 H 0.000006 -0.000069 0.005573 -0.039908 0.382447 0.000110 21 H 0.000046 -0.001636 0.357239 0.005192 0.005201 -0.062043 22 O 0.000098 0.016368 0.246456 0.209124 -0.032229 -0.037527 23 O -0.000035 -0.000047 0.246414 -0.032258 0.209231 -0.037522 19 20 21 22 23 1 C 0.002515 -0.006340 -0.000069 0.000990 0.001066 2 C -0.006350 0.002527 -0.000070 0.001077 0.000994 3 C -0.031398 0.001794 0.000910 -0.021076 -0.000633 4 C 0.001796 -0.031277 0.000906 -0.000629 -0.021045 5 H 0.000003 0.000551 0.000000 0.000002 -0.000032 6 H 0.000554 0.000003 0.000000 -0.000032 0.000002 7 H -0.001376 -0.000049 0.000011 0.001399 -0.000023 8 H -0.000048 -0.001364 0.000011 -0.000023 0.001397 9 C 0.000291 0.001361 0.000555 0.001082 -0.007147 10 H -0.000069 0.000686 -0.001632 -0.000045 0.016342 11 H 0.000006 -0.000098 0.000046 -0.000035 0.000097 12 C 0.001373 0.000293 0.000557 -0.007185 0.001090 13 H -0.000098 0.000006 0.000046 0.000098 -0.000035 14 H 0.000689 -0.000069 -0.001636 0.016368 -0.000047 15 C 0.005570 0.005573 0.357239 0.246456 0.246414 16 C 0.382453 -0.039908 0.005192 0.209124 -0.032258 17 C -0.039903 0.382447 0.005201 -0.032229 0.209231 18 H 0.000112 0.000110 -0.062043 -0.037527 -0.037522 19 H 0.551352 -0.001043 -0.000368 -0.037966 0.002415 20 H -0.001043 0.551154 -0.000368 0.002415 -0.037952 21 H -0.000368 -0.000368 0.641472 -0.047736 -0.047727 22 O -0.037966 0.002415 -0.047736 8.238563 -0.040239 23 O 0.002415 -0.037952 -0.047727 -0.040239 8.238372 Mulliken charges: 1 1 C -0.107664 2 C -0.107644 3 C -0.157092 4 C -0.157104 5 H 0.115484 6 H 0.115480 7 H 0.127160 8 H 0.127142 9 C -0.277701 10 H 0.144536 11 H 0.143583 12 C -0.277679 13 H 0.143571 14 H 0.144564 15 C 0.199933 16 C 0.082683 17 C 0.082840 18 H 0.154982 19 H 0.169490 20 H 0.169545 21 H 0.149503 22 O -0.492854 23 O -0.492760 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007821 2 C 0.007836 3 C -0.029932 4 C -0.029962 9 C 0.010418 12 C 0.010457 15 C 0.504418 16 C 0.252174 17 C 0.252384 22 O -0.492854 23 O -0.492760 APT charges: 1 1 C -0.484163 2 C -0.484372 3 C -0.593139 4 C -0.592856 5 H 0.584572 6 H 0.584583 7 H 0.460299 8 H 0.460224 9 C -0.861415 10 H 0.334995 11 H 0.546136 12 C -0.861111 13 H 0.546113 14 H 0.334879 15 C -0.539834 16 C -0.365432 17 C -0.365106 18 H 0.630611 19 H 0.518019 20 H 0.517913 21 H 0.319960 22 O -0.345523 23 O -0.345354 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100409 2 C 0.100212 3 C -0.132840 4 C -0.132632 9 C 0.019716 12 C 0.019882 15 C 0.410737 16 C 0.152588 17 C 0.152807 22 O -0.345523 23 O -0.345354 Electronic spatial extent (au): = 1390.9355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3104 Y= -0.0005 Z= -0.2101 Tot= 0.3748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8564 YY= -66.1585 ZZ= -61.7298 XY= 0.0023 XZ= -2.6015 YZ= -0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2748 YY= -1.5769 ZZ= 2.8518 XY= 0.0023 XZ= -2.6015 YZ= -0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8860 YYY= 0.0117 ZZZ= -2.9498 XYY= 5.2702 XXY= -0.0145 XXZ= 1.4934 XZZ= -3.9444 YZZ= -0.0067 YYZ= -5.0909 XYZ= 0.0110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.7317 YYYY= -454.7202 ZZZZ= -407.1084 XXXY= 0.0306 XXXZ= -19.5319 YYYX= -0.0004 YYYZ= -0.0003 ZZZX= 0.3674 ZZZY= 0.0240 XXYY= -253.5773 XXZZ= -216.4505 YYZZ= -137.9463 XXYZ= -0.0189 YYXZ= -3.5044 ZZXY= -0.0031 N-N= 6.604812671615D+02 E-N=-2.486016278156D+03 KE= 4.958093995147D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.548 0.029 175.144 -1.197 0.004 128.412 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 -0.018732128 -0.018691755 0.000401250 2 6 -0.018757827 0.018658046 0.000437921 3 6 0.019804119 0.001108638 -0.007007395 4 6 0.019821590 -0.001103918 -0.007025130 5 1 0.000353538 0.000820727 -0.002234193 6 1 0.000349280 -0.000823811 -0.002245226 7 1 -0.004456514 -0.000244328 0.000198128 8 1 -0.004466372 0.000275342 0.000212084 9 6 0.000875333 0.008983152 0.012561148 10 1 -0.008473116 -0.000244162 -0.003102975 11 1 0.004652209 -0.001714352 -0.004540735 12 6 0.000891996 -0.008981166 0.012552506 13 1 0.004641539 0.001715284 -0.004547464 14 1 -0.008490894 0.000230827 -0.003087502 15 6 -0.021065377 -0.000019031 -0.021535858 16 6 0.001351892 -0.021229957 0.022315925 17 6 0.001342102 0.021235609 0.022379116 18 1 0.000676871 0.000007963 0.008313841 19 1 0.003592383 0.005364845 -0.009556932 20 1 0.003593678 -0.005363718 -0.009588975 21 1 0.007455923 -0.000002060 -0.001842557 22 8 0.007508440 0.017451490 -0.001541591 23 8 0.007531334 -0.017433663 -0.001515384 ------------------------------------------------------------------- Cartesian Forces: Max 0.022379116 RMS 0.010074506 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015315575 RMS 0.003642831 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 --- -0.04346 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03316 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08437 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15494 0.16232 Eigenvalues --- 0.16925 0.18888 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28272 0.29851 0.30385 Eigenvalues --- 0.31018 0.32083 0.33255 0.33974 0.35163 Eigenvalues --- 0.35185 0.36042 0.36145 0.38804 0.38929 Eigenvalues --- 0.40716 0.40995 0.43345 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 0.55237 0.55169 -0.18645 0.18642 0.13894 D98 R23 D87 D85 D15 1 -0.13876 -0.13838 -0.11779 0.11775 -0.11479 RFO step: Lambda0=4.432041900D-03 Lambda=-1.42071438D-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)= 0.03189945 RMS(Int)= 0.00050397 Iteration 2 RMS(Cart)= 0.00052566 RMS(Int)= 0.00021401 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65757 -0.01366 0.00000 -0.00167 -0.00219 2.65539 R2 2.62788 0.01532 0.00000 -0.00355 -0.00379 2.62408 R3 2.05104 0.00171 0.00000 0.00358 0.00358 2.05462 R4 2.62809 0.01530 0.00000 -0.00363 -0.00387 2.62422 R5 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R6 2.05905 -0.00043 0.00000 -0.00088 -0.00088 2.05817 R7 2.84874 0.00304 0.00000 0.00830 0.00843 2.85716 R8 4.05063 0.00079 0.00000 0.17547 0.17564 4.22627 R9 2.05895 -0.00040 0.00000 -0.00082 -0.00082 2.05813 R10 2.84853 0.00306 0.00000 0.00839 0.00852 2.85704 R11 4.05435 0.00078 0.00000 0.17480 0.17496 4.22932 R12 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R13 2.09787 -0.00670 0.00000 -0.01458 -0.01458 2.08329 R14 2.91202 0.00338 0.00000 0.02076 0.02068 2.93271 R15 4.29389 0.00201 0.00000 0.05746 0.05752 4.35142 R16 2.09782 -0.00669 0.00000 -0.01456 -0.01456 2.08326 R17 2.09494 -0.00749 0.00000 -0.01619 -0.01604 2.07890 R18 4.29169 0.00202 0.00000 0.05769 0.05775 4.34944 R19 2.07528 -0.00199 0.00000 0.00039 0.00039 2.07566 R20 2.07409 -0.00233 0.00000 -0.00114 -0.00141 2.07268 R21 2.74451 -0.01320 0.00000 -0.03745 -0.03750 2.70701 R22 2.74460 -0.01321 0.00000 -0.03747 -0.03752 2.70708 R23 2.64725 0.00406 0.00000 -0.01757 -0.01702 2.63023 R24 2.02854 0.00228 0.00000 0.00376 0.00376 2.03230 R25 2.66918 -0.00858 0.00000 -0.02616 -0.02636 2.64282 R26 2.02838 0.00231 0.00000 0.00383 0.00383 2.03221 R27 2.66886 -0.00857 0.00000 -0.02608 -0.02627 2.64259 A1 2.05861 -0.00022 0.00000 0.00584 0.00561 2.06422 A2 2.09690 -0.00005 0.00000 -0.00217 -0.00232 2.09458 A3 2.11450 -0.00009 0.00000 -0.00847 -0.00856 2.10594 A4 2.05841 -0.00022 0.00000 0.00590 0.00567 2.06408 A5 2.09703 -0.00005 0.00000 -0.00224 -0.00239 2.09464 A6 2.11456 -0.00009 0.00000 -0.00848 -0.00857 2.10599 A7 2.10626 -0.00135 0.00000 -0.01236 -0.01278 2.09348 A8 2.09753 -0.00051 0.00000 0.00067 0.00117 2.09870 A9 1.66952 0.00667 0.00000 0.03118 0.03095 1.70047 A10 2.00357 0.00024 0.00000 0.01008 0.01003 2.01360 A11 1.71113 0.00004 0.00000 0.00491 0.00541 1.71654 A12 1.69717 -0.00307 0.00000 -0.03393 -0.03400 1.66317 A13 2.10636 -0.00134 0.00000 -0.01235 -0.01277 2.09359 A14 2.09771 -0.00051 0.00000 0.00062 0.00112 2.09882 A15 1.66878 0.00667 0.00000 0.03130 0.03107 1.69985 A16 2.00388 0.00024 0.00000 0.00999 0.00994 2.01382 A17 1.71089 0.00004 0.00000 0.00507 0.00557 1.71647 A18 1.69673 -0.00307 0.00000 -0.03386 -0.03392 1.66281 A19 1.91837 -0.00016 0.00000 0.00330 0.00369 1.92206 A20 1.88370 0.00039 0.00000 -0.00506 -0.00510 1.87861 A21 1.96887 -0.00116 0.00000 -0.00094 -0.00130 1.96757 A22 1.84587 -0.00035 0.00000 -0.00167 -0.00180 1.84407 A23 1.93012 0.00093 0.00000 0.00727 0.00708 1.93721 A24 1.91226 0.00039 0.00000 -0.00331 -0.00303 1.90923 A25 2.14633 -0.00067 0.00000 0.00473 0.00487 2.15120 A26 1.96889 -0.00116 0.00000 -0.00096 -0.00132 1.96756 A27 1.88376 0.00038 0.00000 -0.00509 -0.00513 1.87863 A28 1.91818 -0.00016 0.00000 0.00339 0.00378 1.92195 A29 1.91231 0.00039 0.00000 -0.00331 -0.00303 1.90929 A30 1.93012 0.00093 0.00000 0.00725 0.00707 1.93719 A31 1.84594 -0.00035 0.00000 -0.00169 -0.00182 1.84412 A32 2.14713 -0.00067 0.00000 0.00465 0.00479 2.15192 A33 2.02285 -0.00537 0.00000 -0.05679 -0.05660 1.96625 A34 1.88858 0.00115 0.00000 0.01767 0.01731 1.90590 A35 1.88855 0.00114 0.00000 0.01767 0.01731 1.90587 A36 1.89792 -0.00030 0.00000 0.00783 0.00759 1.90551 A37 1.89778 -0.00030 0.00000 0.00787 0.00763 1.90541 A38 1.86178 0.00451 0.00000 0.01074 0.01080 1.87258 A39 1.88126 -0.00063 0.00000 -0.00876 -0.00870 1.87256 A40 1.53337 0.00304 0.00000 0.00492 0.00425 1.53762 A41 1.79162 0.00537 0.00000 0.01981 0.01965 1.81128 A42 2.30082 -0.00510 0.00000 -0.03752 -0.03731 2.26351 A43 1.90587 -0.00243 0.00000 -0.00154 -0.00169 1.90417 A44 1.94075 0.00390 0.00000 0.03393 0.03383 1.97458 A45 1.88054 -0.00063 0.00000 -0.00862 -0.00857 1.87197 A46 1.53213 0.00304 0.00000 0.00515 0.00448 1.53661 A47 1.79138 0.00536 0.00000 0.01991 0.01975 1.81113 A48 2.30160 -0.00511 0.00000 -0.03777 -0.03756 2.26404 A49 1.90607 -0.00241 0.00000 -0.00153 -0.00169 1.90438 A50 1.94105 0.00391 0.00000 0.03392 0.03382 1.97487 A51 1.07219 -0.00008 0.00000 -0.00568 -0.00587 1.06632 A52 1.81219 -0.00011 0.00000 -0.00107 -0.00108 1.81111 A53 1.81179 -0.00010 0.00000 -0.00097 -0.00098 1.81080 A54 1.87454 0.00012 0.00000 -0.00451 -0.00451 1.87003 A55 1.87454 0.00011 0.00000 -0.00455 -0.00455 1.87000 D1 -0.00038 0.00000 0.00000 0.00002 0.00002 -0.00036 D2 -2.97025 0.00233 0.00000 0.03195 0.03222 -2.93803 D3 2.96959 -0.00233 0.00000 -0.03182 -0.03209 2.93750 D4 -0.00028 0.00001 0.00000 0.00011 0.00011 -0.00017 D5 2.95383 0.00062 0.00000 0.01177 0.01147 2.96531 D6 -0.61573 -0.00369 0.00000 0.00943 0.00925 -0.60647 D7 1.15970 -0.00332 0.00000 -0.01108 -0.01139 1.14831 D8 -0.01432 0.00297 0.00000 0.04328 0.04315 0.02883 D9 2.69931 -0.00134 0.00000 0.04094 0.04092 2.74023 D10 -1.80846 -0.00097 0.00000 0.02043 0.02029 -1.78817 D11 -2.95491 -0.00060 0.00000 -0.01138 -0.01109 -2.96600 D12 0.61630 0.00370 0.00000 -0.00946 -0.00928 0.60702 D13 -1.16005 0.00333 0.00000 0.01120 0.01150 -1.14855 D14 0.01314 -0.00296 0.00000 -0.04298 -0.04285 -0.02971 D15 -2.69883 0.00134 0.00000 -0.04106 -0.04104 -2.73987 D16 1.80801 0.00097 0.00000 -0.02040 -0.02026 1.78775 D17 -0.58698 -0.00322 0.00000 0.01124 0.01106 -0.57592 D18 1.52828 -0.00320 0.00000 0.00298 0.00294 1.53122 D19 -2.74971 -0.00349 0.00000 -0.00005 -0.00006 -2.74977 D20 2.96025 0.00120 0.00000 0.01819 0.01804 2.97829 D21 -1.20767 0.00122 0.00000 0.00993 0.00992 -1.19775 D22 0.79752 0.00093 0.00000 0.00690 0.00692 0.80444 D23 1.17377 0.00264 0.00000 0.02732 0.02690 1.20067 D24 -2.99415 0.00266 0.00000 0.01906 0.01878 -2.97537 D25 -0.98896 0.00238 0.00000 0.01604 0.01578 -0.97318 D26 1.01675 -0.00247 0.00000 -0.01734 -0.01709 0.99966 D27 -1.31395 0.00196 0.00000 0.02341 0.02347 -1.29047 D28 3.02757 -0.00298 0.00000 -0.01345 -0.01350 3.01407 D29 -3.13490 -0.00233 0.00000 -0.02193 -0.02162 3.12667 D30 0.81759 0.00211 0.00000 0.01882 0.01894 0.83653 D31 -1.12407 -0.00284 0.00000 -0.01804 -0.01804 -1.14210 D32 -1.10303 -0.00275 0.00000 -0.01798 -0.01759 -1.12061 D33 2.84946 0.00168 0.00000 0.02277 0.02297 2.87244 D34 0.90780 -0.00326 0.00000 -0.01409 -0.01400 0.89380 D35 2.74952 0.00348 0.00000 0.00008 0.00009 2.74962 D36 -1.52849 0.00320 0.00000 -0.00295 -0.00291 -1.53140 D37 0.58666 0.00322 0.00000 -0.01118 -0.01099 0.57566 D38 -0.79619 -0.00094 0.00000 -0.00722 -0.00724 -0.80344 D39 1.20898 -0.00123 0.00000 -0.01025 -0.01025 1.19873 D40 -2.95906 -0.00120 0.00000 -0.01848 -0.01833 -2.97739 D41 0.98987 -0.00238 0.00000 -0.01617 -0.01592 0.97395 D42 2.99504 -0.00267 0.00000 -0.01920 -0.01892 2.97612 D43 -1.17300 -0.00264 0.00000 -0.02743 -0.02700 -1.20000 D44 -1.01685 0.00249 0.00000 0.01743 0.01718 -0.99967 D45 1.31400 -0.00196 0.00000 -0.02343 -0.02349 1.29051 D46 -3.02751 0.00298 0.00000 0.01344 0.01350 -3.01400 D47 3.13490 0.00233 0.00000 0.02198 0.02167 -3.12662 D48 -0.81743 -0.00211 0.00000 -0.01887 -0.01900 -0.83643 D49 1.12425 0.00283 0.00000 0.01799 0.01799 1.14224 D50 1.10287 0.00276 0.00000 0.01806 0.01767 1.12054 D51 -2.84947 -0.00169 0.00000 -0.02279 -0.02300 -2.87246 D52 -0.90779 0.00326 0.00000 0.01408 0.01399 -0.89380 D53 -1.72192 0.00041 0.00000 -0.02538 -0.02540 -1.74731 D54 2.53216 0.00023 0.00000 -0.02017 -0.02026 2.51190 D55 0.46333 -0.00052 0.00000 -0.01907 -0.01933 0.44400 D56 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00006 D57 -2.09886 0.00000 0.00000 0.00934 0.00939 -2.08946 D58 2.15624 -0.00035 0.00000 0.00915 0.00930 2.16554 D59 -2.15627 0.00035 0.00000 -0.00915 -0.00930 -2.16556 D60 2.02796 0.00035 0.00000 0.00024 0.00014 2.02809 D61 -0.00013 0.00000 0.00000 0.00005 0.00005 -0.00009 D62 2.09894 0.00000 0.00000 -0.00937 -0.00942 2.08952 D63 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D64 -2.02811 -0.00035 0.00000 -0.00018 -0.00008 -2.02818 D65 -0.50834 0.00079 0.00000 0.02373 0.02386 -0.48447 D66 1.20880 0.00071 0.00000 0.02221 0.02230 1.23110 D67 1.72150 -0.00041 0.00000 0.02540 0.02542 1.74692 D68 -0.46363 0.00052 0.00000 0.01907 0.01933 -0.44430 D69 -2.53256 -0.00023 0.00000 0.02018 0.02028 -2.51228 D70 0.50852 -0.00079 0.00000 -0.02373 -0.02386 0.48466 D71 -1.20929 -0.00070 0.00000 -0.02205 -0.02214 -1.23143 D72 2.58768 0.00006 0.00000 0.00313 0.00323 2.59091 D73 -2.58770 -0.00006 0.00000 -0.00309 -0.00319 -2.59090 D74 -1.56425 -0.00246 0.00000 -0.00751 -0.00746 -1.57171 D75 -0.45645 -0.00257 0.00000 -0.01373 -0.01388 -0.47033 D76 0.45658 0.00257 0.00000 0.01372 0.01387 0.47045 D77 1.56438 0.00246 0.00000 0.00750 0.00745 1.57183 D78 -2.08574 -0.00574 0.00000 -0.05527 -0.05559 -2.14133 D79 1.98665 0.00039 0.00000 -0.00146 -0.00155 1.98510 D80 -0.05728 -0.00152 0.00000 -0.02042 -0.02046 -0.07774 D81 2.08548 0.00574 0.00000 0.05535 0.05567 2.14115 D82 -1.98702 -0.00039 0.00000 0.00157 0.00166 -1.98536 D83 0.05700 0.00152 0.00000 0.02050 0.02054 0.07754 D84 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D85 -1.80523 -0.00100 0.00000 0.02162 0.02131 -1.78392 D86 1.93357 0.00476 0.00000 0.01806 0.01781 1.95138 D87 1.80748 0.00099 0.00000 -0.02214 -0.02182 1.78566 D88 0.00217 -0.00001 0.00000 -0.00047 -0.00046 0.00171 D89 -2.54222 0.00575 0.00000 -0.00402 -0.00396 -2.54618 D90 -1.93395 -0.00477 0.00000 -0.01798 -0.01773 -1.95167 D91 2.54392 -0.00576 0.00000 0.00369 0.00363 2.54756 D92 -0.00046 0.00000 0.00000 0.00013 0.00013 -0.00033 D93 -1.95645 -0.00008 0.00000 0.01352 0.01349 -1.94295 D94 0.03649 0.00082 0.00000 0.01254 0.01245 0.04894 D95 2.71000 -0.00651 0.00000 -0.00801 -0.00826 2.70174 D96 1.95633 0.00008 0.00000 -0.01353 -0.01350 1.94283 D97 -0.03575 -0.00082 0.00000 -0.01275 -0.01266 -0.04841 D98 -2.71150 0.00650 0.00000 0.00826 0.00851 -2.70299 Item Value Threshold Converged? Maximum Force 0.015316 0.000450 NO RMS Force 0.003643 0.000300 NO Maximum Displacement 0.121587 0.001800 NO RMS Displacement 0.031902 0.001200 NO Predicted change in Energy=-4.912610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072957 0.701564 -0.678286 2 6 0 -2.072309 -0.703606 -0.677434 3 6 0 -1.134434 -1.360268 0.108445 4 6 0 -1.136088 1.360179 0.107034 5 1 0 -2.657379 1.244649 -1.416957 6 1 0 -2.656328 -1.248174 -1.415313 7 1 0 -0.998259 -2.436151 0.007699 8 1 0 -1.000450 2.435945 0.004562 9 6 0 -0.710479 0.776905 1.435355 10 1 0 0.274970 1.171772 1.723831 11 1 0 -1.413583 1.142935 2.201525 12 6 0 -0.709574 -0.775017 1.436208 13 1 0 -1.412225 -1.141075 2.202758 14 1 0 0.276364 -1.168395 1.725032 15 6 0 2.384343 0.000774 0.350212 16 6 0 0.689489 -0.696568 -1.002634 17 6 0 0.689467 0.695288 -1.003899 18 1 0 3.445523 0.000772 0.066727 19 1 0 0.419720 -1.384091 -1.784375 20 1 0 0.418470 1.381792 -1.786050 21 1 0 2.237362 0.001682 1.437135 22 8 0 1.747114 -1.153477 -0.209841 23 8 0 1.746647 1.153905 -0.211717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405170 0.000000 3 C 2.398108 1.388677 0.000000 4 C 1.388606 2.398147 2.720448 0.000000 5 H 1.087256 2.164462 3.381096 2.156438 0.000000 6 H 2.164488 1.087243 2.156517 3.381150 2.492824 7 H 3.386857 2.150512 1.089135 3.800129 4.281426 8 H 2.150496 3.386854 3.799997 1.089114 2.487030 9 C 2.515850 2.917255 2.551066 1.511883 3.484952 10 H 3.391758 3.846146 3.317698 2.154209 4.297503 11 H 2.987121 3.483108 3.274894 2.123933 3.827634 12 C 2.917223 2.515876 1.511946 2.551016 4.001693 13 H 3.483144 2.987071 2.123996 3.274841 4.510479 14 H 3.846036 3.391776 2.154187 3.317623 4.929678 15 C 4.627789 4.627522 3.780566 3.781606 5.485351 16 C 3.113051 2.780888 2.236446 2.965519 3.891210 17 C 2.781555 3.113020 2.964665 2.238057 3.416693 18 H 5.612466 5.612165 4.778094 4.779202 6.402653 19 H 3.433195 2.810443 2.449231 3.678176 4.063718 20 H 2.810171 3.432477 3.676890 2.449670 3.100950 21 H 4.852184 4.852021 3.871607 3.872318 5.800802 22 O 4.272418 3.874148 2.906439 3.838193 5.158265 23 O 3.874490 4.272197 3.837212 2.907630 4.566868 6 7 8 9 10 6 H 0.000000 7 H 2.487055 0.000000 8 H 4.281438 4.872097 0.000000 9 C 4.001698 3.527711 2.209902 0.000000 10 H 4.929794 4.193248 2.486104 1.100113 0.000000 11 H 4.510358 4.218438 2.582479 1.102428 1.755059 12 C 3.484954 2.209829 3.527675 1.551922 2.200464 13 H 3.827492 2.582029 4.218613 2.181743 2.902631 14 H 4.297536 2.486183 4.193034 2.200446 2.340168 15 C 5.485008 4.183051 4.184059 3.370139 2.776242 16 C 3.416001 2.625912 3.699050 3.174086 3.331086 17 C 3.891098 3.698332 2.627298 2.813623 2.799886 18 H 6.402257 5.068459 5.069576 4.443859 3.764259 19 H 3.101088 2.515755 4.450826 4.039049 4.342914 20 H 4.063072 4.449870 2.516120 3.466679 3.519086 21 H 5.800587 4.295994 4.296664 3.048072 2.302670 22 O 4.566446 3.038034 4.525375 3.531686 3.363492 23 O 5.157985 4.524505 3.039234 2.982020 2.431563 11 12 13 14 15 11 H 0.000000 12 C 2.181714 0.000000 13 H 2.284011 1.102414 0.000000 14 H 2.902621 1.100108 1.755079 0.000000 15 C 4.376771 3.369504 4.376034 2.775006 0.000000 16 C 4.251272 2.812736 3.858669 2.798831 2.277939 17 C 3.859786 3.173836 4.251116 3.330321 2.277844 18 H 5.428887 4.443215 5.428090 3.763044 1.098393 19 H 5.063028 3.466761 4.394577 3.518951 3.214663 20 H 4.394795 4.038224 5.062301 4.341813 3.214884 21 H 3.900788 3.047572 3.900201 2.301626 1.096816 22 O 4.591100 2.981279 3.975200 2.430445 1.432486 23 O 3.976293 3.531206 4.590762 3.362410 1.432526 16 17 18 19 20 16 C 0.000000 17 C 1.391857 0.000000 18 H 3.037357 3.037176 0.000000 19 H 1.075445 2.237347 3.807875 0.000000 20 H 2.237582 1.075400 3.808286 2.765883 0.000000 21 H 2.972530 2.972494 1.826930 3.949977 3.949936 22 O 1.398519 2.273121 2.072046 2.072273 3.267616 23 O 2.273187 1.398397 2.072058 3.267325 2.072320 21 22 23 21 H 0.000000 22 O 2.070571 0.000000 23 O 2.070539 2.307382 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 2.068388 -0.701766 -0.708634 2 6 0 2.067836 0.703404 -0.707946 3 6 0 1.141428 1.360219 0.091294 4 6 0 1.142900 -1.360229 0.090192 5 1 0 2.642067 -1.244977 -1.455588 6 1 0 2.641187 1.247846 -1.454235 7 1 0 1.003878 2.436097 -0.007611 8 1 0 1.005735 -2.435998 -0.010181 9 6 0 0.736521 -0.776767 1.424441 10 1 0 -0.244689 -1.171539 1.727143 11 1 0 1.450577 -1.142746 2.180438 12 6 0 0.735721 0.775155 1.425116 13 1 0 1.449373 1.141264 2.181410 14 1 0 -0.245927 1.168629 1.728077 15 6 0 -2.373578 -0.000579 0.383936 16 6 0 -0.698365 0.696495 -0.993291 17 6 0 -0.698443 -0.695362 -0.994386 18 1 0 -3.438736 -0.000547 0.115780 19 1 0 -0.439854 1.383906 -1.778925 20 1 0 -0.438793 -1.381977 -1.780278 21 1 0 -2.210942 -0.001364 1.468627 22 8 0 -1.744422 1.153565 -0.185388 23 8 0 -1.744119 -1.153817 -0.186987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9064026 1.0591390 0.9898772 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 656.2920997031 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\exo_TS_ts_6-31G_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000063 -0.006241 0.000027 Ang= 0.72 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) = -500.486819341 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008243075 -0.006049069 0.001183354 2 6 -0.008254814 0.006038872 0.001197015 3 6 0.008634699 0.000589040 -0.003652269 4 6 0.008654208 -0.000594911 -0.003672611 5 1 0.000580756 0.000239750 -0.001141690 6 1 0.000580345 -0.000240895 -0.001146514 7 1 -0.002378861 -0.000221219 0.000478173 8 1 -0.002389874 0.000232671 0.000488304 9 6 -0.000213861 0.002876881 0.004865665 10 1 -0.003316373 0.000536591 -0.001806375 11 1 0.001508386 -0.000582306 -0.001405314 12 6 -0.000205790 -0.002874125 0.004859947 13 1 0.001502736 0.000584860 -0.001408749 14 1 -0.003326515 -0.000545945 -0.001795751 15 6 -0.007255345 -0.000005566 -0.007825505 16 6 -0.000799867 -0.009550999 0.009085302 17 6 -0.000833400 0.009560739 0.009127206 18 1 0.000425357 0.000003551 0.003738045 19 1 0.001627885 0.002789282 -0.004249331 20 1 0.001642423 -0.002792168 -0.004264078 21 1 0.003954011 0.000000363 0.000138487 22 8 0.004050155 0.005744069 -0.001399513 23 8 0.004056815 -0.005739464 -0.001393796 ------------------------------------------------------------------- Cartesian Forces: Max 0.009560739 RMS 0.004100022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005749551 RMS 0.001407488 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 --- -0.04203 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 0.02359 0.02509 Eigenvalues --- 0.02909 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05030 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08240 0.08398 0.08866 0.09430 0.11210 Eigenvalues --- 0.11790 0.12182 0.12729 0.15492 0.16235 Eigenvalues --- 0.16922 0.18901 0.23090 0.23913 0.25535 Eigenvalues --- 0.26075 0.27577 0.28268 0.29836 0.30385 Eigenvalues --- 0.31001 0.32082 0.33288 0.33985 0.35163 Eigenvalues --- 0.35186 0.36041 0.36146 0.38804 0.38928 Eigenvalues --- 0.40712 0.40994 0.43289 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.55606 -0.55545 0.18265 -0.18263 -0.14319 D98 R23 D85 D87 D15 1 0.14308 0.13453 -0.11449 0.11447 0.11016 RFO step: Lambda0=7.663673724D-04 Lambda=-3.68159310D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02749744 RMS(Int)= 0.00035320 Iteration 2 RMS(Cart)= 0.00034691 RMS(Int)= 0.00016626 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R2 2.62408 0.00575 0.00000 -0.00468 -0.00481 2.61928 R3 2.05462 0.00058 0.00000 0.00189 0.00189 2.05651 R4 2.62422 0.00575 0.00000 -0.00481 -0.00494 2.61928 R5 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R6 2.05817 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R7 2.85716 0.00125 0.00000 0.00503 0.00507 2.86224 R8 4.22627 0.00084 0.00000 0.12938 0.12951 4.35578 R9 2.05813 -0.00011 0.00000 -0.00018 -0.00018 2.05794 R10 2.85704 0.00125 0.00000 0.00514 0.00519 2.86223 R11 4.22932 0.00083 0.00000 0.12723 0.12736 4.35668 R12 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R13 2.08329 -0.00213 0.00000 -0.00676 -0.00676 2.07653 R14 2.93271 0.00133 0.00000 0.01204 0.01196 2.94467 R15 4.35142 0.00153 0.00000 0.07319 0.07319 4.42461 R16 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R17 2.07890 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R18 4.34944 0.00153 0.00000 0.07403 0.07402 4.42347 R19 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R20 2.07268 -0.00059 0.00000 0.00197 0.00183 2.07451 R21 2.70701 -0.00401 0.00000 -0.01491 -0.01502 2.69198 R22 2.70708 -0.00401 0.00000 -0.01497 -0.01508 2.69200 R23 2.63023 0.00241 0.00000 -0.00818 -0.00776 2.62247 R24 2.03230 0.00090 0.00000 0.00287 0.00287 2.03517 R25 2.64282 -0.00220 0.00000 -0.01155 -0.01155 2.63127 R26 2.03221 0.00091 0.00000 0.00296 0.00296 2.03517 R27 2.64259 -0.00220 0.00000 -0.01135 -0.01135 2.63124 A1 2.06422 -0.00015 0.00000 0.00338 0.00326 2.06748 A2 2.09458 0.00001 0.00000 -0.00350 -0.00378 2.09080 A3 2.10594 -0.00008 0.00000 -0.00655 -0.00678 2.09917 A4 2.06408 -0.00015 0.00000 0.00352 0.00339 2.06748 A5 2.09464 0.00001 0.00000 -0.00357 -0.00384 2.09080 A6 2.10599 -0.00008 0.00000 -0.00660 -0.00683 2.09916 A7 2.09348 -0.00069 0.00000 -0.01161 -0.01203 2.08145 A8 2.09870 -0.00030 0.00000 0.00101 0.00125 2.09994 A9 1.70047 0.00291 0.00000 0.02233 0.02220 1.72268 A10 2.01360 0.00020 0.00000 0.00488 0.00498 2.01858 A11 1.71654 0.00018 0.00000 0.01619 0.01641 1.73296 A12 1.66317 -0.00129 0.00000 -0.02540 -0.02536 1.63781 A13 2.09359 -0.00069 0.00000 -0.01170 -0.01213 2.08146 A14 2.09882 -0.00030 0.00000 0.00089 0.00112 2.09995 A15 1.69985 0.00291 0.00000 0.02277 0.02264 1.72249 A16 2.01382 0.00020 0.00000 0.00471 0.00481 2.01863 A17 1.71647 0.00018 0.00000 0.01641 0.01663 1.73310 A18 1.66281 -0.00129 0.00000 -0.02513 -0.02510 1.63771 A19 1.92206 -0.00001 0.00000 -0.00749 -0.00725 1.91481 A20 1.87861 0.00009 0.00000 -0.00031 -0.00034 1.87826 A21 1.96757 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A22 1.84407 -0.00013 0.00000 -0.00035 -0.00041 1.84366 A23 1.93721 0.00030 0.00000 0.01026 0.01013 1.94733 A24 1.90923 0.00015 0.00000 -0.00231 -0.00214 1.90709 A25 2.15120 0.00000 0.00000 0.00521 0.00503 2.15623 A26 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A27 1.87863 0.00009 0.00000 -0.00033 -0.00037 1.87826 A28 1.92195 -0.00001 0.00000 -0.00739 -0.00715 1.91481 A29 1.90929 0.00015 0.00000 -0.00235 -0.00218 1.90710 A30 1.93719 0.00030 0.00000 0.01027 0.01013 1.94732 A31 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A32 2.15192 0.00000 0.00000 0.00492 0.00474 2.15666 A33 1.96625 -0.00221 0.00000 -0.04332 -0.04328 1.92297 A34 1.90590 0.00048 0.00000 0.01016 0.01008 1.91598 A35 1.90587 0.00048 0.00000 0.01018 0.01011 1.91597 A36 1.90551 -0.00010 0.00000 0.01086 0.01091 1.91641 A37 1.90541 -0.00010 0.00000 0.01095 0.01099 1.91641 A38 1.87258 0.00166 0.00000 0.00328 0.00294 1.87553 A39 1.87256 -0.00033 0.00000 -0.00676 -0.00675 1.86581 A40 1.53762 0.00144 0.00000 0.00800 0.00750 1.54512 A41 1.81128 0.00233 0.00000 0.03115 0.03107 1.84235 A42 2.26351 -0.00235 0.00000 -0.03631 -0.03613 2.22738 A43 1.90417 -0.00096 0.00000 -0.00054 -0.00077 1.90340 A44 1.97458 0.00161 0.00000 0.02159 0.02112 1.99570 A45 1.87197 -0.00033 0.00000 -0.00630 -0.00628 1.86570 A46 1.53661 0.00144 0.00000 0.00879 0.00831 1.54492 A47 1.81113 0.00233 0.00000 0.03137 0.03130 1.84243 A48 2.26404 -0.00235 0.00000 -0.03678 -0.03660 2.22744 A49 1.90438 -0.00095 0.00000 -0.00071 -0.00096 1.90342 A50 1.97487 0.00161 0.00000 0.02141 0.02090 1.99577 A51 1.06632 -0.00019 0.00000 -0.00774 -0.00782 1.05850 A52 1.81111 -0.00015 0.00000 -0.00284 -0.00283 1.80828 A53 1.81080 -0.00015 0.00000 -0.00264 -0.00263 1.80817 A54 1.87003 0.00008 0.00000 -0.00303 -0.00319 1.86684 A55 1.87000 0.00008 0.00000 -0.00300 -0.00316 1.86684 D1 -0.00036 0.00000 0.00000 0.00026 0.00025 -0.00011 D2 -2.93803 0.00118 0.00000 0.03730 0.03746 -2.90057 D3 2.93750 -0.00118 0.00000 -0.03688 -0.03704 2.90046 D4 -0.00017 0.00000 0.00000 0.00017 0.00016 -0.00001 D5 2.96531 0.00042 0.00000 0.02245 0.02217 2.98748 D6 -0.60647 -0.00163 0.00000 0.00740 0.00728 -0.59919 D7 1.14831 -0.00143 0.00000 -0.00804 -0.00816 1.14015 D8 0.02883 0.00160 0.00000 0.05946 0.05928 0.08810 D9 2.74023 -0.00045 0.00000 0.04441 0.04439 2.78462 D10 -1.78817 -0.00025 0.00000 0.02897 0.02895 -1.75922 D11 -2.96600 -0.00041 0.00000 -0.02180 -0.02153 -2.98753 D12 0.60702 0.00163 0.00000 -0.00783 -0.00771 0.59931 D13 -1.14855 0.00143 0.00000 0.00817 0.00829 -1.14026 D14 -0.02971 -0.00159 0.00000 -0.05872 -0.05855 -0.08825 D15 -2.73987 0.00045 0.00000 -0.04475 -0.04473 -2.78460 D16 1.78775 0.00025 0.00000 -0.02874 -0.02873 1.75901 D17 -0.57592 -0.00147 0.00000 0.00853 0.00841 -0.56752 D18 1.53122 -0.00146 0.00000 0.00529 0.00524 1.53647 D19 -2.74977 -0.00157 0.00000 0.00081 0.00083 -2.74895 D20 2.97829 0.00069 0.00000 0.02576 0.02574 3.00403 D21 -1.19775 0.00069 0.00000 0.02252 0.02258 -1.17517 D22 0.80444 0.00059 0.00000 0.01804 0.01816 0.82260 D23 1.20067 0.00110 0.00000 0.01942 0.01920 1.21987 D24 -2.97537 0.00110 0.00000 0.01618 0.01604 -2.95933 D25 -0.97318 0.00100 0.00000 0.01170 0.01162 -0.96156 D26 0.99966 -0.00104 0.00000 -0.01167 -0.01153 0.98813 D27 -1.29047 0.00100 0.00000 0.02572 0.02577 -1.26471 D28 3.01407 -0.00118 0.00000 -0.00075 -0.00083 3.01324 D29 3.12667 -0.00097 0.00000 -0.01411 -0.01379 3.11288 D30 0.83653 0.00107 0.00000 0.02328 0.02351 0.86004 D31 -1.14210 -0.00112 0.00000 -0.00320 -0.00309 -1.14520 D32 -1.12061 -0.00101 0.00000 -0.01159 -0.01136 -1.13197 D33 2.87244 0.00103 0.00000 0.02580 0.02594 2.89838 D34 0.89380 -0.00115 0.00000 -0.00068 -0.00066 0.89313 D35 2.74962 0.00157 0.00000 -0.00056 -0.00058 2.74904 D36 -1.53140 0.00146 0.00000 -0.00503 -0.00498 -1.53638 D37 0.57566 0.00147 0.00000 -0.00820 -0.00808 0.56759 D38 -0.80344 -0.00059 0.00000 -0.01879 -0.01891 -0.82235 D39 1.19873 -0.00070 0.00000 -0.02326 -0.02332 1.17541 D40 -2.97739 -0.00069 0.00000 -0.02643 -0.02642 -3.00381 D41 0.97395 -0.00100 0.00000 -0.01211 -0.01203 0.96192 D42 2.97612 -0.00110 0.00000 -0.01658 -0.01643 2.95969 D43 -1.20000 -0.00110 0.00000 -0.01975 -0.01953 -1.21953 D44 -0.99967 0.00104 0.00000 0.01176 0.01162 -0.98805 D45 1.29051 -0.00100 0.00000 -0.02570 -0.02575 1.26476 D46 -3.01400 0.00118 0.00000 0.00076 0.00084 -3.01316 D47 -3.12662 0.00097 0.00000 0.01415 0.01382 -3.11279 D48 -0.83643 -0.00107 0.00000 -0.02331 -0.02355 -0.85998 D49 1.14224 0.00111 0.00000 0.00314 0.00304 1.14527 D50 1.12054 0.00101 0.00000 0.01170 0.01147 1.13201 D51 -2.87246 -0.00103 0.00000 -0.02576 -0.02590 -2.89837 D52 -0.89380 0.00115 0.00000 0.00070 0.00069 -0.89311 D53 -1.74731 -0.00017 0.00000 -0.02720 -0.02723 -1.77455 D54 2.51190 -0.00020 0.00000 -0.02297 -0.02309 2.48882 D55 0.44400 -0.00046 0.00000 -0.02542 -0.02565 0.41835 D56 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D57 -2.08946 0.00003 0.00000 0.00197 0.00202 -2.08745 D58 2.16554 -0.00007 0.00000 -0.00211 -0.00202 2.16352 D59 -2.16556 0.00008 0.00000 0.00197 0.00188 -2.16369 D60 2.02809 0.00011 0.00000 0.00408 0.00403 2.03213 D61 -0.00009 0.00000 0.00000 0.00000 -0.00001 -0.00009 D62 2.08952 -0.00003 0.00000 -0.00218 -0.00223 2.08729 D63 0.00000 0.00000 0.00000 -0.00007 -0.00008 -0.00008 D64 -2.02818 -0.00011 0.00000 -0.00416 -0.00412 -2.03230 D65 -0.48447 0.00060 0.00000 0.03146 0.03145 -0.45302 D66 1.23110 0.00048 0.00000 0.02860 0.02860 1.25970 D67 1.74692 0.00017 0.00000 0.02748 0.02752 1.77444 D68 -0.44430 0.00046 0.00000 0.02564 0.02586 -0.41844 D69 -2.51228 0.00020 0.00000 0.02325 0.02336 -2.48892 D70 0.48466 -0.00060 0.00000 -0.03158 -0.03156 0.45309 D71 -1.23143 -0.00047 0.00000 -0.02839 -0.02839 -1.25982 D72 2.59091 0.00012 0.00000 0.00445 0.00448 2.59539 D73 -2.59090 -0.00012 0.00000 -0.00443 -0.00447 -2.59536 D74 -1.57171 -0.00082 0.00000 -0.00376 -0.00373 -1.57544 D75 -0.47033 -0.00106 0.00000 -0.01263 -0.01268 -0.48300 D76 0.47045 0.00106 0.00000 0.01256 0.01260 0.48304 D77 1.57183 0.00082 0.00000 0.00368 0.00365 1.57548 D78 -2.14133 -0.00278 0.00000 -0.06238 -0.06245 -2.20378 D79 1.98510 -0.00027 0.00000 -0.02223 -0.02225 1.96285 D80 -0.07774 -0.00102 0.00000 -0.04294 -0.04311 -0.12085 D81 2.14115 0.00278 0.00000 0.06258 0.06264 2.20379 D82 -1.98536 0.00027 0.00000 0.02250 0.02252 -1.96284 D83 0.07754 0.00102 0.00000 0.04315 0.04332 0.12086 D84 0.00003 0.00000 0.00000 -0.00006 -0.00007 -0.00004 D85 -1.78392 -0.00054 0.00000 0.01178 0.01175 -1.77217 D86 1.95138 0.00208 0.00000 0.03284 0.03266 1.98404 D87 1.78566 0.00053 0.00000 -0.01327 -0.01323 1.77243 D88 0.00171 -0.00001 0.00000 -0.00143 -0.00141 0.00029 D89 -2.54618 0.00261 0.00000 0.01963 0.01950 -2.52668 D90 -1.95167 -0.00208 0.00000 -0.03256 -0.03238 -1.98406 D91 2.54756 -0.00262 0.00000 -0.02072 -0.02057 2.52699 D92 -0.00033 0.00000 0.00000 0.00034 0.00034 0.00001 D93 -1.94295 0.00021 0.00000 0.01926 0.01919 -1.92377 D94 0.04894 0.00057 0.00000 0.02656 0.02658 0.07552 D95 2.70174 -0.00288 0.00000 -0.00950 -0.01000 2.69174 D96 1.94283 -0.00021 0.00000 -0.01924 -0.01916 1.92367 D97 -0.04841 -0.00057 0.00000 -0.02711 -0.02713 -0.07554 D98 -2.70299 0.00289 0.00000 0.01045 0.01098 -2.69201 Item Value Threshold Converged? Maximum Force 0.005750 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.117825 0.001800 NO RMS Displacement 0.027456 0.001200 NO Predicted change in Energy=-1.619850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111916 0.702455 -0.658963 2 6 0 -2.111369 -0.704599 -0.658016 3 6 0 -1.169476 -1.364182 0.115908 4 6 0 -1.170624 1.363821 0.114168 5 1 0 -2.677634 1.242467 -1.415705 6 1 0 -2.676671 -1.246063 -1.414030 7 1 0 -1.060609 -2.443225 0.017035 8 1 0 -1.062552 2.442807 0.013824 9 6 0 -0.721591 0.779978 1.437647 10 1 0 0.261319 1.183465 1.705051 11 1 0 -1.411355 1.142758 2.212306 12 6 0 -0.720878 -0.778275 1.438624 13 1 0 -1.410245 -1.140731 2.213785 14 1 0 0.262433 -1.180511 1.706442 15 6 0 2.415395 0.000908 0.341895 16 6 0 0.731556 -0.694341 -1.002271 17 6 0 0.731225 0.693408 -1.003258 18 1 0 3.489012 0.001003 0.109118 19 1 0 0.455451 -1.352373 -1.808878 20 1 0 0.454583 1.350216 -1.810677 21 1 0 2.263659 0.001660 1.429140 22 8 0 1.798125 -1.148169 -0.230732 23 8 0 1.797567 1.148865 -0.232395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407054 0.000000 3 C 2.399918 1.386063 0.000000 4 C 1.386062 2.399923 2.728004 0.000000 5 H 1.088259 2.164674 3.378609 2.150888 0.000000 6 H 2.164670 1.088259 2.150884 3.378618 2.488530 7 H 3.384896 2.140703 1.089018 3.809873 4.272217 8 H 2.140708 3.384900 3.809858 1.089017 2.468371 9 C 2.516901 2.920147 2.558324 1.514629 3.490218 10 H 3.384107 3.844284 3.326117 2.147998 4.287195 11 H 2.988116 3.484465 3.276910 2.123441 3.843939 12 C 2.920175 2.516901 1.514630 2.558325 4.007429 13 H 3.484589 2.988148 2.123438 3.276979 4.523175 14 H 3.844248 3.384094 2.147999 3.326051 4.925710 15 C 4.689396 4.689259 3.842635 3.843036 5.528976 16 C 3.186571 2.863711 2.304981 3.016746 3.942680 17 C 2.863926 3.186527 3.016434 2.305455 3.477340 18 H 5.696699 5.696545 4.854409 4.854843 6.472545 19 H 3.483676 2.886634 2.518994 3.704043 4.087053 20 H 2.886687 3.483533 3.703682 2.519229 3.158859 21 H 4.898668 4.898560 3.921291 3.921598 5.835162 22 O 4.347024 3.957710 2.995577 3.904167 5.210732 23 O 3.957942 4.346983 3.903853 2.996075 4.629946 6 7 8 9 10 6 H 0.000000 7 H 2.468360 0.000000 8 H 4.272225 4.886033 0.000000 9 C 4.007399 3.538659 2.215519 0.000000 10 H 4.925755 4.213047 2.489744 1.095636 0.000000 11 H 4.523030 4.219183 2.577811 1.098854 1.748371 12 C 3.490213 2.215488 3.538667 1.558254 2.210004 13 H 3.843953 2.577682 4.219297 2.183062 2.907718 14 H 4.287188 2.489776 4.212953 2.209994 2.363977 15 C 5.528775 4.261681 4.262232 3.412962 2.810104 16 C 3.477062 2.703597 3.754060 3.199759 3.328193 17 C 3.942593 3.753683 2.704161 2.841863 2.792115 18 H 6.472310 5.165441 5.166064 4.483410 3.789884 19 H 3.158702 2.611964 4.475485 4.058605 4.337725 20 H 4.086899 4.475102 2.612328 3.501453 3.524983 21 H 5.835006 4.361452 4.361880 3.085056 2.341401 22 O 4.629642 3.148162 4.597651 3.584719 3.397874 23 O 5.210638 4.597227 3.148839 3.044877 2.472843 11 12 13 14 15 11 H 0.000000 12 C 2.183051 0.000000 13 H 2.283491 1.098852 0.000000 14 H 2.907756 1.095637 1.748379 0.000000 15 C 4.409793 3.412646 4.409403 2.809446 0.000000 16 C 4.277909 2.841580 3.889678 2.791696 2.263949 17 C 3.890040 3.199569 4.277771 3.327734 2.263940 18 H 5.453494 4.483083 5.453063 3.789226 1.098561 19 H 5.087294 3.501372 4.439305 3.524807 3.209139 20 H 4.439499 4.058342 5.087111 4.337238 3.209204 21 H 3.926982 3.084777 3.926614 2.340797 1.097782 22 O 4.638701 3.044495 4.033529 2.472254 1.424536 23 O 4.034077 3.584513 4.638545 3.397310 1.424544 16 17 18 19 20 16 C 0.000000 17 C 1.387750 0.000000 18 H 3.053236 3.053227 0.000000 19 H 1.076966 2.215919 3.835730 0.000000 20 H 2.215954 1.076965 3.835851 2.702591 0.000000 21 H 2.956943 2.956929 1.801096 3.948136 3.948136 22 O 1.392409 2.264174 2.072484 2.082071 3.247040 23 O 2.264176 1.392392 2.072488 3.246962 2.082096 21 22 23 21 H 0.000000 22 O 2.072197 0.000000 23 O 2.072202 2.297035 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 2.103734 -0.703206 -0.716621 2 6 0 2.103497 0.703848 -0.716347 3 6 0 1.183299 1.364008 0.082774 4 6 0 1.183845 -1.363995 0.082335 5 1 0 2.648393 -1.243705 -1.488317 6 1 0 2.647981 1.244825 -1.487831 7 1 0 1.071982 2.443026 -0.013606 8 1 0 1.072846 -2.443006 -0.014483 9 6 0 0.771365 -0.779417 1.417337 10 1 0 -0.203931 -1.182563 1.711770 11 1 0 1.482023 -1.141972 2.172980 12 6 0 0.770994 0.778837 1.417571 13 1 0 1.481416 1.141518 2.173375 14 1 0 -0.204527 1.181414 1.712037 15 6 0 -2.394311 -0.000198 0.407573 16 6 0 -0.747796 0.694038 -0.982567 17 6 0 -0.747772 -0.693712 -0.982885 18 1 0 -3.473903 -0.000174 0.204302 19 1 0 -0.493763 1.351622 -1.796758 20 1 0 -0.493492 -1.350969 -1.797261 21 1 0 -2.212840 -0.000458 1.490252 22 8 0 -1.792731 1.148469 -0.182314 23 8 0 -1.792683 -1.148566 -0.182870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097926 1.0247569 0.9593391 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 652.1125698813 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\exo_TS_ts_6-31G_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000189 -0.005305 0.000062 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) = -500.488547489 A.U. after 13 cycles NFock= 13 Conv=0.63D-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 -0.001310174 -0.000250957 0.000002158 2 6 -0.001323881 0.000252933 -0.000008625 3 6 0.000993250 -0.000061191 -0.000505571 4 6 0.000985994 0.000052142 -0.000513873 5 1 -0.000001999 -0.000008941 -0.000053287 6 1 -0.000002492 0.000008960 -0.000052694 7 1 -0.000296295 -0.000081812 0.000327549 8 1 -0.000294533 0.000081468 0.000327788 9 6 -0.000469976 -0.000034316 0.000445885 10 1 -0.000228035 0.000220715 -0.000409594 11 1 0.000004445 -0.000011841 0.000041975 12 6 -0.000469876 0.000037225 0.000451267 13 1 0.000004944 0.000013935 0.000041847 14 1 -0.000234153 -0.000224838 -0.000408492 15 6 0.000131993 0.000001692 -0.000639191 16 6 -0.000534703 -0.001380550 0.001104373 17 6 -0.000533672 0.001382632 0.001103552 18 1 0.000049329 0.000000882 0.000214517 19 1 0.000289140 0.000355828 -0.000554040 20 1 0.000293166 -0.000357216 -0.000550814 21 1 0.000251612 0.000001046 0.000344123 22 8 0.001350491 0.000042990 -0.000357115 23 8 0.001345425 -0.000040785 -0.000351738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382632 RMS 0.000542213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016273 RMS 0.000248341 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 --- -0.04110 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05275 Eigenvalues --- 0.05293 0.05448 0.05470 0.06222 0.06463 Eigenvalues --- 0.08230 0.08347 0.08869 0.09357 0.11191 Eigenvalues --- 0.11771 0.12155 0.12716 0.15484 0.16225 Eigenvalues --- 0.16913 0.18889 0.23043 0.23906 0.25521 Eigenvalues --- 0.26043 0.27575 0.28248 0.29813 0.30384 Eigenvalues --- 0.30983 0.32070 0.33289 0.33978 0.35163 Eigenvalues --- 0.35186 0.36041 0.36144 0.38803 0.38927 Eigenvalues --- 0.40705 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R8 R11 D91 D89 D98 1 -0.55819 -0.55793 -0.18003 0.17990 0.14550 D95 R23 D85 D87 D6 1 -0.14541 0.13252 -0.11220 0.11198 -0.10539 RFO step: Lambda0=3.133365843D-06 Lambda=-2.22537242D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856983 RMS(Int)= 0.00007731 Iteration 2 RMS(Cart)= 0.00006932 RMS(Int)= 0.00004395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R2 2.61928 0.00101 0.00000 0.00046 0.00046 2.61974 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61928 0.00102 0.00000 0.00046 0.00045 2.61973 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R8 4.35578 0.00064 0.00000 0.02378 0.02380 4.37959 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R11 4.35668 0.00064 0.00000 0.02304 0.02307 4.37975 R12 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R13 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R14 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R15 4.42461 0.00051 0.00000 -0.00118 -0.00120 4.42341 R16 2.07653 0.00002 0.00000 0.00013 0.00013 2.07665 R17 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R18 4.42347 0.00052 0.00000 -0.00032 -0.00033 4.42314 R19 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R20 2.07451 0.00027 0.00000 0.00176 0.00179 2.07629 R21 2.69198 -0.00013 0.00000 0.00081 0.00077 2.69275 R22 2.69200 -0.00013 0.00000 0.00078 0.00075 2.69275 R23 2.62247 0.00089 0.00000 0.00196 0.00205 2.62451 R24 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R25 2.63127 0.00053 0.00000 0.00101 0.00108 2.63235 R26 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R27 2.63124 0.00053 0.00000 0.00105 0.00111 2.63235 A1 2.06748 -0.00010 0.00000 0.00026 0.00025 2.06774 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.09917 0.00007 0.00000 0.00009 0.00009 2.09926 A4 2.06748 -0.00011 0.00000 0.00027 0.00026 2.06774 A5 2.09080 0.00001 0.00000 -0.00064 -0.00063 2.09016 A6 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A7 2.08145 -0.00005 0.00000 -0.00065 -0.00068 2.08077 A8 2.09994 -0.00011 0.00000 -0.00060 -0.00060 2.09934 A9 1.72268 0.00058 0.00000 0.00428 0.00430 1.72697 A10 2.01858 0.00000 0.00000 -0.00180 -0.00179 2.01679 A11 1.73296 0.00002 0.00000 0.00629 0.00628 1.73924 A12 1.63781 -0.00025 0.00000 -0.00363 -0.00364 1.63416 A13 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A14 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09933 A15 1.72249 0.00058 0.00000 0.00444 0.00446 1.72695 A16 2.01863 0.00000 0.00000 -0.00185 -0.00184 2.01679 A17 1.73310 0.00002 0.00000 0.00624 0.00623 1.73933 A18 1.63771 -0.00025 0.00000 -0.00355 -0.00357 1.63414 A19 1.91481 0.00000 0.00000 -0.00491 -0.00493 1.90988 A20 1.87826 -0.00003 0.00000 0.00158 0.00159 1.87986 A21 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A22 1.84366 0.00003 0.00000 0.00028 0.00029 1.84395 A23 1.94733 -0.00006 0.00000 0.00252 0.00252 1.94986 A24 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A25 2.15623 0.00021 0.00000 -0.00150 -0.00153 2.15470 A26 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A27 1.87826 -0.00003 0.00000 0.00159 0.00161 1.87987 A28 1.91481 0.00000 0.00000 -0.00492 -0.00495 1.90986 A29 1.90710 0.00000 0.00000 0.00003 0.00001 1.90712 A30 1.94732 -0.00006 0.00000 0.00254 0.00255 1.94987 A31 1.84367 0.00003 0.00000 0.00027 0.00028 1.84396 A32 2.15666 0.00021 0.00000 -0.00183 -0.00186 2.15480 A33 1.92297 0.00018 0.00000 -0.00301 -0.00308 1.91989 A34 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A35 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A36 1.91641 -0.00023 0.00000 0.00259 0.00270 1.91911 A37 1.91641 -0.00023 0.00000 0.00259 0.00270 1.91911 A38 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87363 A39 1.86581 -0.00010 0.00000 -0.00149 -0.00150 1.86431 A40 1.54512 0.00016 0.00000 -0.00011 -0.00015 1.54497 A41 1.84235 0.00054 0.00000 0.01944 0.01948 1.86183 A42 2.22738 -0.00024 0.00000 -0.00789 -0.00789 2.21949 A43 1.90340 -0.00017 0.00000 -0.00079 -0.00090 1.90250 A44 1.99570 0.00010 0.00000 -0.00075 -0.00082 1.99489 A45 1.86570 -0.00010 0.00000 -0.00140 -0.00140 1.86430 A46 1.54492 0.00016 0.00000 0.00012 0.00008 1.54501 A47 1.84243 0.00054 0.00000 0.01943 0.01946 1.86190 A48 2.22744 -0.00024 0.00000 -0.00797 -0.00797 2.21947 A49 1.90342 -0.00017 0.00000 -0.00082 -0.00093 1.90249 A50 1.99577 0.00010 0.00000 -0.00084 -0.00090 1.99486 A51 1.05850 -0.00018 0.00000 0.00280 0.00280 1.06130 A52 1.80828 0.00013 0.00000 0.01444 0.01439 1.82268 A53 1.80817 0.00013 0.00000 0.01450 0.01446 1.82263 A54 1.86684 -0.00004 0.00000 -0.00117 -0.00139 1.86546 A55 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 D1 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D2 -2.90057 0.00009 0.00000 0.00134 0.00134 -2.89923 D3 2.90046 -0.00009 0.00000 -0.00123 -0.00123 2.89923 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 2.98748 0.00015 0.00000 0.00875 0.00875 2.99622 D6 -0.59919 -0.00025 0.00000 0.00037 0.00038 -0.59881 D7 1.14015 -0.00021 0.00000 -0.00124 -0.00125 1.13891 D8 0.08810 0.00025 0.00000 0.01020 0.01020 0.09830 D9 2.78462 -0.00015 0.00000 0.00182 0.00183 2.78645 D10 -1.75922 -0.00012 0.00000 0.00021 0.00020 -1.75902 D11 -2.98753 -0.00015 0.00000 -0.00866 -0.00865 -2.99618 D12 0.59931 0.00025 0.00000 -0.00051 -0.00051 0.59880 D13 -1.14026 0.00022 0.00000 0.00130 0.00130 -1.13896 D14 -0.08825 -0.00025 0.00000 -0.01000 -0.01000 -0.09825 D15 -2.78460 0.00015 0.00000 -0.00185 -0.00186 -2.78646 D16 1.75901 0.00012 0.00000 -0.00005 -0.00004 1.75897 D17 -0.56752 -0.00029 0.00000 0.00036 0.00036 -0.56716 D18 1.53647 -0.00027 0.00000 0.00176 0.00177 1.53823 D19 -2.74895 -0.00025 0.00000 0.00042 0.00043 -2.74852 D20 3.00403 0.00011 0.00000 0.00796 0.00796 3.01199 D21 -1.17517 0.00012 0.00000 0.00937 0.00936 -1.16580 D22 0.82260 0.00014 0.00000 0.00802 0.00803 0.83063 D23 1.21987 0.00022 0.00000 0.00304 0.00306 1.22293 D24 -2.95933 0.00023 0.00000 0.00445 0.00446 -2.95486 D25 -0.96156 0.00025 0.00000 0.00311 0.00312 -0.95843 D26 0.98813 -0.00011 0.00000 -0.00178 -0.00179 0.98635 D27 -1.26471 0.00010 0.00000 0.00699 0.00699 -1.25771 D28 3.01324 -0.00010 0.00000 0.00585 0.00583 3.01907 D29 3.11288 0.00001 0.00000 0.00053 0.00055 3.11343 D30 0.86004 0.00022 0.00000 0.00931 0.00933 0.86937 D31 -1.14520 0.00002 0.00000 0.00817 0.00817 -1.13703 D32 -1.13197 -0.00004 0.00000 -0.00111 -0.00110 -1.13307 D33 2.89838 0.00017 0.00000 0.00767 0.00768 2.90606 D34 0.89313 -0.00003 0.00000 0.00653 0.00652 0.89966 D35 2.74904 0.00025 0.00000 -0.00047 -0.00048 2.74856 D36 -1.53638 0.00027 0.00000 -0.00180 -0.00181 -1.53819 D37 0.56759 0.00029 0.00000 -0.00038 -0.00039 0.56720 D38 -0.82235 -0.00014 0.00000 -0.00828 -0.00829 -0.83064 D39 1.17541 -0.00012 0.00000 -0.00962 -0.00962 1.16579 D40 -3.00381 -0.00011 0.00000 -0.00820 -0.00820 -3.01200 D41 0.96192 -0.00025 0.00000 -0.00340 -0.00341 0.95851 D42 2.95969 -0.00023 0.00000 -0.00473 -0.00474 2.95495 D43 -1.21953 -0.00022 0.00000 -0.00331 -0.00332 -1.22285 D44 -0.98805 0.00011 0.00000 0.00175 0.00175 -0.98630 D45 1.26476 -0.00010 0.00000 -0.00701 -0.00701 1.25775 D46 -3.01316 0.00010 0.00000 -0.00589 -0.00587 -3.01904 D47 -3.11279 -0.00001 0.00000 -0.00059 -0.00060 -3.11340 D48 -0.85998 -0.00022 0.00000 -0.00934 -0.00936 -0.86935 D49 1.14527 -0.00002 0.00000 -0.00822 -0.00822 1.13705 D50 1.13201 0.00004 0.00000 0.00110 0.00109 1.13310 D51 -2.89837 -0.00017 0.00000 -0.00765 -0.00767 -2.90604 D52 -0.89311 0.00003 0.00000 -0.00653 -0.00653 -0.89964 D53 -1.77455 -0.00015 0.00000 -0.00488 -0.00484 -1.77939 D54 2.48882 -0.00013 0.00000 -0.00450 -0.00447 2.48434 D55 0.41835 -0.00011 0.00000 -0.00606 -0.00604 0.41231 D56 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D57 -2.08745 0.00000 0.00000 -0.00229 -0.00230 -2.08975 D58 2.16352 0.00000 0.00000 -0.00413 -0.00416 2.15936 D59 -2.16369 0.00000 0.00000 0.00423 0.00425 -2.15943 D60 2.03213 0.00000 0.00000 0.00189 0.00190 2.03403 D61 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D62 2.08729 0.00000 0.00000 0.00238 0.00239 2.08969 D63 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D64 -2.03230 0.00000 0.00000 -0.00180 -0.00181 -2.03411 D65 -0.45302 0.00013 0.00000 0.00675 0.00672 -0.44631 D66 1.25970 0.00019 0.00000 0.01631 0.01633 1.27603 D67 1.77444 0.00015 0.00000 0.00499 0.00496 1.77939 D68 -0.41844 0.00011 0.00000 0.00617 0.00614 -0.41230 D69 -2.48892 0.00013 0.00000 0.00461 0.00459 -2.48433 D70 0.45309 -0.00014 0.00000 -0.00682 -0.00679 0.44630 D71 -1.25982 -0.00019 0.00000 -0.01627 -0.01628 -1.27610 D72 2.59539 0.00007 0.00000 -0.00358 -0.00365 2.59174 D73 -2.59536 -0.00007 0.00000 0.00359 0.00366 -2.59170 D74 -1.57544 -0.00002 0.00000 -0.00412 -0.00412 -1.57956 D75 -0.48300 -0.00017 0.00000 0.00305 0.00319 -0.47981 D76 0.48304 0.00017 0.00000 -0.00305 -0.00319 0.47986 D77 1.57548 0.00002 0.00000 0.00412 0.00412 1.57960 D78 -2.20378 -0.00038 0.00000 -0.03723 -0.03718 -2.24095 D79 1.96285 -0.00043 0.00000 -0.03500 -0.03496 1.92788 D80 -0.12085 -0.00025 0.00000 -0.03860 -0.03862 -0.15947 D81 2.20379 0.00038 0.00000 0.03725 0.03719 2.24098 D82 -1.96284 0.00043 0.00000 0.03503 0.03499 -1.92786 D83 0.12086 0.00025 0.00000 0.03862 0.03864 0.15949 D84 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00002 D85 -1.77217 -0.00001 0.00000 0.00476 0.00477 -1.76740 D86 1.98404 0.00049 0.00000 0.02150 0.02151 2.00555 D87 1.77243 0.00001 0.00000 -0.00509 -0.00511 1.76733 D88 0.00029 0.00000 0.00000 -0.00035 -0.00035 -0.00005 D89 -2.52668 0.00050 0.00000 0.01639 0.01639 -2.51029 D90 -1.98406 -0.00049 0.00000 -0.02145 -0.02147 -2.00552 D91 2.52699 -0.00050 0.00000 -0.01671 -0.01671 2.51028 D92 0.00001 0.00000 0.00000 0.00003 0.00003 0.00005 D93 -1.92377 0.00006 0.00000 0.01633 0.01627 -1.90749 D94 0.07552 0.00013 0.00000 0.02409 0.02410 0.09962 D95 2.69174 -0.00041 0.00000 0.00734 0.00730 2.69905 D96 1.92367 -0.00006 0.00000 -0.01629 -0.01624 1.90743 D97 -0.07554 -0.00013 0.00000 -0.02415 -0.02416 -0.09969 D98 -2.69201 0.00041 0.00000 -0.00707 -0.00703 -2.69904 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.043399 0.001800 NO RMS Displacement 0.008556 0.001200 NO Predicted change in Energy=-1.115661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119323 0.702929 -0.656533 2 6 0 -2.118836 -0.705122 -0.655584 3 6 0 -1.176180 -1.365181 0.117436 4 6 0 -1.177124 1.364680 0.115598 5 1 0 -2.685067 1.242384 -1.413730 6 1 0 -2.684205 -1.245990 -1.412053 7 1 0 -1.073817 -2.445369 0.023679 8 1 0 -1.075542 2.444817 0.020412 9 6 0 -0.726654 0.780007 1.438651 10 1 0 0.256606 1.185925 1.700507 11 1 0 -1.413729 1.142941 2.215716 12 6 0 -0.726095 -0.778418 1.439691 13 1 0 -1.412882 -1.140804 2.217265 14 1 0 0.257464 -1.183290 1.702045 15 6 0 2.426961 0.001011 0.338937 16 6 0 0.740084 -0.694826 -1.000472 17 6 0 0.739657 0.694007 -1.001410 18 1 0 3.504548 0.001178 0.127710 19 1 0 0.461027 -1.346289 -1.811788 20 1 0 0.460238 1.344186 -1.813634 21 1 0 2.256760 0.001718 1.424401 22 8 0 1.821091 -1.147618 -0.247613 23 8 0 1.820424 1.148465 -0.249212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408052 0.000000 3 C 2.401172 1.386303 0.000000 4 C 1.386304 2.401172 2.729862 0.000000 5 H 1.088313 2.165222 3.379438 2.151207 0.000000 6 H 2.165223 1.088313 2.151205 3.379439 2.488375 7 H 3.386378 2.140542 1.089071 3.812558 4.273382 8 H 2.140539 3.386378 3.812562 1.089071 2.468436 9 C 2.516995 2.920548 2.559201 1.515003 3.490738 10 H 3.381414 3.843169 3.326730 2.144638 4.284285 11 H 2.990199 3.486672 3.278701 2.125005 3.846955 12 C 2.920553 2.516998 1.515000 2.559203 4.007895 13 H 3.486708 2.990227 2.125007 3.278726 4.525723 14 H 3.843154 3.381399 2.144623 3.326712 4.924474 15 C 4.706628 4.706588 3.859815 3.859910 5.544879 16 C 3.201285 2.879666 2.317577 3.027022 3.956669 17 C 2.879720 3.201271 3.026963 2.317662 3.492773 18 H 5.721487 5.721438 4.876091 4.876201 6.498305 19 H 3.491721 2.898895 2.530358 3.707791 4.093603 20 H 2.899004 3.491757 3.707771 2.530476 3.172260 21 H 4.896130 4.896100 3.919393 3.919463 5.832314 22 O 4.372482 3.985632 3.027248 3.928467 5.232342 23 O 3.985727 4.372493 3.928420 3.027397 4.654501 6 7 8 9 10 6 H 0.000000 7 H 2.468438 0.000000 8 H 4.273384 4.890188 0.000000 9 C 4.007890 3.539169 2.214660 0.000000 10 H 4.924491 4.215219 2.486393 1.095509 0.000000 11 H 4.525683 4.218594 2.574609 1.098919 1.748515 12 C 3.490740 2.214662 3.539168 1.558425 2.211870 13 H 3.846983 2.574622 4.218607 2.183269 2.909965 14 H 4.284269 2.486376 4.215206 2.211877 2.369215 15 C 5.544817 4.282477 4.282661 3.429504 2.822825 16 C 3.492698 2.720942 3.767766 3.205585 3.326599 17 C 3.956646 3.767649 2.721104 2.848045 2.788491 18 H 6.498228 5.192094 5.192313 4.497579 3.798216 19 H 3.172118 2.632995 4.482242 4.061659 4.334757 20 H 4.093630 4.482162 2.633198 3.507758 3.523592 21 H 5.832270 4.363828 4.363961 3.083293 2.340768 22 O 4.654384 3.184062 4.622544 3.612510 3.418802 23 O 5.232332 4.622418 3.184313 3.077702 2.499667 11 12 13 14 15 11 H 0.000000 12 C 2.183271 0.000000 13 H 2.283746 1.098918 0.000000 14 H 2.909999 1.095509 1.748517 0.000000 15 C 4.424614 3.429422 4.424506 2.822650 0.000000 16 C 4.284876 2.847993 3.897177 2.788390 2.263572 17 C 3.897244 3.205532 4.284837 3.326473 2.263574 18 H 5.463775 4.497489 5.463651 3.798033 1.098094 19 H 5.092324 3.507685 4.448262 3.523497 3.210254 20 H 4.448360 4.061644 5.092338 4.334657 3.210246 21 H 3.924418 3.083224 3.924316 2.340622 1.098727 22 O 4.666766 3.077574 4.066233 2.499474 1.424944 23 O 4.066404 3.612482 4.666747 3.418674 1.424941 16 17 18 19 20 16 C 0.000000 17 C 1.388833 0.000000 18 H 3.065857 3.065868 0.000000 19 H 1.077270 2.212951 3.852317 0.000000 20 H 2.212943 1.077272 3.852313 2.690476 0.000000 21 H 2.943720 2.943709 1.799551 3.938870 3.938855 22 O 1.392980 2.264793 2.072348 2.082280 3.242442 23 O 2.264784 1.392980 2.072344 3.242438 2.082266 21 22 23 21 H 0.000000 22 O 2.075189 0.000000 23 O 2.075186 2.296083 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 2.110601 -0.703957 -0.723674 2 6 0 2.110537 0.704096 -0.723628 3 6 0 1.193975 1.364934 0.079518 4 6 0 1.194097 -1.364928 0.079431 5 1 0 2.651009 -1.244067 -1.498698 6 1 0 2.650896 1.244307 -1.498618 7 1 0 1.088887 2.445092 -0.011530 8 1 0 1.089142 -2.445096 -0.011661 9 6 0 0.787507 -0.779269 1.416189 10 1 0 -0.186731 -1.184724 1.710477 11 1 0 1.499642 -1.141910 2.170496 12 6 0 0.787416 0.779155 1.416231 13 1 0 1.499482 1.141836 2.170582 14 1 0 -0.186879 1.184491 1.710497 15 6 0 -2.400324 -0.000035 0.420183 16 6 0 -0.758174 0.694435 -0.974384 17 6 0 -0.758165 -0.694398 -0.974430 18 1 0 -3.484269 -0.000015 0.244478 19 1 0 -0.505745 1.345292 -1.794856 20 1 0 -0.505766 -1.345184 -1.794971 21 1 0 -2.194548 -0.000095 1.499469 22 8 0 -1.813733 1.148034 -0.186707 23 8 0 -1.813759 -1.148049 -0.186829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093575 1.0139414 0.9497323 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 650.6370276355 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\exo_TS_ts_6-31G_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000084 -0.002110 0.000032 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) = -500.488665597 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 0.000041862 0.000062527 0.000006698 2 6 0.000038076 -0.000062793 0.000006634 3 6 -0.000349832 0.000045724 -0.000027317 4 6 -0.000351688 -0.000046454 -0.000025288 5 1 -0.000015869 0.000007355 0.000024579 6 1 -0.000015773 -0.000007008 0.000024579 7 1 0.000032814 0.000005863 0.000012253 8 1 0.000035584 -0.000006131 0.000010079 9 6 0.000000559 -0.000014751 0.000015266 10 1 0.000010858 -0.000088919 0.000076161 11 1 -0.000023633 -0.000003333 -0.000048195 12 6 0.000000004 0.000013815 0.000017110 13 1 -0.000023589 0.000002774 -0.000048325 14 1 0.000009439 0.000089812 0.000077264 15 6 0.000091242 -0.000000009 -0.000599861 16 6 0.000278284 0.000240184 0.000055347 17 6 0.000283905 -0.000240954 0.000049370 18 1 -0.000070693 -0.000000001 -0.000028669 19 1 -0.000049079 -0.000006119 0.000044720 20 1 -0.000052658 0.000006326 0.000046531 21 1 -0.000195661 -0.000000589 -0.000112345 22 8 0.000163772 0.000158549 0.000209241 23 8 0.000162075 -0.000155868 0.000214169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599861 RMS 0.000132302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321600 RMS 0.000061701 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 --- -0.04199 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01501 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06210 0.06462 Eigenvalues --- 0.08225 0.08326 0.08867 0.09324 0.11186 Eigenvalues --- 0.11770 0.12151 0.12713 0.15477 0.16217 Eigenvalues --- 0.16906 0.18876 0.22983 0.23903 0.25514 Eigenvalues --- 0.26025 0.27569 0.28221 0.29810 0.30384 Eigenvalues --- 0.30981 0.32066 0.33282 0.33972 0.35162 Eigenvalues --- 0.35186 0.36040 0.36144 0.38803 0.38927 Eigenvalues --- 0.40702 0.40969 0.43201 Eigenvectors required to have negative eigenvalues: R8 R11 D91 D89 D95 1 -0.56359 -0.56298 -0.17305 0.17304 -0.14705 D98 R23 D85 D87 D6 1 0.14703 0.13288 -0.11398 0.11387 -0.10522 RFO step: Lambda0=2.347974252D-06 Lambda=-7.88944988D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184964 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61974 -0.00006 0.00000 0.00042 0.00042 2.62015 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86321 R8 4.37959 0.00024 0.00000 -0.00242 -0.00242 4.37717 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R11 4.37975 0.00023 0.00000 -0.00231 -0.00231 4.37744 R12 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R13 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R14 2.94500 -0.00014 0.00000 -0.00043 -0.00043 2.94456 R15 4.42341 0.00003 0.00000 0.01148 0.01149 4.43490 R16 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R17 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R18 4.42314 0.00003 0.00000 0.01175 0.01175 4.43488 R19 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R20 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R21 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R22 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R23 2.62451 -0.00015 0.00000 0.00068 0.00068 2.62519 R24 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03577 R25 2.63235 -0.00001 0.00000 -0.00016 -0.00016 2.63219 R26 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R27 2.63235 -0.00001 0.00000 -0.00018 -0.00017 2.63218 A1 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06753 A2 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A3 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A4 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06751 A5 2.09016 0.00002 0.00000 0.00029 0.00029 2.09046 A6 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A7 2.08077 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A8 2.09934 0.00002 0.00000 -0.00033 -0.00034 2.09900 A9 1.72697 0.00007 0.00000 0.00046 0.00047 1.72744 A10 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A11 1.73924 -0.00002 0.00000 0.00049 0.00049 1.73973 A12 1.63416 -0.00006 0.00000 0.00086 0.00086 1.63502 A13 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A14 2.09933 0.00002 0.00000 -0.00030 -0.00031 2.09903 A15 1.72695 0.00007 0.00000 0.00044 0.00044 1.72739 A16 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A17 1.73933 -0.00002 0.00000 0.00044 0.00044 1.73977 A18 1.63414 -0.00006 0.00000 0.00082 0.00082 1.63496 A19 1.90988 0.00000 0.00000 0.00060 0.00060 1.91048 A20 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A21 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A22 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A23 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A24 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90738 A25 2.15470 0.00002 0.00000 0.00111 0.00111 2.15581 A26 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A27 1.87987 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A28 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A29 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90738 A30 1.94987 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A31 1.84396 0.00003 0.00000 0.00037 0.00037 1.84433 A32 2.15480 0.00002 0.00000 0.00101 0.00100 2.15580 A33 1.91989 0.00011 0.00000 0.00079 0.00079 1.92069 A34 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A35 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A36 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91799 A37 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91799 A38 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A39 1.86431 -0.00002 0.00000 -0.00003 -0.00003 1.86429 A40 1.54497 -0.00007 0.00000 -0.00027 -0.00027 1.54470 A41 1.86183 0.00011 0.00000 0.00299 0.00299 1.86482 A42 2.21949 0.00003 0.00000 -0.00104 -0.00104 2.21845 A43 1.90250 -0.00002 0.00000 -0.00027 -0.00027 1.90223 A44 1.99489 -0.00001 0.00000 -0.00016 -0.00017 1.99472 A45 1.86430 -0.00002 0.00000 -0.00007 -0.00007 1.86422 A46 1.54501 -0.00007 0.00000 -0.00035 -0.00035 1.54466 A47 1.86190 0.00011 0.00000 0.00294 0.00294 1.86484 A48 2.21947 0.00003 0.00000 -0.00099 -0.00099 2.21848 A49 1.90249 -0.00002 0.00000 -0.00024 -0.00025 1.90224 A50 1.99486 -0.00001 0.00000 -0.00013 -0.00013 1.99473 A51 1.06130 -0.00005 0.00000 -0.00401 -0.00401 1.05729 A52 1.82268 0.00011 0.00000 0.00105 0.00104 1.82372 A53 1.82263 0.00011 0.00000 0.00109 0.00109 1.82372 A54 1.86546 -0.00006 0.00000 -0.00001 0.00000 1.86545 A55 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 D1 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D2 -2.89923 -0.00001 0.00000 -0.00075 -0.00075 -2.89998 D3 2.89923 0.00001 0.00000 0.00074 0.00074 2.89997 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.99622 0.00000 0.00000 0.00064 0.00064 2.99686 D6 -0.59881 0.00001 0.00000 -0.00130 -0.00131 -0.60012 D7 1.13891 -0.00002 0.00000 -0.00014 -0.00014 1.13876 D8 0.09830 -0.00001 0.00000 -0.00015 -0.00015 0.09815 D9 2.78645 0.00000 0.00000 -0.00209 -0.00210 2.78435 D10 -1.75902 -0.00003 0.00000 -0.00093 -0.00093 -1.75995 D11 -2.99618 0.00000 0.00000 -0.00070 -0.00070 -2.99688 D12 0.59880 -0.00001 0.00000 0.00137 0.00138 0.60017 D13 -1.13896 0.00002 0.00000 0.00016 0.00016 -1.13880 D14 -0.09825 0.00001 0.00000 0.00006 0.00006 -0.09819 D15 -2.78646 0.00000 0.00000 0.00214 0.00214 -2.78432 D16 1.75897 0.00003 0.00000 0.00092 0.00092 1.75989 D17 -0.56716 0.00000 0.00000 -0.00135 -0.00135 -0.56851 D18 1.53823 -0.00002 0.00000 -0.00127 -0.00127 1.53697 D19 -2.74852 0.00001 0.00000 -0.00063 -0.00063 -2.74914 D20 3.01199 -0.00001 0.00000 0.00056 0.00056 3.01255 D21 -1.16580 -0.00002 0.00000 0.00065 0.00065 -1.16515 D22 0.83063 0.00001 0.00000 0.00129 0.00129 0.83192 D23 1.22293 0.00005 0.00000 -0.00035 -0.00035 1.22258 D24 -2.95486 0.00003 0.00000 -0.00026 -0.00026 -2.95512 D25 -0.95843 0.00006 0.00000 0.00038 0.00038 -0.95805 D26 0.98635 0.00000 0.00000 0.00004 0.00004 0.98639 D27 -1.25771 0.00000 0.00000 0.00125 0.00125 -1.25647 D28 3.01907 0.00002 0.00000 0.00117 0.00117 3.02024 D29 3.11343 0.00001 0.00000 0.00026 0.00026 3.11369 D30 0.86937 0.00001 0.00000 0.00147 0.00147 0.87084 D31 -1.13703 0.00003 0.00000 0.00139 0.00140 -1.13564 D32 -1.13307 -0.00002 0.00000 0.00011 0.00011 -1.13295 D33 2.90606 -0.00002 0.00000 0.00132 0.00132 2.90738 D34 0.89966 0.00000 0.00000 0.00124 0.00124 0.90090 D35 2.74856 -0.00001 0.00000 0.00048 0.00048 2.74904 D36 -1.53819 0.00002 0.00000 0.00112 0.00112 -1.53707 D37 0.56720 0.00000 0.00000 0.00121 0.00121 0.56841 D38 -0.83064 -0.00001 0.00000 -0.00130 -0.00131 -0.83195 D39 1.16579 0.00002 0.00000 -0.00067 -0.00067 1.16512 D40 -3.01200 0.00001 0.00000 -0.00058 -0.00058 -3.01258 D41 0.95851 -0.00006 0.00000 -0.00047 -0.00047 0.95804 D42 2.95495 -0.00003 0.00000 0.00016 0.00016 2.95511 D43 -1.22285 -0.00005 0.00000 0.00026 0.00026 -1.22259 D44 -0.98630 0.00000 0.00000 -0.00007 -0.00007 -0.98637 D45 1.25775 0.00000 0.00000 -0.00126 -0.00126 1.25649 D46 -3.01904 -0.00002 0.00000 -0.00118 -0.00118 -3.02022 D47 -3.11340 -0.00001 0.00000 -0.00028 -0.00028 -3.11368 D48 -0.86935 -0.00001 0.00000 -0.00147 -0.00147 -0.87082 D49 1.13705 -0.00003 0.00000 -0.00139 -0.00139 1.13566 D50 1.13310 0.00002 0.00000 -0.00012 -0.00012 1.13297 D51 -2.90604 0.00002 0.00000 -0.00132 -0.00132 -2.90735 D52 -0.89964 0.00000 0.00000 -0.00124 -0.00124 -0.90088 D53 -1.77939 0.00005 0.00000 0.00531 0.00531 -1.77407 D54 2.48434 0.00004 0.00000 0.00506 0.00506 2.48940 D55 0.41231 0.00004 0.00000 0.00496 0.00496 0.41727 D56 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00006 D57 -2.08975 0.00001 0.00000 0.00028 0.00028 -2.08947 D58 2.15936 -0.00001 0.00000 0.00014 0.00014 2.15950 D59 -2.15943 0.00001 0.00000 0.00004 0.00004 -2.15939 D60 2.03403 0.00002 0.00000 0.00024 0.00023 2.03426 D61 -0.00004 0.00000 0.00000 0.00010 0.00010 0.00006 D62 2.08969 -0.00001 0.00000 -0.00009 -0.00009 2.08960 D63 -0.00004 0.00000 0.00000 0.00010 0.00010 0.00006 D64 -2.03411 -0.00002 0.00000 -0.00003 -0.00003 -2.03414 D65 -0.44631 -0.00004 0.00000 -0.00505 -0.00505 -0.45136 D66 1.27603 0.00002 0.00000 -0.00504 -0.00504 1.27099 D67 1.77939 -0.00005 0.00000 -0.00541 -0.00541 1.77398 D68 -0.41230 -0.00004 0.00000 -0.00506 -0.00506 -0.41736 D69 -2.48433 -0.00004 0.00000 -0.00517 -0.00517 -2.48950 D70 0.44630 0.00004 0.00000 0.00509 0.00509 0.45140 D71 -1.27610 -0.00002 0.00000 0.00516 0.00516 -1.27094 D72 2.59174 0.00001 0.00000 0.00192 0.00192 2.59366 D73 -2.59170 -0.00001 0.00000 -0.00194 -0.00193 -2.59363 D74 -1.57956 -0.00002 0.00000 0.00218 0.00218 -1.57738 D75 -0.47981 -0.00003 0.00000 -0.00167 -0.00167 -0.48148 D76 0.47986 0.00003 0.00000 0.00166 0.00166 0.48151 D77 1.57960 0.00002 0.00000 -0.00219 -0.00219 1.57741 D78 -2.24095 -0.00002 0.00000 -0.00037 -0.00037 -2.24132 D79 1.92788 -0.00007 0.00000 -0.00088 -0.00088 1.92700 D80 -0.15947 0.00006 0.00000 0.00070 0.00070 -0.15877 D81 2.24098 0.00002 0.00000 0.00033 0.00034 2.24132 D82 -1.92786 0.00007 0.00000 0.00084 0.00084 -1.92701 D83 0.15949 -0.00006 0.00000 -0.00073 -0.00073 0.15876 D84 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D85 -1.76740 0.00010 0.00000 0.00099 0.00099 -1.76641 D86 2.00555 0.00011 0.00000 0.00329 0.00329 2.00884 D87 1.76733 -0.00010 0.00000 -0.00084 -0.00084 1.76648 D88 -0.00005 0.00000 0.00000 0.00014 0.00014 0.00008 D89 -2.51029 0.00001 0.00000 0.00243 0.00243 -2.50786 D90 -2.00552 -0.00011 0.00000 -0.00333 -0.00333 -2.00885 D91 2.51028 -0.00001 0.00000 -0.00235 -0.00235 2.50793 D92 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D93 -1.90749 -0.00008 0.00000 -0.00185 -0.00185 -1.90934 D94 0.09962 -0.00005 0.00000 -0.00046 -0.00046 0.09916 D95 2.69905 -0.00005 0.00000 -0.00293 -0.00293 2.69611 D96 1.90743 0.00008 0.00000 0.00187 0.00187 1.90930 D97 -0.09969 0.00005 0.00000 0.00054 0.00054 -0.09915 D98 -2.69904 0.00005 0.00000 0.00285 0.00285 -2.69618 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009803 0.001800 NO RMS Displacement 0.001849 0.001200 NO Predicted change in Energy=-2.770657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119082 0.702791 -0.657288 2 6 0 -2.118596 -0.704998 -0.656348 3 6 0 -1.176015 -1.364893 0.117308 4 6 0 -1.176983 1.364385 0.115495 5 1 0 -2.684947 1.242522 -1.414181 6 1 0 -2.684084 -1.246132 -1.412521 7 1 0 -1.073919 -2.445167 0.024185 8 1 0 -1.075627 2.444601 0.020912 9 6 0 -0.728715 0.779885 1.439532 10 1 0 0.254433 1.184950 1.703193 11 1 0 -1.417151 1.143107 2.215201 12 6 0 -0.728204 -0.778310 1.440582 13 1 0 -1.416451 -1.140938 2.216696 14 1 0 0.255192 -1.182374 1.704846 15 6 0 2.430268 0.001025 0.336016 16 6 0 0.740197 -0.695008 -0.998320 17 6 0 0.739785 0.694182 -0.999283 18 1 0 3.507318 0.001207 0.122523 19 1 0 0.460927 -1.345602 -1.810279 20 1 0 0.460069 1.343508 -1.812101 21 1 0 2.261519 0.001728 1.421630 22 8 0 1.823085 -1.147415 -0.248095 23 8 0 1.822388 1.148286 -0.249685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400977 1.386530 0.000000 4 C 1.386524 2.400983 2.729278 0.000000 5 H 1.088302 2.165156 3.379490 2.151445 0.000000 6 H 2.165157 1.088301 2.151454 3.379494 2.488654 7 H 3.386210 2.140716 1.089077 3.812039 4.273566 8 H 2.140714 3.386213 3.812036 1.089077 2.468684 9 C 2.517084 2.920506 2.558989 1.515142 3.490638 10 H 3.381999 3.843254 3.326095 2.145211 4.285008 11 H 2.989611 3.486160 3.278622 2.124949 3.845726 12 C 2.920490 2.517078 1.515146 2.558984 4.007777 13 H 3.486088 2.989553 2.124945 3.278571 4.524735 14 H 3.843267 3.382011 2.145214 3.326130 4.924721 15 C 4.709110 4.709079 3.862492 3.862595 5.547066 16 C 3.200878 2.879191 2.316298 3.026097 3.957092 17 C 2.879263 3.200883 3.026030 2.316442 3.493080 18 H 5.723347 5.723310 4.878510 4.878625 6.499728 19 H 3.490236 2.897563 2.528941 3.706128 4.092897 20 H 2.897608 3.490223 3.706052 2.529032 3.171697 21 H 4.899291 4.899272 3.922442 3.922514 5.835146 22 O 4.373944 3.987387 3.029095 3.929598 5.233919 23 O 3.987454 4.373944 3.929525 3.029238 4.656286 6 7 8 9 10 6 H 0.000000 7 H 2.468692 0.000000 8 H 4.273567 4.889770 0.000000 9 C 4.007794 3.538832 2.214523 0.000000 10 H 4.924704 4.214420 2.487137 1.095525 0.000000 11 H 4.524814 4.218302 2.573991 1.098880 1.748740 12 C 3.490633 2.214523 3.538831 1.558195 2.211092 13 H 3.845669 2.573994 4.218260 2.183237 2.909517 14 H 4.285019 2.487128 4.214459 2.211091 2.367324 15 C 5.547015 4.284906 4.285051 3.435629 2.829331 16 C 3.492992 2.720218 3.767386 3.205641 3.326917 17 C 3.957077 3.767297 2.720383 2.848097 2.789229 18 H 6.499667 5.194434 5.194601 4.503868 3.805395 19 H 3.171624 2.632499 4.481060 4.061307 4.334838 20 H 4.092871 4.480974 2.632623 3.507705 3.524871 21 H 5.835114 4.366382 4.366484 3.089879 2.346846 22 O 4.656200 3.186052 4.623578 3.615834 3.421713 23 O 5.233900 4.623473 3.186243 3.081769 2.504708 11 12 13 14 15 11 H 0.000000 12 C 2.183237 0.000000 13 H 2.284046 1.098879 0.000000 14 H 2.909477 1.095524 1.748742 0.000000 15 C 4.431515 3.435605 4.431511 2.829325 0.000000 16 C 4.284802 2.848049 3.896961 2.789240 2.263020 17 C 3.897026 3.205647 4.284803 3.326952 2.263013 18 H 5.471163 4.503840 5.471157 3.805382 1.098005 19 H 5.091693 3.507699 4.447804 3.524922 3.209096 20 H 4.447839 4.061287 5.091660 4.334855 3.209105 21 H 3.932571 3.089865 3.932592 2.346840 1.098651 22 O 4.670487 3.081712 4.070606 2.504694 1.424349 23 O 4.070663 3.615840 4.670509 3.421735 1.424350 16 17 18 19 20 16 C 0.000000 17 C 1.389191 0.000000 18 H 3.065610 3.065600 0.000000 19 H 1.077285 2.212735 3.850989 0.000000 20 H 2.212749 1.077283 3.851009 2.689111 0.000000 21 H 2.942112 2.942106 1.799915 3.937343 3.937335 22 O 1.392895 2.264796 2.072035 2.082108 3.241701 23 O 2.264801 1.392888 2.072032 3.241683 2.082106 21 22 23 21 H 0.000000 22 O 2.073822 0.000000 23 O 2.073819 2.295701 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 2.110215 -0.703829 -0.725786 2 6 0 2.110163 0.703961 -0.725738 3 6 0 1.194213 1.364636 0.078630 4 6 0 1.194341 -1.364642 0.078547 5 1 0 2.650256 -1.244214 -1.500860 6 1 0 2.650159 1.244440 -1.500778 7 1 0 1.089363 2.444883 -0.011718 8 1 0 1.089565 -2.444887 -0.011891 9 6 0 0.790842 -0.779163 1.416478 10 1 0 -0.183039 -1.183759 1.713184 11 1 0 1.504769 -1.142104 2.168886 12 6 0 0.790811 0.779032 1.416540 13 1 0 1.504772 1.141941 2.168930 14 1 0 -0.183067 1.183565 1.713334 15 6 0 -2.403110 -0.000035 0.418892 16 6 0 -0.758483 0.694631 -0.971755 17 6 0 -0.758501 -0.694560 -0.971835 18 1 0 -3.486707 -0.000022 0.241595 19 1 0 -0.506382 1.344624 -1.793032 20 1 0 -0.506353 -1.344488 -1.793146 21 1 0 -2.198092 -0.000101 1.498244 22 8 0 -1.815506 1.147846 -0.185971 23 8 0 -1.815517 -1.147855 -0.186102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100602 1.0129601 0.9488575 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 650.5606288641 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\exo_TS_ts_6-31G_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000342 0.000002 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) = -500.488668686 A.U. after 9 cycles NFock= 9 Conv=0.26D-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 0.000032208 0.000052304 0.000004136 2 6 0.000033057 -0.000052357 0.000005054 3 6 -0.000104132 0.000010392 0.000023270 4 6 -0.000102131 -0.000009890 0.000022919 5 1 -0.000004976 0.000004394 0.000008175 6 1 -0.000004949 -0.000004426 0.000008097 7 1 0.000028027 0.000005751 -0.000013775 8 1 0.000028186 -0.000005788 -0.000014159 9 6 0.000006770 0.000002028 -0.000035358 10 1 -0.000003908 -0.000010423 0.000046508 11 1 -0.000012004 0.000000232 -0.000006372 12 6 0.000006162 -0.000002361 -0.000035835 13 1 -0.000012009 -0.000000402 -0.000006349 14 1 -0.000003606 0.000010587 0.000046733 15 6 0.000095432 -0.000000291 -0.000003436 16 6 0.000054383 0.000130068 -0.000034547 17 6 0.000053170 -0.000129942 -0.000033593 18 1 -0.000003171 -0.000000159 -0.000014649 19 1 -0.000022747 -0.000017606 0.000031654 20 1 -0.000023375 0.000017761 0.000031408 21 1 -0.000016242 -0.000000197 0.000010568 22 8 -0.000011282 -0.000069353 -0.000020347 23 8 -0.000012863 0.000069680 -0.000020101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130068 RMS 0.000039219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049431 RMS 0.000012832 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 --- -0.04018 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01479 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08224 0.08321 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12151 0.12714 0.15478 0.16189 Eigenvalues --- 0.16906 0.18893 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28222 0.29802 0.30384 Eigenvalues --- 0.30981 0.32064 0.33286 0.33983 0.35163 Eigenvalues --- 0.35186 0.36040 0.36144 0.38803 0.38927 Eigenvalues --- 0.40703 0.40976 0.43195 Eigenvectors required to have negative eigenvalues: R8 R11 D91 D89 D98 1 -0.56663 -0.56657 -0.16946 0.16919 0.14604 D95 R23 D85 D87 D6 1 -0.14579 0.13200 -0.11816 0.11761 -0.10474 RFO step: Lambda0=2.242546751D-07 Lambda=-9.88128199D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116986 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R2 2.62015 -0.00004 0.00000 0.00021 0.00021 2.62036 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 2.62016 -0.00004 0.00000 0.00015 0.00015 2.62031 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R7 2.86321 -0.00001 0.00000 -0.00008 -0.00008 2.86313 R8 4.37717 0.00004 0.00000 -0.00117 -0.00117 4.37600 R9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 2.86320 -0.00001 0.00000 -0.00004 -0.00004 2.86317 R11 4.37744 0.00004 0.00000 -0.00217 -0.00217 4.37527 R12 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R13 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 4.43490 0.00001 0.00000 0.00867 0.00867 4.44357 R16 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R17 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R18 4.43488 0.00002 0.00000 0.00868 0.00869 4.44357 R19 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R20 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R21 2.69163 0.00003 0.00000 0.00035 0.00035 2.69198 R22 2.69163 0.00003 0.00000 0.00032 0.00032 2.69195 R23 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R24 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R25 2.63219 0.00002 0.00000 0.00000 0.00000 2.63219 R26 2.03577 -0.00001 0.00000 -0.00001 -0.00001 2.03576 R27 2.63218 0.00002 0.00000 0.00010 0.00010 2.63227 A1 2.06753 0.00000 0.00000 -0.00015 -0.00015 2.06737 A2 2.09045 0.00001 0.00000 0.00009 0.00009 2.09055 A3 2.09934 0.00000 0.00000 0.00006 0.00006 2.09940 A4 2.06751 0.00000 0.00000 -0.00008 -0.00008 2.06743 A5 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A6 2.09935 0.00000 0.00000 0.00003 0.00003 2.09938 A7 2.08071 0.00000 0.00000 0.00016 0.00016 2.08087 A8 2.09900 0.00000 0.00000 -0.00029 -0.00029 2.09872 A9 1.72744 0.00000 0.00000 -0.00015 -0.00015 1.72729 A10 2.01638 0.00000 0.00000 0.00005 0.00005 2.01644 A11 1.73973 -0.00001 0.00000 -0.00048 -0.00048 1.73925 A12 1.63502 0.00000 0.00000 0.00080 0.00080 1.63582 A13 2.08072 0.00000 0.00000 0.00013 0.00013 2.08084 A14 2.09903 0.00000 0.00000 -0.00039 -0.00039 2.09864 A15 1.72739 0.00000 0.00000 0.00005 0.00005 1.72744 A16 2.01639 0.00000 0.00000 0.00001 0.00001 2.01640 A17 1.73977 -0.00001 0.00000 -0.00050 -0.00050 1.73926 A18 1.63496 0.00000 0.00000 0.00102 0.00102 1.63598 A19 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A20 1.87966 -0.00001 0.00000 -0.00027 -0.00027 1.87939 A21 1.96758 0.00000 0.00000 -0.00005 -0.00005 1.96753 A22 1.84432 0.00000 0.00000 -0.00006 -0.00006 1.84426 A23 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A24 1.90738 0.00000 0.00000 -0.00011 -0.00011 1.90728 A25 2.15581 0.00001 0.00000 0.00002 0.00002 2.15583 A26 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A27 1.87965 -0.00001 0.00000 -0.00023 -0.00023 1.87942 A28 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A29 1.90738 0.00000 0.00000 -0.00011 -0.00011 1.90727 A30 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A31 1.84433 0.00000 0.00000 -0.00009 -0.00008 1.84424 A32 2.15580 0.00001 0.00000 0.00007 0.00006 2.15586 A33 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A34 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A35 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91616 A36 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91789 A37 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91791 A38 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A39 1.86429 0.00000 0.00000 -0.00005 -0.00005 1.86423 A40 1.54470 -0.00002 0.00000 -0.00066 -0.00066 1.54404 A41 1.86482 0.00000 0.00000 0.00072 0.00072 1.86553 A42 2.21845 0.00001 0.00000 0.00006 0.00006 2.21851 A43 1.90223 0.00002 0.00000 0.00014 0.00014 1.90237 A44 1.99472 -0.00002 0.00000 -0.00016 -0.00016 1.99456 A45 1.86422 0.00000 0.00000 0.00017 0.00017 1.86439 A46 1.54466 -0.00002 0.00000 -0.00036 -0.00036 1.54430 A47 1.86484 0.00000 0.00000 0.00074 0.00074 1.86558 A48 2.21848 0.00001 0.00000 -0.00010 -0.00010 2.21839 A49 1.90224 0.00002 0.00000 0.00005 0.00005 1.90229 A50 1.99473 -0.00002 0.00000 -0.00025 -0.00025 1.99449 A51 1.05729 -0.00001 0.00000 -0.00244 -0.00244 1.05485 A52 1.82372 0.00001 0.00000 -0.00016 -0.00016 1.82356 A53 1.82372 0.00001 0.00000 -0.00020 -0.00020 1.82352 A54 1.86545 -0.00001 0.00000 0.00000 0.00000 1.86545 A55 1.86545 -0.00001 0.00000 0.00002 0.00002 1.86547 D1 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00010 D2 -2.89998 0.00000 0.00000 -0.00001 -0.00001 -2.89999 D3 2.89997 0.00000 0.00000 0.00013 0.00013 2.90009 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.99686 -0.00001 0.00000 -0.00048 -0.00048 2.99638 D6 -0.60012 0.00000 0.00000 -0.00109 -0.00109 -0.60121 D7 1.13876 0.00000 0.00000 0.00004 0.00004 1.13881 D8 0.09815 -0.00001 0.00000 -0.00049 -0.00049 0.09765 D9 2.78435 0.00000 0.00000 -0.00110 -0.00110 2.78325 D10 -1.75995 0.00000 0.00000 0.00003 0.00003 -1.75992 D11 -2.99688 0.00001 0.00000 0.00063 0.00063 -2.99625 D12 0.60017 0.00000 0.00000 0.00081 0.00081 0.60098 D13 -1.13880 0.00000 0.00000 0.00002 0.00002 -1.13878 D14 -0.09819 0.00001 0.00000 0.00077 0.00077 -0.09742 D15 -2.78432 0.00000 0.00000 0.00094 0.00094 -2.78338 D16 1.75989 0.00000 0.00000 0.00016 0.00016 1.76005 D17 -0.56851 0.00000 0.00000 -0.00071 -0.00071 -0.56922 D18 1.53697 0.00000 0.00000 -0.00105 -0.00105 1.53592 D19 -2.74914 0.00000 0.00000 -0.00095 -0.00095 -2.75009 D20 3.01255 -0.00001 0.00000 -0.00057 -0.00057 3.01198 D21 -1.16515 -0.00001 0.00000 -0.00091 -0.00091 -1.16606 D22 0.83192 -0.00001 0.00000 -0.00081 -0.00081 0.83111 D23 1.22258 0.00000 0.00000 -0.00045 -0.00045 1.22214 D24 -2.95512 0.00000 0.00000 -0.00079 -0.00079 -2.95591 D25 -0.95805 0.00000 0.00000 -0.00069 -0.00069 -0.95874 D26 0.98639 0.00000 0.00000 0.00010 0.00010 0.98649 D27 -1.25647 0.00000 0.00000 0.00029 0.00029 -1.25618 D28 3.02024 0.00002 0.00000 0.00059 0.00059 3.02083 D29 3.11369 0.00000 0.00000 0.00009 0.00009 3.11378 D30 0.87084 -0.00001 0.00000 0.00028 0.00028 0.87112 D31 -1.13564 0.00002 0.00000 0.00057 0.00057 -1.13506 D32 -1.13295 0.00000 0.00000 0.00024 0.00024 -1.13271 D33 2.90738 -0.00001 0.00000 0.00043 0.00043 2.90781 D34 0.90090 0.00002 0.00000 0.00073 0.00073 0.90163 D35 2.74904 0.00000 0.00000 0.00136 0.00136 2.75040 D36 -1.53707 0.00000 0.00000 0.00147 0.00147 -1.53561 D37 0.56841 0.00000 0.00000 0.00112 0.00112 0.56953 D38 -0.83195 0.00001 0.00000 0.00081 0.00081 -0.83114 D39 1.16512 0.00001 0.00000 0.00091 0.00091 1.16603 D40 -3.01258 0.00001 0.00000 0.00056 0.00056 -3.01202 D41 0.95804 0.00000 0.00000 0.00076 0.00076 0.95879 D42 2.95511 0.00000 0.00000 0.00086 0.00086 2.95597 D43 -1.22259 0.00000 0.00000 0.00051 0.00051 -1.22208 D44 -0.98637 0.00000 0.00000 -0.00016 -0.00016 -0.98652 D45 1.25649 0.00000 0.00000 -0.00036 -0.00036 1.25613 D46 -3.02022 -0.00002 0.00000 -0.00065 -0.00065 -3.02087 D47 -3.11368 0.00000 0.00000 -0.00016 -0.00016 -3.11384 D48 -0.87082 0.00001 0.00000 -0.00036 -0.00036 -0.87118 D49 1.13566 -0.00002 0.00000 -0.00066 -0.00066 1.13500 D50 1.13297 0.00000 0.00000 -0.00032 -0.00032 1.13266 D51 -2.90735 0.00001 0.00000 -0.00052 -0.00052 -2.90787 D52 -0.90088 -0.00002 0.00000 -0.00081 -0.00081 -0.90169 D53 -1.77407 0.00001 0.00000 0.00350 0.00350 -1.77058 D54 2.48940 0.00001 0.00000 0.00354 0.00354 2.49294 D55 0.41727 0.00001 0.00000 0.00379 0.00379 0.42106 D56 0.00006 0.00000 0.00000 -0.00022 -0.00022 -0.00016 D57 -2.08947 0.00001 0.00000 0.00019 0.00019 -2.08928 D58 2.15950 0.00001 0.00000 0.00045 0.00045 2.15996 D59 -2.15939 -0.00001 0.00000 -0.00090 -0.00090 -2.16029 D60 2.03426 0.00000 0.00000 -0.00048 -0.00048 2.03378 D61 0.00006 0.00000 0.00000 -0.00022 -0.00022 -0.00017 D62 2.08960 -0.00001 0.00000 -0.00067 -0.00067 2.08893 D63 0.00006 0.00000 0.00000 -0.00025 -0.00025 -0.00019 D64 -2.03414 0.00000 0.00000 0.00000 0.00000 -2.03414 D65 -0.45136 -0.00001 0.00000 -0.00371 -0.00371 -0.45506 D66 1.27099 -0.00001 0.00000 -0.00428 -0.00428 1.26670 D67 1.77398 -0.00001 0.00000 -0.00316 -0.00316 1.77083 D68 -0.41736 -0.00001 0.00000 -0.00344 -0.00344 -0.42080 D69 -2.48950 -0.00001 0.00000 -0.00317 -0.00317 -2.49267 D70 0.45140 0.00001 0.00000 0.00355 0.00355 0.45495 D71 -1.27094 0.00001 0.00000 0.00406 0.00406 -1.26688 D72 2.59366 0.00000 0.00000 0.00131 0.00131 2.59497 D73 -2.59363 0.00000 0.00000 -0.00129 -0.00129 -2.59493 D74 -1.57738 0.00001 0.00000 0.00134 0.00134 -1.57604 D75 -0.48148 0.00001 0.00000 -0.00127 -0.00126 -0.48275 D76 0.48151 -0.00001 0.00000 0.00123 0.00123 0.48275 D77 1.57741 -0.00001 0.00000 -0.00137 -0.00137 1.57604 D78 -2.24132 0.00000 0.00000 0.00115 0.00115 -2.24017 D79 1.92700 -0.00002 0.00000 0.00097 0.00097 1.92797 D80 -0.15877 0.00000 0.00000 0.00112 0.00112 -0.15765 D81 2.24132 0.00000 0.00000 -0.00110 -0.00109 2.24022 D82 -1.92701 0.00002 0.00000 -0.00088 -0.00088 -1.92789 D83 0.15876 0.00000 0.00000 -0.00105 -0.00105 0.15771 D84 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D85 -1.76641 0.00002 0.00000 0.00041 0.00040 -1.76600 D86 2.00884 0.00001 0.00000 0.00099 0.00099 2.00983 D87 1.76648 -0.00002 0.00000 -0.00088 -0.00088 1.76561 D88 0.00008 0.00000 0.00000 -0.00049 -0.00049 -0.00040 D89 -2.50786 -0.00001 0.00000 0.00010 0.00010 -2.50776 D90 -2.00885 -0.00001 0.00000 -0.00086 -0.00086 -2.00972 D91 2.50793 0.00001 0.00000 -0.00047 -0.00047 2.50746 D92 -0.00001 0.00000 0.00000 0.00011 0.00011 0.00010 D93 -1.90934 -0.00001 0.00000 -0.00114 -0.00114 -1.91048 D94 0.09916 0.00000 0.00000 -0.00076 -0.00076 0.09840 D95 2.69611 0.00002 0.00000 -0.00068 -0.00068 2.69543 D96 1.90930 0.00001 0.00000 0.00119 0.00119 1.91049 D97 -0.09915 0.00000 0.00000 0.00058 0.00058 -0.09857 D98 -2.69618 -0.00002 0.00000 0.00104 0.00104 -2.69514 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006556 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-3.819351D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118608 0.702786 -0.657555 2 6 0 -2.118197 -0.704970 -0.656576 3 6 0 -1.175741 -1.364832 0.117405 4 6 0 -1.176412 1.364219 0.115444 5 1 0 -2.684328 1.242610 -1.414485 6 1 0 -2.683603 -1.246171 -1.412760 7 1 0 -1.073078 -2.445026 0.024079 8 1 0 -1.074448 2.444358 0.020709 9 6 0 -0.729813 0.779818 1.440064 10 1 0 0.252892 1.184737 1.705645 11 1 0 -1.419605 1.142944 2.214587 12 6 0 -0.729307 -0.778340 1.441136 13 1 0 -1.418720 -1.140844 2.216293 14 1 0 0.253707 -1.182262 1.707110 15 6 0 2.431842 0.001100 0.334661 16 6 0 0.740035 -0.694978 -0.997706 17 6 0 0.739477 0.694239 -0.998592 18 1 0 3.508465 0.001311 0.119053 19 1 0 0.460210 -1.345595 -1.809432 20 1 0 0.459430 1.343491 -1.811345 21 1 0 2.264988 0.001755 1.420577 22 8 0 1.823500 -1.147499 -0.248381 23 8 0 1.822720 1.148490 -0.249913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400959 1.386609 0.000000 4 C 1.386634 2.400940 2.729051 0.000000 5 H 1.088298 2.165179 3.379537 2.151576 0.000000 6 H 2.165176 1.088300 2.151541 3.379521 2.488782 7 H 3.386219 2.140878 1.089068 3.811741 4.273670 8 H 2.140885 3.386206 3.811763 1.089070 2.468946 9 C 2.516882 2.920292 2.558867 1.515122 3.490381 10 H 3.382455 3.843584 3.326229 2.145662 4.285536 11 H 2.988569 3.485167 3.278198 2.124738 3.844427 12 C 2.920342 2.516902 1.515104 2.558891 4.007608 13 H 3.485372 2.988750 2.124745 3.278356 4.523844 14 H 3.843557 3.382417 2.145651 3.326140 4.925080 15 C 4.709931 4.709983 3.863628 3.863372 5.547617 16 C 3.200201 2.878534 2.315680 3.025254 3.956540 17 C 2.878373 3.200166 3.025439 2.315293 3.492295 18 H 5.723560 5.723615 4.879359 4.879099 6.499481 19 H 3.488980 2.896145 2.527727 3.704965 4.091809 20 H 2.896207 3.489104 3.705249 2.527632 3.170313 21 H 4.901631 4.901666 3.924848 3.924655 5.837210 22 O 4.373922 3.987409 3.029271 3.929449 5.233826 23 O 3.987342 4.373959 3.929692 3.028997 4.656025 6 7 8 9 10 6 H 0.000000 7 H 2.468916 0.000000 8 H 4.273666 4.889385 0.000000 9 C 4.007559 3.538709 2.214506 0.000000 10 H 4.925115 4.214385 2.487466 1.095537 0.000000 11 H 4.523627 4.218049 2.574086 1.098890 1.748718 12 C 3.490395 2.214514 3.538717 1.558158 2.210962 13 H 3.844613 2.574134 4.218150 2.183132 2.909188 14 H 4.285494 2.487474 4.214299 2.210969 2.367000 15 C 5.547697 4.285377 4.285107 3.438659 2.833445 16 C 3.492474 2.719207 3.766291 3.205963 3.328475 17 C 3.956539 3.766456 2.718863 2.848365 2.791102 18 H 6.499567 5.194624 5.194347 4.507121 3.810056 19 H 3.170298 2.630870 4.479769 4.061127 4.336049 20 H 4.091928 4.479980 2.630800 3.507661 3.526624 21 H 5.837265 4.368023 4.367811 3.094284 2.351434 22 O 4.656124 3.185589 4.622980 3.617292 3.424083 23 O 5.233886 4.623210 3.185293 3.083402 2.507963 11 12 13 14 15 11 H 0.000000 12 C 2.183133 0.000000 13 H 2.283788 1.098894 0.000000 14 H 2.909311 1.095542 1.748712 0.000000 15 C 4.435264 3.438702 4.435245 2.833414 0.000000 16 C 4.284954 2.848485 3.897282 2.791056 2.263170 17 C 3.897114 3.205946 4.284954 3.328371 2.263206 18 H 5.475442 4.507158 5.475408 3.810016 1.098001 19 H 5.091096 3.507552 4.447332 3.526385 3.209058 20 H 4.447373 4.061268 5.091290 4.336045 3.209014 21 H 3.938146 3.094313 3.938071 2.351436 1.098659 22 O 4.672266 3.083435 4.072671 2.507868 1.424534 23 O 4.072648 3.617342 4.672275 3.424054 1.424521 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 3.065319 3.065383 0.000000 19 H 1.077266 2.212775 3.850334 0.000000 20 H 2.212714 1.077276 3.850261 2.689087 0.000000 21 H 2.942620 2.942634 1.800055 3.937706 3.937717 22 O 1.392897 2.264932 2.072168 2.081990 3.241693 23 O 2.264901 1.392939 2.072171 3.241758 2.081984 21 22 23 21 H 0.000000 22 O 2.073913 0.000000 23 O 2.073918 2.295989 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 2.109511 -0.704071 -0.726721 2 6 0 2.109614 0.703685 -0.726906 3 6 0 1.194151 1.364533 0.078014 4 6 0 1.193825 -1.364518 0.078314 5 1 0 2.649073 -1.244728 -1.501934 6 1 0 2.649255 1.244054 -1.502267 7 1 0 1.088753 2.444688 -0.012684 8 1 0 1.088341 -2.444697 -0.012008 9 6 0 0.792567 -0.778860 1.416818 10 1 0 -0.180711 -1.183198 1.715884 11 1 0 1.508085 -1.141602 2.167825 12 6 0 0.792630 0.779298 1.416603 13 1 0 1.508037 1.142186 2.167650 14 1 0 -0.180669 1.183802 1.715396 15 6 0 -2.404463 0.000112 0.418534 16 6 0 -0.758539 0.694467 -0.970979 17 6 0 -0.758486 -0.694750 -0.970721 18 1 0 -3.487775 0.000121 0.239532 19 1 0 -0.506159 1.344311 -1.792264 20 1 0 -0.506361 -1.344776 -1.791954 21 1 0 -2.200908 0.000291 1.498171 22 8 0 -1.815836 1.148005 -0.185749 23 8 0 -1.815892 -1.147984 -0.185385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100522 1.0126939 0.9486283 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 650.5226253358 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\exo_TS_ts_6-31G_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 -0.000190 0.000024 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668967 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 0.000003318 -0.000010908 -0.000002562 2 6 -0.000007314 0.000012630 -0.000004928 3 6 0.000019090 0.000007400 -0.000004032 4 6 0.000006449 -0.000010797 -0.000000518 5 1 0.000000373 -0.000000722 -0.000001269 6 1 -0.000000125 0.000001041 -0.000000750 7 1 -0.000004434 -0.000000736 -0.000002710 8 1 -0.000000960 0.000000016 -0.000004894 9 6 -0.000006876 0.000006479 0.000009838 10 1 0.000010331 0.000005472 -0.000008622 11 1 0.000003434 -0.000001232 0.000001364 12 6 -0.000007101 -0.000005402 0.000014255 13 1 0.000003657 0.000001519 0.000001002 14 1 0.000008437 -0.000005138 -0.000010107 15 6 -0.000045983 0.000000779 -0.000040060 16 6 -0.000011936 -0.000031815 0.000018185 17 6 0.000006388 0.000030133 0.000012176 18 1 -0.000001085 0.000000705 -0.000003395 19 1 0.000005053 -0.000001891 -0.000003869 20 1 0.000000475 0.000002031 0.000000353 21 1 -0.000010196 -0.000000109 -0.000004050 22 8 0.000016543 0.000053235 0.000016661 23 8 0.000012463 -0.000052690 0.000017931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053235 RMS 0.000014773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045203 RMS 0.000006219 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 --- -0.03933 0.00053 0.00116 0.00208 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04284 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06154 0.06462 Eigenvalues --- 0.08224 0.08330 0.08875 0.09338 0.11185 Eigenvalues --- 0.11771 0.12151 0.12714 0.15478 0.16200 Eigenvalues --- 0.16906 0.18894 0.23008 0.23904 0.25517 Eigenvalues --- 0.26021 0.27564 0.28223 0.29803 0.30384 Eigenvalues --- 0.30980 0.32066 0.33287 0.33982 0.35163 Eigenvalues --- 0.35186 0.36040 0.36145 0.38803 0.38927 Eigenvalues --- 0.40703 0.40975 0.43196 Eigenvectors required to have negative eigenvalues: R11 R8 D91 D89 D98 1 -0.56559 -0.56445 -0.17192 0.17132 0.14873 D95 R23 D85 D87 D6 1 -0.14817 0.13152 -0.11609 0.11524 -0.10610 RFO step: Lambda0=1.164287924D-08 Lambda=-7.51947807D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027957 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62036 0.00000 0.00000 -0.00011 -0.00011 2.62025 R3 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R4 2.62031 0.00001 0.00000 0.00004 0.00004 2.62035 R5 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R6 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R7 2.86313 0.00000 0.00000 0.00007 0.00007 2.86320 R8 4.37600 -0.00001 0.00000 -0.00099 -0.00099 4.37501 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 -0.00004 -0.00004 2.86313 R11 4.37527 -0.00001 0.00000 0.00150 0.00150 4.37677 R12 2.07026 0.00000 0.00000 0.00003 0.00003 2.07030 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R15 4.44357 -0.00001 0.00000 -0.00192 -0.00192 4.44164 R16 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R17 2.07027 0.00000 0.00000 0.00000 0.00000 2.07028 R18 4.44357 0.00000 0.00000 -0.00181 -0.00181 4.44176 R19 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R20 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R21 2.69198 -0.00004 0.00000 -0.00023 -0.00023 2.69175 R22 2.69195 -0.00005 0.00000 -0.00014 -0.00014 2.69181 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R24 2.03574 0.00000 0.00000 0.00003 0.00003 2.03577 R25 2.63219 -0.00001 0.00000 0.00009 0.00009 2.63229 R26 2.03576 0.00000 0.00000 -0.00003 -0.00003 2.03572 R27 2.63227 -0.00002 0.00000 -0.00017 -0.00017 2.63210 A1 2.06737 0.00000 0.00000 0.00010 0.00010 2.06748 A2 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A3 2.09940 0.00000 0.00000 -0.00004 -0.00004 2.09936 A4 2.06743 0.00000 0.00000 -0.00008 -0.00008 2.06735 A5 2.09054 0.00000 0.00000 0.00001 0.00001 2.09055 A6 2.09938 0.00000 0.00000 0.00004 0.00004 2.09941 A7 2.08087 0.00000 0.00000 -0.00009 -0.00009 2.08079 A8 2.09872 0.00000 0.00000 -0.00004 -0.00004 2.09868 A9 1.72729 0.00000 0.00000 0.00023 0.00023 1.72752 A10 2.01644 0.00000 0.00000 -0.00005 -0.00005 2.01639 A11 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A12 1.63582 0.00000 0.00000 0.00015 0.00015 1.63597 A13 2.08084 0.00000 0.00000 0.00000 0.00000 2.08085 A14 2.09864 0.00000 0.00000 0.00023 0.00023 2.09887 A15 1.72744 0.00000 0.00000 -0.00027 -0.00027 1.72717 A16 2.01640 0.00000 0.00000 0.00007 0.00007 2.01647 A17 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A18 1.63598 0.00000 0.00000 -0.00041 -0.00041 1.63557 A19 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A20 1.87939 0.00000 0.00000 0.00011 0.00011 1.87950 A21 1.96753 0.00000 0.00000 -0.00003 -0.00003 1.96751 A22 1.84426 0.00000 0.00000 -0.00001 -0.00001 1.84425 A23 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A24 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A25 2.15583 -0.00001 0.00000 -0.00001 -0.00001 2.15582 A26 1.96752 0.00000 0.00000 0.00001 0.00001 1.96753 A27 1.87942 0.00000 0.00000 0.00001 0.00001 1.87942 A28 1.91111 -0.00001 0.00000 -0.00009 -0.00009 1.91102 A29 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A30 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A31 1.84424 0.00000 0.00000 0.00005 0.00005 1.84429 A32 2.15586 -0.00001 0.00000 -0.00018 -0.00018 2.15568 A33 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A34 1.91614 0.00000 0.00000 0.00004 0.00004 1.91617 A35 1.91616 0.00000 0.00000 -0.00003 -0.00003 1.91613 A36 1.91789 0.00000 0.00000 0.00003 0.00003 1.91792 A37 1.91791 0.00000 0.00000 -0.00005 -0.00005 1.91786 A38 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A39 1.86423 0.00000 0.00000 0.00026 0.00026 1.86449 A40 1.54404 0.00000 0.00000 0.00040 0.00040 1.54444 A41 1.86553 0.00001 0.00000 0.00005 0.00005 1.86559 A42 2.21851 0.00000 0.00000 -0.00013 -0.00013 2.21838 A43 1.90237 -0.00001 0.00000 -0.00018 -0.00018 1.90219 A44 1.99456 0.00000 0.00000 -0.00013 -0.00013 1.99443 A45 1.86439 0.00000 0.00000 -0.00029 -0.00029 1.86410 A46 1.54430 0.00000 0.00000 -0.00043 -0.00043 1.54387 A47 1.86558 0.00001 0.00000 -0.00008 -0.00008 1.86550 A48 2.21839 0.00000 0.00000 0.00029 0.00029 2.21867 A49 1.90229 -0.00001 0.00000 0.00008 0.00008 1.90237 A50 1.99449 0.00000 0.00000 0.00014 0.00013 1.99462 A51 1.05485 0.00001 0.00000 0.00053 0.00053 1.05538 A52 1.82356 0.00000 0.00000 0.00019 0.00019 1.82375 A53 1.82352 0.00000 0.00000 0.00033 0.00033 1.82385 A54 1.86545 0.00001 0.00000 0.00002 0.00002 1.86548 A55 1.86547 0.00001 0.00000 -0.00002 -0.00002 1.86544 D1 0.00010 0.00000 0.00000 -0.00033 -0.00033 -0.00023 D2 -2.89999 0.00000 0.00000 -0.00018 -0.00018 -2.90017 D3 2.90009 0.00000 0.00000 -0.00016 -0.00016 2.89994 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.99638 0.00000 0.00000 -0.00021 -0.00021 2.99617 D6 -0.60121 0.00000 0.00000 0.00056 0.00056 -0.60066 D7 1.13881 0.00000 0.00000 -0.00003 -0.00003 1.13877 D8 0.09765 0.00000 0.00000 -0.00039 -0.00039 0.09726 D9 2.78325 0.00000 0.00000 0.00037 0.00037 2.78362 D10 -1.75992 0.00000 0.00000 -0.00022 -0.00022 -1.76013 D11 -2.99625 0.00000 0.00000 -0.00022 -0.00022 -2.99647 D12 0.60098 0.00000 0.00000 0.00022 0.00022 0.60120 D13 -1.13878 0.00000 0.00000 -0.00009 -0.00009 -1.13887 D14 -0.09742 0.00000 0.00000 -0.00038 -0.00038 -0.09780 D15 -2.78338 0.00000 0.00000 0.00006 0.00006 -2.78331 D16 1.76005 0.00000 0.00000 -0.00025 -0.00025 1.75980 D17 -0.56922 0.00000 0.00000 -0.00038 -0.00038 -0.56960 D18 1.53592 0.00000 0.00000 -0.00035 -0.00035 1.53557 D19 -2.75009 0.00000 0.00000 -0.00034 -0.00034 -2.75043 D20 3.01198 0.00000 0.00000 0.00005 0.00005 3.01203 D21 -1.16606 0.00000 0.00000 0.00008 0.00008 -1.16598 D22 0.83111 0.00000 0.00000 0.00010 0.00010 0.83121 D23 1.22214 0.00000 0.00000 -0.00003 -0.00003 1.22211 D24 -2.95591 0.00000 0.00000 0.00000 0.00000 -2.95591 D25 -0.95874 0.00000 0.00000 0.00002 0.00002 -0.95872 D26 0.98649 0.00000 0.00000 0.00006 0.00006 0.98655 D27 -1.25618 0.00000 0.00000 0.00000 0.00000 -1.25617 D28 3.02083 -0.00001 0.00000 0.00000 0.00000 3.02083 D29 3.11378 0.00000 0.00000 0.00004 0.00004 3.11383 D30 0.87112 0.00000 0.00000 -0.00002 -0.00002 0.87110 D31 -1.13506 -0.00001 0.00000 -0.00001 -0.00001 -1.13508 D32 -1.13271 0.00000 0.00000 0.00003 0.00003 -1.13268 D33 2.90781 0.00000 0.00000 -0.00003 -0.00003 2.90778 D34 0.90163 -0.00001 0.00000 -0.00003 -0.00003 0.90160 D35 2.75040 0.00000 0.00000 -0.00076 -0.00076 2.74964 D36 -1.53561 0.00000 0.00000 -0.00077 -0.00077 -1.53638 D37 0.56953 0.00000 0.00000 -0.00071 -0.00071 0.56882 D38 -0.83114 0.00000 0.00000 -0.00005 -0.00005 -0.83119 D39 1.16603 0.00000 0.00000 -0.00005 -0.00005 1.16598 D40 -3.01202 0.00000 0.00000 0.00001 0.00001 -3.01201 D41 0.95879 0.00000 0.00000 -0.00024 -0.00024 0.95855 D42 2.95597 0.00000 0.00000 -0.00025 -0.00025 2.95572 D43 -1.22208 0.00000 0.00000 -0.00019 -0.00019 -1.22227 D44 -0.98652 0.00000 0.00000 0.00005 0.00005 -0.98647 D45 1.25613 0.00000 0.00000 0.00014 0.00014 1.25627 D46 -3.02087 0.00001 0.00000 0.00014 0.00014 -3.02073 D47 -3.11384 0.00000 0.00000 0.00013 0.00013 -3.11371 D48 -0.87118 0.00000 0.00000 0.00022 0.00022 -0.87096 D49 1.13500 0.00001 0.00000 0.00022 0.00022 1.13522 D50 1.13266 0.00000 0.00000 0.00015 0.00015 1.13281 D51 -2.90787 0.00000 0.00000 0.00024 0.00024 -2.90763 D52 -0.90169 0.00001 0.00000 0.00024 0.00024 -0.90145 D53 -1.77058 0.00000 0.00000 -0.00093 -0.00093 -1.77151 D54 2.49294 0.00000 0.00000 -0.00100 -0.00100 2.49194 D55 0.42106 0.00000 0.00000 -0.00102 -0.00102 0.42004 D56 -0.00016 0.00000 0.00000 0.00059 0.00059 0.00043 D57 -2.08928 0.00000 0.00000 0.00056 0.00056 -2.08872 D58 2.15996 -0.00001 0.00000 0.00048 0.00048 2.16044 D59 -2.16029 0.00001 0.00000 0.00072 0.00072 -2.15957 D60 2.03378 0.00000 0.00000 0.00069 0.00069 2.03447 D61 -0.00017 0.00000 0.00000 0.00061 0.00061 0.00045 D62 2.08893 0.00000 0.00000 0.00071 0.00071 2.08964 D63 -0.00019 0.00000 0.00000 0.00069 0.00069 0.00050 D64 -2.03414 0.00000 0.00000 0.00061 0.00061 -2.03353 D65 -0.45506 0.00000 0.00000 0.00074 0.00074 -0.45432 D66 1.26670 0.00000 0.00000 0.00112 0.00112 1.26782 D67 1.77083 0.00000 0.00000 0.00004 0.00004 1.77087 D68 -0.42080 0.00000 0.00000 0.00009 0.00009 -0.42071 D69 -2.49267 0.00000 0.00000 0.00003 0.00003 -2.49263 D70 0.45495 0.00000 0.00000 -0.00033 -0.00033 0.45462 D71 -1.26688 0.00000 0.00000 -0.00047 -0.00047 -1.26736 D72 2.59497 0.00000 0.00000 -0.00037 -0.00037 2.59460 D73 -2.59493 0.00000 0.00000 0.00026 0.00026 -2.59467 D74 -1.57604 -0.00001 0.00000 -0.00031 -0.00031 -1.57635 D75 -0.48275 0.00000 0.00000 0.00033 0.00033 -0.48242 D76 0.48275 0.00000 0.00000 -0.00030 -0.00030 0.48245 D77 1.57604 0.00001 0.00000 0.00033 0.00033 1.57637 D78 -2.24017 0.00000 0.00000 -0.00055 -0.00055 -2.24072 D79 1.92797 0.00000 0.00000 -0.00059 -0.00059 1.92738 D80 -0.15765 0.00000 0.00000 -0.00056 -0.00056 -0.15820 D81 2.24022 0.00000 0.00000 0.00039 0.00039 2.24061 D82 -1.92789 0.00000 0.00000 0.00033 0.00033 -1.92756 D83 0.15771 0.00000 0.00000 0.00035 0.00035 0.15806 D84 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D85 -1.76600 0.00000 0.00000 0.00065 0.00065 -1.76535 D86 2.00983 0.00000 0.00000 -0.00023 -0.00023 2.00960 D87 1.76561 0.00000 0.00000 0.00066 0.00066 1.76627 D88 -0.00040 0.00000 0.00000 0.00134 0.00134 0.00093 D89 -2.50776 0.00001 0.00000 0.00045 0.00045 -2.50730 D90 -2.00972 -0.00001 0.00000 -0.00013 -0.00013 -2.00985 D91 2.50746 0.00000 0.00000 0.00054 0.00054 2.50800 D92 0.00010 0.00000 0.00000 -0.00034 -0.00034 -0.00024 D93 -1.91048 0.00000 0.00000 0.00031 0.00031 -1.91017 D94 0.09840 0.00000 0.00000 0.00055 0.00055 0.09895 D95 2.69543 -0.00001 0.00000 -0.00013 -0.00013 2.69530 D96 1.91049 0.00000 0.00000 -0.00035 -0.00035 1.91014 D97 -0.09857 0.00000 0.00000 -0.00001 -0.00001 -0.09858 D98 -2.69514 0.00000 0.00000 -0.00083 -0.00083 -2.69597 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001600 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-3.177581D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3157 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,17) 2.3153 -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(10,21) 2.3514 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(14,21) 2.3514 -DE/DX = 0.0 ! ! R19 R(15,18) 1.098 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4245 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4245 -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(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4518 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7794 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.2868 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.455 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7789 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.2854 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.2252 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.2477 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9665 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.5333 -DE/DX = 0.0 ! ! A11 A(7,3,16) 99.6517 -DE/DX = 0.0 ! ! A12 A(12,3,16) 93.7256 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.2236 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.2432 -DE/DX = 0.0 ! ! A15 A(1,4,17) 98.9751 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.5312 -DE/DX = 0.0 ! ! A17 A(8,4,17) 99.6523 -DE/DX = 0.0 ! ! A18 A(9,4,17) 93.7348 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.4984 -DE/DX = 0.0 ! ! A20 A(4,9,11) 107.6811 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.7312 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6683 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6632 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2789 -DE/DX = 0.0 ! ! A25 A(9,10,21) 123.5197 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.7307 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.6827 -DE/DX = 0.0 ! ! A28 A(3,12,14) 109.4985 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2786 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6635 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6672 -DE/DX = 0.0 ! ! A32 A(12,14,21) 123.5217 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0597 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.7866 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.7877 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.8868 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.8882 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3902 -DE/DX = 0.0 ! ! A39 A(3,16,17) 106.8127 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.467 -DE/DX = 0.0 ! ! A41 A(3,16,22) 106.8872 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1114 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9978 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2801 -DE/DX = 0.0 ! ! A45 A(4,17,16) 106.8218 -DE/DX = 0.0 ! ! A46 A(4,17,20) 88.4816 -DE/DX = 0.0 ! ! A47 A(4,17,23) 106.8897 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1041 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9932 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.2756 -DE/DX = 0.0 ! ! A51 A(10,21,14) 60.4384 -DE/DX = 0.0 ! ! A52 A(10,21,15) 104.4822 -DE/DX = 0.0 ! ! A53 A(14,21,15) 104.48 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.8825 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.8834 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.006 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -166.157 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 166.1632 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.6797 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -34.4469 -DE/DX = 0.0 ! ! D7 D(2,1,4,17) 65.2489 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.595 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 159.4684 -DE/DX = 0.0 ! ! D10 D(5,1,4,17) -100.8358 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.6724 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 34.4336 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -65.2471 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.5817 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -159.4757 -DE/DX = 0.0 ! ! D16 D(6,2,3,16) 100.8435 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -32.6138 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 88.0019 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -157.5688 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.5739 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.8104 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.6189 -DE/DX = 0.0 ! ! D23 D(16,3,12,9) 70.0232 -DE/DX = 0.0 ! ! D24 D(16,3,12,13) -169.3611 -DE/DX = 0.0 ! ! D25 D(16,3,12,14) -54.9317 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 56.5216 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -71.9735 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) 173.0809 -DE/DX = 0.0 ! ! D29 D(7,3,16,17) 178.4065 -DE/DX = 0.0 ! ! D30 D(7,3,16,19) 49.9114 -DE/DX = 0.0 ! ! D31 D(7,3,16,22) -65.0342 -DE/DX = 0.0 ! ! D32 D(12,3,16,17) -64.8996 -DE/DX = 0.0 ! ! D33 D(12,3,16,19) 166.6053 -DE/DX = 0.0 ! ! D34 D(12,3,16,22) 51.6597 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 157.5865 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -87.9837 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 32.6315 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.621 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 66.8088 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.5759 -DE/DX = 0.0 ! ! D41 D(17,4,9,10) 54.9347 -DE/DX = 0.0 ! ! D42 D(17,4,9,11) 169.3645 -DE/DX = 0.0 ! ! D43 D(17,4,9,12) -70.0203 -DE/DX = 0.0 ! ! D44 D(1,4,17,16) -56.5236 -DE/DX = 0.0 ! ! D45 D(1,4,17,20) 71.9709 -DE/DX = 0.0 ! ! D46 D(1,4,17,23) -173.0832 -DE/DX = 0.0 ! ! D47 D(8,4,17,16) -178.4096 -DE/DX = 0.0 ! ! D48 D(8,4,17,20) -49.9151 -DE/DX = 0.0 ! ! D49 D(8,4,17,23) 65.0308 -DE/DX = 0.0 ! ! D50 D(9,4,17,16) 64.8965 -DE/DX = 0.0 ! ! D51 D(9,4,17,20) -166.6089 -DE/DX = 0.0 ! ! D52 D(9,4,17,23) -51.6631 -DE/DX = 0.0 ! ! D53 D(4,9,10,21) -101.4465 -DE/DX = 0.0 ! ! D54 D(11,9,10,21) 142.8351 -DE/DX = 0.0 ! ! D55 D(12,9,10,21) 24.1248 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) -0.0094 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -119.707 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 123.7564 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -123.7754 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.5271 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0095 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 119.6867 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0109 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.5475 -DE/DX = 0.0 ! ! D65 D(9,10,21,14) -26.0732 -DE/DX = 0.0 ! ! D66 D(9,10,21,15) 72.5768 -DE/DX = 0.0 ! ! D67 D(3,12,14,21) 101.4609 -DE/DX = 0.0 ! ! D68 D(9,12,14,21) -24.11 -DE/DX = 0.0 ! ! D69 D(13,12,14,21) -142.8194 -DE/DX = 0.0 ! ! D70 D(12,14,21,10) 26.0666 -DE/DX = 0.0 ! ! D71 D(12,14,21,15) -72.5871 -DE/DX = 0.0 ! ! D72 D(18,15,21,10) 148.6807 -DE/DX = 0.0 ! ! D73 D(18,15,21,14) -148.6783 -DE/DX = 0.0 ! ! D74 D(22,15,21,10) -90.3003 -DE/DX = 0.0 ! ! D75 D(22,15,21,14) -27.6594 -DE/DX = 0.0 ! ! D76 D(23,15,21,10) 27.6594 -DE/DX = 0.0 ! ! D77 D(23,15,21,14) 90.3004 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -128.3524 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 110.4646 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) -9.0325 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 128.3552 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -110.4601 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) 9.0362 -DE/DX = 0.0 ! ! D84 D(3,16,17,4) 0.0006 -DE/DX = 0.0 ! ! D85 D(3,16,17,20) -101.1844 -DE/DX = 0.0 ! ! D86 D(3,16,17,23) 115.1547 -DE/DX = 0.0 ! ! D87 D(19,16,17,4) 101.1619 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0231 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) -143.684 -DE/DX = 0.0 ! ! D90 D(22,16,17,4) -115.1483 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) 143.6667 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) 0.0059 -DE/DX = 0.0 ! ! D93 D(3,16,22,15) -109.4625 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) 5.6381 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) 154.4369 -DE/DX = 0.0 ! ! D96 D(4,17,23,15) 109.4627 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) -5.6476 -DE/DX = 0.0 ! ! D98 D(20,17,23,15) -154.4203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118608 0.702786 -0.657555 2 6 0 -2.118197 -0.704970 -0.656576 3 6 0 -1.175741 -1.364832 0.117405 4 6 0 -1.176412 1.364219 0.115444 5 1 0 -2.684328 1.242610 -1.414485 6 1 0 -2.683603 -1.246171 -1.412760 7 1 0 -1.073078 -2.445026 0.024079 8 1 0 -1.074448 2.444358 0.020709 9 6 0 -0.729813 0.779818 1.440064 10 1 0 0.252892 1.184737 1.705645 11 1 0 -1.419605 1.142944 2.214587 12 6 0 -0.729307 -0.778340 1.441136 13 1 0 -1.418720 -1.140844 2.216293 14 1 0 0.253707 -1.182262 1.707110 15 6 0 2.431842 0.001100 0.334661 16 6 0 0.740035 -0.694978 -0.997706 17 6 0 0.739477 0.694239 -0.998592 18 1 0 3.508465 0.001311 0.119053 19 1 0 0.460210 -1.345595 -1.809432 20 1 0 0.459430 1.343491 -1.811345 21 1 0 2.264988 0.001755 1.420577 22 8 0 1.823500 -1.147499 -0.248381 23 8 0 1.822720 1.148490 -0.249913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400959 1.386609 0.000000 4 C 1.386634 2.400940 2.729051 0.000000 5 H 1.088298 2.165179 3.379537 2.151576 0.000000 6 H 2.165176 1.088300 2.151541 3.379521 2.488782 7 H 3.386219 2.140878 1.089068 3.811741 4.273670 8 H 2.140885 3.386206 3.811763 1.089070 2.468946 9 C 2.516882 2.920292 2.558867 1.515122 3.490381 10 H 3.382455 3.843584 3.326229 2.145662 4.285536 11 H 2.988569 3.485167 3.278198 2.124738 3.844427 12 C 2.920342 2.516902 1.515104 2.558891 4.007608 13 H 3.485372 2.988750 2.124745 3.278356 4.523844 14 H 3.843557 3.382417 2.145651 3.326140 4.925080 15 C 4.709931 4.709983 3.863628 3.863372 5.547617 16 C 3.200201 2.878534 2.315680 3.025254 3.956540 17 C 2.878373 3.200166 3.025439 2.315293 3.492295 18 H 5.723560 5.723615 4.879359 4.879099 6.499481 19 H 3.488980 2.896145 2.527727 3.704965 4.091809 20 H 2.896207 3.489104 3.705249 2.527632 3.170313 21 H 4.901631 4.901666 3.924848 3.924655 5.837210 22 O 4.373922 3.987409 3.029271 3.929449 5.233826 23 O 3.987342 4.373959 3.929692 3.028997 4.656025 6 7 8 9 10 6 H 0.000000 7 H 2.468916 0.000000 8 H 4.273666 4.889385 0.000000 9 C 4.007559 3.538709 2.214506 0.000000 10 H 4.925115 4.214385 2.487466 1.095537 0.000000 11 H 4.523627 4.218049 2.574086 1.098890 1.748718 12 C 3.490395 2.214514 3.538717 1.558158 2.210962 13 H 3.844613 2.574134 4.218150 2.183132 2.909188 14 H 4.285494 2.487474 4.214299 2.210969 2.367000 15 C 5.547697 4.285377 4.285107 3.438659 2.833445 16 C 3.492474 2.719207 3.766291 3.205963 3.328475 17 C 3.956539 3.766456 2.718863 2.848365 2.791102 18 H 6.499567 5.194624 5.194347 4.507121 3.810056 19 H 3.170298 2.630870 4.479769 4.061127 4.336049 20 H 4.091928 4.479980 2.630800 3.507661 3.526624 21 H 5.837265 4.368023 4.367811 3.094284 2.351434 22 O 4.656124 3.185589 4.622980 3.617292 3.424083 23 O 5.233886 4.623210 3.185293 3.083402 2.507963 11 12 13 14 15 11 H 0.000000 12 C 2.183133 0.000000 13 H 2.283788 1.098894 0.000000 14 H 2.909311 1.095542 1.748712 0.000000 15 C 4.435264 3.438702 4.435245 2.833414 0.000000 16 C 4.284954 2.848485 3.897282 2.791056 2.263170 17 C 3.897114 3.205946 4.284954 3.328371 2.263206 18 H 5.475442 4.507158 5.475408 3.810016 1.098001 19 H 5.091096 3.507552 4.447332 3.526385 3.209058 20 H 4.447373 4.061268 5.091290 4.336045 3.209014 21 H 3.938146 3.094313 3.938071 2.351436 1.098659 22 O 4.672266 3.083435 4.072671 2.507868 1.424534 23 O 4.072648 3.617342 4.672275 3.424054 1.424521 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 3.065319 3.065383 0.000000 19 H 1.077266 2.212775 3.850334 0.000000 20 H 2.212714 1.077276 3.850261 2.689087 0.000000 21 H 2.942620 2.942634 1.800055 3.937706 3.937717 22 O 1.392897 2.264932 2.072168 2.081990 3.241693 23 O 2.264901 1.392939 2.072171 3.241758 2.081984 21 22 23 21 H 0.000000 22 O 2.073913 0.000000 23 O 2.073918 2.295989 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 2.109511 -0.704071 -0.726721 2 6 0 2.109614 0.703685 -0.726906 3 6 0 1.194151 1.364533 0.078014 4 6 0 1.193825 -1.364518 0.078314 5 1 0 2.649073 -1.244728 -1.501934 6 1 0 2.649255 1.244054 -1.502267 7 1 0 1.088753 2.444688 -0.012684 8 1 0 1.088341 -2.444697 -0.012008 9 6 0 0.792567 -0.778860 1.416818 10 1 0 -0.180711 -1.183198 1.715884 11 1 0 1.508085 -1.141602 2.167825 12 6 0 0.792630 0.779298 1.416603 13 1 0 1.508037 1.142186 2.167650 14 1 0 -0.180669 1.183802 1.715396 15 6 0 -2.404463 0.000112 0.418534 16 6 0 -0.758539 0.694467 -0.970979 17 6 0 -0.758486 -0.694750 -0.970721 18 1 0 -3.487775 0.000121 0.239532 19 1 0 -0.506159 1.344311 -1.792264 20 1 0 -0.506361 -1.344776 -1.791954 21 1 0 -2.200908 0.000291 1.498171 22 8 0 -1.815836 1.148005 -0.185749 23 8 0 -1.815892 -1.147984 -0.185385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100522 1.0126939 0.9486283 ********************************************************************** 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 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44804 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37022 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906335 0.509960 -0.043955 0.553339 0.367133 -0.051751 2 C 0.509960 4.906215 0.553402 -0.043945 -0.051747 0.367130 3 C -0.043955 0.553402 4.999267 -0.022705 0.006076 -0.052127 4 C 0.553339 -0.043945 -0.022705 4.999315 -0.052127 0.006076 5 H 0.367133 -0.051747 0.006076 -0.052127 0.624214 -0.007408 6 H -0.051751 0.367130 -0.052127 0.006076 -0.007408 0.624219 7 H 0.007379 -0.042415 0.361916 0.000137 -0.000145 -0.007994 8 H -0.042416 0.007379 0.000137 0.361914 -0.007993 -0.000145 9 C -0.023521 -0.031230 -0.033028 0.374476 0.005698 -0.000156 10 H 0.003495 0.001073 0.001389 -0.033808 -0.000199 0.000017 11 H -0.005868 0.001689 0.002383 -0.039439 -0.000050 -0.000001 12 C -0.031229 -0.023527 0.374490 -0.033026 -0.000155 0.005698 13 H 0.001688 -0.005865 -0.039441 0.002385 -0.000001 -0.000050 14 H 0.001073 0.003493 -0.033807 0.001388 0.000017 -0.000199 15 C -0.000126 -0.000126 0.000261 0.000261 0.000000 0.000000 16 C -0.022843 -0.016883 0.109678 -0.006326 -0.000074 0.000632 17 C -0.016921 -0.022834 -0.006323 0.109723 0.000631 -0.000074 18 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 19 H 0.002108 -0.004215 -0.018632 0.001041 0.000020 0.000298 20 H -0.004216 0.002107 0.001042 -0.018650 0.000298 0.000020 21 H -0.000061 -0.000061 0.000713 0.000713 0.000000 0.000000 22 O 0.000474 0.000579 -0.010799 -0.000389 0.000001 -0.000014 23 O 0.000581 0.000474 -0.000388 -0.010802 -0.000014 0.000001 7 8 9 10 11 12 1 C 0.007379 -0.042416 -0.023521 0.003495 -0.005868 -0.031229 2 C -0.042415 0.007379 -0.031230 0.001073 0.001689 -0.023527 3 C 0.361916 0.000137 -0.033028 0.001389 0.002383 0.374490 4 C 0.000137 0.361914 0.374476 -0.033808 -0.039439 -0.033026 5 H -0.000145 -0.007993 0.005698 -0.000199 -0.000050 -0.000155 6 H -0.007994 -0.000145 -0.000156 0.000017 -0.000001 0.005698 7 H 0.613630 -0.000004 0.005215 -0.000156 -0.000112 -0.051198 8 H -0.000004 0.613631 -0.051197 -0.000666 -0.000656 0.005215 9 C 0.005215 -0.051197 5.060553 0.352753 0.375825 0.333676 10 H -0.000156 -0.000666 0.352753 0.605939 -0.042571 -0.027674 11 H -0.000112 -0.000656 0.375825 -0.042571 0.602104 -0.034061 12 C -0.051198 0.005215 0.333676 -0.027674 -0.034061 5.060542 13 H -0.000656 -0.000112 -0.034065 0.004405 -0.012450 0.375829 14 H -0.000666 -0.000156 -0.027673 -0.012410 0.004406 0.352749 15 C -0.000038 -0.000038 -0.000444 -0.000290 -0.000014 -0.000445 16 C -0.008904 0.001101 -0.014423 0.000554 0.000341 -0.004116 17 C 0.001099 -0.008910 -0.004131 -0.010497 0.002065 -0.014415 18 H 0.000000 0.000000 0.000065 0.000258 -0.000002 0.000065 19 H -0.000379 -0.000034 0.000286 -0.000050 0.000003 0.000461 20 H -0.000034 -0.000381 0.000463 0.000522 -0.000059 0.000286 21 H 0.000009 0.000009 0.000522 -0.001798 0.000088 0.000523 22 O 0.000524 -0.000011 0.000321 0.000123 -0.000028 -0.004493 23 O -0.000011 0.000524 -0.004491 0.013068 0.000029 0.000320 13 14 15 16 17 18 1 C 0.001688 0.001073 -0.000126 -0.022843 -0.016921 0.000006 2 C -0.005865 0.003493 -0.000126 -0.016883 -0.022834 0.000006 3 C -0.039441 -0.033807 0.000261 0.109678 -0.006323 -0.000074 4 C 0.002385 0.001388 0.000261 -0.006326 0.109723 -0.000074 5 H -0.000001 0.000017 0.000000 -0.000074 0.000631 0.000000 6 H -0.000050 -0.000199 0.000000 0.000632 -0.000074 0.000000 7 H -0.000656 -0.000666 -0.000038 -0.008904 0.001099 0.000000 8 H -0.000112 -0.000156 -0.000038 0.001101 -0.008910 0.000000 9 C -0.034065 -0.027673 -0.000444 -0.014423 -0.004131 0.000065 10 H 0.004405 -0.012410 -0.000290 0.000554 -0.010497 0.000258 11 H -0.012450 0.004406 -0.000014 0.000341 0.002065 -0.000002 12 C 0.375829 0.352749 -0.000445 -0.004116 -0.014415 0.000065 13 H 0.602109 -0.042575 -0.000014 0.002064 0.000341 -0.000002 14 H -0.042575 0.605947 -0.000290 -0.010504 0.000554 0.000258 15 C -0.000014 -0.000290 4.669087 -0.058169 -0.058172 0.366200 16 C 0.002064 -0.010504 -0.058169 4.923689 0.490186 0.003980 17 C 0.000341 0.000554 -0.058172 0.490186 4.923732 0.003981 18 H -0.000002 0.000258 0.366200 0.003980 0.003981 0.618341 19 H -0.000059 0.000522 0.005649 0.381022 -0.042182 0.000082 20 H 0.000003 -0.000050 0.005648 -0.042180 0.381023 0.000082 21 H 0.000088 -0.001799 0.360630 0.004886 0.004883 -0.072749 22 O 0.000029 0.013073 0.255625 0.230640 -0.039162 -0.035477 23 O -0.000028 0.000123 0.255643 -0.039161 0.230618 -0.035479 19 20 21 22 23 1 C 0.002108 -0.004216 -0.000061 0.000474 0.000581 2 C -0.004215 0.002107 -0.000061 0.000579 0.000474 3 C -0.018632 0.001042 0.000713 -0.010799 -0.000388 4 C 0.001041 -0.018650 0.000713 -0.000389 -0.010802 5 H 0.000020 0.000298 0.000000 0.000001 -0.000014 6 H 0.000298 0.000020 0.000000 -0.000014 0.000001 7 H -0.000379 -0.000034 0.000009 0.000524 -0.000011 8 H -0.000034 -0.000381 0.000009 -0.000011 0.000524 9 C 0.000286 0.000463 0.000522 0.000321 -0.004491 10 H -0.000050 0.000522 -0.001798 0.000123 0.013068 11 H 0.000003 -0.000059 0.000088 -0.000028 0.000029 12 C 0.000461 0.000286 0.000523 -0.004493 0.000320 13 H -0.000059 0.000003 0.000088 0.000029 -0.000028 14 H 0.000522 -0.000050 -0.001799 0.013073 0.000123 15 C 0.005649 0.005648 0.360630 0.255625 0.255643 16 C 0.381022 -0.042180 0.004886 0.230640 -0.039161 17 C -0.042182 0.381023 0.004883 -0.039162 0.230618 18 H 0.000082 0.000082 -0.072749 -0.035477 -0.035479 19 H 0.540709 -0.000192 -0.000393 -0.036733 0.002500 20 H -0.000192 0.540738 -0.000394 0.002500 -0.036735 21 H -0.000393 -0.000394 0.665395 -0.050903 -0.050903 22 O -0.036733 0.002500 -0.050903 8.190579 -0.042474 23 O 0.002500 -0.036735 -0.050903 -0.042474 8.190616 Mulliken charges: 1 1 C -0.110663 2 C -0.110660 3 C -0.149476 4 C -0.149479 5 H 0.115825 6 H 0.115827 7 H 0.122805 8 H 0.122809 9 C -0.285495 10 H 0.146522 11 H 0.146378 12 C -0.285513 13 H 0.146376 14 H 0.146525 15 C 0.199162 16 C 0.074812 17 C 0.074783 18 H 0.150533 19 H 0.168167 20 H 0.168158 21 H 0.140604 22 O -0.473987 23 O -0.474011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005162 2 C 0.005167 3 C -0.026671 4 C -0.026670 9 C 0.007405 12 C 0.007388 15 C 0.490299 16 C 0.242978 17 C 0.242941 22 O -0.473987 23 O -0.474011 Electronic spatial extent (au): = 1462.9375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0002 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0005 XZ= -2.5913 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7870 ZZ= 3.3739 XY= -0.0005 XZ= -2.5913 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3444 YYY= -0.0016 ZZZ= -4.5867 XYY= 4.5873 XXY= 0.0025 XXZ= 2.3255 XZZ= -4.2953 YZZ= 0.0009 YYZ= -4.6289 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4001 YYYY= -454.0308 ZZZZ= -400.8080 XXXY= -0.0062 XXXZ= -25.2341 YYYX= 0.0003 YYYZ= 0.0005 ZZZX= 1.4104 ZZZY= -0.0036 XXYY= -270.3241 XXZZ= -230.4654 YYZZ= -137.0200 XXYZ= 0.0037 YYXZ= -2.4751 ZZXY= 0.0010 N-N= 6.505226253358D+02 E-N=-2.466013815268D+03 KE= 4.958562876953D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RB3LYP|6-31G(d)|C9H12O2|ZL8215|28-N ov-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,-2.1186080422,0.70278 57802,-0.6575554525|C,-2.1181970996,-0.7049698865,-0.6565755091|C,-1.1 757413142,-1.3648315449,0.1174047302|C,-1.1764123855,1.364218644,0.115 4435168|H,-2.6843278759,1.2426103,-1.4144850171|H,-2.683602659,-1.2461 712102,-1.4127597348|H,-1.0730777663,-2.4450258685,0.0240785815|H,-1.0 744475226,2.4443579408,0.0207085496|C,-0.7298126505,0.7798177351,1.440 0642038|H,0.2528919979,1.1847368996,1.7056447618|H,-1.4196050733,1.142 9435557,2.2145872337|C,-0.7293070213,-0.7783401779,1.4411362555|H,-1.4 187199402,-1.1408438202,2.2162930755|H,0.253706892,-1.1822624105,1.707 1102132|C,2.4318416337,0.0011002169,0.3346614456|C,0.7400345373,-0.694 978125,-0.9977062279|C,0.7394773943,0.6942386985,-0.9985919965|H,3.508 4654468,0.0013111906,0.1190534011|H,0.4602095784,-1.3455946163,-1.8094 318285|H,0.4594295962,1.3434913054,-1.8113452465|H,2.264987937,0.00175 49633,1.4205765502|O,1.8235000646,-1.1474985587,-0.2483807652|O,1.8227 202724,1.1484899885,-0.2499127404||Version=EM64W-G09RevD.01|State=1-A| HF=-500.488669|RMSD=8.971e-009|RMSF=1.477e-005|Dipole=0.11143,-0.00010 52,-0.1023587|Quadrupole=-1.045136,-1.3285548,2.3736908,0.0013809,2.04 70858,0.0032998|PG=C01 [X(C9H12O2)]||@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 18 minutes 35.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 14:41:16 2017. 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\exo_TS_ts_6-31G_opt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1186080422,0.7027857802,-0.6575554525 C,0,-2.1181970996,-0.7049698865,-0.6565755091 C,0,-1.1757413142,-1.3648315449,0.1174047302 C,0,-1.1764123855,1.364218644,0.1154435168 H,0,-2.6843278759,1.2426103,-1.4144850171 H,0,-2.683602659,-1.2461712102,-1.4127597348 H,0,-1.0730777663,-2.4450258685,0.0240785815 H,0,-1.0744475226,2.4443579408,0.0207085496 C,0,-0.7298126505,0.7798177351,1.4400642038 H,0,0.2528919979,1.1847368996,1.7056447618 H,0,-1.4196050733,1.1429435557,2.2145872337 C,0,-0.7293070213,-0.7783401779,1.4411362555 H,0,-1.4187199402,-1.1408438202,2.2162930755 H,0,0.253706892,-1.1822624105,1.7071102132 C,0,2.4318416337,0.0011002169,0.3346614456 C,0,0.7400345373,-0.694978125,-0.9977062279 C,0,0.7394773943,0.6942386985,-0.9985919965 H,0,3.5084654468,0.0013111906,0.1190534011 H,0,0.4602095784,-1.3455946163,-1.8094318285 H,0,0.4594295962,1.3434913054,-1.8113452465 H,0,2.264987937,0.0017549633,1.4205765502 O,0,1.8235000646,-1.1474985587,-0.2483807652 O,0,1.8227202724,1.1484899885,-0.2499127404 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.3153 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(10,21) 2.3514 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.3514 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.098 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4245 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4245 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(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4518 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7794 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.2868 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.455 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7789 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.2854 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.2252 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.2477 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 98.9665 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.5333 calculate D2E/DX2 analytically ! ! A11 A(7,3,16) 99.6517 calculate D2E/DX2 analytically ! ! A12 A(12,3,16) 93.7256 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.2236 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.2432 calculate D2E/DX2 analytically ! ! A15 A(1,4,17) 98.9751 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.5312 calculate D2E/DX2 analytically ! ! A17 A(8,4,17) 99.6523 calculate D2E/DX2 analytically ! ! A18 A(9,4,17) 93.7348 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.4984 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.6811 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.7312 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6683 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6632 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2789 calculate D2E/DX2 analytically ! ! A25 A(9,10,21) 123.5197 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.7307 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.6827 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 109.4985 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.2786 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 111.6635 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6672 calculate D2E/DX2 analytically ! ! A32 A(12,14,21) 123.5217 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0597 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.7866 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.7877 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.8868 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.8882 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3902 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 106.8127 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.467 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 106.8872 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1114 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9978 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 114.2801 calculate D2E/DX2 analytically ! ! A45 A(4,17,16) 106.8218 calculate D2E/DX2 analytically ! ! A46 A(4,17,20) 88.4816 calculate D2E/DX2 analytically ! ! A47 A(4,17,23) 106.8897 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1041 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.9932 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 114.2756 calculate D2E/DX2 analytically ! ! A51 A(10,21,14) 60.4384 calculate D2E/DX2 analytically ! ! A52 A(10,21,15) 104.4822 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 104.48 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 106.8825 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 106.8834 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.006 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -166.157 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 166.1632 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 171.6797 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -34.4469 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,17) 65.2489 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.595 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 159.4684 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,17) -100.8358 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -171.6724 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 34.4336 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.2471 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -5.5817 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -159.4757 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,16) 100.8435 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -32.6138 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 88.0019 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -157.5688 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 172.5739 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -66.8104 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 47.6189 calculate D2E/DX2 analytically ! ! D23 D(16,3,12,9) 70.0232 calculate D2E/DX2 analytically ! ! D24 D(16,3,12,13) -169.3611 calculate D2E/DX2 analytically ! ! D25 D(16,3,12,14) -54.9317 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 56.5216 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -71.9735 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) 173.0809 calculate D2E/DX2 analytically ! ! D29 D(7,3,16,17) 178.4065 calculate D2E/DX2 analytically ! ! D30 D(7,3,16,19) 49.9114 calculate D2E/DX2 analytically ! ! D31 D(7,3,16,22) -65.0342 calculate D2E/DX2 analytically ! ! D32 D(12,3,16,17) -64.8996 calculate D2E/DX2 analytically ! ! D33 D(12,3,16,19) 166.6053 calculate D2E/DX2 analytically ! ! D34 D(12,3,16,22) 51.6597 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 157.5865 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -87.9837 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 32.6315 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -47.621 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 66.8088 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -172.5759 calculate D2E/DX2 analytically ! ! D41 D(17,4,9,10) 54.9347 calculate D2E/DX2 analytically ! ! D42 D(17,4,9,11) 169.3645 calculate D2E/DX2 analytically ! ! D43 D(17,4,9,12) -70.0203 calculate D2E/DX2 analytically ! ! D44 D(1,4,17,16) -56.5236 calculate D2E/DX2 analytically ! ! D45 D(1,4,17,20) 71.9709 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,23) -173.0832 calculate D2E/DX2 analytically ! ! D47 D(8,4,17,16) -178.4096 calculate D2E/DX2 analytically ! ! D48 D(8,4,17,20) -49.9151 calculate D2E/DX2 analytically ! ! D49 D(8,4,17,23) 65.0308 calculate D2E/DX2 analytically ! ! D50 D(9,4,17,16) 64.8965 calculate D2E/DX2 analytically ! ! D51 D(9,4,17,20) -166.6089 calculate D2E/DX2 analytically ! ! D52 D(9,4,17,23) -51.6631 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,21) -101.4465 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) 142.8351 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,21) 24.1248 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) -0.0094 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -119.707 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 123.7564 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -123.7754 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.5271 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0095 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 119.6867 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0109 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.5475 calculate D2E/DX2 analytically ! ! D65 D(9,10,21,14) -26.0732 calculate D2E/DX2 analytically ! ! D66 D(9,10,21,15) 72.5768 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,21) 101.4609 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,21) -24.11 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,21) -142.8194 calculate D2E/DX2 analytically ! ! D70 D(12,14,21,10) 26.0666 calculate D2E/DX2 analytically ! ! D71 D(12,14,21,15) -72.5871 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,10) 148.6807 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.6783 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,10) -90.3003 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) -27.6594 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,10) 27.6594 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) 90.3004 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -128.3524 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 110.4646 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) -9.0325 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 128.3552 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -110.4601 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) 9.0362 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,4) 0.0006 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) -101.1844 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,23) 115.1547 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,4) 101.1619 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0231 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) -143.684 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,4) -115.1483 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) 143.6667 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) 0.0059 calculate D2E/DX2 analytically ! ! D93 D(3,16,22,15) -109.4625 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) 5.6381 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) 154.4369 calculate D2E/DX2 analytically ! ! D96 D(4,17,23,15) 109.4627 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) -5.6476 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) -154.4203 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118608 0.702786 -0.657555 2 6 0 -2.118197 -0.704970 -0.656576 3 6 0 -1.175741 -1.364832 0.117405 4 6 0 -1.176412 1.364219 0.115444 5 1 0 -2.684328 1.242610 -1.414485 6 1 0 -2.683603 -1.246171 -1.412760 7 1 0 -1.073078 -2.445026 0.024079 8 1 0 -1.074448 2.444358 0.020709 9 6 0 -0.729813 0.779818 1.440064 10 1 0 0.252892 1.184737 1.705645 11 1 0 -1.419605 1.142944 2.214587 12 6 0 -0.729307 -0.778340 1.441136 13 1 0 -1.418720 -1.140844 2.216293 14 1 0 0.253707 -1.182262 1.707110 15 6 0 2.431842 0.001100 0.334661 16 6 0 0.740035 -0.694978 -0.997706 17 6 0 0.739477 0.694239 -0.998592 18 1 0 3.508465 0.001311 0.119053 19 1 0 0.460210 -1.345595 -1.809432 20 1 0 0.459430 1.343491 -1.811345 21 1 0 2.264988 0.001755 1.420577 22 8 0 1.823500 -1.147499 -0.248381 23 8 0 1.822720 1.148490 -0.249913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400959 1.386609 0.000000 4 C 1.386634 2.400940 2.729051 0.000000 5 H 1.088298 2.165179 3.379537 2.151576 0.000000 6 H 2.165176 1.088300 2.151541 3.379521 2.488782 7 H 3.386219 2.140878 1.089068 3.811741 4.273670 8 H 2.140885 3.386206 3.811763 1.089070 2.468946 9 C 2.516882 2.920292 2.558867 1.515122 3.490381 10 H 3.382455 3.843584 3.326229 2.145662 4.285536 11 H 2.988569 3.485167 3.278198 2.124738 3.844427 12 C 2.920342 2.516902 1.515104 2.558891 4.007608 13 H 3.485372 2.988750 2.124745 3.278356 4.523844 14 H 3.843557 3.382417 2.145651 3.326140 4.925080 15 C 4.709931 4.709983 3.863628 3.863372 5.547617 16 C 3.200201 2.878534 2.315680 3.025254 3.956540 17 C 2.878373 3.200166 3.025439 2.315293 3.492295 18 H 5.723560 5.723615 4.879359 4.879099 6.499481 19 H 3.488980 2.896145 2.527727 3.704965 4.091809 20 H 2.896207 3.489104 3.705249 2.527632 3.170313 21 H 4.901631 4.901666 3.924848 3.924655 5.837210 22 O 4.373922 3.987409 3.029271 3.929449 5.233826 23 O 3.987342 4.373959 3.929692 3.028997 4.656025 6 7 8 9 10 6 H 0.000000 7 H 2.468916 0.000000 8 H 4.273666 4.889385 0.000000 9 C 4.007559 3.538709 2.214506 0.000000 10 H 4.925115 4.214385 2.487466 1.095537 0.000000 11 H 4.523627 4.218049 2.574086 1.098890 1.748718 12 C 3.490395 2.214514 3.538717 1.558158 2.210962 13 H 3.844613 2.574134 4.218150 2.183132 2.909188 14 H 4.285494 2.487474 4.214299 2.210969 2.367000 15 C 5.547697 4.285377 4.285107 3.438659 2.833445 16 C 3.492474 2.719207 3.766291 3.205963 3.328475 17 C 3.956539 3.766456 2.718863 2.848365 2.791102 18 H 6.499567 5.194624 5.194347 4.507121 3.810056 19 H 3.170298 2.630870 4.479769 4.061127 4.336049 20 H 4.091928 4.479980 2.630800 3.507661 3.526624 21 H 5.837265 4.368023 4.367811 3.094284 2.351434 22 O 4.656124 3.185589 4.622980 3.617292 3.424083 23 O 5.233886 4.623210 3.185293 3.083402 2.507963 11 12 13 14 15 11 H 0.000000 12 C 2.183133 0.000000 13 H 2.283788 1.098894 0.000000 14 H 2.909311 1.095542 1.748712 0.000000 15 C 4.435264 3.438702 4.435245 2.833414 0.000000 16 C 4.284954 2.848485 3.897282 2.791056 2.263170 17 C 3.897114 3.205946 4.284954 3.328371 2.263206 18 H 5.475442 4.507158 5.475408 3.810016 1.098001 19 H 5.091096 3.507552 4.447332 3.526385 3.209058 20 H 4.447373 4.061268 5.091290 4.336045 3.209014 21 H 3.938146 3.094313 3.938071 2.351436 1.098659 22 O 4.672266 3.083435 4.072671 2.507868 1.424534 23 O 4.072648 3.617342 4.672275 3.424054 1.424521 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 3.065319 3.065383 0.000000 19 H 1.077266 2.212775 3.850334 0.000000 20 H 2.212714 1.077276 3.850261 2.689087 0.000000 21 H 2.942620 2.942634 1.800055 3.937706 3.937717 22 O 1.392897 2.264932 2.072168 2.081990 3.241693 23 O 2.264901 1.392939 2.072171 3.241758 2.081984 21 22 23 21 H 0.000000 22 O 2.073913 0.000000 23 O 2.073918 2.295989 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 2.109511 -0.704071 -0.726721 2 6 0 2.109614 0.703685 -0.726906 3 6 0 1.194151 1.364533 0.078014 4 6 0 1.193825 -1.364518 0.078314 5 1 0 2.649073 -1.244728 -1.501934 6 1 0 2.649255 1.244054 -1.502267 7 1 0 1.088753 2.444688 -0.012684 8 1 0 1.088341 -2.444697 -0.012008 9 6 0 0.792567 -0.778860 1.416818 10 1 0 -0.180711 -1.183198 1.715884 11 1 0 1.508085 -1.141602 2.167825 12 6 0 0.792630 0.779298 1.416603 13 1 0 1.508037 1.142186 2.167650 14 1 0 -0.180669 1.183802 1.715396 15 6 0 -2.404463 0.000112 0.418534 16 6 0 -0.758539 0.694467 -0.970979 17 6 0 -0.758486 -0.694750 -0.970721 18 1 0 -3.487775 0.000121 0.239532 19 1 0 -0.506159 1.344311 -1.792264 20 1 0 -0.506361 -1.344776 -1.791954 21 1 0 -2.200908 0.000291 1.498171 22 8 0 -1.815836 1.148005 -0.185749 23 8 0 -1.815892 -1.147984 -0.185385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100522 1.0126939 0.9486283 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 650.5226253358 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\exo_TS_ts_6-31G_opt1.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) = -500.488668967 A.U. after 2 cycles NFock= 2 Conv=0.83D-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 8.75D+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 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.70D-13 9.46D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 409 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 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44804 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37022 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906334 0.509960 -0.043955 0.553339 0.367133 -0.051751 2 C 0.509960 4.906215 0.553402 -0.043945 -0.051747 0.367130 3 C -0.043955 0.553402 4.999267 -0.022705 0.006076 -0.052127 4 C 0.553339 -0.043945 -0.022705 4.999316 -0.052127 0.006076 5 H 0.367133 -0.051747 0.006076 -0.052127 0.624214 -0.007408 6 H -0.051751 0.367130 -0.052127 0.006076 -0.007408 0.624219 7 H 0.007379 -0.042415 0.361916 0.000137 -0.000145 -0.007994 8 H -0.042416 0.007379 0.000137 0.361914 -0.007993 -0.000145 9 C -0.023521 -0.031230 -0.033028 0.374476 0.005698 -0.000156 10 H 0.003495 0.001073 0.001389 -0.033808 -0.000199 0.000017 11 H -0.005868 0.001689 0.002383 -0.039439 -0.000050 -0.000001 12 C -0.031229 -0.023527 0.374490 -0.033026 -0.000155 0.005698 13 H 0.001688 -0.005865 -0.039441 0.002385 -0.000001 -0.000050 14 H 0.001073 0.003493 -0.033807 0.001388 0.000017 -0.000199 15 C -0.000126 -0.000126 0.000261 0.000261 0.000000 0.000000 16 C -0.022843 -0.016883 0.109678 -0.006326 -0.000074 0.000632 17 C -0.016921 -0.022834 -0.006323 0.109723 0.000631 -0.000074 18 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 19 H 0.002108 -0.004215 -0.018632 0.001041 0.000020 0.000298 20 H -0.004216 0.002107 0.001042 -0.018650 0.000298 0.000020 21 H -0.000061 -0.000061 0.000713 0.000713 0.000000 0.000000 22 O 0.000474 0.000579 -0.010799 -0.000389 0.000001 -0.000014 23 O 0.000581 0.000474 -0.000388 -0.010802 -0.000014 0.000001 7 8 9 10 11 12 1 C 0.007379 -0.042416 -0.023521 0.003495 -0.005868 -0.031229 2 C -0.042415 0.007379 -0.031230 0.001073 0.001689 -0.023527 3 C 0.361916 0.000137 -0.033028 0.001389 0.002383 0.374490 4 C 0.000137 0.361914 0.374476 -0.033808 -0.039439 -0.033026 5 H -0.000145 -0.007993 0.005698 -0.000199 -0.000050 -0.000155 6 H -0.007994 -0.000145 -0.000156 0.000017 -0.000001 0.005698 7 H 0.613630 -0.000004 0.005215 -0.000156 -0.000112 -0.051198 8 H -0.000004 0.613631 -0.051197 -0.000666 -0.000656 0.005215 9 C 0.005215 -0.051197 5.060553 0.352753 0.375825 0.333676 10 H -0.000156 -0.000666 0.352753 0.605939 -0.042571 -0.027674 11 H -0.000112 -0.000656 0.375825 -0.042571 0.602104 -0.034061 12 C -0.051198 0.005215 0.333676 -0.027674 -0.034061 5.060542 13 H -0.000656 -0.000112 -0.034065 0.004405 -0.012450 0.375829 14 H -0.000666 -0.000156 -0.027673 -0.012410 0.004406 0.352749 15 C -0.000038 -0.000038 -0.000444 -0.000290 -0.000014 -0.000445 16 C -0.008904 0.001101 -0.014423 0.000554 0.000341 -0.004116 17 C 0.001099 -0.008910 -0.004131 -0.010497 0.002065 -0.014415 18 H 0.000000 0.000000 0.000065 0.000258 -0.000002 0.000065 19 H -0.000379 -0.000034 0.000286 -0.000050 0.000003 0.000461 20 H -0.000034 -0.000381 0.000463 0.000522 -0.000059 0.000286 21 H 0.000009 0.000009 0.000522 -0.001798 0.000088 0.000523 22 O 0.000524 -0.000011 0.000321 0.000123 -0.000028 -0.004493 23 O -0.000011 0.000524 -0.004491 0.013068 0.000029 0.000320 13 14 15 16 17 18 1 C 0.001688 0.001073 -0.000126 -0.022843 -0.016921 0.000006 2 C -0.005865 0.003493 -0.000126 -0.016883 -0.022834 0.000006 3 C -0.039441 -0.033807 0.000261 0.109678 -0.006323 -0.000074 4 C 0.002385 0.001388 0.000261 -0.006326 0.109723 -0.000074 5 H -0.000001 0.000017 0.000000 -0.000074 0.000631 0.000000 6 H -0.000050 -0.000199 0.000000 0.000632 -0.000074 0.000000 7 H -0.000656 -0.000666 -0.000038 -0.008904 0.001099 0.000000 8 H -0.000112 -0.000156 -0.000038 0.001101 -0.008910 0.000000 9 C -0.034065 -0.027673 -0.000444 -0.014423 -0.004131 0.000065 10 H 0.004405 -0.012410 -0.000290 0.000554 -0.010497 0.000258 11 H -0.012450 0.004406 -0.000014 0.000341 0.002065 -0.000002 12 C 0.375829 0.352749 -0.000445 -0.004116 -0.014415 0.000065 13 H 0.602109 -0.042575 -0.000014 0.002064 0.000341 -0.000002 14 H -0.042575 0.605947 -0.000290 -0.010504 0.000554 0.000259 15 C -0.000014 -0.000290 4.669088 -0.058169 -0.058172 0.366200 16 C 0.002064 -0.010504 -0.058169 4.923689 0.490186 0.003980 17 C 0.000341 0.000554 -0.058172 0.490186 4.923734 0.003981 18 H -0.000002 0.000259 0.366200 0.003980 0.003981 0.618341 19 H -0.000059 0.000522 0.005649 0.381022 -0.042182 0.000082 20 H 0.000003 -0.000050 0.005648 -0.042180 0.381023 0.000082 21 H 0.000088 -0.001799 0.360630 0.004886 0.004883 -0.072749 22 O 0.000029 0.013073 0.255625 0.230640 -0.039162 -0.035477 23 O -0.000028 0.000123 0.255643 -0.039161 0.230617 -0.035479 19 20 21 22 23 1 C 0.002108 -0.004216 -0.000061 0.000474 0.000581 2 C -0.004215 0.002107 -0.000061 0.000579 0.000474 3 C -0.018632 0.001042 0.000713 -0.010799 -0.000388 4 C 0.001041 -0.018650 0.000713 -0.000389 -0.010802 5 H 0.000020 0.000298 0.000000 0.000001 -0.000014 6 H 0.000298 0.000020 0.000000 -0.000014 0.000001 7 H -0.000379 -0.000034 0.000009 0.000524 -0.000011 8 H -0.000034 -0.000381 0.000009 -0.000011 0.000524 9 C 0.000286 0.000463 0.000522 0.000321 -0.004491 10 H -0.000050 0.000522 -0.001798 0.000123 0.013068 11 H 0.000003 -0.000059 0.000088 -0.000028 0.000029 12 C 0.000461 0.000286 0.000523 -0.004493 0.000320 13 H -0.000059 0.000003 0.000088 0.000029 -0.000028 14 H 0.000522 -0.000050 -0.001799 0.013073 0.000123 15 C 0.005649 0.005648 0.360630 0.255625 0.255643 16 C 0.381022 -0.042180 0.004886 0.230640 -0.039161 17 C -0.042182 0.381023 0.004883 -0.039162 0.230617 18 H 0.000082 0.000082 -0.072749 -0.035477 -0.035479 19 H 0.540709 -0.000192 -0.000393 -0.036733 0.002500 20 H -0.000192 0.540738 -0.000394 0.002500 -0.036735 21 H -0.000393 -0.000394 0.665395 -0.050903 -0.050903 22 O -0.036733 0.002500 -0.050903 8.190578 -0.042474 23 O 0.002500 -0.036735 -0.050903 -0.042474 8.190616 Mulliken charges: 1 1 C -0.110663 2 C -0.110660 3 C -0.149476 4 C -0.149480 5 H 0.115825 6 H 0.115827 7 H 0.122805 8 H 0.122809 9 C -0.285495 10 H 0.146522 11 H 0.146378 12 C -0.285513 13 H 0.146376 14 H 0.146525 15 C 0.199162 16 C 0.074812 17 C 0.074782 18 H 0.150533 19 H 0.168167 20 H 0.168158 21 H 0.140604 22 O -0.473987 23 O -0.474011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005163 2 C 0.005167 3 C -0.026671 4 C -0.026671 9 C 0.007405 12 C 0.007388 15 C 0.490299 16 C 0.242979 17 C 0.242940 22 O -0.473987 23 O -0.474011 APT charges: 1 1 C -0.099288 2 C -0.099095 3 C 0.123457 4 C 0.123584 5 H 0.001916 6 H 0.001907 7 H -0.027098 8 H -0.027095 9 C 0.068952 10 H -0.021303 11 H -0.041899 12 C 0.068951 13 H -0.041903 14 H -0.021300 15 C 0.788442 16 C 0.345839 17 C 0.345720 18 H -0.078393 19 H 0.008135 20 H 0.008112 21 H -0.070682 22 O -0.678537 23 O -0.678423 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097372 2 C -0.097187 3 C 0.096359 4 C 0.096489 9 C 0.005750 12 C 0.005748 15 C 0.639367 16 C 0.353974 17 C 0.353832 22 O -0.678537 23 O -0.678423 Electronic spatial extent (au): = 1462.9375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0002 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0977 XY= -0.0005 XZ= -2.5913 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7870 ZZ= 3.3739 XY= -0.0005 XZ= -2.5913 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3444 YYY= -0.0016 ZZZ= -4.5867 XYY= 4.5873 XXY= 0.0025 XXZ= 2.3255 XZZ= -4.2953 YZZ= 0.0009 YYZ= -4.6289 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4000 YYYY= -454.0308 ZZZZ= -400.8080 XXXY= -0.0062 XXXZ= -25.2341 YYYX= 0.0003 YYYZ= 0.0005 ZZZX= 1.4104 ZZZY= -0.0036 XXYY= -270.3241 XXZZ= -230.4654 YYZZ= -137.0200 XXYZ= 0.0037 YYXZ= -2.4751 ZZXY= 0.0010 N-N= 6.505226253358D+02 E-N=-2.466013819793D+03 KE= 4.958562883602D+02 Exact polarizability: 121.195 -0.002 96.577 -6.400 0.001 86.091 Approx polarizability: 204.024 -0.010 180.115 -8.212 -0.002 127.239 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 --- -528.9568 -6.1537 0.0003 0.0004 0.0009 2.3677 Low frequencies --- 12.7586 98.5141 123.2466 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5919756 5.1139850 9.0109859 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 -- -528.9568 98.5084 123.2423 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0877 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 2 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 3 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 4 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 5 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 6 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 7 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 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 0.11 -0.07 0.10 -0.02 0.05 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 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 14 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 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 -0.18 0.00 0.11 0.00 0.63 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 -0.30 0.00 0.67 0.00 0.06 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 -- 135.1224 172.9555 199.8723 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0264 0.4462 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 2 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 3 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 4 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 5 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 6 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 7 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 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 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 14 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 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 -0.06 0.00 -0.17 0.00 -0.27 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 0.21 0.00 -0.30 0.00 -0.13 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 -- 244.3129 278.3907 369.6460 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2448 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 4 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 5 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 6 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 7 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 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 0.01 -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 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 14 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 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 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 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 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 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 -- 507.8304 539.4906 592.9269 Red. masses -- 4.7183 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8417 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 -0.20 0.21 -0.14 0.00 0.04 0.06 0.16 2 6 0.14 -0.04 0.20 -0.21 -0.14 0.00 -0.04 0.07 -0.16 3 6 -0.11 -0.05 -0.02 -0.02 -0.03 0.14 0.10 0.04 -0.01 4 6 0.11 -0.05 0.02 0.02 -0.03 -0.14 -0.11 0.03 0.01 5 1 -0.31 0.03 -0.37 0.45 -0.05 0.11 0.18 -0.04 0.33 6 1 0.31 0.03 0.37 -0.45 -0.05 -0.11 -0.18 -0.04 -0.33 7 1 0.03 -0.03 -0.06 0.01 -0.05 -0.10 -0.05 0.02 0.02 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 0.10 0.10 -0.06 -0.09 0.09 0.25 -0.17 -0.03 0.11 14 1 0.02 0.10 0.17 -0.08 0.09 0.12 -0.05 -0.08 -0.25 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 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 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 -0.23 0.04 -0.23 21 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 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 -- 595.6486 707.4191 745.6961 Red. masses -- 5.4320 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6183 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 2 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 3 6 -0.02 0.31 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 4 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 5 1 -0.03 0.21 0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 6 1 -0.03 -0.21 0.08 0.31 0.03 0.24 0.27 0.07 0.22 7 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 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 0.14 -0.11 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 14 1 0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 0.04 0.07 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 0.08 0.01 -0.02 -0.03 -0.09 -0.02 0.09 18 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 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 0.15 -0.26 0.06 -0.19 0.14 0.22 -0.04 21 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 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 -- 782.9362 811.9936 834.9594 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7147 0.0035 19.2609 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 2 6 0.03 0.00 0.03 0.10 0.04 0.02 -0.06 -0.01 0.00 3 6 0.02 0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 4 6 0.02 -0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 5 1 -0.22 0.09 -0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 6 1 -0.22 -0.09 -0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 7 1 -0.06 0.03 -0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 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 0.02 -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 -0.15 0.12 0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 14 1 -0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 0.01 0.05 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 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 19 1 -0.37 -0.21 -0.32 0.18 0.05 0.21 0.36 0.21 0.42 20 1 -0.36 0.21 -0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 21 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 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 -- 840.1822 855.6424 875.7949 Red. masses -- 2.2423 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2021 20.3058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 2 6 -0.05 -0.01 0.05 0.01 -0.01 0.04 0.04 0.02 0.03 3 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 5 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 6 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 7 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 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 -0.04 0.06 -0.08 -0.02 0.01 0.01 10 1 -0.08 0.41 -0.35 0.13 -0.17 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 -0.04 -0.06 -0.08 0.02 0.01 -0.01 13 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 14 1 -0.08 -0.41 -0.35 0.13 0.17 0.17 0.01 0.04 -0.05 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 0.01 -0.01 0.00 0.00 0.00 0.16 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 0.00 0.00 0.00 0.00 0.00 0.09 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 -- 924.8137 948.4762 961.8778 Red. masses -- 2.2220 3.1704 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6386 48.5530 1.5845 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 2 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 3 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 4 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 5 1 0.22 0.24 -0.07 0.22 0.04 0.11 -0.25 0.10 -0.20 6 1 -0.22 0.24 0.07 -0.22 0.04 -0.11 -0.24 -0.10 -0.19 7 1 0.05 -0.11 0.25 0.05 -0.02 0.08 0.50 0.07 0.15 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 -0.01 -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 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 14 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 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 -0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 19 1 -0.01 -0.11 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 20 1 0.01 -0.11 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 21 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 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 -- 962.4819 1006.9255 1012.1110 Red. masses -- 1.7850 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8697 19.5936 7.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 -0.06 -0.05 2 6 0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 -0.06 0.05 3 6 -0.01 0.10 -0.02 -0.02 -0.03 -0.04 0.05 0.09 0.04 4 6 0.01 0.10 0.02 -0.02 0.03 -0.04 -0.05 0.09 -0.04 5 1 0.51 -0.13 0.33 -0.09 0.01 -0.04 -0.15 0.02 -0.27 6 1 -0.52 -0.13 -0.33 -0.09 -0.01 -0.04 0.15 0.02 0.27 7 1 0.14 0.11 -0.01 0.23 0.01 0.03 -0.49 0.00 -0.33 8 1 -0.13 0.11 0.01 0.23 -0.01 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 0.06 -0.07 -0.12 -0.04 0.12 0.00 0.01 -0.05 -0.06 14 1 0.02 -0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 -0.05 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 -0.06 0.00 0.27 0.00 -0.26 0.00 0.02 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 -0.03 0.00 0.26 0.00 -0.27 0.00 0.00 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 -- 1022.2489 1053.6149 1071.0822 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1591 5.9490 97.2745 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 -0.01 0.03 0.00 2 6 0.11 0.11 -0.07 0.03 0.02 -0.06 -0.01 -0.03 0.00 3 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 0.03 0.00 0.04 4 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 0.03 0.00 0.04 5 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 0.05 0.08 0.01 6 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 0.05 -0.08 0.01 7 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 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 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 -0.12 0.05 14 1 -0.05 -0.32 0.23 0.02 0.13 0.44 0.03 0.10 -0.06 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 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 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 0.01 0.00 -0.02 0.00 -0.05 0.00 0.09 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 -- 1095.2411 1111.4625 1158.0965 Red. masses -- 3.1509 1.7231 1.4830 Frc consts -- 2.2269 1.2541 1.1719 IR Inten -- 0.6333 0.6261 6.9877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.04 0.10 0.03 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 0.02 0.04 0.00 -0.06 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 0.01 0.01 0.02 0.13 0.47 -0.10 0.01 0.02 -0.01 6 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 0.01 -0.02 -0.01 7 1 -0.04 -0.03 -0.01 0.10 -0.03 -0.31 -0.02 0.00 0.02 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 0.05 -0.01 -0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 14 1 0.01 0.05 0.09 -0.01 -0.16 0.12 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 0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 19 1 -0.58 -0.12 -0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 20 1 0.59 -0.12 0.04 0.03 0.03 0.00 -0.02 -0.01 0.01 21 1 0.00 0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 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 -- 1184.5124 1184.7504 1206.1408 Red. masses -- 1.1413 1.1724 1.8394 Frc consts -- 0.9435 0.9696 1.5766 IR Inten -- 47.1116 0.0624 208.1129 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 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 -0.02 0.00 0.01 -0.04 0.04 0.05 0.01 -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 0.39 -0.16 -0.16 -0.34 0.14 0.10 0.23 -0.09 6 1 0.17 -0.36 -0.15 0.17 -0.37 -0.15 0.10 -0.23 -0.09 7 1 -0.17 0.02 0.35 -0.30 0.05 0.47 -0.10 0.00 0.18 8 1 -0.19 -0.02 0.38 0.29 0.05 -0.44 -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 -0.29 -0.19 -0.01 0.05 0.03 -0.02 0.01 0.02 11 1 -0.02 0.02 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 -0.02 -0.03 0.05 0.00 0.10 -0.04 0.07 0.27 -0.20 14 1 0.06 0.28 -0.19 0.01 0.07 -0.05 -0.02 -0.01 0.02 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 -0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 -0.09 19 1 0.00 0.03 0.05 0.00 0.01 0.01 0.31 -0.31 -0.18 20 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 0.31 -0.18 21 1 0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 -0.03 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 -- 1207.9829 1236.3023 1298.8932 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0852 IR Inten -- 0.0160 22.1238 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 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 -0.04 0.01 -0.02 0.02 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 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 7 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 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 -0.10 -0.41 0.33 0.04 0.51 -0.21 14 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 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 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 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 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 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 -- 1307.2527 1318.6892 1371.3458 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0283 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 0.05 0.02 0.04 -0.02 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 0.02 -0.10 -0.02 0.01 0.03 4 6 0.00 0.00 0.00 0.05 -0.02 -0.10 0.02 0.01 -0.03 5 1 0.01 0.01 0.00 -0.09 -0.14 0.09 -0.11 -0.24 0.09 6 1 -0.01 0.01 0.00 -0.09 0.14 0.09 0.11 -0.24 -0.09 7 1 0.00 0.00 0.00 -0.02 0.02 -0.02 0.17 0.01 -0.28 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 0.05 -0.03 0.07 0.23 -0.17 0.08 0.24 -0.19 14 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 0.06 0.36 -0.27 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 -0.25 0.00 0.01 0.00 -0.03 0.00 0.03 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 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 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 -- 1403.4337 1453.8152 1464.4734 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0208 4.2183 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.03 0.06 -0.03 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 -0.04 -0.04 0.09 -0.02 0.05 0.08 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 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 6 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 7 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 0.01 0.00 0.00 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 -0.07 -0.16 0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 14 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 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 0.64 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 0.70 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 -- 1482.7935 1521.1307 1540.2694 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0697 1.3316 6.2179 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 2 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 3 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 4 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 5 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 6 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 7 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 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 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 14 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 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 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 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 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 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 -- 1559.5596 1583.0271 1601.6582 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0920 7.1361 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.15 0.12 -0.16 2 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 0.16 3 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 4 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 5 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 6 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 7 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 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 0.09 -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 0.28 -0.09 -0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 14 1 -0.14 -0.07 -0.37 0.03 0.04 0.03 0.04 0.01 0.23 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 0.00 0.00 0.04 -0.09 0.00 0.68 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 -0.03 0.00 0.00 -0.70 0.00 0.12 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 -- 3017.3636 3020.9985 3036.2968 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5676 106.8209 72.4643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 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 0.46 0.22 0.47 0.02 0.01 0.01 0.45 0.21 0.45 14 1 -0.12 0.04 0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 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 0.52 0.00 0.12 -0.01 0.00 0.00 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 -0.19 0.00 -0.82 0.01 0.00 0.05 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 -- 3061.2336 3069.1606 3087.4349 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3321 7.6705 35.9461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 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 0.24 -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 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 14 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 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 0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 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 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 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 -- 3153.4978 3159.2629 3171.8908 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9094 5.8048 49.5667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 2 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 5 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 6 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 7 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 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 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 14 1 -0.02 0.01 0.01 -0.03 0.01 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 -- 3185.8105 3290.8778 3307.6186 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7640 0.0867 1.5908 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 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 -0.32 0.32 0.45 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 0.03 -0.30 0.02 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 -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 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 -0.18 -0.43 0.53 0.18 0.44 -0.53 20 1 0.00 0.00 0.00 0.18 -0.43 -0.53 0.17 -0.43 -0.52 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 ------------------- - 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 -- 944.864871782.119151902.47456 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00004 Z 0.01598 -0.00004 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): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.4 (Joules/Mol) 121.69727 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.84 287.57 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.64 1383.93 1384.80 1448.74 1456.20 1470.79 1515.91 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.54 4368.55 4404.43 4415.83 4442.12 4537.17 4545.47 4563.64 4583.66 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 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 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 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 0.431445D-73 -73.365075 -168.929327 Total V=0 0.691095D+16 15.839538 36.471884 Vib (Bot) 0.913455D-87 -87.039313 -200.415424 Vib (Bot) 1 0.208395D+01 0.318887 0.734264 Vib (Bot) 2 0.165692D+01 0.219300 0.504958 Vib (Bot) 3 0.150677D+01 0.178048 0.409970 Vib (Bot) 4 0.116406D+01 0.065974 0.151912 Vib (Bot) 5 0.997662D+00 -0.001017 -0.002341 Vib (Bot) 6 0.800992D+00 -0.096372 -0.221905 Vib (Bot) 7 0.691204D+00 -0.160394 -0.369321 Vib (Bot) 8 0.492642D+00 -0.307469 -0.707973 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135125 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224800 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371740 Vib (Bot) 12 0.251806D+00 -0.598935 -1.379098 Vib (V=0) 0.146319D+03 2.165300 4.985787 Vib (V=0) 1 0.264309D+01 0.422112 0.971949 Vib (V=0) 2 0.223071D+01 0.348444 0.802322 Vib (V=0) 3 0.208757D+01 0.319640 0.735999 Vib (V=0) 4 0.176690D+01 0.247211 0.569225 Vib (V=0) 5 0.161594D+01 0.208426 0.479919 Vib (V=0) 6 0.144424D+01 0.159639 0.367583 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079877 0.183923 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640706D+06 5.806659 13.370327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003224 -0.000011037 -0.000002630 2 6 -0.000007269 0.000012672 -0.000004931 3 6 0.000019081 0.000007401 -0.000004056 4 6 0.000006492 -0.000010776 -0.000000515 5 1 0.000000381 -0.000000711 -0.000001258 6 1 -0.000000113 0.000001063 -0.000000728 7 1 -0.000004434 -0.000000702 -0.000002704 8 1 -0.000000951 0.000000057 -0.000004896 9 6 -0.000006892 0.000006432 0.000009911 10 1 0.000010349 0.000005488 -0.000008632 11 1 0.000003436 -0.000001222 0.000001361 12 6 -0.000007107 -0.000005424 0.000014244 13 1 0.000003667 0.000001530 0.000000997 14 1 0.000008433 -0.000005127 -0.000010109 15 6 -0.000045996 0.000000717 -0.000040054 16 6 -0.000011919 -0.000031995 0.000018204 17 6 0.000006310 0.000030170 0.000012193 18 1 -0.000001077 0.000000716 -0.000003398 19 1 0.000005061 -0.000001861 -0.000003858 20 1 0.000000469 0.000002068 0.000000303 21 1 -0.000010201 -0.000000091 -0.000004043 22 8 0.000016500 0.000053250 0.000016632 23 8 0.000012557 -0.000052616 0.000017967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053250 RMS 0.000014780 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045174 RMS 0.000006218 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41327 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R11 R8 D91 D89 D98 1 0.56548 0.56529 0.16958 -0.16957 -0.14497 D95 D85 D87 R23 D6 1 0.14494 0.11838 -0.11837 -0.11437 0.11053 Angle between quadratic step and forces= 81.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027334 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62036 0.00000 0.00000 -0.00006 -0.00006 2.62029 R3 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62031 0.00001 0.00000 -0.00002 -0.00002 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86313 0.00000 0.00000 0.00003 0.00003 2.86316 R8 4.37600 -0.00001 0.00000 -0.00009 -0.00009 4.37591 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37527 -0.00001 0.00000 0.00062 0.00062 4.37589 R12 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R13 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R14 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R15 4.44357 -0.00001 0.00000 -0.00241 -0.00241 4.44115 R16 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R17 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R18 4.44357 0.00000 0.00000 -0.00241 -0.00241 4.44116 R19 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R20 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R21 2.69198 -0.00004 0.00000 -0.00018 -0.00018 2.69179 R22 2.69195 -0.00005 0.00000 -0.00016 -0.00016 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03574 0.00000 0.00000 0.00001 0.00001 2.03574 R25 2.63219 -0.00001 0.00000 0.00001 0.00001 2.63220 R26 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03574 R27 2.63227 -0.00002 0.00000 -0.00007 -0.00007 2.63220 A1 2.06737 0.00000 0.00000 0.00004 0.00004 2.06741 A2 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09940 0.00000 0.00000 -0.00002 -0.00002 2.09938 A4 2.06743 0.00000 0.00000 -0.00002 -0.00002 2.06741 A5 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A6 2.09938 0.00000 0.00000 0.00001 0.00001 2.09938 A7 2.08087 0.00000 0.00000 -0.00006 -0.00006 2.08081 A8 2.09872 0.00000 0.00000 0.00006 0.00006 2.09878 A9 1.72729 0.00000 0.00000 0.00004 0.00004 1.72733 A10 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A11 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A12 1.63582 0.00000 0.00000 -0.00004 -0.00004 1.63578 A13 2.08084 0.00000 0.00000 -0.00003 -0.00003 2.08081 A14 2.09864 0.00000 0.00000 0.00014 0.00014 2.09878 A15 1.72744 0.00000 0.00000 -0.00010 -0.00010 1.72734 A16 2.01640 0.00000 0.00000 0.00004 0.00004 2.01644 A17 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A18 1.63598 0.00000 0.00000 -0.00019 -0.00019 1.63579 A19 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A20 1.87939 0.00000 0.00000 0.00008 0.00008 1.87947 A21 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A22 1.84426 0.00000 0.00000 0.00001 0.00001 1.84427 A23 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A24 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A25 2.15583 -0.00001 0.00000 -0.00015 -0.00015 2.15568 A26 1.96752 0.00000 0.00000 -0.00001 0.00000 1.96752 A27 1.87942 0.00000 0.00000 0.00005 0.00005 1.87947 A28 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A29 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A30 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A31 1.84424 0.00000 0.00000 0.00003 0.00003 1.84427 A32 2.15586 -0.00001 0.00000 -0.00018 -0.00018 2.15568 A33 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A35 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A36 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A37 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A38 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A39 1.86423 0.00000 0.00000 0.00006 0.00006 1.86429 A40 1.54404 0.00000 0.00000 0.00009 0.00009 1.54413 A41 1.86553 0.00001 0.00000 0.00004 0.00004 1.86557 A42 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A43 1.90237 -0.00001 0.00000 -0.00009 -0.00009 1.90228 A44 1.99456 0.00000 0.00000 -0.00004 -0.00004 1.99452 A45 1.86439 0.00000 0.00000 -0.00010 -0.00010 1.86430 A46 1.54430 0.00000 0.00000 -0.00016 -0.00016 1.54414 A47 1.86558 0.00001 0.00000 -0.00001 -0.00001 1.86557 A48 2.21839 0.00000 0.00000 0.00015 0.00015 2.21853 A49 1.90229 -0.00001 0.00000 -0.00001 -0.00001 1.90228 A50 1.99449 0.00000 0.00000 0.00003 0.00003 1.99452 A51 1.05485 0.00001 0.00000 0.00068 0.00068 1.05553 A52 1.82356 0.00000 0.00000 0.00043 0.00043 1.82398 A53 1.82352 0.00000 0.00000 0.00046 0.00046 1.82398 A54 1.86545 0.00001 0.00000 -0.00001 -0.00001 1.86544 A55 1.86547 0.00001 0.00000 -0.00003 -0.00003 1.86544 D1 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D2 -2.89999 0.00000 0.00000 -0.00004 -0.00004 -2.90002 D3 2.90009 0.00000 0.00000 -0.00007 -0.00007 2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.99638 0.00000 0.00000 -0.00008 -0.00008 2.99630 D6 -0.60121 0.00000 0.00000 0.00028 0.00028 -0.60093 D7 1.13881 0.00000 0.00000 0.00003 0.00003 1.13883 D8 0.09765 0.00000 0.00000 -0.00011 -0.00011 0.09754 D9 2.78325 0.00000 0.00000 0.00025 0.00025 2.78350 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0.00000 -0.00003 -0.00003 3.02080 D29 3.11378 0.00000 0.00000 -0.00002 -0.00002 3.11376 D30 0.87112 0.00000 0.00000 -0.00009 -0.00009 0.87102 D31 -1.13506 -0.00001 0.00000 -0.00008 -0.00008 -1.13514 D32 -1.13271 0.00000 0.00000 -0.00003 -0.00003 -1.13274 D33 2.90781 0.00000 0.00000 -0.00010 -0.00010 2.90771 D34 0.90163 -0.00001 0.00000 -0.00009 -0.00009 0.90154 D35 2.75040 0.00000 0.00000 -0.00036 -0.00036 2.75004 D36 -1.53561 0.00000 0.00000 -0.00036 -0.00036 -1.53597 D37 0.56953 0.00000 0.00000 -0.00032 -0.00032 0.56921 D38 -0.83114 0.00000 0.00000 -0.00003 -0.00003 -0.83118 D39 1.16603 0.00000 0.00000 -0.00003 -0.00003 1.16600 D40 -3.01202 0.00000 0.00000 0.00002 0.00002 -3.01200 D41 0.95879 0.00000 0.00000 -0.00015 -0.00015 0.95864 D42 2.95597 0.00000 0.00000 -0.00015 -0.00015 2.95582 D43 -1.22208 0.00000 0.00000 -0.00010 -0.00010 -1.22219 D44 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D45 1.25613 0.00000 0.00000 0.00008 0.00008 1.25621 D46 -3.02087 0.00001 0.00000 0.00007 0.00007 -3.02080 D47 -3.11384 0.00000 0.00000 0.00008 0.00008 -3.11376 D48 -0.87118 0.00000 0.00000 0.00016 0.00016 -0.87103 D49 1.13500 0.00001 0.00000 0.00014 0.00014 1.13514 D50 1.13266 0.00000 0.00000 0.00008 0.00008 1.13274 D51 -2.90787 0.00000 0.00000 0.00016 0.00016 -2.90771 D52 -0.90169 0.00001 0.00000 0.00015 0.00015 -0.90154 D53 -1.77058 0.00000 0.00000 -0.00066 -0.00066 -1.77124 D54 2.49294 0.00000 0.00000 -0.00070 -0.00070 2.49224 D55 0.42106 0.00000 0.00000 -0.00074 -0.00074 0.42032 D56 -0.00016 0.00000 0.00000 0.00016 0.00016 -0.00001 D57 -2.08928 0.00000 0.00000 0.00009 0.00009 -2.08919 D58 2.15996 -0.00001 0.00000 0.00003 0.00003 2.15999 D59 -2.16029 0.00001 0.00000 0.00029 0.00029 -2.16000 D60 2.03378 0.00000 0.00000 0.00023 0.00022 2.03401 D61 -0.00017 0.00000 0.00000 0.00016 0.00016 -0.00001 D62 2.08893 0.00000 0.00000 0.00025 0.00025 2.08918 D63 -0.00019 0.00000 0.00000 0.00018 0.00018 -0.00001 D64 -2.03414 0.00000 0.00000 0.00012 0.00012 -2.03402 D65 -0.45506 0.00000 0.00000 0.00063 0.00063 -0.45443 D66 1.26670 0.00000 0.00000 0.00106 0.00106 1.26777 D67 1.77083 0.00000 0.00000 0.00042 0.00042 1.77124 D68 -0.42080 0.00000 0.00000 0.00049 0.00049 -0.42031 D69 -2.49267 0.00000 0.00000 0.00044 0.00044 -2.49223 D70 0.45495 0.00000 0.00000 -0.00052 -0.00052 0.45443 D71 -1.26688 0.00000 0.00000 -0.00089 -0.00089 -1.26777 D72 2.59497 0.00000 0.00000 -0.00045 -0.00045 2.59452 D73 -2.59493 0.00000 0.00000 0.00040 0.00040 -2.59452 D74 -1.57604 -0.00001 0.00000 -0.00042 -0.00042 -1.57646 D75 -0.48275 0.00000 0.00000 0.00043 0.00043 -0.48232 D76 0.48275 0.00000 0.00000 -0.00043 -0.00043 0.48232 D77 1.57604 0.00001 0.00000 0.00042 0.00042 1.57646 D78 -2.24017 0.00000 0.00000 -0.00075 -0.00075 -2.24092 D79 1.92797 0.00000 0.00000 -0.00077 -0.00077 1.92720 D80 -0.15765 0.00000 0.00000 -0.00074 -0.00074 -0.15839 D81 2.24022 0.00000 0.00000 0.00070 0.00070 2.24092 D82 -1.92789 0.00000 0.00000 0.00069 0.00069 -1.92720 D83 0.15771 0.00000 0.00000 0.00068 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0.00000404,-0.00001650,-0.00005325,-0.00001663,-0.00001256,0.00005262, -0.00001797|||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 11 minutes 15.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 14:52:32 2017.