Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8792. 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 02-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\exo_ts_opt_ts_631g.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.81734 0.82043 0. C -2.81742 2.22676 -0.00001 C -1.88816 2.87849 0.80352 C -1.49704 2.2942 2.13693 C -1.49706 0.75322 2.13697 C -1.88794 0.16885 0.80352 H -3.41199 0.27528 -0.72607 H -3.41211 2.77182 -0.72611 H -1.72876 3.95232 0.71058 H -0.50562 2.68405 2.44366 H -0.50573 0.36334 2.44391 H -1.72852 -0.90499 0.71068 H -2.21584 0.3815 2.89695 H -2.21567 2.666 2.89702 C 1.56729 1.52363 1.06173 C -0.1658 0.82326 -0.29368 C -0.16559 2.22412 -0.29383 H 2.60934 1.52359 0.7151 H -0.42589 0.10715 -1.04985 H -0.42595 2.94029 -1.04984 H 1.42401 1.52358 2.14991 O 0.90351 2.68867 0.50368 O 0.90338 0.35863 0.5037 Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H21 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H21 and H11 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(1,6) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1447 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1086 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1101 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1443 calculate D2E/DX2 analytically ! ! R17 R(10,21) 2.2708 calculate D2E/DX2 analytically ! ! R18 R(11,21) 2.2708 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) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4009 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9419 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1488 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1547 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9436 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1481 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1539 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1877 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6865 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 95.6278 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8033 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 97.2351 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 98.022 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8067 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.9059 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.9308 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.5893 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.5656 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7653 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8076 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.5907 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.5649 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.9047 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.9312 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7645 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1832 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6849 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 95.6298 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8029 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 97.2424 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.0288 calculate D2E/DX2 analytically ! ! A31 A(4,10,21) 122.9864 calculate D2E/DX2 analytically ! ! A32 A(5,11,21) 122.9827 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.9005 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.2051 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.207 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.7427 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.7367 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6723 calculate D2E/DX2 analytically ! ! A39 A(6,16,17) 107.7801 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 87.8372 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 102.6326 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8419 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 109.2032 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 111.2022 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 107.7542 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 87.8215 calculate D2E/DX2 analytically ! ! A47 A(3,17,22) 102.6326 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8531 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 109.2059 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 111.2136 calculate D2E/DX2 analytically ! ! A51 A(10,21,11) 61.4599 calculate D2E/DX2 analytically ! ! A52 A(10,21,15) 103.8373 calculate D2E/DX2 analytically ! ! A53 A(11,21,15) 103.8466 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 107.402 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 107.4021 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.003 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.1636 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.1684 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0019 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.3031 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.2694 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -66.4609 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -154.6353 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.7922 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 103.6007 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.2937 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.2608 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 66.4614 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 154.6436 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.8019 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) -103.6013 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.6165 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5342 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -87.5752 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.5676 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.6499 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 69.2408 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -67.232 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) 56.6857 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) 171.5763 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -58.2609 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 75.2835 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) -173.4586 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) 63.1945 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) -163.2611 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) -52.0033 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 179.6142 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) -46.8414 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) 64.4164 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0109 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.5511 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.2477 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.5292 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.011 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.2122 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.2689 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.1909 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0104 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,21) -98.6609 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,21) 26.5379 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,21) 145.0781 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.6349 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 169.5663 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) 67.2195 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.5541 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 45.6471 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) -56.6998 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 87.5567 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -69.2421 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) -171.589 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,21) -26.5546 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,21) 98.6454 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,21) -145.0942 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,17) 58.2648 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) -75.2805 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) 173.4699 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,17) -63.1879 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) 163.2669 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) 52.0172 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,17) -179.6101 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) 46.8447 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) -64.405 calculate D2E/DX2 analytically ! ! D68 D(4,10,21,11) -29.1213 calculate D2E/DX2 analytically ! ! D69 D(4,10,21,15) 69.3092 calculate D2E/DX2 analytically ! ! D70 D(5,11,21,10) 29.1282 calculate D2E/DX2 analytically ! ! D71 D(5,11,21,15) -69.2868 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,10) 148.2455 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,11) -148.2461 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,10) 26.1374 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,11) 89.6458 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,10) -89.6486 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,11) -26.1402 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 119.5153 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -113.8172 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) 3.2936 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -119.5223 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 113.8129 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) -3.3018 calculate D2E/DX2 analytically ! ! D84 D(6,16,17,3) -0.0022 calculate D2E/DX2 analytically ! ! D85 D(6,16,17,20) -103.4893 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,22) 110.7732 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) 103.5273 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0402 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) -145.6973 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,3) -110.7892 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) 145.7237 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.0138 calculate D2E/DX2 analytically ! ! D93 D(6,16,23,15) -112.0743 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) 2.0954 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) 155.3202 calculate D2E/DX2 analytically ! ! D96 D(3,17,22,15) 112.0679 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) -2.0736 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) -155.3411 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 -2.817337 0.820433 0.000000 2 6 0 -2.817415 2.226761 -0.000012 3 6 0 -1.888160 2.878485 0.803524 4 6 0 -1.497041 2.294202 2.136931 5 6 0 -1.497061 0.753224 2.136973 6 6 0 -1.887942 0.168854 0.803522 7 1 0 -3.411992 0.275281 -0.726066 8 1 0 -3.412112 2.771823 -0.726113 9 1 0 -1.728760 3.952324 0.710576 10 1 0 -0.505621 2.684053 2.443663 11 1 0 -0.505729 0.363342 2.443910 12 1 0 -1.728524 -0.904993 0.710678 13 1 0 -2.215838 0.381500 2.896951 14 1 0 -2.215668 2.665999 2.897016 15 6 0 1.567291 1.523630 1.061731 16 6 0 -0.165797 0.823257 -0.293676 17 6 0 -0.165588 2.224122 -0.293831 18 1 0 2.609338 1.523594 0.715098 19 1 0 -0.425887 0.107153 -1.049846 20 1 0 -0.425948 2.940290 -1.049843 21 1 0 1.424010 1.523583 2.149908 22 8 0 0.903508 2.688670 0.503683 23 8 0 0.903378 0.358625 0.503703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406328 0.000000 3 C 2.396789 1.390658 0.000000 4 C 2.912327 2.512859 1.507427 0.000000 5 C 2.512827 2.912276 2.539248 1.540978 0.000000 6 C 1.390675 2.396783 2.709631 2.539269 1.507438 7 H 1.085347 2.165398 3.382068 3.992472 3.477410 8 H 2.165391 1.085348 2.161850 3.477447 3.992421 9 H 3.390967 2.160480 1.089577 2.199443 3.510347 10 H 3.845595 3.394857 2.153897 1.108595 2.192057 11 H 3.394873 3.845644 3.305741 2.192067 1.108584 12 H 2.160480 3.390965 3.787982 3.510360 2.199449 13 H 2.991118 3.487016 3.274865 2.180075 1.110129 14 H 3.487237 2.991287 2.129582 1.110129 2.180085 15 C 4.565821 4.565889 3.720544 3.337659 3.337652 16 C 2.667755 3.014488 2.897299 3.137474 2.772223 17 C 3.014706 2.668056 2.144676 2.772415 3.137701 18 H 5.518569 5.518648 4.697982 4.413365 4.413356 19 H 2.707393 3.363673 3.640536 4.010748 3.423542 20 H 3.363734 2.707468 2.361536 3.423478 4.010778 21 H 4.806823 4.806901 3.823477 3.021020 3.020973 22 O 4.193888 3.783165 2.814133 2.930143 3.489458 23 O 3.782949 4.193800 3.772568 3.489399 2.930083 6 7 8 9 10 6 C 0.000000 7 H 2.161873 0.000000 8 H 3.382059 2.496542 0.000000 9 H 3.787958 4.291603 2.508253 0.000000 10 H 3.305616 4.929133 4.301497 2.471471 0.000000 11 H 2.153883 4.301496 4.929187 4.169058 2.320711 12 H 1.089579 2.508255 4.291598 4.857317 4.168930 13 H 2.129596 3.816847 4.502367 4.215242 2.903801 14 H 3.275035 4.502604 3.817033 2.583066 1.769213 15 C 3.720312 5.435794 5.435883 4.109236 2.748323 16 C 2.144264 3.320395 3.810836 3.639016 3.327321 17 C 2.897380 3.811030 3.320657 2.537523 2.796611 18 H 4.697730 6.315984 6.316093 4.971704 3.746675 19 H 2.361437 3.008309 4.015322 4.425144 4.341817 20 H 3.640501 4.015416 3.008381 2.412593 3.503796 21 H 3.823228 5.763367 5.763478 4.232070 2.270784 22 O 3.772475 5.095122 4.488194 2.927193 2.397746 23 O 2.813782 4.487950 5.095039 4.459329 3.340111 11 12 13 14 15 11 H 0.000000 12 H 2.471436 0.000000 13 H 1.769194 2.583085 0.000000 14 H 2.903692 4.215373 2.284499 0.000000 15 C 2.748472 4.108996 4.357127 4.357070 0.000000 16 C 2.796686 2.537260 3.818104 4.216418 2.308949 17 C 3.327675 3.639116 4.216618 3.818323 2.308919 18 H 3.746814 4.971428 5.417304 5.417245 1.098188 19 H 3.504046 2.412623 4.342395 5.032765 3.230777 20 H 4.342043 4.425194 5.032722 4.342353 3.230893 21 H 2.270790 4.231765 3.887277 3.887228 1.097569 22 O 3.340296 4.459244 4.558627 3.931643 1.452358 23 O 2.397917 2.926854 3.931624 4.558549 1.452382 16 17 18 19 20 16 C 0.000000 17 C 1.400865 0.000000 18 H 3.034711 3.034616 0.000000 19 H 1.073427 2.262934 3.786017 0.000000 20 H 2.263028 1.073424 3.786160 2.833137 0.000000 21 H 2.998174 2.998239 1.861097 3.958133 3.958258 22 O 2.293242 1.412374 2.076525 3.293171 2.060148 23 O 1.412385 2.293213 2.076569 2.060024 3.293267 21 22 23 21 H 0.000000 22 O 2.082884 0.000000 23 O 2.082829 2.330045 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 -2.023411 -0.703227 -0.702512 2 6 0 -2.023489 0.703101 -0.702524 3 6 0 -1.094234 1.354825 0.101012 4 6 0 -0.703115 0.770542 1.434419 5 6 0 -0.703135 -0.770436 1.434461 6 6 0 -1.094016 -1.354806 0.101010 7 1 0 -2.618066 -1.248379 -1.428578 8 1 0 -2.618186 1.248163 -1.428625 9 1 0 -0.934834 2.428664 0.008064 10 1 0 0.288305 1.160393 1.741151 11 1 0 0.288197 -1.160318 1.741398 12 1 0 -0.934597 -2.428653 0.008166 13 1 0 -1.421912 -1.142160 2.194439 14 1 0 -1.421742 1.142339 2.194504 15 6 0 2.361217 -0.000029 0.359219 16 6 0 0.628129 -0.700403 -0.996188 17 6 0 0.628338 0.700462 -0.996343 18 1 0 3.403264 -0.000065 0.012586 19 1 0 0.368039 -1.416507 -1.752358 20 1 0 0.367978 1.416630 -1.752355 21 1 0 2.217936 -0.000077 1.447396 22 8 0 1.697434 1.165010 -0.198829 23 8 0 1.697304 -1.165035 -0.198809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000121 1.0978179 1.0232022 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 660.4926394207 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.481861954 A.U. after 15 cycles NFock= 15 Conv=0.37D-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 1.65D-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= 3.15D-10 2.39D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.33D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.78D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51146 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35580 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08054 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16448 0.16839 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20307 0.22879 0.23537 0.24294 0.25296 Alpha virt. eigenvalues -- 0.30958 0.31384 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47590 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54441 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81616 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85169 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89389 0.89601 0.91402 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01480 1.02672 Alpha virt. eigenvalues -- 1.03803 1.09771 1.09869 1.12961 1.18740 Alpha virt. eigenvalues -- 1.18867 1.22328 1.23679 1.28179 1.29234 Alpha virt. eigenvalues -- 1.37840 1.37970 1.42828 1.44450 1.45093 Alpha virt. eigenvalues -- 1.48259 1.50281 1.51873 1.53107 1.62214 Alpha virt. eigenvalues -- 1.64713 1.66556 1.71392 1.73664 1.77196 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85594 1.86277 1.89939 Alpha virt. eigenvalues -- 1.91561 1.93144 1.96922 1.98779 1.99394 Alpha virt. eigenvalues -- 2.00541 2.02753 2.03239 2.05748 2.10419 Alpha virt. eigenvalues -- 2.12865 2.15877 2.16377 2.21807 2.24016 Alpha virt. eigenvalues -- 2.25828 2.27020 2.30434 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38541 2.40982 2.41149 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48406 2.52541 2.54763 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67331 2.69127 2.69857 2.70414 2.73700 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84920 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11851 3.14237 4.01454 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27632 4.37384 4.41238 4.46802 Alpha virt. eigenvalues -- 4.51207 4.67791 4.94101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926769 0.551169 -0.044498 -0.030722 -0.021556 0.511324 2 C 0.551169 4.926648 0.511389 -0.021562 -0.030721 -0.044487 3 C -0.044498 0.511389 5.029734 0.375299 -0.035373 -0.023855 4 C -0.030722 -0.021562 0.375299 5.061516 0.339174 -0.035365 5 C -0.021556 -0.030721 -0.035373 0.339174 5.061511 0.375289 6 C 0.511324 -0.044487 -0.023855 -0.035365 0.375289 5.029761 7 H 0.368705 -0.050671 0.006254 -0.000187 0.005456 -0.053714 8 H -0.050676 0.368704 -0.053713 0.005456 -0.000188 0.006255 9 H 0.007152 -0.041430 0.363141 -0.050002 0.005445 0.000206 10 H 0.000943 0.003918 -0.034006 0.352017 -0.030483 0.001752 11 H 0.003919 0.000943 0.001754 -0.030482 0.352026 -0.034009 12 H -0.041429 0.007152 0.000206 0.005444 -0.049998 0.363142 13 H -0.006115 0.002114 0.002048 -0.032922 0.372521 -0.038345 14 H 0.002113 -0.006112 -0.038348 0.372527 -0.032923 0.002050 15 C -0.000148 -0.000148 0.000315 -0.000422 -0.000421 0.000314 16 C -0.034477 -0.033003 -0.011946 -0.018635 -0.009665 0.159179 17 C -0.032996 -0.034421 0.159109 -0.009644 -0.018638 -0.011958 18 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 19 H -0.006348 0.002520 0.001796 0.000292 0.001369 -0.031345 20 H 0.002520 -0.006342 -0.031314 0.001366 0.000292 0.001796 21 H -0.000070 -0.000070 0.000909 0.000554 0.000554 0.000910 22 O 0.000993 0.001071 -0.021069 -0.007166 0.001088 -0.000632 23 O 0.001073 0.000993 -0.000631 0.001087 -0.007162 -0.021083 7 8 9 10 11 12 1 C 0.368705 -0.050676 0.007152 0.000943 0.003919 -0.041429 2 C -0.050671 0.368704 -0.041430 0.003918 0.000943 0.007152 3 C 0.006254 -0.053713 0.363141 -0.034006 0.001754 0.000206 4 C -0.000187 0.005456 -0.050002 0.352017 -0.030482 0.005444 5 C 0.005456 -0.000188 0.005445 -0.030483 0.352026 -0.049998 6 C -0.053714 0.006255 0.000206 0.001752 -0.034009 0.363142 7 H 0.622236 -0.007451 -0.000136 0.000016 -0.000192 -0.007465 8 H -0.007451 0.622242 -0.007466 -0.000192 0.000016 -0.000136 9 H -0.000136 -0.007466 0.610286 -0.000702 -0.000175 -0.000004 10 H 0.000016 -0.000192 -0.000702 0.608721 -0.014026 -0.000175 11 H -0.000192 0.000016 -0.000175 -0.014026 0.608716 -0.000703 12 H -0.007465 -0.000136 -0.000004 -0.000175 -0.000703 0.610281 13 H -0.000043 0.000006 -0.000125 0.004663 -0.040774 -0.000810 14 H 0.000006 -0.000043 -0.000811 -0.040775 0.004662 -0.000125 15 C 0.000000 0.000000 -0.000094 -0.000779 -0.000780 -0.000094 16 C 0.001182 -0.000002 0.001869 0.001400 -0.012447 -0.014285 17 C -0.000002 0.001182 -0.014278 -0.012456 0.001400 0.001870 18 H 0.000000 0.000000 0.000001 0.000316 0.000316 0.000001 19 H 0.000553 0.000003 -0.000049 -0.000069 0.000686 -0.001371 20 H 0.000003 0.000553 -0.001370 0.000686 -0.000069 -0.000049 21 H 0.000000 0.000000 0.000011 -0.001635 -0.001632 0.000011 22 O 0.000002 -0.000032 0.001400 0.016356 -0.000047 -0.000023 23 O -0.000032 0.000002 -0.000023 -0.000047 0.016349 0.001401 13 14 15 16 17 18 1 C -0.006115 0.002113 -0.000148 -0.034477 -0.032996 0.000013 2 C 0.002114 -0.006112 -0.000148 -0.033003 -0.034421 0.000013 3 C 0.002048 -0.038348 0.000315 -0.011946 0.159109 -0.000132 4 C -0.032922 0.372527 -0.000422 -0.018635 -0.009644 0.000098 5 C 0.372521 -0.032923 -0.000421 -0.009665 -0.018638 0.000098 6 C -0.038345 0.002050 0.000314 0.159179 -0.011958 -0.000132 7 H -0.000043 0.000006 0.000000 0.001182 -0.000002 0.000000 8 H 0.000006 -0.000043 0.000000 -0.000002 0.001182 0.000000 9 H -0.000125 -0.000811 -0.000094 0.001869 -0.014278 0.000001 10 H 0.004663 -0.040775 -0.000779 0.001400 -0.012456 0.000316 11 H -0.040774 0.004662 -0.000780 -0.012447 0.001400 0.000316 12 H -0.000810 -0.000125 -0.000094 -0.014285 0.001870 0.000001 13 H 0.604326 -0.013178 -0.000022 0.002675 0.000377 -0.000002 14 H -0.013178 0.604320 -0.000022 0.000377 0.002674 -0.000002 15 C -0.000022 -0.000022 4.680557 -0.052130 -0.052121 0.364838 16 C 0.002675 0.000377 -0.052130 4.956502 0.452961 0.003055 17 C 0.000377 0.002674 -0.052121 0.452961 4.956449 0.003054 18 H -0.000002 -0.000002 0.364838 0.003055 0.003054 0.610329 19 H -0.000098 0.000006 0.005572 0.382446 -0.039907 0.000111 20 H 0.000006 -0.000098 0.005572 -0.039910 0.382449 0.000110 21 H 0.000047 0.000047 0.357217 0.005198 0.005198 -0.062045 22 O -0.000035 0.000097 0.246434 -0.032246 0.209181 -0.037516 23 O 0.000097 -0.000035 0.246441 0.209159 -0.032246 -0.037514 19 20 21 22 23 1 C -0.006348 0.002520 -0.000070 0.000993 0.001073 2 C 0.002520 -0.006342 -0.000070 0.001071 0.000993 3 C 0.001796 -0.031314 0.000909 -0.021069 -0.000631 4 C 0.000292 0.001366 0.000554 -0.007166 0.001087 5 C 0.001369 0.000292 0.000554 0.001088 -0.007162 6 C -0.031345 0.001796 0.000910 -0.000632 -0.021083 7 H 0.000553 0.000003 0.000000 0.000002 -0.000032 8 H 0.000003 0.000553 0.000000 -0.000032 0.000002 9 H -0.000049 -0.001370 0.000011 0.001400 -0.000023 10 H -0.000069 0.000686 -0.001635 0.016356 -0.000047 11 H 0.000686 -0.000069 -0.001632 -0.000047 0.016349 12 H -0.001371 -0.000049 0.000011 -0.000023 0.001401 13 H -0.000098 0.000006 0.000047 -0.000035 0.000097 14 H 0.000006 -0.000098 0.000047 0.000097 -0.000035 15 C 0.005572 0.005572 0.357217 0.246434 0.246441 16 C 0.382446 -0.039910 0.005198 -0.032246 0.209159 17 C -0.039907 0.382449 0.005198 0.209181 -0.032246 18 H 0.000111 0.000110 -0.062045 -0.037516 -0.037514 19 H 0.551286 -0.001043 -0.000368 0.002415 -0.037958 20 H -0.001043 0.551222 -0.000368 -0.037950 0.002415 21 H -0.000368 -0.000368 0.641551 -0.047746 -0.047754 22 O 0.002415 -0.037950 -0.047746 8.238450 -0.040236 23 O -0.037958 0.002415 -0.047754 -0.040236 8.238523 Mulliken charges: 1 1 C -0.107660 2 C -0.107667 3 C -0.157070 4 C -0.277719 5 C -0.277696 6 C -0.157052 7 H 0.115480 8 H 0.115479 9 H 0.127153 10 H 0.144554 11 H 0.144548 12 H 0.127158 13 H 0.143589 14 H 0.143593 15 C 0.199919 16 C 0.082742 17 C 0.082762 18 H 0.154993 19 H 0.169500 20 H 0.169522 21 H 0.149482 22 O -0.492789 23 O -0.492820 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007820 2 C 0.007812 3 C -0.029917 4 C 0.010427 5 C 0.010441 6 C -0.029894 15 C 0.504394 16 C 0.252243 17 C 0.252284 22 O -0.492789 23 O -0.492820 APT charges: 1 1 C -0.484334 2 C -0.484301 3 C -0.592953 4 C -0.861212 5 C -0.861236 6 C -0.592936 7 H 0.584569 8 H 0.584567 9 H 0.460199 10 H 0.334912 11 H 0.334954 12 H 0.460223 13 H 0.546139 14 H 0.546157 15 C -0.539823 16 C -0.365320 17 C -0.365135 18 H 0.630678 19 H 0.517993 20 H 0.517989 21 H 0.319834 22 O -0.345463 23 O -0.345499 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100235 2 C 0.100266 3 C -0.132754 4 C 0.019856 5 C 0.019857 6 C -0.132713 15 C 0.410689 16 C 0.152673 17 C 0.152853 22 O -0.345463 23 O -0.345499 Electronic spatial extent (au): = 1390.8361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3099 Y= 0.0002 Z= -0.2095 Tot= 0.3741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8591 YY= -66.1587 ZZ= -61.7282 XY= 0.0002 XZ= 2.6017 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2771 YY= -1.5767 ZZ= 2.8538 XY= 0.0002 XZ= 2.6017 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8762 YYY= 0.0003 ZZZ= -2.9520 XYY= -5.2688 XXY= -0.0007 XXZ= 1.4976 XZZ= 3.9420 YZZ= 0.0008 YYZ= -5.0909 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5686 YYYY= -454.7193 ZZZZ= -407.1585 XXXY= -0.0015 XXXZ= 19.5335 YYYX= 0.0021 YYYZ= -0.0025 ZZZX= -0.3752 ZZZY= -0.0015 XXYY= -253.5463 XXZZ= -216.4329 YYZZ= -137.9517 XXYZ= -0.0003 YYXZ= 3.5039 ZZXY= -0.0005 N-N= 6.604926394207D+02 E-N=-2.486039103919D+03 KE= 4.958094528620D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.527 0.012 175.145 1.189 0.001 128.425 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 -0.018768029 0.018679807 0.000427620 2 6 -0.018757368 -0.018681772 0.000423803 3 6 0.019813253 -0.001085200 -0.007028178 4 6 0.000893285 0.008975727 0.012536308 5 6 0.000885632 -0.008979172 0.012543195 6 6 0.019809203 0.001105727 -0.007033372 7 1 0.000352567 -0.000821482 -0.002243576 8 1 0.000351930 0.000822192 -0.002242432 9 1 -0.004473169 0.000259912 0.000206366 10 1 -0.008485283 -0.000236961 -0.003087642 11 1 -0.008477569 0.000240146 -0.003086832 12 1 -0.004467441 -0.000258210 0.000204249 13 1 0.004648027 0.001710267 -0.004547124 14 1 0.004649243 -0.001712305 -0.004544903 15 6 -0.021045211 -0.000015170 -0.021556912 16 6 0.001356707 -0.021243326 0.022351186 17 6 0.001323184 0.021223057 0.022389849 18 1 0.000669971 -0.000002496 0.008315886 19 1 0.003587720 0.005363957 -0.009565222 20 1 0.003600581 -0.005363572 -0.009561358 21 1 0.007457693 0.000008202 -0.001844341 22 8 0.007525923 -0.017443382 -0.001537626 23 8 0.007549151 0.017454053 -0.001518945 ------------------------------------------------------------------- Cartesian Forces: Max 0.022389849 RMS 0.010077294 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015324033 RMS 0.003644839 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 --- -0.04347 0.00052 0.00057 0.00209 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 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15492 0.16232 Eigenvalues --- 0.16925 0.18885 0.23093 0.23916 0.25539 Eigenvalues --- 0.26083 0.27580 0.28273 0.29850 0.30386 Eigenvalues --- 0.31018 0.32082 0.33255 0.33974 0.35164 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40716 0.40995 0.43345 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D95 1 -0.55215 -0.55197 -0.18644 0.18642 -0.13883 D98 R23 D85 D87 D8 1 0.13880 0.13839 -0.11768 0.11767 0.11478 RFO step: Lambda0=4.434757463D-03 Lambda=-1.42228653D-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)= 0.03190856 RMS(Int)= 0.00050411 Iteration 2 RMS(Cart)= 0.00052606 RMS(Int)= 0.00021433 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65757 -0.01366 0.00000 -0.00166 -0.00218 2.65539 R2 2.62800 0.01532 0.00000 -0.00359 -0.00383 2.62416 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 2.62796 0.01532 0.00000 -0.00358 -0.00383 2.62413 R5 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R6 2.84862 0.00304 0.00000 0.00834 0.00847 2.85709 R7 2.05900 -0.00042 0.00000 -0.00085 -0.00085 2.05815 R8 4.05285 0.00079 0.00000 0.17507 0.17523 4.22808 R9 2.91203 0.00338 0.00000 0.02075 0.02068 2.93271 R10 2.09494 -0.00749 0.00000 -0.01618 -0.01602 2.07892 R11 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R12 2.84864 0.00305 0.00000 0.00834 0.00847 2.85711 R13 2.09492 -0.00748 0.00000 -0.01616 -0.01601 2.07891 R14 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R15 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R16 4.05207 0.00079 0.00000 0.17515 0.17531 4.22739 R17 4.29116 0.00202 0.00000 0.05765 0.05771 4.34887 R18 4.29117 0.00202 0.00000 0.05765 0.05771 4.34888 R19 2.07527 -0.00199 0.00000 0.00038 0.00038 2.07565 R20 2.07411 -0.00233 0.00000 -0.00114 -0.00142 2.07269 R21 2.74456 -0.01321 0.00000 -0.03744 -0.03749 2.70707 R22 2.74460 -0.01322 0.00000 -0.03750 -0.03755 2.70706 R23 2.64725 0.00406 0.00000 -0.01757 -0.01702 2.63023 R24 2.02848 0.00229 0.00000 0.00378 0.00378 2.03227 R25 2.66902 -0.00856 0.00000 -0.02609 -0.02629 2.64273 R26 2.02848 0.00228 0.00000 0.00378 0.00378 2.03225 R27 2.66900 -0.00858 0.00000 -0.02612 -0.02632 2.64268 A1 2.05847 -0.00022 0.00000 0.00588 0.00565 2.06412 A2 2.09699 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A3 2.11455 -0.00009 0.00000 -0.00848 -0.00856 2.10598 A4 2.05850 -0.00022 0.00000 0.00588 0.00565 2.06416 A5 2.09698 -0.00005 0.00000 -0.00221 -0.00237 2.09461 A6 2.11453 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A7 2.09767 -0.00051 0.00000 0.00063 0.00113 2.09880 A8 2.10638 -0.00134 0.00000 -0.01238 -0.01280 2.09358 A9 1.66902 0.00668 0.00000 0.03127 0.03104 1.70006 A10 2.00370 0.00024 0.00000 0.01005 0.01000 2.01370 A11 1.69707 -0.00309 0.00000 -0.03398 -0.03405 1.66303 A12 1.71081 0.00004 0.00000 0.00506 0.00557 1.71637 A13 1.96885 -0.00115 0.00000 -0.00094 -0.00130 1.96755 A14 1.91822 -0.00015 0.00000 0.00337 0.00376 1.92198 A15 1.88375 0.00038 0.00000 -0.00508 -0.00512 1.87863 A16 1.93015 0.00093 0.00000 0.00725 0.00707 1.93722 A17 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90925 A18 1.84595 -0.00035 0.00000 -0.00171 -0.00183 1.84412 A19 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A20 1.93017 0.00093 0.00000 0.00723 0.00705 1.93722 A21 1.91227 0.00039 0.00000 -0.00331 -0.00302 1.90925 A22 1.91820 -0.00015 0.00000 0.00340 0.00378 1.92198 A23 1.88375 0.00038 0.00000 -0.00510 -0.00514 1.87862 A24 1.84594 -0.00035 0.00000 -0.00170 -0.00182 1.84412 A25 2.09759 -0.00051 0.00000 0.00064 0.00114 2.09873 A26 2.10635 -0.00134 0.00000 -0.01237 -0.01278 2.09357 A27 1.66906 0.00669 0.00000 0.03129 0.03106 1.70012 A28 2.00369 0.00024 0.00000 0.01005 0.01000 2.01368 A29 1.69720 -0.00309 0.00000 -0.03397 -0.03403 1.66317 A30 1.71093 0.00004 0.00000 0.00499 0.00549 1.71642 A31 2.14652 -0.00067 0.00000 0.00471 0.00485 2.15137 A32 2.14645 -0.00067 0.00000 0.00472 0.00486 2.15131 A33 2.02285 -0.00537 0.00000 -0.05675 -0.05655 1.96630 A34 1.88854 0.00115 0.00000 0.01768 0.01732 1.90586 A35 1.88857 0.00114 0.00000 0.01767 0.01731 1.90588 A36 1.89792 -0.00031 0.00000 0.00779 0.00755 1.90547 A37 1.89781 -0.00030 0.00000 0.00786 0.00763 1.90544 A38 1.86178 0.00452 0.00000 0.01073 0.01080 1.87258 A39 1.88112 -0.00064 0.00000 -0.00875 -0.00870 1.87242 A40 1.53305 0.00304 0.00000 0.00496 0.00429 1.53734 A41 1.79128 0.00538 0.00000 0.01993 0.01978 1.81105 A42 2.30108 -0.00511 0.00000 -0.03758 -0.03737 2.26371 A43 1.90596 -0.00243 0.00000 -0.00155 -0.00170 1.90426 A44 1.94085 0.00391 0.00000 0.03391 0.03382 1.97466 A45 1.88067 -0.00062 0.00000 -0.00861 -0.00856 1.87211 A46 1.53278 0.00303 0.00000 0.00498 0.00432 1.53709 A47 1.79128 0.00538 0.00000 0.01994 0.01979 1.81106 A48 2.30127 -0.00510 0.00000 -0.03763 -0.03742 2.26385 A49 1.90600 -0.00242 0.00000 -0.00154 -0.00170 1.90431 A50 1.94104 0.00390 0.00000 0.03385 0.03375 1.97480 A51 1.07268 -0.00008 0.00000 -0.00573 -0.00592 1.06676 A52 1.81230 -0.00010 0.00000 -0.00099 -0.00101 1.81129 A53 1.81246 -0.00011 0.00000 -0.00104 -0.00106 1.81140 A54 1.87452 0.00012 0.00000 -0.00453 -0.00453 1.86999 A55 1.87452 0.00011 0.00000 -0.00453 -0.00452 1.87000 D1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D2 2.96992 -0.00234 0.00000 -0.03188 -0.03215 2.93776 D3 -2.97000 0.00233 0.00000 0.03190 0.03216 -2.93784 D4 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D5 0.61616 0.00369 0.00000 -0.00948 -0.00930 0.60686 D6 -2.95431 -0.00061 0.00000 -0.01159 -0.01130 -2.96561 D7 -1.15996 0.00333 0.00000 0.01116 0.01146 -1.14850 D8 -2.69890 0.00134 0.00000 -0.04104 -0.04103 -2.73992 D9 0.01383 -0.00297 0.00000 -0.04316 -0.04303 -0.02920 D10 1.80817 0.00098 0.00000 -0.02041 -0.02027 1.78791 D11 -0.61599 -0.00369 0.00000 0.00947 0.00929 -0.60670 D12 2.95416 0.00061 0.00000 0.01162 0.01133 2.96549 D13 1.15997 -0.00334 0.00000 -0.01119 -0.01150 1.14847 D14 2.69904 -0.00134 0.00000 0.04103 0.04101 2.74005 D15 -0.01400 0.00297 0.00000 0.04318 0.04305 0.02905 D16 -1.80818 -0.00098 0.00000 0.02036 0.02022 -1.78797 D17 0.58672 0.00322 0.00000 -0.01123 -0.01105 0.57567 D18 2.74949 0.00349 0.00000 0.00006 0.00007 2.74956 D19 -1.52848 0.00320 0.00000 -0.00299 -0.00295 -1.53143 D20 -2.95951 -0.00120 0.00000 -0.01838 -0.01823 -2.97775 D21 -0.79674 -0.00094 0.00000 -0.00709 -0.00711 -0.80385 D22 1.20848 -0.00123 0.00000 -0.01014 -0.01014 1.19834 D23 -1.17342 -0.00264 0.00000 -0.02738 -0.02695 -1.20037 D24 0.98935 -0.00238 0.00000 -0.01608 -0.01583 0.97352 D25 2.99457 -0.00267 0.00000 -0.01913 -0.01885 2.97572 D26 -1.01684 0.00249 0.00000 0.01742 0.01717 -0.99968 D27 1.31395 -0.00195 0.00000 -0.02336 -0.02342 1.29052 D28 -3.02742 0.00298 0.00000 0.01342 0.01348 -3.01395 D29 1.10295 0.00276 0.00000 0.01804 0.01765 1.12060 D30 -2.84944 -0.00168 0.00000 -0.02273 -0.02294 -2.87238 D31 -0.90763 0.00326 0.00000 0.01404 0.01395 -0.89367 D32 3.13486 0.00234 0.00000 0.02200 0.02169 -3.12664 D33 -0.81754 -0.00210 0.00000 -0.01878 -0.01890 -0.83644 D34 1.12428 0.00283 0.00000 0.01800 0.01799 1.14227 D35 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D36 2.15637 -0.00034 0.00000 0.00919 0.00934 2.16572 D37 -2.09872 0.00001 0.00000 0.00937 0.00942 -2.08930 D38 -2.15599 0.00034 0.00000 -0.00920 -0.00935 -2.16534 D39 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D40 2.02829 0.00035 0.00000 0.00018 0.00008 2.02836 D41 2.09909 0.00000 0.00000 -0.00937 -0.00942 2.08967 D42 -2.02791 -0.00034 0.00000 -0.00017 -0.00006 -2.02798 D43 0.00018 0.00000 0.00000 0.00001 0.00001 0.00019 D44 -1.72196 0.00041 0.00000 -0.02539 -0.02541 -1.74737 D45 0.46317 -0.00052 0.00000 -0.01905 -0.01930 0.44387 D46 2.53209 0.00023 0.00000 -0.02017 -0.02026 2.51183 D47 -0.58704 -0.00322 0.00000 0.01125 0.01106 -0.57598 D48 2.95949 0.00120 0.00000 0.01836 0.01821 2.97770 D49 1.17320 0.00265 0.00000 0.02743 0.02701 1.20021 D50 -2.74984 -0.00349 0.00000 -0.00004 -0.00005 -2.74989 D51 0.79669 0.00094 0.00000 0.00708 0.00710 0.80379 D52 -0.98960 0.00238 0.00000 0.01615 0.01589 -0.97370 D53 1.52815 -0.00320 0.00000 0.00299 0.00296 1.53111 D54 -1.20850 0.00122 0.00000 0.01011 0.01011 -1.19840 D55 -2.99479 0.00267 0.00000 0.01918 0.01890 -2.97589 D56 -0.46346 0.00052 0.00000 0.01904 0.01929 -0.44417 D57 1.72169 -0.00041 0.00000 0.02538 0.02540 1.74709 D58 -2.53237 -0.00023 0.00000 0.02016 0.02025 -2.51212 D59 1.01691 -0.00249 0.00000 -0.01741 -0.01716 0.99976 D60 -1.31389 0.00196 0.00000 0.02337 0.02344 -1.29045 D61 3.02762 -0.00299 0.00000 -0.01347 -0.01352 3.01410 D62 -1.10284 -0.00276 0.00000 -0.01805 -0.01765 -1.12049 D63 2.84955 0.00168 0.00000 0.02273 0.02294 2.87249 D64 0.90787 -0.00326 0.00000 -0.01410 -0.01402 0.89386 D65 -3.13479 -0.00233 0.00000 -0.02198 -0.02167 3.12673 D66 0.81759 0.00211 0.00000 0.01880 0.01893 0.83652 D67 -1.12408 -0.00284 0.00000 -0.01804 -0.01803 -1.14211 D68 -0.50826 0.00079 0.00000 0.02370 0.02384 -0.48442 D69 1.20967 0.00070 0.00000 0.02205 0.02215 1.23182 D70 0.50838 -0.00079 0.00000 -0.02370 -0.02383 0.48455 D71 -1.20928 -0.00071 0.00000 -0.02212 -0.02222 -1.23150 D72 2.58737 0.00006 0.00000 0.00313 0.00323 2.59061 D73 -2.58738 -0.00006 0.00000 -0.00314 -0.00324 -2.59062 D74 0.45618 0.00257 0.00000 0.01376 0.01390 0.47009 D75 1.56461 0.00246 0.00000 0.00748 0.00743 1.57205 D76 -1.56466 -0.00246 0.00000 -0.00744 -0.00739 -1.57205 D77 -0.45623 -0.00258 0.00000 -0.01371 -0.01386 -0.47010 D78 2.08594 0.00575 0.00000 0.05532 0.05564 2.14158 D79 -1.98648 -0.00038 0.00000 0.00155 0.00164 -1.98485 D80 0.05748 0.00153 0.00000 0.02048 0.02052 0.07800 D81 -2.08606 -0.00575 0.00000 -0.05529 -0.05561 -2.14166 D82 1.98641 0.00038 0.00000 -0.00155 -0.00164 1.98477 D83 -0.05763 -0.00152 0.00000 -0.02043 -0.02047 -0.07810 D84 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D85 -1.80623 -0.00099 0.00000 0.02185 0.02154 -1.78469 D86 1.93336 0.00478 0.00000 0.01815 0.01790 1.95126 D87 1.80689 0.00098 0.00000 -0.02203 -0.02172 1.78517 D88 0.00070 -0.00001 0.00000 -0.00018 -0.00018 0.00052 D89 -2.54290 0.00576 0.00000 -0.00388 -0.00382 -2.54672 D90 -1.93364 -0.00478 0.00000 -0.01807 -0.01782 -1.95146 D91 2.54336 -0.00576 0.00000 0.00378 0.00372 2.54708 D92 -0.00024 0.00000 0.00000 0.00008 0.00008 -0.00016 D93 -1.95607 -0.00008 0.00000 0.01349 0.01346 -1.94260 D94 0.03657 0.00082 0.00000 0.01258 0.01249 0.04906 D95 2.71085 -0.00651 0.00000 -0.00811 -0.00836 2.70249 D96 1.95595 0.00009 0.00000 -0.01346 -0.01343 1.94252 D97 -0.03619 -0.00083 0.00000 -0.01270 -0.01262 -0.04881 D98 -2.71121 0.00651 0.00000 0.00816 0.00841 -2.70280 Item Value Threshold Converged? Maximum Force 0.015324 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121746 0.001800 NO RMS Displacement 0.031911 0.001200 NO Predicted change in Energy=-4.918734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.866399 0.821019 0.024648 2 6 0 -2.866477 2.226191 0.024642 3 6 0 -1.929178 2.883885 0.810269 4 6 0 -1.503873 2.299677 2.138304 5 6 0 -1.503886 0.747756 2.138342 6 6 0 -1.928962 0.163468 0.810255 7 1 0 -3.450606 0.277144 -0.713599 8 1 0 -3.450733 2.769986 -0.713627 9 1 0 -1.793186 3.959692 0.708584 10 1 0 -0.518155 2.693819 2.426859 11 1 0 -0.518236 0.353609 2.427106 12 1 0 -1.792919 -0.912341 0.708660 13 1 0 -2.206877 0.381749 2.904616 14 1 0 -2.206710 2.665738 2.904696 15 6 0 1.590079 1.523617 1.052993 16 6 0 -0.104531 0.827740 -0.300838 17 6 0 -0.104375 2.219597 -0.300944 18 1 0 2.651386 1.523582 0.770001 19 1 0 -0.374766 0.140749 -1.082863 20 1 0 -0.374826 2.906648 -1.082833 21 1 0 1.442547 1.523621 2.139846 22 8 0 0.952936 2.677335 0.491663 23 8 0 0.952841 0.369941 0.491698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405172 0.000000 3 C 2.398124 1.388632 0.000000 4 C 2.917267 2.515881 1.511907 0.000000 5 C 2.515851 2.917216 2.551019 1.551921 0.000000 6 C 1.388646 2.398113 2.720417 2.551040 1.511918 7 H 1.087247 2.164484 3.381126 4.001720 3.484933 8 H 2.164479 1.087249 2.156469 3.484963 4.001669 9 H 3.386860 2.150524 1.089125 2.209853 3.527667 10 H 3.846069 3.391745 2.154176 1.100115 2.200471 11 H 3.391776 3.846119 3.317713 2.200470 1.100111 12 H 2.150528 3.386856 3.800030 3.527675 2.209854 13 H 2.986995 3.483000 3.274766 2.181718 1.102422 14 H 3.483225 2.987174 2.123967 1.102423 2.181723 15 C 4.627238 4.627311 3.780796 3.369379 3.369357 16 C 2.780989 3.112868 2.965068 3.173984 2.813217 17 C 3.113006 2.781233 2.237405 2.813351 3.174124 18 H 5.612050 5.612133 4.778454 4.443058 4.443034 19 H 2.810264 3.432821 3.677628 4.038784 3.466920 20 H 3.432826 2.810310 2.449564 3.466827 4.038757 21 H 4.851260 4.851327 3.871256 3.046910 3.046873 22 O 4.272158 3.874216 2.907018 2.981605 3.531402 23 O 3.874042 4.272118 3.837635 3.531380 2.981558 6 7 8 9 10 6 C 0.000000 7 H 2.156491 0.000000 8 H 3.381115 2.492842 0.000000 9 H 3.800011 4.281449 2.487076 0.000000 10 H 3.317599 4.929712 4.297495 2.486082 0.000000 11 H 2.154184 4.297519 4.929769 4.193167 2.340210 12 H 1.089126 2.487091 4.281447 4.872033 4.193045 13 H 2.123966 3.827438 4.510270 4.218456 2.902706 14 H 3.274933 4.510512 3.827626 2.582291 1.755088 15 C 3.780553 5.484802 5.484904 4.183247 2.775164 16 C 2.237037 3.416100 3.890987 3.698596 3.330716 17 C 2.965055 3.891101 3.416336 2.626625 2.799466 18 H 4.778193 6.402264 6.402385 5.068789 3.763060 19 H 2.449477 3.100927 4.063348 4.450340 4.342451 20 H 3.677520 4.063378 3.100998 2.515913 3.519059 21 H 3.871034 5.799896 5.799993 4.295686 2.301324 22 O 3.837495 5.157980 4.566575 3.038532 2.430918 23 O 2.906700 4.566366 5.157954 4.524822 3.362899 11 12 13 14 15 11 H 0.000000 12 H 2.486062 0.000000 13 H 1.755083 2.582296 0.000000 14 H 2.902581 4.218584 2.283989 0.000000 15 C 2.775266 4.182958 4.375986 4.375940 0.000000 16 C 2.799578 2.626332 3.859236 4.251217 2.277896 17 C 3.330983 3.698583 4.251331 3.859402 2.277873 18 H 3.763155 5.068464 5.427991 5.427941 1.098388 19 H 3.519344 2.515892 4.394850 5.062828 3.214782 20 H 4.342608 4.450293 5.062734 4.394795 3.214868 21 H 2.301329 4.295398 3.899621 3.899552 1.096820 22 O 3.363033 4.524664 4.590912 3.975704 1.432518 23 O 2.431078 3.038177 3.975693 4.590862 1.432513 16 17 18 19 20 16 C 0.000000 17 C 1.391857 0.000000 18 H 3.037429 3.037364 0.000000 19 H 1.075429 2.237436 3.808272 0.000000 20 H 2.237506 1.075423 3.808390 2.765899 0.000000 21 H 2.972312 2.972340 1.826955 3.949787 3.949844 22 O 2.273169 1.398448 2.072041 3.267445 2.072336 23 O 1.398475 2.273151 2.072051 2.072273 3.267527 21 22 23 21 H 0.000000 22 O 2.070575 0.000000 23 O 2.070551 2.307394 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 -2.067958 -0.702703 -0.708228 2 6 0 -2.068056 0.702469 -0.708303 3 6 0 -1.142180 1.360215 0.090710 4 6 0 -0.736037 0.776078 1.424761 5 6 0 -0.736027 -0.775843 1.424873 6 6 0 -1.141923 -1.360202 0.090831 7 1 0 -2.641463 -1.246623 -1.454786 8 1 0 -2.641627 1.246219 -1.454936 9 1 0 -1.004753 2.436019 -0.009058 10 1 0 0.245418 1.170249 1.727463 11 1 0 0.245368 -1.169961 1.727823 12 1 0 -1.004414 -2.436014 -0.008742 13 1 0 -1.449975 -1.141825 2.180961 14 1 0 -1.449843 1.142165 2.180933 15 6 0 2.373238 0.000014 0.384159 16 6 0 0.698311 -0.695955 -0.993904 17 6 0 0.698449 0.695902 -0.994075 18 1 0 3.438510 -0.000019 0.116482 19 1 0 0.439378 -1.382988 -1.779707 20 1 0 0.439276 1.382911 -1.779811 21 1 0 2.210068 0.000067 1.468775 22 8 0 1.744227 1.153695 -0.186344 23 8 0 1.744167 -1.153700 -0.186199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063079 1.0592316 0.9899865 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 656.3017648258 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: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\exo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000024 0.006236 -0.000007 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.486813206 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008262866 0.006049425 0.001195521 2 6 -0.008258495 -0.006050488 0.001193383 3 6 0.008650603 -0.000582200 -0.003671555 4 6 -0.000206118 0.002874564 0.004856229 5 6 -0.000208016 -0.002876183 0.004859406 6 6 0.008647310 0.000591874 -0.003672633 7 1 0.000581908 -0.000240038 -0.001146754 8 1 0.000581264 0.000240473 -0.001145876 9 1 -0.002392212 0.000227436 0.000484705 10 1 -0.003326613 0.000541113 -0.001798383 11 1 -0.003323570 -0.000539976 -0.001798669 12 1 -0.002389150 -0.000226727 0.000483190 13 1 0.001507302 0.000581701 -0.001409090 14 1 0.001507975 -0.000582626 -0.001408032 15 6 -0.007252283 -0.000005718 -0.007838418 16 6 -0.000806506 -0.009565399 0.009112020 17 6 -0.000830894 0.009554079 0.009133509 18 1 0.000422979 -0.000000651 0.003741665 19 1 0.001631091 0.002791288 -0.004254601 20 1 0.001640244 -0.002790753 -0.004254877 21 1 0.003959860 0.000003752 0.000138173 22 8 0.004059927 -0.005745452 -0.001402953 23 8 0.004066258 0.005750507 -0.001395962 ------------------------------------------------------------------- Cartesian Forces: Max 0.009565399 RMS 0.004103785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005757031 RMS 0.001409275 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02290 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04729 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08865 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15490 0.16235 Eigenvalues --- 0.16921 0.18898 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29835 0.30385 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38925 Eigenvalues --- 0.40713 0.40994 0.43289 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D95 1 -0.55587 -0.55569 -0.18266 0.18263 -0.14311 D98 R23 D85 D87 D8 1 0.14311 0.13455 -0.11442 0.11439 0.11015 RFO step: Lambda0=7.675921417D-04 Lambda=-3.69094796D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753000 RMS(Int)= 0.00035356 Iteration 2 RMS(Cart)= 0.00034737 RMS(Int)= 0.00016670 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016670 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 2.62416 0.00576 0.00000 -0.00476 -0.00489 2.61927 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62413 0.00576 0.00000 -0.00474 -0.00487 2.61927 R5 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R6 2.85709 0.00125 0.00000 0.00510 0.00514 2.86223 R7 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R8 4.22808 0.00083 0.00000 0.12817 0.12830 4.35639 R9 2.93271 0.00133 0.00000 0.01204 0.01197 2.94468 R10 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R11 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R12 2.85711 0.00125 0.00000 0.00508 0.00513 2.86224 R13 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R14 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R15 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R16 4.22739 0.00083 0.00000 0.12860 0.12873 4.35612 R17 4.34887 0.00153 0.00000 0.07396 0.07395 4.42283 R18 4.34888 0.00153 0.00000 0.07400 0.07400 4.42288 R19 2.07565 -0.00056 0.00000 0.00031 0.00031 2.07597 R20 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R21 2.70707 -0.00402 0.00000 -0.01496 -0.01507 2.69199 R22 2.70706 -0.00402 0.00000 -0.01496 -0.01508 2.69198 R23 2.63023 0.00241 0.00000 -0.00819 -0.00776 2.62247 R24 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R25 2.64273 -0.00220 0.00000 -0.01147 -0.01147 2.63126 R26 2.03225 0.00090 0.00000 0.00291 0.00291 2.03517 R27 2.64268 -0.00220 0.00000 -0.01144 -0.01144 2.63125 A1 2.06412 -0.00015 0.00000 0.00347 0.00335 2.06747 A2 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A3 2.10598 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A4 2.06416 -0.00015 0.00000 0.00345 0.00333 2.06748 A5 2.09461 0.00001 0.00000 -0.00354 -0.00381 2.09080 A6 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A7 2.09880 -0.00030 0.00000 0.00093 0.00116 2.09997 A8 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A9 1.70006 0.00292 0.00000 0.02262 0.02249 1.72255 A10 2.01370 0.00020 0.00000 0.00481 0.00491 2.01861 A11 1.66303 -0.00130 0.00000 -0.02533 -0.02529 1.63774 A12 1.71637 0.00019 0.00000 0.01640 0.01663 1.73300 A13 1.96755 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A14 1.92198 -0.00001 0.00000 -0.00742 -0.00718 1.91480 A15 1.87863 0.00009 0.00000 -0.00032 -0.00036 1.87827 A16 1.93722 0.00030 0.00000 0.01026 0.01012 1.94733 A17 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A18 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A19 1.96756 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A20 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A21 1.90925 0.00015 0.00000 -0.00232 -0.00216 1.90709 A22 1.92198 -0.00001 0.00000 -0.00740 -0.00715 1.91483 A23 1.87862 0.00009 0.00000 -0.00033 -0.00037 1.87824 A24 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A25 2.09873 -0.00030 0.00000 0.00097 0.00120 2.09993 A26 2.09357 -0.00069 0.00000 -0.01168 -0.01210 2.08146 A27 1.70012 0.00292 0.00000 0.02258 0.02245 1.72257 A28 2.01368 0.00020 0.00000 0.00482 0.00492 2.01861 A29 1.66317 -0.00130 0.00000 -0.02538 -0.02534 1.63783 A30 1.71642 0.00018 0.00000 0.01633 0.01655 1.73297 A31 2.15137 0.00000 0.00000 0.00513 0.00496 2.15633 A32 2.15131 0.00000 0.00000 0.00514 0.00496 2.15628 A33 1.96630 -0.00221 0.00000 -0.04333 -0.04330 1.92300 A34 1.90586 0.00048 0.00000 0.01020 0.01012 1.91597 A35 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A36 1.90547 -0.00011 0.00000 0.01088 0.01093 1.91640 A37 1.90544 -0.00010 0.00000 0.01091 0.01096 1.91640 A38 1.87258 0.00166 0.00000 0.00328 0.00294 1.87552 A39 1.87242 -0.00033 0.00000 -0.00664 -0.00663 1.86579 A40 1.53734 0.00144 0.00000 0.00823 0.00773 1.54507 A41 1.81105 0.00234 0.00000 0.03135 0.03127 1.84232 A42 2.26371 -0.00235 0.00000 -0.03647 -0.03629 2.22742 A43 1.90426 -0.00096 0.00000 -0.00061 -0.00085 1.90341 A44 1.97466 0.00161 0.00000 0.02153 0.02105 1.99571 A45 1.87211 -0.00033 0.00000 -0.00641 -0.00640 1.86571 A46 1.53709 0.00144 0.00000 0.00842 0.00793 1.54502 A47 1.81106 0.00234 0.00000 0.03138 0.03130 1.84237 A48 2.26385 -0.00235 0.00000 -0.03659 -0.03641 2.22745 A49 1.90431 -0.00096 0.00000 -0.00065 -0.00090 1.90341 A50 1.97480 0.00161 0.00000 0.02143 0.02094 1.99574 A51 1.06676 -0.00019 0.00000 -0.00786 -0.00795 1.05882 A52 1.81129 -0.00015 0.00000 -0.00279 -0.00278 1.80851 A53 1.81140 -0.00015 0.00000 -0.00284 -0.00283 1.80858 A54 1.86999 0.00008 0.00000 -0.00301 -0.00316 1.86682 A55 1.87000 0.00008 0.00000 -0.00302 -0.00317 1.86682 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D2 2.93776 -0.00118 0.00000 -0.03708 -0.03724 2.90052 D3 -2.93784 0.00118 0.00000 0.03716 0.03732 -2.90052 D4 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D5 0.60686 0.00163 0.00000 -0.00770 -0.00758 0.59928 D6 -2.96561 -0.00042 0.00000 -0.02215 -0.02187 -2.98748 D7 -1.14850 0.00144 0.00000 0.00813 0.00825 -1.14025 D8 -2.73992 0.00045 0.00000 -0.04468 -0.04466 -2.78459 D9 -0.02920 -0.00160 0.00000 -0.05913 -0.05895 -0.08815 D10 1.78791 0.00025 0.00000 -0.02885 -0.02884 1.75907 D11 -0.60670 -0.00163 0.00000 0.00760 0.00748 -0.59921 D12 2.96549 0.00042 0.00000 0.02224 0.02195 2.98744 D13 1.14847 -0.00144 0.00000 -0.00816 -0.00827 1.14020 D14 2.74005 -0.00045 0.00000 0.04460 0.04458 2.78463 D15 0.02905 0.00160 0.00000 0.05923 0.05905 0.08810 D16 -1.78797 -0.00026 0.00000 0.02884 0.02883 -1.75914 D17 0.57567 0.00147 0.00000 -0.00833 -0.00821 0.56746 D18 2.74956 0.00157 0.00000 -0.00065 -0.00066 2.74890 D19 -1.53143 0.00147 0.00000 -0.00514 -0.00509 -1.53652 D20 -2.97775 -0.00069 0.00000 -0.02619 -0.02618 -3.00392 D21 -0.80385 -0.00059 0.00000 -0.01850 -0.01863 -0.82248 D22 1.19834 -0.00070 0.00000 -0.02299 -0.02306 1.17529 D23 -1.20037 -0.00110 0.00000 -0.01959 -0.01937 -1.21974 D24 0.97352 -0.00100 0.00000 -0.01190 -0.01182 0.96170 D25 2.97572 -0.00110 0.00000 -0.01640 -0.01625 2.95947 D26 -0.99968 0.00104 0.00000 0.01175 0.01161 -0.98807 D27 1.29052 -0.00100 0.00000 -0.02569 -0.02574 1.26479 D28 -3.01395 0.00118 0.00000 0.00072 0.00080 -3.01315 D29 1.12060 0.00101 0.00000 0.01166 0.01142 1.13202 D30 -2.87238 -0.00103 0.00000 -0.02578 -0.02592 -2.89831 D31 -0.89367 0.00115 0.00000 0.00063 0.00062 -0.89306 D32 -3.12664 0.00097 0.00000 0.01417 0.01384 -3.11280 D33 -0.83644 -0.00107 0.00000 -0.02327 -0.02351 -0.85995 D34 1.14227 0.00111 0.00000 0.00314 0.00304 1.14531 D35 0.00018 0.00000 0.00000 -0.00007 -0.00007 0.00011 D36 2.16572 -0.00007 0.00000 -0.00207 -0.00198 2.16374 D37 -2.08930 0.00004 0.00000 0.00202 0.00207 -2.08723 D38 -2.16534 0.00007 0.00000 0.00194 0.00186 -2.16349 D39 0.00020 0.00000 0.00000 -0.00005 -0.00005 0.00014 D40 2.02836 0.00011 0.00000 0.00403 0.00399 2.03236 D41 2.08967 -0.00004 0.00000 -0.00214 -0.00219 2.08748 D42 -2.02798 -0.00011 0.00000 -0.00414 -0.00409 -2.03207 D43 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00014 D44 -1.74737 -0.00017 0.00000 -0.02728 -0.02732 -1.77469 D45 0.44387 -0.00046 0.00000 -0.02545 -0.02568 0.41820 D46 2.51183 -0.00020 0.00000 -0.02305 -0.02316 2.48867 D47 -0.57598 -0.00147 0.00000 0.00846 0.00834 -0.56763 D48 2.97770 0.00069 0.00000 0.02614 0.02613 3.00383 D49 1.20021 0.00110 0.00000 0.01965 0.01944 1.21964 D50 -2.74989 -0.00157 0.00000 0.00078 0.00079 -2.74909 D51 0.80379 0.00059 0.00000 0.01846 0.01858 0.82237 D52 -0.97370 0.00100 0.00000 0.01197 0.01189 -0.96182 D53 1.53111 -0.00147 0.00000 0.00526 0.00521 1.53632 D54 -1.19840 0.00070 0.00000 0.02294 0.02300 -1.17539 D55 -2.97589 0.00111 0.00000 0.01645 0.01630 -2.95959 D56 -0.44417 0.00046 0.00000 0.02554 0.02577 -0.41841 D57 1.74709 0.00017 0.00000 0.02737 0.02741 1.77450 D58 -2.51212 0.00020 0.00000 0.02314 0.02325 -2.48887 D59 0.99976 -0.00104 0.00000 -0.01176 -0.01162 0.98814 D60 -1.29045 0.00100 0.00000 0.02569 0.02573 -1.26472 D61 3.01410 -0.00118 0.00000 -0.00079 -0.00087 3.01323 D62 -1.12049 -0.00101 0.00000 -0.01169 -0.01145 -1.13194 D63 2.87249 0.00103 0.00000 0.02575 0.02590 2.89838 D64 0.89386 -0.00115 0.00000 -0.00072 -0.00071 0.89315 D65 3.12673 -0.00097 0.00000 -0.01419 -0.01386 3.11287 D66 0.83652 0.00107 0.00000 0.02326 0.02350 0.86002 D67 -1.14211 -0.00112 0.00000 -0.00321 -0.00311 -1.14522 D68 -0.48442 0.00060 0.00000 0.03148 0.03147 -0.45295 D69 1.23182 0.00047 0.00000 0.02835 0.02835 1.26017 D70 0.48455 -0.00060 0.00000 -0.03152 -0.03151 0.45305 D71 -1.23150 -0.00048 0.00000 -0.02846 -0.02846 -1.25996 D72 2.59061 0.00012 0.00000 0.00452 0.00455 2.59516 D73 -2.59062 -0.00012 0.00000 -0.00451 -0.00455 -2.59516 D74 0.47009 0.00106 0.00000 0.01268 0.01272 0.48280 D75 1.57205 0.00082 0.00000 0.00364 0.00362 1.57566 D76 -1.57205 -0.00082 0.00000 -0.00363 -0.00360 -1.57566 D77 -0.47010 -0.00106 0.00000 -0.01266 -0.01270 -0.48280 D78 2.14158 0.00278 0.00000 0.06249 0.06256 2.20414 D79 -1.98485 0.00027 0.00000 0.02236 0.02238 -1.96247 D80 0.07800 0.00102 0.00000 0.04304 0.04321 0.12121 D81 -2.14166 -0.00278 0.00000 -0.06242 -0.06248 -2.20414 D82 1.98477 -0.00028 0.00000 -0.02230 -0.02232 1.96245 D83 -0.07810 -0.00102 0.00000 -0.04295 -0.04312 -0.12122 D84 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D85 -1.78469 -0.00053 0.00000 0.01241 0.01237 -1.77232 D86 1.95126 0.00209 0.00000 0.03289 0.03271 1.98397 D87 1.78517 0.00053 0.00000 -0.01283 -0.01279 1.77238 D88 0.00052 0.00000 0.00000 -0.00044 -0.00043 0.00009 D89 -2.54672 0.00262 0.00000 0.02004 0.01991 -2.52681 D90 -1.95146 -0.00209 0.00000 -0.03274 -0.03256 -1.98402 D91 2.54708 -0.00262 0.00000 -0.02034 -0.02020 2.52688 D92 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00002 D93 -1.94260 0.00021 0.00000 0.01919 0.01912 -1.92348 D94 0.04906 0.00057 0.00000 0.02669 0.02671 0.07577 D95 2.70249 -0.00289 0.00000 -0.00989 -0.01040 2.69209 D96 1.94252 -0.00021 0.00000 -0.01916 -0.01908 1.92344 D97 -0.04881 -0.00057 0.00000 -0.02691 -0.02693 -0.07574 D98 -2.70280 0.00289 0.00000 0.01013 0.01065 -2.69215 Item Value Threshold Converged? Maximum Force 0.005757 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117921 0.001800 NO RMS Displacement 0.027489 0.001200 NO Predicted change in Energy=-1.624697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905475 0.820089 0.044011 2 6 0 -2.905533 2.227144 0.044001 3 6 0 -1.963986 2.887668 0.817534 4 6 0 -1.515109 2.302830 2.140626 5 6 0 -1.515122 0.744575 2.140664 6 6 0 -1.963863 0.159668 0.817554 7 1 0 -3.470954 0.279321 -0.712369 8 1 0 -3.471064 2.767853 -0.712383 9 1 0 -1.855523 3.966678 0.717877 10 1 0 -0.531982 2.705698 2.408173 11 1 0 -0.532038 0.341711 2.408373 12 1 0 -1.855320 -0.919339 0.717947 13 1 0 -2.204759 0.381990 2.915526 14 1 0 -2.204630 2.665468 2.915566 15 6 0 1.621256 1.523640 1.044640 16 6 0 -0.062516 0.829787 -0.300291 17 6 0 -0.062477 2.217535 -0.300321 18 1 0 2.694958 1.523620 0.812291 19 1 0 -0.338854 0.172351 -1.107304 20 1 0 -0.338844 2.874977 -1.107319 21 1 0 1.469060 1.523662 2.131822 22 8 0 1.003956 2.672160 0.470915 23 8 0 1.003912 0.375135 0.470948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407055 0.000000 3 C 2.399921 1.386058 0.000000 4 C 2.920177 2.516912 1.514628 0.000000 5 C 2.516891 2.920146 2.558320 1.558255 0.000000 6 C 1.386059 2.399914 2.728000 2.558328 1.514630 7 H 1.088259 2.164673 3.378613 4.007430 3.490206 8 H 2.164672 1.088259 2.150880 3.490225 4.007398 9 H 3.384895 2.140703 1.089017 2.215510 3.538664 10 H 3.844249 3.384091 2.147994 1.095637 2.210006 11 H 3.384119 3.844294 3.326130 2.210001 1.095637 12 H 2.140706 3.384894 3.809859 3.538663 2.215506 13 H 2.988064 3.484442 3.276883 2.183052 1.098853 14 H 3.484600 2.988191 2.123446 1.098853 2.183054 15 C 4.689087 4.689138 3.842670 3.412493 3.412489 16 C 2.863748 3.186517 3.016620 3.199681 2.841758 17 C 3.186543 2.863847 2.305301 2.841767 3.199719 18 H 5.696495 5.696553 4.854525 4.482890 4.482885 19 H 2.886631 3.483607 3.703917 4.058518 3.501478 20 H 3.483636 2.886714 2.519188 3.501442 4.058527 21 H 4.898012 4.898055 3.920927 3.084225 3.084217 22 O 4.346960 3.957827 2.995875 3.044671 3.584606 23 O 3.957723 4.346951 3.904019 3.584592 3.044663 6 7 8 9 10 6 C 0.000000 7 H 2.150885 0.000000 8 H 3.378608 2.488532 0.000000 9 H 3.809855 4.272215 2.468360 0.000000 10 H 3.326052 4.925712 4.287183 2.489765 0.000000 11 H 2.148015 4.287208 4.925765 4.213048 2.363987 12 H 1.089017 2.468372 4.272219 4.886017 4.212954 13 H 2.123427 3.843879 4.523007 4.219196 2.907784 14 H 3.276989 4.523183 3.844002 2.577762 1.748375 15 C 3.842534 5.528654 5.528736 4.261830 2.809434 16 C 2.305159 3.477107 3.942603 3.753882 3.327945 17 C 3.016576 3.942610 3.477227 2.703930 2.791896 18 H 4.854379 6.472351 6.472447 5.165687 3.789102 19 H 2.519106 3.158713 4.086971 4.475320 4.337479 20 H 3.703880 4.086995 3.158838 2.612177 3.524861 21 H 3.920808 5.834512 5.834581 4.361240 2.340459 22 O 3.903937 5.210629 4.629811 3.148552 2.472489 23 O 2.995705 4.629670 5.210641 4.597448 3.397549 11 12 13 14 15 11 H 0.000000 12 H 2.489752 0.000000 13 H 1.748377 2.577774 0.000000 14 H 2.907689 4.219288 2.283478 0.000000 15 C 2.809520 4.261626 4.409305 4.409256 0.000000 16 C 2.792048 2.703774 3.889885 4.277863 2.263926 17 C 3.328097 3.753816 4.277882 3.889909 2.263928 18 H 3.789181 5.165460 5.452902 5.452847 1.098554 19 H 3.525052 2.612087 4.439449 5.087262 3.209186 20 H 4.337609 4.475279 5.087229 4.439443 3.209210 21 H 2.340487 4.361054 3.926137 3.926063 1.097783 22 O 3.397648 4.597319 4.638626 4.033780 1.424541 23 O 2.472626 3.148314 4.033805 4.638591 1.424536 16 17 18 19 20 16 C 0.000000 17 C 1.387749 0.000000 18 H 3.053343 3.053338 0.000000 19 H 1.076965 2.215938 3.835985 0.000000 20 H 2.215954 1.076965 3.836016 2.702625 0.000000 21 H 2.956748 2.956753 1.801108 3.947977 3.947987 22 O 2.264169 1.392397 2.072480 3.246992 2.082082 23 O 1.392403 2.264174 2.072479 2.082071 3.247018 21 22 23 21 H 0.000000 22 O 2.072192 0.000000 23 O 2.072192 2.297026 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 -2.103547 -0.703611 -0.716425 2 6 0 -2.103617 0.703444 -0.716484 3 6 0 -1.183604 1.364002 0.082512 4 6 0 -0.771110 0.779214 1.417416 5 6 0 -0.771112 -0.779042 1.417507 6 6 0 -1.183459 -1.363997 0.082628 7 1 0 -2.648104 -1.244409 -1.487983 8 1 0 -2.648234 1.244122 -1.488084 9 1 0 -1.072462 2.443010 -0.014174 10 1 0 0.204320 1.182100 1.711763 11 1 0 0.204278 -1.181888 1.712042 12 1 0 -1.072221 -2.443006 -0.013934 13 1 0 -1.481700 -1.141607 2.173211 14 1 0 -1.481590 1.141871 2.173178 15 6 0 2.394089 0.000016 0.407727 16 6 0 0.747772 -0.693898 -0.982770 17 6 0 0.747800 0.693850 -0.982847 18 1 0 3.473749 -0.000003 0.204858 19 1 0 0.493635 -1.351363 -1.797024 20 1 0 0.493623 1.351262 -1.797130 21 1 0 2.212187 0.000072 1.490335 22 8 0 1.792716 1.148511 -0.182720 23 8 0 1.792691 -1.148515 -0.182611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097479 1.0247976 0.9593876 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 652.1172374164 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: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\exo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000008 0.005304 0.000002 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=164757679. 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) = -500.488546742 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -0.001321773 0.000251719 -0.000002576 2 6 -0.001318944 -0.000250916 -0.000001384 3 6 0.000990226 0.000058550 -0.000512914 4 6 -0.000470540 -0.000035671 0.000446848 5 6 -0.000470712 0.000036466 0.000448770 6 6 0.000991330 -0.000058574 -0.000512300 7 1 -0.000001859 0.000009022 -0.000053486 8 1 -0.000001783 -0.000008907 -0.000053447 9 1 -0.000296684 0.000081856 0.000329199 10 1 -0.000232980 0.000223317 -0.000408599 11 1 -0.000233131 -0.000223559 -0.000410315 12 1 -0.000296932 -0.000081961 0.000328724 13 1 0.000005281 0.000012636 0.000042061 14 1 0.000004630 -0.000012569 0.000041632 15 6 0.000132011 0.000000574 -0.000640839 16 6 -0.000533483 -0.001382397 0.001107088 17 6 -0.000534251 0.001378078 0.001108826 18 1 0.000049605 0.000000081 0.000215356 19 1 0.000290027 0.000357004 -0.000552923 20 1 0.000290913 -0.000356925 -0.000552232 21 1 0.000256196 0.000000079 0.000345278 22 8 0.001350711 -0.000040271 -0.000356046 23 8 0.001352141 0.000042368 -0.000356724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382397 RMS 0.000543158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013601 RMS 0.000248949 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 --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02289 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04726 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11191 Eigenvalues --- 0.11771 0.12154 0.12715 0.15482 0.16225 Eigenvalues --- 0.16912 0.18887 0.23043 0.23907 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29812 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33978 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40705 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 -0.55812 -0.55804 -0.18001 0.17994 0.14546 D95 R23 D85 D87 D5 1 -0.14541 0.13255 -0.11206 0.11198 0.10535 RFO step: Lambda0=3.124561401D-06 Lambda=-2.23722325D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00854082 RMS(Int)= 0.00007511 Iteration 2 RMS(Cart)= 0.00006709 RMS(Int)= 0.00004259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004259 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 0.00188 2.66083 R2 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.86223 0.00009 0.00000 0.00074 0.00071 2.86295 R7 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R8 4.35639 0.00064 0.00000 0.02322 0.02324 4.37963 R9 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94499 R10 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R11 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R12 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R13 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R14 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R15 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R16 4.35612 0.00064 0.00000 0.02359 0.02361 4.37973 R17 4.42283 0.00052 0.00000 0.00068 0.00067 4.42349 R18 4.42288 0.00052 0.00000 0.00058 0.00056 4.42344 R19 2.07597 0.00000 0.00000 -0.00087 -0.00087 2.07510 R20 2.07451 0.00027 0.00000 0.00175 0.00177 2.07628 R21 2.69199 -0.00013 0.00000 0.00078 0.00075 2.69274 R22 2.69198 -0.00013 0.00000 0.00080 0.00077 2.69275 R23 2.62247 0.00089 0.00000 0.00197 0.00205 2.62451 R24 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R25 2.63126 0.00053 0.00000 0.00102 0.00108 2.63234 R26 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R27 2.63125 0.00053 0.00000 0.00105 0.00112 2.63236 A1 2.06747 -0.00010 0.00000 0.00027 0.00027 2.06774 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A4 2.06748 -0.00010 0.00000 0.00025 0.00025 2.06773 A5 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A7 2.09997 -0.00011 0.00000 -0.00063 -0.00063 2.09934 A8 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08076 A9 1.72255 0.00058 0.00000 0.00442 0.00443 1.72698 A10 2.01861 0.00000 0.00000 -0.00184 -0.00183 2.01679 A11 1.63774 -0.00025 0.00000 -0.00357 -0.00359 1.63415 A12 1.73300 0.00002 0.00000 0.00630 0.00630 1.73930 A13 1.96725 0.00007 0.00000 0.00050 0.00051 1.96775 A14 1.91480 0.00000 0.00000 -0.00491 -0.00494 1.90987 A15 1.87827 -0.00003 0.00000 0.00157 0.00159 1.87986 A16 1.94733 -0.00006 0.00000 0.00251 0.00252 1.94985 A17 1.90709 0.00000 0.00000 0.00005 0.00003 1.90713 A18 1.84367 0.00003 0.00000 0.00028 0.00030 1.84396 A19 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A20 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94985 A21 1.90709 0.00000 0.00000 0.00005 0.00004 1.90712 A22 1.91483 0.00000 0.00000 -0.00493 -0.00496 1.90987 A23 1.87824 -0.00003 0.00000 0.00160 0.00162 1.87986 A24 1.84367 0.00003 0.00000 0.00027 0.00029 1.84396 A25 2.09993 -0.00011 0.00000 -0.00058 -0.00059 2.09935 A26 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08076 A27 1.72257 0.00058 0.00000 0.00436 0.00438 1.72695 A28 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01680 A29 1.63783 -0.00025 0.00000 -0.00367 -0.00369 1.63414 A30 1.73297 0.00002 0.00000 0.00631 0.00630 1.73928 A31 2.15633 0.00021 0.00000 -0.00152 -0.00154 2.15479 A32 2.15628 0.00021 0.00000 -0.00145 -0.00147 2.15480 A33 1.92300 0.00018 0.00000 -0.00303 -0.00309 1.91991 A34 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A35 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A36 1.91640 -0.00023 0.00000 0.00258 0.00270 1.91909 A37 1.91640 -0.00023 0.00000 0.00257 0.00268 1.91909 A38 1.87552 0.00038 0.00000 -0.00164 -0.00187 1.87365 A39 1.86579 -0.00010 0.00000 -0.00150 -0.00150 1.86429 A40 1.54507 0.00016 0.00000 -0.00006 -0.00010 1.54497 A41 1.84232 0.00054 0.00000 0.01944 0.01948 1.86180 A42 2.22742 -0.00024 0.00000 -0.00792 -0.00792 2.21949 A43 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A44 1.99571 0.00010 0.00000 -0.00075 -0.00081 1.99490 A45 1.86571 -0.00010 0.00000 -0.00139 -0.00140 1.86431 A46 1.54502 0.00016 0.00000 0.00005 0.00001 1.54504 A47 1.84237 0.00054 0.00000 0.01943 0.01946 1.86183 A48 2.22745 -0.00024 0.00000 -0.00798 -0.00798 2.21947 A49 1.90341 -0.00017 0.00000 -0.00081 -0.00092 1.90249 A50 1.99574 0.00010 0.00000 -0.00079 -0.00086 1.99488 A51 1.05882 -0.00018 0.00000 0.00243 0.00242 1.06123 A52 1.80851 0.00013 0.00000 0.01409 0.01405 1.82256 A53 1.80858 0.00013 0.00000 0.01404 0.01400 1.82258 A54 1.86682 -0.00004 0.00000 -0.00114 -0.00136 1.86547 A55 1.86682 -0.00004 0.00000 -0.00115 -0.00136 1.86546 D1 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D2 2.90052 -0.00009 0.00000 -0.00128 -0.00128 2.89924 D3 -2.90052 0.00009 0.00000 0.00131 0.00131 -2.89921 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.59928 0.00025 0.00000 -0.00050 -0.00050 0.59877 D6 -2.98748 -0.00015 0.00000 -0.00872 -0.00872 -2.99619 D7 -1.14025 0.00022 0.00000 0.00130 0.00131 -1.13894 D8 -2.78459 0.00015 0.00000 -0.00189 -0.00190 -2.78648 D9 -0.08815 -0.00025 0.00000 -0.01011 -0.01011 -0.09826 D10 1.75907 0.00012 0.00000 -0.00009 -0.00008 1.75899 D11 -0.59921 -0.00025 0.00000 0.00039 0.00040 -0.59882 D12 2.98744 0.00015 0.00000 0.00878 0.00878 2.99622 D13 1.14020 -0.00022 0.00000 -0.00127 -0.00128 1.13892 D14 2.78463 -0.00015 0.00000 0.00182 0.00182 2.78646 D15 0.08810 0.00025 0.00000 0.01021 0.01020 0.09831 D16 -1.75914 -0.00012 0.00000 0.00016 0.00015 -1.75898 D17 0.56746 0.00029 0.00000 -0.00027 -0.00027 0.56719 D18 2.74890 0.00025 0.00000 -0.00036 -0.00037 2.74853 D19 -1.53652 0.00027 0.00000 -0.00169 -0.00170 -1.53821 D20 -3.00392 -0.00011 0.00000 -0.00810 -0.00810 -3.01202 D21 -0.82248 -0.00014 0.00000 -0.00819 -0.00819 -0.83067 D22 1.17529 -0.00012 0.00000 -0.00952 -0.00952 1.16577 D23 -1.21974 -0.00022 0.00000 -0.00314 -0.00315 -1.22290 D24 0.96170 -0.00025 0.00000 -0.00323 -0.00325 0.95845 D25 2.95947 -0.00023 0.00000 -0.00457 -0.00458 2.95489 D26 -0.98807 0.00011 0.00000 0.00176 0.00176 -0.98631 D27 1.26479 -0.00010 0.00000 -0.00703 -0.00704 1.25775 D28 -3.01315 0.00010 0.00000 -0.00589 -0.00587 -3.01902 D29 1.13202 0.00004 0.00000 0.00108 0.00107 1.13309 D30 -2.89831 -0.00017 0.00000 -0.00771 -0.00772 -2.90603 D31 -0.89306 0.00003 0.00000 -0.00656 -0.00656 -0.89961 D32 -3.11280 -0.00001 0.00000 -0.00058 -0.00060 -3.11340 D33 -0.85995 -0.00022 0.00000 -0.00937 -0.00940 -0.86934 D34 1.14531 -0.00002 0.00000 -0.00823 -0.00823 1.13708 D35 0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00001 D36 2.16374 0.00000 0.00000 -0.00433 -0.00436 2.15938 D37 -2.08723 0.00000 0.00000 -0.00249 -0.00250 -2.08974 D38 -2.16349 0.00000 0.00000 0.00406 0.00409 -2.15940 D39 0.00014 0.00000 0.00000 -0.00015 -0.00015 -0.00001 D40 2.03236 0.00000 0.00000 0.00169 0.00171 2.03406 D41 2.08748 0.00000 0.00000 0.00221 0.00222 2.08971 D42 -2.03207 0.00000 0.00000 -0.00200 -0.00202 -2.03409 D43 0.00014 0.00000 0.00000 -0.00016 -0.00016 -0.00002 D44 -1.77469 -0.00015 0.00000 -0.00473 -0.00469 -1.77938 D45 0.41820 -0.00011 0.00000 -0.00591 -0.00589 0.41231 D46 2.48867 -0.00013 0.00000 -0.00434 -0.00432 2.48435 D47 -0.56763 -0.00029 0.00000 0.00048 0.00048 -0.56715 D48 3.00383 0.00011 0.00000 0.00815 0.00815 3.01198 D49 1.21964 0.00022 0.00000 0.00324 0.00325 1.22289 D50 -2.74909 -0.00025 0.00000 0.00058 0.00059 -2.74850 D51 0.82237 0.00014 0.00000 0.00825 0.00826 0.83063 D52 -0.96182 0.00025 0.00000 0.00334 0.00336 -0.95846 D53 1.53632 -0.00027 0.00000 0.00192 0.00192 1.53825 D54 -1.17539 0.00012 0.00000 0.00959 0.00959 -1.16580 D55 -2.95959 0.00023 0.00000 0.00468 0.00469 -2.95490 D56 -0.41841 0.00011 0.00000 0.00613 0.00610 -0.41230 D57 1.77450 0.00016 0.00000 0.00492 0.00489 1.77939 D58 -2.48887 0.00013 0.00000 0.00455 0.00453 -2.48434 D59 0.98814 -0.00011 0.00000 -0.00180 -0.00180 0.98634 D60 -1.26472 0.00010 0.00000 0.00699 0.00700 -1.25772 D61 3.01323 -0.00010 0.00000 0.00583 0.00582 3.01905 D62 -1.13194 -0.00004 0.00000 -0.00114 -0.00113 -1.13307 D63 2.89838 0.00017 0.00000 0.00765 0.00767 2.90605 D64 0.89315 -0.00003 0.00000 0.00649 0.00649 0.89964 D65 3.11287 0.00001 0.00000 0.00053 0.00054 3.11342 D66 0.86002 0.00022 0.00000 0.00932 0.00934 0.86936 D67 -1.14522 0.00002 0.00000 0.00816 0.00816 -1.13706 D68 -0.45295 0.00014 0.00000 0.00668 0.00666 -0.44630 D69 1.26017 0.00019 0.00000 0.01584 0.01585 1.27602 D70 0.45305 -0.00014 0.00000 -0.00678 -0.00675 0.44630 D71 -1.25996 -0.00019 0.00000 -0.01602 -0.01603 -1.27600 D72 2.59516 0.00007 0.00000 -0.00333 -0.00340 2.59177 D73 -2.59516 -0.00007 0.00000 0.00334 0.00340 -2.59176 D74 0.48280 0.00017 0.00000 -0.00280 -0.00293 0.47987 D75 1.57566 0.00002 0.00000 0.00387 0.00386 1.57953 D76 -1.57566 -0.00002 0.00000 -0.00388 -0.00388 -1.57954 D77 -0.48280 -0.00017 0.00000 0.00278 0.00292 -0.47988 D78 2.20414 0.00038 0.00000 0.03673 0.03667 2.24081 D79 -1.96247 0.00043 0.00000 0.03449 0.03445 -1.92802 D80 0.12121 0.00025 0.00000 0.03807 0.03809 0.15930 D81 -2.20414 -0.00038 0.00000 -0.03671 -0.03666 -2.24080 D82 1.96245 -0.00043 0.00000 -0.03446 -0.03442 1.92803 D83 -0.12122 -0.00025 0.00000 -0.03805 -0.03807 -0.15929 D84 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D85 -1.77232 -0.00001 0.00000 0.00486 0.00487 -1.76745 D86 1.98397 0.00049 0.00000 0.02151 0.02152 2.00549 D87 1.77238 0.00001 0.00000 -0.00504 -0.00505 1.76733 D88 0.00009 0.00000 0.00000 -0.00020 -0.00020 -0.00011 D89 -2.52681 0.00050 0.00000 0.01645 0.01645 -2.51036 D90 -1.98402 -0.00049 0.00000 -0.02145 -0.02146 -2.00548 D91 2.52688 -0.00050 0.00000 -0.01661 -0.01661 2.51027 D92 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D93 -1.92348 0.00006 0.00000 0.01598 0.01593 -1.90755 D94 0.07577 0.00013 0.00000 0.02375 0.02375 0.09952 D95 2.69209 -0.00041 0.00000 0.00693 0.00690 2.69898 D96 1.92344 -0.00006 0.00000 -0.01595 -0.01589 1.90755 D97 -0.07574 -0.00013 0.00000 -0.02381 -0.02382 -0.09956 D98 -2.69215 0.00041 0.00000 -0.00679 -0.00675 -2.69891 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043262 0.001800 NO RMS Displacement 0.008527 0.001200 NO Predicted change in Energy=-1.121334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912966 0.819606 0.046396 2 6 0 -2.912982 2.227657 0.046368 3 6 0 -1.970593 2.888584 0.818975 4 6 0 -1.520382 2.302897 2.141671 5 6 0 -1.520371 0.744473 2.141707 6 6 0 -1.970592 0.158723 0.819047 7 1 0 -3.478467 0.279425 -0.710465 8 1 0 -3.478499 2.767796 -0.710510 9 1 0 -1.868644 3.968748 0.724493 10 1 0 -0.536982 2.708296 2.403811 11 1 0 -0.536963 0.339099 2.403857 12 1 0 -1.868601 -0.921440 0.724591 13 1 0 -2.207325 0.381818 2.919008 14 1 0 -2.207353 2.665580 2.918943 15 6 0 1.633046 1.523676 1.041593 16 6 0 -0.053990 0.829242 -0.298342 17 6 0 -0.054012 2.218076 -0.298349 18 1 0 2.710621 1.523671 0.830305 19 1 0 -0.333195 0.178402 -1.110108 20 1 0 -0.333157 2.868876 -1.110171 21 1 0 1.462893 1.523683 2.127060 22 8 0 1.026803 2.671713 0.454289 23 8 0 1.026806 0.375620 0.454312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408050 0.000000 3 C 2.401169 1.386305 0.000000 4 C 2.920551 2.517000 1.515006 0.000000 5 C 2.517001 2.920556 2.559205 1.558424 0.000000 6 C 1.386300 2.401171 2.729861 2.559200 1.515002 7 H 1.088313 2.165219 3.379434 4.007894 3.490744 8 H 2.165220 1.088313 2.151207 3.490743 4.007898 9 H 3.386373 2.140536 1.089071 2.214665 3.539172 10 H 3.843157 3.381409 2.144633 1.095509 2.211866 11 H 3.381406 3.843159 3.326714 2.211868 1.095510 12 H 2.140535 3.386374 3.812557 3.539170 2.214667 13 H 2.990233 3.486709 3.278728 2.183275 1.098919 14 H 3.486694 2.990214 2.125007 1.098918 2.183276 15 C 4.706629 4.706636 3.859890 3.429498 3.429496 16 C 2.879702 3.201284 3.026988 3.205562 2.848034 17 C 3.201278 2.879692 2.317602 2.848004 3.205555 18 H 5.721447 5.721456 4.876155 4.497583 4.497579 19 H 2.898941 3.491730 3.707764 4.061644 3.507723 20 H 3.491785 2.899006 2.530452 3.507749 4.061683 21 H 4.896226 4.896237 3.919550 3.083393 3.083382 22 O 4.372465 3.985660 3.027278 3.077569 3.612440 23 O 3.985639 4.372457 3.928405 3.612442 3.077574 6 7 8 9 10 6 C 0.000000 7 H 2.151201 0.000000 8 H 3.379437 2.488371 0.000000 9 H 3.812562 4.273376 2.468431 0.000000 10 H 3.326716 4.924476 4.284280 2.486397 0.000000 11 H 2.144633 4.284275 4.924479 4.215210 2.369197 12 H 1.089071 2.468427 4.273377 4.890189 4.215208 13 H 2.125006 3.846994 4.525724 4.218610 2.909979 14 H 3.278712 4.525712 3.846972 2.574604 1.748521 15 C 3.859900 5.544856 5.544871 4.282612 2.822762 16 C 2.317654 3.492734 3.956657 3.767713 3.326523 17 C 3.027010 3.956652 3.492732 2.721020 2.788412 18 H 4.876163 6.498226 6.498243 5.192231 3.798182 19 H 2.530433 3.172169 4.093602 4.482197 4.334687 20 H 3.707830 4.093653 3.172242 2.633140 3.523549 21 H 3.919545 5.832389 5.832407 4.364020 2.340812 22 O 3.928428 5.232318 4.654432 3.184167 2.499479 23 O 3.027287 4.654400 5.232312 4.622466 3.418678 11 12 13 14 15 11 H 0.000000 12 H 2.486394 0.000000 13 H 1.748518 2.574623 0.000000 14 H 2.909988 4.218608 2.283762 0.000000 15 C 2.822751 4.282594 4.424587 4.424596 0.000000 16 C 2.788438 2.721047 3.897228 4.284861 2.263571 17 C 3.326517 3.767718 4.284856 3.897192 2.263581 18 H 3.798168 5.192208 5.463763 5.463775 1.098095 19 H 3.523534 2.633105 4.448316 5.092325 3.210246 20 H 4.334709 4.482235 5.092371 4.448336 3.210235 21 H 2.340786 4.363989 3.924479 3.924501 1.098722 22 O 3.418664 4.622464 4.666695 4.066241 1.424937 23 O 2.499486 3.184148 4.066247 4.666702 1.424941 16 17 18 19 20 16 C 0.000000 17 C 1.388834 0.000000 18 H 3.065803 3.065821 0.000000 19 H 1.077271 2.212954 3.852242 0.000000 20 H 2.212940 1.077273 3.852221 2.690474 0.000000 21 H 2.943766 2.943772 1.799555 3.938905 3.938909 22 O 2.264788 1.392987 2.072350 3.242457 2.082282 23 O 1.392975 2.264798 2.072348 2.082284 3.242442 21 22 23 21 H 0.000000 22 O 2.075165 0.000000 23 O 2.075165 2.296093 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 -2.110571 -0.704021 -0.723645 2 6 0 -2.110576 0.704029 -0.723637 3 6 0 -1.194028 1.364929 0.079479 4 6 0 -0.787442 0.779205 1.416213 5 6 0 -0.787443 -0.779219 1.416209 6 6 0 -1.194049 -1.364932 0.079480 7 1 0 -2.650950 -1.244178 -1.498658 8 1 0 -2.650963 1.244193 -1.498640 9 1 0 -1.089027 2.445095 -0.011581 10 1 0 0.186834 1.184589 1.710474 11 1 0 0.186836 -1.184608 1.710460 12 1 0 -1.089023 -2.445093 -0.011609 13 1 0 -1.499523 -1.141889 2.170554 14 1 0 -1.499532 1.141873 2.170547 15 6 0 2.400362 -0.000013 0.420127 16 6 0 0.758173 -0.694399 -0.974434 17 6 0 0.758161 0.694434 -0.974406 18 1 0 3.484287 -0.000021 0.244292 19 1 0 0.505736 -1.345216 -1.794936 20 1 0 0.505795 1.345258 -1.794928 21 1 0 2.194701 -0.000032 1.499429 22 8 0 1.813714 1.148044 -0.186714 23 8 0 1.813700 -1.148049 -0.186751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093614 1.0139468 0.9497351 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 650.6375908457 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: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\exo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000030 0.002106 0.000007 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=164757679. 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) = -500.488665616 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.000038321 -0.000064099 0.000006628 2 6 0.000041255 0.000064904 0.000006532 3 6 -0.000352867 -0.000046321 -0.000024955 4 6 0.000000483 -0.000013631 0.000013910 5 6 0.000000532 0.000014048 0.000015078 6 6 -0.000350082 0.000044856 -0.000026203 7 1 -0.000016125 -0.000007297 0.000024876 8 1 -0.000015894 0.000007393 0.000024678 9 1 0.000035283 -0.000006173 0.000011140 10 1 0.000009439 -0.000088872 0.000076917 11 1 0.000008984 0.000088981 0.000076187 12 1 0.000034193 0.000005999 0.000011960 13 1 -0.000023494 0.000003386 -0.000048208 14 1 -0.000023442 -0.000003336 -0.000048096 15 6 0.000089356 -0.000000268 -0.000594873 16 6 0.000278949 0.000243934 0.000054355 17 6 0.000285197 -0.000244942 0.000052772 18 1 -0.000069482 0.000000312 -0.000028543 19 1 -0.000050074 -0.000006598 0.000045388 20 1 -0.000052191 0.000006843 0.000046874 21 1 -0.000193011 -0.000000052 -0.000109002 22 8 0.000161351 -0.000156068 0.000206260 23 8 0.000163319 0.000157001 0.000206327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594873 RMS 0.000131899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319867 RMS 0.000061501 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 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 0.04725 0.05028 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12712 0.15475 0.16217 Eigenvalues --- 0.16905 0.18873 0.22981 0.23904 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29808 0.30385 Eigenvalues --- 0.30982 0.32066 0.33282 0.33972 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40703 0.40969 0.43200 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 -0.56350 -0.56329 -0.17296 0.17293 0.14697 D95 R23 D85 D87 D5 1 -0.14695 0.13292 -0.11393 0.11389 0.10522 RFO step: Lambda0=2.369170264D-06 Lambda=-7.90070053D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185905 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R2 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62017 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62015 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.86295 -0.00004 0.00000 0.00025 0.00025 2.86320 R7 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R8 4.37963 0.00024 0.00000 -0.00216 -0.00216 4.37747 R9 2.94499 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R10 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R11 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R12 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86321 R13 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 R14 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 4.37973 0.00024 0.00000 -0.00259 -0.00259 4.37714 R17 4.42349 0.00003 0.00000 0.01169 0.01169 4.43518 R18 4.42344 0.00003 0.00000 0.01170 0.01170 4.43514 R19 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R20 2.07628 0.00007 0.00000 -0.00014 -0.00014 2.07615 R21 2.69274 -0.00032 0.00000 -0.00110 -0.00111 2.69164 R22 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69162 R23 2.62451 -0.00016 0.00000 0.00067 0.00067 2.62519 R24 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R25 2.63234 -0.00001 0.00000 -0.00014 -0.00014 2.63220 R26 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R27 2.63236 -0.00001 0.00000 -0.00020 -0.00020 2.63217 A1 2.06774 -0.00002 0.00000 -0.00024 -0.00024 2.06751 A2 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A3 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A4 2.06773 -0.00002 0.00000 -0.00020 -0.00020 2.06753 A5 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A6 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A7 2.09934 0.00002 0.00000 -0.00030 -0.00030 2.09903 A8 2.08076 -0.00001 0.00000 -0.00003 -0.00003 2.08072 A9 1.72698 0.00007 0.00000 0.00041 0.00041 1.72739 A10 2.01679 -0.00001 0.00000 -0.00040 -0.00039 2.01639 A11 1.63415 -0.00006 0.00000 0.00080 0.00080 1.63495 A12 1.73930 -0.00002 0.00000 0.00045 0.00045 1.73975 A13 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A14 1.90987 0.00000 0.00000 0.00061 0.00062 1.91048 A15 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A16 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A17 1.90713 -0.00001 0.00000 0.00026 0.00026 1.90739 A18 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A19 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A20 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94903 A21 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A22 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A23 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A24 1.84396 0.00003 0.00000 0.00037 0.00037 1.84433 A25 2.09935 0.00002 0.00000 -0.00035 -0.00035 2.09900 A26 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A27 1.72695 0.00007 0.00000 0.00050 0.00050 1.72745 A28 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A29 1.63414 -0.00006 0.00000 0.00088 0.00088 1.63502 A30 1.73928 -0.00002 0.00000 0.00048 0.00047 1.73975 A31 2.15479 0.00002 0.00000 0.00106 0.00106 2.15584 A32 2.15480 0.00002 0.00000 0.00105 0.00104 2.15584 A33 1.91991 0.00011 0.00000 0.00077 0.00078 1.92068 A34 1.91580 -0.00001 0.00000 0.00036 0.00037 1.91617 A35 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A36 1.91909 -0.00013 0.00000 -0.00111 -0.00111 1.91798 A37 1.91909 -0.00013 0.00000 -0.00109 -0.00109 1.91800 A38 1.87365 0.00017 0.00000 0.00067 0.00067 1.87431 A39 1.86429 -0.00002 0.00000 0.00000 0.00000 1.86429 A40 1.54497 -0.00007 0.00000 -0.00024 -0.00024 1.54473 A41 1.86180 0.00011 0.00000 0.00303 0.00303 1.86483 A42 2.21949 0.00003 0.00000 -0.00105 -0.00105 2.21844 A43 1.90251 -0.00002 0.00000 -0.00029 -0.00029 1.90222 A44 1.99490 -0.00001 0.00000 -0.00018 -0.00018 1.99472 A45 1.86431 -0.00002 0.00000 -0.00010 -0.00010 1.86422 A46 1.54504 -0.00007 0.00000 -0.00041 -0.00041 1.54463 A47 1.86183 0.00011 0.00000 0.00299 0.00299 1.86482 A48 2.21947 0.00003 0.00000 -0.00097 -0.00097 2.21849 A49 1.90249 -0.00002 0.00000 -0.00023 -0.00023 1.90226 A50 1.99488 -0.00001 0.00000 -0.00013 -0.00013 1.99475 A51 1.06123 -0.00005 0.00000 -0.00403 -0.00402 1.05721 A52 1.82256 0.00011 0.00000 0.00108 0.00107 1.82363 A53 1.82258 0.00011 0.00000 0.00107 0.00107 1.82365 A54 1.86547 -0.00006 0.00000 -0.00002 -0.00001 1.86546 A55 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 D1 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D2 2.89924 0.00001 0.00000 0.00072 0.00072 2.89996 D3 -2.89921 -0.00001 0.00000 -0.00080 -0.00080 -2.90000 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.59877 -0.00001 0.00000 0.00142 0.00142 0.60019 D6 -2.99619 0.00000 0.00000 -0.00071 -0.00071 -2.99690 D7 -1.13894 0.00002 0.00000 0.00015 0.00015 -1.13879 D8 -2.78648 0.00000 0.00000 0.00218 0.00218 -2.78430 D9 -0.09826 0.00001 0.00000 0.00005 0.00005 -0.09821 D10 1.75899 0.00003 0.00000 0.00091 0.00091 1.75990 D11 -0.59882 0.00001 0.00000 -0.00128 -0.00128 -0.60010 D12 2.99622 0.00000 0.00000 0.00063 0.00063 2.99685 D13 1.13892 -0.00002 0.00000 -0.00016 -0.00016 1.13877 D14 2.78646 0.00000 0.00000 -0.00210 -0.00210 2.78435 D15 0.09831 -0.00001 0.00000 -0.00019 -0.00019 0.09812 D16 -1.75898 -0.00003 0.00000 -0.00098 -0.00098 -1.75996 D17 0.56719 0.00000 0.00000 0.00121 0.00121 0.56840 D18 2.74853 -0.00001 0.00000 0.00050 0.00049 2.74903 D19 -1.53821 0.00002 0.00000 0.00113 0.00113 -1.53709 D20 -3.01202 0.00001 0.00000 -0.00055 -0.00054 -3.01256 D21 -0.83067 -0.00001 0.00000 -0.00126 -0.00126 -0.83194 D22 1.16577 0.00002 0.00000 -0.00063 -0.00063 1.16514 D23 -1.22290 -0.00005 0.00000 0.00030 0.00030 -1.22260 D24 0.95845 -0.00006 0.00000 -0.00041 -0.00042 0.95803 D25 2.95489 -0.00003 0.00000 0.00021 0.00021 2.95510 D26 -0.98631 0.00000 0.00000 -0.00005 -0.00005 -0.98636 D27 1.25775 0.00000 0.00000 -0.00126 -0.00126 1.25649 D28 -3.01902 -0.00002 0.00000 -0.00119 -0.00119 -3.02021 D29 1.13309 0.00002 0.00000 -0.00012 -0.00012 1.13298 D30 -2.90603 0.00002 0.00000 -0.00132 -0.00132 -2.90735 D31 -0.89961 0.00000 0.00000 -0.00126 -0.00126 -0.90087 D32 -3.11340 -0.00001 0.00000 -0.00027 -0.00027 -3.11367 D33 -0.86934 -0.00001 0.00000 -0.00148 -0.00148 -0.87082 D34 1.13708 -0.00003 0.00000 -0.00141 -0.00141 1.13566 D35 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00007 D36 2.15938 -0.00001 0.00000 0.00013 0.00013 2.15951 D37 -2.08974 0.00001 0.00000 0.00027 0.00027 -2.08946 D38 -2.15940 0.00001 0.00000 0.00002 0.00002 -2.15938 D39 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00007 D40 2.03406 0.00002 0.00000 0.00021 0.00021 2.03427 D41 2.08971 -0.00001 0.00000 -0.00010 -0.00010 2.08961 D42 -2.03409 -0.00002 0.00000 -0.00005 -0.00005 -2.03413 D43 -0.00002 0.00000 0.00000 0.00009 0.00009 0.00008 D44 -1.77938 0.00005 0.00000 0.00532 0.00532 -1.77406 D45 0.41231 0.00004 0.00000 0.00498 0.00498 0.41729 D46 2.48435 0.00004 0.00000 0.00507 0.00507 2.48942 D47 -0.56715 0.00000 0.00000 -0.00137 -0.00137 -0.56853 D48 3.01198 -0.00001 0.00000 0.00060 0.00059 3.01258 D49 1.22289 0.00005 0.00000 -0.00031 -0.00031 1.22258 D50 -2.74850 0.00001 0.00000 -0.00065 -0.00065 -2.74915 D51 0.83063 0.00001 0.00000 0.00132 0.00132 0.83195 D52 -0.95846 0.00006 0.00000 0.00041 0.00041 -0.95804 D53 1.53825 -0.00002 0.00000 -0.00129 -0.00129 1.53696 D54 -1.16580 -0.00002 0.00000 0.00068 0.00068 -1.16512 D55 -2.95490 0.00003 0.00000 -0.00022 -0.00022 -2.95512 D56 -0.41230 -0.00004 0.00000 -0.00509 -0.00509 -0.41739 D57 1.77939 -0.00005 0.00000 -0.00544 -0.00544 1.77395 D58 -2.48434 -0.00004 0.00000 -0.00519 -0.00519 -2.48953 D59 0.98634 0.00000 0.00000 0.00005 0.00005 0.98639 D60 -1.25772 0.00000 0.00000 0.00126 0.00126 -1.25646 D61 3.01905 0.00002 0.00000 0.00119 0.00119 3.02024 D62 -1.13307 -0.00002 0.00000 0.00012 0.00012 -1.13295 D63 2.90605 -0.00002 0.00000 0.00133 0.00133 2.90738 D64 0.89964 0.00000 0.00000 0.00126 0.00127 0.90090 D65 3.11342 0.00001 0.00000 0.00028 0.00028 3.11370 D66 0.86936 0.00001 0.00000 0.00149 0.00149 0.87085 D67 -1.13706 0.00003 0.00000 0.00142 0.00143 -1.13563 D68 -0.44630 -0.00004 0.00000 -0.00507 -0.00507 -0.45137 D69 1.27602 0.00002 0.00000 -0.00510 -0.00510 1.27092 D70 0.44630 0.00004 0.00000 0.00512 0.00512 0.45142 D71 -1.27600 -0.00002 0.00000 0.00514 0.00515 -1.27085 D72 2.59177 0.00001 0.00000 0.00193 0.00193 2.59369 D73 -2.59176 -0.00001 0.00000 -0.00194 -0.00194 -2.59370 D74 0.47987 0.00003 0.00000 0.00169 0.00169 0.48156 D75 1.57953 0.00001 0.00000 -0.00218 -0.00218 1.57735 D76 -1.57954 -0.00001 0.00000 0.00220 0.00220 -1.57734 D77 -0.47988 -0.00003 0.00000 -0.00167 -0.00167 -0.48155 D78 2.24081 0.00002 0.00000 0.00039 0.00039 2.24120 D79 -1.92802 0.00007 0.00000 0.00088 0.00088 -1.92714 D80 0.15930 -0.00006 0.00000 -0.00066 -0.00066 0.15864 D81 -2.24080 -0.00002 0.00000 -0.00042 -0.00042 -2.24122 D82 1.92803 -0.00007 0.00000 -0.00093 -0.00093 1.92710 D83 -0.15929 0.00006 0.00000 0.00062 0.00062 -0.15866 D84 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D85 -1.76745 0.00010 0.00000 0.00108 0.00108 -1.76637 D86 2.00549 0.00011 0.00000 0.00333 0.00333 2.00881 D87 1.76733 -0.00010 0.00000 -0.00080 -0.00080 1.76653 D88 -0.00011 0.00000 0.00000 0.00027 0.00027 0.00016 D89 -2.51036 0.00001 0.00000 0.00252 0.00252 -2.50784 D90 -2.00548 -0.00011 0.00000 -0.00338 -0.00338 -2.00886 D91 2.51027 -0.00001 0.00000 -0.00231 -0.00231 2.50796 D92 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D93 -1.90755 -0.00008 0.00000 -0.00184 -0.00184 -1.90939 D94 0.09952 -0.00005 0.00000 -0.00040 -0.00040 0.09912 D95 2.69898 -0.00004 0.00000 -0.00297 -0.00297 2.69602 D96 1.90755 0.00008 0.00000 0.00183 0.00183 1.90938 D97 -0.09956 0.00005 0.00000 0.00050 0.00050 -0.09905 D98 -2.69891 0.00004 0.00000 0.00277 0.00277 -2.69614 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009790 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.765685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912719 0.819738 0.045628 2 6 0 -2.912751 2.227527 0.045613 3 6 0 -1.970494 2.888313 0.818891 4 6 0 -1.522481 2.302798 2.142562 5 6 0 -1.522466 0.744605 2.142585 6 6 0 -1.970380 0.159035 0.818896 7 1 0 -3.478345 0.279282 -0.710926 8 1 0 -3.478404 2.767938 -0.710954 9 1 0 -1.868776 3.968558 0.725015 10 1 0 -0.539216 2.707371 2.406542 11 1 0 -0.539213 0.340060 2.406641 12 1 0 -1.868642 -0.921214 0.725083 13 1 0 -2.210874 0.381681 2.918416 14 1 0 -2.210839 2.665729 2.918436 15 6 0 1.636373 1.523653 1.038664 16 6 0 -0.053900 0.829037 -0.296170 17 6 0 -0.053858 2.218227 -0.296221 18 1 0 2.713416 1.523646 0.825124 19 1 0 -0.333301 0.179079 -1.108595 20 1 0 -0.333341 2.868183 -1.108614 21 1 0 1.467676 1.523687 2.124285 22 8 0 1.028822 2.671497 0.453760 23 8 0 1.028809 0.375793 0.453817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407789 0.000000 3 C 2.400985 1.386523 0.000000 4 C 2.920508 2.517085 1.515141 0.000000 5 C 2.517077 2.920487 2.558981 1.558193 0.000000 6 C 1.386533 2.400977 2.729278 2.558989 1.515148 7 H 1.088301 2.165158 3.379497 4.007795 3.490632 8 H 2.165156 1.088302 2.151443 3.490637 4.007775 9 H 3.386215 2.140715 1.089076 2.214524 3.538829 10 H 3.843253 3.381997 2.145212 1.095524 2.211087 11 H 3.382012 3.843263 3.326126 2.211084 1.095522 12 H 2.140716 3.386209 3.812042 3.538831 2.214521 13 H 2.989547 3.486083 3.278566 2.183238 1.098878 14 H 3.486165 2.989618 2.124947 1.098880 2.183237 15 C 4.709125 4.709153 3.862653 3.435697 3.435669 16 C 2.879194 3.200878 3.026105 3.205638 2.848041 17 C 3.200894 2.879272 2.316459 2.848099 3.205643 18 H 5.723329 5.723359 4.878664 4.503947 4.503921 19 H 2.897597 3.490257 3.706150 4.061324 3.507720 20 H 3.490214 2.897592 2.529021 3.507686 4.061269 21 H 4.899410 4.899430 3.922661 3.090046 3.090025 22 O 4.373938 3.987442 3.029229 3.081743 3.615815 23 O 3.987399 4.373951 3.929612 3.615838 3.081715 6 7 8 9 10 6 C 0.000000 7 H 2.151458 0.000000 8 H 3.379490 2.488656 0.000000 9 H 3.812033 4.273570 2.468684 0.000000 10 H 3.326089 4.924703 4.285006 2.487137 0.000000 11 H 2.145215 4.285022 4.924717 4.214451 2.367312 12 H 1.089077 2.468695 4.273567 4.889771 4.214417 13 H 2.124946 3.845658 4.524730 4.218261 2.909517 14 H 3.278629 4.524817 3.845730 2.573998 1.748740 15 C 3.862532 5.547060 5.547104 4.285091 2.829394 16 C 2.316284 3.493005 3.957097 3.767384 3.326909 17 C 3.026023 3.957096 3.493094 2.720388 2.789223 18 H 4.878539 6.499677 6.499726 5.194621 3.805483 19 H 2.528962 3.171669 4.092918 4.481066 4.334842 20 H 3.706032 4.092875 3.171688 2.632600 3.524850 21 H 3.922569 5.835246 5.835277 4.366607 2.346997 22 O 3.929505 5.233904 4.656281 3.186223 2.504674 23 O 3.029093 4.656220 5.233930 4.623581 3.421710 11 12 13 14 15 11 H 0.000000 12 H 2.487133 0.000000 13 H 1.748742 2.573979 0.000000 14 H 2.909469 4.218300 2.284049 0.000000 15 C 2.829386 4.284955 4.431578 4.431583 0.000000 16 C 2.789232 2.720225 3.896951 4.284801 2.263028 17 C 3.326942 3.767306 4.284800 3.897031 2.263014 18 H 3.805478 5.194478 5.471251 5.471251 1.098007 19 H 3.524939 2.632544 4.447825 5.091714 3.209084 20 H 4.334837 4.480974 5.091640 4.447822 3.209103 21 H 2.346977 4.366501 3.932754 3.932736 1.098650 22 O 3.421707 4.623472 4.670485 4.070635 1.424352 23 O 2.504694 3.186069 4.070606 4.670490 1.424346 16 17 18 19 20 16 C 0.000000 17 C 1.389190 0.000000 18 H 3.065586 3.065560 0.000000 19 H 1.077286 2.212728 3.850924 0.000000 20 H 2.212752 1.077282 3.850954 2.689105 0.000000 21 H 2.942165 2.942159 1.799913 3.937386 3.937381 22 O 2.264805 1.392882 2.072035 3.241679 2.082111 23 O 1.392899 2.264793 2.072036 2.082108 3.241705 21 22 23 21 H 0.000000 22 O 2.073817 0.000000 23 O 2.073820 2.295704 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 -2.110169 -0.703983 -0.725726 2 6 0 -2.110221 0.703806 -0.725807 3 6 0 -1.194360 1.364642 0.078519 4 6 0 -0.790855 0.779194 1.416460 5 6 0 -0.790819 -0.778999 1.416555 6 6 0 -1.194207 -1.364636 0.078653 7 1 0 -2.650171 -1.244483 -1.500747 8 1 0 -2.650264 1.244174 -1.500892 9 1 0 -1.089575 2.444884 -0.011952 10 1 0 0.183025 1.183795 1.713156 11 1 0 0.183060 -1.183517 1.713363 12 1 0 -1.089374 -2.444887 -0.011655 13 1 0 -1.504783 -1.141899 2.168946 14 1 0 -1.504781 1.142150 2.168863 15 6 0 2.403160 0.000049 0.418854 16 6 0 0.758482 -0.694655 -0.971728 17 6 0 0.758505 0.694536 -0.971842 18 1 0 3.486741 0.000050 0.241451 19 1 0 0.506415 -1.344654 -1.793013 20 1 0 0.506337 1.344451 -1.793157 21 1 0 2.198251 0.000130 1.498226 22 8 0 1.815492 1.147857 -0.186095 23 8 0 1.815510 -1.147847 -0.185932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100688 1.0129539 0.9488498 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 650.5599130059 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: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\exo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000345 -0.000009 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668692 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 0.000034944 -0.000052775 0.000005736 2 6 0.000031011 0.000052335 0.000004214 3 6 -0.000100769 -0.000009699 0.000022444 4 6 0.000006166 0.000002254 -0.000034872 5 6 0.000006394 -0.000002538 -0.000036693 6 6 -0.000106265 0.000010789 0.000023627 7 1 -0.000004701 -0.000004474 0.000007891 8 1 -0.000004818 0.000004309 0.000008077 9 1 0.000027452 -0.000005708 -0.000013759 10 1 -0.000003395 -0.000010079 0.000046266 11 1 -0.000002675 0.000009961 0.000046975 12 1 0.000028917 0.000005928 -0.000014498 13 1 -0.000012142 -0.000000404 -0.000006276 14 1 -0.000011880 0.000000272 -0.000006324 15 6 0.000095275 -0.000000075 -0.000002372 16 6 0.000057125 0.000130616 -0.000035776 17 6 0.000050136 -0.000130116 -0.000033136 18 1 -0.000003018 -0.000000290 -0.000014792 19 1 -0.000023964 -0.000017786 0.000032468 20 1 -0.000022525 0.000017889 0.000031037 21 1 -0.000016877 -0.000000050 0.000010774 22 8 -0.000011687 0.000069798 -0.000020807 23 8 -0.000012706 -0.000070158 -0.000020205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130616 RMS 0.000039353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049553 RMS 0.000012862 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 --- -0.04020 0.00052 0.00103 0.00209 0.00369 Eigenvalues --- 0.00461 0.01368 0.01440 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08874 0.09330 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15476 0.16190 Eigenvalues --- 0.16905 0.18890 0.23025 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32064 0.33287 0.33983 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40703 0.40976 0.43194 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 -0.56735 -0.56608 -0.16952 0.16881 0.14627 D95 R23 D85 D87 D11 1 -0.14561 0.13202 -0.11835 0.11739 -0.10483 RFO step: Lambda0=2.240724285D-07 Lambda=-9.70137211D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114670 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 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 2.62017 -0.00004 0.00000 0.00012 0.00012 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62015 -0.00004 0.00000 0.00023 0.00023 2.62038 R5 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R6 2.86320 -0.00001 0.00000 -0.00002 -0.00002 2.86318 R7 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R8 4.37747 0.00004 0.00000 -0.00258 -0.00258 4.37489 R9 2.94456 -0.00001 0.00000 -0.00006 -0.00007 2.94449 R10 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R11 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R12 2.86321 -0.00001 0.00000 -0.00010 -0.00010 2.86312 R13 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R14 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R15 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R16 4.37714 0.00004 0.00000 -0.00074 -0.00074 4.37640 R17 4.43518 0.00001 0.00000 0.00838 0.00839 4.44357 R18 4.43514 0.00001 0.00000 0.00834 0.00834 4.44349 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 2.69164 0.00003 0.00000 0.00030 0.00030 2.69193 R22 2.69162 0.00003 0.00000 0.00036 0.00036 2.69199 R23 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R24 2.03578 -0.00001 0.00000 -0.00005 -0.00005 2.03573 R25 2.63220 0.00002 0.00000 -0.00005 -0.00005 2.63215 R26 2.03577 -0.00001 0.00000 0.00000 0.00000 2.03577 R27 2.63217 0.00002 0.00000 0.00015 0.00015 2.63231 A1 2.06751 0.00000 0.00000 -0.00005 -0.00005 2.06746 A2 2.09046 0.00000 0.00000 0.00008 0.00008 2.09053 A3 2.09935 0.00000 0.00000 0.00001 0.00001 2.09936 A4 2.06753 0.00000 0.00000 -0.00018 -0.00018 2.06735 A5 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A6 2.09934 0.00000 0.00000 0.00007 0.00007 2.09941 A7 2.09903 0.00000 0.00000 -0.00043 -0.00043 2.09860 A8 2.08072 0.00000 0.00000 0.00011 0.00011 2.08083 A9 1.72739 0.00000 0.00000 0.00013 0.00013 1.72752 A10 2.01639 0.00000 0.00000 -0.00001 -0.00001 2.01638 A11 1.63495 0.00000 0.00000 0.00111 0.00111 1.63606 A12 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73927 A13 1.96758 0.00000 0.00000 -0.00005 -0.00005 1.96754 A14 1.91048 0.00001 0.00000 0.00062 0.00063 1.91111 A15 1.87966 -0.00001 0.00000 -0.00028 -0.00028 1.87937 A16 1.94904 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A17 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A18 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A19 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A20 1.94903 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A21 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A22 1.91048 0.00001 0.00000 0.00062 0.00062 1.91110 A23 1.87965 -0.00001 0.00000 -0.00021 -0.00021 1.87944 A24 1.84433 0.00000 0.00000 -0.00010 -0.00010 1.84423 A25 2.09900 0.00000 0.00000 -0.00024 -0.00024 2.09876 A26 2.08071 0.00000 0.00000 0.00018 0.00018 2.08088 A27 1.72745 0.00000 0.00000 -0.00023 -0.00023 1.72722 A28 2.01638 0.00000 0.00000 0.00007 0.00008 2.01645 A29 1.63502 0.00000 0.00000 0.00070 0.00070 1.63572 A30 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A31 2.15584 0.00001 0.00000 -0.00004 -0.00005 2.15579 A32 2.15584 0.00001 0.00000 0.00006 0.00006 2.15590 A33 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A34 1.91617 0.00000 0.00000 0.00000 0.00000 1.91617 A35 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91613 A36 1.91798 -0.00001 0.00000 -0.00006 -0.00006 1.91793 A37 1.91800 -0.00001 0.00000 -0.00012 -0.00012 1.91787 A38 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A39 1.86429 0.00000 0.00000 -0.00015 -0.00015 1.86414 A40 1.54473 -0.00002 0.00000 -0.00081 -0.00081 1.54392 A41 1.86483 0.00000 0.00000 0.00069 0.00069 1.86551 A42 2.21844 0.00001 0.00000 0.00014 0.00014 2.21858 A43 1.90222 0.00002 0.00000 0.00019 0.00019 1.90241 A44 1.99472 -0.00002 0.00000 -0.00011 -0.00011 1.99461 A45 1.86422 0.00000 0.00000 0.00026 0.00026 1.86448 A46 1.54463 -0.00002 0.00000 -0.00021 -0.00021 1.54442 A47 1.86482 0.00000 0.00000 0.00078 0.00078 1.86560 A48 2.21849 0.00001 0.00000 -0.00017 -0.00017 2.21832 A49 1.90226 0.00002 0.00000 -0.00001 -0.00001 1.90225 A50 1.99475 -0.00002 0.00000 -0.00030 -0.00030 1.99444 A51 1.05721 -0.00001 0.00000 -0.00235 -0.00235 1.05486 A52 1.82363 0.00001 0.00000 -0.00005 -0.00006 1.82358 A53 1.82365 0.00001 0.00000 -0.00015 -0.00015 1.82349 A54 1.86546 -0.00001 0.00000 0.00002 0.00002 1.86548 A55 1.86546 -0.00001 0.00000 -0.00002 -0.00002 1.86545 D1 -0.00004 0.00000 0.00000 0.00024 0.00024 0.00020 D2 2.89996 0.00000 0.00000 0.00018 0.00018 2.90014 D3 -2.90000 0.00000 0.00000 0.00006 0.00006 -2.89994 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60019 0.00000 0.00000 0.00066 0.00066 0.60085 D6 -2.99690 0.00001 0.00000 0.00072 0.00072 -2.99619 D7 -1.13879 0.00000 0.00000 0.00004 0.00004 -1.13875 D8 -2.78430 0.00000 0.00000 0.00085 0.00085 -2.78345 D9 -0.09821 0.00001 0.00000 0.00091 0.00091 -0.09730 D10 1.75990 0.00000 0.00000 0.00023 0.00023 1.76013 D11 -0.60010 0.00000 0.00000 -0.00123 -0.00123 -0.60133 D12 2.99685 -0.00001 0.00000 -0.00040 -0.00040 2.99645 D13 1.13877 0.00000 0.00000 0.00006 0.00006 1.13883 D14 2.78435 0.00000 0.00000 -0.00117 -0.00117 2.78319 D15 0.09812 -0.00001 0.00000 -0.00034 -0.00034 0.09778 D16 -1.75996 0.00000 0.00000 0.00012 0.00012 -1.75984 D17 0.56840 0.00000 0.00000 0.00130 0.00130 0.56970 D18 2.74903 0.00000 0.00000 0.00155 0.00155 2.75058 D19 -1.53709 0.00000 0.00000 0.00166 0.00166 -1.53543 D20 -3.01256 0.00001 0.00000 0.00054 0.00054 -3.01202 D21 -0.83194 0.00001 0.00000 0.00079 0.00079 -0.83115 D22 1.16514 0.00001 0.00000 0.00089 0.00089 1.16603 D23 -1.22260 0.00000 0.00000 0.00055 0.00055 -1.22205 D24 0.95803 0.00000 0.00000 0.00080 0.00080 0.95883 D25 2.95510 0.00000 0.00000 0.00091 0.00091 2.95601 D26 -0.98636 0.00000 0.00000 -0.00018 -0.00018 -0.98654 D27 1.25649 0.00000 0.00000 -0.00038 -0.00038 1.25611 D28 -3.02021 -0.00002 0.00000 -0.00068 -0.00068 -3.02089 D29 1.13298 0.00000 0.00000 -0.00034 -0.00035 1.13263 D30 -2.90735 0.00001 0.00000 -0.00055 -0.00055 -2.90790 D31 -0.90087 -0.00002 0.00000 -0.00085 -0.00085 -0.90172 D32 -3.11367 0.00000 0.00000 -0.00019 -0.00019 -3.11386 D33 -0.87082 0.00001 0.00000 -0.00039 -0.00039 -0.87121 D34 1.13566 -0.00002 0.00000 -0.00069 -0.00069 1.13497 D35 0.00007 0.00000 0.00000 -0.00043 -0.00043 -0.00036 D36 2.15951 0.00001 0.00000 0.00024 0.00024 2.15975 D37 -2.08946 0.00001 0.00000 -0.00003 -0.00003 -2.08950 D38 -2.15938 -0.00001 0.00000 -0.00111 -0.00111 -2.16049 D39 0.00007 0.00000 0.00000 -0.00044 -0.00044 -0.00038 D40 2.03427 0.00000 0.00000 -0.00071 -0.00071 2.03356 D41 2.08961 -0.00001 0.00000 -0.00089 -0.00089 2.08872 D42 -2.03413 0.00000 0.00000 -0.00023 -0.00022 -2.03436 D43 0.00008 0.00000 0.00000 -0.00049 -0.00049 -0.00042 D44 -1.77406 0.00001 0.00000 0.00360 0.00360 -1.77045 D45 0.41729 0.00001 0.00000 0.00390 0.00390 0.42119 D46 2.48942 0.00001 0.00000 0.00366 0.00366 2.49308 D47 -0.56853 0.00000 0.00000 -0.00051 -0.00051 -0.56903 D48 3.01258 -0.00001 0.00000 -0.00059 -0.00059 3.01199 D49 1.22258 0.00000 0.00000 -0.00040 -0.00040 1.22218 D50 -2.74915 0.00000 0.00000 -0.00075 -0.00075 -2.74990 D51 0.83195 -0.00001 0.00000 -0.00084 -0.00084 0.83112 D52 -0.95804 0.00000 0.00000 -0.00065 -0.00064 -0.95869 D53 1.53696 0.00000 0.00000 -0.00084 -0.00084 1.53612 D54 -1.16512 -0.00001 0.00000 -0.00093 -0.00093 -1.16605 D55 -2.95512 0.00000 0.00000 -0.00074 -0.00074 -2.95585 D56 -0.41739 -0.00001 0.00000 -0.00323 -0.00323 -0.42062 D57 1.77395 -0.00001 0.00000 -0.00295 -0.00295 1.77099 D58 -2.48953 -0.00001 0.00000 -0.00295 -0.00295 -2.49249 D59 0.98639 0.00000 0.00000 0.00008 0.00008 0.98647 D60 -1.25646 0.00000 0.00000 0.00027 0.00027 -1.25620 D61 3.02024 0.00002 0.00000 0.00056 0.00056 3.02080 D62 -1.13295 0.00000 0.00000 0.00021 0.00021 -1.13274 D63 2.90738 -0.00001 0.00000 0.00039 0.00039 2.90777 D64 0.90090 0.00002 0.00000 0.00069 0.00069 0.90159 D65 3.11370 0.00000 0.00000 0.00006 0.00006 3.11375 D66 0.87085 -0.00001 0.00000 0.00024 0.00024 0.87109 D67 -1.13563 0.00002 0.00000 0.00053 0.00053 -1.13510 D68 -0.45137 -0.00001 0.00000 -0.00374 -0.00374 -0.45511 D69 1.27092 -0.00001 0.00000 -0.00430 -0.00430 1.26662 D70 0.45142 0.00001 0.00000 0.00344 0.00344 0.45486 D71 -1.27085 0.00001 0.00000 0.00383 0.00383 -1.26702 D72 2.59369 0.00000 0.00000 0.00129 0.00129 2.59498 D73 -2.59370 0.00000 0.00000 -0.00120 -0.00120 -2.59491 D74 0.48156 -0.00001 0.00000 0.00118 0.00118 0.48274 D75 1.57735 -0.00001 0.00000 -0.00131 -0.00131 1.57604 D76 -1.57734 0.00001 0.00000 0.00129 0.00129 -1.57605 D77 -0.48155 0.00001 0.00000 -0.00120 -0.00120 -0.48275 D78 2.24120 0.00000 0.00000 -0.00095 -0.00095 2.24025 D79 -1.92714 0.00002 0.00000 -0.00071 -0.00071 -1.92785 D80 0.15864 0.00000 0.00000 -0.00089 -0.00089 0.15775 D81 -2.24122 0.00000 0.00000 0.00107 0.00107 -2.24015 D82 1.92710 -0.00002 0.00000 0.00091 0.00091 1.92801 D83 -0.15866 0.00000 0.00000 0.00105 0.00105 -0.15762 D84 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D85 -1.76637 0.00002 0.00000 0.00017 0.00017 -1.76621 D86 2.00881 0.00001 0.00000 0.00107 0.00107 2.00988 D87 1.76653 -0.00002 0.00000 -0.00112 -0.00112 1.76541 D88 0.00016 0.00000 0.00000 -0.00098 -0.00098 -0.00081 D89 -2.50784 -0.00001 0.00000 -0.00007 -0.00008 -2.50791 D90 -2.00886 -0.00001 0.00000 -0.00079 -0.00079 -2.00966 D91 2.50796 0.00001 0.00000 -0.00065 -0.00065 2.50731 D92 -0.00004 0.00000 0.00000 0.00025 0.00025 0.00021 D93 -1.90939 -0.00001 0.00000 -0.00108 -0.00108 -1.91047 D94 0.09912 0.00000 0.00000 -0.00080 -0.00080 0.09832 D95 2.69602 0.00002 0.00000 -0.00044 -0.00044 2.69558 D96 1.90938 0.00001 0.00000 0.00111 0.00111 1.91049 D97 -0.09905 0.00000 0.00000 0.00040 0.00040 -0.09866 D98 -2.69614 -0.00002 0.00000 0.00114 0.00114 -2.69500 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006312 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-3.730288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912345 0.819777 0.045426 2 6 0 -2.912251 2.227533 0.045341 3 6 0 -1.969794 2.888108 0.818776 4 6 0 -1.523555 2.302695 2.143082 5 6 0 -1.523531 0.744536 2.143139 6 6 0 -1.970224 0.159055 0.819057 7 1 0 -3.477912 0.279263 -0.711130 8 1 0 -3.477739 2.768045 -0.711269 9 1 0 -1.867478 3.968280 0.724786 10 1 0 -0.540763 2.707133 2.409062 11 1 0 -0.540623 0.340132 2.408781 12 1 0 -1.867913 -0.921109 0.725001 13 1 0 -2.212996 0.381742 2.918115 14 1 0 -2.213350 2.665531 2.917736 15 6 0 1.637898 1.523786 1.037334 16 6 0 -0.054001 0.829105 -0.295613 17 6 0 -0.054229 2.218322 -0.295519 18 1 0 2.714534 1.523810 0.821784 19 1 0 -0.334091 0.179075 -1.107711 20 1 0 -0.333930 2.868163 -1.107928 21 1 0 1.470988 1.523744 2.123241 22 8 0 1.029154 2.671740 0.453502 23 8 0 1.029246 0.375756 0.453486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400930 1.386646 0.000000 4 C 2.920264 2.516871 1.515131 0.000000 5 C 2.516916 2.920373 2.558903 1.558158 0.000000 6 C 1.386597 2.400969 2.729052 2.558856 1.515096 7 H 1.088301 2.165174 3.379513 4.007532 3.490407 8 H 2.165180 1.088296 2.151593 3.490373 4.007638 9 H 3.386199 2.140886 1.089070 2.214502 3.538721 10 H 3.843604 3.382477 2.145668 1.095535 2.210958 11 H 3.382391 3.843533 3.326082 2.210973 1.095544 12 H 2.140874 3.386225 3.811732 3.538706 2.214517 13 H 2.988864 3.485503 3.278451 2.183132 1.098895 14 H 3.485049 2.988470 2.124733 1.098888 2.183134 15 C 4.710013 4.709900 3.863234 3.438628 3.438702 16 C 2.878632 3.200225 3.025163 3.205976 2.848540 17 C 3.200156 2.878291 2.315092 2.848299 3.205924 18 H 5.723649 5.723530 4.878959 4.507093 4.507155 19 H 2.896138 3.488927 3.704825 4.061063 3.507497 20 H 3.489174 2.896235 2.527576 3.507710 4.061328 21 H 4.901682 4.901608 3.924550 3.094260 3.094302 22 O 4.373980 3.987303 3.028849 3.083374 3.617346 23 O 3.987456 4.373906 3.929324 3.617267 3.083439 6 7 8 9 10 6 C 0.000000 7 H 2.151522 0.000000 8 H 3.379545 2.488782 0.000000 9 H 3.811775 4.273664 2.468959 0.000000 10 H 3.326285 4.925140 4.285558 2.487458 0.000000 11 H 2.145639 4.285466 4.925050 4.214242 2.367001 12 H 1.089067 2.468899 4.273671 4.889388 4.214442 13 H 2.124753 3.844729 4.523986 4.218214 2.909114 14 H 3.278107 4.523501 3.844329 2.574064 1.748722 15 C 3.863765 5.547746 5.547570 4.284961 2.833462 16 C 2.315894 3.492585 3.956543 3.766208 3.328542 17 C 3.025540 3.956550 3.492200 2.718684 2.791130 18 H 4.879499 6.499624 6.499432 5.194196 3.810073 19 H 2.527798 3.170320 4.091754 4.479664 4.336067 20 H 3.705401 4.092002 3.170316 2.630754 3.526745 21 H 3.924946 5.837294 5.837176 4.367698 2.351434 22 O 3.929819 5.233924 4.655969 3.185135 2.508008 23 O 3.029425 4.656191 5.233795 4.622861 3.424110 11 12 13 14 15 11 H 0.000000 12 H 2.487477 0.000000 13 H 1.748710 2.574151 0.000000 14 H 2.909387 4.217985 2.283790 0.000000 15 C 2.833348 4.285531 4.435199 4.435268 0.000000 16 C 2.790993 2.719407 3.897364 4.284957 2.263151 17 C 3.328275 3.766555 4.284944 3.897025 2.263222 18 H 3.809947 5.194787 5.475352 5.475452 1.098001 19 H 3.526232 2.630940 4.447318 5.091001 3.209082 20 H 4.336001 4.480102 5.091386 4.447387 3.208988 21 H 2.351393 4.368138 3.937986 3.938178 1.098659 22 O 3.423991 4.623340 4.672253 4.072630 1.424510 23 O 2.507776 3.185766 4.072661 4.672262 1.424539 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 3.065286 3.065414 0.000000 19 H 1.077261 2.212805 3.850373 0.000000 20 H 2.212685 1.077281 3.850221 2.689088 0.000000 21 H 2.942612 2.942639 1.800055 3.937701 3.937720 22 O 2.264884 1.392960 2.072169 3.241790 2.081980 23 O 1.392874 2.264946 2.072165 2.081995 3.241660 21 22 23 21 H 0.000000 22 O 2.073919 0.000000 23 O 2.073908 2.295985 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 -2.109677 -0.703490 -0.726987 2 6 0 -2.109461 0.704266 -0.726625 3 6 0 -1.193657 1.364510 0.078463 4 6 0 -0.792531 0.778641 1.416925 5 6 0 -0.792641 -0.779518 1.416491 6 6 0 -1.194327 -1.364542 0.077869 7 1 0 -2.649369 -1.243713 -1.502417 8 1 0 -2.648980 1.245068 -1.501765 9 1 0 -1.088129 2.444701 -0.011670 10 1 0 0.180733 1.182902 1.716133 11 1 0 0.180682 -1.184098 1.715110 12 1 0 -1.088984 -2.444687 -0.013012 13 1 0 -1.507964 -1.142488 2.167582 14 1 0 -1.508111 1.141301 2.167910 15 6 0 2.404458 -0.000223 0.418532 16 6 0 0.758569 -0.694327 -0.971116 17 6 0 0.758456 0.694890 -0.970592 18 1 0 3.487771 -0.000235 0.239533 19 1 0 0.506062 -1.344077 -1.792431 20 1 0 0.506458 1.345011 -1.791794 21 1 0 2.200902 -0.000589 1.498169 22 8 0 1.815914 1.147971 -0.185201 23 8 0 1.815812 -1.148014 -0.185938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100550 1.0126945 0.9486285 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 650.5228657872 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: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\exo_ts_opt_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000184 0.000189 0.000043 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668962 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011845 0.000012661 -0.000006083 2 6 0.000008651 -0.000009577 -0.000001242 3 6 -0.000000477 -0.000012192 0.000001416 4 6 -0.000006420 0.000006747 0.000007825 5 6 -0.000007041 -0.000004947 0.000015791 6 6 0.000024514 0.000005776 -0.000005204 7 1 -0.000000355 0.000001193 -0.000000500 8 1 0.000000505 -0.000000500 -0.000001447 9 1 0.000000992 -0.000000308 -0.000006087 10 1 0.000010942 0.000005479 -0.000007923 11 1 0.000007293 -0.000004923 -0.000010132 12 1 -0.000005899 -0.000000978 -0.000001871 13 1 0.000003603 0.000001555 0.000000770 14 1 0.000003159 -0.000001057 0.000001607 15 6 -0.000044061 0.000001000 -0.000039199 16 6 -0.000020776 -0.000030978 0.000020542 17 6 0.000015579 0.000028267 0.000008276 18 1 -0.000001141 0.000001357 -0.000003302 19 1 0.000007016 -0.000001999 -0.000005432 20 1 -0.000001845 0.000002027 0.000002354 21 1 -0.000010249 -0.000000051 -0.000003941 22 8 0.000010012 -0.000050392 0.000018194 23 8 0.000017841 0.000051840 0.000015586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051840 RMS 0.000014815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044157 RMS 0.000006117 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 --- -0.03929 0.00054 0.00118 0.00209 0.00369 Eigenvalues --- 0.00513 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02509 Eigenvalues --- 0.02900 0.03107 0.03312 0.03318 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16201 Eigenvalues --- 0.16906 0.18891 0.23006 0.23905 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29802 0.30385 Eigenvalues --- 0.30980 0.32066 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40703 0.40975 0.43196 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 -0.56659 -0.56355 -0.17221 0.17098 0.14893 D95 R23 D85 D87 D11 1 -0.14776 0.13150 -0.11631 0.11483 -0.10631 RFO step: Lambda0=1.069360083D-08 Lambda=-1.01235869D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037954 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 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 2.62029 0.00001 0.00000 0.00011 0.00011 2.62040 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 2.62038 0.00000 0.00000 -0.00018 -0.00018 2.62020 R5 2.05658 0.00000 0.00000 0.00001 0.00001 2.05660 R6 2.86318 0.00000 0.00000 -0.00009 -0.00009 2.86309 R7 2.05804 0.00000 0.00000 -0.00001 -0.00001 2.05804 R8 4.37489 -0.00001 0.00000 0.00260 0.00260 4.37749 R9 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R10 2.07026 0.00000 0.00000 0.00004 0.00004 2.07030 R11 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R12 2.86312 0.00000 0.00000 0.00012 0.00012 2.86323 R13 2.07028 0.00000 0.00000 -0.00001 -0.00001 2.07027 R14 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R15 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R16 4.37640 -0.00001 0.00000 -0.00215 -0.00215 4.37425 R17 4.44357 -0.00001 0.00000 -0.00149 -0.00149 4.44208 R18 4.44349 0.00000 0.00000 -0.00123 -0.00123 4.44226 R19 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R20 2.07617 0.00000 0.00000 0.00000 0.00000 2.07617 R21 2.69193 -0.00004 0.00000 -0.00009 -0.00009 2.69185 R22 2.69199 -0.00004 0.00000 -0.00026 -0.00026 2.69173 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R24 2.03573 0.00000 0.00000 0.00006 0.00006 2.03578 R25 2.63215 -0.00001 0.00000 0.00022 0.00022 2.63237 R26 2.03577 0.00000 0.00000 -0.00006 -0.00006 2.03571 R27 2.63231 -0.00002 0.00000 -0.00029 -0.00029 2.63202 A1 2.06746 0.00000 0.00000 -0.00017 -0.00017 2.06729 A2 2.09053 0.00000 0.00000 0.00002 0.00002 2.09056 A3 2.09936 0.00000 0.00000 0.00007 0.00007 2.09944 A4 2.06735 0.00000 0.00000 0.00018 0.00018 2.06753 A5 2.09055 0.00000 0.00000 -0.00003 -0.00003 2.09052 A6 2.09941 0.00000 0.00000 -0.00008 -0.00008 2.09933 A7 2.09860 0.00000 0.00000 0.00034 0.00034 2.09894 A8 2.08083 0.00000 0.00000 0.00005 0.00005 2.08088 A9 1.72752 0.00000 0.00000 -0.00050 -0.00050 1.72702 A10 2.01638 0.00000 0.00000 0.00013 0.00013 2.01651 A11 1.63606 0.00000 0.00000 -0.00064 -0.00064 1.63543 A12 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A13 1.96754 0.00000 0.00000 -0.00004 -0.00004 1.96750 A14 1.91111 -0.00001 0.00000 -0.00009 -0.00009 1.91102 A15 1.87937 0.00000 0.00000 0.00015 0.00015 1.87952 A16 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A17 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A18 1.84427 0.00000 0.00000 -0.00004 -0.00004 1.84422 A19 1.96752 0.00000 0.00000 0.00002 0.00002 1.96754 A20 1.94890 0.00000 0.00000 0.00000 0.00000 1.94890 A21 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A22 1.91110 -0.00001 0.00000 -0.00007 -0.00007 1.91103 A23 1.87944 0.00000 0.00000 -0.00005 -0.00005 1.87939 A24 1.84423 0.00000 0.00000 0.00007 0.00007 1.84431 A25 2.09876 0.00000 0.00000 -0.00017 -0.00017 2.09859 A26 2.08088 0.00000 0.00000 -0.00012 -0.00012 2.08076 A27 1.72722 0.00000 0.00000 0.00045 0.00045 1.72767 A28 2.01645 0.00000 0.00000 -0.00010 -0.00010 2.01635 A29 1.63572 0.00000 0.00000 0.00043 0.00043 1.63615 A30 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A31 2.15579 -0.00001 0.00000 0.00011 0.00011 2.15590 A32 2.15590 -0.00001 0.00000 -0.00023 -0.00023 2.15567 A33 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A34 1.91617 0.00000 0.00000 -0.00006 -0.00006 1.91611 A35 1.91613 0.00000 0.00000 0.00007 0.00007 1.91619 A36 1.91793 0.00000 0.00000 -0.00009 -0.00009 1.91783 A37 1.91787 0.00000 0.00000 0.00007 0.00007 1.91794 A38 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A39 1.86414 0.00000 0.00000 0.00051 0.00051 1.86466 A40 1.54392 0.00000 0.00000 0.00076 0.00076 1.54468 A41 1.86551 0.00001 0.00000 0.00012 0.00012 1.86563 A42 2.21858 0.00000 0.00000 -0.00032 -0.00032 2.21825 A43 1.90241 -0.00001 0.00000 -0.00030 -0.00030 1.90211 A44 1.99461 0.00000 0.00000 -0.00025 -0.00025 1.99436 A45 1.86448 0.00000 0.00000 -0.00054 -0.00054 1.86394 A46 1.54442 0.00000 0.00000 -0.00081 -0.00081 1.54361 A47 1.86560 0.00001 0.00000 -0.00014 -0.00014 1.86546 A48 2.21832 0.00000 0.00000 0.00048 0.00048 2.21880 A49 1.90225 -0.00001 0.00000 0.00021 0.00021 1.90246 A50 1.99444 0.00000 0.00000 0.00026 0.00026 1.99470 A51 1.05486 0.00001 0.00000 0.00039 0.00039 1.05525 A52 1.82358 0.00000 0.00000 0.00005 0.00005 1.82362 A53 1.82349 0.00000 0.00000 0.00031 0.00031 1.82380 A54 1.86548 0.00000 0.00000 -0.00004 -0.00004 1.86544 A55 1.86545 0.00001 0.00000 0.00005 0.00005 1.86550 D1 0.00020 0.00000 0.00000 -0.00064 -0.00064 -0.00043 D2 2.90014 0.00000 0.00000 -0.00031 -0.00031 2.89983 D3 -2.89994 0.00000 0.00000 -0.00033 -0.00033 -2.90027 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.60085 0.00000 0.00000 0.00059 0.00059 0.60145 D6 -2.99619 0.00000 0.00000 -0.00040 -0.00040 -2.99659 D7 -1.13875 0.00000 0.00000 -0.00015 -0.00015 -1.13890 D8 -2.78345 0.00000 0.00000 0.00028 0.00028 -2.78317 D9 -0.09730 0.00000 0.00000 -0.00072 -0.00072 -0.09803 D10 1.76013 0.00000 0.00000 -0.00047 -0.00047 1.75966 D11 -0.60133 0.00000 0.00000 0.00089 0.00089 -0.60044 D12 2.99645 0.00000 0.00000 -0.00042 -0.00042 2.99603 D13 1.13883 0.00000 0.00000 -0.00009 -0.00009 1.13874 D14 2.78319 0.00000 0.00000 0.00055 0.00055 2.78374 D15 0.09778 0.00000 0.00000 -0.00075 -0.00075 0.09702 D16 -1.75984 0.00000 0.00000 -0.00042 -0.00042 -1.76027 D17 0.56970 0.00000 0.00000 -0.00119 -0.00119 0.56851 D18 2.75058 0.00000 0.00000 -0.00124 -0.00124 2.74934 D19 -1.53543 0.00000 0.00000 -0.00125 -0.00125 -1.53668 D20 -3.01202 0.00000 0.00000 0.00005 0.00005 -3.01198 D21 -0.83115 0.00000 0.00000 0.00000 0.00000 -0.83115 D22 1.16603 0.00000 0.00000 -0.00002 -0.00002 1.16601 D23 -1.22205 0.00000 0.00000 -0.00028 -0.00028 -1.22233 D24 0.95883 0.00000 0.00000 -0.00033 -0.00033 0.95850 D25 2.95601 0.00000 0.00000 -0.00035 -0.00035 2.95566 D26 -0.98654 0.00000 0.00000 0.00010 0.00010 -0.98644 D27 1.25611 0.00000 0.00000 0.00020 0.00020 1.25631 D28 -3.02089 0.00000 0.00000 0.00019 0.00019 -3.02070 D29 1.13263 0.00000 0.00000 0.00022 0.00022 1.13285 D30 -2.90790 0.00000 0.00000 0.00032 0.00032 -2.90758 D31 -0.90172 0.00001 0.00000 0.00031 0.00031 -0.90141 D32 -3.11386 0.00000 0.00000 0.00020 0.00020 -3.11366 D33 -0.87121 0.00000 0.00000 0.00030 0.00030 -0.87091 D34 1.13497 0.00001 0.00000 0.00030 0.00030 1.13527 D35 -0.00036 0.00000 0.00000 0.00113 0.00113 0.00077 D36 2.15975 -0.00001 0.00000 0.00106 0.00106 2.16081 D37 -2.08950 0.00000 0.00000 0.00116 0.00116 -2.08833 D38 -2.16049 0.00001 0.00000 0.00125 0.00125 -2.15924 D39 -0.00038 0.00000 0.00000 0.00118 0.00118 0.00080 D40 2.03356 0.00000 0.00000 0.00128 0.00128 2.03484 D41 2.08872 0.00000 0.00000 0.00129 0.00129 2.09000 D42 -2.03436 0.00000 0.00000 0.00121 0.00121 -2.03315 D43 -0.00042 0.00000 0.00000 0.00132 0.00132 0.00090 D44 -1.77045 0.00000 0.00000 -0.00122 -0.00122 -1.77168 D45 0.42119 0.00000 0.00000 -0.00132 -0.00132 0.41987 D46 2.49308 0.00000 0.00000 -0.00133 -0.00133 2.49175 D47 -0.56903 0.00000 0.00000 -0.00090 -0.00090 -0.56994 D48 3.01199 0.00000 0.00000 0.00006 0.00006 3.01205 D49 1.22218 0.00000 0.00000 -0.00014 -0.00014 1.22204 D50 -2.74990 0.00000 0.00000 -0.00087 -0.00087 -2.75077 D51 0.83112 0.00000 0.00000 0.00010 0.00010 0.83121 D52 -0.95869 0.00000 0.00000 -0.00011 -0.00011 -0.95880 D53 1.53612 0.00000 0.00000 -0.00090 -0.00090 1.53522 D54 -1.16605 0.00000 0.00000 0.00007 0.00007 -1.16598 D55 -2.95585 0.00000 0.00000 -0.00014 -0.00014 -2.95599 D56 -0.42062 0.00000 0.00000 -0.00045 -0.00045 -0.42107 D57 1.77099 0.00000 0.00000 -0.00047 -0.00047 1.77052 D58 -2.49249 0.00000 0.00000 -0.00052 -0.00052 -2.49301 D59 0.98647 0.00000 0.00000 0.00012 0.00012 0.98659 D60 -1.25620 0.00000 0.00000 0.00008 0.00008 -1.25612 D61 3.02080 -0.00001 0.00000 0.00008 0.00008 3.02088 D62 -1.13274 0.00000 0.00000 0.00012 0.00012 -1.13262 D63 2.90777 0.00000 0.00000 0.00008 0.00008 2.90785 D64 0.90159 -0.00001 0.00000 0.00008 0.00008 0.90167 D65 3.11375 0.00000 0.00000 0.00012 0.00012 3.11388 D66 0.87109 0.00000 0.00000 0.00008 0.00008 0.87117 D67 -1.13510 -0.00001 0.00000 0.00009 0.00009 -1.13501 D68 -0.45511 0.00000 0.00000 0.00081 0.00081 -0.45429 D69 1.26662 0.00000 0.00000 0.00122 0.00122 1.26784 D70 0.45486 0.00000 0.00000 -0.00003 -0.00003 0.45483 D71 -1.26702 0.00000 0.00000 0.00001 0.00001 -1.26700 D72 2.59498 0.00000 0.00000 -0.00034 -0.00034 2.59464 D73 -2.59491 0.00000 0.00000 0.00013 0.00013 -2.59478 D74 0.48274 0.00000 0.00000 -0.00020 -0.00020 0.48253 D75 1.57604 0.00001 0.00000 0.00026 0.00026 1.57630 D76 -1.57605 -0.00001 0.00000 -0.00021 -0.00021 -1.57626 D77 -0.48275 0.00000 0.00000 0.00025 0.00025 -0.48250 D78 2.24025 0.00000 0.00000 0.00016 0.00016 2.24041 D79 -1.92785 0.00000 0.00000 0.00007 0.00007 -1.92778 D80 0.15775 0.00000 0.00000 0.00010 0.00010 0.15785 D81 -2.24015 0.00000 0.00000 -0.00048 -0.00048 -2.24063 D82 1.92801 0.00000 0.00000 -0.00057 -0.00057 1.92745 D83 -0.15762 0.00000 0.00000 -0.00050 -0.00050 -0.15812 D84 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D85 -1.76621 0.00000 0.00000 0.00126 0.00126 -1.76494 D86 2.00988 0.00000 0.00000 -0.00040 -0.00040 2.00949 D87 1.76541 0.00000 0.00000 0.00124 0.00124 1.76665 D88 -0.00081 0.00000 0.00000 0.00255 0.00255 0.00174 D89 -2.50791 0.00001 0.00000 0.00090 0.00090 -2.50701 D90 -2.00966 -0.00001 0.00000 -0.00031 -0.00031 -2.00996 D91 2.50731 0.00000 0.00000 0.00101 0.00101 2.50831 D92 0.00021 0.00000 0.00000 -0.00065 -0.00065 -0.00044 D93 -1.91047 0.00000 0.00000 0.00019 0.00019 -1.91027 D94 0.09832 0.00000 0.00000 0.00071 0.00071 0.09903 D95 2.69558 -0.00001 0.00000 -0.00065 -0.00065 2.69493 D96 1.91049 0.00000 0.00000 -0.00027 -0.00027 1.91022 D97 -0.09866 0.00000 0.00000 0.00033 0.00033 -0.09832 D98 -2.69500 0.00000 0.00000 -0.00118 -0.00118 -2.69618 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-4.527106D-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(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3151 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3159 -DE/DX = 0.0 ! ! R17 R(10,21) 2.3514 -DE/DX = 0.0 ! ! R18 R(11,21) 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(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.393 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4567 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7787 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2846 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4502 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7797 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2875 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2409 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2228 -DE/DX = 0.0 ! ! A9 A(2,3,17) 98.9796 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5301 -DE/DX = 0.0 ! ! A11 A(4,3,17) 93.7394 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.6527 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7316 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4984 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.6802 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.663 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.279 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6688 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7304 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6637 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2785 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4981 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6838 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6667 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2503 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2259 -DE/DX = 0.0 ! ! A27 A(1,6,16) 98.9622 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5343 -DE/DX = 0.0 ! ! A29 A(5,6,16) 93.72 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.6519 -DE/DX = 0.0 ! ! A31 A(4,10,21) 123.5179 -DE/DX = 0.0 ! ! A32 A(5,11,21) 123.524 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0596 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.7883 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.786 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.8891 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.8861 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3902 -DE/DX = 0.0 ! ! A39 A(6,16,17) 106.8076 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.4601 -DE/DX = 0.0 ! ! A41 A(6,16,23) 106.886 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1151 -DE/DX = 0.0 ! ! A43 A(17,16,23) 109.0001 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2825 -DE/DX = 0.0 ! ! A45 A(3,17,16) 106.8269 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.4888 -DE/DX = 0.0 ! ! A47 A(3,17,22) 106.8907 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1005 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9908 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2733 -DE/DX = 0.0 ! ! A51 A(10,21,11) 60.4391 -DE/DX = 0.0 ! ! A52 A(10,21,15) 104.4833 -DE/DX = 0.0 ! ! A53 A(11,21,15) 104.4783 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8839 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8822 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0116 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.1659 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -166.1543 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.4263 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.6688 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -65.2458 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -159.48 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.5752 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 100.8479 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.4534 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.684 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 65.2501 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 159.4649 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.6022 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -100.8316 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.6414 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 157.5964 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -87.9737 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.5763 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.6214 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.8086 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -70.0181 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) 54.9368 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 169.3668 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -56.5245 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 71.9699 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) -173.0843 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 64.8951 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -166.6105 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) -51.6647 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -178.4111 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) -49.9167 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) 65.0292 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0207 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 123.7445 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.7194 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.7867 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0215 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.5146 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 119.6747 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5601 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.024 -DE/DX = 0.0 ! ! D44 D(3,4,10,21) -101.4394 -DE/DX = 0.0 ! ! D45 D(5,4,10,21) 24.1321 -DE/DX = 0.0 ! ! D46 D(14,4,10,21) 142.8428 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.6032 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.5742 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) 70.0259 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -157.5579 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.6195 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) -54.9288 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 88.013 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.8097 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) -169.358 -DE/DX = 0.0 ! ! D56 D(4,5,11,21) -24.0998 -DE/DX = 0.0 ! ! D57 D(6,5,11,21) 101.4705 -DE/DX = 0.0 ! ! D58 D(13,5,11,21) -142.8089 -DE/DX = 0.0 ! ! D59 D(1,6,16,17) 56.5205 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) -71.9749 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) 173.0792 -DE/DX = 0.0 ! ! D62 D(5,6,16,17) -64.9013 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) 166.6032 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) 51.6574 -DE/DX = 0.0 ! ! D65 D(12,6,16,17) 178.405 -DE/DX = 0.0 ! ! D66 D(12,6,16,19) 49.9095 -DE/DX = 0.0 ! ! D67 D(12,6,16,23) -65.0363 -DE/DX = 0.0 ! ! D68 D(4,10,21,11) -26.0756 -DE/DX = 0.0 ! ! D69 D(4,10,21,15) 72.5719 -DE/DX = 0.0 ! ! D70 D(5,11,21,10) 26.0613 -DE/DX = 0.0 ! ! D71 D(5,11,21,15) -72.5947 -DE/DX = 0.0 ! ! D72 D(18,15,21,10) 148.6813 -DE/DX = 0.0 ! ! D73 D(18,15,21,11) -148.6772 -DE/DX = 0.0 ! ! D74 D(22,15,21,10) 27.6588 -DE/DX = 0.0 ! ! D75 D(22,15,21,11) 90.3003 -DE/DX = 0.0 ! ! D76 D(23,15,21,10) -90.301 -DE/DX = 0.0 ! ! D77 D(23,15,21,11) -27.6595 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 128.3568 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -110.4577 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) 9.0382 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -128.351 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 110.4669 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) -9.0308 -DE/DX = 0.0 ! ! D84 D(6,16,17,3) 0.001 -DE/DX = 0.0 ! ! D85 D(6,16,17,20) -101.1961 -DE/DX = 0.0 ! ! D86 D(6,16,17,22) 115.1578 -DE/DX = 0.0 ! ! D87 D(19,16,17,3) 101.1504 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0467 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) -143.6928 -DE/DX = 0.0 ! ! D90 D(23,16,17,3) -115.1448 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) 143.6581 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) 0.012 -DE/DX = 0.0 ! ! D93 D(6,16,23,15) -109.4618 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) 5.6333 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) 154.4454 -DE/DX = 0.0 ! ! D96 D(3,17,22,15) 109.463 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) -5.6525 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) -154.412 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912345 0.819777 0.045426 2 6 0 -2.912251 2.227533 0.045341 3 6 0 -1.969794 2.888108 0.818776 4 6 0 -1.523555 2.302695 2.143082 5 6 0 -1.523531 0.744536 2.143139 6 6 0 -1.970224 0.159055 0.819057 7 1 0 -3.477912 0.279263 -0.711130 8 1 0 -3.477739 2.768045 -0.711269 9 1 0 -1.867478 3.968280 0.724786 10 1 0 -0.540763 2.707133 2.409062 11 1 0 -0.540623 0.340132 2.408781 12 1 0 -1.867913 -0.921109 0.725001 13 1 0 -2.212996 0.381742 2.918115 14 1 0 -2.213350 2.665531 2.917736 15 6 0 1.637898 1.523786 1.037334 16 6 0 -0.054001 0.829105 -0.295613 17 6 0 -0.054229 2.218322 -0.295519 18 1 0 2.714534 1.523810 0.821784 19 1 0 -0.334091 0.179075 -1.107711 20 1 0 -0.333930 2.868163 -1.107928 21 1 0 1.470988 1.523744 2.123241 22 8 0 1.029154 2.671740 0.453502 23 8 0 1.029246 0.375756 0.453486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400930 1.386646 0.000000 4 C 2.920264 2.516871 1.515131 0.000000 5 C 2.516916 2.920373 2.558903 1.558158 0.000000 6 C 1.386597 2.400969 2.729052 2.558856 1.515096 7 H 1.088301 2.165174 3.379513 4.007532 3.490407 8 H 2.165180 1.088296 2.151593 3.490373 4.007638 9 H 3.386199 2.140886 1.089070 2.214502 3.538721 10 H 3.843604 3.382477 2.145668 1.095535 2.210958 11 H 3.382391 3.843533 3.326082 2.210973 1.095544 12 H 2.140874 3.386225 3.811732 3.538706 2.214517 13 H 2.988864 3.485503 3.278451 2.183132 1.098895 14 H 3.485049 2.988470 2.124733 1.098888 2.183134 15 C 4.710013 4.709900 3.863234 3.438628 3.438702 16 C 2.878632 3.200225 3.025163 3.205976 2.848540 17 C 3.200156 2.878291 2.315092 2.848299 3.205924 18 H 5.723649 5.723530 4.878959 4.507093 4.507155 19 H 2.896138 3.488927 3.704825 4.061063 3.507497 20 H 3.489174 2.896235 2.527576 3.507710 4.061328 21 H 4.901682 4.901608 3.924550 3.094260 3.094302 22 O 4.373980 3.987303 3.028849 3.083374 3.617346 23 O 3.987456 4.373906 3.929324 3.617267 3.083439 6 7 8 9 10 6 C 0.000000 7 H 2.151522 0.000000 8 H 3.379545 2.488782 0.000000 9 H 3.811775 4.273664 2.468959 0.000000 10 H 3.326285 4.925140 4.285558 2.487458 0.000000 11 H 2.145639 4.285466 4.925050 4.214242 2.367001 12 H 1.089067 2.468899 4.273671 4.889388 4.214442 13 H 2.124753 3.844729 4.523986 4.218214 2.909114 14 H 3.278107 4.523501 3.844329 2.574064 1.748722 15 C 3.863765 5.547746 5.547570 4.284961 2.833462 16 C 2.315894 3.492585 3.956543 3.766208 3.328542 17 C 3.025540 3.956550 3.492200 2.718684 2.791130 18 H 4.879499 6.499624 6.499432 5.194196 3.810073 19 H 2.527798 3.170320 4.091754 4.479664 4.336067 20 H 3.705401 4.092002 3.170316 2.630754 3.526745 21 H 3.924946 5.837294 5.837176 4.367698 2.351434 22 O 3.929819 5.233924 4.655969 3.185135 2.508008 23 O 3.029425 4.656191 5.233795 4.622861 3.424110 11 12 13 14 15 11 H 0.000000 12 H 2.487477 0.000000 13 H 1.748710 2.574151 0.000000 14 H 2.909387 4.217985 2.283790 0.000000 15 C 2.833348 4.285531 4.435199 4.435268 0.000000 16 C 2.790993 2.719407 3.897364 4.284957 2.263151 17 C 3.328275 3.766555 4.284944 3.897025 2.263222 18 H 3.809947 5.194787 5.475352 5.475452 1.098001 19 H 3.526232 2.630940 4.447318 5.091001 3.209082 20 H 4.336001 4.480102 5.091386 4.447387 3.208988 21 H 2.351393 4.368138 3.937986 3.938178 1.098659 22 O 3.423991 4.623340 4.672253 4.072630 1.424510 23 O 2.507776 3.185766 4.072661 4.672262 1.424539 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 3.065286 3.065414 0.000000 19 H 1.077261 2.212805 3.850373 0.000000 20 H 2.212685 1.077281 3.850221 2.689088 0.000000 21 H 2.942612 2.942639 1.800055 3.937701 3.937720 22 O 2.264884 1.392960 2.072169 3.241790 2.081980 23 O 1.392874 2.264946 2.072165 2.081995 3.241660 21 22 23 21 H 0.000000 22 O 2.073919 0.000000 23 O 2.073908 2.295985 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 -2.109677 -0.703490 -0.726987 2 6 0 -2.109461 0.704266 -0.726625 3 6 0 -1.193657 1.364510 0.078463 4 6 0 -0.792531 0.778641 1.416925 5 6 0 -0.792641 -0.779518 1.416491 6 6 0 -1.194327 -1.364542 0.077869 7 1 0 -2.649369 -1.243713 -1.502417 8 1 0 -2.648980 1.245068 -1.501765 9 1 0 -1.088129 2.444701 -0.011670 10 1 0 0.180733 1.182902 1.716133 11 1 0 0.180682 -1.184098 1.715110 12 1 0 -1.088984 -2.444687 -0.013012 13 1 0 -1.507964 -1.142488 2.167582 14 1 0 -1.508111 1.141301 2.167910 15 6 0 2.404458 -0.000223 0.418532 16 6 0 0.758569 -0.694327 -0.971116 17 6 0 0.758456 0.694890 -0.970592 18 1 0 3.487771 -0.000235 0.239533 19 1 0 0.506062 -1.344077 -1.792431 20 1 0 0.506458 1.345011 -1.791794 21 1 0 2.200902 -0.000589 1.498169 22 8 0 1.815914 1.147971 -0.185201 23 8 0 1.815812 -1.148014 -0.185938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100550 1.0126945 0.9486285 ********************************************************************** 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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -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 -0.44355 -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 -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 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 -- 0.84200 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 -- 1.43860 1.47573 1.49205 1.52644 1.58530 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 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 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 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906150 0.509958 -0.043940 -0.031231 -0.023529 0.553437 2 C 0.509958 4.906397 0.553307 -0.023519 -0.031228 -0.043959 3 C -0.043940 0.553307 4.999342 0.374470 -0.033024 -0.022705 4 C -0.031231 -0.023519 0.374470 5.060558 0.333676 -0.033029 5 C -0.023529 -0.031228 -0.033024 0.333676 5.060540 0.374496 6 C 0.553437 -0.043959 -0.022705 -0.033029 0.374496 4.999238 7 H 0.367128 -0.051754 0.006077 -0.000156 0.005698 -0.052126 8 H -0.051744 0.367135 -0.052128 0.005697 -0.000155 0.006076 9 H 0.007379 -0.042416 0.361914 -0.051196 0.005215 0.000137 10 H 0.001073 0.003496 -0.033809 0.352756 -0.027675 0.001390 11 H 0.003492 0.001074 0.001387 -0.027672 0.352745 -0.033807 12 H -0.042415 0.007378 0.000137 0.005215 -0.051200 0.361916 13 H -0.005863 0.001687 0.002386 -0.034066 0.375831 -0.039442 14 H 0.001690 -0.005870 -0.039438 0.375824 -0.034060 0.002382 15 C -0.000126 -0.000126 0.000261 -0.000444 -0.000445 0.000261 16 C -0.016863 -0.022848 -0.006327 -0.014427 -0.004107 0.109652 17 C -0.022828 -0.016940 0.109745 -0.004139 -0.014411 -0.006321 18 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 19 H -0.004214 0.002109 0.001041 0.000286 0.000460 -0.018621 20 H 0.002106 -0.004216 -0.018659 0.000463 0.000286 0.001042 21 H -0.000061 -0.000061 0.000713 0.000521 0.000523 0.000713 22 O 0.000474 0.000581 -0.010804 -0.004490 0.000319 -0.000388 23 O 0.000579 0.000474 -0.000389 0.000321 -0.004495 -0.010796 7 8 9 10 11 12 1 C 0.367128 -0.051744 0.007379 0.001073 0.003492 -0.042415 2 C -0.051754 0.367135 -0.042416 0.003496 0.001074 0.007378 3 C 0.006077 -0.052128 0.361914 -0.033809 0.001387 0.000137 4 C -0.000156 0.005697 -0.051196 0.352756 -0.027672 0.005215 5 C 0.005698 -0.000155 0.005215 -0.027675 0.352745 -0.051200 6 C -0.052126 0.006076 0.000137 0.001390 -0.033807 0.361916 7 H 0.624221 -0.007408 -0.000145 0.000017 -0.000199 -0.007994 8 H -0.007408 0.624211 -0.007993 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007993 0.613631 -0.000666 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000666 0.605935 -0.012410 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012410 0.605951 -0.000666 12 H -0.007994 -0.000145 -0.000004 -0.000156 -0.000666 0.613630 13 H -0.000050 -0.000001 -0.000112 0.004405 -0.042577 -0.000656 14 H -0.000001 -0.000050 -0.000656 -0.042568 0.004406 -0.000112 15 C 0.000000 0.000000 -0.000038 -0.000289 -0.000290 -0.000038 16 C 0.000632 -0.000074 0.001101 0.000554 -0.010509 -0.008900 17 C -0.000074 0.000631 -0.008913 -0.010493 0.000554 0.001098 18 H 0.000000 0.000000 0.000000 0.000258 0.000259 0.000000 19 H 0.000297 0.000020 -0.000034 -0.000050 0.000522 -0.000379 20 H 0.000020 0.000298 -0.000382 0.000522 -0.000050 -0.000034 21 H 0.000000 0.000000 0.000009 -0.001797 -0.001800 0.000009 22 O 0.000001 -0.000014 0.000524 0.013066 0.000123 -0.000011 23 O -0.000014 0.000001 -0.000011 0.000123 0.013077 0.000524 13 14 15 16 17 18 1 C -0.005863 0.001690 -0.000126 -0.016863 -0.022828 0.000006 2 C 0.001687 -0.005870 -0.000126 -0.022848 -0.016940 0.000006 3 C 0.002386 -0.039438 0.000261 -0.006327 0.109745 -0.000074 4 C -0.034066 0.375824 -0.000444 -0.014427 -0.004139 0.000065 5 C 0.375831 -0.034060 -0.000445 -0.004107 -0.014411 0.000065 6 C -0.039442 0.002382 0.000261 0.109652 -0.006321 -0.000074 7 H -0.000050 -0.000001 0.000000 0.000632 -0.000074 0.000000 8 H -0.000001 -0.000050 0.000000 -0.000074 0.000631 0.000000 9 H -0.000112 -0.000656 -0.000038 0.001101 -0.008913 0.000000 10 H 0.004405 -0.042568 -0.000289 0.000554 -0.010493 0.000258 11 H -0.042577 0.004406 -0.000290 -0.010509 0.000554 0.000259 12 H -0.000656 -0.000112 -0.000038 -0.008900 0.001098 0.000000 13 H 0.602112 -0.012450 -0.000014 0.002064 0.000341 -0.000002 14 H -0.012450 0.602101 -0.000014 0.000341 0.002066 -0.000002 15 C -0.000014 -0.000014 4.669086 -0.058167 -0.058173 0.366200 16 C 0.002064 0.000341 -0.058167 4.923666 0.490187 0.003979 17 C 0.000341 0.002066 -0.058173 0.490187 4.923756 0.003982 18 H -0.000002 -0.000002 0.366200 0.003979 0.003982 0.618342 19 H -0.000059 0.000003 0.005649 0.381022 -0.042183 0.000081 20 H 0.000003 -0.000059 0.005648 -0.042179 0.381024 0.000082 21 H 0.000088 0.000088 0.360630 0.004887 0.004882 -0.072749 22 O -0.000028 0.000029 0.255654 -0.039161 0.230606 -0.035480 23 O 0.000029 -0.000028 0.255615 0.230652 -0.039162 -0.035477 19 20 21 22 23 1 C -0.004214 0.002106 -0.000061 0.000474 0.000579 2 C 0.002109 -0.004216 -0.000061 0.000581 0.000474 3 C 0.001041 -0.018659 0.000713 -0.010804 -0.000389 4 C 0.000286 0.000463 0.000521 -0.004490 0.000321 5 C 0.000460 0.000286 0.000523 0.000319 -0.004495 6 C -0.018621 0.001042 0.000713 -0.000388 -0.010796 7 H 0.000297 0.000020 0.000000 0.000001 -0.000014 8 H 0.000020 0.000298 0.000000 -0.000014 0.000001 9 H -0.000034 -0.000382 0.000009 0.000524 -0.000011 10 H -0.000050 0.000522 -0.001797 0.013066 0.000123 11 H 0.000522 -0.000050 -0.001800 0.000123 0.013077 12 H -0.000379 -0.000034 0.000009 -0.000011 0.000524 13 H -0.000059 0.000003 0.000088 -0.000028 0.000029 14 H 0.000003 -0.000059 0.000088 0.000029 -0.000028 15 C 0.005649 0.005648 0.360630 0.255654 0.255615 16 C 0.381022 -0.042179 0.004887 -0.039161 0.230652 17 C -0.042183 0.381024 0.004882 0.230606 -0.039162 18 H 0.000081 0.000082 -0.072749 -0.035480 -0.035477 19 H 0.540693 -0.000192 -0.000393 0.002501 -0.036731 20 H -0.000192 0.540752 -0.000394 -0.036736 0.002500 21 H -0.000393 -0.000394 0.665397 -0.050904 -0.050903 22 O 0.002501 -0.036736 -0.050904 8.190633 -0.042474 23 O -0.036731 0.002500 -0.050903 -0.042474 8.190558 Mulliken charges: 1 1 C -0.110659 2 C -0.110664 3 C -0.149482 4 C -0.285485 5 C -0.285524 6 C -0.149472 7 H 0.115828 8 H 0.115824 9 H 0.122811 10 H 0.146520 11 H 0.146528 12 H 0.122802 13 H 0.146375 14 H 0.146379 15 C 0.199162 16 C 0.074826 17 C 0.074767 18 H 0.150532 19 H 0.168171 20 H 0.168154 21 H 0.140603 22 O -0.474022 23 O -0.473974 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005169 2 C 0.005160 3 C -0.026671 4 C 0.007413 5 C 0.007379 6 C -0.026670 15 C 0.490297 16 C 0.242997 17 C 0.242921 22 O -0.474022 23 O -0.473974 Electronic spatial extent (au): = 1462.9366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= -0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= -0.0010 XZ= 2.5914 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0010 XZ= 2.5914 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3441 YYY= 0.0033 ZZZ= -4.5868 XYY= -4.5873 XXY= -0.0050 XXZ= 2.3253 XZZ= 4.2953 YZZ= -0.0018 YYZ= -4.6289 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4009 YYYY= -454.0306 ZZZZ= -400.8069 XXXY= -0.0120 XXXZ= 25.2344 YYYX= 0.0008 YYYZ= -0.0011 ZZZX= -1.4107 ZZZY= 0.0074 XXYY= -270.3239 XXZZ= -230.4655 YYZZ= -137.0199 XXYZ= -0.0074 YYXZ= 2.4750 ZZXY= 0.0020 N-N= 6.505228657872D+02 E-N=-2.466014294895D+03 KE= 4.958562999110D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C9H12O2|YHW14|02-Fe b-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine||Title Card Required||0,1|C,-2.9123446124, 0.8197766428,0.0454259269|C,-2.9122507095,2.2275327324,0.0453412844|C, -1.969793629,2.8881075277,0.8187761833|C,-1.5235549929,2.3026945118,2. 1430819209|C,-1.5235312728,0.7445360223,2.1431389865|C,-1.9702235386,0 .1590553619,0.819057059|H,-3.4779123666,0.2792627552,-0.7111302905|H,- 3.4777390631,2.7680446026,-0.7112689271|H,-1.8674779676,3.9682795141,0 .7247862154|H,-0.5407625749,2.7071328386,2.4090620437|H,-0.5406231364, 0.3401320853,2.4087811254|H,-1.8679128446,-0.9211085177,0.7250012409|H ,-2.2129963998,0.3817418581,2.9181154526|H,-2.2133497781,2.6655314047, 2.9177355965|C,1.6378980006,1.5237863286,1.0373340599|C,-0.0540013895, 0.8291052883,-0.2956128018|C,-0.0542293658,2.2183224998,-0.2955187491| H,2.7145338649,1.523809787,0.8217841538|H,-0.3340909262,0.1790752298,- 1.107710609|H,-0.3339295436,2.8681633467,-1.1079280168|H,1.4709876652, 1.5237437786,2.1232407084|O,1.0291535173,2.6717404907,0.4535018277|O,1 .0292459431,0.3757555707,0.4534856092||Version=EM64W-G09RevD.01|State= 1-A|HF=-500.488669|RMSD=9.735e-009|RMSF=1.482e-005|Dipole=0.1114333,-0 .0001459,-0.1023586|Quadrupole=-1.0453657,-1.3285307,2.3738964,-0.0001 293,2.04692,0.0003175|PG=C01 [X(C9H12O2)]||@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 20 minutes 27.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 18:14:20 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=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\exo_ts_opt_ts_631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9123446124,0.8197766428,0.0454259269 C,0,-2.9122507095,2.2275327324,0.0453412844 C,0,-1.969793629,2.8881075277,0.8187761833 C,0,-1.5235549929,2.3026945118,2.1430819209 C,0,-1.5235312728,0.7445360223,2.1431389865 C,0,-1.9702235386,0.1590553619,0.819057059 H,0,-3.4779123666,0.2792627552,-0.7111302905 H,0,-3.4777390631,2.7680446026,-0.7112689271 H,0,-1.8674779676,3.9682795141,0.7247862154 H,0,-0.5407625749,2.7071328386,2.4090620437 H,0,-0.5406231364,0.3401320853,2.4087811254 H,0,-1.8679128446,-0.9211085177,0.7250012409 H,0,-2.2129963998,0.3817418581,2.9181154526 H,0,-2.2133497781,2.6655314047,2.9177355965 C,0,1.6378980006,1.5237863286,1.0373340599 C,0,-0.0540013895,0.8291052883,-0.2956128018 C,0,-0.0542293658,2.2183224998,-0.2955187491 H,0,2.7145338649,1.523809787,0.8217841538 H,0,-0.3340909262,0.1790752298,-1.107710609 H,0,-0.3339295436,2.8681633467,-1.1079280168 H,0,1.4709876652,1.5237437786,2.1232407084 O,0,1.0291535173,2.6717404907,0.4535018277 O,0,1.0292459431,0.3757555707,0.4534856092 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(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.3151 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.3159 calculate D2E/DX2 analytically ! ! R17 R(10,21) 2.3514 calculate D2E/DX2 analytically ! ! R18 R(11,21) 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(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.393 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4567 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7787 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2846 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4502 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7797 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2875 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2409 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2228 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 98.9796 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5301 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 93.7394 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 99.6527 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7316 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.4984 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6802 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.663 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.279 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6688 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7304 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.6637 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2785 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.4981 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6838 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6667 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2503 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2259 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 98.9622 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5343 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 93.72 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.6519 calculate D2E/DX2 analytically ! ! A31 A(4,10,21) 123.5179 calculate D2E/DX2 analytically ! ! A32 A(5,11,21) 123.524 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0596 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.7883 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.786 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.8891 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.8861 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3902 calculate D2E/DX2 analytically ! ! A39 A(6,16,17) 106.8076 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 88.4601 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 106.886 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1151 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 109.0001 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.2825 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 106.8269 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 88.4888 calculate D2E/DX2 analytically ! ! A47 A(3,17,22) 106.8907 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1005 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9908 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 114.2733 calculate D2E/DX2 analytically ! ! A51 A(10,21,11) 60.4391 calculate D2E/DX2 analytically ! ! A52 A(10,21,15) 104.4833 calculate D2E/DX2 analytically ! ! A53 A(11,21,15) 104.4783 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.8839 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 106.8822 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0116 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 166.1659 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -166.1543 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.4263 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.6688 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -65.2458 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -159.48 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.5752 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 100.8479 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.4534 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.684 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 65.2501 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 159.4649 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.6022 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) -100.8316 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.6414 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5964 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -87.9737 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.5763 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.6214 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.8086 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -70.0181 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) 54.9368 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) 169.3668 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -56.5245 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 71.9699 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) -173.0843 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) 64.8951 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) -166.6105 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) -51.6647 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -178.4111 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) -49.9167 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) 65.0292 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0207 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.7445 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.7194 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.7867 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0215 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.5146 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.6747 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.5601 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.024 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,21) -101.4394 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,21) 24.1321 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,21) 142.8428 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.6032 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 172.5742 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) 70.0259 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.5579 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 47.6195 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) -54.9288 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 88.013 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -66.8097 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) -169.358 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,21) -24.0998 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,21) 101.4705 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,21) -142.8089 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,17) 56.5205 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) -71.9749 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) 173.0792 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,17) -64.9013 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) 166.6032 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) 51.6574 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,17) 178.405 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) 49.9095 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) -65.0363 calculate D2E/DX2 analytically ! ! D68 D(4,10,21,11) -26.0756 calculate D2E/DX2 analytically ! ! D69 D(4,10,21,15) 72.5719 calculate D2E/DX2 analytically ! ! D70 D(5,11,21,10) 26.0613 calculate D2E/DX2 analytically ! ! D71 D(5,11,21,15) -72.5947 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,10) 148.6813 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,11) -148.6772 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,10) 27.6588 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,11) 90.3003 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,10) -90.301 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,11) -27.6595 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 128.3568 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -110.4577 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) 9.0382 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -128.351 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 110.4669 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) -9.0308 calculate D2E/DX2 analytically ! ! D84 D(6,16,17,3) 0.001 calculate D2E/DX2 analytically ! ! D85 D(6,16,17,20) -101.1961 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,22) 115.1578 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) 101.1504 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0467 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) -143.6928 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,3) -115.1448 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) 143.6581 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) 0.012 calculate D2E/DX2 analytically ! ! D93 D(6,16,23,15) -109.4618 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) 5.6333 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) 154.4454 calculate D2E/DX2 analytically ! ! D96 D(3,17,22,15) 109.463 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) -5.6525 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) -154.412 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 -2.912345 0.819777 0.045426 2 6 0 -2.912251 2.227533 0.045341 3 6 0 -1.969794 2.888108 0.818776 4 6 0 -1.523555 2.302695 2.143082 5 6 0 -1.523531 0.744536 2.143139 6 6 0 -1.970224 0.159055 0.819057 7 1 0 -3.477912 0.279263 -0.711130 8 1 0 -3.477739 2.768045 -0.711269 9 1 0 -1.867478 3.968280 0.724786 10 1 0 -0.540763 2.707133 2.409062 11 1 0 -0.540623 0.340132 2.408781 12 1 0 -1.867913 -0.921109 0.725001 13 1 0 -2.212996 0.381742 2.918115 14 1 0 -2.213350 2.665531 2.917736 15 6 0 1.637898 1.523786 1.037334 16 6 0 -0.054001 0.829105 -0.295613 17 6 0 -0.054229 2.218322 -0.295519 18 1 0 2.714534 1.523810 0.821784 19 1 0 -0.334091 0.179075 -1.107711 20 1 0 -0.333930 2.868163 -1.107928 21 1 0 1.470988 1.523744 2.123241 22 8 0 1.029154 2.671740 0.453502 23 8 0 1.029246 0.375756 0.453486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400930 1.386646 0.000000 4 C 2.920264 2.516871 1.515131 0.000000 5 C 2.516916 2.920373 2.558903 1.558158 0.000000 6 C 1.386597 2.400969 2.729052 2.558856 1.515096 7 H 1.088301 2.165174 3.379513 4.007532 3.490407 8 H 2.165180 1.088296 2.151593 3.490373 4.007638 9 H 3.386199 2.140886 1.089070 2.214502 3.538721 10 H 3.843604 3.382477 2.145668 1.095535 2.210958 11 H 3.382391 3.843533 3.326082 2.210973 1.095544 12 H 2.140874 3.386225 3.811732 3.538706 2.214517 13 H 2.988864 3.485503 3.278451 2.183132 1.098895 14 H 3.485049 2.988470 2.124733 1.098888 2.183134 15 C 4.710013 4.709900 3.863234 3.438628 3.438702 16 C 2.878632 3.200225 3.025163 3.205976 2.848540 17 C 3.200156 2.878291 2.315092 2.848299 3.205924 18 H 5.723649 5.723530 4.878959 4.507093 4.507155 19 H 2.896138 3.488927 3.704825 4.061063 3.507497 20 H 3.489174 2.896235 2.527576 3.507710 4.061328 21 H 4.901682 4.901608 3.924550 3.094260 3.094302 22 O 4.373980 3.987303 3.028849 3.083374 3.617346 23 O 3.987456 4.373906 3.929324 3.617267 3.083439 6 7 8 9 10 6 C 0.000000 7 H 2.151522 0.000000 8 H 3.379545 2.488782 0.000000 9 H 3.811775 4.273664 2.468959 0.000000 10 H 3.326285 4.925140 4.285558 2.487458 0.000000 11 H 2.145639 4.285466 4.925050 4.214242 2.367001 12 H 1.089067 2.468899 4.273671 4.889388 4.214442 13 H 2.124753 3.844729 4.523986 4.218214 2.909114 14 H 3.278107 4.523501 3.844329 2.574064 1.748722 15 C 3.863765 5.547746 5.547570 4.284961 2.833462 16 C 2.315894 3.492585 3.956543 3.766208 3.328542 17 C 3.025540 3.956550 3.492200 2.718684 2.791130 18 H 4.879499 6.499624 6.499432 5.194196 3.810073 19 H 2.527798 3.170320 4.091754 4.479664 4.336067 20 H 3.705401 4.092002 3.170316 2.630754 3.526745 21 H 3.924946 5.837294 5.837176 4.367698 2.351434 22 O 3.929819 5.233924 4.655969 3.185135 2.508008 23 O 3.029425 4.656191 5.233795 4.622861 3.424110 11 12 13 14 15 11 H 0.000000 12 H 2.487477 0.000000 13 H 1.748710 2.574151 0.000000 14 H 2.909387 4.217985 2.283790 0.000000 15 C 2.833348 4.285531 4.435199 4.435268 0.000000 16 C 2.790993 2.719407 3.897364 4.284957 2.263151 17 C 3.328275 3.766555 4.284944 3.897025 2.263222 18 H 3.809947 5.194787 5.475352 5.475452 1.098001 19 H 3.526232 2.630940 4.447318 5.091001 3.209082 20 H 4.336001 4.480102 5.091386 4.447387 3.208988 21 H 2.351393 4.368138 3.937986 3.938178 1.098659 22 O 3.423991 4.623340 4.672253 4.072630 1.424510 23 O 2.507776 3.185766 4.072661 4.672262 1.424539 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 3.065286 3.065414 0.000000 19 H 1.077261 2.212805 3.850373 0.000000 20 H 2.212685 1.077281 3.850221 2.689088 0.000000 21 H 2.942612 2.942639 1.800055 3.937701 3.937720 22 O 2.264884 1.392960 2.072169 3.241790 2.081980 23 O 1.392874 2.264946 2.072165 2.081995 3.241660 21 22 23 21 H 0.000000 22 O 2.073919 0.000000 23 O 2.073908 2.295985 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 -2.109677 -0.703490 -0.726987 2 6 0 -2.109461 0.704266 -0.726625 3 6 0 -1.193657 1.364510 0.078463 4 6 0 -0.792531 0.778641 1.416925 5 6 0 -0.792641 -0.779518 1.416491 6 6 0 -1.194327 -1.364542 0.077869 7 1 0 -2.649369 -1.243713 -1.502417 8 1 0 -2.648980 1.245068 -1.501765 9 1 0 -1.088129 2.444701 -0.011670 10 1 0 0.180733 1.182902 1.716133 11 1 0 0.180682 -1.184098 1.715110 12 1 0 -1.088984 -2.444687 -0.013012 13 1 0 -1.507964 -1.142488 2.167582 14 1 0 -1.508111 1.141301 2.167910 15 6 0 2.404458 -0.000223 0.418532 16 6 0 0.758569 -0.694327 -0.971116 17 6 0 0.758456 0.694890 -0.970592 18 1 0 3.487771 -0.000235 0.239533 19 1 0 0.506062 -1.344077 -1.792431 20 1 0 0.506458 1.345011 -1.791794 21 1 0 2.200902 -0.000589 1.498169 22 8 0 1.815914 1.147971 -0.185201 23 8 0 1.815812 -1.148014 -0.185938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100550 1.0126945 0.9486285 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 650.5228657872 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: "\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 2\exo_ts_opt_ts_631g.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=164757679. 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) = -500.488668962 A.U. after 2 cycles NFock= 2 Conv=0.76D-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. 54 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= 6.83D-13 9.90D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.83D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 405 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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -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 -0.44355 -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 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 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 -- 0.84200 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 -- 1.43860 1.47573 1.49205 1.52644 1.58530 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 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 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 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906149 0.509959 -0.043940 -0.031231 -0.023529 0.553437 2 C 0.509959 4.906396 0.553307 -0.023519 -0.031228 -0.043959 3 C -0.043940 0.553307 4.999343 0.374470 -0.033024 -0.022705 4 C -0.031231 -0.023519 0.374470 5.060558 0.333676 -0.033029 5 C -0.023529 -0.031228 -0.033024 0.333676 5.060539 0.374496 6 C 0.553437 -0.043959 -0.022705 -0.033029 0.374496 4.999238 7 H 0.367129 -0.051754 0.006077 -0.000156 0.005698 -0.052126 8 H -0.051744 0.367135 -0.052128 0.005697 -0.000155 0.006076 9 H 0.007379 -0.042416 0.361914 -0.051196 0.005215 0.000137 10 H 0.001073 0.003496 -0.033809 0.352756 -0.027675 0.001390 11 H 0.003492 0.001074 0.001387 -0.027672 0.352745 -0.033807 12 H -0.042415 0.007378 0.000137 0.005215 -0.051200 0.361916 13 H -0.005863 0.001687 0.002386 -0.034066 0.375831 -0.039442 14 H 0.001690 -0.005870 -0.039438 0.375824 -0.034060 0.002382 15 C -0.000126 -0.000126 0.000261 -0.000444 -0.000445 0.000261 16 C -0.016863 -0.022848 -0.006327 -0.014427 -0.004107 0.109653 17 C -0.022828 -0.016940 0.109745 -0.004139 -0.014411 -0.006321 18 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 19 H -0.004214 0.002109 0.001041 0.000286 0.000460 -0.018621 20 H 0.002106 -0.004216 -0.018659 0.000463 0.000286 0.001042 21 H -0.000061 -0.000061 0.000713 0.000521 0.000523 0.000713 22 O 0.000474 0.000581 -0.010804 -0.004490 0.000319 -0.000388 23 O 0.000579 0.000474 -0.000389 0.000321 -0.004495 -0.010796 7 8 9 10 11 12 1 C 0.367129 -0.051744 0.007379 0.001073 0.003492 -0.042415 2 C -0.051754 0.367135 -0.042416 0.003496 0.001074 0.007378 3 C 0.006077 -0.052128 0.361914 -0.033809 0.001387 0.000137 4 C -0.000156 0.005697 -0.051196 0.352756 -0.027672 0.005215 5 C 0.005698 -0.000155 0.005215 -0.027675 0.352745 -0.051200 6 C -0.052126 0.006076 0.000137 0.001390 -0.033807 0.361916 7 H 0.624222 -0.007408 -0.000145 0.000017 -0.000199 -0.007994 8 H -0.007408 0.624211 -0.007993 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007993 0.613631 -0.000666 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000666 0.605935 -0.012410 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012410 0.605951 -0.000666 12 H -0.007994 -0.000145 -0.000004 -0.000156 -0.000666 0.613630 13 H -0.000050 -0.000001 -0.000112 0.004405 -0.042577 -0.000656 14 H -0.000001 -0.000050 -0.000656 -0.042568 0.004406 -0.000112 15 C 0.000000 0.000000 -0.000038 -0.000289 -0.000290 -0.000038 16 C 0.000632 -0.000074 0.001101 0.000554 -0.010509 -0.008900 17 C -0.000074 0.000631 -0.008913 -0.010493 0.000554 0.001098 18 H 0.000000 0.000000 0.000000 0.000258 0.000259 0.000000 19 H 0.000297 0.000020 -0.000034 -0.000050 0.000522 -0.000379 20 H 0.000020 0.000298 -0.000382 0.000522 -0.000050 -0.000034 21 H 0.000000 0.000000 0.000009 -0.001797 -0.001800 0.000009 22 O 0.000001 -0.000014 0.000524 0.013066 0.000123 -0.000011 23 O -0.000014 0.000001 -0.000011 0.000123 0.013077 0.000524 13 14 15 16 17 18 1 C -0.005863 0.001690 -0.000126 -0.016863 -0.022828 0.000006 2 C 0.001687 -0.005870 -0.000126 -0.022848 -0.016940 0.000006 3 C 0.002386 -0.039438 0.000261 -0.006327 0.109745 -0.000074 4 C -0.034066 0.375824 -0.000444 -0.014427 -0.004139 0.000065 5 C 0.375831 -0.034060 -0.000445 -0.004107 -0.014411 0.000065 6 C -0.039442 0.002382 0.000261 0.109653 -0.006321 -0.000074 7 H -0.000050 -0.000001 0.000000 0.000632 -0.000074 0.000000 8 H -0.000001 -0.000050 0.000000 -0.000074 0.000631 0.000000 9 H -0.000112 -0.000656 -0.000038 0.001101 -0.008913 0.000000 10 H 0.004405 -0.042568 -0.000289 0.000554 -0.010493 0.000258 11 H -0.042577 0.004406 -0.000290 -0.010509 0.000554 0.000259 12 H -0.000656 -0.000112 -0.000038 -0.008900 0.001098 0.000000 13 H 0.602112 -0.012450 -0.000014 0.002064 0.000341 -0.000002 14 H -0.012450 0.602101 -0.000014 0.000341 0.002066 -0.000002 15 C -0.000014 -0.000014 4.669086 -0.058167 -0.058173 0.366200 16 C 0.002064 0.000341 -0.058167 4.923666 0.490187 0.003979 17 C 0.000341 0.002066 -0.058173 0.490187 4.923757 0.003982 18 H -0.000002 -0.000002 0.366200 0.003979 0.003982 0.618342 19 H -0.000059 0.000003 0.005649 0.381022 -0.042183 0.000081 20 H 0.000003 -0.000059 0.005648 -0.042179 0.381024 0.000082 21 H 0.000088 0.000088 0.360630 0.004887 0.004882 -0.072749 22 O -0.000028 0.000029 0.255654 -0.039161 0.230606 -0.035480 23 O 0.000029 -0.000028 0.255615 0.230652 -0.039162 -0.035477 19 20 21 22 23 1 C -0.004214 0.002106 -0.000061 0.000474 0.000579 2 C 0.002109 -0.004216 -0.000061 0.000581 0.000474 3 C 0.001041 -0.018659 0.000713 -0.010804 -0.000389 4 C 0.000286 0.000463 0.000521 -0.004490 0.000321 5 C 0.000460 0.000286 0.000523 0.000319 -0.004495 6 C -0.018621 0.001042 0.000713 -0.000388 -0.010796 7 H 0.000297 0.000020 0.000000 0.000001 -0.000014 8 H 0.000020 0.000298 0.000000 -0.000014 0.000001 9 H -0.000034 -0.000382 0.000009 0.000524 -0.000011 10 H -0.000050 0.000522 -0.001797 0.013066 0.000123 11 H 0.000522 -0.000050 -0.001800 0.000123 0.013077 12 H -0.000379 -0.000034 0.000009 -0.000011 0.000524 13 H -0.000059 0.000003 0.000088 -0.000028 0.000029 14 H 0.000003 -0.000059 0.000088 0.000029 -0.000028 15 C 0.005649 0.005648 0.360630 0.255654 0.255615 16 C 0.381022 -0.042179 0.004887 -0.039161 0.230652 17 C -0.042183 0.381024 0.004882 0.230606 -0.039162 18 H 0.000081 0.000082 -0.072749 -0.035480 -0.035477 19 H 0.540693 -0.000192 -0.000393 0.002501 -0.036731 20 H -0.000192 0.540752 -0.000394 -0.036736 0.002500 21 H -0.000393 -0.000394 0.665397 -0.050904 -0.050903 22 O 0.002501 -0.036736 -0.050904 8.190634 -0.042474 23 O -0.036731 0.002500 -0.050903 -0.042474 8.190558 Mulliken charges: 1 1 C -0.110658 2 C -0.110664 3 C -0.149483 4 C -0.285485 5 C -0.285524 6 C -0.149472 7 H 0.115828 8 H 0.115824 9 H 0.122811 10 H 0.146520 11 H 0.146528 12 H 0.122802 13 H 0.146375 14 H 0.146379 15 C 0.199162 16 C 0.074826 17 C 0.074766 18 H 0.150532 19 H 0.168171 20 H 0.168154 21 H 0.140603 22 O -0.474022 23 O -0.473974 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005170 2 C 0.005161 3 C -0.026672 4 C 0.007414 5 C 0.007379 6 C -0.026670 15 C 0.490297 16 C 0.242997 17 C 0.242920 22 O -0.474022 23 O -0.473974 APT charges: 1 1 C -0.098993 2 C -0.099389 3 C 0.123649 4 C 0.068953 5 C 0.068949 6 C 0.123391 7 H 0.001903 8 H 0.001921 9 H -0.027093 10 H -0.021304 11 H -0.021298 12 H -0.027099 13 H -0.041905 14 H -0.041897 15 C 0.788444 16 C 0.345899 17 C 0.345657 18 H -0.078394 19 H 0.008148 20 H 0.008102 21 H -0.070682 22 O -0.678363 23 O -0.678597 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097090 2 C -0.097468 3 C 0.096556 4 C 0.005752 5 C 0.005746 6 C 0.096292 15 C 0.639368 16 C 0.354047 17 C 0.353758 22 O -0.678363 23 O -0.678597 Electronic spatial extent (au): = 1462.9366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= -0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0010 XZ= 2.5914 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0010 XZ= 2.5914 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3441 YYY= 0.0032 ZZZ= -4.5868 XYY= -4.5873 XXY= -0.0051 XXZ= 2.3253 XZZ= 4.2953 YZZ= -0.0018 YYZ= -4.6289 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4007 YYYY= -454.0306 ZZZZ= -400.8069 XXXY= -0.0120 XXXZ= 25.2345 YYYX= 0.0008 YYYZ= -0.0011 ZZZX= -1.4107 ZZZY= 0.0074 XXYY= -270.3238 XXZZ= -230.4655 YYZZ= -137.0198 XXYZ= -0.0074 YYXZ= 2.4750 ZZXY= 0.0020 N-N= 6.505228657872D+02 E-N=-2.466014301771D+03 KE= 4.958563011271D+02 Exact polarizability: 121.195 -0.004 96.577 6.400 -0.002 86.091 Approx polarizability: 204.024 -0.021 180.116 8.212 0.005 127.239 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 --- -528.9508 -6.1652 -0.0007 -0.0006 0.0006 2.3462 Low frequencies --- 12.7482 98.5139 123.2435 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5926949 5.1139945 9.0112887 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 -- -528.9507 98.5083 123.2392 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4145 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 0.00 0.00 0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 5 6 0.00 0.00 0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 6 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 7 1 -0.16 -0.01 0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 8 1 -0.16 0.01 0.14 0.14 0.17 0.03 0.03 0.00 0.01 9 1 0.16 -0.06 -0.05 0.31 -0.06 0.07 0.02 0.00 0.03 10 1 -0.03 -0.01 0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 11 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 12 1 0.16 0.06 -0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 13 1 -0.11 -0.02 -0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 14 1 -0.11 0.02 -0.11 0.07 -0.10 -0.02 -0.05 -0.01 0.02 15 6 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 0.15 16 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 17 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 -0.01 0.00 0.18 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 -- 135.1218 172.9592 199.8801 Red. masses -- 4.5112 4.0382 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4463 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 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 5 6 0.03 0.01 0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 6 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 7 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 8 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 9 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 10 1 -0.10 0.05 0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 11 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 12 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 1 0.20 0.04 0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 14 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 15 6 0.00 -0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 16 6 0.06 0.07 -0.09 0.02 0.00 -0.09 0.01 0.02 0.00 17 6 -0.06 0.07 0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 18 1 0.00 0.06 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 -- 244.3103 278.3893 369.6463 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2556 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 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 5 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 6 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 7 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 8 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 9 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 10 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 11 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 14 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 15 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 16 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 17 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 18 1 0.00 0.35 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 -- 507.8312 539.4901 592.9263 Red. masses -- 4.7182 4.0273 3.8955 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5672 0.8416 0.0388 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 -0.07 -0.16 2 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.03 -0.06 0.16 3 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.11 -0.03 0.01 4 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 5 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.05 6 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.10 -0.04 -0.01 7 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 8 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 9 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 10 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 11 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 12 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 13 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 14 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 15 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 17 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 18 1 0.00 0.05 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 -- 595.6485 707.4173 745.6982 Red. masses -- 5.4318 1.2354 5.6449 Frc consts -- 1.1355 0.3642 1.8494 IR Inten -- 0.8930 31.6178 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 0.01 0.31 -0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 4 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 5 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 0.02 0.01 0.00 6 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 7 1 0.03 0.21 0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 8 1 0.03 -0.21 0.07 0.31 -0.03 -0.24 -0.27 0.07 0.22 9 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 10 1 -0.09 -0.04 0.03 0.00 0.02 -0.02 -0.03 0.04 0.07 11 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 12 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 13 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 14 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 15 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 16 6 -0.05 0.02 0.07 0.01 0.02 0.03 0.09 -0.02 0.09 17 6 -0.06 -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 -0.21 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 -- 782.9335 811.9934 834.9566 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7152 0.0035 19.2615 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 -0.03 -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 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 5 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 6 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 7 1 0.22 0.09 -0.21 0.15 0.00 -0.17 -0.14 -0.04 0.18 8 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 0.14 -0.05 -0.18 9 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.10 10 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.02 -0.05 11 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.01 0.05 12 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 13 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 14 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.01 0.15 15 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 16 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 17 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 18 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 19 1 0.37 0.21 -0.32 -0.17 -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 -- 840.1826 855.6423 875.7957 Red. masses -- 2.2424 1.4325 3.2584 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2021 20.3073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 -0.01 0.01 0.04 0.04 0.02 -0.03 2 6 -0.05 0.01 -0.05 -0.02 -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 0.11 0.14 0.10 0.04 -0.06 -0.08 -0.02 0.01 -0.01 5 6 0.11 -0.14 0.10 0.04 0.06 -0.08 0.02 0.01 0.01 6 6 -0.03 -0.08 -0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 7 1 -0.03 0.02 -0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 8 1 -0.03 -0.02 -0.09 0.26 0.01 -0.15 0.13 0.01 -0.10 9 1 -0.01 0.07 -0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 10 1 -0.08 0.41 0.35 -0.13 0.17 0.17 -0.01 0.04 -0.05 11 1 -0.08 -0.41 0.35 -0.13 -0.17 0.17 0.01 0.04 0.05 12 1 -0.01 -0.07 -0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 13 1 -0.21 0.15 -0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 14 1 -0.21 -0.15 -0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 15 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 0.01 -0.01 0.00 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 -- 924.8134 948.4830 961.8779 Red. masses -- 2.2220 3.1703 1.2946 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6376 48.5487 1.5867 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 -0.02 -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 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 5 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 6 6 0.01 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 7 1 -0.22 0.24 -0.07 -0.22 0.04 0.11 -0.24 -0.09 0.19 8 1 0.22 0.24 0.07 0.22 0.04 -0.11 -0.25 0.10 0.20 9 1 -0.05 -0.11 0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 10 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.02 0.01 11 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 12 1 0.05 -0.11 -0.25 0.05 -0.02 -0.08 0.50 0.07 -0.15 13 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 14 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.01 -0.15 0.02 15 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 16 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 17 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 18 1 0.00 -0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 19 1 -0.01 -0.10 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 20 1 0.01 -0.11 -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 -- 962.4827 1006.9296 1012.1107 Red. masses -- 1.7849 5.4115 1.7602 Frc consts -- 0.9742 3.2327 1.0624 IR Inten -- 12.8711 19.5952 7.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.00 -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 -0.02 0.04 0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 5 6 0.02 0.04 -0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 6 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 7 1 0.52 0.13 -0.33 -0.09 -0.01 0.04 -0.15 -0.02 0.27 8 1 -0.51 0.13 0.32 -0.09 0.01 0.04 0.15 -0.03 -0.27 9 1 0.12 -0.11 0.01 0.23 -0.01 -0.02 -0.49 0.00 0.33 10 1 0.02 0.06 -0.09 -0.02 0.04 0.00 0.04 0.01 0.05 11 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 12 1 -0.14 -0.12 0.00 0.24 0.01 -0.03 0.48 0.00 -0.33 13 1 -0.06 0.07 -0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 14 1 0.06 0.08 0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 15 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 16 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 17 6 0.01 0.02 -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 -0.08 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 -- 1022.2488 1053.6154 1071.0841 Red. masses -- 2.7677 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3799 IR Inten -- 5.1599 5.9491 97.2653 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 0.03 -0.15 0.06 0.17 0.01 -0.01 0.01 -0.01 0.02 5 6 0.03 0.15 0.06 -0.17 0.01 0.01 0.01 0.01 0.02 6 6 0.05 -0.13 -0.02 0.07 -0.04 -0.05 0.03 0.00 -0.04 7 1 0.03 -0.07 -0.21 0.00 0.01 0.08 0.05 -0.08 -0.01 8 1 0.03 0.07 -0.21 0.00 0.01 -0.08 0.05 0.08 -0.01 9 1 0.15 0.17 0.33 0.13 -0.07 -0.06 -0.14 0.03 0.08 10 1 0.05 -0.32 0.23 -0.02 0.13 0.44 0.03 -0.10 0.06 11 1 0.05 0.32 0.23 0.02 0.13 -0.44 0.03 0.10 0.06 12 1 0.15 -0.17 0.33 -0.13 -0.07 0.06 -0.14 -0.03 0.08 13 1 0.03 0.17 0.06 0.25 -0.05 0.38 0.00 -0.12 -0.05 14 1 0.03 -0.17 0.06 -0.25 -0.05 -0.38 0.00 0.12 -0.05 15 6 -0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 0.13 16 6 0.01 -0.02 0.00 0.03 0.01 0.03 0.04 0.11 0.03 17 6 0.01 0.02 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 18 1 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 0.11 19 1 -0.01 -0.13 0.08 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 -- 1095.2430 1111.4626 1158.0990 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6336 0.6261 6.9878 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 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 5 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 6 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 7 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 8 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 9 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 10 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 11 1 -0.01 -0.05 0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 12 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 13 1 -0.05 0.01 -0.08 0.03 0.24 0.11 0.01 0.03 0.02 14 1 0.05 0.01 0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 15 6 0.00 0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 16 6 0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 0.01 17 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 0.01 18 1 0.00 -0.16 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 0.11 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 -- 1184.5128 1184.7524 1206.1425 Red. masses -- 1.1414 1.1723 1.8395 Frc consts -- 0.9435 0.9695 1.5767 IR Inten -- 46.9276 0.2413 208.1191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.04 -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 0.03 0.00 0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 4 6 -0.01 0.02 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.01 5 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 6 6 0.02 0.00 0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 7 1 -0.16 0.35 -0.14 -0.18 0.38 -0.16 0.10 -0.23 0.09 8 1 -0.18 -0.40 -0.16 0.15 0.33 0.13 0.10 0.23 0.09 9 1 0.20 0.02 0.40 -0.28 -0.05 -0.43 -0.10 0.00 -0.18 10 1 -0.06 0.29 -0.19 0.01 -0.04 0.02 -0.02 0.01 -0.02 11 1 -0.06 -0.28 -0.19 -0.02 -0.08 -0.05 -0.02 -0.01 -0.02 12 1 0.16 -0.02 0.33 0.31 -0.05 0.48 -0.10 0.00 -0.18 13 1 0.02 0.03 0.05 0.00 -0.10 -0.04 0.07 0.27 0.20 14 1 0.02 -0.02 0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 15 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 16 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 17 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 18 1 0.04 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 -- 1207.9856 1236.3024 1298.8935 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1286 3.1932 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 0.00 0.00 0.05 0.01 -0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 0.02 6 6 0.00 0.00 0.00 0.04 -0.01 -0.02 -0.02 0.00 0.01 7 1 0.00 -0.01 0.00 0.05 -0.14 0.05 0.02 -0.02 0.00 8 1 0.00 -0.01 0.00 0.05 0.14 0.05 -0.02 -0.02 0.00 9 1 0.01 0.00 0.01 -0.10 0.02 -0.03 0.01 0.01 0.04 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 -0.06 -0.22 -0.21 0.07 0.40 0.14 12 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 -0.01 0.01 -0.04 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 0.10 -0.41 0.33 0.04 -0.51 0.21 15 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.01 -0.01 0.01 -0.03 0.01 -0.01 0.01 17 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 18 1 0.00 0.71 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 -- 1307.2534 1318.6906 1371.3466 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8599 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 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 5 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 6 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 7 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 8 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 9 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 10 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 11 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 13 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.19 14 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 18 1 0.00 -0.25 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 -- 1403.4340 1453.8154 1464.4760 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6843 IR Inten -- 2.7757 81.0220 4.2187 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 0.04 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 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 5 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 6 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 7 1 0.20 -0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 8 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 9 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 10 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 11 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 12 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 13 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 14 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 15 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 17 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 18 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 19 1 -0.01 0.00 0.01 0.38 -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 -- 1482.7941 1521.1313 1540.2701 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0683 1.3317 6.2177 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 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 5 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 6 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 7 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 -0.03 0.05 -0.02 8 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 9 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 10 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 11 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 14 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 15 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 16 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 17 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 18 1 0.00 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 -- 1559.5605 1583.0287 1601.6600 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2848 1.6183 5.5122 IR Inten -- 8.0914 7.1360 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 -0.16 0.12 -0.16 2 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.15 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 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 5 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 6 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 7 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 8 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.44 -0.04 9 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 10 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 11 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 13 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 14 1 -0.28 -0.09 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 15 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 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 -- 3017.3657 3020.9967 3036.2987 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6743 5.8095 IR Inten -- 20.5681 106.8248 72.4647 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 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 5 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 11 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 14 1 0.46 -0.22 -0.47 0.02 -0.01 -0.02 0.45 -0.21 -0.45 15 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.52 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 -- 3061.2292 3069.1593 3087.4338 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3307 7.6701 35.9457 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 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 5 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.06 0.02 0.02 0.62 0.24 0.18 0.60 0.24 0.18 11 1 0.06 -0.02 0.02 -0.63 0.25 -0.18 0.60 -0.24 0.18 12 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 14 1 0.00 0.00 0.00 0.06 -0.04 -0.08 0.12 -0.07 -0.14 15 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.83 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 -- 3153.4976 3159.2623 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9101 5.8044 49.5663 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 7 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 8 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 9 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 10 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 11 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8106 3290.8769 3307.6192 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7644 0.0868 1.5906 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.30 0.02 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 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.18 0.43 0.52 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 944.863491782.118121902.47425 X 0.99987 0.00000 0.01598 Y 0.00000 1.00000 -0.00008 Z -0.01598 0.00008 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 509181.6 (Joules/Mol) 121.69731 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.31 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.20 853.09 857.00 1017.81 1072.89 1126.47 1168.28 1201.31 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.75 1456.20 1470.79 1515.92 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 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 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 0.431410D-73 -73.365110 -168.929409 Total V=0 0.691090D+16 15.839535 36.471877 Vib (Bot) 0.913381D-87 -87.039348 -200.415505 Vib (Bot) 1 0.208395D+01 0.318888 0.734266 Vib (Bot) 2 0.165696D+01 0.219312 0.504984 Vib (Bot) 3 0.150678D+01 0.178050 0.409975 Vib (Bot) 4 0.116403D+01 0.065965 0.151889 Vib (Bot) 5 0.997621D+00 -0.001035 -0.002382 Vib (Bot) 6 0.801001D+00 -0.096367 -0.221893 Vib (Bot) 7 0.691208D+00 -0.160391 -0.369315 Vib (Bot) 8 0.492641D+00 -0.307469 -0.707974 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135128 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224798 Vib (Bot) 11 0.253666D+00 -0.595738 -1.371738 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379098 Vib (V=0) 0.146318D+03 2.165297 4.985780 Vib (V=0) 1 0.264310D+01 0.422113 0.971951 Vib (V=0) 2 0.223075D+01 0.348452 0.802340 Vib (V=0) 3 0.208757D+01 0.319641 0.736002 Vib (V=0) 4 0.176687D+01 0.247206 0.569212 Vib (V=0) 5 0.161591D+01 0.208416 0.479896 Vib (V=0) 6 0.144425D+01 0.159642 0.367588 Vib (V=0) 7 0.135309D+01 0.131328 0.302393 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 13.370325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011830 0.000012736 -0.000006108 2 6 0.000008570 -0.000009713 -0.000001310 3 6 -0.000000438 -0.000012167 0.000001415 4 6 -0.000006432 0.000006715 0.000007896 5 6 -0.000007044 -0.000004962 0.000015806 6 6 0.000024519 0.000005763 -0.000005229 7 1 -0.000000340 0.000001212 -0.000000475 8 1 0.000000516 -0.000000494 -0.000001431 9 1 0.000001001 -0.000000279 -0.000006087 10 1 0.000010955 0.000005490 -0.000007935 11 1 0.000007289 -0.000004915 -0.000010139 12 1 -0.000005897 -0.000000952 -0.000001866 13 1 0.000003614 0.000001564 0.000000763 14 1 0.000003164 -0.000001052 0.000001601 15 6 -0.000044077 0.000000958 -0.000039186 16 6 -0.000020777 -0.000031171 0.000020569 17 6 0.000015510 0.000028350 0.000008306 18 1 -0.000001130 0.000001364 -0.000003308 19 1 0.000007021 -0.000001981 -0.000005436 20 1 -0.000001851 0.000002060 0.000002302 21 1 -0.000010254 -0.000000039 -0.000003937 22 8 0.000010095 -0.000050320 0.000018223 23 8 0.000017818 0.000051833 0.000015565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051833 RMS 0.000014823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044121 RMS 0.000006117 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 --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 -0.56558 -0.56518 -0.16959 0.16957 0.14498 D95 D85 D87 R23 D11 1 -0.14493 -0.11839 0.11837 0.11437 -0.11054 Angle between quadratic step and forces= 81.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028420 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 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 2.62029 0.00001 0.00000 0.00001 0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62038 0.00000 0.00000 -0.00009 -0.00009 2.62030 R5 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R6 2.86318 0.00000 0.00000 -0.00002 -0.00002 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37489 -0.00001 0.00000 0.00099 0.00099 4.37588 R9 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R10 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R11 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86312 0.00000 0.00000 0.00005 0.00005 2.86316 R13 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R14 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R15 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R16 4.37640 -0.00001 0.00000 -0.00049 -0.00049 4.37592 R17 4.44357 -0.00001 0.00000 -0.00241 -0.00241 4.44115 R18 4.44349 0.00000 0.00000 -0.00233 -0.00233 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 2.69193 -0.00004 0.00000 -0.00014 -0.00014 2.69179 R22 2.69199 -0.00004 0.00000 -0.00019 -0.00019 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03573 0.00000 0.00000 0.00002 0.00002 2.03574 R25 2.63215 -0.00001 0.00000 0.00005 0.00005 2.63220 R26 2.03577 0.00000 0.00000 -0.00002 -0.00002 2.03574 R27 2.63231 -0.00002 0.00000 -0.00011 -0.00011 2.63220 A1 2.06746 0.00000 0.00000 -0.00005 -0.00005 2.06741 A2 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A3 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A4 2.06735 0.00000 0.00000 0.00006 0.00006 2.06741 A5 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09941 0.00000 0.00000 -0.00003 -0.00003 2.09938 A7 2.09860 0.00000 0.00000 0.00017 0.00017 2.09877 A8 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A9 1.72752 0.00000 0.00000 -0.00018 -0.00018 1.72734 A10 2.01638 0.00000 0.00000 0.00006 0.00006 2.01644 A11 1.63606 0.00000 0.00000 -0.00027 -0.00027 1.63579 A12 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A13 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96752 A14 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A15 1.87937 0.00000 0.00000 0.00009 0.00009 1.87947 A16 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A17 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A18 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A19 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A20 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A21 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A22 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A23 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A24 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A25 2.09876 0.00000 0.00000 0.00001 0.00001 2.09878 A26 2.08088 0.00000 0.00000 -0.00007 -0.00007 2.08081 A27 1.72722 0.00000 0.00000 0.00012 0.00012 1.72733 A28 2.01645 0.00000 0.00000 -0.00001 -0.00001 2.01644 A29 1.63572 0.00000 0.00000 0.00006 0.00006 1.63578 A30 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A31 2.15579 -0.00001 0.00000 -0.00011 -0.00011 2.15568 A32 2.15590 -0.00001 0.00000 -0.00022 -0.00022 2.15568 A33 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A34 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A35 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A36 1.91793 0.00000 0.00000 -0.00004 -0.00004 1.91789 A37 1.91787 0.00000 0.00000 0.00001 0.00001 1.91789 A38 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A39 1.86414 0.00000 0.00000 0.00015 0.00015 1.86429 A40 1.54392 0.00000 0.00000 0.00021 0.00021 1.54413 A41 1.86551 0.00001 0.00000 0.00006 0.00006 1.86557 A42 2.21858 0.00000 0.00000 -0.00004 -0.00004 2.21853 A43 1.90241 -0.00001 0.00000 -0.00013 -0.00013 1.90228 A44 1.99461 0.00000 0.00000 -0.00009 -0.00009 1.99452 A45 1.86448 0.00000 0.00000 -0.00018 -0.00018 1.86430 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000394,-0.00001009,0.00005032,-0.00001822,-0.00001782,-0.00005183,-0.0 0001556|||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 12 minutes 50.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 18:27:10 2017.