Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8084. 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 22-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60025 0.70383 1.45258 H 0.13839 1.24914 2.27035 C 0.60038 -0.70412 1.45246 C 0.99049 1.35667 0.29111 H 0.83604 2.43005 0.18911 C 0.99071 -1.35672 0.29089 H 0.83649 -2.43012 0.18876 H 0.13865 -1.24965 2.27017 C 2.08104 0.77142 -0.5741 C 2.08104 -0.77114 -0.57438 H 3.05466 -1.13684 -0.18289 H 2.01828 -1.15665 -1.60879 H 2.0186 1.15732 -1.60837 H 3.05455 1.13697 -0.18216 C -0.6225 0.69968 -0.95584 C -0.62252 -0.69967 -0.95586 H -0.29515 -1.41439 -1.68651 H -0.29516 1.41438 -1.68651 C -2.40399 0.00001 0.32813 O -1.74921 -1.16425 -0.24387 O -1.74923 1.16426 -0.24389 H -2.23766 0.00001 1.41331 H -3.44954 0. -0.00438 Add virtual bond connecting atoms C15 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3883 calculate D2E/DX2 analytically ! ! R4 R(3,6) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(4,15) 2.142 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(6,16) 2.1421 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5426 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3994 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0732 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1469 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.8892 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.0433 calculate D2E/DX2 analytically ! ! A4 A(1,3,6) 118.044 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 120.1468 calculate D2E/DX2 analytically ! ! A6 A(6,3,8) 120.8887 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1241 calculate D2E/DX2 analytically ! ! A8 A(1,4,9) 120.0044 calculate D2E/DX2 analytically ! ! A9 A(1,4,15) 97.5338 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 115.5105 calculate D2E/DX2 analytically ! ! A11 A(5,4,15) 98.1037 calculate D2E/DX2 analytically ! ! A12 A(9,4,15) 95.2445 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 120.1235 calculate D2E/DX2 analytically ! ! A14 A(3,6,10) 120.0079 calculate D2E/DX2 analytically ! ! A15 A(3,6,16) 97.5295 calculate D2E/DX2 analytically ! ! A16 A(7,6,10) 115.5088 calculate D2E/DX2 analytically ! ! A17 A(7,6,16) 98.11 calculate D2E/DX2 analytically ! ! A18 A(10,6,16) 95.2399 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 112.8093 calculate D2E/DX2 analytically ! ! A20 A(4,9,13) 111.094 calculate D2E/DX2 analytically ! ! A21 A(4,9,14) 107.6427 calculate D2E/DX2 analytically ! ! A22 A(10,9,13) 110.4164 calculate D2E/DX2 analytically ! ! A23 A(10,9,14) 109.2085 calculate D2E/DX2 analytically ! ! A24 A(13,9,14) 105.3415 calculate D2E/DX2 analytically ! ! A25 A(6,10,9) 112.8096 calculate D2E/DX2 analytically ! ! A26 A(6,10,11) 107.6448 calculate D2E/DX2 analytically ! ! A27 A(6,10,12) 111.0922 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 109.2089 calculate D2E/DX2 analytically ! ! A29 A(9,10,12) 110.416 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3409 calculate D2E/DX2 analytically ! ! A31 A(4,15,16) 107.8626 calculate D2E/DX2 analytically ! ! A32 A(4,15,18) 87.8452 calculate D2E/DX2 analytically ! ! A33 A(4,15,21) 101.9191 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 131.7532 calculate D2E/DX2 analytically ! ! A35 A(16,15,21) 109.2171 calculate D2E/DX2 analytically ! ! A36 A(18,15,21) 111.5732 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 107.8612 calculate D2E/DX2 analytically ! ! A38 A(6,16,17) 87.8366 calculate D2E/DX2 analytically ! ! A39 A(6,16,20) 101.924 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 131.7554 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 109.2173 calculate D2E/DX2 analytically ! ! A42 A(17,16,20) 111.5744 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 106.4976 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 108.7135 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 108.0664 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 108.714 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 108.0662 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 116.3555 calculate D2E/DX2 analytically ! ! A49 A(16,20,19) 107.1302 calculate D2E/DX2 analytically ! ! A50 A(15,21,19) 107.1301 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,6) 169.1176 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -0.002 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,6) -0.0014 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,8) -169.1209 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 0.0233 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 155.5345 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,15) -103.9302 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,5) 169.0578 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,9) -35.431 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,15) 65.1043 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,7) -169.0609 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,10) 35.4252 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,16) -65.1027 calculate D2E/DX2 analytically ! ! D14 D(8,3,6,7) -0.0257 calculate D2E/DX2 analytically ! ! D15 D(8,3,6,10) -155.5396 calculate D2E/DX2 analytically ! ! D16 D(8,3,6,16) 103.9324 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,10) 33.7239 calculate D2E/DX2 analytically ! ! D18 D(1,4,9,13) 158.3238 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,14) -86.8258 calculate D2E/DX2 analytically ! ! D20 D(5,4,9,10) -169.6831 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,13) -45.0833 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,14) 69.7672 calculate D2E/DX2 analytically ! ! D23 D(15,4,9,10) -68.108 calculate D2E/DX2 analytically ! ! D24 D(15,4,9,13) 56.4918 calculate D2E/DX2 analytically ! ! D25 D(15,4,9,14) 171.3423 calculate D2E/DX2 analytically ! ! D26 D(1,4,15,16) -57.2509 calculate D2E/DX2 analytically ! ! D27 D(1,4,15,18) 169.2756 calculate D2E/DX2 analytically ! ! D28 D(1,4,15,21) 57.6761 calculate D2E/DX2 analytically ! ! D29 D(5,4,15,16) -179.2686 calculate D2E/DX2 analytically ! ! D30 D(5,4,15,18) 47.2579 calculate D2E/DX2 analytically ! ! D31 D(5,4,15,21) -64.3416 calculate D2E/DX2 analytically ! ! D32 D(9,4,15,16) 63.9929 calculate D2E/DX2 analytically ! ! D33 D(9,4,15,18) -69.4806 calculate D2E/DX2 analytically ! ! D34 D(9,4,15,21) 178.9199 calculate D2E/DX2 analytically ! ! D35 D(3,6,10,9) -33.7007 calculate D2E/DX2 analytically ! ! D36 D(3,6,10,11) 86.8512 calculate D2E/DX2 analytically ! ! D37 D(3,6,10,12) -158.2987 calculate D2E/DX2 analytically ! ! D38 D(7,6,10,9) 169.7036 calculate D2E/DX2 analytically ! ! D39 D(7,6,10,11) -69.7445 calculate D2E/DX2 analytically ! ! D40 D(7,6,10,12) 45.1056 calculate D2E/DX2 analytically ! ! D41 D(16,6,10,9) 68.1241 calculate D2E/DX2 analytically ! ! D42 D(16,6,10,11) -171.324 calculate D2E/DX2 analytically ! ! D43 D(16,6,10,12) -56.4739 calculate D2E/DX2 analytically ! ! D44 D(3,6,16,15) 57.2649 calculate D2E/DX2 analytically ! ! D45 D(3,6,16,17) -169.2632 calculate D2E/DX2 analytically ! ! D46 D(3,6,16,20) -57.6641 calculate D2E/DX2 analytically ! ! D47 D(7,6,16,15) 179.2824 calculate D2E/DX2 analytically ! ! D48 D(7,6,16,17) -47.2456 calculate D2E/DX2 analytically ! ! D49 D(7,6,16,20) 64.3535 calculate D2E/DX2 analytically ! ! D50 D(10,6,16,15) -63.9807 calculate D2E/DX2 analytically ! ! D51 D(10,6,16,17) 69.4913 calculate D2E/DX2 analytically ! ! D52 D(10,6,16,20) -178.9097 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,6) -0.0148 calculate D2E/DX2 analytically ! ! D54 D(4,9,10,11) -119.6678 calculate D2E/DX2 analytically ! ! D55 D(4,9,10,12) 124.9521 calculate D2E/DX2 analytically ! ! D56 D(13,9,10,6) -124.9843 calculate D2E/DX2 analytically ! ! D57 D(13,9,10,11) 115.3627 calculate D2E/DX2 analytically ! ! D58 D(13,9,10,12) -0.0173 calculate D2E/DX2 analytically ! ! D59 D(14,9,10,6) 119.6349 calculate D2E/DX2 analytically ! ! D60 D(14,9,10,11) -0.018 calculate D2E/DX2 analytically ! ! D61 D(14,9,10,12) -115.3981 calculate D2E/DX2 analytically ! ! D62 D(4,15,16,6) -0.0083 calculate D2E/DX2 analytically ! ! D63 D(4,15,16,17) -103.5706 calculate D2E/DX2 analytically ! ! D64 D(4,15,16,20) 110.0034 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,6) 103.5666 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,17) 0.0044 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,20) -146.4216 calculate D2E/DX2 analytically ! ! D68 D(21,15,16,6) -110.015 calculate D2E/DX2 analytically ! ! D69 D(21,15,16,17) 146.4228 calculate D2E/DX2 analytically ! ! D70 D(21,15,16,20) -0.0032 calculate D2E/DX2 analytically ! ! D71 D(4,15,21,19) -108.3955 calculate D2E/DX2 analytically ! ! D72 D(16,15,21,19) 5.5314 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,19) 159.1895 calculate D2E/DX2 analytically ! ! D74 D(6,16,20,19) 108.4015 calculate D2E/DX2 analytically ! ! D75 D(15,16,20,19) -5.5262 calculate D2E/DX2 analytically ! ! D76 D(17,16,20,19) -159.1908 calculate D2E/DX2 analytically ! ! D77 D(21,19,20,16) 8.7447 calculate D2E/DX2 analytically ! ! D78 D(22,19,20,16) -108.2317 calculate D2E/DX2 analytically ! ! D79 D(23,19,20,16) 124.6455 calculate D2E/DX2 analytically ! ! D80 D(20,19,21,15) -8.7466 calculate D2E/DX2 analytically ! ! D81 D(22,19,21,15) 108.2294 calculate D2E/DX2 analytically ! ! D82 D(23,19,21,15) -124.6476 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600245 0.703828 1.452578 2 1 0 0.138393 1.249135 2.270355 3 6 0 0.600376 -0.704119 1.452463 4 6 0 0.990491 1.356674 0.291110 5 1 0 0.836037 2.430054 0.189114 6 6 0 0.990712 -1.356719 0.290888 7 1 0 0.836492 -2.430123 0.188764 8 1 0 0.138652 -1.249645 2.270169 9 6 0 2.081037 0.771421 -0.574096 10 6 0 2.081035 -0.771139 -0.574382 11 1 0 3.054664 -1.136841 -0.182889 12 1 0 2.018285 -1.156649 -1.608792 13 1 0 2.018600 1.157323 -1.608374 14 1 0 3.054549 1.136969 -0.182158 15 6 0 -0.622502 0.699678 -0.955835 16 6 0 -0.622518 -0.699673 -0.955857 17 1 0 -0.295151 -1.414389 -1.686506 18 1 0 -0.295163 1.414377 -1.686511 19 6 0 -2.403985 0.000006 0.328125 20 8 0 -1.749211 -1.164253 -0.243866 21 8 0 -1.749227 1.164258 -0.243892 22 1 0 -2.237657 0.000013 1.413309 23 1 0 -3.449541 -0.000002 -0.004378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086015 0.000000 3 C 1.407947 2.167390 0.000000 4 C 1.388347 2.157555 2.397457 0.000000 5 H 2.152161 2.492557 3.387422 1.089222 0.000000 6 C 2.397465 3.381599 1.388345 2.713392 3.791297 7 H 3.387431 4.284543 2.152156 3.791309 4.860177 8 H 2.167390 2.498781 1.086016 3.381597 4.284545 9 C 2.510920 3.477496 2.911445 1.510097 2.209882 10 C 2.911500 3.993482 2.510965 2.542824 3.518606 11 H 3.476634 4.496213 2.980797 3.271560 4.217041 12 H 3.852816 4.936555 3.403899 3.314028 4.182657 13 H 3.403941 4.311397 3.852927 2.169052 2.499852 14 H 2.980533 3.812003 3.476285 2.128988 2.594553 15 C 2.701033 3.359935 3.044007 2.142022 2.536226 16 C 3.043932 3.845164 2.701017 2.895736 3.637793 17 H 3.891326 4.789474 3.340595 3.639042 4.424622 18 H 3.340736 3.983975 3.891423 2.359495 2.414370 19 C 3.284077 3.434570 3.284222 3.655733 4.052432 20 O 3.447839 3.963433 2.934249 3.761281 4.448598 21 O 2.934285 3.145115 3.448056 2.798089 2.910898 22 H 2.924138 2.817880 2.924340 3.677063 4.105039 23 H 4.361063 4.428095 4.361192 4.652071 4.930395 6 7 8 9 10 6 C 0.000000 7 H 1.089225 0.000000 8 H 2.157550 2.492540 0.000000 9 C 2.542830 3.518626 3.993420 0.000000 10 C 1.510100 2.209866 3.477541 1.542560 0.000000 11 H 2.129016 2.594416 3.812262 2.177719 1.111287 12 H 2.169036 2.499915 4.311380 2.189061 1.105694 13 H 3.314235 4.182924 4.936678 1.105690 2.189064 14 H 3.271342 4.216813 4.495808 1.111291 2.177716 15 C 2.895781 3.637915 3.845298 2.731299 3.101278 16 C 2.142101 2.536400 3.359924 3.101463 2.731270 17 H 2.359419 2.414325 3.983792 3.414892 2.701269 18 H 3.639032 4.424645 4.789626 2.701331 3.414620 19 C 3.655962 4.052855 3.434845 4.639451 4.639460 20 O 2.798247 2.911264 3.145106 4.304264 3.864527 21 O 3.761460 4.448900 3.963775 3.864489 4.304172 22 H 3.677351 4.105540 2.818279 4.816219 4.816295 23 H 4.652280 4.930808 4.428352 5.613106 5.613095 11 12 13 14 15 11 H 0.000000 12 H 1.762860 0.000000 13 H 2.892858 2.313973 0.000000 14 H 2.273811 2.893063 1.762866 0.000000 15 C 4.182320 3.293335 2.758743 3.782923 0.000000 16 C 3.782892 2.758440 3.293891 4.182427 1.399351 17 H 3.682276 2.329046 3.460239 4.471351 2.260601 18 H 4.471123 3.459517 2.329310 3.682473 1.073234 19 C 5.599144 4.964471 4.964743 5.598988 2.304730 20 O 4.804341 4.007132 4.631198 5.326870 2.291422 21 O 5.326927 4.630735 4.007291 4.804251 1.411456 22 H 5.643487 5.346401 5.346556 5.643193 2.951457 23 H 6.605222 5.814559 5.814875 6.605112 3.063817 16 17 18 19 20 16 C 0.000000 17 H 1.073236 0.000000 18 H 2.260581 2.828766 0.000000 19 C 2.304731 3.241362 3.241347 0.000000 20 O 1.411454 2.063508 3.293146 1.453066 0.000000 21 O 2.291420 3.293158 2.063494 1.453064 2.328511 22 H 2.951471 3.922080 3.922064 1.097857 2.083345 23 H 3.063806 3.844504 3.844494 1.097153 2.074597 21 22 23 21 O 0.000000 22 H 2.083349 0.000000 23 H 2.074593 1.865074 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600245 -0.703828 1.452578 2 1 0 -0.138393 -1.249135 2.270355 3 6 0 -0.600376 0.704119 1.452463 4 6 0 -0.990491 -1.356674 0.291110 5 1 0 -0.836037 -2.430054 0.189114 6 6 0 -0.990712 1.356719 0.290888 7 1 0 -0.836492 2.430123 0.188764 8 1 0 -0.138652 1.249645 2.270169 9 6 0 -2.081037 -0.771421 -0.574096 10 6 0 -2.081035 0.771139 -0.574382 11 1 0 -3.054664 1.136841 -0.182889 12 1 0 -2.018285 1.156649 -1.608792 13 1 0 -2.018600 -1.157323 -1.608374 14 1 0 -3.054549 -1.136969 -0.182158 15 6 0 0.622502 -0.699678 -0.955835 16 6 0 0.622518 0.699673 -0.955857 17 1 0 0.295151 1.414389 -1.686506 18 1 0 0.295163 -1.414377 -1.686511 19 6 0 2.403985 -0.000006 0.328125 20 8 0 1.749211 1.164253 -0.243866 21 8 0 1.749227 -1.164258 -0.243892 22 1 0 2.237657 -0.000013 1.413309 23 1 0 3.449541 0.000002 -0.004378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533449 1.0814320 0.9942864 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134299567955 -1.330041407233 2.744974265121 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.134299567955 -1.330041407233 2.744974265121 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.134299567955 -1.330041407233 2.744974265121 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134299567955 -1.330041407233 2.744974265121 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.261524942268 -2.360523939401 4.290348965175 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.261524942268 -2.360523939401 4.290348965175 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.134546801554 1.330592681206 2.744756644260 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -1.134546801554 1.330592681206 2.744756644260 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -1.134546801554 1.330592681206 2.744756644260 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.134546801554 1.330592681206 2.744756644260 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -1.871756063599 -2.563742026817 0.550117946394 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 -1.871756063599 -2.563742026817 0.550117946394 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 -1.871756063599 -2.563742026817 0.550117946394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -1.871756063599 -2.563742026817 0.550117946394 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -1.579881134394 -4.592137056939 0.357372891724 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -1.579881134394 -4.592137056939 0.357372891724 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -1.872174469267 2.563826538031 0.549699390953 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 -1.872174469267 2.563826538031 0.549699390953 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 -1.872174469267 2.563826538031 0.549699390953 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -1.872174469267 2.563826538031 0.549699390953 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.580740244205 4.592267261890 0.356711789934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.580740244205 4.592267261890 0.356711789934 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.262014061377 2.361486985177 4.289996776916 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.262014061377 2.361486985177 4.289996776916 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.932589547085 -1.457774460185 -1.084883686245 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.932589547085 -1.457774460185 -1.084883686245 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.932589547085 -1.457774460185 -1.084883686245 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.932589547085 -1.457774460185 -1.084883686245 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.932587072343 1.457241558948 -1.085425187268 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.932587072343 1.457241558948 -1.085425187268 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.932587072343 1.457241558948 -1.085425187268 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.932587072343 1.457241558948 -1.085425187268 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.772479067492 2.148318940583 -0.345610161895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -5.772479067492 2.148318940583 -0.345610161895 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.814005056951 2.185750768640 -3.040176078290 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.814005056951 2.185750768640 -3.040176078290 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.814601207655 -2.187023686567 -3.039386399534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.814601207655 -2.187023686567 -3.039386399534 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.772261426556 -2.148560560442 -0.344228469735 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.772261426556 -2.148560560442 -0.344228469735 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.176357883179 -1.322200158087 -1.806266625274 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.176357883179 -1.322200158087 -1.806266625274 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.176357883179 -1.322200158087 -1.806266625274 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.176357883179 -1.322200158087 -1.806266625274 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.176389214114 1.322190713788 -1.806307840201 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.176389214114 1.322190713788 -1.806307840201 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.176389214114 1.322190713788 -1.806307840201 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.176389214114 1.322190713788 -1.806307840201 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.557755087621 2.672807290445 -3.187033517988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.557755087621 2.672807290445 -3.187033517988 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.557778162642 -2.672785705779 -3.187043136694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.557778162642 -2.672785705779 -3.187043136694 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.542873449023 -0.000010673864 0.620066631635 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 54 SP 3 bf 142 - 145 4.542873449023 -0.000010673864 0.620066631635 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 55 SP 1 bf 146 - 149 4.542873449023 -0.000010673864 0.620066631635 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.542873449023 -0.000010673864 0.620066631635 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.305530457507 2.200118944195 -0.460840464731 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.305530457507 2.200118944195 -0.460840464731 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.305530457507 2.200118944195 -0.460840464731 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.305530457507 2.200118944195 -0.460840464731 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.305560297488 -2.200128500710 -0.460888992898 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 3.305560297488 -2.200128500710 -0.460888992898 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 3.305560297488 -2.200128500710 -0.460888992898 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.305560297488 -2.200128500710 -0.460888992898 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.228558079238 -0.000024998074 2.670767497780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.228558079238 -0.000024998074 2.670767497780 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.518687624365 0.000004557870 -0.008273732619 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.518687624365 0.000004557870 -0.008273732619 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6030504807 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485112703 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 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= 1.21D-01 1.18D-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= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.69D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19883 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98251 1.02985 Alpha virt. eigenvalues -- 1.06450 1.08625 1.12203 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22466 1.23175 1.24549 1.29743 Alpha virt. eigenvalues -- 1.34489 1.37464 1.43125 1.44010 1.46359 Alpha virt. eigenvalues -- 1.47632 1.48043 1.54389 1.58075 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65742 1.71052 1.72672 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85416 1.86719 1.89052 Alpha virt. eigenvalues -- 1.90423 1.93703 1.97109 1.98520 1.99430 Alpha virt. eigenvalues -- 2.01700 2.02783 2.02906 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17237 2.19875 2.24160 Alpha virt. eigenvalues -- 2.24887 2.28816 2.29746 2.31931 2.32809 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41056 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51502 2.54840 2.59470 2.63291 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70088 2.73517 Alpha virt. eigenvalues -- 2.75552 2.83976 2.85338 2.86959 2.93932 Alpha virt. eigenvalues -- 3.12534 3.13301 4.01600 4.11848 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28717 4.38999 4.42129 4.46473 Alpha virt. eigenvalues -- 4.52190 4.64570 4.89264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 2 2S -0.00008 0.00004 -0.00013 -0.00024 -0.00048 3 2PX -0.00003 0.00005 -0.00009 -0.00004 0.00000 4 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00004 5 2PZ 0.00001 -0.00003 -0.00001 0.00016 0.00016 6 3S 0.00084 -0.00039 0.00131 -0.00004 0.00142 7 3PX 0.00006 -0.00003 0.00006 0.00006 0.00032 8 3PY 0.00024 -0.00014 -0.00025 0.00030 0.00161 9 3PZ -0.00026 0.00016 -0.00036 -0.00015 0.00004 10 4XX -0.00005 0.00005 -0.00011 -0.00013 -0.00018 11 4YY -0.00003 0.00005 -0.00006 -0.00013 -0.00015 12 4ZZ -0.00003 0.00003 -0.00004 -0.00011 -0.00011 13 4XY 0.00002 0.00000 -0.00002 0.00006 0.00008 14 4XZ 0.00001 -0.00002 0.00002 -0.00006 -0.00005 15 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 16 2 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 17 2S 0.00002 -0.00002 -0.00023 -0.00002 0.00006 18 3 C 1S 0.00003 -0.00001 -0.00006 -0.00014 0.00016 19 2S 0.00007 -0.00004 -0.00013 -0.00024 0.00048 20 2PX 0.00006 0.00000 -0.00009 -0.00004 0.00000 21 2PY 0.00002 0.00001 0.00002 0.00005 0.00004 22 2PZ -0.00003 -0.00001 -0.00001 0.00016 -0.00016 23 3S -0.00080 0.00047 0.00131 -0.00004 -0.00143 24 3PX -0.00006 0.00003 0.00006 0.00006 -0.00032 25 3PY 0.00026 -0.00012 0.00025 -0.00031 0.00161 26 3PZ 0.00028 -0.00012 -0.00036 -0.00015 -0.00004 27 4XX 0.00008 -0.00001 -0.00011 -0.00013 0.00018 28 4YY 0.00006 0.00000 -0.00006 -0.00013 0.00015 29 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 0.00011 30 4XY 0.00001 -0.00001 0.00002 -0.00006 0.00008 31 4XZ -0.00002 -0.00001 0.00002 -0.00006 0.00005 32 4YZ -0.00001 0.00001 -0.00001 -0.00004 -0.00003 33 4 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 34 2S 0.00005 -0.00009 0.00017 -0.00048 -0.00101 35 2PX -0.00001 0.00007 0.00002 -0.00004 0.00003 36 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 37 2PZ -0.00001 0.00002 0.00000 -0.00004 -0.00014 38 3S -0.00056 0.00076 -0.00123 0.00200 0.00438 39 3PX 0.00000 -0.00026 -0.00029 0.00110 0.00155 40 3PY -0.00025 0.00027 -0.00060 0.00031 0.00116 41 3PZ 0.00002 -0.00034 -0.00042 -0.00013 0.00011 42 4XX -0.00003 0.00004 0.00004 -0.00004 -0.00007 43 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 44 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 45 4XY 0.00000 -0.00002 -0.00004 0.00010 0.00017 46 4XZ -0.00001 0.00000 -0.00003 -0.00010 -0.00014 47 4YZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 48 5 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 49 2S -0.00004 0.00002 -0.00016 -0.00016 -0.00019 50 6 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 51 2S -0.00010 -0.00001 0.00017 -0.00048 0.00101 52 2PX 0.00006 0.00003 0.00002 -0.00004 -0.00003 53 2PY -0.00001 0.00001 -0.00004 0.00005 -0.00009 54 2PZ 0.00002 0.00001 0.00000 -0.00005 0.00014 55 3S 0.00095 -0.00002 -0.00123 0.00201 -0.00437 56 3PX -0.00021 -0.00015 -0.00029 0.00111 -0.00154 57 3PY -0.00036 0.00006 0.00060 -0.00031 0.00116 58 3PZ -0.00029 -0.00018 -0.00042 -0.00013 -0.00011 59 4XX 0.00005 0.00000 0.00004 -0.00004 0.00007 60 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 61 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 62 4XY 0.00002 0.00001 0.00004 -0.00010 0.00017 63 4XZ 0.00001 -0.00001 -0.00003 -0.00010 0.00014 64 4YZ 0.00002 0.00001 0.00001 0.00001 -0.00004 65 7 H 1S 0.00002 0.00001 0.00001 -0.00010 0.00014 66 2S 0.00004 -0.00002 -0.00016 -0.00016 0.00019 67 8 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 68 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 69 9 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00004 70 2S -0.00007 0.00012 -0.00005 -0.00012 -0.00011 71 2PX -0.00001 0.00001 -0.00001 -0.00014 -0.00013 72 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 73 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 74 3S 0.00055 -0.00084 0.00014 0.00027 -0.00031 75 3PX 0.00030 -0.00042 0.00023 0.00036 0.00039 76 3PY 0.00015 0.00001 0.00017 -0.00004 -0.00019 77 3PZ 0.00005 -0.00011 0.00008 -0.00035 -0.00053 78 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 79 4YY -0.00001 0.00003 -0.00003 -0.00006 -0.00005 80 4ZZ -0.00001 0.00003 -0.00001 -0.00003 -0.00003 81 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 82 4XZ 0.00001 -0.00002 0.00002 -0.00002 -0.00001 83 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 84 10 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 85 2S 0.00014 0.00001 -0.00005 -0.00012 0.00011 86 2PX 0.00001 0.00000 -0.00001 -0.00014 0.00013 87 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 88 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 89 3S -0.00101 -0.00002 0.00014 0.00028 0.00031 90 3PX -0.00052 0.00001 0.00023 0.00037 -0.00039 91 3PY 0.00008 -0.00013 -0.00017 0.00004 -0.00019 92 3PZ -0.00012 -0.00003 0.00008 -0.00035 0.00053 93 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 94 4YY 0.00003 0.00001 -0.00003 -0.00006 0.00005 95 4ZZ 0.00003 0.00001 -0.00001 -0.00003 0.00003 96 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 97 4XZ -0.00003 -0.00001 0.00002 -0.00002 0.00001 98 4YZ -0.00001 0.00000 -0.00001 0.00002 -0.00006 99 11 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 100 2S -0.00010 0.00001 0.00008 0.00039 -0.00042 101 12 H 1S 0.00007 0.00000 -0.00002 -0.00005 0.00005 102 2S -0.00003 0.00000 0.00006 -0.00037 0.00027 103 13 H 1S -0.00004 0.00006 -0.00002 -0.00005 -0.00005 104 2S 0.00002 -0.00002 0.00006 -0.00037 -0.00027 105 14 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 106 2S 0.00007 -0.00007 0.00008 0.00039 0.00043 107 15 C 1S -0.00001 0.00000 -0.00015 0.70095 0.70357 108 2S -0.00001 0.00025 -0.00042 0.03464 0.03587 109 2PX -0.00012 0.00025 0.00001 0.00032 0.00027 110 2PY 0.00002 -0.00015 -0.00014 -0.00022 0.00013 111 2PZ -0.00008 0.00015 0.00000 0.00053 0.00063 112 3S 0.00076 -0.00196 0.00097 -0.00803 -0.02103 113 3PX 0.00077 -0.00093 0.00072 0.00015 -0.00040 114 3PY -0.00019 0.00071 0.00052 0.00079 -0.00507 115 3PZ 0.00058 -0.00058 0.00075 -0.00103 -0.00367 116 4XX -0.00008 0.00012 0.00007 -0.00633 -0.00606 117 4YY -0.00013 0.00006 -0.00004 -0.00636 -0.00573 118 4ZZ -0.00005 0.00004 -0.00006 -0.00632 -0.00601 119 4XY 0.00001 -0.00009 0.00004 -0.00007 0.00005 120 4XZ -0.00004 0.00007 0.00015 0.00017 0.00015 121 4YZ -0.00001 -0.00007 -0.00001 0.00011 0.00003 122 16 C 1S 0.00001 0.00000 -0.00015 0.70321 -0.70131 123 2S 0.00021 0.00014 -0.00042 0.03476 -0.03576 124 2PX 0.00028 0.00004 0.00001 0.00032 -0.00027 125 2PY 0.00014 0.00007 0.00014 0.00022 0.00013 126 2PZ 0.00017 0.00002 0.00000 0.00053 -0.00063 127 3S -0.00204 -0.00049 0.00097 -0.00809 0.02100 128 3PX -0.00120 0.00010 0.00072 0.00015 0.00040 129 3PY -0.00069 -0.00025 -0.00052 -0.00077 -0.00507 130 3PZ -0.00081 0.00015 0.00075 -0.00104 0.00366 131 4XX 0.00014 0.00000 0.00007 -0.00634 0.00604 132 4YY 0.00012 -0.00007 -0.00004 -0.00638 0.00571 133 4ZZ 0.00006 -0.00002 -0.00006 -0.00634 0.00599 134 4XY 0.00008 0.00005 -0.00004 0.00007 0.00005 135 4XZ 0.00008 0.00001 0.00015 0.00017 -0.00015 136 4YZ 0.00006 0.00005 0.00001 -0.00011 0.00003 137 17 H 1S 0.00008 0.00009 0.00006 -0.00022 0.00011 138 2S 0.00005 0.00014 0.00034 0.00161 -0.00052 139 18 H 1S 0.00003 0.00012 0.00006 -0.00022 -0.00011 140 2S 0.00009 0.00012 0.00034 0.00161 0.00052 141 19 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 142 2S 0.00013 0.00024 0.04856 -0.00063 0.00000 143 2PX -0.00008 -0.00016 -0.00075 -0.00005 0.00000 144 2PY 0.00035 -0.00019 0.00000 0.00000 0.00012 145 2PZ -0.00008 -0.00016 -0.00055 -0.00008 0.00000 146 3S -0.00127 -0.00242 -0.01419 0.00283 0.00000 147 3PX 0.00027 0.00051 0.00099 -0.00136 0.00000 148 3PY -0.00096 0.00050 0.00000 0.00000 0.00018 149 3PZ 0.00027 0.00052 0.00022 -0.00067 0.00000 150 4XX 0.00006 0.00012 -0.00869 0.00008 0.00000 151 4YY 0.00020 0.00038 -0.00878 -0.00001 0.00000 152 4ZZ 0.00005 0.00010 -0.00871 -0.00005 0.00000 153 4XY -0.00015 0.00008 0.00000 0.00000 0.00000 154 4XZ 0.00005 0.00009 -0.00003 0.00022 0.00000 155 4YZ -0.00015 0.00008 0.00000 0.00000 0.00002 156 20 O 1S 0.94766 0.29569 -0.00008 -0.00004 0.00015 157 2S 0.02454 0.00772 -0.00008 0.00002 0.00046 158 2PX -0.00023 -0.00007 -0.00008 0.00008 -0.00005 159 2PY -0.00082 -0.00024 0.00000 -0.00003 -0.00004 160 2PZ -0.00009 -0.00001 -0.00006 0.00007 -0.00001 161 3S 0.01247 0.00374 0.00171 0.00047 -0.00429 162 3PX -0.00039 -0.00002 0.00059 -0.00046 0.00080 163 3PY -0.00034 -0.00021 0.00011 0.00059 0.00050 164 3PZ -0.00014 -0.00003 0.00043 -0.00024 0.00001 165 4XX -0.00782 -0.00242 -0.00019 -0.00020 0.00042 166 4YY -0.00788 -0.00249 -0.00051 -0.00005 0.00042 167 4ZZ -0.00782 -0.00242 -0.00007 -0.00009 0.00036 168 4XY 0.00001 -0.00001 0.00017 -0.00008 0.00015 169 4XZ -0.00003 -0.00003 -0.00017 -0.00028 0.00034 170 4YZ 0.00002 0.00000 0.00018 -0.00005 0.00012 171 21 O 1S -0.29568 0.94766 -0.00008 -0.00004 -0.00015 172 2S -0.00761 0.02458 -0.00008 0.00002 -0.00046 173 2PX 0.00008 -0.00023 -0.00008 0.00008 0.00005 174 2PY -0.00027 0.00081 0.00000 0.00003 -0.00004 175 2PZ 0.00004 -0.00008 -0.00006 0.00007 0.00001 176 3S -0.00402 0.01238 0.00171 0.00046 0.00429 177 3PX 0.00021 -0.00033 0.00059 -0.00045 -0.00080 178 3PY -0.00002 0.00040 -0.00011 -0.00060 0.00050 179 3PZ 0.00006 -0.00014 0.00043 -0.00024 -0.00001 180 4XX 0.00246 -0.00781 -0.00019 -0.00019 -0.00042 181 4YY 0.00243 -0.00790 -0.00051 -0.00005 -0.00042 182 4ZZ 0.00246 -0.00781 -0.00007 -0.00008 -0.00036 183 4XY 0.00001 -0.00001 -0.00017 0.00008 0.00015 184 4XZ -0.00001 -0.00004 -0.00017 -0.00028 -0.00034 185 4YZ 0.00001 -0.00001 -0.00018 0.00005 0.00012 186 22 H 1S 0.00007 0.00013 -0.00007 -0.00013 0.00000 187 2S 0.00001 0.00002 0.00284 -0.00028 0.00000 188 23 H 1S 0.00008 0.00015 -0.00019 -0.00008 0.00000 189 2S 0.00004 0.00007 0.00242 0.00011 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.00935 0.01093 -0.00548 -0.00336 0.69847 2 2S 0.00006 0.00019 -0.00029 -0.00030 0.03485 3 2PX 0.00010 0.00010 0.00003 0.00001 0.00016 4 2PY 0.00003 0.00014 -0.00010 0.00001 -0.00011 5 2PZ 0.00016 0.00000 0.00002 0.00013 -0.00029 6 3S 0.00299 0.01005 -0.00102 -0.00292 -0.00820 7 3PX -0.00043 -0.00240 0.00009 0.00078 -0.00012 8 3PY -0.00054 0.00014 0.00019 -0.00032 0.00069 9 3PZ -0.00134 -0.00544 0.00028 0.00119 0.00126 10 4XX -0.00023 -0.00017 0.00003 -0.00002 -0.00659 11 4YY -0.00016 -0.00025 0.00006 0.00000 -0.00667 12 4ZZ -0.00022 -0.00019 0.00006 0.00001 -0.00651 13 4XY -0.00005 -0.00008 0.00001 -0.00003 -0.00001 14 4XZ 0.00000 0.00000 0.00005 0.00003 0.00012 15 4YZ 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4YY -0.00149 182 4ZZ -0.00786 183 4XY 0.00778 184 4XZ 0.00380 185 4YZ 0.00596 186 22 H 1S 0.53879 187 2S 0.31008 188 23 H 1S 0.53920 189 2S 0.31089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882634 0.368952 0.551360 0.528005 -0.036893 -0.040476 2 H 0.368952 0.612713 -0.050671 -0.050519 -0.007364 0.005937 3 C 0.551360 -0.050671 4.882575 -0.040477 0.006847 0.528018 4 C 0.528005 -0.050519 -0.040477 5.034191 0.361981 -0.023548 5 H -0.036893 -0.007364 0.006847 0.361981 0.607342 0.000278 6 C -0.040476 0.005937 0.528018 -0.023548 0.000278 5.034193 7 H 0.006847 -0.000140 -0.036892 0.000278 -0.000004 0.361981 8 H -0.050671 -0.007235 0.368951 0.005937 -0.000140 -0.050518 9 C -0.024937 0.005176 -0.029300 0.365898 -0.051167 -0.038508 10 C -0.029307 -0.000131 -0.024935 -0.038503 0.005493 0.365910 11 H 0.002364 0.000005 -0.006288 0.002074 -0.000119 -0.033024 12 H 0.000771 0.000015 0.004049 0.002018 -0.000179 -0.039169 13 H 0.004050 -0.000175 0.000771 -0.039157 -0.001367 0.002021 14 H -0.006292 -0.000024 0.002367 -0.033028 -0.000897 0.002071 15 C -0.021704 0.000657 -0.036075 0.159085 -0.014492 -0.012645 16 C -0.036082 0.000524 -0.021703 -0.012644 0.001638 0.159078 17 H 0.001387 0.000013 0.000168 0.002269 -0.000062 -0.034841 18 H 0.000170 -0.000176 0.001386 -0.034837 -0.000545 0.002269 19 C -0.000108 -0.000235 -0.000109 0.000364 -0.000118 0.000365 20 O 0.002956 -0.000046 0.003097 -0.000167 -0.000020 -0.032968 21 O 0.003095 0.000094 0.002953 -0.032976 0.001670 -0.000166 22 H -0.000763 0.001128 -0.000765 0.001403 -0.000006 0.001403 23 H 0.000462 -0.000005 0.000462 -0.000134 0.000001 -0.000134 7 8 9 10 11 12 1 C 0.006847 -0.050671 -0.024937 -0.029307 0.002364 0.000771 2 H -0.000140 -0.007235 0.005176 -0.000131 0.000005 0.000015 3 C -0.036892 0.368951 -0.029300 -0.024935 -0.006288 0.004049 4 C 0.000278 0.005937 0.365898 -0.038503 0.002074 0.002018 5 H -0.000004 -0.000140 -0.051167 0.005493 -0.000119 -0.000179 6 C 0.361981 -0.050518 -0.038508 0.365910 -0.033024 -0.039169 7 H 0.607348 -0.007365 0.005493 -0.051171 -0.000898 -0.001364 8 H -0.007365 0.612712 -0.000132 0.005177 -0.000024 -0.000175 9 C 0.005493 -0.000132 5.086069 0.334344 -0.035437 -0.030677 10 C -0.051171 0.005177 0.334344 5.086068 0.363287 0.359012 11 H -0.000898 -0.000024 -0.035437 0.363287 0.608934 -0.042685 12 H -0.001364 -0.000175 -0.030677 0.359012 -0.042685 0.627288 13 H -0.000179 0.000015 0.359018 -0.030679 0.004904 -0.012257 14 H -0.000119 0.000005 0.363286 -0.035439 -0.011027 0.004906 15 C 0.001637 0.000524 -0.025149 -0.012982 0.000493 0.000641 16 C -0.014486 0.000657 -0.012982 -0.025139 0.002910 -0.006432 17 H -0.000545 -0.000176 0.000142 -0.002553 -0.000344 0.008633 18 H -0.000062 0.000013 -0.002548 0.000141 0.000025 -0.000587 19 C -0.000118 -0.000235 -0.000034 -0.000034 0.000001 -0.000011 20 O 0.001668 0.000094 0.000257 0.000865 -0.000042 0.000187 21 O -0.000020 -0.000046 0.000866 0.000257 -0.000001 -0.000005 22 H -0.000006 0.001127 -0.000039 -0.000039 0.000002 -0.000003 23 H 0.000001 -0.000005 0.000005 0.000005 0.000000 0.000000 13 14 15 16 17 18 1 C 0.004050 -0.006292 -0.021704 -0.036082 0.001387 0.000170 2 H -0.000175 -0.000024 0.000657 0.000524 0.000013 -0.000176 3 C 0.000771 0.002367 -0.036075 -0.021703 0.000168 0.001386 4 C -0.039157 -0.033028 0.159085 -0.012644 0.002269 -0.034837 5 H -0.001367 -0.000897 -0.014492 0.001638 -0.000062 -0.000545 6 C 0.002021 0.002071 -0.012645 0.159078 -0.034841 0.002269 7 H -0.000179 -0.000119 0.001637 -0.014486 -0.000545 -0.000062 8 H 0.000015 0.000005 0.000524 0.000657 -0.000176 0.000013 9 C 0.359018 0.363286 -0.025149 -0.012982 0.000142 -0.002548 10 C -0.030679 -0.035439 -0.012982 -0.025139 -0.002553 0.000141 11 H 0.004904 -0.011027 0.000493 0.002910 -0.000344 0.000025 12 H -0.012257 0.004906 0.000641 -0.006432 0.008633 -0.000587 13 H 0.627264 -0.042681 -0.006427 0.000641 -0.000586 0.008628 14 H -0.042681 0.608937 0.002910 0.000493 0.000025 -0.000344 15 C -0.006427 0.002910 4.932023 0.471508 -0.040674 0.367985 16 C 0.000641 0.000493 0.471508 4.931998 0.367984 -0.040673 17 H -0.000586 0.000025 -0.040674 0.367984 0.562662 -0.001619 18 H 0.008628 -0.000344 0.367985 -0.040673 -0.001619 0.562665 19 C -0.000011 0.000001 -0.053339 -0.053338 0.005552 0.005552 20 O -0.000005 -0.000001 -0.036304 0.226597 -0.034808 0.002058 21 O 0.000186 -0.000042 0.226594 -0.036306 0.002058 -0.034810 22 H -0.000003 0.000002 0.003749 0.003750 -0.000344 -0.000345 23 H 0.000000 0.000000 0.004159 0.004157 0.000066 0.000066 19 20 21 22 23 1 C -0.000108 0.002956 0.003095 -0.000763 0.000462 2 H -0.000235 -0.000046 0.000094 0.001128 -0.000005 3 C -0.000109 0.003097 0.002953 -0.000765 0.000462 4 C 0.000364 -0.000167 -0.032976 0.001403 -0.000134 5 H -0.000118 -0.000020 0.001670 -0.000006 0.000001 6 C 0.000365 -0.032968 -0.000166 0.001403 -0.000134 7 H -0.000118 0.001668 -0.000020 -0.000006 0.000001 8 H -0.000235 0.000094 -0.000046 0.001127 -0.000005 9 C -0.000034 0.000257 0.000866 -0.000039 0.000005 10 C -0.000034 0.000865 0.000257 -0.000039 0.000005 11 H 0.000001 -0.000042 -0.000001 0.000002 0.000000 12 H -0.000011 0.000187 -0.000005 -0.000003 0.000000 13 H -0.000011 -0.000005 0.000186 -0.000003 0.000000 14 H 0.000001 -0.000001 -0.000042 0.000002 0.000000 15 C -0.053339 -0.036304 0.226594 0.003749 0.004159 16 C -0.053338 0.226597 -0.036306 0.003750 0.004157 17 H 0.005552 -0.034808 0.002058 -0.000344 0.000066 18 H 0.005552 0.002058 -0.034810 -0.000345 0.000066 19 C 4.669254 0.250636 0.250642 0.361532 0.355660 20 O 0.250636 8.234594 -0.040873 -0.044658 -0.037545 21 O 0.250642 -0.040873 8.234608 -0.044658 -0.037545 22 H 0.361532 -0.044658 -0.044658 0.626087 -0.059681 23 H 0.355660 -0.037545 -0.037545 -0.059681 0.620094 Mulliken charges: 1 1 C -0.105819 2 H 0.121506 3 C -0.105790 4 C -0.157515 5 H 0.128121 6 C -0.157528 7 H 0.128114 8 H 0.121508 9 C -0.269643 10 C -0.269649 11 H 0.144888 12 H 0.126022 13 H 0.126028 14 H 0.144890 15 C 0.087825 16 C 0.087849 17 H 0.165591 18 H 0.165586 19 C 0.208129 20 O -0.495574 21 O -0.495575 22 H 0.151127 23 H 0.149910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015687 3 C 0.015718 4 C -0.029393 6 C -0.029415 9 C 0.001274 10 C 0.001262 15 C 0.253411 16 C 0.253440 19 C 0.509166 20 O -0.495574 21 O -0.495575 APT charges: 1 1 C -0.497431 2 H 0.489216 3 C -0.497407 4 C -0.482134 5 H 0.466502 6 C -0.482179 7 H 0.466544 8 H 0.489238 9 C -0.945915 10 C -0.945864 11 H 0.558190 12 H 0.407699 13 H 0.407793 14 H 0.558135 15 C -0.353740 16 C -0.353743 17 H 0.483207 18 H 0.483217 19 C -0.524158 20 O -0.332984 21 O -0.333008 22 H 0.304462 23 H 0.634361 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008215 3 C -0.008169 4 C -0.015633 6 C -0.015635 9 C 0.020013 10 C 0.020025 15 C 0.129477 16 C 0.129464 19 C 0.414664 20 O -0.332984 21 O -0.333008 Electronic spatial extent (au): = 1410.9011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4379 Y= 0.0000 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6249 YY= -66.2820 ZZ= -62.7804 XY= 0.0000 XZ= 3.8735 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0625 YY= -1.7196 ZZ= 1.7820 XY= 0.0000 XZ= 3.8735 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3729 YYY= 0.0007 ZZZ= -3.1488 XYY= -4.3877 XXY= 0.0004 XXZ= 2.3016 XZZ= 9.8003 YZZ= 0.0001 YYZ= -2.9594 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7022 YYYY= -455.1785 ZZZZ= -374.2074 XXXY= -0.0002 XXXZ= 9.5875 YYYX= -0.0023 YYYZ= 0.0010 ZZZX= 10.5894 ZZZY= 0.0027 XXYY= -266.3799 XXZZ= -239.5892 YYZZ= -133.3013 XXYZ= -0.0012 YYXZ= 2.6226 ZZXY= 0.0008 N-N= 6.586030504807D+02 E-N=-2.482275164213D+03 KE= 4.957891423136D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163908 29.027127 2 O -19.163902 29.027152 3 O -10.286458 15.889739 4 O -10.242681 15.882573 5 O -10.242145 15.893708 6 O -10.187132 15.881939 7 O -10.187126 15.889051 8 O -10.186834 15.885231 9 O -10.186669 15.891349 10 O -10.168968 15.876889 11 O -10.168460 15.886273 12 O -1.082301 2.281191 13 O -0.993388 2.765547 14 O -0.837184 1.387766 15 O -0.757764 1.701615 16 O -0.738129 1.479144 17 O -0.733938 1.508611 18 O -0.638594 1.878895 19 O -0.608259 1.658016 20 O -0.605051 1.474656 21 O -0.588936 1.404262 22 O -0.528067 1.220393 23 O -0.500990 1.094776 24 O -0.491875 1.131451 25 O -0.473671 1.379828 26 O -0.455840 1.073744 27 O -0.443115 1.579165 28 O -0.425375 1.499282 29 O -0.410448 1.463106 30 O -0.399142 1.225078 31 O -0.392705 1.412507 32 O -0.383717 1.619370 33 O -0.360426 1.477951 34 O -0.355801 1.406779 35 O -0.342290 2.176122 36 O -0.331821 1.831827 37 O -0.323120 1.599398 38 O -0.319422 1.390262 39 O -0.273359 1.543132 40 O -0.198835 1.477010 41 O -0.186865 1.722658 42 V 0.005912 1.530603 43 V 0.019108 1.559286 44 V 0.078060 0.905454 45 V 0.101099 1.301753 46 V 0.106974 1.765933 47 V 0.113310 0.959997 48 V 0.129692 1.412777 49 V 0.136532 1.020815 50 V 0.141425 1.650628 51 V 0.145591 1.326952 52 V 0.165783 1.506849 53 V 0.171157 1.265981 54 V 0.177467 2.081907 55 V 0.186044 1.325565 56 V 0.193994 1.257330 57 V 0.201052 1.189936 58 V 0.204920 1.857502 59 V 0.242648 1.294885 60 V 0.243554 1.344161 61 V 0.246195 1.479924 62 V 0.309018 1.659782 63 V 0.313270 1.479140 64 V 0.327754 1.969951 65 V 0.360824 2.360597 66 V 0.434739 1.985507 67 V 0.467522 1.773564 68 V 0.477482 1.914341 69 V 0.497647 1.773000 70 V 0.506208 2.037288 71 V 0.524941 2.185352 72 V 0.535788 2.539168 73 V 0.537507 1.838533 74 V 0.567298 1.920578 75 V 0.568550 2.043410 76 V 0.577415 1.970488 77 V 0.583391 2.334123 78 V 0.604434 2.045938 79 V 0.641478 2.022146 80 V 0.652260 2.614626 81 V 0.659469 2.489385 82 V 0.688222 2.482720 83 V 0.702202 2.264448 84 V 0.726607 2.406913 85 V 0.744898 2.523336 86 V 0.774374 2.631124 87 V 0.775894 2.353930 88 V 0.801065 2.693014 89 V 0.816253 2.476595 90 V 0.837222 2.554398 91 V 0.837933 2.585385 92 V 0.848574 2.554872 93 V 0.848781 2.770506 94 V 0.863253 2.746123 95 V 0.864886 2.527276 96 V 0.880507 2.371655 97 V 0.884234 2.798235 98 V 0.892385 2.699382 99 V 0.893264 2.452070 100 V 0.907811 2.747443 101 V 0.938227 2.572219 102 V 0.944826 2.524428 103 V 0.954401 2.755073 104 V 0.962561 2.530168 105 V 0.982514 2.441565 106 V 1.029854 2.690029 107 V 1.064498 2.450758 108 V 1.086251 2.994062 109 V 1.122035 2.877246 110 V 1.144936 2.503275 111 V 1.147213 2.553946 112 V 1.196591 2.585863 113 V 1.224655 2.451426 114 V 1.231750 2.877127 115 V 1.245494 2.478176 116 V 1.297429 2.511404 117 V 1.344888 2.607487 118 V 1.374637 3.124191 119 V 1.431249 2.578122 120 V 1.440105 2.656700 121 V 1.463591 2.576139 122 V 1.476315 2.705472 123 V 1.480433 2.654416 124 V 1.543890 2.793773 125 V 1.580747 2.915850 126 V 1.633082 2.802575 127 V 1.652830 2.866693 128 V 1.657420 2.802525 129 V 1.710519 2.860738 130 V 1.726723 2.975187 131 V 1.756300 2.871163 132 V 1.763784 3.101075 133 V 1.787080 3.000109 134 V 1.854163 3.079465 135 V 1.867190 3.244090 136 V 1.890516 3.359380 137 V 1.904235 3.244833 138 V 1.937031 3.850735 139 V 1.971090 3.351400 140 V 1.985204 3.390074 141 V 1.994304 3.626891 142 V 2.016999 3.348437 143 V 2.027827 3.710626 144 V 2.029065 3.573595 145 V 2.070530 3.515241 146 V 2.094925 3.415734 147 V 2.120243 3.509925 148 V 2.152114 3.660087 149 V 2.172374 3.668633 150 V 2.198749 3.524786 151 V 2.241597 3.550225 152 V 2.248872 3.642916 153 V 2.288159 3.666986 154 V 2.297456 3.636192 155 V 2.319307 3.622373 156 V 2.328094 3.671547 157 V 2.367140 3.732987 158 V 2.407001 3.698378 159 V 2.410559 3.830592 160 V 2.447952 3.862736 161 V 2.458519 3.838718 162 V 2.462207 3.861123 163 V 2.515023 3.921341 164 V 2.548404 4.010317 165 V 2.594704 4.321080 166 V 2.632907 4.380387 167 V 2.658540 4.255583 168 V 2.685529 4.264805 169 V 2.695449 4.394488 170 V 2.700882 4.328792 171 V 2.735172 4.248742 172 V 2.755517 4.280755 173 V 2.839761 4.447476 174 V 2.853377 4.627021 175 V 2.869585 4.634590 176 V 2.939316 4.756085 177 V 3.125340 4.954492 178 V 3.133012 4.821304 179 V 4.016003 10.859661 180 V 4.118479 10.602749 181 V 4.151372 10.153213 182 V 4.247216 10.260350 183 V 4.287169 10.375033 184 V 4.389989 10.568909 185 V 4.421295 10.507625 186 V 4.464731 10.424718 187 V 4.521896 10.546728 188 V 4.645700 10.712799 189 V 4.892635 11.636306 Total kinetic energy from orbitals= 4.957891423136D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.804 -0.004 173.594 -16.426 -0.002 165.686 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 0.004974047 -0.015244245 0.013694278 2 1 -0.001479456 0.000387917 -0.000141719 3 6 0.004975887 0.015242974 0.013697065 4 6 -0.011012190 -0.001653822 -0.018256503 5 1 0.001649522 0.000155236 0.003611872 6 6 -0.011009673 0.001655884 -0.018249121 7 1 0.001645472 -0.000153316 0.003609041 8 1 -0.001478862 -0.000387891 -0.000142747 9 6 0.014050075 0.008922323 -0.000098986 10 6 0.014044795 -0.008920954 -0.000108861 11 1 -0.005671470 0.002517869 -0.003749686 12 1 -0.000762396 -0.000226173 0.004954021 13 1 -0.000765244 0.000223128 0.004953536 14 1 -0.005671497 -0.002516598 -0.003753701 15 6 -0.004296829 0.014621262 0.020481059 16 6 -0.004298721 -0.014628414 0.020475260 17 1 -0.000367115 0.003916232 -0.011771426 18 1 -0.000362244 -0.003914048 -0.011770886 19 6 0.022878620 0.000001638 -0.021292067 20 8 -0.003985301 0.018077322 -0.000473667 21 8 -0.003994679 -0.018076209 -0.000471205 22 1 -0.008497426 -0.000000112 -0.002826661 23 1 -0.000565314 -0.000000002 0.007631105 ------------------------------------------------------------------- Cartesian Forces: Max 0.022878620 RMS 0.009295575 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480458 RMS 0.003590993 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 --- -0.04159 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07505 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41545 0.41728 0.43885 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D76 1 0.55187 0.55184 0.18635 -0.18633 -0.14235 D73 R17 D9 D12 D6 1 0.14234 -0.13194 0.12185 -0.12184 0.12041 RFO step: Lambda0=4.214217374D-03 Lambda=-1.19716006D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930531 RMS(Int)= 0.00049640 Iteration 2 RMS(Cart)= 0.00048849 RMS(Int)= 0.00016076 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R2 2.66063 -0.01156 0.00000 0.00280 0.00251 2.66315 R3 2.62360 0.01191 0.00000 -0.00452 -0.00466 2.61894 R4 2.62359 0.01190 0.00000 -0.00452 -0.00466 2.61893 R5 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R7 2.85367 0.00361 0.00000 0.00564 0.00560 2.85927 R8 4.04784 0.00084 0.00000 0.18359 0.18371 4.23155 R9 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R10 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R11 4.04798 0.00084 0.00000 0.18360 0.18373 4.23171 R12 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R13 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R14 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R15 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R16 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R17 2.64439 0.00246 0.00000 -0.02293 -0.02277 2.62162 R18 2.02812 0.00530 0.00000 0.00887 0.00887 2.03699 R19 2.66726 -0.00893 0.00000 -0.03076 -0.03085 2.63642 R20 2.02812 0.00529 0.00000 0.00886 0.00886 2.03699 R21 2.66726 -0.00893 0.00000 -0.03078 -0.03086 2.63640 R22 2.74590 -0.01548 0.00000 -0.04368 -0.04348 2.70241 R23 2.74589 -0.01548 0.00000 -0.04369 -0.04349 2.70240 R24 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R25 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 A1 2.09696 0.00015 0.00000 -0.00215 -0.00227 2.09469 A2 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10233 A3 2.06024 -0.00030 0.00000 0.00496 0.00480 2.06504 A4 2.06026 -0.00030 0.00000 0.00496 0.00480 2.06506 A5 2.09696 0.00015 0.00000 -0.00215 -0.00227 2.09468 A6 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10231 A7 2.09656 -0.00076 0.00000 -0.00754 -0.00768 2.08888 A8 2.09447 0.00006 0.00000 0.00585 0.00600 2.10047 A9 1.70229 0.00252 0.00000 0.00321 0.00322 1.70551 A10 2.01604 -0.00078 0.00000 0.00428 0.00427 2.02031 A11 1.71223 0.00002 0.00000 0.00309 0.00328 1.71551 A12 1.66233 0.00102 0.00000 -0.01265 -0.01281 1.64952 A13 2.09655 -0.00076 0.00000 -0.00754 -0.00768 2.08887 A14 2.09453 0.00006 0.00000 0.00585 0.00600 2.10053 A15 1.70221 0.00253 0.00000 0.00322 0.00323 1.70544 A16 2.01601 -0.00078 0.00000 0.00429 0.00428 2.02029 A17 1.71234 0.00001 0.00000 0.00307 0.00326 1.71560 A18 1.66225 0.00102 0.00000 -0.01265 -0.01281 1.64944 A19 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A20 1.93896 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A21 1.87872 0.00169 0.00000 0.00319 0.00325 1.88197 A22 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A23 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A24 1.83856 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A25 1.96890 -0.00151 0.00000 -0.00032 -0.00052 1.96838 A26 1.87876 0.00169 0.00000 0.00319 0.00325 1.88200 A27 1.93893 -0.00149 0.00000 -0.00834 -0.00826 1.93066 A28 1.90606 0.00023 0.00000 -0.00331 -0.00317 1.90289 A29 1.92712 0.00171 0.00000 0.00919 0.00917 1.93630 A30 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A31 1.88256 -0.00061 0.00000 -0.00884 -0.00863 1.87393 A32 1.53319 0.00226 0.00000 0.00133 0.00049 1.53368 A33 1.77882 0.00558 0.00000 0.01673 0.01664 1.79547 A34 2.29953 -0.00319 0.00000 -0.03813 -0.03821 2.26131 A35 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90475 A36 1.94732 0.00302 0.00000 0.03835 0.03848 1.98580 A37 1.88253 -0.00061 0.00000 -0.00885 -0.00864 1.87389 A38 1.53304 0.00226 0.00000 0.00135 0.00051 1.53355 A39 1.77891 0.00558 0.00000 0.01672 0.01664 1.79555 A40 2.29957 -0.00319 0.00000 -0.03814 -0.03822 2.26134 A41 1.90620 -0.00306 0.00000 -0.00136 -0.00144 1.90476 A42 1.94734 0.00302 0.00000 0.03835 0.03848 1.98582 A43 1.85873 0.00363 0.00000 0.01216 0.01206 1.87079 A44 1.89741 0.00171 0.00000 0.01534 0.01503 1.91244 A45 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A46 1.89742 0.00171 0.00000 0.01534 0.01504 1.91246 A47 1.88611 0.00076 0.00000 0.01880 0.01840 1.90452 A48 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 A49 1.86977 0.00120 0.00000 -0.00281 -0.00281 1.86696 A50 1.86977 0.00119 0.00000 -0.00281 -0.00282 1.86696 D1 2.95166 -0.00155 0.00000 -0.02833 -0.02846 2.92320 D2 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D3 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D4 -2.95172 0.00154 0.00000 0.02832 0.02845 -2.92327 D5 0.00041 0.00214 0.00000 0.03810 0.03810 0.03850 D6 2.71459 -0.00202 0.00000 0.04605 0.04606 2.76065 D7 -1.81392 0.00074 0.00000 0.03450 0.03435 -1.77958 D8 2.95062 0.00061 0.00000 0.01018 0.01013 2.96075 D9 -0.61839 -0.00355 0.00000 0.01813 0.01809 -0.60029 D10 1.13628 -0.00079 0.00000 0.00659 0.00638 1.14267 D11 -2.95067 -0.00061 0.00000 -0.01014 -0.01009 -2.96076 D12 0.61829 0.00355 0.00000 -0.01811 -0.01808 0.60021 D13 -1.13626 0.00079 0.00000 -0.00657 -0.00637 -1.14262 D14 -0.00045 -0.00214 0.00000 -0.03807 -0.03807 -0.03852 D15 -2.71468 0.00202 0.00000 -0.04604 -0.04605 -2.76073 D16 1.81396 -0.00074 0.00000 -0.03450 -0.03434 1.77962 D17 0.58859 0.00301 0.00000 -0.01885 -0.01877 0.56983 D18 2.76327 0.00298 0.00000 -0.01341 -0.01345 2.74982 D19 -1.51540 0.00251 0.00000 -0.01669 -0.01670 -1.53209 D20 -2.96153 -0.00097 0.00000 -0.01407 -0.01395 -2.97548 D21 -0.78685 -0.00100 0.00000 -0.00864 -0.00864 -0.79549 D22 1.21767 -0.00147 0.00000 -0.01191 -0.01188 1.20579 D23 -1.18871 -0.00059 0.00000 -0.01617 -0.01597 -1.20468 D24 0.98597 -0.00062 0.00000 -0.01074 -0.01065 0.97531 D25 2.99049 -0.00109 0.00000 -0.01401 -0.01390 2.97659 D26 -0.99922 0.00063 0.00000 0.00379 0.00368 -0.99553 D27 2.95442 0.00331 0.00000 0.04671 0.04665 3.00107 D28 1.00664 -0.00050 0.00000 0.00647 0.00623 1.01287 D29 -3.12883 0.00079 0.00000 0.01006 0.01005 -3.11878 D30 0.82481 0.00347 0.00000 0.05298 0.05302 0.87783 D31 -1.12297 -0.00034 0.00000 0.01274 0.01260 -1.11037 D32 1.11689 0.00138 0.00000 0.00773 0.00774 1.12463 D33 -1.21267 0.00406 0.00000 0.05065 0.05071 -1.16195 D34 3.12274 0.00025 0.00000 0.01041 0.01029 3.13303 D35 -0.58819 -0.00301 0.00000 0.01884 0.01876 -0.56942 D36 1.51584 -0.00251 0.00000 0.01668 0.01668 1.53252 D37 -2.76283 -0.00298 0.00000 0.01340 0.01344 -2.74939 D38 2.96189 0.00097 0.00000 0.01404 0.01392 2.97581 D39 -1.21727 0.00147 0.00000 0.01188 0.01184 -1.20543 D40 0.78724 0.00100 0.00000 0.00860 0.00860 0.79584 D41 1.18899 0.00059 0.00000 0.01617 0.01597 1.20496 D42 -2.99017 0.00109 0.00000 0.01400 0.01389 -2.97628 D43 -0.98566 0.00062 0.00000 0.01073 0.01065 -0.97501 D44 0.99946 -0.00063 0.00000 -0.00379 -0.00369 0.99578 D45 -2.95420 -0.00331 0.00000 -0.04670 -0.04665 -3.00085 D46 -1.00643 0.00050 0.00000 -0.00647 -0.00623 -1.01266 D47 3.12907 -0.00079 0.00000 -0.01007 -0.01005 3.11901 D48 -0.82459 -0.00347 0.00000 -0.05298 -0.05302 -0.87761 D49 1.12318 0.00034 0.00000 -0.01274 -0.01260 1.11058 D50 -1.11667 -0.00138 0.00000 -0.00774 -0.00774 -1.12442 D51 1.21285 -0.00406 0.00000 -0.05065 -0.05071 1.16214 D52 -3.12256 -0.00025 0.00000 -0.01041 -0.01029 -3.13285 D53 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D54 -2.08860 -0.00132 0.00000 -0.00156 -0.00160 -2.09020 D55 2.18083 -0.00176 0.00000 -0.00412 -0.00419 2.17663 D56 -2.18139 0.00176 0.00000 0.00413 0.00420 -2.17719 D57 2.01346 0.00044 0.00000 0.00257 0.00260 2.01606 D58 -0.00030 0.00000 0.00000 0.00001 0.00001 -0.00029 D59 2.08802 0.00132 0.00000 0.00157 0.00161 2.08963 D60 -0.00031 0.00000 0.00000 0.00001 0.00001 -0.00031 D61 -2.01408 -0.00044 0.00000 -0.00255 -0.00258 -2.01666 D62 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00014 D63 -1.80765 -0.00091 0.00000 0.02773 0.02740 -1.78025 D64 1.91992 0.00473 0.00000 0.01441 0.01436 1.93428 D65 1.80758 0.00091 0.00000 -0.02774 -0.02741 1.78017 D66 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D67 -2.55554 0.00564 0.00000 -0.01333 -0.01306 -2.56860 D68 -1.92012 -0.00473 0.00000 -0.01442 -0.01437 -1.93449 D69 2.55556 -0.00564 0.00000 0.01330 0.01303 2.56859 D70 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D71 -1.89186 -0.00059 0.00000 -0.01091 -0.01099 -1.90285 D72 0.09654 0.00019 0.00000 -0.01346 -0.01336 0.08318 D73 2.77838 -0.00602 0.00000 -0.02788 -0.02797 2.75041 D74 1.89196 0.00059 0.00000 0.01091 0.01099 1.90296 D75 -0.09645 -0.00019 0.00000 0.01347 0.01338 -0.08307 D76 -2.77840 0.00602 0.00000 0.02790 0.02799 -2.75041 D77 0.15262 0.00084 0.00000 -0.02008 -0.02009 0.13254 D78 -1.88900 -0.00396 0.00000 -0.05223 -0.05245 -1.94145 D79 2.17547 0.00393 0.00000 0.01703 0.01730 2.19278 D80 -0.15266 -0.00084 0.00000 0.02007 0.02008 -0.13258 D81 1.88896 0.00396 0.00000 0.05222 0.05244 1.94140 D82 -2.17551 -0.00393 0.00000 -0.01704 -0.01731 -2.19282 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190898 0.001800 NO RMS Displacement 0.039261 0.001200 NO Predicted change in Energy=-4.007361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656647 0.704493 1.485710 2 1 0 0.179736 1.248170 2.297257 3 6 0 0.656786 -0.704783 1.485594 4 6 0 1.032144 1.362044 0.324977 5 1 0 0.880402 2.436975 0.241039 6 6 0 1.032368 -1.362087 0.324752 7 1 0 0.880837 -2.437038 0.240671 8 1 0 0.180008 -1.248685 2.297068 9 6 0 2.098470 0.776359 -0.574618 10 6 0 2.098465 -0.776078 -0.574905 11 1 0 3.076901 -1.135439 -0.217076 12 1 0 2.001096 -1.169159 -1.597988 13 1 0 2.001404 1.169819 -1.597580 14 1 0 3.076802 1.135576 -0.216355 15 6 0 -0.672423 0.693652 -0.964170 16 6 0 -0.672443 -0.693649 -0.964194 17 1 0 -0.319971 -1.380238 -1.716713 18 1 0 -0.319962 1.380230 -1.716705 19 6 0 -2.441753 0.000007 0.278532 20 8 0 -1.789311 -1.150953 -0.264303 21 8 0 -1.789334 1.150959 -0.264330 22 1 0 -2.338676 0.000014 1.370506 23 1 0 -3.493583 -0.000005 -0.037829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087031 0.000000 3 C 1.409276 2.168041 0.000000 4 C 1.385883 2.151616 2.399937 0.000000 5 H 2.144940 2.476332 3.386675 1.088829 0.000000 6 C 2.399947 3.381006 1.385880 2.724131 3.803022 7 H 3.386680 4.278066 2.144933 3.803028 4.874013 8 H 2.168039 2.496856 1.087032 3.381004 4.278072 9 C 2.515744 3.485944 2.918340 1.513060 2.215092 10 C 2.918401 4.003550 2.515785 2.553115 3.531735 11 H 3.484603 4.516307 2.990235 3.272961 4.218604 12 H 3.850625 4.932927 3.395776 3.323199 4.200259 13 H 3.395817 4.300508 3.850726 2.161630 2.498569 14 H 2.989985 3.837175 3.484255 2.127194 2.593650 15 C 2.787195 3.416221 3.118294 2.239240 2.627350 16 C 3.118223 3.890236 2.787191 2.965376 3.696583 17 H 3.944034 4.823919 3.415416 3.676523 4.454750 18 H 3.415531 4.047101 3.944114 2.448875 2.527913 19 C 3.399068 3.536292 3.399216 3.731656 4.120307 20 O 3.533828 4.024243 3.040493 3.824005 4.500663 21 O 3.040525 3.232401 3.534051 2.890083 3.006114 22 H 3.079208 2.959588 3.079412 3.782946 4.192486 23 H 4.476819 4.528117 4.476952 4.740149 5.014817 6 7 8 9 10 6 C 0.000000 7 H 1.088830 0.000000 8 H 2.151606 2.476310 0.000000 9 C 2.553114 3.531749 4.003484 0.000000 10 C 1.513060 2.215078 3.485981 1.552437 0.000000 11 H 2.127219 2.593529 3.837412 2.177186 1.102053 12 H 2.161616 2.498633 4.300483 2.200411 1.100315 13 H 3.323392 4.200507 4.933045 1.100311 2.200409 14 H 3.272740 4.218378 4.515907 1.102054 2.177183 15 C 2.965416 3.696684 3.890371 2.799364 3.160609 16 C 2.239324 2.627505 3.416222 3.160800 2.799334 17 H 2.448822 2.527869 4.046940 3.435716 2.741818 18 H 3.676499 4.454747 4.824059 2.741868 3.435427 19 C 3.731883 4.120707 3.536574 4.684465 4.684468 20 O 2.890231 3.006444 3.232397 4.350364 3.918138 21 O 3.824189 4.500951 4.024595 3.918115 4.350277 22 H 3.783233 4.192971 2.959989 4.906575 4.906644 23 H 4.740355 5.015201 4.528380 5.671150 5.671132 11 12 13 14 15 11 H 0.000000 12 H 1.750832 0.000000 13 H 2.894253 2.338978 0.000000 14 H 2.271016 2.894453 1.750839 0.000000 15 C 4.238060 3.319562 2.788779 3.848534 0.000000 16 C 3.848499 2.788479 3.320113 4.238180 1.387301 17 H 3.721234 2.333667 3.450472 4.485361 2.234180 18 H 4.485104 3.449752 2.333924 3.721413 1.077927 19 C 5.656007 4.962579 4.962851 5.655871 2.270678 20 O 4.866466 4.018238 4.640380 5.376762 2.267117 21 O 5.376811 4.639930 4.018408 4.866397 1.395133 22 H 5.756574 5.386329 5.386489 5.756304 2.950973 23 H 6.670278 5.830311 5.830625 6.670186 3.049297 16 17 18 19 20 16 C 0.000000 17 H 1.077926 0.000000 18 H 2.234164 2.760467 0.000000 19 C 2.270680 3.223048 3.223039 0.000000 20 O 1.395123 2.078708 3.267314 1.430056 0.000000 21 O 2.267121 3.267323 2.078704 1.430049 2.301912 22 H 2.950987 3.938424 3.938410 1.096828 2.073433 23 H 3.049283 3.846493 3.846497 1.098377 2.068941 21 22 23 21 O 0.000000 22 H 2.073437 0.000000 23 H 2.068934 1.821323 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700200 -0.704500 1.465617 2 1 0 -0.246803 -1.248179 2.290529 3 6 0 -0.700337 0.704777 1.465502 4 6 0 -1.042190 -1.362046 0.294572 5 1 0 -0.888098 -2.436977 0.215024 6 6 0 -1.042411 1.362085 0.294351 7 1 0 -0.888528 2.437036 0.214663 8 1 0 -0.247073 1.248676 2.290343 9 6 0 -2.082229 -0.776359 -0.635287 10 6 0 -2.082218 0.776078 -0.635569 11 1 0 -3.070532 1.135437 -0.305998 12 1 0 -1.955494 1.169163 -1.655430 13 1 0 -1.955810 -1.169815 -1.655040 14 1 0 -3.070451 -1.135579 -0.305284 15 6 0 0.698712 -0.693647 -0.945064 16 6 0 0.698732 0.693654 -0.945082 17 1 0 0.368026 1.380245 -1.707415 18 1 0 0.368021 -1.380222 -1.707418 19 6 0 2.431605 -0.000005 0.347965 20 8 0 1.795028 1.150956 -0.213388 21 8 0 1.795055 -1.150956 -0.213423 22 1 0 2.297196 -0.000016 1.436526 23 1 0 3.492091 0.000009 0.061956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376444 1.0404417 0.9659695 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 653.9157468031 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000002 0.013855 -0.000001 Ang= -1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121312 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.002929797 -0.004704266 0.004933018 2 1 -0.000908610 0.000056725 -0.000293098 3 6 0.002931008 0.004704162 0.004934159 4 6 -0.004615878 -0.000729532 -0.006803619 5 1 0.000905810 0.000172199 0.001927842 6 6 -0.004614192 0.000730081 -0.006800514 7 1 0.000903517 -0.000171515 0.001926254 8 1 -0.000908335 -0.000056839 -0.000293311 9 6 0.004723223 0.002880780 0.000220260 10 6 0.004721277 -0.002880287 0.000216915 11 1 -0.001479759 0.000607490 -0.001111240 12 1 -0.000431598 -0.000036520 0.001383633 13 1 -0.000432932 0.000035348 0.001383317 14 1 -0.001479621 -0.000606892 -0.001112661 15 6 -0.000438122 0.006635018 0.006955020 16 6 -0.000437586 -0.006637239 0.006952557 17 1 -0.000162138 0.002436497 -0.004637684 18 1 -0.000159793 -0.002435680 -0.004636868 19 6 0.005963643 0.000000235 -0.006585397 20 8 -0.001787850 0.004430973 -0.000189146 21 8 -0.001790293 -0.004430640 -0.000189342 22 1 -0.002964775 -0.000000106 -0.000671066 23 1 -0.000466794 0.000000008 0.002490970 ------------------------------------------------------------------- Cartesian Forces: Max 0.006955020 RMS 0.003209544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003888196 RMS 0.001174863 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 --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41543 0.41745 0.43865 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D76 1 0.55903 0.55901 0.17961 -0.17958 -0.14575 D73 R17 D9 D12 D6 1 0.14573 -0.12718 0.11963 -0.11962 0.11607 RFO step: Lambda0=5.905204596D-04 Lambda=-2.36995510D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505085 RMS(Int)= 0.00048800 Iteration 2 RMS(Cart)= 0.00053724 RMS(Int)= 0.00009791 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R2 2.66315 -0.00349 0.00000 0.00358 0.00348 2.66662 R3 2.61894 0.00389 0.00000 -0.00450 -0.00455 2.61439 R4 2.61893 0.00389 0.00000 -0.00450 -0.00455 2.61439 R5 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R6 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R7 2.85927 0.00122 0.00000 0.00297 0.00297 2.86224 R8 4.23155 0.00085 0.00000 0.11064 0.11068 4.34223 R9 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R10 2.85927 0.00122 0.00000 0.00297 0.00297 2.86223 R11 4.23171 0.00085 0.00000 0.11061 0.11064 4.34235 R12 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R13 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R14 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R15 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R16 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R17 2.62162 0.00190 0.00000 -0.00997 -0.00990 2.61172 R18 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R19 2.63642 -0.00146 0.00000 -0.01139 -0.01140 2.62502 R20 2.03699 0.00163 0.00000 0.00460 0.00460 2.04158 R21 2.63640 -0.00146 0.00000 -0.01138 -0.01140 2.62500 R22 2.70241 -0.00359 0.00000 -0.01189 -0.01185 2.69057 R23 2.70240 -0.00359 0.00000 -0.01188 -0.01184 2.69056 R24 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R25 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 A1 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A2 2.10233 -0.00008 0.00000 -0.00572 -0.00589 2.09644 A3 2.06504 -0.00011 0.00000 0.00317 0.00311 2.06816 A4 2.06506 -0.00011 0.00000 0.00317 0.00311 2.06817 A5 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A6 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09642 A7 2.08888 -0.00032 0.00000 -0.00970 -0.00980 2.07908 A8 2.10047 -0.00011 0.00000 0.00311 0.00317 2.10364 A9 1.70551 0.00112 0.00000 0.00242 0.00245 1.70796 A10 2.02031 -0.00020 0.00000 0.00407 0.00410 2.02441 A11 1.71551 0.00007 0.00000 0.01324 0.01333 1.72884 A12 1.64952 0.00032 0.00000 -0.00911 -0.00920 1.64032 A13 2.08887 -0.00032 0.00000 -0.00969 -0.00979 2.07908 A14 2.10053 -0.00011 0.00000 0.00309 0.00315 2.10368 A15 1.70544 0.00112 0.00000 0.00244 0.00247 1.70791 A16 2.02029 -0.00020 0.00000 0.00408 0.00411 2.02440 A17 1.71560 0.00006 0.00000 0.01321 0.01329 1.72889 A18 1.64944 0.00032 0.00000 -0.00910 -0.00918 1.64026 A19 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A20 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A21 1.88197 0.00060 0.00000 0.00301 0.00304 1.88501 A22 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A23 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A24 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A25 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A26 1.88200 0.00060 0.00000 0.00300 0.00303 1.88503 A27 1.93066 -0.00058 0.00000 -0.00579 -0.00576 1.92490 A28 1.90289 0.00005 0.00000 0.00062 0.00065 1.90354 A29 1.93630 0.00054 0.00000 0.00178 0.00178 1.93807 A30 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 A31 1.87393 -0.00033 0.00000 -0.00522 -0.00515 1.86878 A32 1.53368 0.00095 0.00000 0.01026 0.00990 1.54358 A33 1.79547 0.00236 0.00000 0.01205 0.01205 1.80752 A34 2.26131 -0.00151 0.00000 -0.03791 -0.03787 2.22344 A35 1.90475 -0.00104 0.00000 0.00228 0.00215 1.90691 A36 1.98580 0.00117 0.00000 0.02802 0.02796 2.01376 A37 1.87389 -0.00034 0.00000 -0.00521 -0.00514 1.86875 A38 1.53355 0.00095 0.00000 0.01031 0.00995 1.54350 A39 1.79555 0.00236 0.00000 0.01204 0.01204 1.80758 A40 2.26134 -0.00151 0.00000 -0.03792 -0.03788 2.22346 A41 1.90476 -0.00104 0.00000 0.00228 0.00215 1.90691 A42 1.98582 0.00117 0.00000 0.02801 0.02795 2.01377 A43 1.87079 0.00096 0.00000 0.00814 0.00775 1.87855 A44 1.91244 0.00062 0.00000 0.00443 0.00447 1.91691 A45 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A46 1.91246 0.00062 0.00000 0.00442 0.00446 1.91692 A47 1.90452 0.00032 0.00000 0.00997 0.00991 1.91442 A48 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A49 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A50 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 D1 2.92320 -0.00073 0.00000 -0.03064 -0.03070 2.89250 D2 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D3 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D4 -2.92327 0.00073 0.00000 0.03063 0.03069 -2.89257 D5 0.03850 0.00112 0.00000 0.04834 0.04829 0.08679 D6 2.76065 -0.00062 0.00000 0.04243 0.04244 2.80309 D7 -1.77958 0.00043 0.00000 0.03389 0.03382 -1.74575 D8 2.96075 0.00040 0.00000 0.01789 0.01782 2.97857 D9 -0.60029 -0.00134 0.00000 0.01198 0.01197 -0.58832 D10 1.14267 -0.00029 0.00000 0.00343 0.00335 1.14602 D11 -2.96076 -0.00040 0.00000 -0.01785 -0.01778 -2.97854 D12 0.60021 0.00134 0.00000 -0.01195 -0.01194 0.58827 D13 -1.14262 0.00029 0.00000 -0.00343 -0.00335 -1.14597 D14 -0.03852 -0.00112 0.00000 -0.04831 -0.04826 -0.08678 D15 -2.76073 0.00062 0.00000 -0.04241 -0.04242 -2.80315 D16 1.77962 -0.00043 0.00000 -0.03389 -0.03383 1.74579 D17 0.56983 0.00117 0.00000 -0.01225 -0.01223 0.55760 D18 2.74982 0.00111 0.00000 -0.01421 -0.01421 2.73561 D19 -1.53209 0.00098 0.00000 -0.01523 -0.01522 -1.54731 D20 -2.97548 -0.00053 0.00000 -0.02111 -0.02111 -2.99659 D21 -0.79549 -0.00059 0.00000 -0.02307 -0.02309 -0.81858 D22 1.20579 -0.00072 0.00000 -0.02409 -0.02410 1.18169 D23 -1.20468 -0.00033 0.00000 -0.01013 -0.01008 -1.21475 D24 0.97531 -0.00039 0.00000 -0.01209 -0.01206 0.96325 D25 2.97659 -0.00052 0.00000 -0.01311 -0.01307 2.96352 D26 -0.99553 0.00027 0.00000 0.00272 0.00268 -0.99285 D27 3.00107 0.00161 0.00000 0.04057 0.04056 3.04163 D28 1.01287 0.00004 0.00000 0.00865 0.00847 1.02135 D29 -3.11878 0.00030 0.00000 0.00890 0.00888 -3.10990 D30 0.87783 0.00164 0.00000 0.04674 0.04676 0.92458 D31 -1.11037 0.00007 0.00000 0.01482 0.01467 -1.09571 D32 1.12463 0.00043 0.00000 0.00444 0.00445 1.12908 D33 -1.16195 0.00176 0.00000 0.04229 0.04233 -1.11962 D34 3.13303 0.00020 0.00000 0.01037 0.01024 -3.13991 D35 -0.56942 -0.00117 0.00000 0.01218 0.01215 -0.55727 D36 1.53252 -0.00098 0.00000 0.01514 0.01514 1.54766 D37 -2.74939 -0.00111 0.00000 0.01413 0.01413 -2.73527 D38 2.97581 0.00053 0.00000 0.02103 0.02103 2.99684 D39 -1.20543 0.00072 0.00000 0.02400 0.02401 -1.18142 D40 0.79584 0.00059 0.00000 0.02298 0.02300 0.81884 D41 1.20496 0.00033 0.00000 0.01008 0.01003 1.21499 D42 -2.97628 0.00052 0.00000 0.01305 0.01301 -2.96327 D43 -0.97501 0.00039 0.00000 0.01203 0.01200 -0.96301 D44 0.99578 -0.00027 0.00000 -0.00276 -0.00272 0.99306 D45 -3.00085 -0.00161 0.00000 -0.04060 -0.04059 -3.04145 D46 -1.01266 -0.00004 0.00000 -0.00868 -0.00850 -1.02116 D47 3.11901 -0.00031 0.00000 -0.00893 -0.00891 3.11010 D48 -0.87761 -0.00164 0.00000 -0.04677 -0.04679 -0.92440 D49 1.11058 -0.00007 0.00000 -0.01485 -0.01469 1.09589 D50 -1.12442 -0.00043 0.00000 -0.00447 -0.00448 -1.12890 D51 1.16214 -0.00176 0.00000 -0.04231 -0.04235 1.11979 D52 -3.13285 -0.00020 0.00000 -0.01039 -0.01026 3.14007 D53 -0.00026 0.00000 0.00000 0.00005 0.00005 -0.00021 D54 -2.09020 -0.00050 0.00000 -0.00432 -0.00433 -2.09452 D55 2.17663 -0.00067 0.00000 -0.00604 -0.00606 2.17057 D56 -2.17719 0.00067 0.00000 0.00614 0.00616 -2.17102 D57 2.01606 0.00017 0.00000 0.00178 0.00179 2.01785 D58 -0.00029 0.00000 0.00000 0.00006 0.00006 -0.00024 D59 2.08963 0.00050 0.00000 0.00443 0.00443 2.09406 D60 -0.00031 0.00000 0.00000 0.00006 0.00006 -0.00025 D61 -2.01666 -0.00017 0.00000 -0.00166 -0.00167 -2.01833 D62 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D63 -1.78025 -0.00026 0.00000 0.00924 0.00919 -1.77106 D64 1.93428 0.00208 0.00000 0.01246 0.01242 1.94670 D65 1.78017 0.00026 0.00000 -0.00927 -0.00922 1.77095 D66 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00000 D67 -2.56860 0.00234 0.00000 0.00317 0.00318 -2.56542 D68 -1.93449 -0.00208 0.00000 -0.01243 -0.01239 -1.94688 D69 2.56859 -0.00234 0.00000 -0.00321 -0.00322 2.56536 D70 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D71 -1.90285 -0.00032 0.00000 -0.03271 -0.03269 -1.93554 D72 0.08318 0.00001 0.00000 -0.03192 -0.03182 0.05136 D73 2.75041 -0.00275 0.00000 -0.05685 -0.05712 2.69329 D74 1.90296 0.00032 0.00000 0.03270 0.03267 1.93563 D75 -0.08307 -0.00001 0.00000 0.03191 0.03180 -0.05127 D76 -2.75041 0.00275 0.00000 0.05689 0.05715 -2.69326 D77 0.13254 0.00015 0.00000 -0.05044 -0.05044 0.08210 D78 -1.94145 -0.00147 0.00000 -0.06285 -0.06283 -2.00428 D79 2.19278 0.00124 0.00000 -0.02875 -0.02871 2.16407 D80 -0.13258 -0.00015 0.00000 0.05045 0.05045 -0.08213 D81 1.94140 0.00147 0.00000 0.06286 0.06284 2.00424 D82 -2.19282 -0.00124 0.00000 0.02876 0.02872 -2.16410 Item Value Threshold Converged? Maximum Force 0.003888 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217480 0.001800 NO RMS Displacement 0.035026 0.001200 NO Predicted change in Energy=-9.747533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705898 0.705417 1.509714 2 1 0 0.213201 1.245997 2.314441 3 6 0 0.706027 -0.705699 1.509597 4 6 0 1.065512 1.365613 0.348325 5 1 0 0.923242 2.443263 0.285637 6 6 0 1.065713 -1.365650 0.348092 7 1 0 0.923613 -2.443314 0.285240 8 1 0 0.213453 -1.246502 2.314249 9 6 0 2.110406 0.779060 -0.578095 10 6 0 2.110408 -0.778787 -0.578357 11 1 0 3.095580 -1.137727 -0.250028 12 1 0 1.982062 -1.172986 -1.595396 13 1 0 1.982298 1.173594 -1.595032 14 1 0 3.095498 1.137889 -0.249402 15 6 0 -0.701464 0.691040 -0.956537 16 6 0 -0.701473 -0.691022 -0.956572 17 1 0 -0.339146 -1.347112 -1.734673 18 1 0 -0.339125 1.347150 -1.734615 19 6 0 -2.486560 -0.000007 0.242041 20 8 0 -1.813362 -1.149179 -0.261324 21 8 0 -1.813393 1.149177 -0.261324 22 1 0 -2.453761 -0.000013 1.338759 23 1 0 -3.530016 -0.000019 -0.105404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087457 0.000000 3 C 1.411115 2.167895 0.000000 4 C 1.383476 2.146242 2.401690 0.000000 5 H 2.136753 2.460417 3.385443 1.088807 0.000000 6 C 2.401697 3.378462 1.383475 2.731263 3.812088 7 H 3.385445 4.270053 2.136750 3.812091 4.886577 8 H 2.167894 2.492499 1.087457 3.378462 4.270063 9 C 2.517343 3.490585 2.921515 1.514630 2.219226 10 C 2.921567 4.008419 2.517375 2.559101 3.540827 11 H 3.493487 4.535058 2.998815 3.278096 4.222497 12 H 3.846908 4.926172 3.389337 3.326049 4.211489 13 H 3.389371 4.291728 3.846990 2.157314 2.504112 14 H 2.998618 3.859095 3.493202 2.128374 2.590167 15 C 2.839590 3.441495 3.164447 2.297807 2.693130 16 C 3.164381 3.910013 2.839589 3.009110 3.742530 17 H 3.978824 4.839899 3.468297 3.697407 4.476854 18 H 3.468367 4.087806 3.978875 2.512367 2.622300 19 C 3.506623 3.624373 3.506753 3.807024 4.195023 20 O 3.594826 4.059358 3.111295 3.870887 4.549045 21 O 3.111323 3.278876 3.595025 2.950697 3.076199 22 H 3.241960 3.101158 3.242135 3.902714 4.299165 23 H 4.587942 4.628162 4.588058 4.815569 5.094512 6 7 8 9 10 6 C 0.000000 7 H 1.088808 0.000000 8 H 2.146234 2.460399 0.000000 9 C 2.559099 3.540836 4.008365 0.000000 10 C 1.514629 2.219218 3.490611 1.557847 0.000000 11 H 2.128393 2.590079 3.859275 2.179970 1.098727 12 H 2.157304 2.504164 4.291702 2.204962 1.098287 13 H 3.326202 4.211681 4.926272 1.098285 2.204957 14 H 3.277915 4.222314 4.534733 1.098728 2.179968 15 C 3.009144 3.742600 3.910139 2.838588 3.195315 16 C 2.297873 2.693237 3.441500 3.195474 2.838560 17 H 2.512346 2.622263 4.087696 3.443630 2.767738 18 H 3.697368 4.476822 4.840008 2.767756 3.443365 19 C 3.807214 4.195342 3.624620 4.734097 4.734097 20 O 2.950817 3.076450 3.278876 4.383424 3.953944 21 O 3.871046 4.549277 4.059675 3.953926 4.383352 22 H 3.902959 4.299567 3.101508 5.011278 5.011334 23 H 4.815738 5.094811 4.628391 5.713560 5.713541 11 12 13 14 15 11 H 0.000000 12 H 1.746764 0.000000 13 H 2.896660 2.346580 0.000000 14 H 2.275616 2.896823 1.746771 0.000000 15 C 4.273300 3.329271 2.800556 3.888011 0.000000 16 C 3.887977 2.800311 3.329723 4.273405 1.382062 17 H 3.747714 2.331893 3.429659 4.491997 2.211523 18 H 4.491750 3.429049 2.332083 3.747838 1.080359 19 C 5.718114 4.971985 4.972210 5.718015 2.258473 20 O 4.908969 4.023128 4.645545 5.415508 2.259656 21 O 5.415541 4.645177 4.023263 4.908918 1.389099 22 H 5.883352 5.446252 5.446385 5.883141 2.969256 23 H 6.724123 5.829145 5.829406 6.724062 3.033595 16 17 18 19 20 16 C 0.000000 17 H 1.080359 0.000000 18 H 2.211514 2.694262 0.000000 19 C 2.258476 3.214573 3.214573 0.000000 20 O 1.389091 2.093621 3.252018 1.423787 0.000000 21 O 2.259662 3.252018 2.093620 1.423782 2.298356 22 H 2.969268 3.966391 3.966379 1.097209 2.071463 23 H 3.033584 3.827640 3.827660 1.099781 2.071661 21 22 23 21 O 0.000000 22 H 2.071467 0.000000 23 H 2.071656 1.801092 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771821 -0.705434 1.471835 2 1 0 -0.315235 -1.246025 2.297578 3 6 0 -0.771942 0.705682 1.471729 4 6 0 -1.079667 -1.365615 0.295655 5 1 0 -0.934764 -2.443264 0.239313 6 6 0 -1.079853 1.365648 0.295448 7 1 0 -0.935107 2.443312 0.238962 8 1 0 -0.315473 1.246473 2.297407 9 6 0 -2.082522 -0.779047 -0.676109 10 6 0 -2.082509 0.778800 -0.676350 11 1 0 -3.081250 1.137738 -0.391954 12 1 0 -1.909262 1.173011 -1.686705 13 1 0 -1.909519 -1.173569 -1.686382 14 1 0 -3.081200 -1.137878 -0.391354 15 6 0 0.743346 -0.691030 -0.929692 16 6 0 0.743359 0.691032 -0.929710 17 1 0 0.415836 1.347133 -1.723080 18 1 0 0.415808 -1.347129 -1.723058 19 6 0 2.473630 -0.000002 0.346748 20 8 0 1.823379 1.149178 -0.185912 21 8 0 1.823406 -1.149179 -0.185941 22 1 0 2.392310 -0.000010 1.440939 23 1 0 3.531445 0.000012 0.045839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282060 1.0116596 0.9431953 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 650.1569700556 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000004 0.008543 0.000001 Ang= -0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149269 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 0.000393572 -0.000458884 0.000594114 2 1 0.000031288 -0.000000559 0.000052856 3 6 0.000393822 0.000458580 0.000594140 4 6 -0.000535869 -0.000003187 -0.000933966 5 1 0.000220316 0.000046354 0.000261013 6 6 -0.000535614 0.000003895 -0.000933368 7 1 0.000219684 -0.000046216 0.000260602 8 1 0.000031149 0.000000589 0.000052787 9 6 0.000501569 0.000109374 0.000202520 10 6 0.000501210 -0.000109605 0.000202287 11 1 0.000049987 -0.000021669 -0.000074753 12 1 -0.000090324 0.000019330 0.000022719 13 1 -0.000090803 -0.000019555 0.000022690 14 1 0.000050120 0.000021937 -0.000075280 15 6 0.000666659 0.001224882 0.000489410 16 6 0.000666409 -0.001225407 0.000488241 17 1 -0.000239790 0.000254997 -0.000524183 18 1 -0.000239583 -0.000254809 -0.000524091 19 6 -0.000492138 0.000000044 0.000082364 20 8 -0.000623035 0.000157346 0.000094556 21 8 -0.000623664 -0.000157486 0.000094560 22 1 -0.000191603 0.000000022 -0.000208472 23 1 -0.000063364 0.000000027 -0.000240744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225407 RMS 0.000400027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850591 RMS 0.000235528 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 --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05463 0.07200 0.07241 0.07504 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41538 0.41739 0.43850 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D76 1 0.56208 0.56206 0.17463 -0.17460 -0.15435 D73 R17 D9 D12 D35 1 0.15432 -0.12449 0.11764 -0.11764 0.11195 RFO step: Lambda0=7.311270522D-06 Lambda=-1.89288751D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395799 RMS(Int)= 0.00047480 Iteration 2 RMS(Cart)= 0.00056912 RMS(Int)= 0.00011881 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R2 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R3 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61400 R4 2.61439 0.00051 0.00000 -0.00036 -0.00038 2.61401 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R6 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R7 2.86224 0.00019 0.00000 0.00063 0.00066 2.86289 R8 4.34223 0.00051 0.00000 0.02147 0.02147 4.36369 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86223 0.00019 0.00000 0.00064 0.00067 2.86290 R11 4.34235 0.00051 0.00000 0.02117 0.02116 4.36351 R12 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R13 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R14 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R15 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R16 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R17 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R18 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R19 2.62502 0.00072 0.00000 0.00073 0.00073 2.62575 R20 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 R21 2.62500 0.00072 0.00000 0.00077 0.00077 2.62578 R22 2.69057 0.00007 0.00000 -0.00003 -0.00005 2.69052 R23 2.69056 0.00007 0.00000 -0.00001 -0.00003 2.69053 R24 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R25 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 A1 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09069 A2 2.09644 0.00003 0.00000 0.00034 0.00033 2.09677 A3 2.06816 0.00000 0.00000 0.00066 0.00068 2.06884 A4 2.06817 0.00000 0.00000 0.00064 0.00066 2.06883 A5 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A6 2.09642 0.00003 0.00000 0.00036 0.00035 2.09677 A7 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A8 2.10364 -0.00013 0.00000 0.00027 0.00026 2.10389 A9 1.70796 0.00034 0.00000 -0.00029 -0.00026 1.70770 A10 2.02441 0.00000 0.00000 -0.00024 -0.00021 2.02420 A11 1.72884 -0.00001 0.00000 0.00570 0.00571 1.73455 A12 1.64032 -0.00002 0.00000 -0.00106 -0.00110 1.63922 A13 2.07908 -0.00001 0.00000 -0.00176 -0.00179 2.07729 A14 2.10368 -0.00013 0.00000 0.00019 0.00018 2.10387 A15 1.70791 0.00034 0.00000 -0.00020 -0.00017 1.70774 A16 2.02440 0.00000 0.00000 -0.00023 -0.00020 2.02420 A17 1.72889 -0.00001 0.00000 0.00566 0.00567 1.73456 A18 1.64026 -0.00002 0.00000 -0.00095 -0.00099 1.63926 A19 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A20 1.92491 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A21 1.88501 0.00007 0.00000 0.00084 0.00084 1.88585 A22 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A23 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90480 A24 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83819 A25 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A26 1.88503 0.00007 0.00000 0.00080 0.00080 1.88583 A27 1.92490 -0.00007 0.00000 -0.00135 -0.00135 1.92355 A28 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A29 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A30 1.83822 0.00000 0.00000 -0.00002 -0.00002 1.83820 A31 1.86878 -0.00012 0.00000 -0.00119 -0.00118 1.86760 A32 1.54358 -0.00001 0.00000 0.00356 0.00353 1.54711 A33 1.80752 0.00078 0.00000 0.00155 0.00167 1.80918 A34 2.22344 -0.00006 0.00000 -0.00597 -0.00591 2.21753 A35 1.90691 -0.00029 0.00000 0.00030 0.00009 1.90700 A36 2.01376 0.00004 0.00000 0.00360 0.00370 2.01746 A37 1.86875 -0.00012 0.00000 -0.00112 -0.00111 1.86764 A38 1.54350 -0.00001 0.00000 0.00370 0.00367 1.54717 A39 1.80758 0.00078 0.00000 0.00151 0.00163 1.80921 A40 2.22346 -0.00006 0.00000 -0.00603 -0.00596 2.21750 A41 1.90691 -0.00029 0.00000 0.00028 0.00007 1.90698 A42 2.01377 0.00004 0.00000 0.00356 0.00367 2.01744 A43 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A44 1.91691 0.00009 0.00000 -0.00179 -0.00162 1.91529 A45 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A46 1.91692 0.00009 0.00000 -0.00181 -0.00165 1.91527 A47 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A48 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A49 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A50 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 D1 2.89250 -0.00002 0.00000 0.00247 0.00246 2.89496 D2 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D3 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D4 -2.89257 0.00002 0.00000 -0.00244 -0.00242 -2.89500 D5 0.08679 0.00014 0.00000 0.00496 0.00496 0.09175 D6 2.80309 -0.00020 0.00000 0.00030 0.00031 2.80340 D7 -1.74575 -0.00005 0.00000 -0.00108 -0.00110 -1.74685 D8 2.97857 0.00011 0.00000 0.00731 0.00729 2.98586 D9 -0.58832 -0.00023 0.00000 0.00265 0.00265 -0.58568 D10 1.14602 -0.00008 0.00000 0.00127 0.00123 1.14725 D11 -2.97854 -0.00011 0.00000 -0.00737 -0.00735 -2.98589 D12 0.58827 0.00023 0.00000 -0.00253 -0.00252 0.58575 D13 -1.14597 0.00008 0.00000 -0.00132 -0.00128 -1.14725 D14 -0.08678 -0.00014 0.00000 -0.00503 -0.00502 -0.09180 D15 -2.80315 0.00020 0.00000 -0.00018 -0.00020 -2.80335 D16 1.74579 0.00005 0.00000 0.00102 0.00104 1.74684 D17 0.55760 0.00022 0.00000 -0.00275 -0.00276 0.55484 D18 2.73561 0.00020 0.00000 -0.00487 -0.00487 2.73073 D19 -1.54731 0.00020 0.00000 -0.00518 -0.00517 -1.55249 D20 -2.99659 -0.00011 0.00000 -0.00763 -0.00764 -3.00423 D21 -0.81858 -0.00014 0.00000 -0.00975 -0.00976 -0.82833 D22 1.18169 -0.00013 0.00000 -0.01006 -0.01006 1.17163 D23 -1.21475 -0.00014 0.00000 -0.00180 -0.00182 -1.21657 D24 0.96325 -0.00016 0.00000 -0.00392 -0.00393 0.95932 D25 2.96352 -0.00016 0.00000 -0.00423 -0.00423 2.95929 D26 -0.99285 0.00011 0.00000 0.00007 0.00011 -0.99274 D27 3.04163 0.00020 0.00000 0.00537 0.00536 3.04699 D28 1.02135 0.00009 0.00000 0.00062 0.00048 1.02182 D29 -3.10990 0.00003 0.00000 0.00051 0.00057 -3.10933 D30 0.92458 0.00012 0.00000 0.00582 0.00582 0.93040 D31 -1.09571 0.00001 0.00000 0.00106 0.00094 -1.09477 D32 1.12908 0.00003 0.00000 0.00008 0.00010 1.12918 D33 -1.11962 0.00012 0.00000 0.00538 0.00535 -1.11427 D34 -3.13991 0.00001 0.00000 0.00063 0.00047 -3.13944 D35 -0.55727 -0.00022 0.00000 0.00230 0.00231 -0.55496 D36 1.54766 -0.00020 0.00000 0.00471 0.00471 1.55237 D37 -2.73527 -0.00020 0.00000 0.00442 0.00442 -2.73085 D38 2.99684 0.00011 0.00000 0.00736 0.00737 3.00421 D39 -1.18142 0.00013 0.00000 0.00977 0.00977 -1.17165 D40 0.81884 0.00014 0.00000 0.00947 0.00948 0.82832 D41 1.21499 0.00014 0.00000 0.00152 0.00153 1.21652 D42 -2.96327 0.00016 0.00000 0.00392 0.00393 -2.95934 D43 -0.96301 0.00016 0.00000 0.00363 0.00364 -0.95937 D44 0.99306 -0.00011 0.00000 -0.00030 -0.00034 0.99271 D45 -3.04145 -0.00020 0.00000 -0.00560 -0.00558 -3.04703 D46 -1.02116 -0.00009 0.00000 -0.00085 -0.00070 -1.02186 D47 3.11010 -0.00003 0.00000 -0.00073 -0.00079 3.10932 D48 -0.92440 -0.00012 0.00000 -0.00603 -0.00602 -0.93042 D49 1.09589 -0.00001 0.00000 -0.00127 -0.00115 1.09474 D50 -1.12890 -0.00003 0.00000 -0.00027 -0.00030 -1.12920 D51 1.11979 -0.00012 0.00000 -0.00556 -0.00554 1.11425 D52 3.14007 -0.00001 0.00000 -0.00081 -0.00066 3.13941 D53 -0.00021 0.00000 0.00000 0.00028 0.00028 0.00007 D54 -2.09452 -0.00007 0.00000 -0.00187 -0.00187 -2.09639 D55 2.17057 -0.00007 0.00000 -0.00200 -0.00199 2.16858 D56 -2.17102 0.00007 0.00000 0.00259 0.00258 -2.16844 D57 2.01785 0.00000 0.00000 0.00043 0.00043 2.01828 D58 -0.00024 0.00000 0.00000 0.00031 0.00031 0.00007 D59 2.09406 0.00007 0.00000 0.00248 0.00248 2.09654 D60 -0.00025 0.00000 0.00000 0.00033 0.00033 0.00008 D61 -2.01833 0.00000 0.00000 0.00020 0.00020 -2.01813 D62 -0.00012 0.00000 0.00000 0.00014 0.00014 0.00002 D63 -1.77106 0.00014 0.00000 -0.00107 -0.00106 -1.77212 D64 1.94670 0.00071 0.00000 0.00146 0.00150 1.94821 D65 1.77095 -0.00014 0.00000 0.00112 0.00111 1.77206 D66 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00008 D67 -2.56542 0.00058 0.00000 0.00244 0.00248 -2.56294 D68 -1.94688 -0.00071 0.00000 -0.00120 -0.00125 -1.94813 D69 2.56536 -0.00058 0.00000 -0.00241 -0.00244 2.56292 D70 -0.00006 0.00000 0.00000 0.00012 0.00012 0.00006 D71 -1.93554 -0.00018 0.00000 -0.04157 -0.04155 -1.97708 D72 0.05136 -0.00006 0.00000 -0.04204 -0.04204 0.00932 D73 2.69329 -0.00058 0.00000 -0.04742 -0.04747 2.64582 D74 1.93563 0.00018 0.00000 0.04143 0.04142 1.97705 D75 -0.05127 0.00006 0.00000 0.04185 0.04185 -0.00942 D76 -2.69326 0.00058 0.00000 0.04741 0.04747 -2.64579 D77 0.08210 -0.00009 0.00000 -0.06710 -0.06709 0.01501 D78 -2.00428 -0.00016 0.00000 -0.06481 -0.06471 -2.06900 D79 2.16407 -0.00022 0.00000 -0.06454 -0.06463 2.09943 D80 -0.08213 0.00009 0.00000 0.06717 0.06716 -0.01497 D81 2.00424 0.00016 0.00000 0.06490 0.06480 2.06904 D82 -2.16410 0.00022 0.00000 0.06461 0.06471 -2.09940 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178908 0.001800 NO RMS Displacement 0.023916 0.001200 NO Predicted change in Energy=-9.473948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729055 0.705634 1.517948 2 1 0 0.244686 1.245797 2.328000 3 6 0 0.729073 -0.705856 1.517819 4 6 0 1.079250 1.366541 0.354333 5 1 0 0.942052 2.445263 0.297788 6 6 0 1.079260 -1.366530 0.354063 7 1 0 0.942121 -2.445249 0.297328 8 1 0 0.244727 -1.246183 2.327776 9 6 0 2.114487 0.779221 -0.582948 10 6 0 2.114530 -0.779006 -0.583063 11 1 0 3.103307 -1.139224 -0.266974 12 1 0 1.973496 -1.172236 -1.598827 13 1 0 1.973358 1.172597 -1.598643 14 1 0 3.103270 1.139444 -0.266883 15 6 0 -0.708486 0.691221 -0.941889 16 6 0 -0.708419 -0.691090 -0.942003 17 1 0 -0.351946 -1.342266 -1.727550 18 1 0 -0.352023 1.342592 -1.727275 19 6 0 -2.517599 -0.000107 0.222845 20 8 0 -1.815511 -1.149577 -0.238546 21 8 0 -1.815560 1.149503 -0.238298 22 1 0 -2.548435 -0.000217 1.319467 23 1 0 -3.540080 -0.000086 -0.185130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087462 0.000000 3 C 1.411490 2.167942 0.000000 4 C 1.383269 2.146261 2.402323 0.000000 5 H 2.135525 2.459024 3.385762 1.088881 0.000000 6 C 2.402318 3.378933 1.383275 2.733071 3.814676 7 H 3.385760 4.270113 2.135527 3.814682 4.890512 8 H 2.167945 2.491980 1.087462 3.378940 4.270115 9 C 2.517657 3.491055 2.921994 1.514977 2.219459 10 C 2.921975 4.008794 2.517647 2.560056 3.542105 11 H 3.496643 4.538053 3.001713 3.280501 4.223568 12 H 3.845687 4.925000 3.388153 3.325642 4.212757 13 H 3.388138 4.290943 3.845669 2.156655 2.505937 14 H 3.001784 3.862154 3.496728 2.129352 2.587447 15 C 2.849128 3.450835 3.173100 2.309167 2.708826 16 C 3.173095 3.918273 2.849092 3.018294 3.754710 17 H 3.986943 4.847837 3.479373 3.704079 4.485733 18 H 3.479356 4.100083 3.986921 2.526304 2.644124 19 C 3.565968 3.689739 3.565939 3.849980 4.237291 20 O 3.605814 4.070551 3.123558 3.880980 4.562311 21 O 3.123537 3.292380 3.605754 2.962810 3.093671 22 H 3.358506 3.220437 3.358471 3.994949 4.382659 23 H 4.650165 4.710891 4.650141 4.847361 5.128591 6 7 8 9 10 6 C 0.000000 7 H 1.088881 0.000000 8 H 2.146269 2.459031 0.000000 9 C 2.560064 3.542108 4.008812 0.000000 10 C 1.514983 2.219459 3.491046 1.558226 0.000000 11 H 2.129347 2.587443 3.862077 2.181292 1.098794 12 H 2.156661 2.505933 4.290957 2.204557 1.098316 13 H 3.325603 4.212715 4.924980 1.098316 2.204560 14 H 3.280563 4.223615 4.538143 1.098795 2.181289 15 C 3.018256 3.754679 3.918272 2.847062 3.203084 16 C 2.309070 2.708745 3.450807 3.203051 2.847036 17 H 2.526272 2.644109 4.100112 3.448784 2.776800 18 H 3.704035 4.485707 4.847814 2.776786 3.448809 19 C 3.849899 4.237208 3.689700 4.765803 4.765794 20 O 2.962761 3.093616 3.292404 4.391327 3.962479 21 O 3.880888 4.562230 4.070483 3.962469 4.391311 22 H 3.994870 4.382571 3.220384 5.096033 5.096016 23 H 4.847288 5.128520 4.710862 5.721862 5.721860 11 12 13 14 15 11 H 0.000000 12 H 1.746824 0.000000 13 H 2.897351 2.344833 0.000000 14 H 2.278668 2.897296 1.746821 0.000000 15 C 4.282033 3.331226 2.802738 3.896925 0.000000 16 C 3.896889 2.802782 3.331131 4.282011 1.382312 17 H 3.756765 2.335200 3.427564 4.497883 2.208949 18 H 4.497909 3.427665 2.335132 3.756736 1.080824 19 C 5.756048 4.986212 4.986156 5.756091 2.259962 20 O 4.918911 4.025847 4.647353 5.425387 2.260251 21 O 5.425342 4.647413 4.025788 4.918923 1.389487 22 H 5.979659 5.507987 5.507947 5.979725 2.996203 23 H 6.740840 5.811367 5.811300 6.740869 3.011397 16 17 18 19 20 16 C 0.000000 17 H 1.080827 0.000000 18 H 2.208966 2.684858 0.000000 19 C 2.259969 3.208658 3.208665 0.000000 20 O 1.389501 2.096731 3.251003 1.423760 0.000000 21 O 2.260254 3.250992 2.096730 1.423768 2.299081 22 H 2.996200 3.988730 3.988734 1.097056 2.070172 23 H 3.011419 3.787440 3.787440 1.100868 2.073239 21 22 23 21 O 0.000000 22 H 2.070168 0.000000 23 H 2.073247 1.801991 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795411 -0.705781 1.472198 2 1 0 -0.348630 -1.246057 2.303500 3 6 0 -0.795375 0.705709 1.472234 4 6 0 -1.092022 -1.366541 0.293702 5 1 0 -0.952416 -2.445261 0.243367 6 6 0 -1.091926 1.366530 0.293752 7 1 0 -0.952298 2.445251 0.243477 8 1 0 -0.348577 1.245923 2.303567 9 6 0 -2.083269 -0.779071 -0.689895 10 6 0 -2.083255 0.779155 -0.689830 11 1 0 -3.085445 1.139376 -0.419270 12 1 0 -1.895879 1.172497 -1.698031 13 1 0 -1.895829 -1.172336 -1.698116 14 1 0 -3.085491 -1.139292 -0.419445 15 6 0 0.753174 -0.691142 -0.919287 16 6 0 0.753159 0.691170 -0.919243 17 1 0 0.433023 1.342451 -1.720200 18 1 0 0.432996 -1.342407 -1.720237 19 6 0 2.507124 -0.000019 0.327083 20 8 0 1.826920 1.149532 -0.165814 21 8 0 1.826879 -1.149548 -0.165833 22 1 0 2.487752 -0.000036 1.423967 23 1 0 3.547200 -0.000033 -0.033682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294155 1.0021293 0.9342800 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8478010415 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000046 0.002196 0.000015 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276902 A.U. after 12 cycles NFock= 12 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 0.000114597 0.000066385 -0.000098084 2 1 -0.000005235 0.000016086 -0.000026573 3 6 0.000113642 -0.000066885 -0.000099516 4 6 0.000051865 0.000024010 0.000089541 5 1 -0.000002094 -0.000012666 -0.000034244 6 6 0.000054947 -0.000022510 0.000091289 7 1 -0.000003010 0.000012824 -0.000034806 8 1 -0.000005965 -0.000015846 -0.000026865 9 6 -0.000068065 -0.000080336 -0.000035967 10 6 -0.000070433 0.000079370 -0.000036136 11 1 -0.000041775 0.000015371 0.000016436 12 1 0.000024709 0.000015174 0.000009554 13 1 0.000024792 -0.000015351 0.000009809 14 1 -0.000042022 -0.000015273 0.000016458 15 6 -0.000089384 -0.000198475 -0.000085710 16 6 -0.000095424 0.000197988 -0.000090066 17 1 0.000048621 -0.000072436 0.000105185 18 1 0.000048222 0.000072346 0.000104437 19 6 -0.000012774 0.000001236 0.000305904 20 8 0.000057781 0.000157979 0.000188618 21 8 0.000052139 -0.000159032 0.000188022 22 1 -0.000162812 -0.000000037 -0.000376434 23 1 0.000007678 0.000000077 -0.000180854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376434 RMS 0.000099557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371310 RMS 0.000069746 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 --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31906 Eigenvalues --- 0.32075 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39112 Eigenvalues --- 0.41536 0.41725 0.43840 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D76 1 0.56183 0.56183 0.17440 -0.17438 -0.15276 D73 R17 D9 D12 D35 1 0.15273 -0.12459 0.11762 -0.11761 0.11190 RFO step: Lambda0=2.234670618D-07 Lambda=-1.56519466D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03943800 RMS(Int)= 0.00176092 Iteration 2 RMS(Cart)= 0.00212340 RMS(Int)= 0.00049910 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.61400 -0.00015 0.00000 0.00007 -0.00001 2.61399 R4 2.61401 -0.00015 0.00000 -0.00008 -0.00015 2.61386 R5 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R6 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R7 2.86289 -0.00005 0.00000 -0.00008 0.00003 2.86292 R8 4.36369 0.00002 0.00000 -0.00433 -0.00437 4.35932 R9 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R10 2.86290 -0.00005 0.00000 -0.00020 -0.00008 2.86282 R11 4.36351 0.00002 0.00000 -0.00173 -0.00177 4.36174 R12 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R13 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07559 R14 2.07642 -0.00004 0.00000 -0.00019 -0.00019 2.07624 R15 2.07642 -0.00004 0.00000 -0.00016 -0.00016 2.07626 R16 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07561 R17 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R18 2.04246 -0.00002 0.00000 0.00058 0.00058 2.04304 R19 2.62575 0.00005 0.00000 0.00020 0.00024 2.62599 R20 2.04247 -0.00002 0.00000 0.00052 0.00052 2.04299 R21 2.62578 0.00005 0.00000 -0.00014 -0.00011 2.62567 R22 2.69052 -0.00011 0.00000 -0.00262 -0.00271 2.68781 R23 2.69053 -0.00012 0.00000 -0.00281 -0.00289 2.68764 R24 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R25 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 A1 2.09069 0.00002 0.00000 0.00050 0.00044 2.09114 A2 2.09677 -0.00003 0.00000 0.00043 0.00039 2.09716 A3 2.06884 0.00000 0.00000 -0.00025 -0.00016 2.06867 A4 2.06883 0.00000 0.00000 -0.00008 0.00000 2.06883 A5 2.09070 0.00002 0.00000 0.00045 0.00039 2.09109 A6 2.09677 -0.00003 0.00000 0.00035 0.00031 2.09709 A7 2.07729 0.00002 0.00000 -0.00012 -0.00023 2.07706 A8 2.10389 -0.00002 0.00000 0.00051 0.00048 2.10437 A9 1.70770 0.00006 0.00000 -0.00266 -0.00254 1.70516 A10 2.02420 0.00000 0.00000 -0.00095 -0.00081 2.02340 A11 1.73455 0.00000 0.00000 0.00168 0.00171 1.73626 A12 1.63922 -0.00007 0.00000 0.00247 0.00230 1.64152 A13 2.07729 0.00002 0.00000 -0.00005 -0.00015 2.07713 A14 2.10387 -0.00002 0.00000 0.00086 0.00083 2.10469 A15 1.70774 0.00006 0.00000 -0.00327 -0.00315 1.70459 A16 2.02420 0.00000 0.00000 -0.00088 -0.00073 2.02347 A17 1.73456 0.00000 0.00000 0.00169 0.00172 1.73629 A18 1.63926 -0.00007 0.00000 0.00188 0.00172 1.64098 A19 1.96898 0.00001 0.00000 0.00001 -0.00003 1.96894 A20 1.92355 0.00002 0.00000 -0.00019 -0.00018 1.92337 A21 1.88585 -0.00003 0.00000 -0.00003 -0.00001 1.88583 A22 1.93703 -0.00001 0.00000 -0.00008 -0.00004 1.93699 A23 1.90480 0.00000 0.00000 0.00033 0.00032 1.90512 A24 1.83819 0.00001 0.00000 -0.00004 -0.00005 1.83814 A25 1.96898 0.00002 0.00000 0.00000 -0.00004 1.96894 A26 1.88583 -0.00003 0.00000 0.00010 0.00011 1.88595 A27 1.92355 0.00002 0.00000 -0.00022 -0.00021 1.92334 A28 1.90481 0.00000 0.00000 0.00029 0.00027 1.90508 A29 1.93702 -0.00001 0.00000 -0.00003 0.00001 1.93703 A30 1.83820 0.00001 0.00000 -0.00013 -0.00014 1.83806 A31 1.86760 0.00000 0.00000 0.00043 0.00045 1.86805 A32 1.54711 -0.00014 0.00000 -0.00056 -0.00067 1.54644 A33 1.80918 0.00017 0.00000 -0.00676 -0.00623 1.80295 A34 2.21753 0.00009 0.00000 0.00062 0.00086 2.21839 A35 1.90700 -0.00006 0.00000 -0.00083 -0.00172 1.90528 A36 2.01746 -0.00004 0.00000 0.00393 0.00440 2.02186 A37 1.86764 0.00000 0.00000 -0.00023 -0.00021 1.86743 A38 1.54717 -0.00014 0.00000 -0.00144 -0.00155 1.54562 A39 1.80921 0.00017 0.00000 -0.00686 -0.00633 1.80288 A40 2.21750 0.00009 0.00000 0.00109 0.00133 2.21882 A41 1.90698 -0.00005 0.00000 -0.00061 -0.00151 1.90547 A42 2.01744 -0.00004 0.00000 0.00419 0.00466 2.02209 A43 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87727 A44 1.91529 0.00006 0.00000 -0.00208 -0.00137 1.91391 A45 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A46 1.91527 0.00006 0.00000 -0.00190 -0.00119 1.91408 A47 1.91551 -0.00001 0.00000 0.00208 0.00271 1.91822 A48 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 A49 1.86561 0.00011 0.00000 0.00168 -0.00177 1.86384 A50 1.86561 0.00010 0.00000 0.00171 -0.00172 1.86389 D1 2.89496 -0.00002 0.00000 0.00335 0.00330 2.89826 D2 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D3 -0.00002 0.00000 0.00000 0.00022 0.00022 0.00019 D4 -2.89500 0.00002 0.00000 -0.00311 -0.00306 -2.89805 D5 0.09175 0.00001 0.00000 -0.00086 -0.00087 0.09088 D6 2.80340 0.00002 0.00000 -0.00257 -0.00253 2.80087 D7 -1.74685 -0.00003 0.00000 -0.00118 -0.00127 -1.74812 D8 2.98586 0.00000 0.00000 0.00229 0.00223 2.98808 D9 -0.58568 0.00000 0.00000 0.00058 0.00057 -0.58511 D10 1.14725 -0.00004 0.00000 0.00197 0.00183 1.14908 D11 -2.98589 0.00000 0.00000 -0.00181 -0.00174 -2.98764 D12 0.58575 0.00000 0.00000 -0.00142 -0.00141 0.58434 D13 -1.14725 0.00004 0.00000 -0.00183 -0.00168 -1.14894 D14 -0.09180 -0.00001 0.00000 0.00154 0.00155 -0.09025 D15 -2.80335 -0.00002 0.00000 0.00193 0.00189 -2.80146 D16 1.74684 0.00003 0.00000 0.00152 0.00162 1.74845 D17 0.55484 0.00000 0.00000 0.00000 -0.00003 0.55481 D18 2.73073 0.00001 0.00000 -0.00024 -0.00024 2.73049 D19 -1.55249 0.00001 0.00000 -0.00041 -0.00040 -1.55289 D20 -3.00423 0.00001 0.00000 -0.00148 -0.00152 -3.00575 D21 -0.82833 0.00002 0.00000 -0.00172 -0.00173 -0.83006 D22 1.17163 0.00002 0.00000 -0.00189 -0.00189 1.16974 D23 -1.21657 -0.00003 0.00000 0.00151 0.00145 -1.21512 D24 0.95932 -0.00002 0.00000 0.00127 0.00123 0.96056 D25 2.95929 -0.00001 0.00000 0.00110 0.00108 2.96036 D26 -0.99274 0.00003 0.00000 -0.00115 -0.00099 -0.99373 D27 3.04699 -0.00001 0.00000 -0.00169 -0.00175 3.04524 D28 1.02182 0.00005 0.00000 -0.00498 -0.00555 1.01627 D29 -3.10933 0.00000 0.00000 -0.00072 -0.00050 -3.10983 D30 0.93040 -0.00004 0.00000 -0.00126 -0.00125 0.92914 D31 -1.09477 0.00002 0.00000 -0.00455 -0.00506 -1.09983 D32 1.12918 0.00001 0.00000 -0.00056 -0.00046 1.12872 D33 -1.11427 -0.00003 0.00000 -0.00110 -0.00122 -1.11549 D34 -3.13944 0.00003 0.00000 -0.00439 -0.00502 3.13873 D35 -0.55496 0.00000 0.00000 0.00175 0.00178 -0.55318 D36 1.55237 -0.00001 0.00000 0.00218 0.00218 1.55454 D37 -2.73085 -0.00001 0.00000 0.00196 0.00196 -2.72889 D38 3.00421 -0.00001 0.00000 0.00195 0.00198 3.00619 D39 -1.17165 -0.00002 0.00000 0.00238 0.00238 -1.16927 D40 0.82832 -0.00002 0.00000 0.00216 0.00216 0.83048 D41 1.21652 0.00003 0.00000 -0.00077 -0.00071 1.21581 D42 -2.95934 0.00002 0.00000 -0.00034 -0.00032 -2.95965 D43 -0.95937 0.00002 0.00000 -0.00056 -0.00053 -0.95990 D44 0.99271 -0.00003 0.00000 0.00184 0.00168 0.99439 D45 -3.04703 0.00001 0.00000 0.00242 0.00248 -3.04455 D46 -1.02186 -0.00005 0.00000 0.00574 0.00632 -1.01555 D47 3.10932 0.00000 0.00000 0.00132 0.00109 3.11041 D48 -0.93042 0.00004 0.00000 0.00190 0.00189 -0.92853 D49 1.09474 -0.00002 0.00000 0.00522 0.00573 1.10047 D50 -1.12920 -0.00001 0.00000 0.00111 0.00101 -1.12819 D51 1.11425 0.00003 0.00000 0.00169 0.00181 1.11606 D52 3.13941 -0.00003 0.00000 0.00501 0.00565 -3.13813 D53 0.00007 0.00000 0.00000 -0.00103 -0.00103 -0.00096 D54 -2.09639 0.00002 0.00000 -0.00136 -0.00134 -2.09773 D55 2.16858 0.00003 0.00000 -0.00135 -0.00133 2.16725 D56 -2.16844 -0.00003 0.00000 -0.00073 -0.00074 -2.16919 D57 2.01828 0.00000 0.00000 -0.00105 -0.00105 2.01724 D58 0.00007 0.00000 0.00000 -0.00104 -0.00104 -0.00097 D59 2.09654 -0.00002 0.00000 -0.00083 -0.00085 2.09569 D60 0.00008 0.00000 0.00000 -0.00116 -0.00116 -0.00108 D61 -2.01813 0.00000 0.00000 -0.00114 -0.00115 -2.01928 D62 0.00002 0.00000 0.00000 -0.00040 -0.00040 -0.00038 D63 -1.77212 0.00014 0.00000 0.00121 0.00122 -1.77090 D64 1.94821 0.00018 0.00000 -0.00875 -0.00853 1.93968 D65 1.77206 -0.00014 0.00000 -0.00051 -0.00053 1.77153 D66 -0.00008 0.00000 0.00000 0.00110 0.00110 0.00102 D67 -2.56294 0.00003 0.00000 -0.00885 -0.00865 -2.57159 D68 -1.94813 -0.00018 0.00000 0.00761 0.00738 -1.94074 D69 2.56292 -0.00003 0.00000 0.00921 0.00901 2.57193 D70 0.00006 0.00000 0.00000 -0.00074 -0.00074 -0.00068 D71 -1.97708 -0.00013 0.00000 -0.08244 -0.08228 -2.05936 D72 0.00932 -0.00006 0.00000 -0.08561 -0.08551 -0.07619 D73 2.64582 -0.00005 0.00000 -0.07952 -0.07961 2.56622 D74 1.97705 0.00013 0.00000 0.08290 0.08273 2.05978 D75 -0.00942 0.00007 0.00000 0.08678 0.08667 0.07725 D76 -2.64579 0.00005 0.00000 0.07901 0.07908 -2.56670 D77 0.01501 -0.00011 0.00000 -0.13813 -0.13804 -0.12303 D78 -2.06900 -0.00016 0.00000 -0.13497 -0.13455 -2.20355 D79 2.09943 -0.00019 0.00000 -0.13414 -0.13452 1.96491 D80 -0.01497 0.00010 0.00000 0.13769 0.13760 0.12263 D81 2.06904 0.00016 0.00000 0.13442 0.13399 2.20304 D82 -2.09940 0.00019 0.00000 0.13370 0.13408 -1.96531 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301010 0.001800 NO RMS Displacement 0.039323 0.001200 NO Predicted change in Energy=-9.009788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758038 0.705397 1.524766 2 1 0 0.286286 1.245775 2.341845 3 6 0 0.758460 -0.705900 1.524680 4 6 0 1.093650 1.366164 0.356789 5 1 0 0.957379 2.445176 0.302702 6 6 0 1.094646 -1.366479 0.356846 7 1 0 0.958615 -2.445508 0.302545 8 1 0 0.287006 -1.246621 2.341711 9 6 0 2.116741 0.779113 -0.593929 10 6 0 2.116768 -0.778799 -0.594440 11 1 0 3.109764 -1.139359 -0.292590 12 1 0 1.961295 -1.171795 -1.608237 13 1 0 1.962238 1.172722 -1.607627 14 1 0 3.109375 1.139549 -0.290781 15 6 0 -0.712230 0.691139 -0.909986 16 6 0 -0.712649 -0.691163 -0.910081 17 1 0 -0.367970 -1.343785 -1.700060 18 1 0 -0.367836 1.343300 -1.700508 19 6 0 -2.554216 0.000297 0.197086 20 8 0 -1.803158 -1.147259 -0.179790 21 8 0 -1.803162 1.147600 -0.180238 22 1 0 -2.707723 0.000415 1.281998 23 1 0 -3.526703 0.000205 -0.323363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087279 0.000000 3 C 1.411297 2.167889 0.000000 4 C 1.383264 2.146341 2.402035 0.000000 5 H 2.135418 2.459072 3.385569 1.088928 0.000000 6 C 2.402085 3.378985 1.383193 2.732643 3.814511 7 H 3.385596 4.270403 2.135395 3.814448 4.890684 8 H 2.167867 2.492396 1.087284 3.378940 4.270401 9 C 2.518010 3.491004 2.922104 1.514994 2.218972 10 C 2.922331 4.008907 2.518131 2.559779 3.541619 11 H 3.498074 4.538848 3.003163 3.280861 4.223272 12 H 3.845437 4.924780 3.388074 3.324961 4.212128 13 H 3.388271 4.290977 3.845731 2.156570 2.505642 14 H 3.002246 3.861585 3.496910 2.129283 2.586111 15 C 2.844277 3.446602 3.168950 2.306855 2.708294 16 C 3.168877 3.914668 2.844721 3.016665 3.754526 17 H 3.983284 4.844674 3.474866 3.702807 4.485960 18 H 3.475184 4.096096 3.983667 2.523675 2.642570 19 C 3.637435 3.770896 3.638000 3.898464 4.280174 20 O 3.591319 4.055987 3.108360 3.872558 4.556200 21 O 3.108429 3.276635 3.592230 2.954266 3.088288 22 H 3.545058 3.411493 3.545729 4.143877 4.513186 23 H 4.719310 4.815980 4.719796 4.865811 5.145565 6 7 8 9 10 6 C 0.000000 7 H 1.088924 0.000000 8 H 2.146238 2.458980 0.000000 9 C 2.559729 3.541624 4.008679 0.000000 10 C 1.514941 2.218968 3.491113 1.557912 0.000000 11 H 2.129331 2.586050 3.862513 2.181154 1.098707 12 H 2.156510 2.505754 4.290796 2.204320 1.098364 13 H 3.325569 4.212790 4.925129 1.098355 2.204282 14 H 3.280050 4.222610 4.537575 1.098697 2.181177 15 C 3.017193 3.755064 3.914961 2.847931 3.203672 16 C 2.308131 2.709485 3.447027 3.204233 2.848317 17 H 2.524010 2.642735 4.095650 3.450219 2.777684 18 H 3.703304 4.486285 4.845208 2.777759 3.449630 19 C 3.899718 4.281713 3.771839 4.801052 4.801208 20 O 2.955217 3.089577 3.276679 4.387257 3.958979 21 O 3.873802 4.557512 4.057256 3.958859 4.387303 22 H 4.145156 4.514853 3.412696 5.234589 5.234874 23 H 4.866968 5.146975 4.816801 5.703364 5.703428 11 12 13 14 15 11 H 0.000000 12 H 1.746700 0.000000 13 H 2.896869 2.344517 0.000000 14 H 2.278908 2.897600 1.746742 0.000000 15 C 4.282468 3.332539 2.805602 3.897326 0.000000 16 C 3.897822 2.805068 3.334015 4.282861 1.382302 17 H 3.757312 2.337411 3.430921 4.499438 2.209897 18 H 4.498836 3.429150 2.338155 3.757638 1.081132 19 C 5.798212 5.002283 5.002992 5.797600 2.257384 20 O 4.914223 4.026434 4.647498 5.419851 2.258986 21 O 5.420299 4.646495 4.026948 4.913787 1.389612 22 H 6.133642 5.614914 5.615405 6.132690 3.043663 23 H 6.733665 5.756962 5.757830 6.733253 2.956818 16 17 18 19 20 16 C 0.000000 17 H 1.081104 0.000000 18 H 2.209685 2.687084 0.000000 19 C 2.257278 3.191456 3.191359 0.000000 20 O 1.389445 2.099907 3.252017 1.422326 0.000000 21 O 2.258968 3.252173 2.099924 1.422237 2.294859 22 H 3.043651 4.021689 4.021660 1.095718 2.066934 23 H 2.956540 3.698540 3.698496 1.102995 2.075547 21 22 23 21 O 0.000000 22 H 2.066978 0.000000 23 H 2.075474 1.802197 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810393 -0.704978 1.470929 2 1 0 -0.371558 -1.244985 2.306389 3 6 0 -0.811033 0.706319 1.470317 4 6 0 -1.098993 -1.366215 0.290719 5 1 0 -0.960501 -2.445223 0.242507 6 6 0 -1.100422 1.366427 0.289752 7 1 0 -0.962501 2.445460 0.240538 8 1 0 -0.372666 1.247411 2.305327 9 6 0 -2.083397 -0.779677 -0.700305 10 6 0 -2.083649 0.778235 -0.701378 11 1 0 -3.087963 1.138731 -0.439551 12 1 0 -1.887880 1.170899 -1.708300 13 1 0 -1.888476 -1.173617 -1.706883 14 1 0 -3.087287 -1.140176 -0.436906 15 6 0 0.755925 -0.691328 -0.903177 16 6 0 0.756129 0.690974 -0.903753 17 1 0 0.443167 1.343257 -1.707101 18 1 0 0.443475 -1.343828 -1.706585 19 6 0 2.552125 0.000222 0.276317 20 8 0 1.816535 1.147516 -0.130663 21 8 0 1.816919 -1.147343 -0.130283 22 1 0 2.662187 0.000515 1.366493 23 1 0 3.544619 0.000297 -0.204884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399594 0.9975053 0.9284103 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5647988499 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000225 0.000519 -0.000087 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424421 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105077 0.000190934 -0.000148243 2 1 -0.000136079 -0.000004836 -0.000062465 3 6 0.000109925 -0.000183769 -0.000126757 4 6 0.000032007 0.000045334 0.000153865 5 1 -0.000040444 -0.000013711 -0.000015227 6 6 0.000006170 -0.000055942 0.000129387 7 1 -0.000030959 0.000011599 -0.000009263 8 1 -0.000132062 0.000003866 -0.000061187 9 6 -0.000216957 -0.000069793 -0.000067122 10 6 -0.000196139 0.000074125 -0.000065685 11 1 -0.000006936 -0.000024213 0.000033037 12 1 -0.000008092 0.000021734 0.000006524 13 1 -0.000008071 -0.000021187 0.000005200 14 1 -0.000004727 0.000023704 0.000033426 15 6 0.000088910 0.000042275 -0.000606893 16 6 0.000156329 -0.000039798 -0.000573202 17 1 0.000189768 0.000018828 0.000076657 18 1 0.000197905 -0.000016376 0.000086175 19 6 -0.000053133 -0.000012954 0.000166144 20 8 -0.000207061 -0.000463920 0.000787063 21 8 -0.000155715 0.000474187 0.000789726 22 1 0.000088518 0.000001800 -0.000217145 23 1 0.000221765 -0.000001888 -0.000314014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789726 RMS 0.000213311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453609 RMS 0.000106725 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32719 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39099 Eigenvalues --- 0.41533 0.41663 0.43838 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D73 1 0.56175 0.56170 0.17481 -0.17476 0.15237 D76 R17 D12 D9 D35 1 -0.15235 -0.12435 -0.11767 0.11766 0.11196 RFO step: Lambda0=5.342717664D-09 Lambda=-4.50311176D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05901620 RMS(Int)= 0.03256991 Iteration 2 RMS(Cart)= 0.04411777 RMS(Int)= 0.00456072 Iteration 3 RMS(Cart)= 0.00270718 RMS(Int)= 0.00387014 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00387014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05466 0.00001 0.00000 -0.00080 -0.00080 2.05386 R2 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R3 2.61399 -0.00016 0.00000 -0.00183 -0.00229 2.61170 R4 2.61386 -0.00015 0.00000 -0.00057 -0.00103 2.61282 R5 2.05467 0.00001 0.00000 -0.00089 -0.00089 2.05378 R6 2.05778 -0.00001 0.00000 0.00009 0.00009 2.05787 R7 2.86292 -0.00010 0.00000 -0.00124 -0.00036 2.86256 R8 4.35932 -0.00028 0.00000 -0.00981 -0.01021 4.34911 R9 2.05777 -0.00001 0.00000 0.00017 0.00017 2.05794 R10 2.86282 -0.00009 0.00000 -0.00038 0.00051 2.86333 R11 4.36174 -0.00028 0.00000 -0.03102 -0.03140 4.33034 R12 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94584 R13 2.07559 -0.00001 0.00000 0.00023 0.00023 2.07582 R14 2.07624 0.00001 0.00000 0.00023 0.00023 2.07646 R15 2.07626 0.00001 0.00000 0.00003 0.00003 2.07628 R16 2.07561 -0.00001 0.00000 0.00013 0.00013 2.07574 R17 2.61217 0.00020 0.00000 0.00171 0.00119 2.61336 R18 2.04304 -0.00001 0.00000 0.00106 0.00106 2.04410 R19 2.62599 0.00042 0.00000 0.00574 0.00588 2.63187 R20 2.04299 -0.00001 0.00000 0.00152 0.00152 2.04451 R21 2.62567 0.00045 0.00000 0.00858 0.00895 2.63462 R22 2.68781 0.00006 0.00000 -0.00578 -0.00634 2.68147 R23 2.68764 0.00008 0.00000 -0.00415 -0.00489 2.68275 R24 2.07061 -0.00023 0.00000 -0.00721 -0.00721 2.06340 R25 2.08436 -0.00005 0.00000 0.00944 0.00944 2.09380 A1 2.09114 0.00001 0.00000 -0.00071 -0.00113 2.09001 A2 2.09716 -0.00003 0.00000 -0.00034 -0.00064 2.09652 A3 2.06867 0.00002 0.00000 0.00057 0.00120 2.06988 A4 2.06883 0.00001 0.00000 -0.00077 -0.00014 2.06869 A5 2.09109 0.00001 0.00000 -0.00035 -0.00076 2.09033 A6 2.09709 -0.00003 0.00000 0.00019 -0.00011 2.09698 A7 2.07706 0.00001 0.00000 -0.00040 -0.00115 2.07592 A8 2.10437 0.00000 0.00000 0.00433 0.00397 2.10834 A9 1.70516 -0.00004 0.00000 -0.01380 -0.01299 1.69217 A10 2.02340 0.00003 0.00000 0.00011 0.00121 2.02461 A11 1.73626 -0.00001 0.00000 0.00063 0.00092 1.73718 A12 1.64152 -0.00005 0.00000 0.00407 0.00283 1.64434 A13 2.07713 0.00001 0.00000 -0.00113 -0.00183 2.07530 A14 2.10469 -0.00001 0.00000 0.00195 0.00161 2.10630 A15 1.70459 -0.00004 0.00000 -0.00893 -0.00812 1.69647 A16 2.02347 0.00004 0.00000 -0.00066 0.00045 2.02392 A17 1.73629 0.00000 0.00000 0.00076 0.00104 1.73732 A18 1.64098 -0.00005 0.00000 0.00820 0.00696 1.64794 A19 1.96894 0.00004 0.00000 -0.00014 -0.00044 1.96851 A20 1.92337 0.00000 0.00000 -0.00112 -0.00103 1.92234 A21 1.88583 -0.00004 0.00000 0.00106 0.00116 1.88699 A22 1.93699 -0.00001 0.00000 -0.00001 0.00024 1.93723 A23 1.90512 0.00000 0.00000 0.00060 0.00051 1.90563 A24 1.83814 0.00002 0.00000 -0.00034 -0.00039 1.83776 A25 1.96894 0.00003 0.00000 -0.00018 -0.00046 1.96848 A26 1.88595 -0.00004 0.00000 0.00038 0.00046 1.88641 A27 1.92334 0.00000 0.00000 -0.00109 -0.00101 1.92233 A28 1.90508 0.00000 0.00000 0.00101 0.00092 1.90600 A29 1.93703 -0.00001 0.00000 -0.00035 -0.00010 1.93693 A30 1.83806 0.00001 0.00000 0.00032 0.00028 1.83834 A31 1.86805 0.00001 0.00000 -0.00173 -0.00143 1.86661 A32 1.54644 -0.00002 0.00000 -0.00557 -0.00603 1.54041 A33 1.80295 -0.00019 0.00000 -0.03099 -0.02661 1.77634 A34 2.21839 -0.00001 0.00000 0.00576 0.00712 2.22550 A35 1.90528 0.00006 0.00000 -0.00436 -0.01149 1.89378 A36 2.02186 0.00005 0.00000 0.01938 0.02287 2.04473 A37 1.86743 0.00001 0.00000 0.00372 0.00396 1.87139 A38 1.54562 -0.00002 0.00000 0.00162 0.00111 1.54673 A39 1.80288 -0.00018 0.00000 -0.02994 -0.02546 1.77742 A40 2.21882 -0.00001 0.00000 0.00186 0.00328 2.22211 A41 1.90547 0.00005 0.00000 -0.00625 -0.01314 1.89233 A42 2.02209 0.00006 0.00000 0.01726 0.02086 2.04296 A43 1.87727 0.00041 0.00000 -0.00749 -0.02891 1.84836 A44 1.91391 -0.00014 0.00000 -0.00517 0.00082 1.91474 A45 1.91822 -0.00018 0.00000 0.00555 0.01005 1.92827 A46 1.91408 -0.00014 0.00000 -0.00675 -0.00075 1.91333 A47 1.91822 -0.00018 0.00000 0.00552 0.01004 1.92826 A48 1.92163 0.00022 0.00000 0.00794 0.00763 1.92925 A49 1.86384 -0.00027 0.00000 -0.01849 -0.04414 1.81969 A50 1.86389 -0.00027 0.00000 -0.01899 -0.04510 1.81879 D1 2.89826 -0.00005 0.00000 -0.00440 -0.00478 2.89348 D2 0.00001 0.00000 0.00000 -0.00019 -0.00020 -0.00018 D3 0.00019 0.00000 0.00000 -0.00215 -0.00215 -0.00196 D4 -2.89805 0.00005 0.00000 0.00206 0.00244 -2.89562 D5 0.09088 0.00003 0.00000 0.00036 0.00029 0.09117 D6 2.80087 0.00013 0.00000 0.01091 0.01127 2.81214 D7 -1.74812 0.00005 0.00000 0.00818 0.00744 -1.74068 D8 2.98808 -0.00002 0.00000 -0.00195 -0.00242 2.98567 D9 -0.58511 0.00009 0.00000 0.00860 0.00856 -0.57655 D10 1.14908 0.00001 0.00000 0.00587 0.00473 1.15381 D11 -2.98764 0.00001 0.00000 -0.00184 -0.00137 -2.98901 D12 0.58434 -0.00009 0.00000 -0.00210 -0.00205 0.58229 D13 -1.14894 -0.00001 0.00000 -0.00673 -0.00562 -1.15456 D14 -0.09025 -0.00003 0.00000 -0.00614 -0.00607 -0.09632 D15 -2.80146 -0.00013 0.00000 -0.00641 -0.00675 -2.80821 D16 1.74845 -0.00005 0.00000 -0.01104 -0.01032 1.73813 D17 0.55481 -0.00008 0.00000 -0.01074 -0.01098 0.54383 D18 2.73049 -0.00007 0.00000 -0.01171 -0.01177 2.71872 D19 -1.55289 -0.00007 0.00000 -0.01212 -0.01214 -1.56503 D20 -3.00575 0.00002 0.00000 -0.00066 -0.00090 -3.00664 D21 -0.83006 0.00003 0.00000 -0.00164 -0.00169 -0.83175 D22 1.16974 0.00003 0.00000 -0.00205 -0.00205 1.16769 D23 -1.21512 -0.00001 0.00000 0.00216 0.00182 -1.21330 D24 0.96056 0.00001 0.00000 0.00119 0.00103 0.96159 D25 2.96036 0.00000 0.00000 0.00078 0.00067 2.96103 D26 -0.99373 0.00000 0.00000 -0.00721 -0.00603 -0.99976 D27 3.04524 0.00002 0.00000 -0.01092 -0.01109 3.03415 D28 1.01627 -0.00002 0.00000 -0.02673 -0.03100 0.98527 D29 -3.10983 0.00001 0.00000 -0.00312 -0.00151 -3.11134 D30 0.92914 0.00002 0.00000 -0.00683 -0.00657 0.92257 D31 -1.09983 -0.00001 0.00000 -0.02265 -0.02649 -1.12631 D32 1.12872 -0.00002 0.00000 -0.00425 -0.00355 1.12517 D33 -1.11549 0.00000 0.00000 -0.00796 -0.00861 -1.12410 D34 3.13873 -0.00004 0.00000 -0.02378 -0.02853 3.11020 D35 -0.55318 0.00008 0.00000 -0.00071 -0.00048 -0.55366 D36 1.55454 0.00007 0.00000 0.00070 0.00070 1.55524 D37 -2.72889 0.00007 0.00000 0.00071 0.00075 -2.72814 D38 3.00619 -0.00001 0.00000 -0.00084 -0.00059 3.00560 D39 -1.16927 -0.00002 0.00000 0.00057 0.00059 -1.16869 D40 0.83048 -0.00003 0.00000 0.00059 0.00064 0.83112 D41 1.21581 0.00000 0.00000 -0.00579 -0.00544 1.21038 D42 -2.95965 -0.00001 0.00000 -0.00438 -0.00425 -2.96391 D43 -0.95990 -0.00001 0.00000 -0.00436 -0.00420 -0.96410 D44 0.99439 0.00000 0.00000 0.00258 0.00139 0.99578 D45 -3.04455 -0.00002 0.00000 0.00596 0.00617 -3.03838 D46 -1.01555 0.00002 0.00000 0.02152 0.02572 -0.98983 D47 3.11041 0.00000 0.00000 -0.00088 -0.00249 3.10792 D48 -0.92853 -0.00002 0.00000 0.00250 0.00229 -0.92625 D49 1.10047 0.00002 0.00000 0.01806 0.02183 1.12230 D50 -1.12819 0.00002 0.00000 0.00041 -0.00028 -1.12847 D51 1.11606 0.00000 0.00000 0.00379 0.00450 1.12055 D52 -3.13813 0.00004 0.00000 0.01935 0.02404 -3.11408 D53 -0.00096 0.00000 0.00000 0.00654 0.00654 0.00557 D54 -2.09773 0.00003 0.00000 0.00549 0.00562 -2.09211 D55 2.16725 0.00002 0.00000 0.00470 0.00479 2.17204 D56 -2.16919 -0.00002 0.00000 0.00813 0.00804 -2.16115 D57 2.01724 0.00001 0.00000 0.00708 0.00712 2.02435 D58 -0.00097 0.00000 0.00000 0.00629 0.00629 0.00532 D59 2.09569 -0.00003 0.00000 0.00820 0.00807 2.10375 D60 -0.00108 0.00000 0.00000 0.00715 0.00715 0.00607 D61 -2.01928 -0.00001 0.00000 0.00636 0.00632 -2.01296 D62 -0.00038 0.00000 0.00000 0.00269 0.00269 0.00231 D63 -1.77090 0.00002 0.00000 -0.00345 -0.00366 -1.77456 D64 1.93968 -0.00019 0.00000 -0.03296 -0.03065 1.90903 D65 1.77153 -0.00002 0.00000 -0.00351 -0.00328 1.76825 D66 0.00102 -0.00001 0.00000 -0.00965 -0.00963 -0.00861 D67 -2.57159 -0.00021 0.00000 -0.03916 -0.03662 -2.60821 D68 -1.94074 0.00019 0.00000 0.04137 0.03912 -1.90162 D69 2.57193 0.00021 0.00000 0.03524 0.03277 2.60470 D70 -0.00068 0.00001 0.00000 0.00573 0.00578 0.00510 D71 -2.05936 -0.00002 0.00000 -0.22117 -0.21771 -2.27707 D72 -0.07619 -0.00008 0.00000 -0.23989 -0.23617 -0.31236 D73 2.56622 0.00009 0.00000 -0.20451 -0.20302 2.36319 D74 2.05978 0.00001 0.00000 0.21809 0.21476 2.27454 D75 0.07725 0.00006 0.00000 0.23088 0.22728 0.30453 D76 -2.56670 -0.00009 0.00000 0.20959 0.20838 -2.35833 D77 -0.12303 -0.00014 0.00000 -0.37591 -0.37379 -0.49682 D78 -2.20355 -0.00013 0.00000 -0.36049 -0.35678 -2.56033 D79 1.96491 -0.00021 0.00000 -0.37055 -0.37333 1.59158 D80 0.12263 0.00015 0.00000 0.37930 0.37715 0.49978 D81 2.20304 0.00014 0.00000 0.36489 0.36119 2.56423 D82 -1.96531 0.00022 0.00000 0.37393 0.37668 -1.58863 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684772 0.001800 NO RMS Displacement 0.100356 0.001200 NO Predicted change in Energy=-4.786629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823976 0.706177 1.539394 2 1 0 0.374942 1.246054 2.368949 3 6 0 0.821727 -0.704420 1.539161 4 6 0 1.126216 1.367364 0.364002 5 1 0 0.987578 2.446401 0.315716 6 6 0 1.119884 -1.365017 0.361695 7 1 0 0.980802 -2.444048 0.313722 8 1 0 0.371227 -1.243417 2.368435 9 6 0 2.111011 0.779410 -0.625503 10 6 0 2.110699 -0.779459 -0.623836 11 1 0 3.112938 -1.140810 -0.355264 12 1 0 1.920149 -1.173749 -1.631199 13 1 0 1.915276 1.171945 -1.632603 14 1 0 3.115220 1.140576 -0.363736 15 6 0 -0.727632 0.691487 -0.820531 16 6 0 -0.724031 -0.691441 -0.820389 17 1 0 -0.415669 -1.346609 -1.624252 18 1 0 -0.416656 1.350888 -1.619618 19 6 0 -2.608974 -0.002565 0.130565 20 8 0 -1.764260 -1.134653 -0.004777 21 8 0 -1.764399 1.130926 -0.000962 22 1 0 -3.070088 -0.003464 1.120324 23 1 0 -3.385323 -0.001390 -0.659956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086858 0.000000 3 C 1.410599 2.166221 0.000000 4 C 1.382050 2.144514 2.401250 0.000000 5 H 2.133666 2.455996 3.384080 1.088978 0.000000 6 C 2.400913 3.376641 1.382647 2.732390 3.813991 7 H 3.383901 4.267069 2.133849 3.814516 4.890454 8 H 2.166382 2.489474 1.086814 3.376972 4.267118 9 C 2.519643 3.492626 2.923999 1.514804 2.219652 10 C 2.922727 4.009029 2.519054 2.560054 3.542644 11 H 3.498634 4.540383 3.004818 3.279535 4.223204 12 H 3.845567 4.923850 3.387918 3.326923 4.214932 13 H 3.386656 4.288419 3.844045 2.155745 2.506154 14 H 3.010051 3.871410 3.505016 2.130064 2.587217 15 C 2.824349 3.419941 3.149162 2.301452 2.704205 16 C 3.149323 3.890181 2.820818 3.010793 3.750518 17 H 3.969799 4.826243 3.456984 3.700839 4.485476 18 H 3.454587 4.067712 3.966834 2.513061 2.630122 19 C 3.777864 3.933595 3.774448 3.985329 4.355101 20 O 3.531583 3.984787 3.042396 3.840695 4.527612 21 O 3.041840 3.194763 3.525411 2.923142 3.066616 22 H 3.980320 3.871511 3.976555 4.478857 4.807691 23 H 4.801665 4.986981 4.798921 4.824517 5.105476 6 7 8 9 10 6 C 0.000000 7 H 1.089014 0.000000 8 H 2.145293 2.456612 0.000000 9 C 2.560363 3.542625 4.010280 0.000000 10 C 1.515211 2.219581 3.492092 1.558869 0.000000 11 H 2.129921 2.586885 3.866012 2.182689 1.098722 12 H 2.156070 2.505744 4.289650 2.205149 1.098433 13 H 3.323560 4.211511 4.922029 1.098475 2.205397 14 H 3.284146 4.226608 4.547272 1.098816 2.182486 15 C 3.006690 3.746579 3.888554 2.846693 3.202888 16 C 2.291517 2.695235 3.416558 3.199820 2.842898 17 H 2.510427 2.628734 4.070799 3.449865 2.775792 18 H 3.696308 4.482435 4.822421 2.775600 3.452170 19 C 3.976692 4.345213 3.928024 4.843695 4.842313 20 O 2.916445 3.057992 3.194412 4.366539 3.940139 21 O 3.831493 4.518361 3.976487 3.941119 4.365080 22 H 4.470482 4.797579 3.864960 5.523097 5.521306 23 H 4.816652 5.096830 4.982515 5.551624 5.550942 11 12 13 14 15 11 H 0.000000 12 H 1.746953 0.000000 13 H 2.900832 2.345699 0.000000 14 H 2.281403 2.896680 1.746674 0.000000 15 C 4.280627 3.338718 2.806290 3.895876 0.000000 16 C 3.891093 2.807440 3.331342 4.278395 1.382933 17 H 3.755496 2.342215 3.431689 4.499129 2.212945 18 H 4.501687 3.440143 2.338824 3.754413 1.081690 19 C 5.854222 4.998844 4.995706 5.858114 2.219401 20 O 4.889779 4.027610 4.637801 5.395817 2.252741 21 O 5.392099 4.641669 4.025412 4.893095 1.392726 22 H 6.457611 5.817466 5.814986 6.462917 3.120413 23 H 6.604432 5.519581 5.515353 6.606731 2.751215 16 17 18 19 20 16 C 0.000000 17 H 1.081909 0.000000 18 H 2.214577 2.697501 0.000000 19 C 2.220782 3.113908 3.114680 0.000000 20 O 1.394179 2.118094 3.256019 1.418972 0.000000 21 O 2.252742 3.254585 2.117744 1.419651 2.265582 22 H 3.121484 4.047552 4.047500 1.091902 2.061705 23 H 2.753976 3.399754 3.400381 1.107991 2.083601 21 22 23 21 O 0.000000 22 H 2.061298 0.000000 23 H 2.084181 1.807975 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837420 -0.709938 1.460633 2 1 0 -0.407116 -1.253126 2.297917 3 6 0 -0.833181 0.700648 1.465000 4 6 0 -1.115208 -1.366918 0.276878 5 1 0 -0.977082 -2.445998 0.228107 6 6 0 -1.104980 1.365445 0.283525 7 1 0 -0.963378 2.444416 0.242039 8 1 0 -0.399885 1.236326 2.305517 9 6 0 -2.077637 -0.774350 -0.731698 10 6 0 -2.075165 0.784503 -0.724995 11 1 0 -3.082446 1.146475 -0.476900 12 1 0 -1.862410 1.181729 -1.726745 13 1 0 -1.860812 -1.163953 -1.735612 14 1 0 -3.087757 -1.134867 -0.492781 15 6 0 0.764670 -0.689999 -0.865278 16 6 0 0.763014 0.692926 -0.860751 17 1 0 0.472958 1.351114 -1.668949 18 1 0 0.470047 -1.346382 -1.672998 19 6 0 2.626068 -0.001769 0.128340 20 8 0 1.786060 1.131992 -0.021505 21 8 0 1.782926 -1.133585 -0.024999 22 1 0 3.065761 -0.004714 1.127795 23 1 0 3.419259 -0.001565 -0.645282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696634 0.9967772 0.9246134 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6420803761 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001734 0.000910 0.000683 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489943843 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 0.000264932 0.000116703 0.000456615 2 1 -0.000124126 -0.000006959 -0.000037034 3 6 0.000218487 -0.000175909 0.000242382 4 6 -0.000148718 0.000265725 -0.000342443 5 1 0.000156379 -0.000008977 -0.000065905 6 6 0.000043511 -0.000187545 -0.000136927 7 1 0.000076246 0.000027354 -0.000109224 8 1 -0.000151600 0.000012147 -0.000044331 9 6 -0.000112699 -0.000454876 0.000001548 10 6 -0.000284374 0.000427783 -0.000001654 11 1 -0.000097785 0.000014877 0.000090220 12 1 -0.000023020 0.000120381 0.000087549 13 1 -0.000034404 -0.000122617 0.000096842 14 1 -0.000117067 -0.000009847 0.000082412 15 6 0.002985144 0.001529645 -0.000445500 16 6 0.002229114 -0.001550506 -0.000641309 17 1 -0.000008738 -0.000035130 -0.000017790 18 1 -0.000076288 0.000002705 -0.000092029 19 6 0.001612661 0.000124208 0.003257593 20 8 -0.004392052 -0.001942180 -0.001649658 21 8 -0.004976822 0.001867988 -0.001688245 22 1 0.000703607 -0.000057654 0.000670558 23 1 0.002257612 0.000042686 0.000286328 ------------------------------------------------------------------- Cartesian Forces: Max 0.004976822 RMS 0.001184766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002523719 RMS 0.000554234 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00022 0.00189 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14558 0.18548 0.18959 Eigenvalues --- 0.22674 0.25202 0.25517 0.25889 0.28336 Eigenvalues --- 0.28657 0.29879 0.30408 0.31508 0.31779 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35269 Eigenvalues --- 0.35972 0.36063 0.36917 0.38790 0.39041 Eigenvalues --- 0.41434 0.41519 0.43835 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D76 1 -0.56211 -0.56159 0.17501 -0.17484 0.15552 D73 R17 D9 D12 D35 1 -0.15507 0.12354 -0.11777 0.11776 -0.11203 RFO step: Lambda0=9.631838610D-06 Lambda=-1.69506357D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05529518 RMS(Int)= 0.00370121 Iteration 2 RMS(Cart)= 0.00444908 RMS(Int)= 0.00122855 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00122853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05386 0.00002 0.00000 0.00043 0.00043 2.05429 R2 2.66565 0.00053 0.00000 0.00266 0.00231 2.66795 R3 2.61170 0.00050 0.00000 0.00141 0.00124 2.61294 R4 2.61282 0.00036 0.00000 0.00036 0.00019 2.61301 R5 2.05378 0.00002 0.00000 0.00050 0.00050 2.05428 R6 2.05787 -0.00003 0.00000 -0.00016 -0.00016 2.05771 R7 2.86256 -0.00017 0.00000 -0.00083 -0.00054 2.86202 R8 4.34911 -0.00020 0.00000 0.00534 0.00522 4.35434 R9 2.05794 -0.00003 0.00000 -0.00023 -0.00023 2.05771 R10 2.86333 -0.00023 0.00000 -0.00155 -0.00126 2.86208 R11 4.33034 -0.00021 0.00000 0.02023 0.02012 4.35046 R12 2.94584 -0.00023 0.00000 -0.00340 -0.00266 2.94317 R13 2.07582 -0.00013 0.00000 -0.00034 -0.00034 2.07548 R14 2.07646 -0.00009 0.00000 -0.00017 -0.00017 2.07629 R15 2.07628 -0.00007 0.00000 0.00001 0.00001 2.07630 R16 2.07574 -0.00012 0.00000 -0.00032 -0.00032 2.07542 R17 2.61336 0.00203 0.00000 0.00145 0.00126 2.61462 R18 2.04410 0.00005 0.00000 -0.00064 -0.00064 2.04346 R19 2.63187 0.00252 0.00000 0.00234 0.00235 2.63422 R20 2.04451 0.00003 0.00000 -0.00097 -0.00097 2.04354 R21 2.63462 0.00220 0.00000 -0.00044 -0.00033 2.63429 R22 2.68147 -0.00035 0.00000 0.00356 0.00344 2.68491 R23 2.68275 -0.00053 0.00000 0.00212 0.00193 2.68468 R24 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R25 2.09380 -0.00179 0.00000 -0.00757 -0.00757 2.08623 A1 2.09001 0.00002 0.00000 0.00023 0.00009 2.09010 A2 2.09652 0.00000 0.00000 0.00007 -0.00003 2.09649 A3 2.06988 -0.00002 0.00000 -0.00088 -0.00067 2.06921 A4 2.06869 0.00003 0.00000 0.00010 0.00030 2.06899 A5 2.09033 -0.00001 0.00000 -0.00011 -0.00024 2.09009 A6 2.09698 -0.00003 0.00000 -0.00022 -0.00031 2.09667 A7 2.07592 0.00012 0.00000 0.00200 0.00175 2.07767 A8 2.10834 -0.00027 0.00000 -0.00192 -0.00202 2.10632 A9 1.69217 0.00018 0.00000 0.00593 0.00621 1.69837 A10 2.02461 0.00013 0.00000 -0.00154 -0.00118 2.02343 A11 1.73718 -0.00003 0.00000 -0.00092 -0.00084 1.73635 A12 1.64434 -0.00013 0.00000 -0.00173 -0.00214 1.64220 A13 2.07530 0.00012 0.00000 0.00251 0.00227 2.07757 A14 2.10630 -0.00024 0.00000 -0.00072 -0.00083 2.10547 A15 1.69647 0.00019 0.00000 0.00263 0.00291 1.69937 A16 2.02392 0.00012 0.00000 -0.00076 -0.00040 2.02351 A17 1.73732 -0.00008 0.00000 -0.00158 -0.00149 1.73583 A18 1.64794 -0.00013 0.00000 -0.00374 -0.00415 1.64379 A19 1.96851 0.00024 0.00000 0.00111 0.00101 1.96952 A20 1.92234 -0.00004 0.00000 0.00034 0.00037 1.92271 A21 1.88699 -0.00014 0.00000 -0.00123 -0.00119 1.88579 A22 1.93723 -0.00009 0.00000 -0.00065 -0.00056 1.93667 A23 1.90563 -0.00007 0.00000 -0.00007 -0.00009 1.90554 A24 1.83776 0.00008 0.00000 0.00042 0.00040 1.83816 A25 1.96848 0.00028 0.00000 0.00118 0.00109 1.96956 A26 1.88641 -0.00015 0.00000 -0.00113 -0.00110 1.88532 A27 1.92233 -0.00004 0.00000 0.00067 0.00070 1.92303 A28 1.90600 -0.00008 0.00000 -0.00046 -0.00049 1.90551 A29 1.93693 -0.00010 0.00000 -0.00045 -0.00036 1.93657 A30 1.83834 0.00009 0.00000 0.00006 0.00005 1.83839 A31 1.86661 -0.00010 0.00000 0.00112 0.00122 1.86784 A32 1.54041 0.00032 0.00000 0.00498 0.00479 1.54520 A33 1.77634 0.00030 0.00000 0.01042 0.01175 1.78809 A34 2.22550 -0.00023 0.00000 -0.00466 -0.00417 2.22133 A35 1.89378 -0.00013 0.00000 0.00998 0.00770 1.90148 A36 2.04473 0.00010 0.00000 -0.01448 -0.01330 2.03143 A37 1.87139 -0.00013 0.00000 -0.00286 -0.00280 1.86860 A38 1.54673 0.00029 0.00000 0.00009 -0.00013 1.54660 A39 1.77742 0.00019 0.00000 0.00827 0.00969 1.78711 A40 2.22211 -0.00021 0.00000 -0.00194 -0.00142 2.22068 A41 1.89233 -0.00004 0.00000 0.01142 0.00923 1.90156 A42 2.04296 0.00006 0.00000 -0.01289 -0.01170 2.03125 A43 1.84836 0.00236 0.00000 0.03152 0.02483 1.87319 A44 1.91474 -0.00016 0.00000 -0.00191 -0.00031 1.91442 A45 1.92827 -0.00162 0.00000 -0.01547 -0.01382 1.91445 A46 1.91333 -0.00009 0.00000 -0.00026 0.00135 1.91468 A47 1.92826 -0.00166 0.00000 -0.01568 -0.01403 1.91423 A48 1.92925 0.00120 0.00000 0.00284 0.00269 1.93194 A49 1.81969 -0.00054 0.00000 0.03687 0.02863 1.84833 A50 1.81879 -0.00056 0.00000 0.03807 0.02963 1.84842 D1 2.89348 0.00000 0.00000 -0.00052 -0.00064 2.89284 D2 -0.00018 0.00000 0.00000 0.00051 0.00051 0.00032 D3 -0.00196 0.00002 0.00000 0.00210 0.00210 0.00014 D4 -2.89562 0.00003 0.00000 0.00313 0.00325 -2.89237 D5 0.09117 0.00012 0.00000 0.00405 0.00403 0.09521 D6 2.81214 0.00010 0.00000 -0.00023 -0.00012 2.81203 D7 -1.74068 0.00001 0.00000 0.00100 0.00076 -1.73992 D8 2.98567 0.00010 0.00000 0.00145 0.00130 2.98697 D9 -0.57655 0.00009 0.00000 -0.00283 -0.00285 -0.57940 D10 1.15381 -0.00001 0.00000 -0.00160 -0.00197 1.15183 D11 -2.98901 -0.00009 0.00000 0.00113 0.00129 -2.98772 D12 0.58229 -0.00012 0.00000 -0.00139 -0.00136 0.58092 D13 -1.15456 -0.00003 0.00000 0.00158 0.00193 -1.15262 D14 -0.09632 -0.00009 0.00000 0.00012 0.00015 -0.09617 D15 -2.80821 -0.00012 0.00000 -0.00240 -0.00251 -2.81072 D16 1.73813 -0.00004 0.00000 0.00056 0.00079 1.73893 D17 0.54383 -0.00002 0.00000 0.00337 0.00329 0.54712 D18 2.71872 0.00000 0.00000 0.00360 0.00358 2.72230 D19 -1.56503 0.00000 0.00000 0.00359 0.00359 -1.56143 D20 -3.00664 -0.00003 0.00000 0.00003 -0.00005 -3.00669 D21 -0.83175 0.00000 0.00000 0.00026 0.00024 -0.83151 D22 1.16769 0.00000 0.00000 0.00025 0.00025 1.16794 D23 -1.21330 -0.00011 0.00000 -0.00219 -0.00231 -1.21561 D24 0.96159 -0.00008 0.00000 -0.00196 -0.00202 0.95957 D25 2.96103 -0.00008 0.00000 -0.00197 -0.00201 2.95902 D26 -0.99976 0.00006 0.00000 0.00223 0.00261 -0.99715 D27 3.03415 0.00021 0.00000 0.00513 0.00504 3.03919 D28 0.98527 0.00001 0.00000 0.01810 0.01668 1.00194 D29 -3.11134 -0.00011 0.00000 -0.00123 -0.00069 -3.11203 D30 0.92257 0.00004 0.00000 0.00167 0.00173 0.92430 D31 -1.12631 -0.00016 0.00000 0.01464 0.01337 -1.11294 D32 1.12517 -0.00020 0.00000 0.00090 0.00114 1.12632 D33 -1.12410 -0.00006 0.00000 0.00380 0.00357 -1.12053 D34 3.11020 -0.00026 0.00000 0.01677 0.01521 3.12541 D35 -0.55366 0.00004 0.00000 0.00118 0.00125 -0.55241 D36 1.55524 0.00000 0.00000 0.00058 0.00057 1.55581 D37 -2.72814 0.00000 0.00000 0.00038 0.00039 -2.72775 D38 3.00560 0.00001 0.00000 -0.00204 -0.00196 3.00364 D39 -1.16869 -0.00003 0.00000 -0.00264 -0.00264 -1.17132 D40 0.83112 -0.00003 0.00000 -0.00284 -0.00282 0.82830 D41 1.21038 0.00014 0.00000 0.00181 0.00194 1.21232 D42 -2.96391 0.00010 0.00000 0.00122 0.00127 -2.96264 D43 -0.96410 0.00010 0.00000 0.00102 0.00108 -0.96302 D44 0.99578 -0.00004 0.00000 -0.00012 -0.00051 0.99528 D45 -3.03838 -0.00018 0.00000 -0.00279 -0.00268 -3.04106 D46 -0.98983 -0.00004 0.00000 -0.01530 -0.01392 -1.00375 D47 3.10792 0.00012 0.00000 0.00282 0.00228 3.11020 D48 -0.92625 -0.00003 0.00000 0.00015 0.00011 -0.92614 D49 1.12230 0.00012 0.00000 -0.01236 -0.01114 1.11117 D50 -1.12847 0.00020 0.00000 0.00091 0.00067 -1.12780 D51 1.12055 0.00006 0.00000 -0.00176 -0.00151 1.11904 D52 -3.11408 0.00020 0.00000 -0.01428 -0.01275 -3.12683 D53 0.00557 -0.00001 0.00000 -0.00224 -0.00224 0.00333 D54 -2.09211 0.00006 0.00000 -0.00127 -0.00122 -2.09333 D55 2.17204 0.00006 0.00000 -0.00082 -0.00079 2.17125 D56 -2.16115 -0.00006 0.00000 -0.00303 -0.00306 -2.16420 D57 2.02435 0.00001 0.00000 -0.00205 -0.00204 2.02232 D58 0.00532 0.00001 0.00000 -0.00160 -0.00160 0.00372 D59 2.10375 -0.00008 0.00000 -0.00312 -0.00317 2.10059 D60 0.00607 0.00000 0.00000 -0.00215 -0.00215 0.00392 D61 -2.01296 0.00000 0.00000 -0.00170 -0.00171 -2.01468 D62 0.00231 0.00000 0.00000 -0.00119 -0.00119 0.00112 D63 -1.77456 -0.00018 0.00000 0.00203 0.00201 -1.77255 D64 1.90903 0.00015 0.00000 0.01203 0.01275 1.92178 D65 1.76825 0.00024 0.00000 0.00429 0.00433 1.77258 D66 -0.00861 0.00006 0.00000 0.00751 0.00753 -0.00109 D67 -2.60821 0.00039 0.00000 0.01751 0.01826 -2.58995 D68 -1.90162 -0.00024 0.00000 -0.01797 -0.01865 -1.92028 D69 2.60470 -0.00042 0.00000 -0.01475 -0.01546 2.58924 D70 0.00510 -0.00009 0.00000 -0.00476 -0.00472 0.00038 D71 -2.27707 0.00142 0.00000 0.11920 0.12008 -2.15700 D72 -0.31236 0.00140 0.00000 0.12877 0.12973 -0.18263 D73 2.36319 0.00088 0.00000 0.11152 0.11181 2.47500 D74 2.27454 -0.00135 0.00000 -0.11692 -0.11774 2.15680 D75 0.30453 -0.00128 0.00000 -0.12164 -0.12253 0.18201 D76 -2.35833 -0.00089 0.00000 -0.11567 -0.11583 -2.47416 D77 -0.49682 0.00139 0.00000 0.20304 0.20333 -0.29349 D78 -2.56033 0.00026 0.00000 0.18670 0.18771 -2.37262 D79 1.59158 -0.00007 0.00000 0.19458 0.19354 1.78513 D80 0.49978 -0.00146 0.00000 -0.20575 -0.20605 0.29373 D81 2.56423 -0.00037 0.00000 -0.19054 -0.19153 2.37270 D82 -1.58863 -0.00003 0.00000 -0.19742 -0.19640 -1.78502 Item Value Threshold Converged? Maximum Force 0.002524 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.360809 0.001800 NO RMS Displacement 0.055216 0.001200 NO Predicted change in Energy=-1.115114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787544 0.705989 1.530227 2 1 0 0.321266 1.245643 2.350659 3 6 0 0.786379 -0.705830 1.529838 4 6 0 1.110159 1.367024 0.359400 5 1 0 0.973563 2.446031 0.306701 6 6 0 1.108120 -1.366503 0.358521 7 1 0 0.970449 -2.445345 0.305319 8 1 0 0.318943 -1.245156 2.349823 9 6 0 2.115462 0.778588 -0.608519 10 6 0 2.116136 -0.778872 -0.607109 11 1 0 3.113227 -1.139113 -0.318595 12 1 0 1.946431 -1.172681 -1.618196 13 1 0 1.941661 1.170530 -1.619672 14 1 0 3.113353 1.140236 -0.324575 15 6 0 -0.717319 0.692362 -0.871278 16 6 0 -0.716615 -0.691236 -0.872059 17 1 0 -0.388410 -1.344969 -1.668509 18 1 0 -0.389089 1.347858 -1.666209 19 6 0 -2.580913 -0.000900 0.174378 20 8 0 -1.783760 -1.144936 -0.098358 21 8 0 -1.784628 1.143994 -0.096659 22 1 0 -2.879157 -0.001941 1.226740 23 1 0 -3.468189 -0.000589 -0.482529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087084 0.000000 3 C 1.411820 2.167562 0.000000 4 C 1.382709 2.145273 2.402391 0.000000 5 H 2.135267 2.458493 3.386050 1.088895 0.000000 6 C 2.402267 3.378026 1.382747 2.733527 3.815260 7 H 3.385965 4.269455 2.135238 3.815311 4.891378 8 H 2.167553 2.490800 1.087080 3.378059 4.269395 9 C 2.518506 3.491993 2.922761 1.514516 2.218542 10 C 2.922016 4.008568 2.517962 2.559492 3.541260 11 H 3.497334 4.539496 3.003108 3.279128 4.221660 12 H 3.845125 4.923542 3.387298 3.325709 4.212692 13 H 3.386687 4.288922 3.843802 2.155628 2.505001 14 H 3.006368 3.868299 3.501659 2.128859 2.585016 15 C 2.834083 3.430110 3.159336 2.304216 2.705933 16 C 3.160017 3.900590 2.833427 3.014967 3.753481 17 H 3.977588 4.834110 3.466706 3.703110 4.486436 18 H 3.466074 4.080476 3.976692 2.520159 2.637267 19 C 3.699260 3.835715 3.697683 3.940743 4.317323 20 O 3.562277 4.017920 3.073996 3.859307 4.545541 21 O 3.074846 3.230246 3.560537 2.938966 3.076625 22 H 3.746727 3.614189 3.744794 4.305923 4.656445 23 H 4.760431 4.892853 4.759027 4.851853 5.132055 6 7 8 9 10 6 C 0.000000 7 H 1.088891 0.000000 8 H 2.145416 2.458640 0.000000 9 C 2.559555 3.541173 4.009340 0.000000 10 C 1.514546 2.218617 3.491528 1.557461 0.000000 11 H 2.128532 2.585925 3.865193 2.181093 1.098729 12 H 2.155863 2.504422 4.289422 2.203513 1.098263 13 H 3.323338 4.209917 4.921954 1.098296 2.203609 14 H 3.281969 4.224358 4.544361 1.098726 2.181110 15 C 3.013894 3.752086 3.899141 2.846248 3.203558 16 C 2.302166 2.703572 3.429246 3.201640 2.846464 17 H 2.519705 2.636916 4.081335 3.449993 2.778451 18 H 3.702556 4.485940 4.832550 2.777688 3.452655 19 C 3.937987 4.313309 3.832740 4.824570 4.824752 20 O 2.936120 3.072408 3.228776 4.377688 3.949940 21 O 3.857172 4.542620 4.014763 3.950472 4.378805 22 H 4.302814 4.651743 3.610366 5.378068 5.377692 23 H 4.849298 5.128260 4.890146 5.639163 5.639675 11 12 13 14 15 11 H 0.000000 12 H 1.746855 0.000000 13 H 2.898244 2.343216 0.000000 14 H 2.279357 2.895643 1.746727 0.000000 15 C 4.281687 3.336441 2.803376 3.895321 0.000000 16 C 3.895460 2.807192 3.330395 4.280500 1.383598 17 H 3.758472 2.341730 3.429191 4.499416 2.212346 18 H 4.501922 3.436579 2.337949 3.756353 1.081354 19 C 5.827674 5.008317 5.004452 5.828877 2.246551 20 O 4.901941 4.028028 4.642687 5.408780 2.260611 21 O 5.408402 4.647888 4.025606 4.903282 1.393970 22 H 6.292049 5.722813 5.719880 6.294546 3.091484 23 H 6.681179 5.655232 5.650760 6.681551 2.863318 16 17 18 19 20 16 C 0.000000 17 H 1.081396 0.000000 18 H 2.212658 2.692828 0.000000 19 C 2.246598 3.163831 3.164017 0.000000 20 O 1.394007 2.110069 3.258418 1.420794 0.000000 21 O 2.260523 3.258078 2.110113 1.420673 2.288930 22 H 3.091386 4.048458 4.048648 1.093808 2.064513 23 H 2.863544 3.563558 3.563743 1.103986 2.072298 21 22 23 21 O 0.000000 22 H 2.064593 0.000000 23 H 2.072038 1.807916 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818119 -0.706849 1.466749 2 1 0 -0.376354 -1.247249 2.300153 3 6 0 -0.816508 0.704970 1.467426 4 6 0 -1.106340 -1.366932 0.286451 5 1 0 -0.968586 -2.445947 0.237006 6 6 0 -1.103433 1.366593 0.287630 7 1 0 -0.963924 2.445428 0.239292 8 1 0 -0.373240 1.243549 2.301206 9 6 0 -2.082541 -0.777467 -0.710204 10 6 0 -2.082776 0.779991 -0.707676 11 1 0 -3.087815 1.140353 -0.448368 12 1 0 -1.883267 1.174474 -1.713043 13 1 0 -1.879178 -1.168737 -1.716090 14 1 0 -3.088467 -1.138991 -0.456015 15 6 0 0.756773 -0.691986 -0.889418 16 6 0 0.756519 0.691613 -0.889208 17 1 0 0.452097 1.346029 -1.694494 18 1 0 0.451877 -1.346800 -1.694144 19 6 0 2.589000 -0.000093 0.211137 20 8 0 1.800572 1.144402 -0.084104 21 8 0 1.800683 -1.144528 -0.084054 22 1 0 2.856143 0.000090 1.271821 23 1 0 3.495224 -0.000223 -0.419373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521735 0.9973181 0.9259982 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8383479481 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001234 -0.001344 -0.000477 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577155 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 -0.000045240 -0.000082198 -0.000125047 2 1 0.000013085 -0.000005337 0.000013368 3 6 -0.000073100 0.000090720 -0.000098012 4 6 -0.000059077 -0.000095719 0.000100600 5 1 -0.000029190 0.000006966 0.000049756 6 6 -0.000014275 0.000080141 0.000109289 7 1 -0.000032432 -0.000007552 0.000041250 8 1 0.000011046 0.000005990 0.000010915 9 6 0.000031916 0.000071668 -0.000003306 10 6 0.000034944 -0.000068302 -0.000004761 11 1 0.000008830 -0.000006480 -0.000029886 12 1 -0.000008996 -0.000019552 -0.000018278 13 1 0.000003851 0.000018355 -0.000018559 14 1 0.000007848 0.000006204 -0.000015914 15 6 -0.000921314 -0.000328690 0.000349750 16 6 -0.000837562 0.000323458 0.000303068 17 1 0.000082810 -0.000010986 0.000061644 18 1 0.000063825 0.000006496 0.000048545 19 6 0.000271018 -0.000059851 -0.001214298 20 8 0.000873359 0.000171932 0.000147705 21 8 0.000991967 -0.000097228 0.000151245 22 1 0.000222562 0.000015891 -0.000127983 23 1 -0.000595876 -0.000015926 0.000268908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214298 RMS 0.000294416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000932611 RMS 0.000148666 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00190 0.00409 0.00437 Eigenvalues --- 0.01344 0.01442 0.01497 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09534 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25513 0.25781 0.25890 0.28658 Eigenvalues --- 0.29154 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31964 0.32745 0.33964 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39083 Eigenvalues --- 0.41527 0.41590 0.43838 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56215 0.56157 0.17451 -0.17443 -0.15648 D73 R17 D12 D9 D35 1 0.15623 -0.12390 -0.11771 0.11761 0.11204 RFO step: Lambda0=5.484718098D-07 Lambda=-1.96690508D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333332 RMS(Int)= 0.00000759 Iteration 2 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R2 2.66795 -0.00015 0.00000 -0.00073 -0.00073 2.66723 R3 2.61294 -0.00011 0.00000 0.00043 0.00043 2.61337 R4 2.61301 -0.00009 0.00000 -0.00023 -0.00023 2.61278 R5 2.05428 0.00000 0.00000 0.00004 0.00004 2.05432 R6 2.05771 0.00001 0.00000 0.00007 0.00007 2.05778 R7 2.86202 0.00002 0.00000 0.00048 0.00047 2.86250 R8 4.35434 -0.00004 0.00000 -0.01041 -0.01041 4.34393 R9 2.05771 0.00001 0.00000 0.00005 0.00005 2.05776 R10 2.86208 0.00002 0.00000 -0.00005 -0.00005 2.86203 R11 4.35046 -0.00003 0.00000 0.00399 0.00399 4.35445 R12 2.94317 0.00002 0.00000 0.00036 0.00036 2.94353 R13 2.07548 0.00002 0.00000 0.00002 0.00002 2.07550 R14 2.07629 0.00001 0.00000 -0.00005 -0.00005 2.07624 R15 2.07630 0.00000 0.00000 0.00003 0.00003 2.07633 R16 2.07542 0.00002 0.00000 0.00018 0.00018 2.07559 R17 2.61462 -0.00030 0.00000 -0.00040 -0.00040 2.61422 R18 2.04346 -0.00001 0.00000 0.00018 0.00018 2.04364 R19 2.63422 -0.00093 0.00000 -0.00194 -0.00194 2.63228 R20 2.04354 -0.00001 0.00000 -0.00014 -0.00014 2.04341 R21 2.63429 -0.00088 0.00000 -0.00350 -0.00350 2.63079 R22 2.68491 -0.00018 0.00000 -0.00013 -0.00013 2.68478 R23 2.68468 -0.00011 0.00000 -0.00047 -0.00047 2.68422 R24 2.06700 -0.00019 0.00000 -0.00044 -0.00044 2.06656 R25 2.08623 0.00032 0.00000 0.00095 0.00095 2.08718 A1 2.09010 -0.00001 0.00000 0.00029 0.00029 2.09039 A2 2.09649 0.00001 0.00000 0.00047 0.00047 2.09695 A3 2.06921 0.00001 0.00000 -0.00066 -0.00066 2.06855 A4 2.06899 0.00000 0.00000 0.00028 0.00028 2.06927 A5 2.09009 -0.00001 0.00000 0.00011 0.00011 2.09021 A6 2.09667 0.00001 0.00000 -0.00008 -0.00008 2.09659 A7 2.07767 -0.00002 0.00000 -0.00074 -0.00074 2.07693 A8 2.10632 0.00005 0.00000 -0.00119 -0.00120 2.10512 A9 1.69837 -0.00006 0.00000 0.00197 0.00197 1.70035 A10 2.02343 -0.00002 0.00000 0.00010 0.00010 2.02354 A11 1.73635 0.00001 0.00000 -0.00040 -0.00040 1.73595 A12 1.64220 0.00004 0.00000 0.00284 0.00284 1.64504 A13 2.07757 -0.00002 0.00000 -0.00036 -0.00036 2.07720 A14 2.10547 0.00006 0.00000 0.00127 0.00126 2.10674 A15 1.69937 -0.00007 0.00000 -0.00161 -0.00161 1.69777 A16 2.02351 -0.00002 0.00000 0.00030 0.00030 2.02381 A17 1.73583 0.00001 0.00000 0.00017 0.00017 1.73600 A18 1.64379 0.00004 0.00000 -0.00139 -0.00139 1.64240 A19 1.96952 -0.00005 0.00000 -0.00032 -0.00033 1.96919 A20 1.92271 0.00001 0.00000 0.00020 0.00020 1.92291 A21 1.88579 0.00002 0.00000 -0.00020 -0.00020 1.88560 A22 1.93667 0.00002 0.00000 -0.00005 -0.00005 1.93662 A23 1.90554 0.00001 0.00000 0.00010 0.00011 1.90564 A24 1.83816 -0.00001 0.00000 0.00030 0.00030 1.83846 A25 1.96956 -0.00005 0.00000 -0.00043 -0.00044 1.96912 A26 1.88532 0.00003 0.00000 0.00096 0.00096 1.88627 A27 1.92303 0.00001 0.00000 -0.00033 -0.00033 1.92271 A28 1.90551 0.00001 0.00000 -0.00005 -0.00005 1.90547 A29 1.93657 0.00002 0.00000 0.00025 0.00025 1.93683 A30 1.83839 -0.00002 0.00000 -0.00037 -0.00037 1.83801 A31 1.86784 0.00001 0.00000 0.00182 0.00181 1.86965 A32 1.54520 0.00000 0.00000 0.00211 0.00211 1.54731 A33 1.78809 -0.00024 0.00000 -0.00176 -0.00176 1.78634 A34 2.22133 0.00000 0.00000 -0.00156 -0.00156 2.21977 A35 1.90148 0.00015 0.00000 0.00001 0.00001 1.90149 A36 2.03143 -0.00005 0.00000 0.00020 0.00020 2.03163 A37 1.86860 0.00002 0.00000 -0.00162 -0.00162 1.86697 A38 1.54660 0.00000 0.00000 -0.00316 -0.00316 1.54344 A39 1.78711 -0.00023 0.00000 -0.00103 -0.00103 1.78608 A40 2.22068 0.00002 0.00000 0.00113 0.00112 2.22180 A41 1.90156 0.00012 0.00000 0.00067 0.00066 1.90222 A42 2.03125 -0.00004 0.00000 0.00144 0.00143 2.03269 A43 1.87319 0.00002 0.00000 0.00000 0.00000 1.87319 A44 1.91442 -0.00026 0.00000 -0.00277 -0.00277 1.91165 A45 1.91445 0.00035 0.00000 0.00362 0.00361 1.91806 A46 1.91468 -0.00028 0.00000 -0.00229 -0.00229 1.91239 A47 1.91423 0.00037 0.00000 0.00381 0.00380 1.91804 A48 1.93194 -0.00020 0.00000 -0.00229 -0.00228 1.92966 A49 1.84833 -0.00019 0.00000 -0.00083 -0.00083 1.84749 A50 1.84842 -0.00021 0.00000 -0.00065 -0.00065 1.84777 D1 2.89284 0.00002 0.00000 0.00111 0.00111 2.89395 D2 0.00032 0.00000 0.00000 -0.00031 -0.00031 0.00002 D3 0.00014 0.00000 0.00000 0.00061 0.00061 0.00076 D4 -2.89237 -0.00001 0.00000 -0.00080 -0.00080 -2.89317 D5 0.09521 -0.00002 0.00000 0.00061 0.00061 0.09582 D6 2.81203 -0.00001 0.00000 -0.00423 -0.00423 2.80780 D7 -1.73992 0.00002 0.00000 0.00009 0.00009 -1.73983 D8 2.98697 -0.00001 0.00000 0.00108 0.00108 2.98805 D9 -0.57940 0.00000 0.00000 -0.00376 -0.00376 -0.58316 D10 1.15183 0.00003 0.00000 0.00056 0.00056 1.15240 D11 -2.98772 0.00001 0.00000 0.00177 0.00177 -2.98595 D12 0.58092 0.00000 0.00000 -0.00146 -0.00147 0.57945 D13 -1.15262 -0.00002 0.00000 0.00089 0.00089 -1.15173 D14 -0.09617 0.00002 0.00000 0.00322 0.00322 -0.09295 D15 -2.81072 0.00001 0.00000 -0.00001 -0.00002 -2.81073 D16 1.73893 -0.00001 0.00000 0.00234 0.00234 1.74127 D17 0.54712 -0.00001 0.00000 0.00792 0.00792 0.55504 D18 2.72230 -0.00001 0.00000 0.00778 0.00777 2.73008 D19 -1.56143 -0.00001 0.00000 0.00813 0.00813 -1.55330 D20 -3.00669 -0.00001 0.00000 0.00304 0.00304 -3.00365 D21 -0.83151 -0.00001 0.00000 0.00289 0.00289 -0.82862 D22 1.16794 -0.00001 0.00000 0.00325 0.00325 1.17119 D23 -1.21561 0.00002 0.00000 0.00407 0.00407 -1.21154 D24 0.95957 0.00002 0.00000 0.00392 0.00392 0.96349 D25 2.95902 0.00002 0.00000 0.00428 0.00428 2.96330 D26 -0.99715 -0.00002 0.00000 0.00257 0.00257 -0.99458 D27 3.03919 -0.00003 0.00000 0.00307 0.00306 3.04225 D28 1.00194 0.00004 0.00000 0.00251 0.00251 1.00445 D29 -3.11203 0.00002 0.00000 0.00290 0.00291 -3.10913 D30 0.92430 0.00001 0.00000 0.00340 0.00340 0.92770 D31 -1.11294 0.00008 0.00000 0.00284 0.00284 -1.11010 D32 1.12632 0.00003 0.00000 0.00223 0.00223 1.12855 D33 -1.12053 0.00002 0.00000 0.00272 0.00272 -1.11781 D34 3.12541 0.00009 0.00000 0.00217 0.00217 3.12757 D35 -0.55241 0.00002 0.00000 0.00585 0.00585 -0.54656 D36 1.55581 0.00002 0.00000 0.00618 0.00618 1.56198 D37 -2.72775 0.00002 0.00000 0.00609 0.00609 -2.72165 D38 3.00364 0.00000 0.00000 0.00288 0.00288 3.00652 D39 -1.17132 0.00001 0.00000 0.00320 0.00320 -1.16812 D40 0.82830 0.00001 0.00000 0.00312 0.00312 0.83142 D41 1.21232 -0.00002 0.00000 0.00334 0.00334 1.21566 D42 -2.96264 -0.00002 0.00000 0.00367 0.00367 -2.95898 D43 -0.96302 -0.00002 0.00000 0.00358 0.00358 -0.95943 D44 0.99528 0.00002 0.00000 0.00275 0.00275 0.99803 D45 -3.04106 0.00003 0.00000 0.00243 0.00243 -3.03864 D46 -1.00375 -0.00003 0.00000 0.00308 0.00308 -1.00067 D47 3.11020 -0.00002 0.00000 0.00198 0.00198 3.11218 D48 -0.92614 -0.00001 0.00000 0.00165 0.00165 -0.92449 D49 1.11117 -0.00007 0.00000 0.00230 0.00231 1.11347 D50 -1.12780 -0.00004 0.00000 0.00200 0.00200 -1.12580 D51 1.11904 -0.00002 0.00000 0.00167 0.00167 1.12072 D52 -3.12683 -0.00008 0.00000 0.00233 0.00233 -3.12450 D53 0.00333 0.00000 0.00000 -0.00841 -0.00841 -0.00508 D54 -2.09333 -0.00001 0.00000 -0.00931 -0.00931 -2.10264 D55 2.17125 -0.00002 0.00000 -0.00898 -0.00898 2.16228 D56 -2.16420 0.00001 0.00000 -0.00840 -0.00840 -2.17260 D57 2.02232 0.00000 0.00000 -0.00930 -0.00930 2.01302 D58 0.00372 0.00000 0.00000 -0.00896 -0.00896 -0.00525 D59 2.10059 0.00001 0.00000 -0.00880 -0.00880 2.09179 D60 0.00392 0.00000 0.00000 -0.00970 -0.00970 -0.00577 D61 -2.01468 -0.00001 0.00000 -0.00936 -0.00937 -2.02404 D62 0.00112 0.00000 0.00000 -0.00313 -0.00313 -0.00201 D63 -1.77255 -0.00001 0.00000 0.00195 0.00195 -1.77060 D64 1.92178 -0.00020 0.00000 -0.00478 -0.00478 1.91699 D65 1.77258 0.00002 0.00000 0.00050 0.00049 1.77307 D66 -0.00109 0.00000 0.00000 0.00557 0.00557 0.00448 D67 -2.58995 -0.00018 0.00000 -0.00116 -0.00117 -2.59111 D68 -1.92028 0.00021 0.00000 -0.00198 -0.00198 -1.92225 D69 2.58924 0.00020 0.00000 0.00309 0.00310 2.59234 D70 0.00038 0.00001 0.00000 -0.00363 -0.00364 -0.00325 D71 -2.15700 -0.00015 0.00000 0.00024 0.00024 -2.15676 D72 -0.18263 -0.00020 0.00000 0.00147 0.00146 -0.18117 D73 2.47500 -0.00002 0.00000 -0.00132 -0.00133 2.47367 D74 2.15680 0.00015 0.00000 0.00219 0.00219 2.15899 D75 0.18201 0.00019 0.00000 0.00424 0.00424 0.18625 D76 -2.47416 0.00001 0.00000 -0.00159 -0.00159 -2.47575 D77 -0.29349 -0.00030 0.00000 -0.00333 -0.00333 -0.29681 D78 -2.37262 0.00017 0.00000 0.00096 0.00096 -2.37167 D79 1.78513 0.00035 0.00000 0.00325 0.00326 1.78838 D80 0.29373 0.00031 0.00000 0.00115 0.00116 0.29489 D81 2.37270 -0.00015 0.00000 -0.00344 -0.00344 2.36926 D82 -1.78502 -0.00033 0.00000 -0.00530 -0.00530 -1.79033 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.015716 0.001800 NO RMS Displacement 0.003333 0.001200 NO Predicted change in Energy=-9.577917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784333 0.705107 1.529423 2 1 0 0.317548 1.244292 2.349871 3 6 0 0.786244 -0.706327 1.529510 4 6 0 1.105417 1.365758 0.357688 5 1 0 0.967334 2.444617 0.305072 6 6 0 1.109806 -1.366976 0.358826 7 1 0 0.972721 -2.445941 0.306040 8 1 0 0.320847 -1.246508 2.350117 9 6 0 2.115679 0.779240 -0.606619 10 6 0 2.115305 -0.778407 -0.608814 11 1 0 3.113352 -1.139938 -0.325199 12 1 0 1.941545 -1.170054 -1.620153 13 1 0 1.947408 1.173593 -1.617779 14 1 0 3.112141 1.139653 -0.316259 15 6 0 -0.715736 0.691250 -0.872149 16 6 0 -0.717755 -0.692133 -0.871739 17 1 0 -0.388125 -1.348118 -1.665645 18 1 0 -0.387210 1.344125 -1.669241 19 6 0 -2.578857 0.001578 0.173366 20 8 0 -1.781856 -1.143340 -0.095727 21 8 0 -1.781905 1.145330 -0.099239 22 1 0 -2.873225 0.002760 1.226579 23 1 0 -3.470399 0.000623 -0.478586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087080 0.000000 3 C 1.411435 2.167391 0.000000 4 C 1.382938 2.145760 2.401786 0.000000 5 H 2.135046 2.458497 3.385335 1.088932 0.000000 6 C 2.402032 3.377966 1.382625 2.732738 3.814634 7 H 3.385448 4.268995 2.134927 3.814358 4.890562 8 H 2.167293 2.490802 1.087099 3.377759 4.269023 9 C 2.518066 3.491473 2.921876 1.514768 2.218863 10 C 2.923073 4.009621 2.518736 2.559579 3.541315 11 H 3.502591 4.545005 3.007225 3.282781 4.225124 12 H 3.843852 4.922146 3.386760 3.322846 4.209682 13 H 3.387788 4.289952 3.845496 2.156003 2.504676 14 H 3.002342 3.863799 3.496327 2.128912 2.586344 15 C 2.831598 3.428549 3.158660 2.298708 2.700531 16 C 3.158184 3.898764 2.833410 3.011704 3.750148 17 H 3.974776 4.831452 3.464109 3.699955 4.483953 18 H 3.465878 4.081656 3.976602 2.517309 2.635106 19 C 3.693899 3.830232 3.696507 3.933044 4.308278 20 O 3.555727 4.011139 3.070425 3.851948 4.537854 21 O 3.071143 3.227327 3.560456 2.931553 3.067561 22 H 3.736675 3.603363 3.739824 4.294453 4.643462 23 H 4.757221 4.888295 4.759332 4.847787 5.126471 6 7 8 9 10 6 C 0.000000 7 H 1.088919 0.000000 8 H 2.145276 2.458014 0.000000 9 C 2.559318 3.541341 4.008412 0.000000 10 C 1.514519 2.218812 3.492058 1.557649 0.000000 11 H 2.129233 2.585809 3.868690 2.181237 1.098745 12 H 2.155673 2.505340 4.289004 2.203933 1.098356 13 H 3.326114 4.213327 4.924103 1.098305 2.203748 14 H 3.278456 4.221476 4.538132 1.098700 2.181336 15 C 3.014001 3.752464 3.900309 2.845199 3.200630 16 C 2.304275 2.705683 3.430216 3.203682 2.846542 17 H 2.518459 2.635272 4.079131 3.451988 2.776440 18 H 3.701917 4.485059 4.834042 2.777177 3.448511 19 C 3.938727 4.315282 3.834612 4.822012 4.822379 20 O 2.935701 3.073415 3.227097 4.375855 3.947695 21 O 3.857914 4.544166 4.017686 3.947483 4.375920 22 H 4.300431 4.651325 3.609030 5.371471 5.372552 23 H 4.852821 5.132507 4.891875 5.641534 5.641271 11 12 13 14 15 11 H 0.000000 12 H 1.746695 0.000000 13 H 2.895275 2.343655 0.000000 14 H 2.279610 2.899169 1.746914 0.000000 15 C 4.279524 3.329430 2.807304 3.893934 0.000000 16 C 3.895718 2.803643 3.337755 4.281600 1.383384 17 H 3.755059 2.336908 3.437445 4.501301 2.212688 18 H 4.497884 3.427332 2.341404 3.757369 1.081449 19 C 5.826909 5.002346 5.006885 5.824294 2.244987 20 O 4.900584 4.023469 4.646744 5.404803 2.259461 21 O 5.407130 4.640933 4.026729 4.898858 1.392944 22 H 6.289108 5.715014 5.718368 6.284702 3.087626 23 H 6.683576 5.653565 5.659175 6.682333 2.867059 16 17 18 19 20 16 C 0.000000 17 H 1.081323 0.000000 18 H 2.211700 2.692246 0.000000 19 C 2.244366 3.162744 3.162428 0.000000 20 O 1.392154 2.109280 3.257064 1.420725 0.000000 21 O 2.259521 3.257842 2.109408 1.420427 2.288672 22 H 3.087371 4.045436 4.045406 1.093577 2.062310 23 H 2.865576 3.567720 3.567732 1.104486 2.075190 21 22 23 21 O 0.000000 22 H 2.062580 0.000000 23 H 2.074914 1.806712 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813681 -0.702629 1.468410 2 1 0 -0.370643 -1.239787 2.303229 3 6 0 -0.816662 0.708800 1.465579 4 6 0 -1.099915 -1.365891 0.289142 5 1 0 -0.959538 -2.444741 0.242769 6 6 0 -1.106406 1.366835 0.284608 7 1 0 -0.968655 2.445804 0.233659 8 1 0 -0.375833 1.251005 2.298326 9 6 0 -2.082034 -0.782134 -0.705438 10 6 0 -2.082776 0.775506 -0.710780 11 1 0 -3.088952 1.136791 -0.457160 12 1 0 -1.879858 1.165266 -1.717407 13 1 0 -1.884012 -1.178376 -1.710452 14 1 0 -3.086275 -1.142777 -0.443564 15 6 0 0.755859 -0.692365 -0.888364 16 6 0 0.756818 0.691017 -0.890701 17 1 0 0.450012 1.345140 -1.695222 18 1 0 0.451242 -1.347105 -1.693383 19 6 0 2.587136 0.000923 0.209700 20 8 0 1.797464 1.144649 -0.084869 21 8 0 1.799350 -1.144023 -0.083736 22 1 0 2.850627 0.002094 1.271059 23 1 0 3.497333 0.001299 -0.415944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528626 0.9986167 0.9271188 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0807224048 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001251 -0.000181 -0.000486 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585382 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 -0.000016799 0.000034594 -0.000049968 2 1 -0.000030872 -0.000005167 -0.000017123 3 6 0.000024862 -0.000004776 0.000046516 4 6 0.000055723 -0.000013837 0.000063607 5 1 -0.000012140 -0.000002654 0.000000080 6 6 -0.000067708 -0.000040491 -0.000038119 7 1 0.000031619 -0.000006556 0.000026423 8 1 -0.000009697 -0.000000040 -0.000008753 9 6 -0.000065186 0.000018842 -0.000009725 10 6 0.000034048 0.000005449 -0.000010556 11 1 -0.000009274 -0.000006471 0.000001537 12 1 -0.000001575 0.000005808 0.000005375 13 1 -0.000004691 -0.000003108 -0.000002493 14 1 0.000002764 0.000003789 -0.000003932 15 6 -0.000062819 -0.000019408 -0.000222010 16 6 0.000278239 0.000042769 -0.000069482 17 1 -0.000003563 0.000018886 -0.000031114 18 1 0.000031568 -0.000000439 0.000013033 19 6 -0.000129482 -0.000041208 0.000122062 20 8 -0.000152033 0.000049961 0.000081724 21 8 0.000118151 -0.000040293 0.000104148 22 1 -0.000030948 0.000017790 0.000028167 23 1 0.000019812 -0.000013440 -0.000029398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278239 RMS 0.000062227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221794 RMS 0.000029856 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00042 0.00234 0.00405 0.00475 Eigenvalues --- 0.01344 0.01448 0.01499 0.01607 0.02305 Eigenvalues --- 0.02370 0.02528 0.02845 0.03214 0.03497 Eigenvalues --- 0.03607 0.04080 0.04362 0.04644 0.05188 Eigenvalues --- 0.05189 0.05474 0.07198 0.07201 0.07503 Eigenvalues --- 0.07547 0.07945 0.08524 0.09188 0.09438 Eigenvalues --- 0.09570 0.10156 0.10659 0.10958 0.11804 Eigenvalues --- 0.11868 0.12631 0.14564 0.18600 0.18980 Eigenvalues --- 0.23122 0.25514 0.25797 0.25891 0.28658 Eigenvalues --- 0.29165 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31970 0.32754 0.33972 0.35270 0.35270 Eigenvalues --- 0.35972 0.36064 0.37398 0.38792 0.39109 Eigenvalues --- 0.41530 0.41593 0.43839 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56329 0.56121 0.17435 -0.17409 -0.15665 D73 R17 D12 D9 D63 1 0.15620 -0.12360 -0.11802 0.11679 0.11255 RFO step: Lambda0=1.368167760D-09 Lambda=-4.18026628D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06207544 RMS(Int)= 0.00238003 Iteration 2 RMS(Cart)= 0.00296381 RMS(Int)= 0.00063337 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00063337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05428 0.00000 0.00000 0.00002 0.00002 2.05430 R2 2.66723 0.00001 0.00000 0.00044 0.00052 2.66775 R3 2.61337 -0.00004 0.00000 -0.00221 -0.00215 2.61122 R4 2.61278 0.00002 0.00000 0.00137 0.00139 2.61418 R5 2.05432 0.00000 0.00000 -0.00042 -0.00042 2.05390 R6 2.05778 0.00000 0.00000 -0.00055 -0.00055 2.05723 R7 2.86250 -0.00002 0.00000 -0.00060 -0.00055 2.86194 R8 4.34393 -0.00003 0.00000 -0.01960 -0.01963 4.32430 R9 2.05776 0.00000 0.00000 0.00054 0.00054 2.05830 R10 2.86203 0.00002 0.00000 -0.00007 -0.00006 2.86196 R11 4.35445 -0.00002 0.00000 0.00580 0.00574 4.36019 R12 2.94353 0.00003 0.00000 0.00057 0.00064 2.94418 R13 2.07550 0.00000 0.00000 -0.00184 -0.00184 2.07366 R14 2.07624 0.00000 0.00000 0.00069 0.00069 2.07693 R15 2.07633 -0.00001 0.00000 -0.00065 -0.00065 2.07567 R16 2.07559 -0.00001 0.00000 0.00139 0.00139 2.07699 R17 2.61422 -0.00007 0.00000 -0.00123 -0.00177 2.61244 R18 2.04364 0.00000 0.00000 -0.00001 -0.00001 2.04363 R19 2.63228 0.00006 0.00000 0.00773 0.00765 2.63993 R20 2.04341 0.00001 0.00000 0.00023 0.00023 2.04363 R21 2.63079 0.00022 0.00000 0.00860 0.00843 2.63922 R22 2.68478 0.00001 0.00000 -0.00098 -0.00070 2.68408 R23 2.68422 0.00007 0.00000 0.00084 0.00118 2.68539 R24 2.06656 0.00003 0.00000 0.00091 0.00091 2.06747 R25 2.08718 0.00000 0.00000 0.00050 0.00050 2.08767 A1 2.09039 -0.00001 0.00000 -0.00038 0.00003 2.09042 A2 2.09695 -0.00001 0.00000 0.00302 0.00340 2.10035 A3 2.06855 0.00002 0.00000 -0.00212 -0.00289 2.06566 A4 2.06927 -0.00001 0.00000 0.00247 0.00165 2.07092 A5 2.09021 0.00001 0.00000 -0.00042 -0.00004 2.09017 A6 2.09659 0.00000 0.00000 -0.00534 -0.00500 2.09160 A7 2.07693 -0.00001 0.00000 0.00146 0.00150 2.07843 A8 2.10512 0.00002 0.00000 -0.01537 -0.01646 2.08865 A9 1.70035 -0.00001 0.00000 0.00473 0.00525 1.70559 A10 2.02354 0.00001 0.00000 0.00616 0.00706 2.03060 A11 1.73595 0.00000 0.00000 -0.01263 -0.01247 1.72348 A12 1.64504 -0.00001 0.00000 0.02615 0.02551 1.67056 A13 2.07720 -0.00001 0.00000 -0.00409 -0.00401 2.07319 A14 2.10674 0.00000 0.00000 0.01741 0.01617 2.12290 A15 1.69777 -0.00002 0.00000 -0.01339 -0.01284 1.68493 A16 2.02381 0.00001 0.00000 -0.00483 -0.00388 2.01993 A17 1.73600 0.00003 0.00000 0.01717 0.01742 1.75342 A18 1.64240 -0.00001 0.00000 -0.02356 -0.02422 1.61818 A19 1.96919 0.00001 0.00000 0.00215 -0.00155 1.96763 A20 1.92291 0.00000 0.00000 0.00761 0.00888 1.93179 A21 1.88560 0.00000 0.00000 -0.01104 -0.01003 1.87557 A22 1.93662 0.00000 0.00000 -0.00177 -0.00073 1.93590 A23 1.90564 0.00000 0.00000 -0.00147 -0.00036 1.90528 A24 1.83846 0.00000 0.00000 0.00426 0.00372 1.84218 A25 1.96912 -0.00001 0.00000 -0.00236 -0.00596 1.96316 A26 1.88627 0.00000 0.00000 0.01158 0.01271 1.89899 A27 1.92271 0.00000 0.00000 -0.00813 -0.00703 1.91567 A28 1.90547 0.00001 0.00000 0.00223 0.00344 1.90890 A29 1.93683 0.00000 0.00000 0.00105 0.00194 1.93876 A30 1.83801 0.00000 0.00000 -0.00402 -0.00455 1.83347 A31 1.86965 0.00001 0.00000 0.00212 0.00092 1.87057 A32 1.54731 0.00000 0.00000 0.01602 0.01649 1.56381 A33 1.78634 -0.00006 0.00000 -0.03451 -0.03391 1.75242 A34 2.21977 0.00001 0.00000 0.00272 0.00236 2.22212 A35 1.90149 -0.00001 0.00000 0.00101 0.00112 1.90261 A36 2.03163 0.00003 0.00000 0.00290 0.00310 2.03473 A37 1.86697 0.00002 0.00000 -0.00077 -0.00196 1.86501 A38 1.54344 0.00002 0.00000 -0.00677 -0.00627 1.53717 A39 1.78608 -0.00001 0.00000 0.01158 0.01228 1.79836 A40 2.22180 -0.00001 0.00000 0.00222 0.00196 2.22377 A41 1.90222 -0.00004 0.00000 -0.00683 -0.00661 1.89561 A42 2.03269 0.00004 0.00000 0.00369 0.00376 2.03645 A43 1.87319 -0.00010 0.00000 -0.00642 -0.00645 1.86673 A44 1.91165 0.00005 0.00000 0.00422 0.00418 1.91582 A45 1.91806 0.00000 0.00000 -0.00211 -0.00207 1.91599 A46 1.91239 0.00004 0.00000 0.00238 0.00232 1.91471 A47 1.91804 0.00001 0.00000 -0.00107 -0.00101 1.91703 A48 1.92966 0.00001 0.00000 0.00277 0.00277 1.93243 A49 1.84749 0.00006 0.00000 0.00251 0.00187 1.84937 A50 1.84777 0.00009 0.00000 -0.00020 -0.00061 1.84716 D1 2.89395 -0.00002 0.00000 -0.03358 -0.03352 2.86043 D2 0.00002 0.00000 0.00000 -0.01807 -0.01808 -0.01807 D3 0.00076 -0.00001 0.00000 -0.03639 -0.03642 -0.03566 D4 -2.89317 0.00000 0.00000 -0.02088 -0.02097 -2.91415 D5 0.09582 0.00000 0.00000 0.00590 0.00596 0.10178 D6 2.80780 0.00003 0.00000 -0.01288 -0.01236 2.79544 D7 -1.73983 0.00001 0.00000 0.01749 0.01704 -1.72280 D8 2.98805 0.00000 0.00000 0.00822 0.00837 2.99642 D9 -0.58316 0.00002 0.00000 -0.01057 -0.00995 -0.59311 D10 1.15240 0.00001 0.00000 0.01980 0.01944 1.17184 D11 -2.98595 0.00000 0.00000 0.00519 0.00494 -2.98102 D12 0.57945 0.00000 0.00000 -0.01622 -0.01691 0.56254 D13 -1.15173 0.00002 0.00000 0.01611 0.01652 -1.13522 D14 -0.09295 -0.00001 0.00000 -0.00965 -0.00979 -0.10275 D15 -2.81073 -0.00002 0.00000 -0.03106 -0.03164 -2.84237 D16 1.74127 0.00000 0.00000 0.00126 0.00179 1.74306 D17 0.55504 -0.00002 0.00000 0.11431 0.11425 0.66930 D18 2.73008 -0.00001 0.00000 0.11940 0.11897 2.84905 D19 -1.55330 -0.00002 0.00000 0.12235 0.12245 -1.43085 D20 -3.00365 0.00000 0.00000 0.09517 0.09531 -2.90834 D21 -0.82862 0.00001 0.00000 0.10026 0.10003 -0.72859 D22 1.17119 0.00001 0.00000 0.10322 0.10351 1.27470 D23 -1.21154 0.00000 0.00000 0.09555 0.09595 -1.11560 D24 0.96349 0.00000 0.00000 0.10064 0.10066 1.06415 D25 2.96330 0.00000 0.00000 0.10360 0.10415 3.06744 D26 -0.99458 0.00000 0.00000 0.05612 0.05589 -0.93869 D27 3.04225 -0.00001 0.00000 0.04673 0.04681 3.08906 D28 1.00445 -0.00003 0.00000 0.04291 0.04292 1.04737 D29 -3.10913 0.00001 0.00000 0.05649 0.05606 -3.05306 D30 0.92770 0.00000 0.00000 0.04710 0.04698 0.97468 D31 -1.11010 -0.00002 0.00000 0.04329 0.04310 -1.06700 D32 1.12855 0.00001 0.00000 0.04640 0.04530 1.17384 D33 -1.11781 0.00000 0.00000 0.03700 0.03622 -1.08160 D34 3.12757 -0.00002 0.00000 0.03319 0.03233 -3.12328 D35 -0.54656 0.00001 0.00000 0.11959 0.11951 -0.42705 D36 1.56198 0.00001 0.00000 0.12884 0.12877 1.69075 D37 -2.72165 0.00001 0.00000 0.12618 0.12663 -2.59503 D38 3.00652 0.00001 0.00000 0.09885 0.09851 3.10503 D39 -1.16812 0.00001 0.00000 0.10809 0.10777 -1.06036 D40 0.83142 0.00001 0.00000 0.10544 0.10562 0.93705 D41 1.21566 -0.00002 0.00000 0.09251 0.09194 1.30761 D42 -2.95898 -0.00002 0.00000 0.10176 0.10120 -2.85778 D43 -0.95943 -0.00002 0.00000 0.09910 0.09906 -0.86038 D44 0.99803 0.00000 0.00000 0.05898 0.05917 1.05721 D45 -3.03864 -0.00001 0.00000 0.05868 0.05857 -2.98006 D46 -1.00067 0.00004 0.00000 0.06183 0.06194 -0.93874 D47 3.11218 -0.00001 0.00000 0.05536 0.05572 -3.11529 D48 -0.92449 -0.00001 0.00000 0.05507 0.05512 -0.86937 D49 1.11347 0.00003 0.00000 0.05821 0.05848 1.17195 D50 -1.12580 0.00000 0.00000 0.04796 0.04895 -1.07685 D51 1.12072 0.00000 0.00000 0.04767 0.04835 1.16906 D52 -3.12450 0.00005 0.00000 0.05082 0.05171 -3.07280 D53 -0.00508 0.00001 0.00000 -0.15573 -0.15553 -0.16062 D54 -2.10264 0.00001 0.00000 -0.17038 -0.17010 -2.27275 D55 2.16228 0.00000 0.00000 -0.16742 -0.16773 1.99455 D56 -2.17260 0.00000 0.00000 -0.16601 -0.16552 -2.33812 D57 2.01302 0.00000 0.00000 -0.18065 -0.18009 1.83293 D58 -0.00525 0.00000 0.00000 -0.17769 -0.17771 -0.18296 D59 2.09179 0.00000 0.00000 -0.16930 -0.16940 1.92238 D60 -0.00577 0.00000 0.00000 -0.18394 -0.18398 -0.18975 D61 -2.02404 0.00000 0.00000 -0.18098 -0.18160 -2.20564 D62 -0.00201 0.00000 0.00000 -0.06751 -0.06754 -0.06955 D63 -1.77060 -0.00004 0.00000 -0.05883 -0.05840 -1.82900 D64 1.91699 -0.00003 0.00000 -0.05764 -0.05735 1.85964 D65 1.77307 0.00001 0.00000 -0.04297 -0.04342 1.72965 D66 0.00448 -0.00003 0.00000 -0.03429 -0.03428 -0.02980 D67 -2.59111 -0.00002 0.00000 -0.03310 -0.03323 -2.62434 D68 -1.92225 0.00006 0.00000 -0.02929 -0.02957 -1.95182 D69 2.59234 0.00003 0.00000 -0.02060 -0.02043 2.57191 D70 -0.00325 0.00004 0.00000 -0.01941 -0.01938 -0.02263 D71 -2.15676 -0.00001 0.00000 0.01150 0.01218 -2.14458 D72 -0.18117 -0.00004 0.00000 -0.00185 -0.00190 -0.18307 D73 2.47367 0.00001 0.00000 0.01020 0.01010 2.48377 D74 2.15899 -0.00003 0.00000 0.03470 0.03386 2.19285 D75 0.18625 -0.00003 0.00000 0.03278 0.03293 0.21918 D76 -2.47575 0.00000 0.00000 0.03388 0.03403 -2.44172 D77 -0.29681 0.00003 0.00000 -0.03349 -0.03367 -0.33048 D78 -2.37167 0.00002 0.00000 -0.03496 -0.03500 -2.40667 D79 1.78838 -0.00002 0.00000 -0.03976 -0.03981 1.74857 D80 0.29489 0.00000 0.00000 0.02127 0.02140 0.31629 D81 2.36926 0.00003 0.00000 0.02393 0.02394 2.39320 D82 -1.79033 0.00006 0.00000 0.02821 0.02823 -1.76210 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.299450 0.001800 NO RMS Displacement 0.062029 0.001200 NO Predicted change in Energy=-1.240426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753240 0.700760 1.520332 2 1 0 0.250103 1.225743 2.328422 3 6 0 0.810826 -0.709748 1.529529 4 6 0 1.073932 1.363022 0.350746 5 1 0 0.903447 2.436309 0.286518 6 6 0 1.143095 -1.367755 0.358924 7 1 0 1.041593 -2.451505 0.319494 8 1 0 0.366464 -1.262438 2.353167 9 6 0 2.139371 0.795831 -0.564004 10 6 0 2.091383 -0.758884 -0.652854 11 1 0 3.097933 -1.164732 -0.483661 12 1 0 1.817020 -1.088784 -1.664732 13 1 0 2.073960 1.247499 -1.561930 14 1 0 3.115583 1.104426 -0.164352 15 6 0 -0.704104 0.652596 -0.902369 16 6 0 -0.721510 -0.728345 -0.840281 17 1 0 -0.419685 -1.424538 -1.610825 18 1 0 -0.361603 1.267702 -1.723259 19 6 0 -2.574740 0.034554 0.180707 20 8 0 -1.777219 -1.124172 -0.016064 21 8 0 -1.764177 1.155623 -0.144216 22 1 0 -2.886488 0.095788 1.227619 23 1 0 -3.453810 0.001233 -0.487573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087089 0.000000 3 C 1.411713 2.167663 0.000000 4 C 1.381798 2.146798 2.398985 0.000000 5 H 2.134711 2.462052 3.383981 1.088639 0.000000 6 C 2.404082 3.376772 1.383363 2.731666 3.812293 7 H 3.385548 4.264317 2.133344 3.814793 4.889877 8 H 2.167338 2.491023 1.086878 3.376869 4.270845 9 C 2.504966 3.481420 2.900807 1.514475 2.223075 10 C 2.940055 4.027041 2.530817 2.558301 3.535939 11 H 3.604668 4.661793 3.080715 3.344003 4.286775 12 H 3.805093 4.874171 3.370371 3.259707 4.131377 13 H 3.397582 4.296716 3.870845 2.161419 2.490006 14 H 2.929466 3.799949 3.387087 2.121446 2.621210 15 C 2.827659 3.417166 3.172557 2.288322 2.679423 16 C 3.128853 3.847489 2.822127 3.002662 3.731648 17 H 3.961917 4.794817 3.447739 3.721444 4.500747 18 H 3.476374 4.097812 3.983155 2.524152 2.646733 19 C 3.648819 3.743174 3.719592 3.886715 4.228169 20 O 3.477659 3.889569 3.042792 3.801282 4.467051 21 O 3.052050 3.190013 3.593281 2.888402 2.990302 22 H 3.701255 3.510949 3.796072 4.249672 4.552726 23 H 4.713840 4.811260 4.770882 4.801844 5.051188 6 7 8 9 10 6 C 0.000000 7 H 1.089207 0.000000 8 H 2.142721 2.450613 0.000000 9 C 2.554499 3.539898 3.986171 0.000000 10 C 1.514486 2.216413 3.502153 1.557991 0.000000 11 H 2.138354 2.555265 3.939298 2.183827 1.098400 12 H 2.151089 2.528923 4.275253 2.206193 1.099093 13 H 3.375758 4.276467 4.954121 1.097332 2.202792 14 H 3.205652 4.144899 4.415609 1.099064 2.181637 15 C 3.014104 3.765083 3.925811 2.867116 3.141540 16 C 2.307313 2.724498 3.415707 3.253318 2.819295 17 H 2.515038 2.629853 4.044446 3.546074 2.768802 18 H 3.680385 4.469262 4.852725 2.796677 3.357075 19 C 3.977504 4.390628 3.879750 4.832906 4.805941 20 O 2.954350 3.133706 3.198086 4.396171 3.937641 21 O 3.882373 4.593337 4.077202 3.942507 4.334673 22 H 4.374257 4.768984 3.700450 5.381378 5.389419 23 H 4.870547 5.184200 4.925562 5.649859 5.599487 11 12 13 14 15 11 H 0.000000 12 H 1.743970 0.000000 13 H 2.833732 2.352617 0.000000 14 H 2.291581 2.957630 1.748905 0.000000 15 C 4.234794 3.157478 2.916603 3.916481 0.000000 16 C 3.860797 2.693283 3.498484 4.305718 1.382445 17 H 3.702922 2.262408 3.655194 4.581054 2.212981 18 H 4.407008 3.209805 2.440984 3.814140 1.081444 19 C 5.836000 4.894394 5.110620 5.800299 2.248179 20 O 4.897693 3.954480 4.779760 5.378489 2.256992 21 O 5.398091 4.491582 4.092634 4.880070 1.396993 22 H 6.350644 5.647291 5.806381 6.243379 3.099949 23 H 6.654684 5.509582 5.767467 6.669215 2.856084 16 17 18 19 20 16 C 0.000000 17 H 1.081443 0.000000 18 H 2.212100 2.695213 0.000000 19 C 2.249199 3.159557 3.169182 0.000000 20 O 1.396615 2.115745 3.261831 1.420354 0.000000 21 O 2.262962 3.258195 2.114983 1.421049 2.283431 22 H 3.105243 4.056263 4.056612 1.094058 2.065316 23 H 2.849939 3.535595 3.562669 1.104749 2.073599 21 22 23 21 O 0.000000 22 H 2.065129 0.000000 23 H 2.074938 1.809055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768030 -0.654482 1.483567 2 1 0 -0.280869 -1.148335 2.320553 3 6 0 -0.835001 0.755080 1.443790 4 6 0 -1.056466 -1.357982 0.329764 5 1 0 -0.877515 -2.431545 0.305835 6 6 0 -1.143582 1.370951 0.244135 7 1 0 -1.048228 2.453478 0.170553 8 1 0 -0.413984 1.338356 2.258553 9 6 0 -2.103493 -0.829637 -0.628474 10 6 0 -2.063526 0.721525 -0.768593 11 1 0 -3.076440 1.125459 -0.636973 12 1 0 -1.767303 1.019248 -1.784279 13 1 0 -2.011401 -1.314079 -1.608767 14 1 0 -3.086913 -1.131761 -0.241762 15 6 0 0.746239 -0.677069 -0.904347 16 6 0 0.753171 0.705268 -0.888510 17 1 0 0.465252 1.372962 -1.689015 18 1 0 0.427393 -1.321888 -1.711854 19 6 0 2.586494 -0.009342 0.201055 20 8 0 1.786357 1.136261 -0.053462 21 8 0 1.791214 -1.146586 -0.104864 22 1 0 2.873618 -0.033098 1.256497 23 1 0 3.480991 0.007938 -0.447056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9577700 1.0028217 0.9310337 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.7215895307 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.012255 -0.001851 -0.003056 Ang= 1.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490298586 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464251 -0.000571235 0.000756992 2 1 0.000154242 -0.000050015 0.000073387 3 6 0.000034609 0.000123881 -0.000749735 4 6 0.000426810 0.000524397 -0.000559635 5 1 0.000165522 0.000062595 0.000002259 6 6 0.000193729 -0.000283002 0.000568780 7 1 -0.000360520 0.000065179 -0.000229383 8 1 0.000234830 -0.000047235 0.000207843 9 6 0.000400204 -0.000849910 -0.000065878 10 6 0.000015816 0.000949298 -0.000022551 11 1 0.000152973 0.000323419 0.000524150 12 1 0.000372398 0.000104761 -0.000128560 13 1 -0.000330183 -0.000126246 -0.000173153 14 1 0.000158840 -0.000226334 -0.000302758 15 6 -0.000900659 0.000935859 0.002223115 16 6 -0.003522828 -0.000674338 0.001712489 17 1 0.000054667 -0.000166752 0.000339698 18 1 -0.000571276 0.000054738 -0.000035546 19 6 0.002051560 0.000295527 -0.002067974 20 8 0.001490207 -0.000772793 -0.001078026 21 8 -0.000042209 0.000366783 -0.000971307 22 1 0.000495843 -0.000211213 -0.000388021 23 1 -0.000210324 0.000172636 0.000363815 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522828 RMS 0.000790523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003036684 RMS 0.000452925 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00069 0.00242 0.00407 0.00479 Eigenvalues --- 0.01344 0.01449 0.01500 0.01607 0.02305 Eigenvalues --- 0.02371 0.02528 0.02845 0.03215 0.03497 Eigenvalues --- 0.03603 0.04078 0.04362 0.04643 0.05186 Eigenvalues --- 0.05188 0.05473 0.07196 0.07203 0.07503 Eigenvalues --- 0.07547 0.07945 0.08523 0.09174 0.09429 Eigenvalues --- 0.09581 0.10150 0.10658 0.10960 0.11798 Eigenvalues --- 0.11860 0.12618 0.14545 0.18527 0.18971 Eigenvalues --- 0.23062 0.25501 0.25738 0.25825 0.28627 Eigenvalues --- 0.29071 0.29881 0.30408 0.31505 0.31908 Eigenvalues --- 0.31953 0.32755 0.33975 0.35270 0.35270 Eigenvalues --- 0.35972 0.36064 0.37438 0.38792 0.39120 Eigenvalues --- 0.41502 0.41560 0.43833 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D73 1 0.56262 0.56163 0.17440 -0.17436 0.15672 D76 R17 D12 D9 D63 1 -0.15617 -0.12342 -0.11935 0.11559 0.11412 RFO step: Lambda0=6.616737002D-07 Lambda=-4.41333047D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03940836 RMS(Int)= 0.00098192 Iteration 2 RMS(Cart)= 0.00121764 RMS(Int)= 0.00025961 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00025961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05430 -0.00004 0.00000 -0.00011 -0.00011 2.05419 R2 2.66775 -0.00011 0.00000 -0.00055 -0.00056 2.66719 R3 2.61122 0.00085 0.00000 0.00284 0.00282 2.61404 R4 2.61418 -0.00037 0.00000 -0.00146 -0.00147 2.61271 R5 2.05390 0.00009 0.00000 0.00043 0.00043 2.05433 R6 2.05723 0.00003 0.00000 0.00041 0.00041 2.05764 R7 2.86194 0.00034 0.00000 0.00083 0.00087 2.86281 R8 4.32430 0.00044 0.00000 0.00274 0.00275 4.32705 R9 2.05830 -0.00002 0.00000 -0.00044 -0.00044 2.05786 R10 2.86196 0.00037 0.00000 0.00018 0.00020 2.86216 R11 4.36019 0.00044 0.00000 0.00718 0.00713 4.36732 R12 2.94418 -0.00118 0.00000 -0.00185 -0.00177 2.94241 R13 2.07366 0.00012 0.00000 0.00131 0.00131 2.07497 R14 2.07693 -0.00003 0.00000 -0.00057 -0.00057 2.07637 R15 2.07567 0.00010 0.00000 0.00059 0.00059 2.07627 R16 2.07699 -0.00001 0.00000 -0.00093 -0.00093 2.07606 R17 2.61244 0.00123 0.00000 0.00249 0.00230 2.61474 R18 2.04363 -0.00012 0.00000 0.00023 0.00023 2.04386 R19 2.63993 -0.00200 0.00000 -0.00538 -0.00540 2.63453 R20 2.04363 -0.00012 0.00000 -0.00035 -0.00035 2.04328 R21 2.63922 -0.00304 0.00000 -0.00938 -0.00944 2.62978 R22 2.68408 -0.00035 0.00000 0.00105 0.00115 2.68523 R23 2.68539 -0.00089 0.00000 -0.00231 -0.00218 2.68321 R24 2.06747 -0.00053 0.00000 -0.00101 -0.00101 2.06646 R25 2.08767 -0.00006 0.00000 -0.00036 -0.00036 2.08731 A1 2.09042 0.00005 0.00000 -0.00016 0.00000 2.09042 A2 2.10035 0.00018 0.00000 -0.00202 -0.00186 2.09849 A3 2.06566 -0.00020 0.00000 0.00176 0.00144 2.06710 A4 2.07092 0.00018 0.00000 0.00026 -0.00007 2.07085 A5 2.09017 -0.00009 0.00000 -0.00039 -0.00025 2.08992 A6 2.09160 -0.00003 0.00000 0.00311 0.00323 2.09483 A7 2.07843 0.00017 0.00000 -0.00117 -0.00115 2.07728 A8 2.08865 -0.00018 0.00000 0.01030 0.00986 2.09851 A9 1.70559 -0.00010 0.00000 -0.00186 -0.00163 1.70396 A10 2.03060 -0.00003 0.00000 -0.00545 -0.00505 2.02555 A11 1.72348 -0.00006 0.00000 0.00783 0.00788 1.73136 A12 1.67056 0.00026 0.00000 -0.01437 -0.01462 1.65593 A13 2.07319 0.00013 0.00000 0.00351 0.00350 2.07669 A14 2.12290 -0.00021 0.00000 -0.01001 -0.01045 2.11245 A15 1.68493 0.00003 0.00000 0.00547 0.00572 1.69065 A16 2.01993 0.00006 0.00000 0.00236 0.00278 2.02271 A17 1.75342 -0.00024 0.00000 -0.01145 -0.01134 1.74208 A18 1.61818 0.00026 0.00000 0.01582 0.01548 1.63367 A19 1.96763 0.00002 0.00000 0.00319 0.00171 1.96934 A20 1.93179 0.00004 0.00000 -0.00658 -0.00606 1.92573 A21 1.87557 0.00017 0.00000 0.00630 0.00670 1.88227 A22 1.93590 -0.00006 0.00000 -0.00029 0.00011 1.93601 A23 1.90528 -0.00022 0.00000 -0.00109 -0.00064 1.90464 A24 1.84218 0.00006 0.00000 -0.00154 -0.00176 1.84042 A25 1.96316 0.00035 0.00000 0.00690 0.00541 1.96857 A26 1.89899 -0.00007 0.00000 -0.00960 -0.00912 1.88987 A27 1.91567 0.00006 0.00000 0.00452 0.00496 1.92063 A28 1.90890 -0.00025 0.00000 -0.00380 -0.00331 1.90559 A29 1.93876 -0.00026 0.00000 -0.00215 -0.00178 1.93698 A30 1.83347 0.00015 0.00000 0.00360 0.00338 1.83685 A31 1.87057 -0.00011 0.00000 0.00318 0.00272 1.87330 A32 1.56381 0.00002 0.00000 -0.00682 -0.00661 1.55719 A33 1.75242 0.00041 0.00000 0.02348 0.02369 1.77611 A34 2.22212 -0.00007 0.00000 -0.00414 -0.00432 2.21780 A35 1.90261 0.00028 0.00000 -0.00149 -0.00149 1.90112 A36 2.03473 -0.00038 0.00000 -0.00346 -0.00346 2.03127 A37 1.86501 -0.00022 0.00000 -0.00125 -0.00171 1.86330 A38 1.53717 -0.00006 0.00000 -0.00037 -0.00018 1.53699 A39 1.79836 0.00009 0.00000 -0.00749 -0.00724 1.79112 A40 2.22377 -0.00004 0.00000 0.00021 0.00005 2.22382 A41 1.89561 0.00058 0.00000 0.00563 0.00577 1.90138 A42 2.03645 -0.00047 0.00000 -0.00161 -0.00161 2.03484 A43 1.86673 0.00173 0.00000 0.00555 0.00553 1.87226 A44 1.91582 -0.00088 0.00000 -0.00495 -0.00496 1.91086 A45 1.91599 0.00002 0.00000 0.00204 0.00205 1.91805 A46 1.91471 -0.00064 0.00000 -0.00135 -0.00136 1.91335 A47 1.91703 -0.00018 0.00000 0.00104 0.00105 1.91808 A48 1.93243 -0.00001 0.00000 -0.00210 -0.00210 1.93033 A49 1.84937 -0.00129 0.00000 -0.00260 -0.00284 1.84653 A50 1.84716 -0.00140 0.00000 -0.00014 -0.00028 1.84688 D1 2.86043 0.00018 0.00000 0.02337 0.02338 2.88381 D2 -0.01807 -0.00004 0.00000 0.01031 0.01030 -0.00776 D3 -0.03566 0.00002 0.00000 0.02558 0.02554 -0.01011 D4 -2.91415 -0.00019 0.00000 0.01252 0.01246 -2.90169 D5 0.10178 -0.00003 0.00000 -0.00214 -0.00211 0.09967 D6 2.79544 -0.00014 0.00000 0.00557 0.00576 2.80120 D7 -1.72280 0.00005 0.00000 -0.00991 -0.01008 -1.73287 D8 2.99642 0.00011 0.00000 -0.00409 -0.00401 2.99241 D9 -0.59311 -0.00001 0.00000 0.00362 0.00386 -0.58925 D10 1.17184 0.00019 0.00000 -0.01186 -0.01197 1.15987 D11 -2.98102 -0.00004 0.00000 -0.00170 -0.00181 -2.98282 D12 0.56254 0.00002 0.00000 0.00949 0.00918 0.57172 D13 -1.13522 -0.00027 0.00000 -0.01088 -0.01070 -1.14592 D14 -0.10275 0.00016 0.00000 0.01083 0.01077 -0.09197 D15 -2.84237 0.00023 0.00000 0.02202 0.02176 -2.82061 D16 1.74306 -0.00006 0.00000 0.00165 0.00187 1.74493 D17 0.66930 -0.00007 0.00000 -0.07128 -0.07125 0.59804 D18 2.84905 -0.00010 0.00000 -0.07437 -0.07451 2.77454 D19 -1.43085 0.00008 0.00000 -0.07609 -0.07602 -1.50687 D20 -2.90834 -0.00013 0.00000 -0.06286 -0.06278 -2.97112 D21 -0.72859 -0.00016 0.00000 -0.06594 -0.06603 -0.79462 D22 1.27470 0.00002 0.00000 -0.06766 -0.06755 1.20715 D23 -1.11560 -0.00007 0.00000 -0.06274 -0.06257 -1.17817 D24 1.06415 -0.00010 0.00000 -0.06583 -0.06583 0.99832 D25 3.06744 0.00009 0.00000 -0.06755 -0.06735 3.00010 D26 -0.93869 -0.00006 0.00000 -0.03363 -0.03378 -0.97246 D27 3.08906 0.00003 0.00000 -0.02727 -0.02720 3.06186 D28 1.04737 0.00038 0.00000 -0.02436 -0.02433 1.02305 D29 -3.05306 -0.00019 0.00000 -0.03389 -0.03413 -3.08720 D30 0.97468 -0.00010 0.00000 -0.02753 -0.02755 0.94713 D31 -1.06700 0.00025 0.00000 -0.02463 -0.02468 -1.09168 D32 1.17384 -0.00022 0.00000 -0.02654 -0.02709 1.14675 D33 -1.08160 -0.00012 0.00000 -0.02018 -0.02051 -1.10211 D34 -3.12328 0.00023 0.00000 -0.01728 -0.01764 -3.14092 D35 -0.42705 -0.00016 0.00000 -0.07523 -0.07522 -0.50227 D36 1.69075 -0.00029 0.00000 -0.08218 -0.08220 1.60855 D37 -2.59503 -0.00012 0.00000 -0.08074 -0.08055 -2.67558 D38 3.10503 -0.00012 0.00000 -0.06472 -0.06483 3.04019 D39 -1.06036 -0.00024 0.00000 -0.07167 -0.07181 -1.13217 D40 0.93705 -0.00008 0.00000 -0.07022 -0.07016 0.86688 D41 1.30761 0.00001 0.00000 -0.06025 -0.06043 1.24717 D42 -2.85778 -0.00012 0.00000 -0.06720 -0.06741 -2.92519 D43 -0.86038 0.00005 0.00000 -0.06576 -0.06576 -0.92614 D44 1.05721 0.00012 0.00000 -0.03617 -0.03602 1.02119 D45 -2.98006 0.00001 0.00000 -0.03634 -0.03637 -3.01643 D46 -0.93874 -0.00048 0.00000 -0.03868 -0.03863 -0.97737 D47 -3.11529 0.00020 0.00000 -0.03375 -0.03354 3.13436 D48 -0.86937 0.00009 0.00000 -0.03391 -0.03388 -0.90326 D49 1.17195 -0.00040 0.00000 -0.03626 -0.03615 1.13581 D50 -1.07685 0.00028 0.00000 -0.02934 -0.02887 -1.10572 D51 1.16906 0.00018 0.00000 -0.02950 -0.02922 1.13985 D52 -3.07280 -0.00031 0.00000 -0.03185 -0.03148 -3.10428 D53 -0.16062 0.00009 0.00000 0.09815 0.09823 -0.06238 D54 -2.27275 0.00012 0.00000 0.10841 0.10853 -2.16422 D55 1.99455 0.00023 0.00000 0.10753 0.10740 2.10195 D56 -2.33812 0.00007 0.00000 0.10467 0.10487 -2.23326 D57 1.83293 0.00009 0.00000 0.11492 0.11516 1.94809 D58 -0.18296 0.00021 0.00000 0.11404 0.11404 -0.06892 D59 1.92238 0.00017 0.00000 0.10735 0.10731 2.02969 D60 -0.18975 0.00019 0.00000 0.11761 0.11761 -0.07214 D61 -2.20564 0.00031 0.00000 0.11672 0.11648 -2.08916 D62 -0.06955 0.00009 0.00000 0.04113 0.04113 -0.02842 D63 -1.82900 0.00038 0.00000 0.04258 0.04277 -1.78623 D64 1.85964 0.00035 0.00000 0.03447 0.03459 1.89424 D65 1.72965 -0.00001 0.00000 0.03259 0.03240 1.76205 D66 -0.02980 0.00027 0.00000 0.03404 0.03404 0.00424 D67 -2.62434 0.00024 0.00000 0.02593 0.02586 -2.59848 D68 -1.95182 -0.00045 0.00000 0.01345 0.01334 -1.93848 D69 2.57191 -0.00016 0.00000 0.01490 0.01499 2.58689 D70 -0.02263 -0.00020 0.00000 0.00680 0.00681 -0.01582 D71 -2.14458 -0.00004 0.00000 -0.00829 -0.00805 -2.15263 D72 -0.18307 0.00011 0.00000 0.00526 0.00523 -0.17784 D73 2.48377 -0.00019 0.00000 -0.01188 -0.01192 2.47185 D74 2.19285 0.00013 0.00000 -0.01926 -0.01956 2.17329 D75 0.21918 0.00011 0.00000 -0.01658 -0.01652 0.20266 D76 -2.44172 -0.00003 0.00000 -0.02403 -0.02396 -2.46568 D77 -0.33048 -0.00041 0.00000 0.01931 0.01925 -0.31123 D78 -2.40667 -0.00018 0.00000 0.02042 0.02041 -2.38626 D79 1.74857 0.00039 0.00000 0.02491 0.02490 1.77347 D80 0.31629 0.00026 0.00000 -0.01468 -0.01463 0.30166 D81 2.39320 -0.00014 0.00000 -0.01812 -0.01811 2.37509 D82 -1.76210 -0.00067 0.00000 -0.02093 -0.02092 -1.78302 Item Value Threshold Converged? Maximum Force 0.003037 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.194301 0.001800 NO RMS Displacement 0.039376 0.001200 NO Predicted change in Energy=-2.711931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772681 0.701924 1.526596 2 1 0 0.293046 1.235385 2.343303 3 6 0 0.796461 -0.709287 1.529527 4 6 0 1.091255 1.363648 0.354364 5 1 0 0.941235 2.440658 0.298255 6 6 0 1.124638 -1.369197 0.359755 7 1 0 1.000622 -2.449987 0.310962 8 1 0 0.341209 -1.254664 2.352393 9 6 0 2.123534 0.785417 -0.591721 10 6 0 2.108287 -0.771217 -0.624542 11 1 0 3.111457 -1.147292 -0.380842 12 1 0 1.899302 -1.141274 -1.637611 13 1 0 1.991961 1.200223 -1.599832 14 1 0 3.113384 1.128886 -0.260798 15 6 0 -0.710690 0.678193 -0.881036 16 6 0 -0.722847 -0.705250 -0.859712 17 1 0 -0.401321 -1.377219 -1.643420 18 1 0 -0.379454 1.314883 -1.690168 19 6 0 -2.578084 0.016608 0.174440 20 8 0 -1.781838 -1.135489 -0.065965 21 8 0 -1.776081 1.151602 -0.116553 22 1 0 -2.878971 0.039192 1.225509 23 1 0 -3.465173 0.004440 -0.483565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087033 0.000000 3 C 1.411415 2.167351 0.000000 4 C 1.383292 2.146967 2.401036 0.000000 5 H 2.135516 2.460702 3.385136 1.088854 0.000000 6 C 2.403109 3.377848 1.382587 2.733054 3.814763 7 H 3.385892 4.267674 2.134624 3.814958 4.891021 8 H 2.167105 2.490532 1.087106 3.377906 4.270236 9 C 2.513770 3.488197 2.914610 1.514934 2.220295 10 C 2.929400 4.016174 2.522843 2.559347 3.539732 11 H 3.539463 4.587108 3.033243 3.305535 4.247873 12 H 3.831300 4.906755 3.381366 3.300839 4.182787 13 H 3.392565 4.293700 3.855948 2.157975 2.499087 14 H 2.975897 3.840181 3.457206 2.126627 2.598368 15 C 2.828011 3.422618 3.163452 2.289775 2.688097 16 C 3.148207 3.880388 2.831392 3.007538 3.742565 17 H 3.968642 4.816826 3.456648 3.705574 4.488735 18 H 3.471413 4.089923 3.980764 2.519023 2.639207 19 C 3.677718 3.799050 3.708199 3.912920 4.275156 20 O 3.526741 3.966203 3.061841 3.831061 4.509613 21 O 3.065670 3.215463 3.576376 2.913476 3.036039 22 H 3.723497 3.569599 3.763170 4.275018 4.606606 23 H 4.742007 4.861134 4.766915 4.828106 5.095373 6 7 8 9 10 6 C 0.000000 7 H 1.088975 0.000000 8 H 2.144175 2.455822 0.000000 9 C 2.558409 3.541695 4.000802 0.000000 10 C 1.514591 2.218188 3.495487 1.557054 0.000000 11 H 2.131942 2.575118 3.893120 2.180786 1.098714 12 H 2.154420 2.513422 4.284932 2.203702 1.098602 13 H 3.345766 4.237678 4.936754 1.098027 2.202566 14 H 3.252786 4.195117 4.493888 1.098765 2.180119 15 C 3.016588 3.759649 3.911201 2.850969 3.180128 16 C 2.311088 2.717522 3.428074 3.224250 2.841650 17 H 2.518200 2.633606 4.066066 3.486826 2.775515 18 H 3.697130 4.481448 4.843989 2.784218 3.417050 19 C 3.957897 4.348547 3.857704 4.825275 4.818829 20 O 2.946771 3.100332 3.220246 4.383859 3.946869 21 O 3.872398 4.567744 4.045828 3.945487 4.363897 22 H 4.331510 4.699324 3.648765 5.374405 5.380724 23 H 4.864611 5.157403 4.910860 5.644047 5.628941 11 12 13 14 15 11 H 0.000000 12 H 1.746089 0.000000 13 H 2.872288 2.343635 0.000000 14 H 2.279342 2.919459 1.748053 0.000000 15 C 4.265138 3.270310 2.844909 3.900175 0.000000 16 C 3.889294 2.769640 3.398351 4.294114 1.383661 17 H 3.739864 2.312697 3.517515 4.532699 2.213969 18 H 4.468009 3.350851 2.375904 3.778573 1.081567 19 C 5.833856 4.967011 5.043243 5.815445 2.244746 20 O 4.903430 4.002611 4.695727 5.397087 2.258570 21 O 5.407661 4.591224 4.049768 4.891645 1.394133 22 H 6.314534 5.694107 5.749480 6.269359 3.089870 23 H 6.677507 5.605540 5.697040 6.677680 2.863407 16 17 18 19 20 16 C 0.000000 17 H 1.081259 0.000000 18 H 2.210998 2.692597 0.000000 19 C 2.243313 3.160010 3.161685 0.000000 20 O 1.391618 2.110124 3.257152 1.420961 0.000000 21 O 2.260417 3.258255 2.110330 1.419894 2.287658 22 H 3.090504 4.046693 4.046745 1.093522 2.061912 23 H 2.857534 3.555480 3.562978 1.104557 2.075439 21 22 23 21 O 0.000000 22 H 2.062754 0.000000 23 H 2.074539 1.807146 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796373 -0.678792 1.477041 2 1 0 -0.337061 -1.195590 2.315845 3 6 0 -0.826437 0.732123 1.454544 4 6 0 -1.079639 -1.362392 0.308304 5 1 0 -0.923392 -2.439471 0.275250 6 6 0 -1.125187 1.369936 0.264800 7 1 0 -1.004633 2.450304 0.200463 8 1 0 -0.396415 1.293974 2.279895 9 6 0 -2.088016 -0.805784 -0.675764 10 6 0 -2.078724 0.750097 -0.735477 11 1 0 -3.089869 1.125460 -0.526044 12 1 0 -1.843559 1.103459 -1.748768 13 1 0 -1.926916 -1.237449 -1.672446 14 1 0 -3.085080 -1.148263 -0.366158 15 6 0 0.752599 -0.689781 -0.889013 16 6 0 0.758074 0.693866 -0.891653 17 1 0 0.455291 1.350498 -1.695567 18 1 0 0.446570 -1.342086 -1.695630 19 6 0 2.587297 -0.000791 0.205546 20 8 0 1.792908 1.143039 -0.076813 21 8 0 1.798613 -1.144587 -0.087381 22 1 0 2.859231 -0.003585 1.264713 23 1 0 3.492103 0.004238 -0.427973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546309 0.9996794 0.9278558 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2609328836 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005770 0.001333 0.001292 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490558039 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 -0.000012061 -0.000006565 -0.000109400 2 1 0.000020402 0.000005726 0.000011426 3 6 0.000062072 0.000011188 0.000064915 4 6 0.000018493 -0.000141317 0.000090548 5 1 0.000031512 0.000002567 0.000000670 6 6 -0.000063989 0.000123427 -0.000065700 7 1 -0.000038529 0.000006278 -0.000018601 8 1 0.000018101 0.000000032 0.000004766 9 6 -0.000011587 0.000134117 0.000068013 10 6 0.000001311 -0.000170380 -0.000013085 11 1 -0.000029431 -0.000002408 0.000060937 12 1 0.000091337 -0.000085231 -0.000002048 13 1 -0.000098389 -0.000007978 0.000016150 14 1 0.000004853 0.000096012 -0.000110874 15 6 -0.000062774 -0.000067145 0.000001477 16 6 0.000243165 0.000110452 0.000039959 17 1 0.000022950 0.000005515 -0.000006230 18 1 -0.000024808 0.000022666 0.000003661 19 6 0.000018223 -0.000107356 0.000057232 20 8 -0.000259358 -0.000009392 -0.000084716 21 8 0.000076351 0.000086084 -0.000012824 22 1 -0.000010493 0.000027090 0.000001128 23 1 0.000002650 -0.000033382 0.000002594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259358 RMS 0.000073044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146449 RMS 0.000033875 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00058 0.00125 0.00258 0.00422 Eigenvalues --- 0.01344 0.01450 0.01499 0.01607 0.02304 Eigenvalues --- 0.02371 0.02528 0.02845 0.03214 0.03497 Eigenvalues --- 0.03607 0.04079 0.04363 0.04644 0.05188 Eigenvalues --- 0.05189 0.05474 0.07196 0.07199 0.07503 Eigenvalues --- 0.07545 0.07942 0.08524 0.09182 0.09434 Eigenvalues --- 0.09584 0.10111 0.10657 0.10958 0.11803 Eigenvalues --- 0.11867 0.12627 0.14562 0.18588 0.18974 Eigenvalues --- 0.23102 0.25514 0.25751 0.25882 0.28657 Eigenvalues --- 0.29129 0.29884 0.30412 0.31509 0.31909 Eigenvalues --- 0.31955 0.32745 0.33970 0.35270 0.35271 Eigenvalues --- 0.35972 0.36063 0.37440 0.38792 0.39120 Eigenvalues --- 0.41529 0.41570 0.43837 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D73 1 0.56234 0.56159 -0.17477 0.17474 0.15488 D76 R17 D12 D9 D35 1 -0.15405 -0.12364 -0.11856 0.11648 0.11317 RFO step: Lambda0=1.652114676D-08 Lambda=-5.83740673D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02433568 RMS(Int)= 0.00034470 Iteration 2 RMS(Cart)= 0.00042772 RMS(Int)= 0.00009806 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05419 0.00000 0.00000 0.00015 0.00015 2.05435 R2 2.66719 -0.00003 0.00000 -0.00010 -0.00002 2.66717 R3 2.61404 -0.00008 0.00000 -0.00228 -0.00224 2.61181 R4 2.61271 0.00001 0.00000 0.00079 0.00083 2.61354 R5 2.05433 0.00000 0.00000 -0.00015 -0.00015 2.05419 R6 2.05764 0.00000 0.00000 0.00009 0.00009 2.05773 R7 2.86281 -0.00007 0.00000 -0.00113 -0.00116 2.86165 R8 4.32705 -0.00001 0.00000 0.03361 0.03359 4.36064 R9 2.05786 0.00000 0.00000 0.00001 0.00001 2.05787 R10 2.86216 -0.00005 0.00000 0.00030 0.00028 2.86244 R11 4.36732 0.00000 0.00000 -0.02961 -0.02961 4.33772 R12 2.94241 0.00015 0.00000 0.00217 0.00211 2.94452 R13 2.07497 -0.00001 0.00000 0.00050 0.00050 2.07547 R14 2.07637 0.00000 0.00000 0.00003 0.00003 2.07640 R15 2.07627 -0.00001 0.00000 -0.00016 -0.00016 2.07611 R16 2.07606 0.00001 0.00000 -0.00042 -0.00042 2.07564 R17 2.61474 -0.00004 0.00000 -0.00082 -0.00092 2.61382 R18 2.04386 0.00000 0.00000 -0.00053 -0.00053 2.04333 R19 2.63453 0.00000 0.00000 -0.00392 -0.00394 2.63059 R20 2.04328 0.00001 0.00000 0.00052 0.00052 2.04380 R21 2.62978 0.00014 0.00000 0.00456 0.00455 2.63433 R22 2.68523 -0.00008 0.00000 -0.00243 -0.00238 2.68285 R23 2.68321 0.00007 0.00000 0.00261 0.00266 2.68587 R24 2.06646 0.00000 0.00000 -0.00006 -0.00006 2.06640 R25 2.08731 0.00000 0.00000 0.00008 0.00008 2.08739 A1 2.09042 -0.00001 0.00000 -0.00030 -0.00025 2.09017 A2 2.09849 -0.00001 0.00000 -0.00185 -0.00180 2.09669 A3 2.06710 0.00002 0.00000 0.00250 0.00240 2.06950 A4 2.07085 -0.00002 0.00000 -0.00265 -0.00276 2.06810 A5 2.08992 0.00001 0.00000 0.00060 0.00065 2.09057 A6 2.09483 0.00001 0.00000 0.00201 0.00207 2.09689 A7 2.07728 0.00000 0.00000 0.00012 0.00012 2.07740 A8 2.09851 0.00003 0.00000 0.00860 0.00837 2.10688 A9 1.70396 0.00004 0.00000 -0.00701 -0.00694 1.69702 A10 2.02555 -0.00003 0.00000 -0.00164 -0.00157 2.02398 A11 1.73136 -0.00001 0.00000 0.00422 0.00426 1.73561 A12 1.65593 -0.00003 0.00000 -0.01358 -0.01362 1.64231 A13 2.07669 0.00000 0.00000 -0.00039 -0.00037 2.07632 A14 2.11245 0.00003 0.00000 -0.00596 -0.00622 2.10623 A15 1.69065 0.00004 0.00000 0.01114 0.01119 1.70184 A16 2.02271 -0.00003 0.00000 -0.00006 0.00003 2.02274 A17 1.74208 0.00000 0.00000 -0.00588 -0.00585 1.73623 A18 1.63367 -0.00002 0.00000 0.01030 0.01026 1.64393 A19 1.96934 -0.00001 0.00000 0.00026 -0.00028 1.96906 A20 1.92573 -0.00002 0.00000 -0.00307 -0.00290 1.92282 A21 1.88227 -0.00001 0.00000 0.00327 0.00343 1.88569 A22 1.93601 0.00002 0.00000 0.00070 0.00085 1.93685 A23 1.90464 0.00004 0.00000 0.00139 0.00156 1.90621 A24 1.84042 -0.00002 0.00000 -0.00259 -0.00267 1.83775 A25 1.96857 -0.00005 0.00000 0.00054 0.00001 1.96858 A26 1.88987 0.00001 0.00000 -0.00359 -0.00344 1.88643 A27 1.92063 -0.00001 0.00000 0.00125 0.00143 1.92206 A28 1.90559 0.00003 0.00000 0.00063 0.00081 1.90640 A29 1.93698 0.00005 0.00000 -0.00004 0.00010 1.93708 A30 1.83685 -0.00003 0.00000 0.00114 0.00106 1.83791 A31 1.87330 -0.00001 0.00000 -0.00794 -0.00815 1.86515 A32 1.55719 -0.00002 0.00000 -0.01588 -0.01576 1.54143 A33 1.77611 0.00002 0.00000 0.00752 0.00765 1.78377 A34 2.21780 0.00002 0.00000 0.00551 0.00536 2.22317 A35 1.90112 0.00002 0.00000 0.00168 0.00165 1.90277 A36 2.03127 -0.00003 0.00000 0.00277 0.00276 2.03403 A37 1.86330 0.00000 0.00000 0.00825 0.00804 1.87135 A38 1.53699 -0.00001 0.00000 0.01113 0.01123 1.54822 A39 1.79112 0.00006 0.00000 -0.00367 -0.00354 1.78758 A40 2.22382 0.00002 0.00000 -0.00453 -0.00463 2.21919 A41 1.90138 -0.00003 0.00000 -0.00117 -0.00121 1.90016 A42 2.03484 -0.00001 0.00000 -0.00330 -0.00332 2.03151 A43 1.87226 -0.00001 0.00000 -0.00001 -0.00001 1.87225 A44 1.91086 0.00003 0.00000 0.00297 0.00297 1.91382 A45 1.91805 -0.00003 0.00000 -0.00042 -0.00041 1.91764 A46 1.91335 0.00000 0.00000 -0.00239 -0.00240 1.91095 A47 1.91808 0.00001 0.00000 0.00004 0.00005 1.91813 A48 1.93033 0.00000 0.00000 -0.00017 -0.00018 1.93015 A49 1.84653 0.00002 0.00000 0.00030 0.00021 1.84674 A50 1.84688 0.00001 0.00000 -0.00149 -0.00160 1.84528 D1 2.88381 0.00000 0.00000 0.00745 0.00747 2.89128 D2 -0.00776 0.00001 0.00000 0.00735 0.00735 -0.00041 D3 -0.01011 0.00000 0.00000 0.00615 0.00616 -0.00395 D4 -2.90169 0.00001 0.00000 0.00604 0.00604 -2.89565 D5 0.09967 0.00000 0.00000 -0.00832 -0.00831 0.09136 D6 2.80120 -0.00001 0.00000 0.00925 0.00935 2.81054 D7 -1.73287 -0.00002 0.00000 -0.00905 -0.00913 -1.74200 D8 2.99241 0.00000 0.00000 -0.00678 -0.00677 2.98565 D9 -0.58925 -0.00001 0.00000 0.01079 0.01089 -0.57836 D10 1.15987 -0.00002 0.00000 -0.00751 -0.00758 1.15229 D11 -2.98282 0.00001 0.00000 -0.00548 -0.00552 -2.98834 D12 0.57172 0.00003 0.00000 0.01218 0.01209 0.58381 D13 -1.14592 0.00003 0.00000 -0.00575 -0.00569 -1.15161 D14 -0.09197 0.00000 0.00000 -0.00559 -0.00561 -0.09758 D15 -2.82061 0.00002 0.00000 0.01207 0.01200 -2.80861 D16 1.74493 0.00002 0.00000 -0.00586 -0.00578 1.73915 D17 0.59804 -0.00001 0.00000 -0.04771 -0.04772 0.55032 D18 2.77454 -0.00001 0.00000 -0.04895 -0.04905 2.72549 D19 -1.50687 -0.00004 0.00000 -0.05182 -0.05184 -1.55871 D20 -2.97112 -0.00001 0.00000 -0.03031 -0.03027 -3.00139 D21 -0.79462 -0.00001 0.00000 -0.03155 -0.03159 -0.82621 D22 1.20715 -0.00004 0.00000 -0.03443 -0.03439 1.17276 D23 -1.17817 -0.00005 0.00000 -0.03293 -0.03281 -1.21099 D24 0.99832 -0.00005 0.00000 -0.03418 -0.03414 0.96419 D25 3.00010 -0.00008 0.00000 -0.03705 -0.03693 2.96317 D26 -0.97246 0.00000 0.00000 -0.02444 -0.02436 -0.99682 D27 3.06186 -0.00001 0.00000 -0.02231 -0.02236 3.03950 D28 1.02305 0.00002 0.00000 -0.02223 -0.02225 1.00080 D29 -3.08720 -0.00001 0.00000 -0.02374 -0.02368 -3.11088 D30 0.94713 -0.00002 0.00000 -0.02161 -0.02168 0.92545 D31 -1.09168 0.00001 0.00000 -0.02153 -0.02157 -1.11325 D32 1.14675 0.00003 0.00000 -0.01974 -0.01974 1.12701 D33 -1.10211 0.00002 0.00000 -0.01761 -0.01773 -1.11984 D34 -3.14092 0.00006 0.00000 -0.01753 -0.01762 3.12464 D35 -0.50227 -0.00004 0.00000 -0.04850 -0.04850 -0.55077 D36 1.60855 -0.00003 0.00000 -0.04983 -0.04984 1.55871 D37 -2.67558 -0.00006 0.00000 -0.04980 -0.04972 -2.72531 D38 3.04019 -0.00002 0.00000 -0.03133 -0.03138 3.00881 D39 -1.13217 -0.00001 0.00000 -0.03267 -0.03272 -1.16489 D40 0.86688 -0.00004 0.00000 -0.03263 -0.03261 0.83428 D41 1.24717 0.00000 0.00000 -0.02997 -0.03007 1.21711 D42 -2.92519 0.00001 0.00000 -0.03131 -0.03140 -2.95660 D43 -0.92614 -0.00002 0.00000 -0.03127 -0.03129 -0.95743 D44 1.02119 -0.00003 0.00000 -0.02537 -0.02543 0.99575 D45 -3.01643 -0.00002 0.00000 -0.02457 -0.02455 -3.04098 D46 -0.97737 -0.00003 0.00000 -0.02564 -0.02562 -1.00299 D47 3.13436 -0.00002 0.00000 -0.02416 -0.02421 3.11016 D48 -0.90326 -0.00001 0.00000 -0.02336 -0.02332 -0.92658 D49 1.13581 -0.00002 0.00000 -0.02443 -0.02439 1.11142 D50 -1.10572 -0.00006 0.00000 -0.02282 -0.02282 -1.12854 D51 1.13985 -0.00005 0.00000 -0.02202 -0.02194 1.11791 D52 -3.10428 -0.00006 0.00000 -0.02309 -0.02300 -3.12728 D53 -0.06238 0.00003 0.00000 0.06153 0.06152 -0.00086 D54 -2.16422 0.00004 0.00000 0.06529 0.06531 -2.09891 D55 2.10195 0.00002 0.00000 0.06356 0.06349 2.16543 D56 -2.23326 0.00005 0.00000 0.06485 0.06491 -2.16835 D57 1.94809 0.00006 0.00000 0.06861 0.06870 2.01679 D58 -0.06892 0.00004 0.00000 0.06687 0.06687 -0.00205 D59 2.02969 0.00004 0.00000 0.06677 0.06674 2.09643 D60 -0.07214 0.00004 0.00000 0.07053 0.07053 -0.00162 D61 -2.08916 0.00003 0.00000 0.06879 0.06871 -2.02045 D62 -0.02842 0.00001 0.00000 0.02899 0.02898 0.00056 D63 -1.78623 0.00002 0.00000 0.00927 0.00935 -1.77688 D64 1.89424 0.00007 0.00000 0.02818 0.02820 1.92244 D65 1.76205 -0.00001 0.00000 0.00363 0.00352 1.76556 D66 0.00424 -0.00001 0.00000 -0.01610 -0.01611 -0.01187 D67 -2.59848 0.00005 0.00000 0.00281 0.00274 -2.59574 D68 -1.93848 -0.00001 0.00000 0.02335 0.02332 -1.91516 D69 2.58689 -0.00001 0.00000 0.00363 0.00369 2.59058 D70 -0.01582 0.00005 0.00000 0.02254 0.02254 0.00672 D71 -2.15263 -0.00002 0.00000 -0.01449 -0.01434 -2.16697 D72 -0.17784 -0.00002 0.00000 -0.01929 -0.01932 -0.19716 D73 2.47185 0.00000 0.00000 -0.00090 -0.00095 2.47091 D74 2.17329 -0.00002 0.00000 -0.00873 -0.00887 2.16442 D75 0.20266 -0.00004 0.00000 -0.01584 -0.01580 0.18685 D76 -2.46568 -0.00001 0.00000 0.00128 0.00131 -2.46437 D77 -0.31123 0.00004 0.00000 0.00387 0.00385 -0.30738 D78 -2.38626 0.00003 0.00000 0.00510 0.00509 -2.38117 D79 1.77347 0.00003 0.00000 0.00367 0.00367 1.77714 D80 0.30166 0.00000 0.00000 0.00957 0.00958 0.31124 D81 2.37509 0.00003 0.00000 0.01180 0.01180 2.38688 D82 -1.78302 0.00003 0.00000 0.01006 0.01006 -1.77296 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.116188 0.001800 NO RMS Displacement 0.024336 0.001200 NO Predicted change in Energy=-3.166053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788930 0.707084 1.530716 2 1 0 0.324124 1.247040 2.351823 3 6 0 0.788314 -0.704321 1.531018 4 6 0 1.111677 1.367734 0.360418 5 1 0 0.973336 2.446507 0.307276 6 6 0 1.106309 -1.364488 0.358065 7 1 0 0.969211 -2.443567 0.306421 8 1 0 0.323520 -1.243856 2.352297 9 6 0 2.116497 0.779654 -0.607914 10 6 0 2.113232 -0.778514 -0.610014 11 1 0 3.110324 -1.142810 -0.327027 12 1 0 1.937648 -1.170166 -1.621063 13 1 0 1.944632 1.174495 -1.618265 14 1 0 3.114853 1.138850 -0.322282 15 6 0 -0.719098 0.690188 -0.870021 16 6 0 -0.714841 -0.692978 -0.867270 17 1 0 -0.388570 -1.346709 -1.664703 18 1 0 -0.388482 1.346049 -1.663567 19 6 0 -2.581552 -0.002587 0.170058 20 8 0 -1.781310 -1.145610 -0.091979 21 8 0 -1.780665 1.142155 -0.091179 22 1 0 -2.888508 -0.001281 1.219581 23 1 0 -3.464968 -0.002687 -0.493048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087113 0.000000 3 C 1.411406 2.167257 0.000000 4 C 1.382108 2.144878 2.401725 0.000000 5 H 2.134573 2.457717 3.385188 1.088904 0.000000 6 C 2.401510 3.377420 1.383026 2.732229 3.813652 7 H 3.384968 4.268535 2.134792 3.814346 4.890076 8 H 2.167434 2.490896 1.087029 3.377748 4.268858 9 C 2.518221 3.491575 2.922548 1.514321 2.218735 10 C 2.922927 4.009520 2.518914 2.559537 3.541404 11 H 3.501741 4.544286 3.006050 3.281769 4.225193 12 H 3.844129 4.922414 3.387269 3.324068 4.210547 13 H 3.386768 4.288695 3.845127 2.155537 2.503825 14 H 3.004986 3.866615 3.499255 2.128657 2.586968 15 C 2.835131 3.432007 3.159419 2.307550 2.708324 16 C 3.157822 3.899446 2.830440 3.014950 3.753114 17 H 3.976842 4.834040 3.465595 3.704059 4.486867 18 H 3.463815 4.079334 3.974197 2.519417 2.636243 19 C 3.703399 3.842475 3.701437 3.943850 4.319041 20 O 3.559740 4.016191 3.071127 3.858877 4.544313 21 O 3.069633 3.226359 3.555369 2.936063 3.073210 22 H 3.757943 3.627848 3.756364 4.314376 4.662382 23 H 4.763931 4.900237 4.762304 4.853055 5.132018 6 7 8 9 10 6 C 0.000000 7 H 1.088979 0.000000 8 H 2.145757 2.458015 0.000000 9 C 2.559481 3.541388 4.009017 0.000000 10 C 1.514739 2.218341 3.492120 1.558173 0.000000 11 H 2.129453 2.584104 3.867205 2.182306 1.098629 12 H 2.155419 2.504918 4.289339 2.204599 1.098382 13 H 3.324921 4.212628 4.923595 1.098292 2.204368 14 H 3.280826 4.222885 4.541168 1.098782 2.182274 15 C 3.010315 3.748976 3.900117 2.849088 3.201060 16 C 2.295421 2.697803 3.427430 3.201935 2.841038 17 H 2.515267 2.632868 4.080924 3.451606 2.773848 18 H 3.697081 4.481671 4.831327 2.776711 3.447074 19 C 3.935789 4.311020 3.839577 4.825847 4.821988 20 O 2.930664 3.067374 3.227142 4.377868 3.945957 21 O 3.849636 4.536221 4.011385 3.947948 4.372710 22 H 4.308028 4.656245 3.625487 5.385134 5.382277 23 H 4.845149 5.124353 4.897870 5.637199 5.633108 11 12 13 14 15 11 H 0.000000 12 H 1.746553 0.000000 13 H 2.897591 2.344672 0.000000 14 H 2.281669 2.898999 1.746500 0.000000 15 C 4.280093 3.329155 2.808893 3.898782 0.000000 16 C 3.889229 2.798501 3.335303 4.280089 1.383175 17 H 3.751428 2.333316 3.435470 4.500452 2.211270 18 H 4.496933 3.426956 2.339851 3.757038 1.081285 19 C 5.826204 4.999452 5.006991 5.830463 2.242863 20 O 4.897279 4.021113 4.647050 5.407792 2.259158 21 O 5.403560 4.638234 4.026273 4.900971 1.392047 22 H 6.299291 5.720780 5.726697 6.302189 3.090454 23 H 6.675471 5.641248 5.649393 6.680293 2.856919 16 17 18 19 20 16 C 0.000000 17 H 1.081533 0.000000 18 H 2.213195 2.692758 0.000000 19 C 2.244393 3.159459 3.160784 0.000000 20 O 1.394026 2.110361 3.258561 1.419701 0.000000 21 O 2.259649 3.257046 2.110012 1.421301 2.287765 22 H 3.091637 4.047092 4.046970 1.093490 2.062902 23 H 2.860025 3.555755 3.557242 1.104597 2.074086 21 22 23 21 O 0.000000 22 H 2.062244 0.000000 23 H 2.075822 1.807043 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819325 -0.711579 1.464174 2 1 0 -0.379492 -1.255586 2.296291 3 6 0 -0.816225 0.699811 1.470038 4 6 0 -1.109149 -1.367082 0.282421 5 1 0 -0.971231 -2.445898 0.229078 6 6 0 -1.098889 1.365114 0.290957 7 1 0 -0.958445 2.444126 0.247550 8 1 0 -0.374502 1.235284 2.306567 9 6 0 -2.084412 -0.773367 -0.712331 10 6 0 -2.078335 0.784789 -0.708215 11 1 0 -3.082573 1.149860 -0.452840 12 1 0 -1.872800 1.180025 -1.712200 13 1 0 -1.884004 -1.164611 -1.718815 14 1 0 -3.091268 -1.131789 -0.457190 15 6 0 0.757747 -0.688214 -0.891726 16 6 0 0.755856 0.694936 -0.883667 17 1 0 0.454013 1.352364 -1.687654 18 1 0 0.449136 -1.340374 -1.697098 19 6 0 2.590462 -0.002977 0.204651 20 8 0 1.800180 1.142555 -0.075996 21 8 0 1.795471 -1.145191 -0.084201 22 1 0 2.866837 -0.008927 1.262622 23 1 0 3.492744 -0.001968 -0.432547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534342 0.9982263 0.9267828 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0620706622 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009456 0.000751 0.002854 Ang= -1.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490580774 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 -0.000027464 -0.000029442 0.000275619 2 1 -0.000023044 -0.000010916 -0.000020758 3 6 -0.000031220 -0.000055055 -0.000171795 4 6 -0.000017255 0.000260346 -0.000200708 5 1 0.000051911 0.000016364 0.000038945 6 6 0.000099740 -0.000182118 0.000147429 7 1 -0.000041714 0.000009488 -0.000014052 8 1 -0.000030707 -0.000003434 -0.000006332 9 6 0.000057800 -0.000225831 -0.000077359 10 6 -0.000078795 0.000227820 -0.000029214 11 1 0.000031449 0.000059111 0.000075794 12 1 0.000023970 0.000084221 -0.000008080 13 1 -0.000018230 -0.000035626 -0.000028360 14 1 0.000017060 -0.000090602 0.000009127 15 6 0.000528970 0.000165856 0.000094143 16 6 -0.000638776 -0.000159319 -0.000168163 17 1 0.000051153 -0.000004681 0.000045403 18 1 -0.000038264 -0.000025292 -0.000037580 19 6 -0.000013831 0.000405938 0.000032470 20 8 0.000526736 -0.000143599 0.000048843 21 8 -0.000483498 -0.000271604 -0.000034297 22 1 0.000045440 -0.000093565 0.000022064 23 1 0.000008570 0.000101941 0.000006862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638776 RMS 0.000171280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273126 RMS 0.000066512 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00064 0.00089 0.00321 0.00563 Eigenvalues --- 0.01345 0.01452 0.01499 0.01611 0.02304 Eigenvalues --- 0.02397 0.02528 0.02849 0.03208 0.03541 Eigenvalues --- 0.03616 0.04080 0.04362 0.04644 0.05188 Eigenvalues --- 0.05189 0.05475 0.07194 0.07202 0.07504 Eigenvalues --- 0.07548 0.07947 0.08524 0.09191 0.09474 Eigenvalues --- 0.09592 0.10155 0.10657 0.10966 0.11804 Eigenvalues --- 0.11868 0.12634 0.14566 0.18598 0.18978 Eigenvalues --- 0.23098 0.25513 0.25782 0.25892 0.28661 Eigenvalues --- 0.29138 0.29884 0.30413 0.31510 0.31912 Eigenvalues --- 0.31960 0.32761 0.33982 0.35270 0.35271 Eigenvalues --- 0.35973 0.36064 0.37532 0.38792 0.39142 Eigenvalues --- 0.41539 0.41582 0.43839 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D73 1 0.56314 0.56161 -0.17473 0.17355 0.15651 D76 R17 D12 D9 D35 1 -0.15611 -0.12338 -0.11753 0.11730 0.11246 RFO step: Lambda0=2.014935293D-08 Lambda=-1.12559486D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00439366 RMS(Int)= 0.00001727 Iteration 2 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05435 -0.00001 0.00000 -0.00005 -0.00005 2.05429 R2 2.66717 0.00007 0.00000 0.00007 0.00007 2.66724 R3 2.61181 0.00023 0.00000 0.00121 0.00121 2.61302 R4 2.61354 -0.00008 0.00000 -0.00045 -0.00045 2.61309 R5 2.05419 0.00001 0.00000 0.00010 0.00010 2.05429 R6 2.05773 0.00001 0.00000 0.00003 0.00003 2.05776 R7 2.86165 0.00011 0.00000 0.00057 0.00057 2.86222 R8 4.36064 0.00000 0.00000 -0.01196 -0.01196 4.34868 R9 2.05787 0.00000 0.00000 -0.00009 -0.00009 2.05778 R10 2.86244 0.00006 0.00000 -0.00020 -0.00020 2.86225 R11 4.33772 0.00001 0.00000 0.01130 0.01130 4.34902 R12 2.94452 -0.00021 0.00000 -0.00093 -0.00093 2.94359 R13 2.07547 0.00002 0.00000 0.00004 0.00004 2.07551 R14 2.07640 -0.00001 0.00000 -0.00010 -0.00010 2.07630 R15 2.07611 0.00003 0.00000 0.00017 0.00017 2.07627 R16 2.07564 -0.00003 0.00000 -0.00009 -0.00009 2.07555 R17 2.61382 0.00009 0.00000 0.00035 0.00035 2.61417 R18 2.04333 0.00000 0.00000 0.00020 0.00020 2.04353 R19 2.63059 0.00020 0.00000 0.00132 0.00131 2.63190 R20 2.04380 -0.00001 0.00000 -0.00027 -0.00027 2.04353 R21 2.63433 -0.00027 0.00000 -0.00229 -0.00228 2.63205 R22 2.68285 0.00027 0.00000 0.00152 0.00152 2.68437 R23 2.68587 -0.00026 0.00000 -0.00127 -0.00128 2.68459 R24 2.06640 0.00001 0.00000 0.00020 0.00020 2.06659 R25 2.08739 -0.00001 0.00000 -0.00018 -0.00018 2.08720 A1 2.09017 0.00003 0.00000 0.00008 0.00008 2.09025 A2 2.09669 0.00002 0.00000 0.00007 0.00007 2.09676 A3 2.06950 -0.00005 0.00000 -0.00060 -0.00060 2.06890 A4 2.06810 0.00006 0.00000 0.00084 0.00084 2.06894 A5 2.09057 -0.00002 0.00000 -0.00030 -0.00030 2.09028 A6 2.09689 -0.00003 0.00000 -0.00023 -0.00023 2.09666 A7 2.07740 0.00000 0.00000 -0.00036 -0.00037 2.07703 A8 2.10688 -0.00006 0.00000 -0.00108 -0.00109 2.10579 A9 1.69702 -0.00007 0.00000 0.00197 0.00197 1.69898 A10 2.02398 0.00005 0.00000 -0.00023 -0.00023 2.02374 A11 1.73561 0.00005 0.00000 0.00029 0.00030 1.73591 A12 1.64231 0.00002 0.00000 0.00180 0.00180 1.64411 A13 2.07632 0.00000 0.00000 0.00068 0.00068 2.07700 A14 2.10623 -0.00005 0.00000 -0.00001 -0.00001 2.10622 A15 1.70184 -0.00004 0.00000 -0.00310 -0.00309 1.69875 A16 2.02274 0.00006 0.00000 0.00086 0.00086 2.02360 A17 1.73623 -0.00002 0.00000 0.00003 0.00003 1.73626 A18 1.64393 0.00002 0.00000 -0.00054 -0.00054 1.64339 A19 1.96906 0.00001 0.00000 0.00012 0.00012 1.96918 A20 1.92282 0.00003 0.00000 0.00007 0.00007 1.92289 A21 1.88569 0.00003 0.00000 0.00009 0.00009 1.88579 A22 1.93685 -0.00003 0.00000 -0.00016 -0.00016 1.93669 A23 1.90621 -0.00006 0.00000 -0.00063 -0.00063 1.90558 A24 1.83775 0.00002 0.00000 0.00053 0.00053 1.83829 A25 1.96858 0.00010 0.00000 0.00054 0.00055 1.96913 A26 1.88643 -0.00003 0.00000 -0.00032 -0.00032 1.88610 A27 1.92206 0.00002 0.00000 0.00059 0.00059 1.92266 A28 1.90640 -0.00006 0.00000 -0.00078 -0.00078 1.90563 A29 1.93708 -0.00009 0.00000 -0.00034 -0.00034 1.93674 A30 1.83791 0.00005 0.00000 0.00026 0.00026 1.83817 A31 1.86515 0.00004 0.00000 0.00318 0.00318 1.86833 A32 1.54143 0.00003 0.00000 0.00435 0.00435 1.54579 A33 1.78377 0.00003 0.00000 0.00157 0.00157 1.78534 A34 2.22317 -0.00002 0.00000 -0.00226 -0.00228 2.22089 A35 1.90277 -0.00009 0.00000 -0.00096 -0.00098 1.90179 A36 2.03403 0.00007 0.00000 -0.00171 -0.00172 2.03231 A37 1.87135 -0.00003 0.00000 -0.00298 -0.00298 1.86836 A38 1.54822 0.00001 0.00000 -0.00279 -0.00278 1.54543 A39 1.78758 -0.00012 0.00000 -0.00157 -0.00156 1.78602 A40 2.21919 -0.00002 0.00000 0.00177 0.00176 2.22095 A41 1.90016 0.00008 0.00000 0.00146 0.00145 1.90161 A42 2.03151 0.00001 0.00000 0.00080 0.00079 2.03230 A43 1.87225 0.00002 0.00000 0.00063 0.00061 1.87286 A44 1.91382 -0.00008 0.00000 -0.00153 -0.00153 1.91230 A45 1.91764 0.00006 0.00000 0.00024 0.00025 1.91789 A46 1.91095 0.00005 0.00000 0.00118 0.00119 1.91214 A47 1.91813 -0.00008 0.00000 -0.00020 -0.00020 1.91793 A48 1.93015 0.00003 0.00000 -0.00030 -0.00030 1.92985 A49 1.84674 -0.00002 0.00000 0.00095 0.00093 1.84767 A50 1.84528 0.00003 0.00000 0.00233 0.00229 1.84757 D1 2.89128 0.00001 0.00000 0.00152 0.00152 2.89280 D2 -0.00041 -0.00001 0.00000 0.00016 0.00016 -0.00025 D3 -0.00395 0.00002 0.00000 0.00353 0.00353 -0.00043 D4 -2.89565 0.00000 0.00000 0.00217 0.00217 -2.89348 D5 0.09136 0.00002 0.00000 0.00355 0.00355 0.09491 D6 2.81054 0.00003 0.00000 -0.00100 -0.00100 2.80954 D7 -1.74200 0.00001 0.00000 0.00211 0.00211 -1.73989 D8 2.98565 0.00001 0.00000 0.00154 0.00154 2.98719 D9 -0.57836 0.00002 0.00000 -0.00301 -0.00301 -0.58137 D10 1.15229 0.00000 0.00000 0.00010 0.00010 1.15238 D11 -2.98834 -0.00001 0.00000 0.00136 0.00136 -2.98698 D12 0.58381 -0.00005 0.00000 -0.00287 -0.00287 0.58094 D13 -1.15161 -0.00005 0.00000 -0.00030 -0.00030 -1.15191 D14 -0.09758 0.00001 0.00000 0.00271 0.00271 -0.09487 D15 -2.80861 -0.00004 0.00000 -0.00151 -0.00151 -2.81013 D16 1.73915 -0.00003 0.00000 0.00105 0.00105 1.74020 D17 0.55032 -0.00003 0.00000 0.00188 0.00187 0.55219 D18 2.72549 -0.00004 0.00000 0.00180 0.00180 2.72730 D19 -1.55871 0.00002 0.00000 0.00252 0.00252 -1.55619 D20 -3.00139 -0.00003 0.00000 -0.00257 -0.00257 -3.00396 D21 -0.82621 -0.00004 0.00000 -0.00264 -0.00264 -0.82885 D22 1.17276 0.00002 0.00000 -0.00192 -0.00192 1.17084 D23 -1.21099 0.00004 0.00000 -0.00135 -0.00135 -1.21234 D24 0.96419 0.00003 0.00000 -0.00142 -0.00142 0.96276 D25 2.96317 0.00009 0.00000 -0.00071 -0.00070 2.96246 D26 -0.99682 0.00000 0.00000 0.00110 0.00111 -0.99572 D27 3.03950 0.00001 0.00000 0.00126 0.00126 3.04076 D28 1.00080 -0.00007 0.00000 0.00191 0.00190 1.00270 D29 -3.11088 0.00001 0.00000 0.00088 0.00088 -3.11000 D30 0.92545 0.00002 0.00000 0.00104 0.00103 0.92648 D31 -1.11325 -0.00006 0.00000 0.00168 0.00168 -1.11158 D32 1.12701 -0.00006 0.00000 0.00066 0.00067 1.12768 D33 -1.11984 -0.00005 0.00000 0.00082 0.00082 -1.11902 D34 3.12464 -0.00013 0.00000 0.00147 0.00146 3.12610 D35 -0.55077 0.00001 0.00000 0.00165 0.00165 -0.54912 D36 1.55871 -0.00001 0.00000 0.00080 0.00080 1.55951 D37 -2.72531 0.00004 0.00000 0.00124 0.00124 -2.72407 D38 3.00881 -0.00002 0.00000 -0.00242 -0.00242 3.00639 D39 -1.16489 -0.00004 0.00000 -0.00327 -0.00327 -1.16816 D40 0.83428 0.00001 0.00000 -0.00283 -0.00283 0.83145 D41 1.21711 -0.00002 0.00000 -0.00233 -0.00233 1.21477 D42 -2.95660 -0.00005 0.00000 -0.00318 -0.00318 -2.95978 D43 -0.95743 0.00000 0.00000 -0.00274 -0.00274 -0.96017 D44 0.99575 0.00003 0.00000 0.00128 0.00127 0.99703 D45 -3.04098 0.00001 0.00000 0.00146 0.00146 -3.03952 D46 -1.00299 0.00001 0.00000 0.00148 0.00149 -1.00150 D47 3.11016 0.00002 0.00000 0.00114 0.00114 3.11129 D48 -0.92658 0.00000 0.00000 0.00132 0.00133 -0.92525 D49 1.11142 0.00000 0.00000 0.00135 0.00135 1.11277 D50 -1.12854 0.00008 0.00000 0.00191 0.00191 -1.12664 D51 1.11791 0.00006 0.00000 0.00209 0.00209 1.12000 D52 -3.12728 0.00006 0.00000 0.00212 0.00212 -3.12516 D53 -0.00086 0.00000 0.00000 -0.00117 -0.00117 -0.00203 D54 -2.09891 0.00001 0.00000 -0.00058 -0.00058 -2.09949 D55 2.16543 0.00004 0.00000 -0.00024 -0.00024 2.16520 D56 -2.16835 -0.00002 0.00000 -0.00123 -0.00123 -2.16957 D57 2.01679 -0.00001 0.00000 -0.00064 -0.00064 2.01615 D58 -0.00205 0.00002 0.00000 -0.00030 -0.00030 -0.00235 D59 2.09643 0.00000 0.00000 -0.00141 -0.00141 2.09503 D60 -0.00162 0.00001 0.00000 -0.00082 -0.00082 -0.00243 D61 -2.02045 0.00004 0.00000 -0.00048 -0.00048 -2.02093 D62 0.00056 0.00001 0.00000 -0.00133 -0.00133 -0.00077 D63 -1.77688 0.00002 0.00000 0.00407 0.00407 -1.77281 D64 1.92244 -0.00011 0.00000 -0.00389 -0.00389 1.91855 D65 1.76556 0.00006 0.00000 0.00613 0.00612 1.77168 D66 -0.01187 0.00008 0.00000 0.01152 0.01152 -0.00035 D67 -2.59574 -0.00006 0.00000 0.00356 0.00356 -2.59218 D68 -1.91516 -0.00001 0.00000 -0.00421 -0.00421 -1.91938 D69 2.59058 0.00000 0.00000 0.00118 0.00119 2.59178 D70 0.00672 -0.00013 0.00000 -0.00678 -0.00677 -0.00005 D71 -2.16697 0.00007 0.00000 0.00840 0.00841 -2.15856 D72 -0.19716 0.00009 0.00000 0.01235 0.01235 -0.18481 D73 2.47091 0.00000 0.00000 0.00304 0.00305 2.47396 D74 2.16442 0.00001 0.00000 -0.00546 -0.00546 2.15895 D75 0.18685 0.00007 0.00000 -0.00194 -0.00194 0.18492 D76 -2.46437 -0.00003 0.00000 -0.00926 -0.00925 -2.47362 D77 -0.30738 -0.00002 0.00000 0.00967 0.00967 -0.29772 D78 -2.38117 -0.00005 0.00000 0.00873 0.00873 -2.37244 D79 1.77714 -0.00007 0.00000 0.00993 0.00993 1.78706 D80 0.31124 -0.00006 0.00000 -0.01357 -0.01357 0.29767 D81 2.38688 -0.00011 0.00000 -0.01438 -0.01439 2.37250 D82 -1.77296 -0.00010 0.00000 -0.01412 -0.01412 -1.78708 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.026248 0.001800 NO RMS Displacement 0.004392 0.001200 NO Predicted change in Energy=-5.630400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784882 0.705610 1.529305 2 1 0 0.317946 1.245034 2.349518 3 6 0 0.785611 -0.705834 1.529352 4 6 0 1.107253 1.366359 0.358203 5 1 0 0.969286 2.445218 0.305499 6 6 0 1.108169 -1.366391 0.358148 7 1 0 0.971088 -2.445378 0.305581 8 1 0 0.319449 -1.245708 2.349704 9 6 0 2.115833 0.779171 -0.607225 10 6 0 2.115256 -0.778511 -0.608441 11 1 0 3.112723 -1.140151 -0.323040 12 1 0 1.942812 -1.170674 -1.619783 13 1 0 1.946054 1.172979 -1.618354 14 1 0 3.112899 1.139578 -0.318828 15 6 0 -0.716552 0.691262 -0.872081 16 6 0 -0.716633 -0.692098 -0.871439 17 1 0 -0.388162 -1.347058 -1.666761 18 1 0 -0.387711 1.345398 -1.667931 19 6 0 -2.578831 0.000262 0.173690 20 8 0 -1.781492 -1.144076 -0.095723 21 8 0 -1.781272 1.144306 -0.096935 22 1 0 -2.874618 0.000934 1.226522 23 1 0 -3.469378 -0.000048 -0.479643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087086 0.000000 3 C 1.411444 2.167318 0.000000 4 C 1.382748 2.145474 2.401880 0.000000 5 H 2.134933 2.458190 3.385362 1.088921 0.000000 6 C 2.401939 3.377802 1.382786 2.732749 3.814501 7 H 3.385395 4.268889 2.134954 3.814530 4.890596 8 H 2.167331 2.490743 1.087082 3.377810 4.268957 9 C 2.518255 3.491670 2.922275 1.514621 2.218862 10 C 2.922750 4.009311 2.518610 2.559479 3.541322 11 H 3.500981 4.543397 3.005901 3.281554 4.224246 12 H 3.844217 4.922519 3.387070 3.323721 4.210598 13 H 3.387405 4.289514 3.845077 2.155866 2.504771 14 H 3.003929 3.865611 3.498226 2.128947 2.586417 15 C 2.832166 3.428637 3.158362 2.301221 2.702795 16 C 3.157801 3.898384 2.832088 3.012610 3.751034 17 H 3.975465 4.831980 3.464686 3.701267 4.484845 18 H 3.465057 4.080187 3.975784 2.518050 2.635425 19 C 3.694559 3.830797 3.695383 3.935413 4.310953 20 O 3.556449 4.011819 3.069681 3.853982 4.539910 21 O 3.069569 3.225213 3.557627 2.932581 3.069184 22 H 3.739008 3.605741 3.740120 4.298099 4.647408 23 H 4.757368 4.888580 4.758059 4.849186 5.128110 6 7 8 9 10 6 C 0.000000 7 H 1.088929 0.000000 8 H 2.145445 2.458104 0.000000 9 C 2.559447 3.541380 4.008810 0.000000 10 C 1.514636 2.218784 3.491964 1.557682 0.000000 11 H 2.129188 2.585610 3.867439 2.181364 1.098717 12 H 2.155724 2.505224 4.289262 2.203884 1.098336 13 H 3.325208 4.212433 4.923552 1.098312 2.203829 14 H 3.279805 4.222458 4.540265 1.098729 2.181337 15 C 3.012807 3.751470 3.899365 2.846100 3.201386 16 C 2.301403 2.703289 3.428660 3.202703 2.845388 17 H 2.517863 2.635147 4.079580 3.451588 2.776759 18 H 3.700872 4.484537 4.832732 2.777308 3.449398 19 C 3.936461 4.312826 3.832428 4.822489 4.822101 20 O 2.933523 3.071014 3.225584 4.376032 3.947298 21 O 3.854810 4.541292 4.013880 3.947297 4.375133 22 H 4.299562 4.649949 3.608007 5.373350 5.373403 23 H 4.850023 5.129713 4.889998 5.640749 5.640100 11 12 13 14 15 11 H 0.000000 12 H 1.746758 0.000000 13 H 2.896467 2.343655 0.000000 14 H 2.279734 2.898077 1.746828 0.000000 15 C 4.280055 3.331379 2.806857 3.895095 0.000000 16 C 3.894286 2.803873 3.335611 4.280856 1.383360 17 H 3.755608 2.338110 3.435331 4.500857 2.212263 18 H 4.498858 3.429909 2.340651 3.757220 1.081392 19 C 5.825896 5.003288 5.006123 5.825495 2.244816 20 O 4.899492 4.024166 4.645616 5.405544 2.259490 21 O 5.405650 4.641875 4.025978 4.899200 1.392741 22 H 6.288996 5.716796 5.718906 6.287684 3.088355 23 H 6.681947 5.653502 5.656816 6.682139 2.865304 16 17 18 19 20 16 C 0.000000 17 H 1.081390 0.000000 18 H 2.212234 2.692457 0.000000 19 C 2.244868 3.162524 3.162589 0.000000 20 O 1.392818 2.109675 3.257599 1.420508 0.000000 21 O 2.259577 3.257607 2.109616 1.420624 2.288382 22 H 3.088467 4.046064 4.046005 1.093594 2.062597 23 H 2.865317 3.566171 3.566361 1.104500 2.074887 21 22 23 21 O 0.000000 22 H 2.062582 0.000000 23 H 2.075021 1.806860 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814147 -0.705268 1.467084 2 1 0 -0.371078 -1.244480 2.300568 3 6 0 -0.814913 0.706177 1.466771 4 6 0 -1.102548 -1.366307 0.287319 5 1 0 -0.963088 -2.445174 0.238881 6 6 0 -1.103532 1.366442 0.286582 7 1 0 -0.965019 2.445421 0.237737 8 1 0 -0.372650 1.246262 2.300112 9 6 0 -2.082844 -0.779383 -0.706973 10 6 0 -2.082272 0.778298 -0.708545 11 1 0 -3.087574 1.139974 -0.452155 12 1 0 -1.880705 1.170225 -1.714580 13 1 0 -1.883927 -1.173427 -1.712682 14 1 0 -3.087812 -1.139754 -0.447401 15 6 0 0.756006 -0.691445 -0.889947 16 6 0 0.756033 0.691915 -0.889634 17 1 0 0.450649 1.346675 -1.694268 18 1 0 0.450301 -1.345782 -1.694804 19 6 0 2.587291 -0.000133 0.209000 20 8 0 1.798035 1.144114 -0.083600 21 8 0 1.797910 -1.144268 -0.084269 22 1 0 2.852552 -0.000543 1.269935 23 1 0 3.496334 0.000050 -0.418344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530556 0.9987745 0.9272412 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1011444078 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002107 -0.000334 -0.000770 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586343 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 -0.000016098 0.000001711 0.000013535 2 1 -0.000005864 -0.000001799 -0.000004545 3 6 -0.000000057 -0.000013369 -0.000021345 4 6 0.000004880 0.000021086 -0.000001225 5 1 0.000007345 0.000002606 0.000007120 6 6 -0.000001760 -0.000006583 0.000017155 7 1 0.000001366 -0.000000200 0.000007285 8 1 -0.000006274 0.000000924 -0.000002881 9 6 0.000002278 -0.000008616 -0.000005766 10 6 -0.000010922 0.000005788 -0.000005023 11 1 -0.000000174 0.000000394 0.000004985 12 1 0.000002642 0.000004962 -0.000001576 13 1 -0.000007477 -0.000003528 -0.000001559 14 1 -0.000000996 -0.000000203 -0.000006931 15 6 0.000032178 -0.000001804 -0.000041789 16 6 -0.000054029 0.000000052 -0.000035215 17 1 0.000004143 0.000007451 -0.000003513 18 1 0.000004790 -0.000007358 -0.000004970 19 6 -0.000026469 0.000039019 -0.000006487 20 8 0.000080257 -0.000006527 0.000039995 21 8 -0.000005961 -0.000034818 0.000047195 22 1 -0.000003010 -0.000007190 0.000008278 23 1 -0.000000787 0.000008004 -0.000002721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080257 RMS 0.000018568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034678 RMS 0.000008964 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00067 0.00244 0.00335 0.00598 Eigenvalues --- 0.01346 0.01453 0.01498 0.01611 0.02304 Eigenvalues --- 0.02404 0.02528 0.02822 0.03198 0.03550 Eigenvalues --- 0.03622 0.04080 0.04362 0.04642 0.05170 Eigenvalues --- 0.05189 0.05475 0.06934 0.07201 0.07487 Eigenvalues --- 0.07504 0.07951 0.08525 0.09146 0.09479 Eigenvalues --- 0.09582 0.10216 0.10658 0.10967 0.11805 Eigenvalues --- 0.11868 0.12639 0.14566 0.18600 0.18967 Eigenvalues --- 0.23118 0.25506 0.25831 0.25892 0.28661 Eigenvalues --- 0.29174 0.29885 0.30413 0.31510 0.31914 Eigenvalues --- 0.31941 0.32777 0.33995 0.35270 0.35271 Eigenvalues --- 0.35973 0.36065 0.37653 0.38792 0.39174 Eigenvalues --- 0.41538 0.41596 0.43839 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D73 1 0.56420 0.56192 -0.17346 0.17278 0.15789 D76 R17 D12 D9 D65 1 -0.15724 -0.12274 -0.11706 0.11700 -0.11274 RFO step: Lambda0=1.746612542D-09 Lambda=-3.26688828D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074777 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05429 R2 2.66724 0.00001 0.00000 0.00002 0.00002 2.66726 R3 2.61302 0.00001 0.00000 0.00001 0.00001 2.61302 R4 2.61309 -0.00002 0.00000 -0.00003 -0.00003 2.61306 R5 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.05776 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86222 0.00001 0.00000 0.00000 0.00000 2.86222 R8 4.34868 -0.00001 0.00000 0.00044 0.00044 4.34912 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R10 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86223 R11 4.34902 -0.00001 0.00000 -0.00090 -0.00090 4.34812 R12 2.94359 0.00000 0.00000 -0.00001 -0.00001 2.94358 R13 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R14 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R15 2.07627 0.00000 0.00000 0.00001 0.00001 2.07628 R16 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07553 R17 2.61417 -0.00002 0.00000 0.00003 0.00003 2.61420 R18 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 R19 2.63190 0.00002 0.00000 0.00024 0.00024 2.63214 R20 2.04353 0.00000 0.00000 0.00002 0.00002 2.04356 R21 2.63205 -0.00002 0.00000 0.00007 0.00007 2.63211 R22 2.68437 0.00003 0.00000 0.00015 0.00015 2.68452 R23 2.68459 -0.00002 0.00000 -0.00025 -0.00025 2.68434 R24 2.06659 0.00001 0.00000 -0.00002 -0.00002 2.06657 R25 2.08720 0.00000 0.00000 0.00003 0.00003 2.08724 A1 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A2 2.09676 0.00000 0.00000 -0.00005 -0.00005 2.09671 A3 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A4 2.06894 0.00001 0.00000 -0.00001 -0.00001 2.06893 A5 2.09028 0.00000 0.00000 -0.00004 -0.00004 2.09024 A6 2.09666 0.00000 0.00000 0.00001 0.00001 2.09667 A7 2.07703 0.00000 0.00000 0.00000 0.00000 2.07704 A8 2.10579 0.00000 0.00000 0.00020 0.00020 2.10599 A9 1.69898 -0.00001 0.00000 -0.00039 -0.00039 1.69859 A10 2.02374 0.00000 0.00000 -0.00002 -0.00002 2.02373 A11 1.73591 0.00001 0.00000 0.00021 0.00021 1.73612 A12 1.64411 0.00000 0.00000 -0.00025 -0.00025 1.64386 A13 2.07700 0.00000 0.00000 -0.00006 -0.00006 2.07694 A14 2.10622 0.00000 0.00000 -0.00014 -0.00014 2.10609 A15 1.69875 -0.00001 0.00000 0.00000 0.00000 1.69875 A16 2.02360 0.00000 0.00000 0.00005 0.00005 2.02364 A17 1.73626 0.00000 0.00000 -0.00006 -0.00006 1.73620 A18 1.64339 0.00000 0.00000 0.00042 0.00042 1.64381 A19 1.96918 0.00000 0.00000 0.00001 0.00001 1.96919 A20 1.92289 0.00000 0.00000 -0.00011 -0.00011 1.92279 A21 1.88579 0.00000 0.00000 0.00012 0.00012 1.88591 A22 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 A23 1.90558 0.00000 0.00000 0.00002 0.00002 1.90560 A24 1.83829 0.00000 0.00000 -0.00004 -0.00004 1.83825 A25 1.96913 0.00000 0.00000 0.00002 0.00002 1.96915 A26 1.88610 0.00000 0.00000 -0.00010 -0.00010 1.88600 A27 1.92266 0.00000 0.00000 0.00007 0.00007 1.92273 A28 1.90563 0.00000 0.00000 0.00000 0.00000 1.90563 A29 1.93674 0.00000 0.00000 -0.00005 -0.00005 1.93668 A30 1.83817 0.00000 0.00000 0.00006 0.00006 1.83823 A31 1.86833 0.00001 0.00000 -0.00005 -0.00005 1.86828 A32 1.54579 0.00001 0.00000 -0.00010 -0.00010 1.54569 A33 1.78534 -0.00002 0.00000 -0.00023 -0.00023 1.78511 A34 2.22089 0.00000 0.00000 0.00017 0.00017 2.22106 A35 1.90179 -0.00001 0.00000 -0.00020 -0.00020 1.90159 A36 2.03231 0.00002 0.00000 0.00024 0.00024 2.03255 A37 1.86836 0.00000 0.00000 0.00009 0.00009 1.86845 A38 1.54543 0.00001 0.00000 0.00043 0.00043 1.54587 A39 1.78602 -0.00003 0.00000 -0.00075 -0.00075 1.78527 A40 2.22095 -0.00001 0.00000 -0.00011 -0.00011 2.22084 A41 1.90161 0.00001 0.00000 -0.00002 -0.00002 1.90159 A42 2.03230 0.00001 0.00000 0.00020 0.00021 2.03250 A43 1.87286 -0.00002 0.00000 -0.00021 -0.00021 1.87265 A44 1.91230 0.00000 0.00000 -0.00012 -0.00012 1.91218 A45 1.91789 0.00001 0.00000 0.00006 0.00006 1.91794 A46 1.91214 0.00001 0.00000 0.00015 0.00015 1.91229 A47 1.91793 0.00000 0.00000 -0.00004 -0.00004 1.91790 A48 1.92985 0.00000 0.00000 0.00014 0.00014 1.93000 A49 1.84767 0.00000 0.00000 -0.00032 -0.00032 1.84735 A50 1.84757 0.00001 0.00000 -0.00018 -0.00018 1.84739 D1 2.89280 0.00000 0.00000 0.00000 0.00000 2.89280 D2 -0.00025 0.00000 0.00000 0.00017 0.00017 -0.00009 D3 -0.00043 0.00000 0.00000 0.00009 0.00009 -0.00034 D4 -2.89348 0.00000 0.00000 0.00025 0.00025 -2.89322 D5 0.09491 0.00000 0.00000 0.00001 0.00001 0.09492 D6 2.80954 0.00001 0.00000 0.00050 0.00050 2.81004 D7 -1.73989 0.00000 0.00000 0.00000 0.00000 -1.73989 D8 2.98719 0.00000 0.00000 -0.00007 -0.00007 2.98712 D9 -0.58137 0.00001 0.00000 0.00041 0.00041 -0.58095 D10 1.15238 0.00000 0.00000 -0.00008 -0.00008 1.15230 D11 -2.98698 0.00000 0.00000 -0.00019 -0.00019 -2.98717 D12 0.58094 -0.00001 0.00000 0.00019 0.00019 0.58113 D13 -1.15191 0.00000 0.00000 -0.00028 -0.00028 -1.15219 D14 -0.09487 0.00000 0.00000 -0.00036 -0.00036 -0.09523 D15 -2.81013 -0.00001 0.00000 0.00001 0.00001 -2.81012 D16 1.74020 0.00000 0.00000 -0.00045 -0.00045 1.73975 D17 0.55219 -0.00001 0.00000 -0.00120 -0.00120 0.55099 D18 2.72730 -0.00001 0.00000 -0.00128 -0.00128 2.72601 D19 -1.55619 -0.00001 0.00000 -0.00132 -0.00132 -1.55751 D20 -3.00396 0.00000 0.00000 -0.00073 -0.00073 -3.00468 D21 -0.82885 0.00000 0.00000 -0.00081 -0.00081 -0.82966 D22 1.17084 0.00000 0.00000 -0.00084 -0.00084 1.17000 D23 -1.21234 0.00001 0.00000 -0.00062 -0.00062 -1.21296 D24 0.96276 0.00001 0.00000 -0.00070 -0.00070 0.96206 D25 2.96246 0.00001 0.00000 -0.00074 -0.00074 2.96172 D26 -0.99572 0.00000 0.00000 -0.00044 -0.00044 -0.99616 D27 3.04076 0.00000 0.00000 -0.00058 -0.00058 3.04018 D28 1.00270 -0.00002 0.00000 -0.00078 -0.00078 1.00192 D29 -3.11000 0.00000 0.00000 -0.00039 -0.00039 -3.11039 D30 0.92648 0.00000 0.00000 -0.00053 -0.00053 0.92596 D31 -1.11158 -0.00001 0.00000 -0.00073 -0.00073 -1.11231 D32 1.12768 0.00000 0.00000 -0.00035 -0.00035 1.12733 D33 -1.11902 0.00000 0.00000 -0.00049 -0.00049 -1.11951 D34 3.12610 -0.00002 0.00000 -0.00069 -0.00069 3.12541 D35 -0.54912 0.00001 0.00000 -0.00099 -0.00099 -0.55011 D36 1.55951 0.00000 0.00000 -0.00104 -0.00104 1.55847 D37 -2.72407 0.00001 0.00000 -0.00099 -0.00099 -2.72506 D38 3.00639 0.00000 0.00000 -0.00060 -0.00060 3.00579 D39 -1.16816 0.00000 0.00000 -0.00066 -0.00066 -1.16882 D40 0.83145 0.00000 0.00000 -0.00060 -0.00060 0.83085 D41 1.21477 -0.00001 0.00000 -0.00076 -0.00076 1.21402 D42 -2.95978 -0.00001 0.00000 -0.00081 -0.00081 -2.96059 D43 -0.96017 0.00000 0.00000 -0.00076 -0.00076 -0.96093 D44 0.99703 0.00001 0.00000 -0.00030 -0.00030 0.99672 D45 -3.03952 0.00000 0.00000 -0.00024 -0.00024 -3.03976 D46 -1.00150 0.00001 0.00000 0.00001 0.00001 -1.00149 D47 3.11129 0.00000 0.00000 -0.00038 -0.00038 3.11091 D48 -0.92525 -0.00001 0.00000 -0.00032 -0.00032 -0.92557 D49 1.11277 0.00000 0.00000 -0.00007 -0.00007 1.11270 D50 -1.12664 0.00000 0.00000 -0.00025 -0.00025 -1.12688 D51 1.12000 0.00000 0.00000 -0.00018 -0.00018 1.11982 D52 -3.12516 0.00001 0.00000 0.00007 0.00007 -3.12510 D53 -0.00203 0.00000 0.00000 0.00139 0.00139 -0.00064 D54 -2.09949 0.00000 0.00000 0.00150 0.00150 -2.09799 D55 2.16520 0.00000 0.00000 0.00146 0.00146 2.16666 D56 -2.16957 0.00000 0.00000 0.00153 0.00153 -2.16805 D57 2.01615 0.00000 0.00000 0.00164 0.00164 2.01779 D58 -0.00235 0.00000 0.00000 0.00160 0.00160 -0.00075 D59 2.09503 0.00000 0.00000 0.00156 0.00156 2.09659 D60 -0.00243 0.00000 0.00000 0.00168 0.00168 -0.00075 D61 -2.02093 0.00000 0.00000 0.00164 0.00164 -2.01929 D62 -0.00077 0.00000 0.00000 0.00045 0.00045 -0.00033 D63 -1.77281 -0.00001 0.00000 -0.00015 -0.00015 -1.77296 D64 1.91855 -0.00003 0.00000 -0.00038 -0.00038 1.91817 D65 1.77168 0.00001 0.00000 0.00036 0.00036 1.77204 D66 -0.00035 0.00000 0.00000 -0.00024 -0.00024 -0.00059 D67 -2.59218 -0.00002 0.00000 -0.00047 -0.00047 -2.59265 D68 -1.91938 0.00003 0.00000 0.00082 0.00082 -1.91855 D69 2.59178 0.00002 0.00000 0.00022 0.00022 2.59200 D70 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00006 D71 -2.15856 0.00000 0.00000 -0.00134 -0.00134 -2.15990 D72 -0.18481 0.00000 0.00000 -0.00158 -0.00158 -0.18639 D73 2.47396 0.00000 0.00000 -0.00117 -0.00117 2.47279 D74 2.15895 0.00000 0.00000 0.00129 0.00129 2.16024 D75 0.18492 0.00001 0.00000 0.00155 0.00155 0.18646 D76 -2.47362 0.00000 0.00000 0.00145 0.00145 -2.47217 D77 -0.29772 -0.00001 0.00000 -0.00252 -0.00252 -0.30024 D78 -2.37244 -0.00001 0.00000 -0.00252 -0.00252 -2.37495 D79 1.78706 -0.00001 0.00000 -0.00266 -0.00266 1.78441 D80 0.29767 0.00001 0.00000 0.00254 0.00254 0.30021 D81 2.37250 0.00000 0.00000 0.00236 0.00236 2.37485 D82 -1.78708 0.00000 0.00000 0.00261 0.00261 -1.78447 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003541 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-1.624660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785233 0.705683 1.529305 2 1 0 0.318438 1.245183 2.349541 3 6 0 0.785466 -0.705771 1.529203 4 6 0 1.107803 1.366481 0.358279 5 1 0 0.970142 2.445388 0.305698 6 6 0 1.107862 -1.366302 0.357956 7 1 0 0.970556 -2.445259 0.305381 8 1 0 0.318918 -1.245530 2.349407 9 6 0 2.115723 0.779053 -0.607694 10 6 0 2.115414 -0.778622 -0.608259 11 1 0 3.112743 -1.139974 -0.321991 12 1 0 1.943718 -1.171178 -1.619564 13 1 0 1.944940 1.172411 -1.618834 14 1 0 3.112992 1.139773 -0.320408 15 6 0 -0.716663 0.691495 -0.871522 16 6 0 -0.716576 -0.691879 -0.871211 17 1 0 -0.388461 -1.346523 -1.666958 18 1 0 -0.388219 1.346009 -1.667223 19 6 0 -2.578907 -0.000026 0.173636 20 8 0 -1.780782 -1.144164 -0.094713 21 8 0 -1.780980 1.144001 -0.095283 22 1 0 -2.876492 0.000155 1.225949 23 1 0 -3.468256 -0.000221 -0.481358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087081 0.000000 3 C 1.411454 2.167323 0.000000 4 C 1.382753 2.145444 2.401914 0.000000 5 H 2.134942 2.458150 3.385391 1.088924 0.000000 6 C 2.401930 3.377788 1.382773 2.732783 3.814535 7 H 3.385375 4.268865 2.134904 3.814576 4.890646 8 H 2.167314 2.490713 1.087079 3.377800 4.268924 9 C 2.518402 3.491811 2.922433 1.514622 2.218853 10 C 2.922622 4.009175 2.518494 2.559481 3.541356 11 H 3.500150 4.542488 3.005274 3.280986 4.223689 12 H 3.844485 4.922817 3.387165 3.324204 4.211179 13 H 3.387261 4.289383 3.844748 2.155792 2.504900 14 H 3.004719 3.866429 3.499211 2.129037 2.586203 15 C 2.831936 3.428301 3.157883 2.301454 2.703202 16 C 3.157702 3.898295 2.831662 3.012781 3.751344 17 H 3.975576 4.832071 3.464695 3.701457 4.485060 18 H 3.464794 4.079696 3.975484 2.518166 2.635564 19 C 3.695037 3.831412 3.695219 3.936148 4.311988 20 O 3.555812 4.011244 3.068374 3.853889 4.540131 21 O 3.068690 3.224121 3.556298 2.932624 3.069702 22 H 3.741393 3.608342 3.741688 4.300500 4.650012 23 H 4.757439 4.889179 4.757552 4.849039 5.128336 6 7 8 9 10 6 C 0.000000 7 H 1.088928 0.000000 8 H 2.145436 2.458053 0.000000 9 C 2.559456 3.541370 4.008976 0.000000 10 C 1.514628 2.218809 3.491874 1.557676 0.000000 11 H 2.129108 2.585793 3.866907 2.181362 1.098722 12 H 2.155763 2.505143 4.289317 2.203830 1.098325 13 H 3.324676 4.211836 4.923142 1.098318 2.203828 14 H 3.280418 4.223044 4.541414 1.098726 2.181344 15 C 3.012480 3.751137 3.898574 2.845994 3.201751 16 C 2.300929 2.702799 3.427996 3.202343 2.845494 17 H 2.517866 2.635198 4.079433 3.451239 2.777183 18 H 3.700843 4.484545 4.832125 2.777367 3.450165 19 C 3.936108 4.312215 3.831794 4.822550 4.822262 20 O 2.932323 3.069655 3.223777 4.375461 3.946858 21 O 3.853889 4.540294 4.011975 3.947157 4.375101 22 H 4.300662 4.650513 3.608952 5.375047 5.374935 23 H 4.848864 5.128374 4.889449 5.639508 5.639094 11 12 13 14 15 11 H 0.000000 12 H 1.746793 0.000000 13 H 2.897014 2.343589 0.000000 14 H 2.279748 2.897499 1.746803 0.000000 15 C 4.280258 3.332678 2.806045 3.894989 0.000000 16 C 3.894369 2.804804 3.334395 4.280646 1.383374 17 H 3.756331 2.339241 3.433964 4.500560 2.212228 18 H 4.499610 3.431681 2.340109 3.756983 1.081390 19 C 5.825805 5.004128 5.005272 5.825885 2.244662 20 O 4.898801 4.024649 4.644402 5.405213 2.259518 21 O 5.405226 4.642937 4.025481 4.899150 1.392868 22 H 6.290226 5.718687 5.719543 6.289981 3.089044 23 H 6.680866 5.652974 5.654344 6.681191 2.863907 16 17 18 19 20 16 C 0.000000 17 H 1.081403 0.000000 18 H 2.212339 2.692532 0.000000 19 C 2.244692 3.162103 3.162227 0.000000 20 O 1.392854 2.109849 3.257756 1.420586 0.000000 21 O 2.259531 3.257604 2.109878 1.420494 2.288165 22 H 3.089049 4.046326 4.046389 1.093581 2.062570 23 H 2.863934 3.564171 3.564440 1.104517 2.075010 21 22 23 21 O 0.000000 22 H 2.062566 0.000000 23 H 2.074897 1.806953 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814076 -0.705675 1.466855 2 1 0 -0.370990 -1.245242 2.300093 3 6 0 -0.814190 0.705779 1.466799 4 6 0 -1.103058 -1.366406 0.287054 5 1 0 -0.964038 -2.445322 0.238394 6 6 0 -1.102883 1.366377 0.286830 7 1 0 -0.964040 2.445324 0.238246 8 1 0 -0.371261 1.245470 2.300039 9 6 0 -2.082874 -0.778861 -0.707345 10 6 0 -2.082421 0.778815 -0.707843 11 1 0 -3.087503 1.140240 -0.450220 12 1 0 -1.881823 1.171391 -1.713806 13 1 0 -1.883258 -1.172198 -1.713199 14 1 0 -3.087986 -1.139508 -0.448729 15 6 0 0.755909 -0.691529 -0.890009 16 6 0 0.755927 0.691845 -0.889649 17 1 0 0.450771 1.346544 -1.694436 18 1 0 0.450316 -1.345988 -1.694807 19 6 0 2.587538 -0.000199 0.208038 20 8 0 1.797513 1.144014 -0.082999 21 8 0 1.797540 -1.144151 -0.083647 22 1 0 2.854887 -0.000442 1.268435 23 1 0 3.495267 -0.000056 -0.421237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532813 0.9989061 0.9273250 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1230097103 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000060 0.000048 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586515 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002267 0.000000378 -0.000006430 2 1 -0.000001755 -0.000001400 -0.000001195 3 6 -0.000010346 0.000001456 -0.000002806 4 6 -0.000001814 0.000002575 0.000006105 5 1 0.000004810 0.000001091 0.000006063 6 6 0.000012050 -0.000009909 0.000012601 7 1 0.000000143 -0.000000586 0.000000803 8 1 -0.000001334 0.000000819 -0.000001075 9 6 -0.000001084 -0.000003745 -0.000003737 10 6 -0.000001328 0.000006617 -0.000004592 11 1 -0.000000828 0.000001430 -0.000000299 12 1 -0.000000214 0.000000887 -0.000001848 13 1 -0.000002993 -0.000002836 -0.000001931 14 1 -0.000000134 0.000000663 -0.000002732 15 6 -0.000030223 -0.000004022 0.000010698 16 6 -0.000022618 0.000003498 -0.000018623 17 1 0.000004937 0.000001078 0.000001714 18 1 -0.000006841 -0.000005062 -0.000005230 19 6 0.000010101 -0.000033301 -0.000017013 20 8 0.000004634 0.000020753 0.000014961 21 8 0.000047495 0.000021660 0.000009835 22 1 0.000002743 0.000003679 0.000002001 23 1 -0.000003132 -0.000005725 0.000002731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047495 RMS 0.000010722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029807 RMS 0.000005584 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03877 0.00047 0.00212 0.00300 0.00530 Eigenvalues --- 0.01345 0.01450 0.01497 0.01610 0.02303 Eigenvalues --- 0.02413 0.02529 0.02777 0.03192 0.03555 Eigenvalues --- 0.03627 0.04080 0.04360 0.04644 0.05129 Eigenvalues --- 0.05190 0.05471 0.06472 0.07202 0.07458 Eigenvalues --- 0.07504 0.07953 0.08524 0.09086 0.09497 Eigenvalues --- 0.09570 0.10237 0.10657 0.10971 0.11805 Eigenvalues --- 0.11868 0.12641 0.14567 0.18600 0.18935 Eigenvalues --- 0.23110 0.25494 0.25808 0.25892 0.28657 Eigenvalues --- 0.29167 0.29885 0.30413 0.31510 0.31888 Eigenvalues --- 0.31916 0.32785 0.33995 0.35270 0.35271 Eigenvalues --- 0.35973 0.36064 0.37672 0.38792 0.39178 Eigenvalues --- 0.41537 0.41582 0.43839 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56377 0.56163 0.17449 -0.17362 -0.15498 D73 R17 D12 D9 D17 1 0.15404 -0.12224 -0.11718 0.11714 -0.11306 RFO step: Lambda0=2.493351973D-09 Lambda=-1.40989559D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086368 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R2 2.66726 0.00000 0.00000 -0.00003 -0.00003 2.66723 R3 2.61302 0.00000 0.00000 0.00005 0.00005 2.61307 R4 2.61306 0.00000 0.00000 -0.00002 -0.00002 2.61304 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R7 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R8 4.34912 0.00000 0.00000 -0.00083 -0.00083 4.34829 R9 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34812 0.00000 0.00000 0.00024 0.00024 4.34837 R12 2.94358 0.00000 0.00000 -0.00003 -0.00003 2.94355 R13 2.07552 0.00000 0.00000 0.00002 0.00002 2.07554 R14 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R15 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R16 2.07553 0.00000 0.00000 -0.00002 -0.00002 2.07551 R17 2.61420 -0.00001 0.00000 0.00005 0.00005 2.61425 R18 2.04353 0.00000 0.00000 0.00004 0.00004 2.04357 R19 2.63214 -0.00003 0.00000 -0.00006 -0.00006 2.63208 R20 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R21 2.63211 -0.00002 0.00000 0.00007 0.00007 2.63218 R22 2.68452 -0.00002 0.00000 -0.00032 -0.00032 2.68420 R23 2.68434 0.00002 0.00000 0.00024 0.00024 2.68458 R24 2.06657 0.00000 0.00000 -0.00003 -0.00003 2.06654 R25 2.08724 0.00000 0.00000 0.00002 0.00002 2.08726 A1 2.09025 0.00000 0.00000 -0.00003 -0.00003 2.09022 A2 2.09671 0.00000 0.00000 -0.00007 -0.00007 2.09664 A3 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 A4 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06892 A5 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A6 2.09667 0.00000 0.00000 0.00005 0.00005 2.09671 A7 2.07704 0.00000 0.00000 -0.00013 -0.00013 2.07691 A8 2.10599 0.00000 0.00000 0.00020 0.00020 2.10619 A9 1.69859 -0.00001 0.00000 -0.00019 -0.00019 1.69840 A10 2.02373 0.00000 0.00000 -0.00009 -0.00009 2.02363 A11 1.73612 0.00000 0.00000 0.00030 0.00030 1.73642 A12 1.64386 0.00000 0.00000 -0.00004 -0.00004 1.64382 A13 2.07694 0.00000 0.00000 0.00006 0.00006 2.07700 A14 2.10609 0.00000 0.00000 -0.00012 -0.00012 2.10597 A15 1.69875 -0.00001 0.00000 -0.00022 -0.00022 1.69853 A16 2.02364 0.00000 0.00000 0.00008 0.00008 2.02373 A17 1.73620 0.00000 0.00000 -0.00009 -0.00009 1.73611 A18 1.64381 0.00000 0.00000 0.00025 0.00025 1.64406 A19 1.96919 0.00000 0.00000 -0.00003 -0.00003 1.96915 A20 1.92279 0.00000 0.00000 -0.00009 -0.00009 1.92269 A21 1.88591 0.00000 0.00000 0.00013 0.00013 1.88604 A22 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93668 A23 1.90560 0.00000 0.00000 0.00004 0.00004 1.90564 A24 1.83825 0.00000 0.00000 -0.00002 -0.00002 1.83822 A25 1.96915 0.00000 0.00000 0.00005 0.00005 1.96920 A26 1.88600 0.00000 0.00000 -0.00010 -0.00010 1.88590 A27 1.92273 0.00000 0.00000 0.00005 0.00005 1.92278 A28 1.90563 0.00000 0.00000 -0.00002 -0.00002 1.90561 A29 1.93668 0.00000 0.00000 -0.00003 -0.00003 1.93666 A30 1.83823 0.00000 0.00000 0.00004 0.00004 1.83827 A31 1.86828 0.00000 0.00000 0.00011 0.00011 1.86839 A32 1.54569 0.00001 0.00000 0.00038 0.00038 1.54608 A33 1.78511 -0.00002 0.00000 -0.00019 -0.00019 1.78492 A34 2.22106 -0.00001 0.00000 -0.00028 -0.00028 2.22078 A35 1.90159 0.00001 0.00000 -0.00003 -0.00003 1.90157 A36 2.03255 0.00000 0.00000 0.00013 0.00013 2.03268 A37 1.86845 0.00000 0.00000 -0.00008 -0.00008 1.86837 A38 1.54587 0.00000 0.00000 0.00022 0.00022 1.54609 A39 1.78527 -0.00001 0.00000 -0.00063 -0.00063 1.78464 A40 2.22084 0.00000 0.00000 0.00015 0.00015 2.22098 A41 1.90159 0.00000 0.00000 -0.00006 -0.00006 1.90153 A42 2.03250 0.00000 0.00000 0.00015 0.00015 2.03265 A43 1.87265 0.00001 0.00000 -0.00007 -0.00007 1.87258 A44 1.91218 0.00000 0.00000 0.00014 0.00014 1.91232 A45 1.91794 0.00000 0.00000 -0.00002 -0.00002 1.91792 A46 1.91229 -0.00001 0.00000 -0.00021 -0.00021 1.91208 A47 1.91790 0.00001 0.00000 0.00008 0.00008 1.91798 A48 1.93000 0.00000 0.00000 0.00007 0.00007 1.93007 A49 1.84735 -0.00001 0.00000 -0.00012 -0.00012 1.84723 A50 1.84739 -0.00002 0.00000 -0.00028 -0.00028 1.84712 D1 2.89280 0.00000 0.00000 0.00041 0.00041 2.89320 D2 -0.00009 0.00000 0.00000 0.00020 0.00020 0.00011 D3 -0.00034 0.00000 0.00000 0.00074 0.00074 0.00040 D4 -2.89322 0.00000 0.00000 0.00053 0.00053 -2.89269 D5 0.09492 0.00000 0.00000 0.00044 0.00044 0.09536 D6 2.81004 0.00000 0.00000 0.00035 0.00035 2.81039 D7 -1.73989 0.00000 0.00000 0.00023 0.00023 -1.73966 D8 2.98712 0.00000 0.00000 0.00011 0.00011 2.98722 D9 -0.58095 0.00000 0.00000 0.00002 0.00002 -0.58094 D10 1.15230 0.00000 0.00000 -0.00010 -0.00010 1.15220 D11 -2.98717 0.00000 0.00000 -0.00010 -0.00010 -2.98727 D12 0.58113 -0.00001 0.00000 -0.00019 -0.00019 0.58094 D13 -1.15219 0.00000 0.00000 -0.00032 -0.00032 -1.15252 D14 -0.09523 0.00000 0.00000 0.00011 0.00011 -0.09512 D15 -2.81012 0.00000 0.00000 0.00001 0.00001 -2.81010 D16 1.73975 0.00000 0.00000 -0.00012 -0.00012 1.73963 D17 0.55099 0.00000 0.00000 -0.00138 -0.00138 0.54961 D18 2.72601 0.00000 0.00000 -0.00149 -0.00149 2.72453 D19 -1.55751 0.00000 0.00000 -0.00149 -0.00149 -1.55900 D20 -3.00468 0.00000 0.00000 -0.00148 -0.00148 -3.00616 D21 -0.82966 0.00000 0.00000 -0.00158 -0.00158 -0.83125 D22 1.17000 0.00000 0.00000 -0.00159 -0.00159 1.16841 D23 -1.21296 0.00000 0.00000 -0.00117 -0.00117 -1.21413 D24 0.96206 0.00000 0.00000 -0.00128 -0.00128 0.96078 D25 2.96172 0.00000 0.00000 -0.00128 -0.00128 2.96044 D26 -0.99616 0.00000 0.00000 -0.00097 -0.00097 -0.99713 D27 3.04018 0.00000 0.00000 -0.00083 -0.00083 3.03935 D28 1.00192 0.00000 0.00000 -0.00104 -0.00104 1.00088 D29 -3.11039 0.00000 0.00000 -0.00086 -0.00086 -3.11125 D30 0.92596 0.00000 0.00000 -0.00072 -0.00072 0.92523 D31 -1.11231 0.00000 0.00000 -0.00093 -0.00093 -1.11324 D32 1.12733 0.00000 0.00000 -0.00081 -0.00081 1.12652 D33 -1.11951 0.00000 0.00000 -0.00067 -0.00067 -1.12018 D34 3.12541 0.00000 0.00000 -0.00088 -0.00088 3.12453 D35 -0.55011 0.00000 0.00000 -0.00118 -0.00118 -0.55129 D36 1.55847 0.00000 0.00000 -0.00124 -0.00124 1.55723 D37 -2.72506 0.00000 0.00000 -0.00122 -0.00122 -2.72628 D38 3.00579 0.00000 0.00000 -0.00127 -0.00127 3.00452 D39 -1.16882 0.00000 0.00000 -0.00133 -0.00133 -1.17014 D40 0.83085 0.00000 0.00000 -0.00131 -0.00131 0.82954 D41 1.21402 0.00000 0.00000 -0.00131 -0.00131 1.21271 D42 -2.96059 0.00000 0.00000 -0.00137 -0.00137 -2.96196 D43 -0.96093 0.00000 0.00000 -0.00135 -0.00135 -0.96228 D44 0.99672 0.00000 0.00000 -0.00082 -0.00082 0.99591 D45 -3.03976 0.00000 0.00000 -0.00059 -0.00059 -3.04035 D46 -1.00149 0.00000 0.00000 -0.00044 -0.00044 -1.00193 D47 3.11091 0.00000 0.00000 -0.00083 -0.00083 3.11008 D48 -0.92557 0.00000 0.00000 -0.00061 -0.00061 -0.92618 D49 1.11270 0.00000 0.00000 -0.00046 -0.00046 1.11224 D50 -1.12688 0.00000 0.00000 -0.00071 -0.00071 -1.12759 D51 1.11982 0.00000 0.00000 -0.00048 -0.00048 1.11934 D52 -3.12510 0.00000 0.00000 -0.00033 -0.00033 -3.12543 D53 -0.00064 0.00000 0.00000 0.00180 0.00180 0.00116 D54 -2.09799 0.00000 0.00000 0.00191 0.00191 -2.09608 D55 2.16666 0.00000 0.00000 0.00188 0.00188 2.16854 D56 -2.16805 0.00000 0.00000 0.00196 0.00196 -2.16609 D57 2.01779 0.00000 0.00000 0.00206 0.00206 2.01985 D58 -0.00075 0.00000 0.00000 0.00204 0.00204 0.00129 D59 2.09659 0.00000 0.00000 0.00197 0.00197 2.09856 D60 -0.00075 0.00000 0.00000 0.00207 0.00207 0.00132 D61 -2.01929 0.00000 0.00000 0.00205 0.00205 -2.01724 D62 -0.00033 0.00000 0.00000 0.00103 0.00103 0.00071 D63 -1.77296 -0.00001 0.00000 0.00073 0.00073 -1.77223 D64 1.91817 -0.00001 0.00000 0.00025 0.00025 1.91841 D65 1.77204 0.00001 0.00000 0.00151 0.00151 1.77355 D66 -0.00059 0.00000 0.00000 0.00120 0.00120 0.00061 D67 -2.59265 -0.00001 0.00000 0.00072 0.00072 -2.59193 D68 -1.91855 0.00002 0.00000 0.00121 0.00121 -1.91734 D69 2.59200 0.00001 0.00000 0.00091 0.00091 2.59291 D70 -0.00006 0.00000 0.00000 0.00042 0.00042 0.00036 D71 -2.15990 0.00000 0.00000 -0.00128 -0.00128 -2.16118 D72 -0.18639 0.00000 0.00000 -0.00125 -0.00125 -0.18763 D73 2.47279 0.00000 0.00000 -0.00165 -0.00165 2.47113 D74 2.16024 0.00000 0.00000 0.00023 0.00023 2.16047 D75 0.18646 0.00000 0.00000 0.00063 0.00063 0.18709 D76 -2.47217 0.00000 0.00000 0.00019 0.00019 -2.47198 D77 -0.30024 -0.00001 0.00000 -0.00141 -0.00141 -0.30166 D78 -2.37495 0.00000 0.00000 -0.00120 -0.00120 -2.37616 D79 1.78441 0.00000 0.00000 -0.00137 -0.00137 1.78304 D80 0.30021 0.00001 0.00000 0.00165 0.00165 0.30186 D81 2.37485 0.00000 0.00000 0.00166 0.00166 2.37652 D82 -1.78447 0.00000 0.00000 0.00167 0.00167 -1.78280 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003711 0.001800 NO RMS Displacement 0.000864 0.001200 YES Predicted change in Energy=-6.925274D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785449 0.705712 1.529199 2 1 0 0.318838 1.245390 2.349416 3 6 0 0.784993 -0.705725 1.529066 4 6 0 1.108058 1.366420 0.358105 5 1 0 0.970952 2.445415 0.305774 6 6 0 1.107646 -1.366371 0.357966 7 1 0 0.969950 -2.445268 0.305255 8 1 0 0.317948 -1.245282 2.349119 9 6 0 2.115410 0.778772 -0.608337 10 6 0 2.115802 -0.778889 -0.607743 11 1 0 3.113008 -1.139564 -0.320182 12 1 0 1.945293 -1.172242 -1.618928 13 1 0 1.943400 1.171294 -1.619604 14 1 0 3.112803 1.140191 -0.322372 15 6 0 -0.716712 0.692091 -0.870781 16 6 0 -0.716503 -0.691311 -0.871520 17 1 0 -0.388288 -1.345446 -1.667639 18 1 0 -0.389126 1.347005 -1.666533 19 6 0 -2.578739 -0.000481 0.173722 20 8 0 -1.780423 -1.144206 -0.094921 21 8 0 -1.780429 1.143867 -0.093352 22 1 0 -2.877247 -0.001084 1.225757 23 1 0 -3.467472 -0.000104 -0.482129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087076 0.000000 3 C 1.411437 2.167285 0.000000 4 C 1.382777 2.145422 2.401938 0.000000 5 H 2.134888 2.458004 3.385367 1.088929 0.000000 6 C 2.401901 3.377779 1.382763 2.732791 3.814594 7 H 3.385374 4.268899 2.134932 3.814556 4.890683 8 H 2.167304 2.490673 1.087078 3.377780 4.268831 9 C 2.518570 3.491949 2.922710 1.514628 2.218802 10 C 2.922396 4.008936 2.518403 2.559445 3.541374 11 H 3.498969 4.541161 3.004594 3.280222 4.222831 12 H 3.844821 4.923215 3.387300 3.324819 4.212037 13 H 3.387119 4.289267 3.844376 2.155737 2.505219 14 H 3.005605 3.867267 3.500561 2.129138 2.585673 15 C 2.831356 3.427560 3.157257 2.301014 2.703079 16 C 3.157687 3.898355 2.831522 3.012517 3.751343 17 H 3.975510 4.832100 3.464788 3.700934 4.484699 18 H 3.464619 4.079140 3.975438 2.518153 2.635586 19 C 3.695103 3.831682 3.694458 3.936354 4.312789 20 O 3.555793 4.011465 3.067729 3.853803 4.540484 21 O 3.067309 3.222475 3.554521 2.932013 3.069760 22 H 3.742590 3.609884 3.741726 4.301807 4.651920 23 H 4.757200 4.889278 4.756707 4.848593 5.128446 6 7 8 9 10 6 C 0.000000 7 H 1.088925 0.000000 8 H 2.145455 2.458140 0.000000 9 C 2.559487 3.541351 4.009266 0.000000 10 C 1.514631 2.218865 3.491823 1.557661 0.000000 11 H 2.129038 2.586258 3.866355 2.181341 1.098726 12 H 2.155794 2.504869 4.289403 2.203790 1.098315 13 H 3.324005 4.210962 4.922671 1.098326 2.203814 14 H 3.281214 4.223890 4.542968 1.098722 2.181355 15 C 3.012535 3.751121 3.897652 2.845577 3.202515 16 C 2.301057 2.702830 3.427753 3.201585 2.845909 17 H 2.518200 2.635665 4.079601 3.450062 2.777559 18 H 3.701531 4.485128 4.831704 2.777656 3.451829 19 C 3.935611 4.311320 3.830493 4.822228 4.822376 20 O 2.931792 3.068787 3.222841 4.374810 3.946772 21 O 3.853046 4.539313 4.009599 3.946653 4.375180 22 H 4.300749 4.649977 3.608218 5.375751 5.375615 23 H 4.848107 5.127330 4.888336 5.638364 5.638725 11 12 13 14 15 11 H 0.000000 12 H 1.746816 0.000000 13 H 2.897679 2.343536 0.000000 14 H 2.279756 2.896805 1.746791 0.000000 15 C 4.280756 3.334925 2.804740 3.894448 0.000000 16 C 3.894877 2.806256 3.332268 4.280134 1.383401 17 H 3.757273 2.340507 3.431189 4.499530 2.212329 18 H 4.501181 3.434878 2.339606 3.756733 1.081409 19 C 5.825584 5.005345 5.003880 5.825880 2.244501 20 O 4.898615 4.025462 4.642527 5.404984 2.259519 21 O 5.404742 4.644647 4.024562 4.898589 1.392835 22 H 6.290407 5.720204 5.719195 6.291256 3.089316 23 H 6.680367 5.653693 5.651863 6.680255 2.863016 16 17 18 19 20 16 C 0.000000 17 H 1.081399 0.000000 18 H 2.212228 2.692452 0.000000 19 C 2.244481 3.161901 3.161749 0.000000 20 O 1.392891 2.109972 3.257576 1.420417 0.000000 21 O 2.259504 3.257777 2.109949 1.420619 2.288073 22 H 3.089304 4.046476 4.046409 1.093566 2.062509 23 H 2.863078 3.563250 3.562825 1.104530 2.074857 21 22 23 21 O 0.000000 22 H 2.062516 0.000000 23 H 2.075073 1.806998 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813899 -0.706384 1.466446 2 1 0 -0.370824 -1.246527 2.299311 3 6 0 -0.813297 0.705053 1.467039 4 6 0 -1.103186 -1.366467 0.286330 5 1 0 -0.964757 -2.445451 0.237369 6 6 0 -1.102495 1.366324 0.287582 7 1 0 -0.963249 2.445231 0.239347 8 1 0 -0.369675 1.244145 2.300297 9 6 0 -2.082627 -0.778219 -0.708034 10 6 0 -2.082878 0.779442 -0.706664 11 1 0 -3.087812 1.140087 -0.447357 12 1 0 -1.883681 1.173283 -1.712401 13 1 0 -1.882006 -1.170252 -1.714206 14 1 0 -3.087774 -1.139666 -0.450692 15 6 0 0.755815 -0.691731 -0.889898 16 6 0 0.755767 0.691671 -0.889945 17 1 0 0.450359 1.346243 -1.694733 18 1 0 0.450895 -1.346208 -1.694963 19 6 0 2.587498 0.000102 0.207412 20 8 0 1.797248 1.144054 -0.083216 21 8 0 1.796979 -1.144019 -0.082803 22 1 0 2.856008 0.000143 1.267501 23 1 0 3.494498 -0.000048 -0.422934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534483 0.9990799 0.9274490 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1496809552 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 -0.000066 0.000020 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586506 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 -0.000004864 -0.000000551 -0.000003898 2 1 0.000003270 0.000001067 0.000001071 3 6 0.000004759 0.000000022 0.000001085 4 6 0.000006666 0.000001272 0.000006725 5 1 -0.000004265 -0.000000532 -0.000003752 6 6 -0.000004290 0.000002500 -0.000007706 7 1 0.000003471 -0.000000352 0.000003384 8 1 0.000002073 0.000000504 -0.000000089 9 6 -0.000001696 -0.000002135 -0.000001097 10 6 0.000002119 -0.000001955 -0.000000140 11 1 0.000000249 -0.000000784 -0.000003067 12 1 -0.000002519 0.000000816 -0.000001218 13 1 0.000000500 0.000000741 -0.000000831 14 1 -0.000000217 -0.000001022 -0.000000016 15 6 0.000011712 0.000001497 -0.000019031 16 6 -0.000012001 0.000004775 0.000019197 17 1 -0.000009360 0.000003313 -0.000004559 18 1 0.000009168 0.000004855 0.000007087 19 6 0.000002298 0.000066972 0.000003448 20 8 0.000034208 -0.000043431 -0.000000511 21 8 -0.000040357 -0.000041242 -0.000001011 22 1 -0.000000316 -0.000006601 0.000001987 23 1 -0.000000610 0.000010270 0.000002942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066972 RMS 0.000013575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041925 RMS 0.000005484 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03850 0.00022 0.00198 0.00348 0.00539 Eigenvalues --- 0.01345 0.01451 0.01497 0.01611 0.02309 Eigenvalues --- 0.02412 0.02529 0.02754 0.03190 0.03556 Eigenvalues --- 0.03628 0.04080 0.04359 0.04642 0.05088 Eigenvalues --- 0.05190 0.05467 0.06225 0.07201 0.07453 Eigenvalues --- 0.07504 0.07954 0.08524 0.09060 0.09483 Eigenvalues --- 0.09563 0.10266 0.10656 0.10970 0.11806 Eigenvalues --- 0.11868 0.12640 0.14567 0.18598 0.18914 Eigenvalues --- 0.23088 0.25485 0.25797 0.25892 0.28657 Eigenvalues --- 0.29155 0.29884 0.30413 0.31510 0.31858 Eigenvalues --- 0.31916 0.32789 0.33995 0.35270 0.35271 Eigenvalues --- 0.35973 0.36064 0.37719 0.38792 0.39195 Eigenvalues --- 0.41537 0.41569 0.43838 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56921 0.55437 0.17835 -0.17306 -0.15715 D73 R17 D12 D9 D63 1 0.15157 -0.12216 -0.11864 0.11515 0.11509 RFO step: Lambda0=1.670196967D-11 Lambda=-6.23382047D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043777 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.61307 0.00000 0.00000 -0.00002 -0.00002 2.61305 R4 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34829 0.00000 0.00000 0.00019 0.00019 4.34848 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34837 0.00000 0.00000 -0.00015 -0.00015 4.34822 R12 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R13 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R14 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R17 2.61425 0.00000 0.00000 -0.00001 -0.00001 2.61424 R18 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04355 R19 2.63208 0.00001 0.00000 0.00005 0.00005 2.63213 R20 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R21 2.63218 -0.00001 0.00000 -0.00005 -0.00005 2.63213 R22 2.68420 0.00004 0.00000 0.00022 0.00022 2.68442 R23 2.68458 -0.00004 0.00000 -0.00021 -0.00021 2.68437 R24 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R25 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 A1 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 A2 2.09664 0.00000 0.00000 0.00003 0.00003 2.09667 A3 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06894 A4 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A5 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A6 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09669 A7 2.07691 0.00000 0.00000 0.00005 0.00005 2.07695 A8 2.10619 0.00000 0.00000 -0.00009 -0.00009 2.10609 A9 1.69840 0.00000 0.00000 0.00006 0.00006 1.69846 A10 2.02363 0.00000 0.00000 0.00005 0.00005 2.02368 A11 1.73642 0.00000 0.00000 -0.00014 -0.00014 1.73628 A12 1.64382 0.00000 0.00000 0.00006 0.00006 1.64388 A13 2.07700 0.00000 0.00000 -0.00005 -0.00005 2.07695 A14 2.10597 0.00000 0.00000 0.00008 0.00008 2.10604 A15 1.69853 0.00000 0.00000 0.00000 0.00000 1.69853 A16 2.02373 0.00000 0.00000 -0.00004 -0.00004 2.02369 A17 1.73611 0.00000 0.00000 0.00012 0.00012 1.73622 A18 1.64406 0.00000 0.00000 -0.00008 -0.00008 1.64398 A19 1.96915 0.00000 0.00000 0.00002 0.00002 1.96918 A20 1.92269 0.00000 0.00000 0.00004 0.00004 1.92273 A21 1.88604 0.00000 0.00000 -0.00006 -0.00006 1.88598 A22 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A23 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90562 A24 1.83822 0.00000 0.00000 0.00002 0.00002 1.83824 A25 1.96920 0.00000 0.00000 -0.00002 -0.00003 1.96918 A26 1.88590 0.00000 0.00000 0.00006 0.00006 1.88596 A27 1.92278 0.00000 0.00000 -0.00003 -0.00003 1.92275 A28 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A29 1.93666 0.00000 0.00000 0.00001 0.00001 1.93666 A30 1.83827 0.00000 0.00000 -0.00001 -0.00001 1.83825 A31 1.86839 0.00000 0.00000 -0.00004 -0.00004 1.86835 A32 1.54608 0.00000 0.00000 -0.00009 -0.00009 1.54598 A33 1.78492 0.00000 0.00000 -0.00005 -0.00005 1.78487 A34 2.22078 0.00001 0.00000 0.00014 0.00014 2.22092 A35 1.90157 -0.00001 0.00000 -0.00002 -0.00002 1.90155 A36 2.03268 0.00000 0.00000 -0.00002 -0.00002 2.03265 A37 1.86837 0.00000 0.00000 0.00004 0.00004 1.86841 A38 1.54609 0.00000 0.00000 -0.00001 -0.00001 1.54608 A39 1.78464 0.00000 0.00000 0.00015 0.00015 1.78479 A40 2.22098 0.00000 0.00000 -0.00011 -0.00011 2.22087 A41 1.90153 0.00001 0.00000 0.00003 0.00003 1.90156 A42 2.03265 0.00000 0.00000 0.00000 0.00000 2.03265 A43 1.87258 0.00000 0.00000 0.00001 0.00001 1.87259 A44 1.91232 0.00000 0.00000 -0.00012 -0.00012 1.91219 A45 1.91792 0.00001 0.00000 0.00003 0.00003 1.91796 A46 1.91208 0.00001 0.00000 0.00014 0.00014 1.91221 A47 1.91798 -0.00001 0.00000 -0.00003 -0.00003 1.91795 A48 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 A49 1.84723 -0.00001 0.00000 -0.00004 -0.00004 1.84719 A50 1.84712 0.00001 0.00000 0.00009 0.00009 1.84721 D1 2.89320 0.00000 0.00000 -0.00019 -0.00019 2.89301 D2 0.00011 0.00000 0.00000 -0.00008 -0.00008 0.00003 D3 0.00040 0.00000 0.00000 -0.00038 -0.00038 0.00002 D4 -2.89269 0.00000 0.00000 -0.00026 -0.00026 -2.89296 D5 0.09536 0.00000 0.00000 -0.00019 -0.00019 0.09517 D6 2.81039 0.00000 0.00000 -0.00016 -0.00016 2.81022 D7 -1.73966 0.00000 0.00000 -0.00008 -0.00008 -1.73973 D8 2.98722 0.00000 0.00000 0.00000 0.00000 2.98722 D9 -0.58094 0.00000 0.00000 0.00002 0.00002 -0.58091 D10 1.15220 0.00000 0.00000 0.00011 0.00011 1.15231 D11 -2.98727 0.00000 0.00000 0.00002 0.00002 -2.98725 D12 0.58094 0.00000 0.00000 0.00006 0.00006 0.58100 D13 -1.15252 0.00000 0.00000 0.00014 0.00014 -1.15237 D14 -0.09512 0.00000 0.00000 -0.00009 -0.00009 -0.09522 D15 -2.81010 0.00000 0.00000 -0.00005 -0.00005 -2.81015 D16 1.73963 0.00000 0.00000 0.00003 0.00003 1.73966 D17 0.54961 0.00000 0.00000 0.00069 0.00069 0.55030 D18 2.72453 0.00000 0.00000 0.00072 0.00072 2.72525 D19 -1.55900 0.00000 0.00000 0.00073 0.00073 -1.55827 D20 -3.00616 0.00000 0.00000 0.00071 0.00071 -3.00545 D21 -0.83125 0.00000 0.00000 0.00075 0.00075 -0.83050 D22 1.16841 0.00000 0.00000 0.00076 0.00076 1.16917 D23 -1.21413 0.00000 0.00000 0.00060 0.00060 -1.21353 D24 0.96078 0.00000 0.00000 0.00063 0.00063 0.96142 D25 2.96044 0.00000 0.00000 0.00064 0.00064 2.96108 D26 -0.99713 0.00000 0.00000 0.00055 0.00055 -0.99658 D27 3.03935 0.00000 0.00000 0.00044 0.00044 3.03979 D28 1.00088 0.00000 0.00000 0.00049 0.00049 1.00137 D29 -3.11125 0.00000 0.00000 0.00052 0.00052 -3.11073 D30 0.92523 0.00000 0.00000 0.00041 0.00041 0.92564 D31 -1.11324 0.00000 0.00000 0.00046 0.00046 -1.11278 D32 1.12652 0.00000 0.00000 0.00048 0.00048 1.12700 D33 -1.12018 0.00000 0.00000 0.00037 0.00037 -1.11982 D34 3.12453 0.00000 0.00000 0.00042 0.00042 3.12495 D35 -0.55129 0.00000 0.00000 0.00065 0.00065 -0.55064 D36 1.55723 0.00000 0.00000 0.00068 0.00068 1.55791 D37 -2.72628 0.00000 0.00000 0.00068 0.00068 -2.72560 D38 3.00452 0.00000 0.00000 0.00069 0.00069 3.00522 D39 -1.17014 0.00000 0.00000 0.00073 0.00073 -1.16942 D40 0.82954 0.00000 0.00000 0.00073 0.00073 0.83026 D41 1.21271 0.00000 0.00000 0.00061 0.00061 1.21332 D42 -2.96196 0.00000 0.00000 0.00064 0.00064 -2.96132 D43 -0.96228 0.00000 0.00000 0.00064 0.00064 -0.96164 D44 0.99591 0.00000 0.00000 0.00053 0.00053 0.99643 D45 -3.04035 0.00000 0.00000 0.00041 0.00041 -3.03994 D46 -1.00193 0.00000 0.00000 0.00042 0.00042 -1.00152 D47 3.11008 0.00000 0.00000 0.00050 0.00050 3.11058 D48 -0.92618 0.00000 0.00000 0.00039 0.00039 -0.92580 D49 1.11224 0.00000 0.00000 0.00039 0.00039 1.11263 D50 -1.12759 0.00000 0.00000 0.00046 0.00046 -1.12712 D51 1.11934 0.00000 0.00000 0.00035 0.00035 1.11969 D52 -3.12543 0.00000 0.00000 0.00036 0.00036 -3.12507 D53 0.00116 0.00000 0.00000 -0.00094 -0.00094 0.00022 D54 -2.09608 0.00000 0.00000 -0.00100 -0.00100 -2.09708 D55 2.16854 0.00000 0.00000 -0.00099 -0.00099 2.16755 D56 -2.16609 0.00000 0.00000 -0.00100 -0.00100 -2.16709 D57 2.01985 0.00000 0.00000 -0.00106 -0.00106 2.01879 D58 0.00129 0.00000 0.00000 -0.00105 -0.00105 0.00024 D59 2.09856 0.00000 0.00000 -0.00101 -0.00101 2.09755 D60 0.00132 0.00000 0.00000 -0.00107 -0.00107 0.00025 D61 -2.01724 0.00000 0.00000 -0.00106 -0.00106 -2.01830 D62 0.00071 0.00000 0.00000 -0.00062 -0.00062 0.00009 D63 -1.77223 0.00000 0.00000 -0.00058 -0.00058 -1.77281 D64 1.91841 0.00000 0.00000 -0.00042 -0.00042 1.91799 D65 1.77355 -0.00001 0.00000 -0.00071 -0.00071 1.77284 D66 0.00061 -0.00001 0.00000 -0.00067 -0.00067 -0.00006 D67 -2.59193 0.00000 0.00000 -0.00051 -0.00051 -2.59244 D68 -1.91734 -0.00001 0.00000 -0.00053 -0.00053 -1.91788 D69 2.59291 -0.00001 0.00000 -0.00050 -0.00050 2.59241 D70 0.00036 0.00000 0.00000 -0.00034 -0.00034 0.00003 D71 -2.16118 0.00000 0.00000 0.00043 0.00043 -2.16075 D72 -0.18763 0.00000 0.00000 0.00036 0.00036 -0.18728 D73 2.47113 0.00000 0.00000 0.00057 0.00057 2.47170 D74 2.16047 0.00000 0.00000 0.00026 0.00025 2.16073 D75 0.18709 0.00000 0.00000 0.00013 0.00013 0.18723 D76 -2.47198 0.00000 0.00000 0.00032 0.00032 -2.47166 D77 -0.30166 0.00000 0.00000 0.00009 0.00009 -0.30157 D78 -2.37616 0.00000 0.00000 -0.00001 -0.00001 -2.37617 D79 1.78304 -0.00001 0.00000 0.00007 0.00007 1.78311 D80 0.30186 0.00000 0.00000 -0.00028 -0.00028 0.30159 D81 2.37652 0.00000 0.00000 -0.00035 -0.00035 2.37617 D82 -1.78280 -0.00001 0.00000 -0.00030 -0.00030 -1.78310 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001875 0.001800 NO RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-3.116068D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785254 0.705648 1.529203 2 1 0 0.318502 1.245217 2.349414 3 6 0 0.785210 -0.705789 1.529083 4 6 0 1.107871 1.366421 0.358159 5 1 0 0.970477 2.445372 0.305732 6 6 0 1.107813 -1.366368 0.357920 7 1 0 0.970381 -2.445305 0.305305 8 1 0 0.318397 -1.245467 2.349187 9 6 0 2.115556 0.778920 -0.608028 10 6 0 2.115644 -0.778741 -0.608039 11 1 0 3.112927 -1.139730 -0.321145 12 1 0 1.944535 -1.171678 -1.619290 13 1 0 1.944161 1.171857 -1.619232 14 1 0 3.112870 1.140019 -0.321380 15 6 0 -0.716656 0.691777 -0.871102 16 6 0 -0.716561 -0.691621 -0.871256 17 1 0 -0.388576 -1.346027 -1.667255 18 1 0 -0.388726 1.346444 -1.666905 19 6 0 -2.578763 -0.000154 0.173708 20 8 0 -1.780414 -1.144130 -0.094385 21 8 0 -1.780551 1.143951 -0.094098 22 1 0 -2.877164 -0.000316 1.225777 23 1 0 -3.467574 -0.000117 -0.482035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087078 0.000000 3 C 1.411437 2.167299 0.000000 4 C 1.382768 2.145435 2.401922 0.000000 5 H 2.134908 2.458065 3.385370 1.088927 0.000000 6 C 2.401915 3.377785 1.382772 2.732788 3.814570 7 H 3.385366 4.268873 2.134909 3.814571 4.890677 8 H 2.167297 2.490684 1.087077 3.377783 4.268865 9 C 2.518497 3.491891 2.922572 1.514630 2.218835 10 C 2.922525 4.009071 2.518465 2.559466 3.541369 11 H 3.499610 4.541879 3.004982 3.280624 4.223272 12 H 3.844645 4.923005 3.387232 3.324493 4.211597 13 H 3.387191 4.289325 3.844556 2.155763 2.505073 14 H 3.005184 3.866872 3.499889 2.129097 2.585936 15 C 2.831500 3.427766 3.157481 2.301114 2.703045 16 C 3.157533 3.898130 2.831457 3.012566 3.751283 17 H 3.975499 4.831991 3.464716 3.701220 4.484909 18 H 3.464673 4.079368 3.975441 2.518151 2.635596 19 C 3.694879 3.831291 3.694763 3.936091 4.312207 20 O 3.555330 4.010809 3.067608 3.853550 4.540046 21 O 3.067666 3.222892 3.555192 2.932066 3.069481 22 H 3.742160 3.609183 3.742015 4.301306 4.651044 23 H 4.757072 4.889002 4.756968 4.848510 5.128088 6 7 8 9 10 6 C 0.000000 7 H 1.088927 0.000000 8 H 2.145446 2.458078 0.000000 9 C 2.559465 3.541359 4.009120 0.000000 10 C 1.514630 2.218841 3.491864 1.557661 0.000000 11 H 2.129079 2.586014 3.866685 2.181345 1.098724 12 H 2.155775 2.505028 4.289356 2.203799 1.098320 13 H 3.324334 4.211407 4.922897 1.098322 2.203805 14 H 3.280804 4.223451 4.542196 1.098724 2.181347 15 C 3.012498 3.751175 3.898014 2.845739 3.202117 16 C 2.300978 2.702864 3.427702 3.201979 2.845744 17 H 2.518120 2.635558 4.079428 3.450803 2.777565 18 H 3.701202 4.484879 4.831876 2.777541 3.451011 19 C 3.935900 4.311902 3.831063 4.822312 4.822321 20 O 2.931863 3.069150 3.222782 4.374989 3.946722 21 O 3.853397 4.539814 4.010554 3.946774 4.375068 22 H 4.301083 4.650682 3.608887 5.375621 5.375589 23 H 4.848333 5.127796 4.888792 5.638627 5.638657 11 12 13 14 15 11 H 0.000000 12 H 1.746809 0.000000 13 H 2.897323 2.343536 0.000000 14 H 2.279749 2.897157 1.746802 0.000000 15 C 4.280488 3.333795 2.805374 3.894662 0.000000 16 C 3.894664 2.805609 3.333386 4.280399 1.383399 17 H 3.757006 2.340108 3.432741 4.500214 2.212271 18 H 4.500411 3.433265 2.339896 3.756890 1.081402 19 C 5.825705 5.004750 5.004506 5.825786 2.244512 20 O 4.898594 4.025088 4.643427 5.404913 2.259518 21 O 5.404894 4.643771 4.024959 4.898698 1.392863 22 H 6.290662 5.719727 5.719549 6.290832 3.089286 23 H 6.680389 5.653037 5.652753 6.680417 2.863152 16 17 18 19 20 16 C 0.000000 17 H 1.081404 0.000000 18 H 2.212294 2.692472 0.000000 19 C 2.244520 3.161872 3.161874 0.000000 20 O 1.392865 2.109951 3.257695 1.420533 0.000000 21 O 2.259508 3.257669 2.109953 1.420507 2.288081 22 H 3.089281 4.046436 4.046443 1.093569 2.062523 23 H 2.863170 3.563208 3.563208 1.104529 2.074982 21 22 23 21 O 0.000000 22 H 2.062517 0.000000 23 H 2.074954 1.806987 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813719 -0.705809 1.466717 2 1 0 -0.370498 -1.245512 2.299792 3 6 0 -0.813600 0.705628 1.466786 4 6 0 -1.102952 -1.366410 0.286887 5 1 0 -0.964178 -2.445362 0.238243 6 6 0 -1.102748 1.366378 0.287015 7 1 0 -0.963821 2.445315 0.238471 8 1 0 -0.370259 1.245172 2.299900 9 6 0 -2.082737 -0.778727 -0.707474 10 6 0 -2.082744 0.778935 -0.707280 11 1 0 -3.087761 1.139940 -0.448802 12 1 0 -1.882939 1.171995 -1.713206 13 1 0 -1.882687 -1.171540 -1.713451 14 1 0 -3.087814 -1.139808 -0.449339 15 6 0 0.755814 -0.691704 -0.889925 16 6 0 0.755794 0.691694 -0.889897 17 1 0 0.450601 1.346223 -1.694810 18 1 0 0.450603 -1.346249 -1.694815 19 6 0 2.587504 -0.000013 0.207485 20 8 0 1.797157 1.144042 -0.083040 21 8 0 1.797169 -1.144039 -0.083054 22 1 0 2.855880 -0.000007 1.267611 23 1 0 3.494596 -0.000013 -0.422727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534310 0.9990599 0.9274349 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1466801077 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000152 0.000008 -0.000029 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 0.000000923 -0.000000028 -0.000000800 2 1 0.000001102 -0.000000237 -0.000000197 3 6 0.000000200 -0.000000048 -0.000000829 4 6 0.000000946 -0.000000259 0.000000265 5 1 0.000000122 -0.000000033 -0.000000342 6 6 0.000001586 -0.000000391 0.000001457 7 1 0.000000782 -0.000000096 -0.000000229 8 1 0.000001249 -0.000000056 -0.000000061 9 6 -0.000000880 0.000000392 -0.000001149 10 6 -0.000000343 0.000000339 -0.000001103 11 1 -0.000000234 -0.000000310 -0.000001961 12 1 -0.000001285 0.000000059 -0.000000910 13 1 -0.000000535 0.000000133 -0.000001022 14 1 -0.000000350 0.000000114 -0.000001395 15 6 -0.000005289 -0.000001546 0.000002182 16 6 -0.000000462 0.000000934 0.000000204 17 1 -0.000000625 -0.000000497 0.000000614 18 1 -0.000001825 -0.000000280 0.000000058 19 6 0.000003156 -0.000010260 0.000001647 20 8 -0.000005778 0.000004713 -0.000000124 21 8 0.000006497 0.000007691 -0.000000245 22 1 0.000000933 0.000000948 0.000001780 23 1 0.000000111 -0.000001282 0.000002161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010260 RMS 0.000002259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006822 RMS 0.000000930 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03832 -0.00011 0.00205 0.00359 0.00533 Eigenvalues --- 0.01345 0.01448 0.01497 0.01610 0.02309 Eigenvalues --- 0.02423 0.02531 0.02734 0.03189 0.03559 Eigenvalues --- 0.03632 0.04080 0.04359 0.04645 0.05057 Eigenvalues --- 0.05190 0.05465 0.06104 0.07202 0.07451 Eigenvalues --- 0.07505 0.07954 0.08524 0.09053 0.09496 Eigenvalues --- 0.09569 0.10288 0.10656 0.10976 0.11806 Eigenvalues --- 0.11868 0.12642 0.14567 0.18598 0.18904 Eigenvalues --- 0.23075 0.25484 0.25807 0.25892 0.28657 Eigenvalues --- 0.29153 0.29884 0.30413 0.31510 0.31852 Eigenvalues --- 0.31916 0.32794 0.33999 0.35270 0.35271 Eigenvalues --- 0.35972 0.36064 0.37756 0.38792 0.39208 Eigenvalues --- 0.41536 0.41572 0.43838 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56930 0.55320 0.17878 -0.17428 -0.15649 D73 R17 D12 D9 D63 1 0.15147 -0.12194 -0.11882 0.11494 0.11394 RFO step: Lambda0=6.420926291D-11 Lambda=-1.12910233D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06235101 RMS(Int)= 0.00228451 Iteration 2 RMS(Cart)= 0.00285599 RMS(Int)= 0.00063753 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00063753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05428 0.00000 0.00000 -0.00024 -0.00024 2.05404 R2 2.66723 0.00000 0.00000 -0.00035 0.00014 2.66737 R3 2.61305 0.00000 0.00000 0.00296 0.00319 2.61625 R4 2.61306 0.00000 0.00000 -0.00208 -0.00184 2.61122 R5 2.05428 0.00000 0.00000 0.00039 0.00039 2.05467 R6 2.05777 0.00000 0.00000 -0.00029 -0.00029 2.05748 R7 2.86224 0.00000 0.00000 0.00081 0.00071 2.86295 R8 4.34848 0.00000 0.00000 -0.07321 -0.07329 4.27519 R9 2.05777 0.00000 0.00000 0.00021 0.00021 2.05799 R10 2.86224 0.00000 0.00000 -0.00045 -0.00052 2.86172 R11 4.34822 0.00000 0.00000 0.06951 0.06943 4.41765 R12 2.94355 0.00000 0.00000 -0.00045 -0.00067 2.94288 R13 2.07553 0.00000 0.00000 -0.00144 -0.00144 2.07409 R14 2.07629 0.00000 0.00000 0.00005 0.00005 2.07634 R15 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R16 2.07552 0.00000 0.00000 0.00139 0.00139 2.07691 R17 2.61424 0.00000 0.00000 -0.00047 -0.00106 2.61319 R18 2.04355 0.00000 0.00000 0.00125 0.00125 2.04481 R19 2.63213 0.00000 0.00000 0.00283 0.00265 2.63478 R20 2.04356 0.00000 0.00000 -0.00148 -0.00148 2.04208 R21 2.63213 0.00000 0.00000 -0.00412 -0.00415 2.62798 R22 2.68442 -0.00001 0.00000 -0.01153 -0.01123 2.67319 R23 2.68437 0.00001 0.00000 0.01419 0.01441 2.69878 R24 2.06655 0.00000 0.00000 0.00098 0.00098 2.06753 R25 2.08726 0.00000 0.00000 -0.00059 -0.00059 2.08667 A1 2.09024 0.00000 0.00000 -0.00018 0.00018 2.09042 A2 2.09667 0.00000 0.00000 0.00401 0.00432 2.10100 A3 2.06894 0.00000 0.00000 -0.00478 -0.00546 2.06348 A4 2.06893 0.00000 0.00000 0.00471 0.00405 2.07297 A5 2.09024 0.00000 0.00000 0.00015 0.00051 2.09075 A6 2.09669 0.00000 0.00000 -0.00459 -0.00427 2.09242 A7 2.07695 0.00000 0.00000 -0.00143 -0.00135 2.07560 A8 2.10609 0.00000 0.00000 -0.01868 -0.02029 2.08580 A9 1.69846 0.00000 0.00000 0.02082 0.02132 1.71978 A10 2.02368 0.00000 0.00000 0.00345 0.00404 2.02772 A11 1.73628 0.00000 0.00000 -0.01345 -0.01332 1.72297 A12 1.64388 0.00000 0.00000 0.03219 0.03193 1.67581 A13 2.07695 0.00000 0.00000 0.00142 0.00154 2.07850 A14 2.10604 0.00000 0.00000 0.01813 0.01648 2.12252 A15 1.69853 0.00000 0.00000 -0.02040 -0.01990 1.67863 A16 2.02369 0.00000 0.00000 -0.00327 -0.00264 2.02105 A17 1.73622 0.00000 0.00000 0.01377 0.01394 1.75017 A18 1.64398 0.00000 0.00000 -0.03197 -0.03231 1.61167 A19 1.96918 0.00000 0.00000 -0.00009 -0.00375 1.96543 A20 1.92273 0.00000 0.00000 0.00708 0.00832 1.93105 A21 1.88598 0.00000 0.00000 -0.00923 -0.00822 1.87776 A22 1.93667 0.00000 0.00000 -0.00162 -0.00056 1.93611 A23 1.90562 0.00000 0.00000 -0.00129 -0.00022 1.90540 A24 1.83824 0.00000 0.00000 0.00517 0.00463 1.84287 A25 1.96918 0.00000 0.00000 0.00019 -0.00331 1.96586 A26 1.88596 0.00000 0.00000 0.00898 0.01007 1.89602 A27 1.92275 0.00000 0.00000 -0.00635 -0.00525 1.91750 A28 1.90562 0.00000 0.00000 0.00000 0.00114 1.90676 A29 1.93666 0.00000 0.00000 0.00194 0.00287 1.93954 A30 1.83825 0.00000 0.00000 -0.00482 -0.00534 1.83291 A31 1.86835 0.00000 0.00000 0.01637 0.01522 1.88357 A32 1.54598 0.00000 0.00000 0.03554 0.03626 1.58224 A33 1.78487 0.00000 0.00000 -0.02046 -0.01961 1.76526 A34 2.22092 0.00000 0.00000 -0.01663 -0.01731 2.20361 A35 1.90155 0.00000 0.00000 0.00422 0.00409 1.90564 A36 2.03265 0.00000 0.00000 -0.00732 -0.00727 2.02538 A37 1.86841 0.00000 0.00000 -0.01601 -0.01719 1.85122 A38 1.54608 0.00000 0.00000 -0.03202 -0.03131 1.51477 A39 1.78479 0.00000 0.00000 0.02596 0.02668 1.81147 A40 2.22087 0.00000 0.00000 0.01512 0.01447 2.23535 A41 1.90156 0.00000 0.00000 -0.00191 -0.00185 1.89971 A42 2.03265 0.00000 0.00000 0.00135 0.00155 2.03420 A43 1.87259 0.00000 0.00000 0.00171 0.00138 1.87397 A44 1.91219 0.00000 0.00000 0.00598 0.00595 1.91814 A45 1.91796 0.00000 0.00000 -0.00253 -0.00233 1.91562 A46 1.91221 0.00000 0.00000 -0.00500 -0.00496 1.90725 A47 1.91795 0.00000 0.00000 0.00141 0.00154 1.91949 A48 1.93005 0.00000 0.00000 -0.00148 -0.00148 1.92857 A49 1.84719 0.00000 0.00000 0.01181 0.01119 1.85838 A50 1.84721 0.00000 0.00000 0.00185 0.00081 1.84802 D1 2.89301 0.00000 0.00000 -0.02102 -0.02091 2.87210 D2 0.00003 0.00000 0.00000 -0.02160 -0.02159 -0.02156 D3 0.00002 0.00000 0.00000 -0.01732 -0.01730 -0.01728 D4 -2.89296 0.00000 0.00000 -0.01790 -0.01799 -2.91094 D5 0.09517 0.00000 0.00000 0.01824 0.01828 0.11345 D6 2.81022 0.00000 0.00000 -0.02502 -0.02443 2.78579 D7 -1.73973 0.00000 0.00000 0.02181 0.02137 -1.71836 D8 2.98722 0.00000 0.00000 0.01391 0.01403 3.00125 D9 -0.58091 0.00000 0.00000 -0.02935 -0.02868 -0.60960 D10 1.15231 0.00000 0.00000 0.01749 0.01712 1.16944 D11 -2.98725 0.00000 0.00000 0.01395 0.01377 -2.97348 D12 0.58100 0.00000 0.00000 -0.02830 -0.02894 0.55206 D13 -1.15237 0.00000 0.00000 0.01815 0.01850 -1.13387 D14 -0.09522 0.00000 0.00000 0.01524 0.01516 -0.08006 D15 -2.81015 0.00000 0.00000 -0.02701 -0.02755 -2.83770 D16 1.73966 0.00000 0.00000 0.01943 0.01989 1.75955 D17 0.55030 0.00000 0.00000 0.12405 0.12386 0.67416 D18 2.72525 0.00000 0.00000 0.12727 0.12672 2.85197 D19 -1.55827 0.00000 0.00000 0.13204 0.13202 -1.42625 D20 -3.00545 0.00000 0.00000 0.08111 0.08123 -2.92422 D21 -0.83050 0.00000 0.00000 0.08434 0.08410 -0.74640 D22 1.16917 0.00000 0.00000 0.08911 0.08939 1.25856 D23 -1.21353 0.00000 0.00000 0.08317 0.08363 -1.12990 D24 0.96142 0.00000 0.00000 0.08639 0.08650 1.04792 D25 2.96108 0.00000 0.00000 0.09116 0.09179 3.05288 D26 -0.99658 0.00000 0.00000 0.05777 0.05805 -0.93853 D27 3.03979 0.00000 0.00000 0.05876 0.05854 3.09833 D28 1.00137 0.00000 0.00000 0.05974 0.05961 1.06098 D29 -3.11073 0.00000 0.00000 0.05697 0.05714 -3.05359 D30 0.92564 0.00000 0.00000 0.05796 0.05762 0.98326 D31 -1.11278 0.00000 0.00000 0.05894 0.05870 -1.05408 D32 1.12700 0.00000 0.00000 0.04843 0.04819 1.17518 D33 -1.11982 0.00000 0.00000 0.04942 0.04867 -1.07115 D34 3.12495 0.00000 0.00000 0.05040 0.04974 -3.10849 D35 -0.55064 0.00000 0.00000 0.12302 0.12302 -0.42762 D36 1.55791 0.00000 0.00000 0.12929 0.12926 1.68717 D37 -2.72560 0.00000 0.00000 0.12519 0.12567 -2.59992 D38 3.00522 0.00000 0.00000 0.08110 0.08085 3.08606 D39 -1.16942 0.00000 0.00000 0.08737 0.08708 -1.08233 D40 0.83026 0.00000 0.00000 0.08327 0.08350 0.91376 D41 1.21332 0.00000 0.00000 0.08266 0.08209 1.29541 D42 -2.96132 0.00000 0.00000 0.08893 0.08833 -2.87299 D43 -0.96164 0.00000 0.00000 0.08483 0.08474 -0.87689 D44 0.99643 0.00000 0.00000 0.05755 0.05725 1.05368 D45 -3.03994 0.00000 0.00000 0.05830 0.05845 -2.98149 D46 -1.00152 0.00000 0.00000 0.05442 0.05447 -0.94704 D47 3.11058 0.00000 0.00000 0.05692 0.05678 -3.11582 D48 -0.92580 0.00000 0.00000 0.05768 0.05799 -0.86780 D49 1.11263 0.00000 0.00000 0.05380 0.05401 1.16664 D50 -1.12712 0.00000 0.00000 0.04867 0.04894 -1.07818 D51 1.11969 0.00000 0.00000 0.04943 0.05015 1.16984 D52 -3.12507 0.00000 0.00000 0.04554 0.04617 -3.07890 D53 0.00022 0.00000 0.00000 -0.15846 -0.15830 -0.15808 D54 -2.09708 0.00000 0.00000 -0.16993 -0.16966 -2.26674 D55 2.16755 0.00000 0.00000 -0.16519 -0.16549 2.00206 D56 -2.16709 0.00000 0.00000 -0.16648 -0.16603 -2.33312 D57 2.01879 0.00000 0.00000 -0.17795 -0.17739 1.84140 D58 0.00024 0.00000 0.00000 -0.17321 -0.17322 -0.17298 D59 2.09755 0.00000 0.00000 -0.17106 -0.17120 1.92635 D60 0.00025 0.00000 0.00000 -0.18253 -0.18256 -0.18231 D61 -2.01830 0.00000 0.00000 -0.17780 -0.17839 -2.19670 D62 0.00009 0.00000 0.00000 -0.06720 -0.06718 -0.06709 D63 -1.77281 0.00000 0.00000 -0.01791 -0.01727 -1.79008 D64 1.91799 0.00000 0.00000 -0.04585 -0.04560 1.87240 D65 1.77284 0.00000 0.00000 -0.01361 -0.01428 1.75856 D66 -0.00006 0.00000 0.00000 0.03568 0.03563 0.03557 D67 -2.59244 0.00000 0.00000 0.00774 0.00730 -2.58514 D68 -1.91788 0.00000 0.00000 -0.05337 -0.05372 -1.97160 D69 2.59241 0.00000 0.00000 -0.00409 -0.00381 2.58859 D70 0.00003 0.00000 0.00000 -0.03202 -0.03214 -0.03211 D71 -2.16075 0.00000 0.00000 0.04564 0.04654 -2.11421 D72 -0.18728 0.00000 0.00000 0.05612 0.05601 -0.13127 D73 2.47170 0.00000 0.00000 0.01736 0.01702 2.48872 D74 2.16073 0.00000 0.00000 -0.00985 -0.01084 2.14988 D75 0.18723 0.00000 0.00000 -0.00321 -0.00322 0.18401 D76 -2.47166 0.00000 0.00000 -0.03280 -0.03263 -2.50429 D77 -0.30157 0.00000 0.00000 0.03817 0.03807 -0.26350 D78 -2.37617 0.00000 0.00000 0.03986 0.03991 -2.33625 D79 1.78311 0.00000 0.00000 0.03946 0.03942 1.82253 D80 0.30159 0.00000 0.00000 -0.05877 -0.05851 0.24308 D81 2.37617 0.00000 0.00000 -0.05338 -0.05334 2.32283 D82 -1.78310 0.00000 0.00000 -0.05753 -0.05738 -1.84048 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.294711 0.001800 NO RMS Displacement 0.062358 0.001200 NO Predicted change in Energy=-3.200517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746491 0.693976 1.521047 2 1 0 0.243782 1.218162 2.329735 3 6 0 0.806763 -0.716215 1.530524 4 6 0 1.057253 1.354803 0.344843 5 1 0 0.888078 2.428609 0.283639 6 6 0 1.151363 -1.375044 0.365810 7 1 0 1.047051 -2.458085 0.319440 8 1 0 0.367718 -1.270139 2.356715 9 6 0 2.131885 0.794569 -0.564306 10 6 0 2.098457 -0.760369 -0.643378 11 1 0 3.108135 -1.154050 -0.462407 12 1 0 1.837525 -1.100037 -1.655533 13 1 0 2.062622 1.239650 -1.565181 14 1 0 3.104318 1.114757 -0.165426 15 6 0 -0.696215 0.659638 -0.904255 16 6 0 -0.729912 -0.722039 -0.858655 17 1 0 -0.405192 -1.421914 -1.615273 18 1 0 -0.359525 1.264467 -1.735931 19 6 0 -2.569491 0.041075 0.182787 20 8 0 -1.798264 -1.119268 -0.061916 21 8 0 -1.767633 1.168522 -0.171398 22 1 0 -2.826873 0.100131 1.244531 23 1 0 -3.483724 0.018985 -0.436075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086952 0.000000 3 C 1.411510 2.167372 0.000000 4 C 1.384458 2.149466 2.399521 0.000000 5 H 2.135458 2.463090 3.383970 1.088772 0.000000 6 C 2.404025 3.377192 1.381797 2.731550 3.813640 7 H 3.386692 4.266301 2.135082 3.812987 4.889411 8 H 2.167846 2.491531 1.087283 3.378374 4.271903 9 C 2.505621 3.481356 2.902883 1.515008 2.221746 10 C 2.937289 4.024153 2.529085 2.556294 3.534680 11 H 3.595365 4.650588 3.075677 3.339479 4.280267 12 H 3.807820 4.878157 3.370570 3.261375 4.136808 13 H 3.399230 4.298722 3.871172 2.161531 2.492251 14 H 2.929265 3.797260 3.392265 2.123317 2.615261 15 C 2.822175 3.413830 3.174911 2.262332 2.655246 16 C 3.138128 3.857239 2.840700 2.992597 3.721466 17 H 3.954727 4.791060 3.444253 3.700129 4.483853 18 H 3.486637 4.110446 3.994128 2.518936 2.643937 19 C 3.634964 3.729535 3.713351 3.860754 4.203008 20 O 3.502771 3.918358 3.079688 3.800060 4.463550 21 O 3.067635 3.209973 3.616115 2.877705 2.974505 22 H 3.632911 3.443339 3.735173 4.179722 4.488428 23 H 4.709635 4.793958 4.776641 4.797365 5.043504 6 7 8 9 10 6 C 0.000000 7 H 1.089040 0.000000 8 H 2.142151 2.454221 0.000000 9 C 2.556123 3.540852 3.988443 0.000000 10 C 1.514355 2.216915 3.500840 1.557307 0.000000 11 H 2.136291 2.561222 3.933295 2.181872 1.098720 12 H 2.152271 2.523819 4.276377 2.206118 1.099053 13 H 3.375758 4.272753 4.955099 1.097562 2.202517 14 H 3.208637 4.151222 4.420170 1.098750 2.180893 15 C 3.027630 3.775792 3.935724 2.851652 3.145579 16 C 2.337718 2.749429 3.441484 3.252173 2.836809 17 H 2.519871 2.631687 4.049336 3.529035 2.765950 18 H 3.696907 4.478884 4.868559 2.792961 3.366795 19 C 3.985430 4.398165 3.882325 4.819631 4.807765 20 O 2.991433 3.167598 3.250234 4.400141 3.956177 21 O 3.908818 4.616887 4.110736 3.937063 4.346267 22 H 4.332973 4.733661 3.649659 5.323854 5.344486 23 H 4.906156 5.218678 4.929008 5.670365 5.640134 11 12 13 14 15 11 H 0.000000 12 H 1.743823 0.000000 13 H 2.835314 2.352225 0.000000 14 H 2.288165 2.954741 1.749298 0.000000 15 C 4.237661 3.175013 2.895586 3.898340 0.000000 16 C 3.882558 2.714706 3.485061 4.307634 1.382840 17 H 3.707333 2.266055 3.629950 4.566554 2.218806 18 H 4.415400 3.228679 2.428285 3.806194 1.082064 19 C 5.837812 4.909516 5.093962 5.784995 2.252432 20 O 4.922840 3.969753 4.767676 5.388589 2.255783 21 O 5.408525 4.510674 4.076585 4.872252 1.394267 22 H 6.301661 5.622044 5.753273 6.180329 3.077342 23 H 6.695470 5.572699 5.790238 6.684031 2.898248 16 17 18 19 20 16 C 0.000000 17 H 1.080620 0.000000 18 H 2.202954 2.689477 0.000000 19 C 2.247442 3.171364 3.172085 0.000000 20 O 1.390668 2.108355 3.248767 1.414591 0.000000 21 O 2.263494 3.263645 2.107069 1.428132 2.290613 22 H 3.081655 4.044705 4.040623 1.094090 2.061984 23 H 2.882910 3.597785 3.605756 1.104219 2.067943 21 22 23 21 O 0.000000 22 H 2.065987 0.000000 23 H 2.082416 1.806232 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769789 -0.636617 1.492313 2 1 0 -0.285217 -1.117854 2.337928 3 6 0 -0.848595 0.771643 1.437980 4 6 0 -1.035955 -1.352412 0.337533 5 1 0 -0.851089 -2.425339 0.328679 6 6 0 -1.166037 1.374135 0.235650 7 1 0 -1.074407 2.455509 0.144852 8 1 0 -0.442160 1.367237 2.251776 9 6 0 -2.089542 -0.847710 -0.627081 10 6 0 -2.073876 0.702628 -0.773398 11 1 0 -3.093620 1.089355 -0.640170 12 1 0 -1.786632 1.001587 -1.791255 13 1 0 -1.984034 -1.334921 -1.604903 14 1 0 -3.069452 -1.164080 -0.243755 15 6 0 0.745621 -0.687330 -0.887946 16 6 0 0.760001 0.695363 -0.902143 17 1 0 0.449455 1.356913 -1.698165 18 1 0 0.442312 -1.332551 -1.701921 19 6 0 2.576711 0.004682 0.226361 20 8 0 1.798327 1.142133 -0.092060 21 8 0 1.800705 -1.148459 -0.101728 22 1 0 2.802346 -0.004398 1.296893 23 1 0 3.509023 0.012856 -0.365270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9524657 1.0004444 0.9292950 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3295750418 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 0.019197 -0.000333 -0.005890 Ang= 2.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490306982 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -0.000494367 -0.000291139 -0.000112894 2 1 0.000101976 0.000059795 0.000092487 3 6 0.000167030 0.000294514 0.000198385 4 6 0.000396582 0.000398847 0.000373380 5 1 0.000003208 0.000025064 -0.000071273 6 6 -0.000409086 -0.000143310 -0.000633064 7 1 -0.000049661 0.000003634 0.000173367 8 1 0.000044423 0.000058042 0.000011306 9 6 -0.000018486 -0.000741101 -0.000126985 10 6 0.000308020 0.000306379 -0.000017485 11 1 0.000054536 0.000216451 0.000320989 12 1 0.000225516 0.000085398 -0.000126827 13 1 -0.000287710 -0.000173876 -0.000083726 14 1 0.000136886 -0.000111446 -0.000166878 15 6 0.000525337 0.000939857 -0.000850640 16 6 -0.001222872 -0.000271539 0.001115660 17 1 -0.000370684 0.000240728 -0.000220065 18 1 0.000373133 0.000360483 0.000340506 19 6 0.000274734 0.005248505 -0.000780604 20 8 0.002805092 -0.003431396 0.000132045 21 8 -0.002585702 -0.003327423 0.000470679 22 1 -0.000009112 -0.000498246 -0.000054278 23 1 0.000031207 0.000751780 0.000015915 ------------------------------------------------------------------- Cartesian Forces: Max 0.005248505 RMS 0.001041056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003319364 RMS 0.000429942 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03833 0.00066 0.00134 0.00349 0.00518 Eigenvalues --- 0.01345 0.01447 0.01498 0.01609 0.02309 Eigenvalues --- 0.02431 0.02534 0.02728 0.03193 0.03559 Eigenvalues --- 0.03630 0.04078 0.04359 0.04661 0.05052 Eigenvalues --- 0.05188 0.05462 0.06096 0.07201 0.07450 Eigenvalues --- 0.07505 0.07955 0.08524 0.09039 0.09548 Eigenvalues --- 0.09670 0.10293 0.10656 0.11000 0.11802 Eigenvalues --- 0.11864 0.12657 0.14551 0.18543 0.18901 Eigenvalues --- 0.23284 0.25475 0.25831 0.25907 0.28626 Eigenvalues --- 0.29336 0.29885 0.30410 0.31506 0.31879 Eigenvalues --- 0.31913 0.32794 0.33998 0.35270 0.35272 Eigenvalues --- 0.35972 0.36064 0.37820 0.38793 0.39230 Eigenvalues --- 0.41517 0.41585 0.43832 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D73 1 0.56471 0.55728 0.17883 -0.17473 0.15280 D76 R17 D12 D63 D9 1 -0.15083 -0.12197 -0.11926 0.11521 0.11460 RFO step: Lambda0=2.661156654D-07 Lambda=-4.33039428D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03773439 RMS(Int)= 0.00083430 Iteration 2 RMS(Cart)= 0.00103757 RMS(Int)= 0.00023773 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00023773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05404 0.00005 0.00000 0.00022 0.00022 2.05426 R2 2.66737 -0.00019 0.00000 -0.00058 -0.00039 2.66697 R3 2.61625 0.00007 0.00000 -0.00210 -0.00202 2.61422 R4 2.61122 0.00023 0.00000 0.00128 0.00138 2.61260 R5 2.05467 -0.00004 0.00000 -0.00026 -0.00026 2.05441 R6 2.05748 0.00003 0.00000 0.00020 0.00020 2.05768 R7 2.86295 0.00029 0.00000 0.00008 0.00004 2.86299 R8 4.27519 0.00006 0.00000 0.04630 0.04628 4.32147 R9 2.05799 -0.00001 0.00000 -0.00015 -0.00015 2.05784 R10 2.86172 0.00024 0.00000 0.00041 0.00038 2.86210 R11 4.41765 -0.00002 0.00000 -0.04201 -0.04205 4.37560 R12 2.94288 -0.00062 0.00000 -0.00027 -0.00034 2.94254 R13 2.07409 0.00002 0.00000 0.00091 0.00091 2.07500 R14 2.07634 0.00003 0.00000 0.00000 0.00000 2.07634 R15 2.07628 0.00003 0.00000 0.00000 0.00000 2.07628 R16 2.07691 0.00004 0.00000 -0.00080 -0.00080 2.07611 R17 2.61319 0.00062 0.00000 0.00151 0.00129 2.61447 R18 2.04481 0.00006 0.00000 -0.00096 -0.00096 2.04385 R19 2.63478 0.00020 0.00000 -0.00063 -0.00068 2.63410 R20 2.04208 -0.00011 0.00000 0.00096 0.00096 2.04304 R21 2.62798 -0.00080 0.00000 0.00046 0.00044 2.62842 R22 2.67319 0.00319 0.00000 0.01451 0.01460 2.68779 R23 2.69878 -0.00332 0.00000 -0.01676 -0.01667 2.68211 R24 2.06753 -0.00008 0.00000 -0.00060 -0.00060 2.06693 R25 2.08667 -0.00005 0.00000 0.00026 0.00026 2.08693 A1 2.09042 0.00002 0.00000 0.00010 0.00024 2.09066 A2 2.10100 0.00000 0.00000 -0.00252 -0.00240 2.09860 A3 2.06348 0.00001 0.00000 0.00352 0.00326 2.06674 A4 2.07297 0.00003 0.00000 -0.00170 -0.00193 2.07105 A5 2.09075 -0.00005 0.00000 -0.00075 -0.00063 2.09012 A6 2.09242 0.00004 0.00000 0.00236 0.00247 2.09489 A7 2.07560 -0.00001 0.00000 0.00126 0.00130 2.07690 A8 2.08580 -0.00007 0.00000 0.01318 0.01254 2.09834 A9 1.71978 -0.00002 0.00000 -0.01330 -0.01310 1.70667 A10 2.02772 0.00012 0.00000 -0.00274 -0.00252 2.02520 A11 1.72297 -0.00003 0.00000 0.00774 0.00776 1.73073 A12 1.67581 -0.00003 0.00000 -0.01991 -0.01996 1.65585 A13 2.07850 0.00002 0.00000 -0.00170 -0.00167 2.07682 A14 2.12252 -0.00012 0.00000 -0.00935 -0.00997 2.11256 A15 1.67863 -0.00002 0.00000 0.01187 0.01207 1.69069 A16 2.02105 0.00005 0.00000 0.00177 0.00199 2.02304 A17 1.75017 -0.00003 0.00000 -0.00806 -0.00800 1.74216 A18 1.61167 0.00017 0.00000 0.02061 0.02045 1.63212 A19 1.96543 0.00015 0.00000 0.00516 0.00381 1.96924 A20 1.93105 0.00002 0.00000 -0.00577 -0.00531 1.92574 A21 1.87776 0.00002 0.00000 0.00414 0.00451 1.88227 A22 1.93611 -0.00011 0.00000 -0.00053 -0.00012 1.93599 A23 1.90540 -0.00017 0.00000 -0.00107 -0.00069 1.90472 A24 1.84287 0.00009 0.00000 -0.00220 -0.00240 1.84047 A25 1.96586 0.00004 0.00000 0.00386 0.00254 1.96840 A26 1.89602 0.00005 0.00000 -0.00652 -0.00611 1.88991 A27 1.91750 0.00007 0.00000 0.00292 0.00333 1.92083 A28 1.90676 -0.00012 0.00000 -0.00164 -0.00123 1.90552 A29 1.93954 -0.00010 0.00000 -0.00280 -0.00242 1.93711 A30 1.83291 0.00007 0.00000 0.00400 0.00380 1.83671 A31 1.88357 -0.00002 0.00000 -0.00858 -0.00899 1.87458 A32 1.58224 -0.00022 0.00000 -0.02529 -0.02498 1.55726 A33 1.76526 0.00033 0.00000 0.01393 0.01424 1.77950 A34 2.20361 0.00030 0.00000 0.01398 0.01369 2.21730 A35 1.90564 -0.00042 0.00000 -0.00443 -0.00445 1.90119 A36 2.02538 0.00011 0.00000 0.00379 0.00380 2.02918 A37 1.85122 -0.00013 0.00000 0.01094 0.01054 1.86175 A38 1.51477 0.00013 0.00000 0.01923 0.01952 1.53429 A39 1.81147 -0.00011 0.00000 -0.01745 -0.01722 1.79424 A40 2.23535 -0.00022 0.00000 -0.01081 -0.01107 2.22427 A41 1.89971 0.00041 0.00000 0.00329 0.00336 1.90306 A42 2.03420 -0.00017 0.00000 -0.00085 -0.00077 2.03342 A43 1.87397 0.00034 0.00000 -0.00015 -0.00024 1.87373 A44 1.91814 -0.00056 0.00000 -0.00814 -0.00816 1.90999 A45 1.91562 0.00064 0.00000 0.00220 0.00227 1.91789 A46 1.90725 0.00027 0.00000 0.00695 0.00697 1.91422 A47 1.91949 -0.00065 0.00000 -0.00134 -0.00131 1.91818 A48 1.92857 -0.00002 0.00000 0.00045 0.00044 1.92901 A49 1.85838 -0.00110 0.00000 -0.00903 -0.00922 1.84916 A50 1.84802 0.00072 0.00000 0.00321 0.00289 1.85091 D1 2.87210 0.00008 0.00000 0.01372 0.01376 2.88586 D2 -0.02156 0.00002 0.00000 0.01377 0.01378 -0.00778 D3 -0.01728 -0.00004 0.00000 0.00926 0.00926 -0.00802 D4 -2.91094 -0.00009 0.00000 0.00931 0.00928 -2.90167 D5 0.11345 -0.00010 0.00000 -0.01333 -0.01332 0.10013 D6 2.78579 0.00001 0.00000 0.01332 0.01352 2.79931 D7 -1.71836 -0.00006 0.00000 -0.01471 -0.01485 -1.73322 D8 3.00125 0.00001 0.00000 -0.00843 -0.00839 2.99285 D9 -0.60960 0.00013 0.00000 0.01821 0.01845 -0.59115 D10 1.16944 0.00006 0.00000 -0.00982 -0.00993 1.15950 D11 -2.97348 -0.00007 0.00000 -0.00845 -0.00849 -2.98197 D12 0.55206 0.00006 0.00000 0.01913 0.01889 0.57095 D13 -1.13387 -0.00011 0.00000 -0.01117 -0.01103 -1.14490 D14 -0.08006 -0.00003 0.00000 -0.00895 -0.00896 -0.08902 D15 -2.83770 0.00010 0.00000 0.01863 0.01842 -2.81929 D16 1.75955 -0.00007 0.00000 -0.01167 -0.01150 1.74805 D17 0.67416 -0.00013 0.00000 -0.07565 -0.07571 0.59845 D18 2.85197 -0.00015 0.00000 -0.07692 -0.07712 2.77485 D19 -1.42625 -0.00002 0.00000 -0.08024 -0.08024 -1.50650 D20 -2.92422 -0.00006 0.00000 -0.04882 -0.04878 -2.97300 D21 -0.74640 -0.00007 0.00000 -0.05009 -0.05020 -0.79660 D22 1.25856 0.00005 0.00000 -0.05341 -0.05332 1.20524 D23 -1.12990 -0.00008 0.00000 -0.05115 -0.05098 -1.18087 D24 1.04792 -0.00009 0.00000 -0.05242 -0.05239 0.99553 D25 3.05288 0.00003 0.00000 -0.05574 -0.05551 2.99737 D26 -0.93853 0.00006 0.00000 -0.03429 -0.03418 -0.97271 D27 3.09833 -0.00017 0.00000 -0.03641 -0.03650 3.06182 D28 1.06098 -0.00027 0.00000 -0.03613 -0.03614 1.02484 D29 -3.05359 0.00009 0.00000 -0.03409 -0.03403 -3.08763 D30 0.98326 -0.00014 0.00000 -0.03621 -0.03636 0.94691 D31 -1.05408 -0.00024 0.00000 -0.03594 -0.03600 -1.09008 D32 1.17518 -0.00003 0.00000 -0.02826 -0.02837 1.14681 D33 -1.07115 -0.00026 0.00000 -0.03038 -0.03070 -1.10185 D34 -3.10849 -0.00036 0.00000 -0.03011 -0.03034 -3.13883 D35 -0.42762 -0.00011 0.00000 -0.07533 -0.07528 -0.50290 D36 1.68717 -0.00020 0.00000 -0.07941 -0.07942 1.60775 D37 -2.59992 -0.00005 0.00000 -0.07668 -0.07649 -2.67641 D38 3.08606 0.00002 0.00000 -0.04799 -0.04804 3.03802 D39 -1.08233 -0.00007 0.00000 -0.05207 -0.05218 -1.13451 D40 0.91376 0.00008 0.00000 -0.04934 -0.04925 0.86451 D41 1.29541 -0.00004 0.00000 -0.04961 -0.04977 1.24564 D42 -2.87299 -0.00013 0.00000 -0.05369 -0.05390 -2.92689 D43 -0.87689 0.00002 0.00000 -0.05096 -0.05098 -0.92787 D44 1.05368 0.00008 0.00000 -0.03363 -0.03371 1.01997 D45 -2.98149 -0.00013 0.00000 -0.03702 -0.03694 -3.01843 D46 -0.94704 -0.00028 0.00000 -0.03421 -0.03418 -0.98122 D47 -3.11582 0.00008 0.00000 -0.03402 -0.03406 3.13331 D48 -0.86780 -0.00013 0.00000 -0.03741 -0.03728 -0.90509 D49 1.16664 -0.00028 0.00000 -0.03460 -0.03452 1.13212 D50 -1.07818 0.00017 0.00000 -0.02870 -0.02860 -1.10677 D51 1.16984 -0.00004 0.00000 -0.03209 -0.03182 1.13802 D52 -3.07890 -0.00019 0.00000 -0.02928 -0.02906 -3.10796 D53 -0.15808 0.00014 0.00000 0.09642 0.09647 -0.06161 D54 -2.26674 0.00013 0.00000 0.10329 0.10339 -2.16335 D55 2.00206 0.00019 0.00000 0.10100 0.10090 2.10296 D56 -2.33312 0.00009 0.00000 0.10056 0.10071 -2.23241 D57 1.84140 0.00008 0.00000 0.10743 0.10764 1.94904 D58 -0.17298 0.00013 0.00000 0.10515 0.10514 -0.06784 D59 1.92635 0.00015 0.00000 0.10417 0.10411 2.03046 D60 -0.18231 0.00014 0.00000 0.11104 0.11103 -0.07128 D61 -2.19670 0.00019 0.00000 0.10876 0.10854 -2.08816 D62 -0.06709 -0.00010 0.00000 0.03937 0.03936 -0.02773 D63 -1.79008 -0.00007 0.00000 0.00898 0.00924 -1.78084 D64 1.87240 -0.00011 0.00000 0.02606 0.02614 1.89854 D65 1.75856 -0.00025 0.00000 0.00542 0.00512 1.76368 D66 0.03557 -0.00023 0.00000 -0.02497 -0.02500 0.01056 D67 -2.58514 -0.00026 0.00000 -0.00789 -0.00810 -2.59324 D68 -1.97160 -0.00028 0.00000 0.02944 0.02928 -1.94232 D69 2.58859 -0.00025 0.00000 -0.00095 -0.00085 2.58775 D70 -0.03211 -0.00028 0.00000 0.01614 0.01605 -0.01606 D71 -2.11421 -0.00006 0.00000 -0.02457 -0.02427 -2.13848 D72 -0.13127 -0.00008 0.00000 -0.02932 -0.02938 -0.16065 D73 2.48872 0.00000 0.00000 -0.00381 -0.00401 2.48472 D74 2.14988 0.00002 0.00000 0.00707 0.00668 2.15656 D75 0.18401 0.00005 0.00000 0.00157 0.00154 0.18555 D76 -2.50429 0.00006 0.00000 0.01999 0.02003 -2.48426 D77 -0.26350 -0.00018 0.00000 -0.01977 -0.01979 -0.28330 D78 -2.33625 -0.00038 0.00000 -0.02351 -0.02348 -2.35973 D79 1.82253 -0.00040 0.00000 -0.02023 -0.02024 1.80229 D80 0.24308 0.00015 0.00000 0.03059 0.03070 0.27377 D81 2.32283 -0.00018 0.00000 0.02463 0.02465 2.34748 D82 -1.84048 -0.00045 0.00000 0.02879 0.02885 -1.81163 Item Value Threshold Converged? Maximum Force 0.003319 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.176047 0.001800 NO RMS Displacement 0.037704 0.001200 NO Predicted change in Energy=-2.612053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768789 0.701298 1.526013 2 1 0 0.288664 1.235061 2.342278 3 6 0 0.793136 -0.709790 1.529389 4 6 0 1.087609 1.362393 0.353381 5 1 0 0.937530 2.439407 0.297030 6 6 0 1.124400 -1.370092 0.360779 7 1 0 1.000176 -2.450837 0.311776 8 1 0 0.337835 -1.255306 2.352188 9 6 0 2.122299 0.784872 -0.590655 10 6 0 2.109449 -0.771888 -0.621929 11 1 0 3.112626 -1.146149 -0.375443 12 1 0 1.903572 -1.143433 -1.635122 13 1 0 1.991546 1.198450 -1.599394 14 1 0 3.111089 1.130240 -0.258586 15 6 0 -0.708824 0.679046 -0.885738 16 6 0 -0.722623 -0.704274 -0.866648 17 1 0 -0.395681 -1.375692 -1.648404 18 1 0 -0.375344 1.316198 -1.693571 19 6 0 -2.575329 0.018124 0.177588 20 8 0 -1.786430 -1.136588 -0.081776 21 8 0 -1.778973 1.152440 -0.128337 22 1 0 -2.854258 0.038313 1.235003 23 1 0 -3.476644 0.008391 -0.460484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087066 0.000000 3 C 1.411302 2.167424 0.000000 4 C 1.383387 2.147147 2.400761 0.000000 5 H 2.135391 2.460593 3.384819 1.088879 0.000000 6 C 2.403099 3.378109 1.382528 2.732743 3.814613 7 H 3.385833 4.267907 2.134640 3.814459 4.890667 8 H 2.167161 2.490873 1.087145 3.377831 4.270154 9 C 2.513813 3.488121 2.914666 1.515031 2.220169 10 C 2.929385 4.016171 2.522837 2.559403 3.539816 11 H 3.538667 4.585950 3.032957 3.305248 4.247290 12 H 3.831911 4.907635 3.381604 3.301380 4.183682 13 H 3.392708 4.293942 3.855756 2.158080 2.499470 14 H 2.975761 3.839475 3.457669 2.126705 2.597496 15 C 2.828494 3.424066 3.165058 2.286821 2.684827 16 C 3.150360 3.883417 2.835233 3.006081 3.740719 17 H 3.968224 4.817666 3.457612 3.701946 4.485214 18 H 3.471724 4.090914 3.982141 2.516422 2.635855 19 C 3.669891 3.790683 3.701862 3.905775 4.268144 20 O 3.534395 3.975773 3.071183 3.833323 4.511229 21 O 3.071075 3.222715 3.582137 2.914348 3.035887 22 H 3.694686 3.540653 3.734944 4.250737 4.585052 23 H 4.738142 4.851571 4.765123 4.829917 5.095939 6 7 8 9 10 6 C 0.000000 7 H 1.088963 0.000000 8 H 2.144194 2.455864 0.000000 9 C 2.558300 3.541660 4.000870 0.000000 10 C 1.514558 2.218369 3.495380 1.557127 0.000000 11 H 2.131951 2.576223 3.892474 2.180804 1.098722 12 H 2.154555 2.513134 4.285171 2.203886 1.098632 13 H 3.345390 4.237061 4.936667 1.098043 2.202629 14 H 3.253031 4.195876 4.494208 1.098752 2.180228 15 C 3.018855 3.761766 3.914253 2.848426 3.180796 16 C 2.315466 2.721617 3.433527 3.222935 2.843429 17 H 2.519423 2.635651 4.069063 3.482398 2.773789 18 H 3.699425 4.483751 4.846589 2.781538 3.417999 19 C 3.955844 4.347184 3.851887 4.821391 4.817727 20 O 2.953525 3.106011 3.232766 4.385103 3.950018 21 O 3.877110 4.571758 4.053532 3.945728 4.366520 22 H 4.310173 4.680264 3.620913 5.353177 5.361251 23 H 4.872812 5.165859 4.904926 5.654028 5.642635 11 12 13 14 15 11 H 0.000000 12 H 1.746027 0.000000 13 H 2.872633 2.343808 0.000000 14 H 2.279387 2.919339 1.748084 0.000000 15 C 4.265585 3.272250 2.840965 3.897260 0.000000 16 C 3.891744 2.771338 3.394700 4.293312 1.383520 17 H 3.739162 2.310992 3.511049 4.528656 2.213971 18 H 4.468395 3.353605 2.371688 3.774783 1.081557 19 C 5.832170 4.969476 5.040554 5.810542 2.247515 20 O 4.907859 4.003629 4.693471 5.399580 2.259229 21 O 5.410389 4.593754 4.047585 4.891847 1.393907 22 H 6.292868 5.680765 5.732499 6.245677 3.083986 23 H 6.690192 5.626117 5.710907 6.685621 2.879487 16 17 18 19 20 16 C 0.000000 17 H 1.081128 0.000000 18 H 2.210591 2.692346 0.000000 19 C 2.246065 3.166677 3.166412 0.000000 20 O 1.390900 2.108478 3.256563 1.422319 0.000000 21 O 2.260169 3.258152 2.108779 1.419311 2.289513 22 H 3.084192 4.044509 4.044077 1.093771 2.062657 23 H 2.873585 3.580388 3.584539 1.104354 2.076348 21 22 23 21 O 0.000000 22 H 2.063060 0.000000 23 H 2.073946 1.806360 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795728 -0.678197 1.478060 2 1 0 -0.337019 -1.194481 2.317554 3 6 0 -0.827594 0.732560 1.455246 4 6 0 -1.076428 -1.362003 0.308711 5 1 0 -0.919087 -2.438964 0.276238 6 6 0 -1.127810 1.369919 0.265696 7 1 0 -1.007890 2.450315 0.200853 8 1 0 -0.399574 1.295339 2.281057 9 6 0 -2.085926 -0.807468 -0.675526 10 6 0 -2.080359 0.748532 -0.734510 11 1 0 -3.092310 1.121324 -0.524339 12 1 0 -1.846725 1.103077 -1.747774 13 1 0 -1.923379 -1.238263 -1.672368 14 1 0 -3.082225 -1.152562 -0.366409 15 6 0 0.752056 -0.690537 -0.889342 16 6 0 0.758002 0.692960 -0.894831 17 1 0 0.450668 1.348379 -1.697831 18 1 0 0.445845 -1.343961 -1.694970 19 6 0 2.582966 0.000106 0.216145 20 8 0 1.795969 1.145403 -0.087041 21 8 0 1.801939 -1.144096 -0.092469 22 1 0 2.830770 0.000456 1.281475 23 1 0 3.502598 0.003644 -0.395300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9523777 0.9992571 0.9278141 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1379071553 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.011358 0.000212 0.003388 Ang= -1.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490554680 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024717 0.000041271 -0.000044731 2 1 0.000004185 0.000001323 -0.000003745 3 6 0.000097590 -0.000072825 0.000044267 4 6 0.000055766 -0.000023042 0.000069079 5 1 0.000035375 0.000000697 -0.000010673 6 6 -0.000131226 0.000087453 -0.000067146 7 1 -0.000009978 0.000002104 -0.000014262 8 1 -0.000019643 -0.000000708 -0.000010120 9 6 -0.000002434 0.000109101 0.000072002 10 6 -0.000038748 -0.000142545 -0.000010596 11 1 -0.000025971 -0.000005511 0.000068237 12 1 0.000090038 -0.000069626 0.000011722 13 1 -0.000090553 -0.000002020 0.000016544 14 1 0.000001615 0.000084511 -0.000109684 15 6 -0.000204786 -0.000173374 -0.000038498 16 6 0.000237704 0.000064681 -0.000056040 17 1 -0.000022703 0.000015683 -0.000043495 18 1 -0.000006467 -0.000018510 -0.000008005 19 6 -0.000008398 -0.000668915 -0.000037976 20 8 -0.000281104 0.000425107 0.000081991 21 8 0.000358934 0.000388720 0.000130155 22 1 -0.000037951 0.000068345 -0.000003277 23 1 0.000023471 -0.000111917 -0.000035749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668915 RMS 0.000138281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445823 RMS 0.000058798 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03833 0.00046 0.00189 0.00339 0.00503 Eigenvalues --- 0.01345 0.01446 0.01498 0.01610 0.02306 Eigenvalues --- 0.02433 0.02535 0.02722 0.03192 0.03564 Eigenvalues --- 0.03634 0.04080 0.04359 0.04663 0.05049 Eigenvalues --- 0.05192 0.05464 0.06093 0.07204 0.07451 Eigenvalues --- 0.07505 0.07954 0.08525 0.09053 0.09551 Eigenvalues --- 0.09694 0.10287 0.10656 0.11008 0.11806 Eigenvalues --- 0.11869 0.12656 0.14565 0.18601 0.18906 Eigenvalues --- 0.23290 0.25493 0.25858 0.25883 0.28657 Eigenvalues --- 0.29268 0.29886 0.30414 0.31510 0.31877 Eigenvalues --- 0.31917 0.32792 0.33999 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37800 0.38793 0.39224 Eigenvalues --- 0.41535 0.41584 0.43837 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56506 0.55753 0.17763 -0.17548 -0.15447 D73 R17 D12 D9 D63 1 0.15357 -0.12201 -0.11837 0.11542 0.11317 RFO step: Lambda0=3.898883785D-10 Lambda=-8.17393553D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03010260 RMS(Int)= 0.00053830 Iteration 2 RMS(Cart)= 0.00067760 RMS(Int)= 0.00014998 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00014998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05426 0.00000 0.00000 0.00005 0.00005 2.05431 R2 2.66697 0.00004 0.00000 0.00053 0.00065 2.66762 R3 2.61422 -0.00003 0.00000 -0.00182 -0.00177 2.61246 R4 2.61260 -0.00001 0.00000 0.00046 0.00052 2.61312 R5 2.05441 0.00000 0.00000 -0.00015 -0.00015 2.05426 R6 2.05768 0.00000 0.00000 0.00009 0.00009 2.05777 R7 2.86299 -0.00006 0.00000 -0.00126 -0.00130 2.86170 R8 4.32147 0.00001 0.00000 0.03693 0.03691 4.35837 R9 2.05784 0.00000 0.00000 -0.00005 -0.00005 2.05779 R10 2.86210 -0.00006 0.00000 0.00005 0.00003 2.86212 R11 4.37560 -0.00004 0.00000 -0.03573 -0.03572 4.33988 R12 2.94254 0.00015 0.00000 0.00226 0.00219 2.94473 R13 2.07500 -0.00001 0.00000 0.00065 0.00065 2.07565 R14 2.07634 0.00000 0.00000 -0.00008 -0.00008 2.07626 R15 2.07628 -0.00001 0.00000 -0.00001 -0.00001 2.07627 R16 2.07611 0.00000 0.00000 -0.00075 -0.00075 2.07536 R17 2.61447 -0.00011 0.00000 -0.00105 -0.00118 2.61330 R18 2.04385 -0.00001 0.00000 -0.00043 -0.00043 2.04342 R19 2.63410 -0.00001 0.00000 -0.00335 -0.00340 2.63071 R20 2.04304 0.00002 0.00000 0.00066 0.00066 2.04369 R21 2.62842 0.00005 0.00000 0.00509 0.00508 2.63351 R22 2.68779 -0.00045 0.00000 -0.00831 -0.00823 2.67956 R23 2.68211 0.00039 0.00000 0.00723 0.00728 2.68939 R24 2.06693 0.00001 0.00000 -0.00027 -0.00027 2.06666 R25 2.08693 0.00000 0.00000 0.00030 0.00030 2.08723 A1 2.09066 0.00000 0.00000 -0.00067 -0.00058 2.09008 A2 2.09860 0.00000 0.00000 -0.00257 -0.00249 2.09610 A3 2.06674 0.00000 0.00000 0.00306 0.00289 2.06963 A4 2.07105 -0.00001 0.00000 -0.00293 -0.00309 2.06796 A5 2.09012 0.00001 0.00000 0.00018 0.00026 2.09039 A6 2.09489 0.00000 0.00000 0.00226 0.00234 2.09723 A7 2.07690 0.00001 0.00000 0.00021 0.00023 2.07713 A8 2.09834 0.00003 0.00000 0.01019 0.00982 2.10816 A9 1.70667 0.00000 0.00000 -0.00987 -0.00976 1.69691 A10 2.02520 -0.00003 0.00000 -0.00210 -0.00197 2.02323 A11 1.73073 0.00001 0.00000 0.00649 0.00654 1.73727 A12 1.65585 -0.00002 0.00000 -0.01563 -0.01571 1.64014 A13 2.07682 0.00000 0.00000 0.00032 0.00035 2.07717 A14 2.11256 0.00002 0.00000 -0.00780 -0.00819 2.10437 A15 1.69069 0.00002 0.00000 0.01104 0.01114 1.70183 A16 2.02304 -0.00002 0.00000 0.00011 0.00026 2.02330 A17 1.74216 0.00001 0.00000 -0.00764 -0.00758 1.73458 A18 1.63212 -0.00001 0.00000 0.01458 0.01451 1.64663 A19 1.96924 -0.00002 0.00000 0.00024 -0.00061 1.96863 A20 1.92574 -0.00002 0.00000 -0.00417 -0.00389 1.92184 A21 1.88227 -0.00001 0.00000 0.00460 0.00485 1.88712 A22 1.93599 0.00002 0.00000 0.00081 0.00102 1.93701 A23 1.90472 0.00004 0.00000 0.00158 0.00186 1.90657 A24 1.84047 -0.00002 0.00000 -0.00308 -0.00320 1.83726 A25 1.96840 -0.00002 0.00000 0.00155 0.00071 1.96911 A26 1.88991 -0.00001 0.00000 -0.00527 -0.00502 1.88489 A27 1.92083 -0.00002 0.00000 0.00194 0.00221 1.92304 A28 1.90552 0.00003 0.00000 0.00016 0.00044 1.90596 A29 1.93711 0.00003 0.00000 -0.00016 0.00005 1.93717 A30 1.83671 -0.00002 0.00000 0.00162 0.00149 1.83820 A31 1.87458 0.00001 0.00000 -0.00825 -0.00855 1.86603 A32 1.55726 0.00000 0.00000 -0.01488 -0.01476 1.54251 A33 1.77950 -0.00005 0.00000 0.00654 0.00672 1.78622 A34 2.21730 -0.00002 0.00000 0.00379 0.00364 2.22094 A35 1.90119 0.00004 0.00000 0.00219 0.00215 1.90333 A36 2.02918 0.00000 0.00000 0.00419 0.00420 2.03338 A37 1.86175 0.00002 0.00000 0.00925 0.00895 1.87070 A38 1.53429 0.00002 0.00000 0.01504 0.01517 1.54947 A39 1.79424 -0.00001 0.00000 -0.01010 -0.00989 1.78436 A40 2.22427 0.00001 0.00000 -0.00377 -0.00392 2.22035 A41 1.90306 -0.00003 0.00000 -0.00264 -0.00265 1.90041 A42 2.03342 0.00001 0.00000 -0.00213 -0.00211 2.03131 A43 1.87373 -0.00001 0.00000 -0.00075 -0.00080 1.87292 A44 1.90999 0.00007 0.00000 0.00509 0.00509 1.91507 A45 1.91789 -0.00010 0.00000 -0.00039 -0.00036 1.91753 A46 1.91422 -0.00005 0.00000 -0.00478 -0.00478 1.90944 A47 1.91818 0.00009 0.00000 -0.00002 0.00001 1.91819 A48 1.92901 0.00000 0.00000 0.00081 0.00081 1.92982 A49 1.84916 0.00011 0.00000 0.00046 0.00033 1.84949 A50 1.85091 -0.00013 0.00000 -0.00489 -0.00510 1.84581 D1 2.88586 -0.00001 0.00000 0.00799 0.00802 2.89389 D2 -0.00778 0.00001 0.00000 0.00984 0.00985 0.00206 D3 -0.00802 0.00000 0.00000 0.00919 0.00920 0.00118 D4 -2.90167 0.00002 0.00000 0.01105 0.01103 -2.89064 D5 0.10013 0.00000 0.00000 -0.00678 -0.00676 0.09337 D6 2.79931 0.00001 0.00000 0.01362 0.01377 2.81308 D7 -1.73322 -0.00001 0.00000 -0.00847 -0.00859 -1.74180 D8 2.99285 -0.00001 0.00000 -0.00771 -0.00766 2.98519 D9 -0.59115 0.00000 0.00000 0.01270 0.01287 -0.57828 D10 1.15950 -0.00002 0.00000 -0.00940 -0.00949 1.15002 D11 -2.98197 0.00000 0.00000 -0.00662 -0.00668 -2.98865 D12 0.57095 0.00002 0.00000 0.01375 0.01360 0.58454 D13 -1.14490 0.00002 0.00000 -0.00881 -0.00873 -1.15364 D14 -0.08902 -0.00002 0.00000 -0.00879 -0.00882 -0.09784 D15 -2.81929 0.00000 0.00000 0.01158 0.01146 -2.80783 D16 1.74805 0.00000 0.00000 -0.01098 -0.01087 1.73718 D17 0.59845 -0.00002 0.00000 -0.05979 -0.05980 0.53865 D18 2.77485 -0.00002 0.00000 -0.06175 -0.06188 2.71297 D19 -1.50650 -0.00006 0.00000 -0.06504 -0.06505 -1.57155 D20 -2.97300 0.00000 0.00000 -0.03952 -0.03945 -3.01245 D21 -0.79660 -0.00001 0.00000 -0.04149 -0.04154 -0.83813 D22 1.20524 -0.00004 0.00000 -0.04477 -0.04470 1.16053 D23 -1.18087 -0.00001 0.00000 -0.04073 -0.04056 -1.22143 D24 0.99553 -0.00001 0.00000 -0.04269 -0.04264 0.95289 D25 2.99737 -0.00005 0.00000 -0.04598 -0.04581 2.95156 D26 -0.97271 -0.00002 0.00000 -0.02922 -0.02914 -1.00185 D27 3.06182 0.00000 0.00000 -0.02553 -0.02555 3.03627 D28 1.02484 0.00001 0.00000 -0.02700 -0.02703 0.99780 D29 -3.08763 -0.00003 0.00000 -0.02843 -0.02838 -3.11600 D30 0.94691 -0.00001 0.00000 -0.02474 -0.02479 0.92212 D31 -1.09008 0.00000 0.00000 -0.02621 -0.02627 -1.11635 D32 1.14681 0.00000 0.00000 -0.02391 -0.02394 1.12287 D33 -1.10185 0.00002 0.00000 -0.02021 -0.02035 -1.12220 D34 -3.13883 0.00003 0.00000 -0.02169 -0.02184 3.12252 D35 -0.50290 -0.00003 0.00000 -0.06021 -0.06020 -0.56311 D36 1.60775 -0.00002 0.00000 -0.06265 -0.06265 1.54510 D37 -2.67641 -0.00005 0.00000 -0.06260 -0.06249 -2.73890 D38 3.03802 -0.00002 0.00000 -0.04055 -0.04062 2.99740 D39 -1.13451 0.00000 0.00000 -0.04299 -0.04307 -1.17758 D40 0.86451 -0.00004 0.00000 -0.04295 -0.04290 0.82160 D41 1.24564 -0.00002 0.00000 -0.03944 -0.03958 1.20606 D42 -2.92689 0.00000 0.00000 -0.04188 -0.04203 -2.96892 D43 -0.92787 -0.00003 0.00000 -0.04184 -0.04186 -0.96973 D44 1.01997 -0.00003 0.00000 -0.02920 -0.02929 0.99068 D45 -3.01843 -0.00001 0.00000 -0.02609 -0.02605 -3.04448 D46 -0.98122 0.00000 0.00000 -0.02547 -0.02546 -1.00667 D47 3.13331 -0.00002 0.00000 -0.02771 -0.02776 3.10555 D48 -0.90509 0.00000 0.00000 -0.02460 -0.02452 -0.92961 D49 1.13212 0.00001 0.00000 -0.02398 -0.02393 1.10819 D50 -1.10677 -0.00005 0.00000 -0.02550 -0.02547 -1.13225 D51 1.13802 -0.00003 0.00000 -0.02240 -0.02224 1.11578 D52 -3.10796 -0.00002 0.00000 -0.02178 -0.02164 -3.12960 D53 -0.06161 0.00003 0.00000 0.07710 0.07710 0.01548 D54 -2.16335 0.00004 0.00000 0.08265 0.08269 -2.08066 D55 2.10296 0.00002 0.00000 0.08069 0.08058 2.18354 D56 -2.23241 0.00005 0.00000 0.08180 0.08190 -2.15051 D57 1.94904 0.00006 0.00000 0.08735 0.08749 2.03653 D58 -0.06784 0.00004 0.00000 0.08538 0.08538 0.01755 D59 2.03046 0.00004 0.00000 0.08414 0.08410 2.11456 D60 -0.07128 0.00005 0.00000 0.08969 0.08969 0.01841 D61 -2.08816 0.00003 0.00000 0.08772 0.08759 -2.00057 D62 -0.02773 0.00003 0.00000 0.03440 0.03440 0.00667 D63 -1.78084 -0.00002 0.00000 0.00827 0.00839 -1.77245 D64 1.89854 0.00001 0.00000 0.02606 0.02612 1.92466 D65 1.76368 0.00002 0.00000 0.00927 0.00916 1.77284 D66 0.01056 -0.00002 0.00000 -0.01686 -0.01685 -0.00629 D67 -2.59324 0.00001 0.00000 0.00093 0.00088 -2.59236 D68 -1.94232 0.00006 0.00000 0.02981 0.02978 -1.91254 D69 2.58775 0.00001 0.00000 0.00367 0.00377 2.59152 D70 -0.01606 0.00004 0.00000 0.02146 0.02150 0.00544 D71 -2.13848 -0.00003 0.00000 -0.02184 -0.02160 -2.16008 D72 -0.16065 -0.00002 0.00000 -0.02724 -0.02725 -0.18790 D73 2.48472 0.00000 0.00000 -0.00925 -0.00924 2.47547 D74 2.15656 0.00003 0.00000 -0.00076 -0.00094 2.15562 D75 0.18555 0.00002 0.00000 -0.00541 -0.00536 0.18018 D76 -2.48426 0.00005 0.00000 0.01074 0.01081 -2.47345 D77 -0.28330 -0.00003 0.00000 -0.01158 -0.01162 -0.29491 D78 -2.35973 0.00000 0.00000 -0.00824 -0.00824 -2.36797 D79 1.80229 0.00001 0.00000 -0.01226 -0.01229 1.79001 D80 0.27377 0.00004 0.00000 0.02396 0.02399 0.29777 D81 2.34748 0.00008 0.00000 0.02698 0.02697 2.37446 D82 -1.81163 0.00011 0.00000 0.02489 0.02490 -1.78673 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.145714 0.001800 NO RMS Displacement 0.030091 0.001200 NO Predicted change in Energy=-4.637176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788325 0.706654 1.530115 2 1 0 0.324304 1.247561 2.351015 3 6 0 0.782204 -0.704977 1.529100 4 6 0 1.112608 1.367460 0.359922 5 1 0 0.977883 2.446780 0.308182 6 6 0 1.102520 -1.365030 0.356977 7 1 0 0.962068 -2.443512 0.302838 8 1 0 0.311905 -1.243290 2.348096 9 6 0 2.113951 0.778007 -0.611211 10 6 0 2.116699 -0.780258 -0.603963 11 1 0 3.111906 -1.138518 -0.306660 12 1 0 1.954786 -1.178668 -1.614494 13 1 0 1.932879 1.166304 -1.622591 14 1 0 3.112937 1.143082 -0.335694 15 6 0 -0.718430 0.694348 -0.870309 16 6 0 -0.714132 -0.688538 -0.874420 17 1 0 -0.385735 -1.339258 -1.673361 18 1 0 -0.389292 1.352267 -1.662828 19 6 0 -2.578199 -0.005796 0.173937 20 8 0 -1.780786 -1.145229 -0.102555 21 8 0 -1.781479 1.143178 -0.091561 22 1 0 -2.872777 -0.008173 1.227143 23 1 0 -3.469536 -0.004211 -0.478341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087094 0.000000 3 C 1.411645 2.167400 0.000000 4 C 1.382453 2.144820 2.402320 0.000000 5 H 2.134734 2.457328 3.385632 1.088926 0.000000 6 C 2.401426 3.377490 1.382803 2.732511 3.814160 7 H 3.385253 4.269168 2.135081 3.814371 4.890321 8 H 2.167568 2.490884 1.087068 3.377866 4.268652 9 C 2.519455 3.492578 2.924675 1.514345 2.218274 10 C 2.920577 4.007072 2.517241 2.559290 3.541565 11 H 3.489617 4.530710 2.997579 3.274362 4.217398 12 H 3.847550 4.926493 3.388439 3.330218 4.218400 13 H 3.385386 4.287618 3.841732 2.154917 2.505898 14 H 3.012563 3.873732 3.510712 2.129681 2.583149 15 C 2.834167 3.430783 3.157084 2.306350 2.708753 16 C 3.160020 3.902597 2.831289 3.014582 3.753888 17 H 3.978245 4.836466 3.467297 3.702108 4.485539 18 H 3.463882 4.078127 3.974048 2.519415 2.636666 19 C 3.698687 3.838632 3.690207 3.942395 4.321906 20 O 3.563063 4.022046 3.070022 3.859951 4.547691 21 O 3.069899 3.226669 3.551716 2.937666 3.077865 22 H 3.742517 3.614040 3.733041 4.304385 4.658204 23 H 4.761156 4.895448 4.753754 4.855946 5.138629 6 7 8 9 10 6 C 0.000000 7 H 1.088935 0.000000 8 H 2.145797 2.458928 0.000000 9 C 2.559881 3.541257 4.011297 0.000000 10 C 1.514571 2.218530 3.490893 1.558284 0.000000 11 H 2.128228 2.587721 3.859885 2.182139 1.098716 12 H 2.155873 2.502295 4.290147 2.204652 1.098235 13 H 3.319012 4.204821 4.919355 1.098386 2.204653 14 H 3.288191 4.230558 4.554479 1.098709 2.182589 15 C 3.010503 3.747868 3.895403 2.845438 3.206768 16 C 2.296564 2.697317 3.427114 3.196574 2.845200 17 H 2.517507 2.634637 4.082650 3.443750 2.778178 18 H 3.699840 4.483074 4.828675 2.775229 3.456710 19 C 3.927940 4.300299 3.822442 4.821522 4.821513 20 O 2.927958 3.061557 3.224076 4.373391 3.946518 21 O 3.848343 4.532874 4.003675 3.946867 4.376980 22 H 4.289666 4.635866 3.595032 5.372623 5.370655 23 H 4.842858 5.118549 4.880918 5.639579 5.641281 11 12 13 14 15 11 H 0.000000 12 H 1.746702 0.000000 13 H 2.904132 2.345088 0.000000 14 H 2.281785 2.892606 1.746190 0.000000 15 C 4.283523 3.347848 2.796089 3.894425 0.000000 16 C 3.894021 2.812661 3.317659 4.276857 1.382898 17 H 3.760540 2.346763 3.414146 4.493559 2.211591 18 H 4.505728 3.450025 2.329953 3.751086 1.081330 19 C 5.821626 5.012192 4.995113 5.828265 2.244859 20 O 4.896952 4.030085 4.630876 5.407333 2.258781 21 O 5.403482 4.655102 4.017592 4.900500 1.392110 22 H 6.280657 5.722790 5.709178 6.292584 3.087726 23 H 6.680681 5.665109 5.644954 6.683231 2.865345 16 17 18 19 20 16 C 0.000000 17 H 1.081475 0.000000 18 H 2.211784 2.691548 0.000000 19 C 2.244980 3.161887 3.163756 0.000000 20 O 1.393591 2.109798 3.257023 1.417965 0.000000 21 O 2.259929 3.257711 2.109688 1.423163 2.288434 22 H 3.088561 4.045996 4.046038 1.093629 2.062386 23 H 2.866607 3.566546 3.568045 1.104514 2.072441 21 22 23 21 O 0.000000 22 H 2.062891 0.000000 23 H 2.077411 1.806879 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818973 -0.712166 1.464283 2 1 0 -0.379878 -1.257610 2.295824 3 6 0 -0.810579 0.699443 1.469951 4 6 0 -1.110144 -1.367069 0.282125 5 1 0 -0.975688 -2.446373 0.229350 6 6 0 -1.095627 1.365385 0.292066 7 1 0 -0.951945 2.443858 0.247003 8 1 0 -0.363438 1.233203 2.304745 9 6 0 -2.081886 -0.771468 -0.714980 10 6 0 -2.082365 0.786750 -0.700634 11 1 0 -3.085224 1.145366 -0.430739 12 1 0 -1.890503 1.189484 -1.704185 13 1 0 -1.872101 -1.155461 -1.722448 14 1 0 -3.089040 -1.136073 -0.470305 15 6 0 0.756961 -0.691512 -0.891244 16 6 0 0.754984 0.691383 -0.889105 17 1 0 0.450993 1.346306 -1.694248 18 1 0 0.449959 -1.345242 -1.696019 19 6 0 2.586691 0.000655 0.209839 20 8 0 1.799469 1.142711 -0.084463 21 8 0 1.796201 -1.145721 -0.083999 22 1 0 2.850523 -0.002279 1.271163 23 1 0 3.496614 0.000507 -0.416253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526832 0.9989192 0.9274379 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1142143923 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.009769 0.000288 0.003260 Ang= -1.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577363 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 -0.000063801 -0.000099802 0.000046798 2 1 0.000001834 -0.000002969 0.000010918 3 6 -0.000103458 0.000123261 -0.000044168 4 6 0.000058813 0.000125852 -0.000021016 5 1 -0.000015514 0.000008795 0.000025769 6 6 0.000092051 -0.000155822 0.000034311 7 1 -0.000024766 0.000001033 0.000034399 8 1 0.000021434 0.000004831 0.000012355 9 6 -0.000018653 -0.000277436 -0.000122399 10 6 0.000089933 0.000255085 -0.000018367 11 1 0.000029509 0.000063435 0.000013188 12 1 -0.000037628 0.000098316 -0.000046530 13 1 0.000023313 -0.000045756 -0.000037100 14 1 0.000035370 -0.000115190 0.000067277 15 6 0.000188903 0.000446072 -0.000099437 16 6 -0.000391296 -0.000178657 0.000056957 17 1 0.000018239 0.000028772 0.000026384 18 1 0.000009452 0.000063952 0.000038369 19 6 -0.000081192 0.001595087 -0.000014741 20 8 0.000795208 -0.001017793 0.000066742 21 8 -0.000627940 -0.001028042 -0.000037641 22 1 0.000000718 -0.000161865 -0.000005128 23 1 -0.000000531 0.000268842 0.000013061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595087 RMS 0.000307488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001063834 RMS 0.000132648 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03835 0.00058 0.00327 0.00363 0.00508 Eigenvalues --- 0.01345 0.01446 0.01497 0.01610 0.02306 Eigenvalues --- 0.02436 0.02535 0.02720 0.03190 0.03566 Eigenvalues --- 0.03635 0.04080 0.04359 0.04669 0.05044 Eigenvalues --- 0.05194 0.05464 0.06090 0.07203 0.07452 Eigenvalues --- 0.07505 0.07955 0.08525 0.09057 0.09551 Eigenvalues --- 0.09801 0.10338 0.10658 0.11053 0.11806 Eigenvalues --- 0.11867 0.12653 0.14567 0.18616 0.18908 Eigenvalues --- 0.23441 0.25500 0.25836 0.25892 0.28664 Eigenvalues --- 0.29236 0.29885 0.30414 0.31511 0.31876 Eigenvalues --- 0.31918 0.32799 0.34007 0.35270 0.35272 Eigenvalues --- 0.35972 0.36065 0.37837 0.38793 0.39239 Eigenvalues --- 0.41536 0.41587 0.43838 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56553 0.55791 0.17638 -0.17496 -0.15745 D73 R17 D12 D9 D63 1 0.15577 -0.12204 -0.11746 0.11609 0.11151 RFO step: Lambda0=7.728725993D-10 Lambda=-1.98011684D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00412295 RMS(Int)= 0.00001146 Iteration 2 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05431 0.00001 0.00000 -0.00002 -0.00002 2.05429 R2 2.66762 -0.00008 0.00000 -0.00038 -0.00037 2.66725 R3 2.61246 0.00007 0.00000 0.00060 0.00060 2.61306 R4 2.61312 0.00002 0.00000 -0.00009 -0.00009 2.61303 R5 2.05426 0.00000 0.00000 0.00003 0.00003 2.05429 R6 2.05777 0.00001 0.00000 0.00002 0.00002 2.05779 R7 2.86170 0.00013 0.00000 0.00054 0.00054 2.86224 R8 4.35837 0.00002 0.00000 -0.00913 -0.00913 4.34924 R9 2.05779 0.00000 0.00000 -0.00003 -0.00003 2.05776 R10 2.86212 0.00014 0.00000 0.00012 0.00012 2.86225 R11 4.33988 0.00002 0.00000 0.00826 0.00826 4.34814 R12 2.94473 -0.00030 0.00000 -0.00111 -0.00111 2.94362 R13 2.07565 0.00001 0.00000 -0.00008 -0.00008 2.07557 R14 2.07626 0.00001 0.00000 0.00002 0.00002 2.07628 R15 2.07627 0.00001 0.00000 0.00002 0.00002 2.07630 R16 2.07536 0.00001 0.00000 0.00013 0.00013 2.07549 R17 2.61330 0.00025 0.00000 0.00087 0.00087 2.61416 R18 2.04342 0.00001 0.00000 0.00011 0.00011 2.04352 R19 2.63071 -0.00002 0.00000 0.00117 0.00117 2.63188 R20 2.04369 -0.00003 0.00000 -0.00016 -0.00016 2.04354 R21 2.63351 -0.00008 0.00000 -0.00147 -0.00147 2.63203 R22 2.67956 0.00106 0.00000 0.00592 0.00592 2.68549 R23 2.68939 -0.00092 0.00000 -0.00573 -0.00573 2.68366 R24 2.06666 -0.00001 0.00000 -0.00001 -0.00001 2.06665 R25 2.08723 -0.00001 0.00000 -0.00004 -0.00004 2.08719 A1 2.09008 -0.00001 0.00000 0.00019 0.00019 2.09027 A2 2.09610 0.00000 0.00000 0.00048 0.00048 2.09658 A3 2.06963 0.00001 0.00000 -0.00064 -0.00064 2.06899 A4 2.06796 0.00002 0.00000 0.00090 0.00090 2.06885 A5 2.09039 -0.00001 0.00000 -0.00011 -0.00011 2.09028 A6 2.09723 0.00000 0.00000 -0.00043 -0.00043 2.09680 A7 2.07713 -0.00002 0.00000 -0.00028 -0.00028 2.07686 A8 2.10816 -0.00004 0.00000 -0.00163 -0.00164 2.10652 A9 1.69691 -0.00002 0.00000 0.00142 0.00143 1.69834 A10 2.02323 0.00006 0.00000 0.00034 0.00034 2.02357 A11 1.73727 -0.00001 0.00000 -0.00067 -0.00067 1.73660 A12 1.64014 0.00003 0.00000 0.00304 0.00304 1.64318 A13 2.07717 0.00000 0.00000 -0.00020 -0.00020 2.07697 A14 2.10437 -0.00004 0.00000 0.00126 0.00125 2.10562 A15 1.70183 -0.00003 0.00000 -0.00280 -0.00280 1.69903 A16 2.02330 0.00005 0.00000 0.00057 0.00057 2.02387 A17 1.73458 -0.00001 0.00000 0.00120 0.00120 1.73578 A18 1.64663 0.00003 0.00000 -0.00219 -0.00219 1.64444 A19 1.96863 0.00004 0.00000 0.00051 0.00049 1.96912 A20 1.92184 0.00003 0.00000 0.00071 0.00072 1.92256 A21 1.88712 0.00002 0.00000 -0.00087 -0.00086 1.88625 A22 1.93701 -0.00003 0.00000 -0.00031 -0.00031 1.93670 A23 1.90657 -0.00009 0.00000 -0.00092 -0.00091 1.90566 A24 1.83726 0.00004 0.00000 0.00087 0.00086 1.83813 A25 1.96911 0.00005 0.00000 0.00009 0.00007 1.96918 A26 1.88489 0.00001 0.00000 0.00084 0.00085 1.88574 A27 1.92304 0.00004 0.00000 -0.00011 -0.00010 1.92294 A28 1.90596 -0.00006 0.00000 -0.00040 -0.00039 1.90557 A29 1.93717 -0.00007 0.00000 -0.00054 -0.00053 1.93663 A30 1.83820 0.00004 0.00000 0.00015 0.00015 1.83835 A31 1.86603 -0.00004 0.00000 0.00223 0.00223 1.86826 A32 1.54251 0.00000 0.00000 0.00284 0.00284 1.54535 A33 1.78622 0.00008 0.00000 -0.00038 -0.00037 1.78585 A34 2.22094 0.00006 0.00000 0.00021 0.00020 2.22115 A35 1.90333 -0.00010 0.00000 -0.00190 -0.00190 1.90143 A36 2.03338 0.00003 0.00000 -0.00090 -0.00091 2.03247 A37 1.87070 -0.00002 0.00000 -0.00224 -0.00224 1.86846 A38 1.54947 0.00000 0.00000 -0.00303 -0.00303 1.54644 A39 1.78436 -0.00004 0.00000 -0.00002 -0.00002 1.78434 A40 2.22035 -0.00004 0.00000 0.00027 0.00026 2.22061 A41 1.90041 0.00007 0.00000 0.00159 0.00159 1.90200 A42 2.03131 0.00000 0.00000 0.00112 0.00112 2.03242 A43 1.87292 0.00002 0.00000 -0.00011 -0.00011 1.87281 A44 1.91507 -0.00016 0.00000 -0.00334 -0.00334 1.91173 A45 1.91753 0.00024 0.00000 0.00063 0.00063 1.91816 A46 1.90944 0.00013 0.00000 0.00320 0.00320 1.91264 A47 1.91819 -0.00023 0.00000 -0.00033 -0.00033 1.91786 A48 1.92982 0.00000 0.00000 -0.00005 -0.00006 1.92976 A49 1.84949 -0.00030 0.00000 -0.00200 -0.00200 1.84749 A50 1.84581 0.00030 0.00000 0.00247 0.00247 1.84828 D1 2.89389 0.00003 0.00000 0.00003 0.00003 2.89392 D2 0.00206 -0.00001 0.00000 -0.00149 -0.00149 0.00057 D3 0.00118 0.00000 0.00000 -0.00017 -0.00017 0.00102 D4 -2.89064 -0.00003 0.00000 -0.00169 -0.00169 -2.89233 D5 0.09337 -0.00001 0.00000 0.00159 0.00159 0.09496 D6 2.81308 0.00001 0.00000 -0.00253 -0.00253 2.81056 D7 -1.74180 0.00002 0.00000 0.00159 0.00159 -1.74021 D8 2.98519 0.00002 0.00000 0.00175 0.00175 2.98694 D9 -0.57828 0.00003 0.00000 -0.00238 -0.00237 -0.58065 D10 1.15002 0.00005 0.00000 0.00175 0.00175 1.15176 D11 -2.98865 -0.00001 0.00000 0.00126 0.00125 -2.98740 D12 0.58454 -0.00004 0.00000 -0.00313 -0.00314 0.58140 D13 -1.15364 -0.00005 0.00000 0.00090 0.00090 -1.15274 D14 -0.09784 0.00002 0.00000 0.00283 0.00283 -0.09501 D15 -2.80783 -0.00001 0.00000 -0.00156 -0.00156 -2.80939 D16 1.73718 -0.00001 0.00000 0.00247 0.00248 1.73965 D17 0.53865 -0.00003 0.00000 0.00864 0.00864 0.54729 D18 2.71297 -0.00002 0.00000 0.00915 0.00914 2.72211 D19 -1.57155 0.00005 0.00000 0.01007 0.01007 -1.56148 D20 -3.01245 -0.00003 0.00000 0.00451 0.00452 -3.00793 D21 -0.83813 -0.00002 0.00000 0.00502 0.00502 -0.83311 D22 1.16053 0.00005 0.00000 0.00594 0.00595 1.16648 D23 -1.22143 -0.00001 0.00000 0.00538 0.00539 -1.21604 D24 0.95289 -0.00001 0.00000 0.00589 0.00589 0.95878 D25 2.95156 0.00006 0.00000 0.00681 0.00681 2.95837 D26 -1.00185 0.00002 0.00000 0.00344 0.00344 -0.99840 D27 3.03627 -0.00004 0.00000 0.00171 0.00171 3.03798 D28 0.99780 -0.00007 0.00000 0.00201 0.00201 0.99982 D29 -3.11600 0.00005 0.00000 0.00351 0.00351 -3.11249 D30 0.92212 -0.00001 0.00000 0.00178 0.00178 0.92389 D31 -1.11635 -0.00004 0.00000 0.00208 0.00208 -1.11427 D32 1.12287 -0.00002 0.00000 0.00259 0.00259 1.12545 D33 -1.12220 -0.00008 0.00000 0.00086 0.00086 -1.12134 D34 3.12252 -0.00011 0.00000 0.00116 0.00116 3.12367 D35 -0.56311 0.00003 0.00000 0.00932 0.00932 -0.55378 D36 1.54510 -0.00001 0.00000 0.00946 0.00946 1.55455 D37 -2.73890 0.00006 0.00000 0.01005 0.01005 -2.72885 D38 2.99740 0.00001 0.00000 0.00525 0.00525 3.00265 D39 -1.17758 -0.00003 0.00000 0.00538 0.00538 -1.17220 D40 0.82160 0.00004 0.00000 0.00598 0.00598 0.82758 D41 1.20606 0.00000 0.00000 0.00492 0.00492 1.21098 D42 -2.96892 -0.00004 0.00000 0.00505 0.00505 -2.96387 D43 -0.96973 0.00003 0.00000 0.00565 0.00565 -0.96409 D44 0.99068 0.00004 0.00000 0.00381 0.00381 0.99449 D45 -3.04448 -0.00001 0.00000 0.00245 0.00245 -3.04203 D46 -1.00667 -0.00002 0.00000 0.00289 0.00289 -1.00378 D47 3.10555 0.00002 0.00000 0.00313 0.00313 3.10868 D48 -0.92961 -0.00003 0.00000 0.00177 0.00178 -0.92783 D49 1.10819 -0.00003 0.00000 0.00222 0.00222 1.11041 D50 -1.13225 0.00008 0.00000 0.00344 0.00343 -1.12881 D51 1.11578 0.00003 0.00000 0.00207 0.00208 1.11786 D52 -3.12960 0.00002 0.00000 0.00252 0.00252 -3.12708 D53 0.01548 0.00000 0.00000 -0.01116 -0.01116 0.00433 D54 -2.08066 0.00000 0.00000 -0.01200 -0.01200 -2.09266 D55 2.18354 0.00003 0.00000 -0.01165 -0.01165 2.17189 D56 -2.15051 -0.00004 0.00000 -0.01223 -0.01223 -2.16274 D57 2.03653 -0.00004 0.00000 -0.01308 -0.01308 2.02345 D58 0.01755 -0.00001 0.00000 -0.01272 -0.01272 0.00482 D59 2.11456 -0.00001 0.00000 -0.01256 -0.01256 2.10200 D60 0.01841 -0.00001 0.00000 -0.01341 -0.01341 0.00501 D61 -2.00057 0.00001 0.00000 -0.01305 -0.01305 -2.01362 D62 0.00667 -0.00003 0.00000 -0.00442 -0.00442 0.00226 D63 -1.77245 0.00002 0.00000 0.00141 0.00141 -1.77104 D64 1.92466 -0.00005 0.00000 -0.00479 -0.00479 1.91987 D65 1.77284 -0.00004 0.00000 0.00135 0.00135 1.77419 D66 -0.00629 0.00001 0.00000 0.00718 0.00718 0.00089 D67 -2.59236 -0.00006 0.00000 0.00098 0.00098 -2.59138 D68 -1.91254 -0.00006 0.00000 -0.00420 -0.00420 -1.91674 D69 2.59152 -0.00002 0.00000 0.00163 0.00163 2.59315 D70 0.00544 -0.00008 0.00000 -0.00457 -0.00457 0.00087 D71 -2.16008 0.00001 0.00000 0.00154 0.00154 -2.15853 D72 -0.18790 -0.00003 0.00000 0.00314 0.00314 -0.18476 D73 2.47547 -0.00004 0.00000 -0.00130 -0.00129 2.47418 D74 2.15562 -0.00002 0.00000 0.00111 0.00111 2.15673 D75 0.18018 -0.00001 0.00000 0.00303 0.00303 0.18321 D76 -2.47345 -0.00005 0.00000 -0.00209 -0.00209 -2.47554 D77 -0.29491 -0.00002 0.00000 -0.00101 -0.00102 -0.29593 D78 -2.36797 -0.00009 0.00000 -0.00294 -0.00294 -2.37091 D79 1.79001 -0.00014 0.00000 -0.00112 -0.00112 1.78889 D80 0.29777 0.00003 0.00000 -0.00121 -0.00121 0.29656 D81 2.37446 -0.00008 0.00000 -0.00350 -0.00350 2.37096 D82 -1.78673 -0.00014 0.00000 -0.00172 -0.00172 -1.78845 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.020964 0.001800 NO RMS Displacement 0.004122 0.001200 NO Predicted change in Energy=-9.929742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785071 0.705964 1.529041 2 1 0 0.318900 1.246025 2.349266 3 6 0 0.783441 -0.705483 1.528815 4 6 0 1.108362 1.366519 0.358058 5 1 0 0.971878 2.445605 0.305778 6 6 0 1.106416 -1.366239 0.357874 7 1 0 0.967984 -2.445028 0.305000 8 1 0 0.315554 -1.244738 2.348596 9 6 0 2.115016 0.778359 -0.608805 10 6 0 2.116277 -0.779335 -0.606412 11 1 0 3.113026 -1.139073 -0.316096 12 1 0 1.948290 -1.173923 -1.617527 13 1 0 1.941514 1.169650 -1.620314 14 1 0 3.112580 1.140688 -0.324601 15 6 0 -0.716756 0.692777 -0.871575 16 6 0 -0.716048 -0.690577 -0.873555 17 1 0 -0.386637 -1.343551 -1.670124 18 1 0 -0.388861 1.348824 -1.666234 19 6 0 -2.577955 -0.001078 0.174651 20 8 0 -1.780622 -1.145153 -0.098978 21 8 0 -1.781262 1.143266 -0.094668 22 1 0 -2.871768 -0.003569 1.228066 23 1 0 -3.469786 0.000253 -0.476919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087084 0.000000 3 C 1.411448 2.167331 0.000000 4 C 1.382770 2.145386 2.401966 0.000000 5 H 2.134858 2.457888 3.385363 1.088938 0.000000 6 C 2.401857 3.377832 1.382755 2.732759 3.814573 7 H 3.385334 4.268983 2.134900 3.814501 4.890635 8 H 2.167338 2.490765 1.087085 3.377788 4.268781 9 C 2.518805 3.492124 2.923063 1.514631 2.218768 10 C 2.922050 4.008575 2.518153 2.559450 3.541465 11 H 3.496865 4.538721 3.003108 3.278895 4.221511 12 H 3.845509 4.924074 3.387591 3.325997 4.213485 13 H 3.386857 4.289088 3.843731 2.155656 2.505610 14 H 3.007036 3.868502 3.502625 2.129298 2.585109 15 C 2.831716 3.428189 3.157149 2.301517 2.703710 16 C 3.158505 3.899759 2.831972 3.012804 3.751740 17 H 3.975936 4.833134 3.465461 3.700409 4.484133 18 H 3.464270 4.078693 3.975274 2.517886 2.635027 19 C 3.693809 3.830925 3.691738 3.936102 4.313324 20 O 3.558070 4.014925 3.068784 3.855335 4.542425 21 O 3.068180 3.223981 3.554050 2.933382 3.071843 22 H 3.737177 3.605403 3.734124 4.298313 4.650019 23 H 4.756650 4.888089 4.755100 4.850084 5.130374 6 7 8 9 10 6 C 0.000000 7 H 1.088920 0.000000 8 H 2.145506 2.458180 0.000000 9 C 2.559501 3.541321 4.009639 0.000000 10 C 1.514636 2.218960 3.491600 1.557696 0.000000 11 H 2.128925 2.586983 3.864918 2.181341 1.098728 12 H 2.155910 2.504559 4.289635 2.203797 1.098304 13 H 3.322852 4.209571 4.921916 1.098345 2.203878 14 H 3.282552 4.225287 4.545282 1.098721 2.181404 15 C 3.012483 3.750800 3.897323 2.845226 3.203670 16 C 2.300937 2.702416 3.428345 3.200436 2.846279 17 H 2.518432 2.636165 4.080802 3.447778 2.777481 18 H 3.701951 4.485544 4.831317 2.777227 3.453693 19 C 3.933425 4.308546 3.826895 4.821339 4.821987 20 O 2.931311 3.067199 3.224048 4.374451 3.946788 21 O 3.852414 4.538055 4.008583 3.946958 4.375966 22 H 4.294188 4.642895 3.599320 5.371548 5.371006 23 H 4.848279 5.126852 4.884910 5.640289 5.641686 11 12 13 14 15 11 H 0.000000 12 H 1.746867 0.000000 13 H 2.898901 2.343584 0.000000 14 H 2.279777 2.895626 1.746741 0.000000 15 C 4.281526 3.338186 2.802574 3.894049 0.000000 16 C 3.895345 2.808169 3.328773 4.279401 1.383356 17 H 3.758037 2.341672 3.426215 4.497376 2.212079 18 H 4.502856 3.439317 2.337704 3.755448 1.081387 19 C 5.824357 5.007431 5.001810 5.825382 2.245013 20 O 4.898465 4.026364 4.639728 5.405497 2.259802 21 O 5.404827 4.647367 4.023351 4.899241 1.392730 22 H 6.284231 5.718399 5.714665 6.287489 3.088278 23 H 6.682615 5.659967 5.653053 6.682165 2.866098 16 17 18 19 20 16 C 0.000000 17 H 1.081392 0.000000 18 H 2.212363 2.692379 0.000000 19 C 2.245182 3.163433 3.162788 0.000000 20 O 1.392813 2.109753 3.257793 1.421099 0.000000 21 O 2.259276 3.257499 2.109705 1.420132 2.288423 22 H 3.088028 4.046101 4.046081 1.093625 2.062731 23 H 2.866643 3.568663 3.567242 1.104495 2.075590 21 22 23 21 O 0.000000 22 H 2.062537 0.000000 23 H 2.074538 1.806825 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814291 -0.707863 1.465982 2 1 0 -0.372011 -1.249224 2.298488 3 6 0 -0.812217 0.703583 1.467773 4 6 0 -1.104059 -1.366680 0.285284 5 1 0 -0.966465 -2.445739 0.235435 6 6 0 -1.101261 1.366075 0.288973 7 1 0 -0.961034 2.444888 0.241598 8 1 0 -0.367874 1.241536 2.301393 9 6 0 -2.082377 -0.776827 -0.709238 10 6 0 -2.083222 0.780862 -0.704707 11 1 0 -3.087778 1.140547 -0.442604 12 1 0 -1.886174 1.176793 -1.710034 13 1 0 -1.880048 -1.166775 -1.715898 14 1 0 -3.087796 -1.139201 -0.454276 15 6 0 0.755795 -0.691872 -0.890539 16 6 0 0.755573 0.691484 -0.890606 17 1 0 0.449353 1.345677 -1.695386 18 1 0 0.450630 -1.346702 -1.695193 19 6 0 2.586427 -0.000121 0.209620 20 8 0 1.797628 1.144612 -0.085173 21 8 0 1.797434 -1.143811 -0.084042 22 1 0 2.849898 0.000807 1.271034 23 1 0 3.496584 -0.000860 -0.416097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529822 0.9991007 0.9275323 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1352568552 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001389 -0.000178 -0.000644 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585914 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006507 0.000005726 -0.000008408 2 1 -0.000003107 -0.000000571 -0.000002449 3 6 0.000000226 -0.000000663 0.000002527 4 6 0.000012239 0.000014233 0.000023042 5 1 -0.000001508 -0.000002220 -0.000005627 6 6 0.000017400 -0.000012757 -0.000004471 7 1 0.000008644 -0.000001337 -0.000002178 8 1 -0.000002395 0.000001804 -0.000002447 9 6 -0.000008995 -0.000013215 -0.000006664 10 6 -0.000000124 0.000013676 0.000000983 11 1 0.000001508 -0.000002273 -0.000006484 12 1 -0.000006207 0.000004500 0.000001325 13 1 0.000007423 0.000001868 -0.000002244 14 1 -0.000002980 -0.000004287 0.000006257 15 6 -0.000051620 -0.000070679 0.000004902 16 6 0.000002164 -0.000011393 -0.000002941 17 1 -0.000014177 -0.000012038 0.000002040 18 1 -0.000004128 -0.000007200 -0.000000130 19 6 0.000026077 -0.000321694 -0.000022003 20 8 -0.000116595 0.000231571 -0.000000708 21 8 0.000118826 0.000218174 0.000041551 22 1 -0.000001467 0.000032859 -0.000004914 23 1 0.000012289 -0.000064082 -0.000010957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321694 RMS 0.000060367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226957 RMS 0.000026986 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03835 -0.00046 0.00213 0.00318 0.00526 Eigenvalues --- 0.01346 0.01445 0.01497 0.01609 0.02310 Eigenvalues --- 0.02438 0.02535 0.02704 0.03194 0.03565 Eigenvalues --- 0.03638 0.04080 0.04358 0.04674 0.05009 Eigenvalues --- 0.05196 0.05463 0.05980 0.07202 0.07448 Eigenvalues --- 0.07505 0.07955 0.08524 0.09039 0.09548 Eigenvalues --- 0.09976 0.10365 0.10661 0.11104 0.11808 Eigenvalues --- 0.11869 0.12651 0.14567 0.18629 0.18908 Eigenvalues --- 0.23655 0.25488 0.25831 0.25893 0.28660 Eigenvalues --- 0.29250 0.29886 0.30414 0.31511 0.31863 Eigenvalues --- 0.31918 0.32803 0.34010 0.35270 0.35272 Eigenvalues --- 0.35972 0.36065 0.37885 0.38793 0.39259 Eigenvalues --- 0.41536 0.41583 0.43838 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56430 0.55971 0.17565 -0.17539 -0.15645 D73 R17 D12 D9 D63 1 0.15560 -0.12170 -0.11676 0.11600 0.11169 RFO step: Lambda0=7.821755479D-09 Lambda=-4.63118280D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05954976 RMS(Int)= 0.00220050 Iteration 2 RMS(Cart)= 0.00266550 RMS(Int)= 0.00064015 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00064014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05429 0.00000 0.00000 -0.00036 -0.00036 2.05393 R2 2.66725 0.00000 0.00000 -0.00043 0.00017 2.66742 R3 2.61306 -0.00001 0.00000 0.00356 0.00383 2.61689 R4 2.61303 0.00001 0.00000 -0.00248 -0.00218 2.61085 R5 2.05429 0.00000 0.00000 0.00043 0.00043 2.05473 R6 2.05779 0.00000 0.00000 -0.00017 -0.00017 2.05762 R7 2.86224 0.00000 0.00000 0.00227 0.00213 2.86437 R8 4.34924 0.00001 0.00000 -0.10484 -0.10491 4.24433 R9 2.05776 0.00000 0.00000 0.00011 0.00011 2.05787 R10 2.86225 0.00000 0.00000 -0.00157 -0.00171 2.86054 R11 4.34814 0.00001 0.00000 0.10123 0.10116 4.44930 R12 2.94362 -0.00001 0.00000 -0.00187 -0.00224 2.94138 R13 2.07557 0.00000 0.00000 -0.00130 -0.00130 2.07428 R14 2.07628 0.00000 0.00000 -0.00021 -0.00021 2.07607 R15 2.07630 0.00000 0.00000 0.00018 0.00018 2.07648 R16 2.07549 0.00000 0.00000 0.00133 0.00133 2.07682 R17 2.61416 -0.00002 0.00000 -0.00044 -0.00090 2.61327 R18 2.04352 -0.00001 0.00000 0.00156 0.00156 2.04508 R19 2.63188 0.00001 0.00000 0.00808 0.00794 2.63981 R20 2.04354 0.00000 0.00000 -0.00202 -0.00202 2.04151 R21 2.63203 -0.00004 0.00000 -0.01045 -0.01046 2.62158 R22 2.68549 -0.00023 0.00000 -0.01414 -0.01392 2.67157 R23 2.68366 0.00018 0.00000 0.01314 0.01329 2.69695 R24 2.06665 -0.00001 0.00000 0.00058 0.00058 2.06724 R25 2.08719 0.00000 0.00000 -0.00054 -0.00054 2.08665 A1 2.09027 0.00000 0.00000 0.00106 0.00142 2.09169 A2 2.09658 0.00000 0.00000 0.00539 0.00566 2.10224 A3 2.06899 0.00000 0.00000 -0.00733 -0.00794 2.06105 A4 2.06885 0.00000 0.00000 0.00742 0.00684 2.07569 A5 2.09028 0.00000 0.00000 -0.00050 -0.00019 2.09009 A6 2.09680 0.00000 0.00000 -0.00508 -0.00482 2.09198 A7 2.07686 0.00000 0.00000 -0.00084 -0.00083 2.07603 A8 2.10652 0.00000 0.00000 -0.02068 -0.02259 2.08394 A9 1.69834 0.00000 0.00000 0.02489 0.02546 1.72380 A10 2.02357 0.00000 0.00000 0.00079 0.00120 2.02476 A11 1.73660 0.00000 0.00000 -0.01442 -0.01431 1.72229 A12 1.64318 0.00000 0.00000 0.03883 0.03873 1.68191 A13 2.07697 0.00000 0.00000 0.00055 0.00067 2.07764 A14 2.10562 0.00000 0.00000 0.01884 0.01691 2.12253 A15 1.69903 -0.00001 0.00000 -0.02668 -0.02613 1.67290 A16 2.02387 0.00000 0.00000 -0.00017 0.00037 2.02424 A17 1.73578 0.00000 0.00000 0.01623 0.01639 1.75217 A18 1.64444 0.00000 0.00000 -0.03500 -0.03519 1.60925 A19 1.96912 0.00001 0.00000 0.00188 -0.00174 1.96738 A20 1.92256 0.00000 0.00000 0.00690 0.00811 1.93067 A21 1.88625 0.00000 0.00000 -0.01105 -0.01004 1.87621 A22 1.93670 0.00000 0.00000 -0.00200 -0.00101 1.93569 A23 1.90566 0.00000 0.00000 -0.00203 -0.00092 1.90474 A24 1.83813 0.00000 0.00000 0.00621 0.00568 1.84381 A25 1.96918 0.00000 0.00000 -0.00082 -0.00427 1.96491 A26 1.88574 0.00000 0.00000 0.01029 0.01134 1.89708 A27 1.92294 0.00000 0.00000 -0.00577 -0.00468 1.91827 A28 1.90557 0.00000 0.00000 -0.00060 0.00058 1.90615 A29 1.93663 0.00000 0.00000 0.00142 0.00228 1.93891 A30 1.83835 0.00000 0.00000 -0.00443 -0.00495 1.83340 A31 1.86826 0.00000 0.00000 0.02378 0.02272 1.89098 A32 1.54535 0.00000 0.00000 0.03657 0.03726 1.58261 A33 1.78585 -0.00001 0.00000 -0.01854 -0.01778 1.76806 A34 2.22115 -0.00001 0.00000 -0.01667 -0.01760 2.20355 A35 1.90143 0.00002 0.00000 0.00050 0.00033 1.90176 A36 2.03247 -0.00001 0.00000 -0.00912 -0.00926 2.02321 A37 1.86846 0.00000 0.00000 -0.02324 -0.02424 1.84422 A38 1.54644 0.00000 0.00000 -0.03755 -0.03677 1.50967 A39 1.78434 0.00001 0.00000 0.02058 0.02120 1.80554 A40 2.22061 0.00001 0.00000 0.01832 0.01727 2.23788 A41 1.90200 -0.00001 0.00000 0.00131 0.00128 1.90328 A42 2.03242 0.00000 0.00000 0.00466 0.00459 2.03701 A43 1.87281 0.00002 0.00000 0.00256 0.00236 1.87517 A44 1.91173 0.00002 0.00000 0.00432 0.00431 1.91605 A45 1.91816 -0.00007 0.00000 -0.00424 -0.00413 1.91403 A46 1.91264 -0.00004 0.00000 -0.00660 -0.00655 1.90609 A47 1.91786 0.00005 0.00000 0.00620 0.00626 1.92412 A48 1.92976 0.00001 0.00000 -0.00212 -0.00212 1.92765 A49 1.84749 0.00006 0.00000 0.00943 0.00905 1.85654 A50 1.84828 -0.00009 0.00000 -0.00125 -0.00200 1.84628 D1 2.89392 0.00000 0.00000 -0.01239 -0.01214 2.88177 D2 0.00057 0.00000 0.00000 -0.01986 -0.01985 -0.01928 D3 0.00102 0.00000 0.00000 -0.00922 -0.00915 -0.00813 D4 -2.89233 0.00000 0.00000 -0.01669 -0.01685 -2.90918 D5 0.09496 0.00000 0.00000 0.02253 0.02263 0.11759 D6 2.81056 0.00000 0.00000 -0.03220 -0.03156 2.77899 D7 -1.74021 0.00000 0.00000 0.02461 0.02420 -1.71601 D8 2.98694 0.00000 0.00000 0.01870 0.01898 3.00591 D9 -0.58065 0.00000 0.00000 -0.03603 -0.03522 -0.61587 D10 1.15176 0.00000 0.00000 0.02078 0.02055 1.17231 D11 -2.98740 0.00000 0.00000 0.01705 0.01670 -2.97070 D12 0.58140 0.00000 0.00000 -0.03366 -0.03439 0.54702 D13 -1.15274 0.00000 0.00000 0.02008 0.02030 -1.13244 D14 -0.09501 0.00000 0.00000 0.02523 0.02509 -0.06992 D15 -2.80939 0.00000 0.00000 -0.02548 -0.02599 -2.83539 D16 1.73965 0.00000 0.00000 0.02826 0.02869 1.76835 D17 0.54729 0.00000 0.00000 0.12810 0.12793 0.67523 D18 2.72211 0.00000 0.00000 0.13213 0.13154 2.85366 D19 -1.56148 0.00000 0.00000 0.13704 0.13696 -1.42452 D20 -3.00793 0.00000 0.00000 0.07479 0.07503 -2.93290 D21 -0.83311 0.00000 0.00000 0.07882 0.07864 -0.75447 D22 1.16648 0.00000 0.00000 0.08372 0.08406 1.25054 D23 -1.21604 0.00000 0.00000 0.07867 0.07925 -1.13680 D24 0.95878 0.00001 0.00000 0.08270 0.08285 1.04163 D25 2.95837 0.00000 0.00000 0.08760 0.08827 3.04664 D26 -0.99840 -0.00001 0.00000 0.04993 0.05033 -0.94807 D27 3.03798 0.00000 0.00000 0.04902 0.04864 3.08663 D28 0.99982 0.00001 0.00000 0.05143 0.05129 1.05111 D29 -3.11249 -0.00001 0.00000 0.04763 0.04800 -3.06449 D30 0.92389 0.00000 0.00000 0.04672 0.04632 0.97021 D31 -1.11427 0.00001 0.00000 0.04913 0.04897 -1.06531 D32 1.12545 -0.00001 0.00000 0.04049 0.04062 1.16607 D33 -1.12134 0.00000 0.00000 0.03958 0.03893 -1.08241 D34 3.12367 0.00001 0.00000 0.04198 0.04158 -3.11793 D35 -0.55378 0.00000 0.00000 0.12578 0.12571 -0.42807 D36 1.55455 0.00000 0.00000 0.13155 0.13151 1.68607 D37 -2.72885 0.00000 0.00000 0.12894 0.12940 -2.59945 D38 3.00265 0.00000 0.00000 0.07656 0.07619 3.07883 D39 -1.17220 0.00000 0.00000 0.08233 0.08199 -1.09021 D40 0.82758 0.00000 0.00000 0.07971 0.07988 0.90746 D41 1.21098 0.00000 0.00000 0.07633 0.07570 1.28668 D42 -2.96387 0.00000 0.00000 0.08210 0.08150 -2.88237 D43 -0.96409 0.00000 0.00000 0.07948 0.07939 -0.88470 D44 0.99449 0.00000 0.00000 0.05060 0.05015 1.04463 D45 -3.04203 0.00001 0.00000 0.05113 0.05146 -2.99056 D46 -1.00378 0.00001 0.00000 0.04895 0.04900 -0.95478 D47 3.10868 0.00000 0.00000 0.04798 0.04763 -3.12688 D48 -0.92783 0.00001 0.00000 0.04852 0.04894 -0.87889 D49 1.11041 0.00001 0.00000 0.04634 0.04648 1.15689 D50 -1.12881 0.00000 0.00000 0.04267 0.04258 -1.08623 D51 1.11786 0.00001 0.00000 0.04320 0.04390 1.16176 D52 -3.12708 0.00001 0.00000 0.04102 0.04144 -3.08565 D53 0.00433 0.00000 0.00000 -0.16005 -0.15993 -0.15560 D54 -2.09266 0.00000 0.00000 -0.17210 -0.17189 -2.26455 D55 2.17189 0.00000 0.00000 -0.16718 -0.16753 2.00437 D56 -2.16274 0.00000 0.00000 -0.16901 -0.16855 -2.33129 D57 2.02345 0.00000 0.00000 -0.18106 -0.18051 1.84294 D58 0.00482 0.00000 0.00000 -0.17613 -0.17614 -0.17132 D59 2.10200 0.00000 0.00000 -0.17420 -0.17432 1.92768 D60 0.00501 0.00000 0.00000 -0.18625 -0.18628 -0.18127 D61 -2.01362 0.00000 0.00000 -0.18132 -0.18191 -2.19554 D62 0.00226 0.00000 0.00000 -0.06056 -0.06053 -0.05827 D63 -1.77104 0.00000 0.00000 0.00068 0.00141 -1.76963 D64 1.91987 0.00001 0.00000 -0.04738 -0.04721 1.87266 D65 1.77419 0.00000 0.00000 0.00062 -0.00009 1.77410 D66 0.00089 0.00000 0.00000 0.06186 0.06185 0.06274 D67 -2.59138 0.00001 0.00000 0.01380 0.01323 -2.57815 D68 -1.91674 0.00000 0.00000 -0.05081 -0.05104 -1.96778 D69 2.59315 0.00000 0.00000 0.01043 0.01090 2.60405 D70 0.00087 0.00001 0.00000 -0.03763 -0.03772 -0.03685 D71 -2.15853 0.00000 0.00000 0.03418 0.03494 -2.12359 D72 -0.18476 0.00001 0.00000 0.05247 0.05229 -0.13247 D73 2.47418 0.00000 0.00000 0.00419 0.00385 2.47803 D74 2.15673 0.00001 0.00000 -0.00661 -0.00742 2.14931 D75 0.18321 0.00001 0.00000 0.00943 0.00949 0.19270 D76 -2.47554 0.00002 0.00000 -0.03782 -0.03750 -2.51304 D77 -0.29593 -0.00002 0.00000 0.02283 0.02282 -0.27311 D78 -2.37091 0.00000 0.00000 0.02686 0.02691 -2.34400 D79 1.78889 0.00002 0.00000 0.02942 0.02941 1.81830 D80 0.29656 0.00000 0.00000 -0.04690 -0.04675 0.24981 D81 2.37096 0.00003 0.00000 -0.04389 -0.04386 2.32710 D82 -1.78845 0.00004 0.00000 -0.04680 -0.04672 -1.83517 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.293633 0.001800 NO RMS Displacement 0.059544 0.001200 NO Predicted change in Energy=-1.436311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745879 0.695253 1.518794 2 1 0 0.247551 1.221793 2.328584 3 6 0 0.806139 -0.714952 1.529986 4 6 0 1.052048 1.351614 0.338490 5 1 0 0.887639 2.426103 0.275041 6 6 0 1.155804 -1.378157 0.369506 7 1 0 1.048174 -2.460949 0.326551 8 1 0 0.369104 -1.267161 2.358428 9 6 0 2.128972 0.789278 -0.567898 10 6 0 2.102727 -0.765337 -0.640033 11 1 0 3.114063 -1.153067 -0.454888 12 1 0 1.845752 -1.110038 -1.651449 13 1 0 2.058431 1.229193 -1.571070 14 1 0 3.099513 1.114922 -0.169217 15 6 0 -0.694922 0.667904 -0.896489 16 6 0 -0.735482 -0.714037 -0.865608 17 1 0 -0.403223 -1.409553 -1.622548 18 1 0 -0.364835 1.280108 -1.725601 19 6 0 -2.569868 0.039199 0.181522 20 8 0 -1.798199 -1.118188 -0.070726 21 8 0 -1.767325 1.170190 -0.155494 22 1 0 -2.830596 0.086265 1.242888 23 1 0 -3.482732 0.019799 -0.439431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086892 0.000000 3 C 1.411536 2.168123 0.000000 4 C 1.384798 2.150475 2.398088 0.000000 5 H 2.136085 2.465181 3.383453 1.088845 0.000000 6 C 2.405812 3.379741 1.381601 2.731918 3.814870 7 H 3.387394 4.267519 2.134325 3.812583 4.889960 8 H 2.167490 2.492098 1.087314 3.377061 4.271953 9 C 2.505209 3.480865 2.900640 1.515759 2.220507 10 C 2.938519 4.025302 2.528372 2.557912 3.535405 11 H 3.594440 4.648071 3.075416 3.339877 4.277875 12 H 3.810411 4.881838 3.370225 3.263365 4.139280 13 H 3.399286 4.299610 3.868395 2.161993 2.492283 14 H 2.926618 3.792640 3.390471 2.122711 2.609396 15 C 2.812515 3.405311 3.170686 2.246004 2.639743 16 C 3.141003 3.862208 2.848766 2.985301 3.714307 17 H 3.952047 4.791548 3.447245 3.686126 4.469835 18 H 3.478769 4.100589 3.993781 2.504624 2.623845 19 C 3.634953 3.734469 3.712752 3.855561 4.202430 20 O 3.505349 3.926485 3.083415 3.793584 4.460412 21 O 3.056959 3.198911 3.607952 2.868065 2.968418 22 H 3.638428 3.455886 3.734998 4.182578 4.498537 23 H 4.708719 4.798094 4.776283 4.789898 5.039932 6 7 8 9 10 6 C 0.000000 7 H 1.088976 0.000000 8 H 2.141735 2.452507 0.000000 9 C 2.554125 3.540077 3.986159 0.000000 10 C 1.513730 2.218438 3.499721 1.556509 0.000000 11 H 2.136602 2.566924 3.932247 2.180798 1.098824 12 H 2.152248 2.524594 4.276013 2.204925 1.099006 13 H 3.373254 4.270683 4.952430 1.097659 2.201577 14 H 3.206815 4.152184 4.417968 1.098608 2.179592 15 C 3.035505 3.784697 3.933333 2.845537 3.153853 16 C 2.354469 2.766654 3.452603 3.248643 2.847620 17 H 2.529789 2.647825 4.057701 3.515560 2.767695 18 H 3.710551 4.494822 4.868936 2.792895 3.383956 19 C 3.990598 4.400227 3.883691 4.816986 4.812003 20 O 2.997919 3.172171 3.258862 4.394118 3.958009 21 O 3.913359 4.620019 4.101806 3.936534 4.354118 22 H 4.335748 4.729992 3.648872 5.326395 5.348672 23 H 4.911688 5.222064 4.931625 5.665671 5.643938 11 12 13 14 15 11 H 0.000000 12 H 1.744196 0.000000 13 H 2.834675 2.350254 0.000000 14 H 2.285955 2.952858 1.749886 0.000000 15 C 4.244915 3.191562 2.889819 3.889277 0.000000 16 C 3.896207 2.727110 3.475596 4.305488 1.382881 17 H 3.714904 2.269016 3.609068 4.555689 2.219927 18 H 4.431453 3.256530 2.428722 3.801489 1.082210 19 C 5.842396 4.917136 5.090071 5.781183 2.252288 20 O 4.927383 3.972043 4.757607 5.383684 2.255932 21 O 5.414342 4.526770 4.079674 4.867170 1.396930 22 H 6.305343 5.628193 5.755626 6.182100 3.078367 23 H 6.700265 5.580167 5.783401 6.678193 2.898418 16 17 18 19 20 16 C 0.000000 17 H 1.080322 0.000000 18 H 2.203084 2.691908 0.000000 19 C 2.242503 3.169842 3.168461 0.000000 20 O 1.387279 2.106894 3.247301 1.413735 0.000000 21 O 2.262581 3.266205 2.108150 1.427165 2.290156 22 H 3.078269 4.042318 4.039451 1.093935 2.059643 23 H 2.875331 3.595301 3.600541 1.104210 2.066062 21 22 23 21 O 0.000000 22 H 2.064198 0.000000 23 H 2.084861 1.805519 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766644 -0.645636 1.487894 2 1 0 -0.284577 -1.131254 2.332359 3 6 0 -0.849315 0.762691 1.440843 4 6 0 -1.027029 -1.353241 0.326361 5 1 0 -0.843968 -2.426476 0.310825 6 6 0 -1.174454 1.373482 0.245000 7 1 0 -1.082577 2.455388 0.161894 8 1 0 -0.445978 1.354529 2.258950 9 6 0 -2.085033 -0.845436 -0.632955 10 6 0 -2.081019 0.705330 -0.766481 11 1 0 -3.103397 1.082977 -0.626695 12 1 0 -1.799331 1.014034 -1.782930 13 1 0 -1.977617 -1.323439 -1.615213 14 1 0 -3.061844 -1.171368 -0.250139 15 6 0 0.745178 -0.689568 -0.883331 16 6 0 0.763124 0.693000 -0.906634 17 1 0 0.442800 1.352328 -1.700218 18 1 0 0.449688 -1.339568 -1.696573 19 6 0 2.576940 0.012807 0.223069 20 8 0 1.795112 1.146136 -0.097801 21 8 0 1.802671 -1.143999 -0.091741 22 1 0 2.806496 0.012166 1.292647 23 1 0 3.507559 0.023014 -0.371172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541640 1.0005294 0.9291001 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4243977948 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 0.018355 -0.000420 -0.007137 Ang= 2.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490295781 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301729 -0.000459442 0.000065415 2 1 -0.000031040 -0.000008455 0.000002715 3 6 0.000327510 0.000169620 0.000296430 4 6 0.000720546 0.000414062 0.000232520 5 1 -0.000091276 0.000023338 0.000030930 6 6 -0.000710009 0.000024298 -0.000262755 7 1 0.000093683 -0.000010944 0.000051649 8 1 -0.000083992 0.000028072 -0.000020997 9 6 -0.000028966 -0.000279190 -0.000138361 10 6 0.000055212 0.000158043 -0.000157153 11 1 -0.000017021 0.000115084 0.000288991 12 1 0.000248415 -0.000014515 -0.000121606 13 1 -0.000251380 -0.000117200 -0.000041109 14 1 0.000153066 0.000011039 -0.000248969 15 6 -0.000299690 0.001478902 -0.000646483 16 6 0.000727609 -0.000209047 0.000494271 17 1 -0.000438344 0.000165490 -0.000303934 18 1 0.000380538 0.000137045 0.000161293 19 6 -0.000583089 0.005530487 0.000453922 20 8 0.002189694 -0.004058820 0.000348399 21 8 -0.001980415 -0.003759718 -0.000268042 22 1 -0.000192820 -0.000448740 0.000026557 23 1 0.000113499 0.001110593 -0.000243683 ------------------------------------------------------------------- Cartesian Forces: Max 0.005530487 RMS 0.001067156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004047711 RMS 0.000476559 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03839 0.00067 0.00160 0.00301 0.00515 Eigenvalues --- 0.01343 0.01450 0.01494 0.01609 0.02305 Eigenvalues --- 0.02416 0.02518 0.02699 0.03195 0.03567 Eigenvalues --- 0.03638 0.04078 0.04359 0.04680 0.05002 Eigenvalues --- 0.05193 0.05459 0.05968 0.07196 0.07446 Eigenvalues --- 0.07505 0.07957 0.08522 0.09028 0.09543 Eigenvalues --- 0.10047 0.10360 0.10660 0.11143 0.11805 Eigenvalues --- 0.11869 0.12653 0.14551 0.18574 0.18903 Eigenvalues --- 0.23909 0.25476 0.25834 0.25910 0.28628 Eigenvalues --- 0.29374 0.29886 0.30410 0.31507 0.31871 Eigenvalues --- 0.31913 0.32802 0.34008 0.35270 0.35272 Eigenvalues --- 0.35972 0.36065 0.37909 0.38793 0.39269 Eigenvalues --- 0.41519 0.41589 0.43827 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D73 1 -0.57831 -0.54459 0.18039 -0.16908 -0.16210 D76 R17 D9 D65 D12 1 0.14473 0.12169 -0.11875 0.11635 0.11420 RFO step: Lambda0=3.607075892D-07 Lambda=-4.49876457D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03492748 RMS(Int)= 0.00077396 Iteration 2 RMS(Cart)= 0.00092859 RMS(Int)= 0.00023680 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00023680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05393 0.00001 0.00000 0.00030 0.00030 2.05423 R2 2.66742 -0.00018 0.00000 -0.00066 -0.00043 2.66698 R3 2.61689 0.00033 0.00000 -0.00267 -0.00258 2.61431 R4 2.61085 0.00012 0.00000 0.00159 0.00171 2.61256 R5 2.05473 0.00000 0.00000 -0.00032 -0.00032 2.05440 R6 2.05762 0.00003 0.00000 0.00007 0.00007 2.05769 R7 2.86437 0.00018 0.00000 -0.00131 -0.00136 2.86301 R8 4.24433 0.00021 0.00000 0.07511 0.07509 4.31942 R9 2.05787 0.00000 0.00000 -0.00004 -0.00004 2.05783 R10 2.86054 0.00027 0.00000 0.00157 0.00152 2.86205 R11 4.44930 -0.00020 0.00000 -0.07268 -0.07272 4.37658 R12 2.94138 -0.00019 0.00000 0.00126 0.00112 2.94250 R13 2.07428 0.00001 0.00000 0.00074 0.00074 2.07501 R14 2.07607 0.00005 0.00000 0.00025 0.00025 2.07632 R15 2.07648 -0.00001 0.00000 -0.00017 -0.00017 2.07630 R16 2.07682 0.00006 0.00000 -0.00075 -0.00075 2.07607 R17 2.61327 0.00064 0.00000 0.00147 0.00133 2.61459 R18 2.04508 0.00007 0.00000 -0.00115 -0.00115 2.04393 R19 2.63981 -0.00021 0.00000 -0.00540 -0.00544 2.63438 R20 2.04151 -0.00003 0.00000 0.00152 0.00152 2.04303 R21 2.62158 0.00062 0.00000 0.00714 0.00715 2.62873 R22 2.67157 0.00405 0.00000 0.01478 0.01483 2.68640 R23 2.69695 -0.00315 0.00000 -0.01388 -0.01385 2.68310 R24 2.06724 0.00005 0.00000 -0.00041 -0.00041 2.06683 R25 2.08665 0.00002 0.00000 0.00034 0.00034 2.08699 A1 2.09169 -0.00005 0.00000 -0.00122 -0.00110 2.09059 A2 2.10224 -0.00003 0.00000 -0.00379 -0.00371 2.09854 A3 2.06105 0.00009 0.00000 0.00587 0.00567 2.06672 A4 2.07569 -0.00005 0.00000 -0.00439 -0.00455 2.07114 A5 2.09009 0.00001 0.00000 -0.00010 -0.00001 2.09008 A6 2.09198 0.00003 0.00000 0.00283 0.00290 2.09489 A7 2.07603 -0.00002 0.00000 0.00087 0.00085 2.07688 A8 2.08394 -0.00001 0.00000 0.01534 0.01453 2.09847 A9 1.72380 0.00000 0.00000 -0.01761 -0.01736 1.70644 A10 2.02476 0.00009 0.00000 0.00009 0.00019 2.02495 A11 1.72229 -0.00005 0.00000 0.00869 0.00870 1.73099 A12 1.68191 -0.00008 0.00000 -0.02579 -0.02574 1.65617 A13 2.07764 0.00001 0.00000 -0.00068 -0.00067 2.07697 A14 2.12253 -0.00003 0.00000 -0.00930 -0.01005 2.11248 A15 1.67290 0.00011 0.00000 0.01711 0.01733 1.69023 A16 2.02424 -0.00001 0.00000 -0.00126 -0.00109 2.02315 A17 1.75217 -0.00001 0.00000 -0.01008 -0.01002 1.74215 A18 1.60925 -0.00002 0.00000 0.02297 0.02289 1.63214 A19 1.96738 -0.00003 0.00000 0.00316 0.00191 1.96929 A20 1.93067 0.00003 0.00000 -0.00547 -0.00506 1.92562 A21 1.87621 0.00008 0.00000 0.00573 0.00608 1.88230 A22 1.93569 0.00001 0.00000 -0.00005 0.00029 1.93598 A23 1.90474 -0.00009 0.00000 -0.00033 0.00005 1.90479 A24 1.84381 0.00000 0.00000 -0.00319 -0.00337 1.84044 A25 1.96491 0.00009 0.00000 0.00482 0.00359 1.96849 A26 1.89708 -0.00003 0.00000 -0.00764 -0.00726 1.88982 A27 1.91827 0.00003 0.00000 0.00217 0.00257 1.92083 A28 1.90615 -0.00009 0.00000 -0.00106 -0.00064 1.90551 A29 1.93891 -0.00004 0.00000 -0.00211 -0.00180 1.93711 A30 1.83340 0.00004 0.00000 0.00350 0.00332 1.83672 A31 1.89098 -0.00015 0.00000 -0.01572 -0.01606 1.87491 A32 1.58261 -0.00013 0.00000 -0.02499 -0.02470 1.55791 A33 1.76806 0.00035 0.00000 0.01074 0.01101 1.77907 A34 2.20355 0.00022 0.00000 0.01359 0.01316 2.21671 A35 1.90176 -0.00032 0.00000 -0.00057 -0.00066 1.90111 A36 2.02321 0.00010 0.00000 0.00642 0.00631 2.02952 A37 1.84422 0.00002 0.00000 0.01763 0.01733 1.86155 A38 1.50967 0.00013 0.00000 0.02464 0.02497 1.53463 A39 1.80554 -0.00002 0.00000 -0.01232 -0.01214 1.79340 A40 2.23788 -0.00017 0.00000 -0.01266 -0.01319 2.22469 A41 1.90328 0.00015 0.00000 -0.00056 -0.00058 1.90270 A42 2.03701 -0.00006 0.00000 -0.00320 -0.00329 2.03372 A43 1.87517 -0.00022 0.00000 -0.00165 -0.00176 1.87342 A44 1.91605 -0.00026 0.00000 -0.00519 -0.00518 1.91086 A45 1.91403 0.00094 0.00000 0.00340 0.00345 1.91747 A46 1.90609 0.00059 0.00000 0.00749 0.00753 1.91362 A47 1.92412 -0.00107 0.00000 -0.00593 -0.00592 1.91820 A48 1.92765 0.00002 0.00000 0.00177 0.00178 1.92943 A49 1.85654 -0.00108 0.00000 -0.00762 -0.00774 1.84879 A50 1.84628 0.00147 0.00000 0.00371 0.00343 1.84971 D1 2.88177 -0.00003 0.00000 0.00437 0.00449 2.88626 D2 -0.01928 0.00000 0.00000 0.01169 0.01170 -0.00758 D3 -0.00813 -0.00007 0.00000 0.00115 0.00119 -0.00694 D4 -2.90918 -0.00004 0.00000 0.00847 0.00840 -2.90078 D5 0.11759 -0.00007 0.00000 -0.01659 -0.01655 0.10105 D6 2.77899 0.00009 0.00000 0.02058 0.02081 2.79980 D7 -1.71601 -0.00001 0.00000 -0.01633 -0.01646 -1.73246 D8 3.00591 -0.00003 0.00000 -0.01296 -0.01283 2.99308 D9 -0.61587 0.00012 0.00000 0.02421 0.02452 -0.59135 D10 1.17231 0.00003 0.00000 -0.01270 -0.01274 1.15957 D11 -2.97070 -0.00009 0.00000 -0.01114 -0.01129 -2.98199 D12 0.54702 0.00001 0.00000 0.02365 0.02337 0.57039 D13 -1.13244 -0.00003 0.00000 -0.01281 -0.01275 -1.14518 D14 -0.06992 -0.00012 0.00000 -0.01889 -0.01894 -0.08885 D15 -2.83539 -0.00002 0.00000 0.01590 0.01572 -2.81966 D16 1.76835 -0.00006 0.00000 -0.02055 -0.02040 1.74795 D17 0.67523 -0.00017 0.00000 -0.07796 -0.07801 0.59722 D18 2.85366 -0.00016 0.00000 -0.07988 -0.08009 2.77356 D19 -1.42452 -0.00010 0.00000 -0.08331 -0.08335 -1.50787 D20 -2.93290 -0.00005 0.00000 -0.04180 -0.04169 -2.97459 D21 -0.75447 -0.00004 0.00000 -0.04372 -0.04378 -0.79825 D22 1.25054 0.00003 0.00000 -0.04715 -0.04704 1.20350 D23 -1.13680 -0.00012 0.00000 -0.04548 -0.04525 -1.18205 D24 1.04163 -0.00011 0.00000 -0.04740 -0.04734 0.99429 D25 3.04664 -0.00004 0.00000 -0.05083 -0.05060 2.99605 D26 -0.94807 0.00009 0.00000 -0.02644 -0.02628 -0.97436 D27 3.08663 -0.00005 0.00000 -0.02595 -0.02614 3.06049 D28 1.05111 -0.00016 0.00000 -0.02802 -0.02807 1.02304 D29 -3.06449 0.00013 0.00000 -0.02493 -0.02476 -3.08925 D30 0.97021 -0.00001 0.00000 -0.02445 -0.02462 0.94559 D31 -1.06531 -0.00012 0.00000 -0.02651 -0.02655 -1.09186 D32 1.16607 0.00006 0.00000 -0.02087 -0.02076 1.14531 D33 -1.08241 -0.00008 0.00000 -0.02038 -0.02062 -1.10303 D34 -3.11793 -0.00019 0.00000 -0.02245 -0.02254 -3.14048 D35 -0.42807 -0.00006 0.00000 -0.07572 -0.07572 -0.50379 D36 1.68607 -0.00014 0.00000 -0.07921 -0.07923 1.60684 D37 -2.59945 -0.00009 0.00000 -0.07808 -0.07792 -2.67737 D38 3.07883 0.00004 0.00000 -0.04211 -0.04224 3.03660 D39 -1.09021 -0.00004 0.00000 -0.04561 -0.04574 -1.13596 D40 0.90746 0.00000 0.00000 -0.04448 -0.04443 0.86302 D41 1.28668 0.00006 0.00000 -0.04228 -0.04247 1.24421 D42 -2.88237 -0.00002 0.00000 -0.04578 -0.04598 -2.92835 D43 -0.88470 0.00002 0.00000 -0.04465 -0.04467 -0.92937 D44 1.04463 0.00004 0.00000 -0.02592 -0.02609 1.01854 D45 -2.99056 -0.00009 0.00000 -0.02896 -0.02876 -3.01932 D46 -0.95478 -0.00013 0.00000 -0.02705 -0.02701 -0.98179 D47 -3.12688 0.00008 0.00000 -0.02423 -0.02440 3.13191 D48 -0.87889 -0.00005 0.00000 -0.02727 -0.02707 -0.90596 D49 1.15689 -0.00009 0.00000 -0.02537 -0.02532 1.13157 D50 -1.08623 0.00006 0.00000 -0.02173 -0.02183 -1.10806 D51 1.16176 -0.00007 0.00000 -0.02477 -0.02450 1.13726 D52 -3.08565 -0.00011 0.00000 -0.02286 -0.02275 -3.10840 D53 -0.15560 0.00009 0.00000 0.09560 0.09562 -0.05998 D54 -2.26455 0.00013 0.00000 0.10285 0.10291 -2.16164 D55 2.00437 0.00017 0.00000 0.10043 0.10029 2.10466 D56 -2.33129 0.00007 0.00000 0.10048 0.10064 -2.23065 D57 1.84294 0.00011 0.00000 0.10773 0.10793 1.95087 D58 -0.17132 0.00014 0.00000 0.10531 0.10531 -0.06601 D59 1.92768 0.00011 0.00000 0.10458 0.10453 2.03221 D60 -0.18127 0.00015 0.00000 0.11182 0.11182 -0.06945 D61 -2.19554 0.00018 0.00000 0.10940 0.10920 -2.08634 D62 -0.05827 0.00000 0.00000 0.03224 0.03224 -0.02603 D63 -1.76963 -0.00013 0.00000 -0.01032 -0.00999 -1.77962 D64 1.87266 0.00005 0.00000 0.02630 0.02634 1.89900 D65 1.77410 -0.00019 0.00000 -0.00756 -0.00787 1.76623 D66 0.06274 -0.00032 0.00000 -0.05011 -0.05010 0.01264 D67 -2.57815 -0.00014 0.00000 -0.01349 -0.01377 -2.59192 D68 -1.96778 -0.00019 0.00000 0.02763 0.02752 -1.94026 D69 2.60405 -0.00032 0.00000 -0.01493 -0.01471 2.58934 D70 -0.03685 -0.00014 0.00000 0.02170 0.02162 -0.01523 D71 -2.12359 -0.00004 0.00000 -0.02002 -0.01979 -2.14338 D72 -0.13247 -0.00016 0.00000 -0.03286 -0.03294 -0.16541 D73 2.47803 -0.00009 0.00000 0.00136 0.00117 2.47920 D74 2.14931 -0.00010 0.00000 0.01041 0.01011 2.15942 D75 0.19270 -0.00018 0.00000 -0.00351 -0.00352 0.18918 D76 -2.51304 0.00002 0.00000 0.03155 0.03167 -2.48136 D77 -0.27311 0.00012 0.00000 -0.01684 -0.01681 -0.28992 D78 -2.34400 -0.00031 0.00000 -0.02197 -0.02194 -2.36594 D79 1.81830 -0.00077 0.00000 -0.02303 -0.02303 1.79528 D80 0.24981 0.00005 0.00000 0.03096 0.03100 0.28081 D81 2.32710 -0.00006 0.00000 0.02794 0.02796 2.35505 D82 -1.83517 -0.00034 0.00000 0.03121 0.03125 -1.80393 Item Value Threshold Converged? Maximum Force 0.004048 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.174345 0.001800 NO RMS Displacement 0.034908 0.001200 NO Predicted change in Energy=-2.707800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770163 0.701504 1.526133 2 1 0 0.290518 1.235520 2.342493 3 6 0 0.793694 -0.709602 1.529587 4 6 0 1.088320 1.362327 0.353114 5 1 0 0.939014 2.439456 0.296899 6 6 0 1.124760 -1.370262 0.361147 7 1 0 0.999964 -2.450933 0.312133 8 1 0 0.338079 -1.254764 2.352444 9 6 0 2.121985 0.784389 -0.591802 10 6 0 2.109793 -0.772380 -0.621734 11 1 0 3.113050 -1.145999 -0.374555 12 1 0 1.904442 -1.144876 -1.634662 13 1 0 1.989569 1.197046 -1.600708 14 1 0 3.111069 1.130556 -0.261477 15 6 0 -0.709043 0.680081 -0.883265 16 6 0 -0.722745 -0.703326 -0.865932 17 1 0 -0.396174 -1.374082 -1.648412 18 1 0 -0.377425 1.317798 -1.691481 19 6 0 -2.576129 0.017138 0.176772 20 8 0 -1.785880 -1.136276 -0.080214 21 8 0 -1.777854 1.152393 -0.123037 22 1 0 -2.860908 0.036410 1.232588 23 1 0 -3.473649 0.008064 -0.466694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087049 0.000000 3 C 1.411307 2.167372 0.000000 4 C 1.383432 2.147137 2.400788 0.000000 5 H 2.135416 2.460582 3.384850 1.088881 0.000000 6 C 2.403154 3.378135 1.382508 2.732844 3.814785 7 H 3.385921 4.267975 2.134707 3.814503 4.890793 8 H 2.167135 2.490758 1.087143 3.377772 4.270088 9 C 2.513949 3.488249 2.914903 1.515038 2.220013 10 C 2.929211 4.015976 2.522745 2.559435 3.539845 11 H 3.537655 4.584830 3.032426 3.304652 4.246501 12 H 3.832275 4.908034 3.381670 3.302025 4.184545 13 H 3.392587 4.293843 3.855408 2.158005 2.499632 14 H 2.976487 3.840206 3.458948 2.126723 2.596695 15 C 2.827315 3.422448 3.164063 2.285740 2.684079 16 C 3.150286 3.883275 2.835161 3.005487 3.740415 17 H 3.968140 4.817561 3.457889 3.701049 4.484422 18 H 3.471284 4.089727 3.982104 2.516100 2.635296 19 C 3.672437 3.793740 3.703237 3.907533 4.270630 20 O 3.534280 3.975720 3.070457 3.832990 4.511443 21 O 3.068461 3.219303 3.579253 2.913031 3.035498 22 H 3.703133 3.549822 3.741772 4.257691 4.592336 23 H 4.739426 4.854599 4.765543 4.828838 5.095717 6 7 8 9 10 6 C 0.000000 7 H 1.088956 0.000000 8 H 2.144171 2.455968 0.000000 9 C 2.558337 3.541657 4.001131 0.000000 10 C 1.514532 2.218416 3.495340 1.557104 0.000000 11 H 2.131865 2.576728 3.892148 2.180780 1.098732 12 H 2.154520 2.512743 4.285158 2.203847 1.098611 13 H 3.344823 4.236276 4.936214 1.098049 2.202608 14 H 3.253794 4.196767 4.495754 1.098741 2.180253 15 C 3.019156 3.762038 3.912787 2.847903 3.181805 16 C 2.315989 2.722075 3.433275 3.221945 2.843884 17 H 2.520235 2.636768 4.069424 3.480883 2.774164 18 H 3.700745 4.484975 4.845962 2.782242 3.420447 19 C 3.956697 4.347198 3.852776 4.821997 4.818590 20 O 2.953197 3.105348 3.231572 4.384299 3.949928 21 O 3.876002 4.570515 4.049640 3.945112 4.366606 22 H 4.315517 4.684063 3.626944 5.358833 5.366611 23 H 4.871393 5.163957 4.906276 5.650615 5.639854 11 12 13 14 15 11 H 0.000000 12 H 1.746025 0.000000 13 H 2.873243 2.343714 0.000000 14 H 2.279363 2.918762 1.748063 0.000000 15 C 4.266351 3.274961 2.839803 3.896512 0.000000 16 C 3.892394 2.772728 3.392338 4.292624 1.383584 17 H 3.740239 2.312047 3.507812 4.527423 2.214255 18 H 4.470794 3.357812 2.371809 3.774859 1.081604 19 C 5.832975 4.970622 5.039564 5.811710 2.247038 20 O 4.907774 4.004355 4.691514 5.399211 2.259120 21 O 5.409881 4.595841 4.047095 4.890931 1.394052 22 H 6.298346 5.685518 5.736006 6.252510 3.085720 23 H 6.687672 5.622924 5.704946 6.682859 2.875445 16 17 18 19 20 16 C 0.000000 17 H 1.081127 0.000000 18 H 2.210366 2.692290 0.000000 19 C 2.245291 3.165279 3.164867 0.000000 20 O 1.391062 2.108810 3.256133 1.421583 0.000000 21 O 2.260275 3.258663 2.109165 1.419835 2.289083 22 H 3.085893 4.045313 4.044728 1.093717 2.062601 23 H 2.869310 3.574582 3.578003 1.104389 2.075439 21 22 23 21 O 0.000000 22 H 2.063042 0.000000 23 H 2.074442 1.806603 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796158 -0.679846 1.477142 2 1 0 -0.337553 -1.197227 2.315995 3 6 0 -0.827197 0.730959 1.455850 4 6 0 -1.076735 -1.362210 0.306869 5 1 0 -0.920203 -2.439260 0.273365 6 6 0 -1.127758 1.369870 0.267244 7 1 0 -1.007278 2.450257 0.203429 8 1 0 -0.398473 1.292555 2.282097 9 6 0 -2.085628 -0.806271 -0.677208 10 6 0 -2.080759 0.749814 -0.733321 11 1 0 -3.092703 1.121783 -0.521611 12 1 0 -1.848123 1.106317 -1.746105 13 1 0 -1.921884 -1.235147 -1.674687 14 1 0 -3.082028 -1.152488 -0.369714 15 6 0 0.752066 -0.690631 -0.888570 16 6 0 0.757987 0.692928 -0.894445 17 1 0 0.450690 1.348480 -1.697350 18 1 0 0.447348 -1.343807 -1.695028 19 6 0 2.584161 0.000848 0.213457 20 8 0 1.795632 1.145194 -0.085865 21 8 0 1.800882 -1.143880 -0.089864 22 1 0 2.838344 0.001054 1.277228 23 1 0 3.499878 0.004209 -0.403896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529359 0.9993227 0.9277787 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1623054833 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.010385 0.000294 0.004548 Ang= -1.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490558937 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038146 0.000018730 -0.000047526 2 1 0.000012305 0.000004416 0.000001484 3 6 0.000106452 -0.000057224 0.000051052 4 6 0.000064233 -0.000045490 0.000062489 5 1 0.000018716 0.000000560 -0.000008142 6 6 -0.000178581 0.000125173 -0.000102368 7 1 -0.000006061 0.000001848 -0.000006655 8 1 -0.000010310 -0.000000285 -0.000005564 9 6 -0.000000217 0.000121597 0.000071981 10 6 -0.000020332 -0.000159492 -0.000002377 11 1 -0.000026425 -0.000007455 0.000065171 12 1 0.000087557 -0.000068534 0.000007124 13 1 -0.000090690 0.000000419 0.000016344 14 1 0.000005864 0.000080395 -0.000109950 15 6 -0.000169844 -0.000106653 -0.000066659 16 6 0.000204674 0.000076435 0.000025929 17 1 -0.000034097 0.000024461 -0.000052043 18 1 0.000027600 0.000000792 0.000013997 19 6 -0.000015010 -0.000237659 -0.000088262 20 8 -0.000100794 0.000133193 0.000095431 21 8 0.000191835 0.000115661 0.000094688 22 1 -0.000018026 0.000019605 -0.000006857 23 1 -0.000010702 -0.000040495 -0.000009286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237659 RMS 0.000080062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173024 RMS 0.000032823 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03821 0.00056 0.00150 0.00309 0.00503 Eigenvalues --- 0.01343 0.01449 0.01494 0.01609 0.02304 Eigenvalues --- 0.02418 0.02517 0.02698 0.03197 0.03569 Eigenvalues --- 0.03640 0.04080 0.04359 0.04686 0.05003 Eigenvalues --- 0.05197 0.05463 0.05970 0.07199 0.07449 Eigenvalues --- 0.07506 0.07956 0.08524 0.09042 0.09552 Eigenvalues --- 0.10080 0.10355 0.10660 0.11159 0.11808 Eigenvalues --- 0.11869 0.12656 0.14565 0.18634 0.18912 Eigenvalues --- 0.23915 0.25498 0.25854 0.25886 0.28661 Eigenvalues --- 0.29316 0.29887 0.30414 0.31510 0.31885 Eigenvalues --- 0.31919 0.32800 0.34008 0.35270 0.35272 Eigenvalues --- 0.35972 0.36066 0.37892 0.38793 0.39263 Eigenvalues --- 0.41534 0.41589 0.43838 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D73 1 0.57179 0.55185 -0.17861 0.17111 0.15584 D76 R17 D9 D12 D65 1 -0.14760 -0.12135 0.11839 -0.11544 -0.11468 RFO step: Lambda0=2.103024527D-08 Lambda=-5.69443263D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02322355 RMS(Int)= 0.00032480 Iteration 2 RMS(Cart)= 0.00040103 RMS(Int)= 0.00009337 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05423 0.00000 0.00000 0.00009 0.00009 2.05431 R2 2.66698 0.00002 0.00000 0.00042 0.00051 2.66749 R3 2.61431 -0.00003 0.00000 -0.00177 -0.00173 2.61258 R4 2.61256 -0.00001 0.00000 0.00053 0.00057 2.61313 R5 2.05440 0.00000 0.00000 -0.00013 -0.00013 2.05427 R6 2.05769 0.00000 0.00000 0.00006 0.00006 2.05775 R7 2.86301 -0.00006 0.00000 -0.00115 -0.00118 2.86183 R8 4.31942 0.00000 0.00000 0.03539 0.03537 4.35479 R9 2.05783 0.00000 0.00000 -0.00002 -0.00002 2.05781 R10 2.86205 -0.00006 0.00000 0.00009 0.00007 2.86212 R11 4.37658 -0.00006 0.00000 -0.03477 -0.03477 4.34182 R12 2.94250 0.00015 0.00000 0.00197 0.00191 2.94441 R13 2.07501 -0.00001 0.00000 0.00051 0.00051 2.07552 R14 2.07632 0.00000 0.00000 -0.00002 -0.00002 2.07630 R15 2.07630 -0.00001 0.00000 -0.00007 -0.00007 2.07624 R16 2.07607 0.00000 0.00000 -0.00056 -0.00056 2.07551 R17 2.61459 -0.00009 0.00000 -0.00103 -0.00110 2.61349 R18 2.04393 0.00000 0.00000 -0.00053 -0.00053 2.04341 R19 2.63438 -0.00003 0.00000 -0.00300 -0.00302 2.63135 R20 2.04303 0.00001 0.00000 0.00061 0.00061 2.04365 R21 2.62873 0.00005 0.00000 0.00377 0.00376 2.63249 R22 2.68640 -0.00017 0.00000 -0.00423 -0.00418 2.68222 R23 2.68310 0.00013 0.00000 0.00350 0.00353 2.68663 R24 2.06683 0.00000 0.00000 -0.00011 -0.00011 2.06671 R25 2.08699 0.00002 0.00000 0.00024 0.00024 2.08723 A1 2.09059 0.00000 0.00000 -0.00038 -0.00033 2.09026 A2 2.09854 0.00000 0.00000 -0.00195 -0.00190 2.09663 A3 2.06672 0.00000 0.00000 0.00256 0.00246 2.06918 A4 2.07114 -0.00001 0.00000 -0.00263 -0.00273 2.06841 A5 2.09008 0.00001 0.00000 0.00023 0.00028 2.09036 A6 2.09489 0.00000 0.00000 0.00190 0.00194 2.09683 A7 2.07688 0.00000 0.00000 0.00036 0.00037 2.07725 A8 2.09847 0.00003 0.00000 0.00828 0.00803 2.10650 A9 1.70644 0.00001 0.00000 -0.00852 -0.00845 1.69799 A10 2.02495 -0.00002 0.00000 -0.00127 -0.00120 2.02375 A11 1.73099 0.00000 0.00000 0.00513 0.00515 1.73614 A12 1.65617 -0.00002 0.00000 -0.01352 -0.01355 1.64262 A13 2.07697 0.00000 0.00000 -0.00025 -0.00023 2.07674 A14 2.11248 0.00002 0.00000 -0.00643 -0.00670 2.10578 A15 1.69023 0.00003 0.00000 0.01016 0.01023 1.70046 A16 2.02315 -0.00003 0.00000 0.00005 0.00013 2.02329 A17 1.74215 0.00000 0.00000 -0.00662 -0.00659 1.73555 A18 1.63214 -0.00001 0.00000 0.01267 0.01265 1.64478 A19 1.96929 -0.00002 0.00000 0.00016 -0.00036 1.96893 A20 1.92562 -0.00002 0.00000 -0.00329 -0.00312 1.92250 A21 1.88230 0.00000 0.00000 0.00373 0.00389 1.88618 A22 1.93598 0.00002 0.00000 0.00068 0.00082 1.93680 A23 1.90479 0.00004 0.00000 0.00116 0.00133 1.90612 A24 1.84044 -0.00002 0.00000 -0.00247 -0.00255 1.83789 A25 1.96849 -0.00002 0.00000 0.00099 0.00046 1.96896 A26 1.88982 0.00000 0.00000 -0.00407 -0.00392 1.88590 A27 1.92083 -0.00002 0.00000 0.00156 0.00173 1.92256 A28 1.90551 0.00003 0.00000 0.00029 0.00046 1.90597 A29 1.93711 0.00004 0.00000 -0.00030 -0.00016 1.93695 A30 1.83672 -0.00002 0.00000 0.00144 0.00136 1.83808 A31 1.87491 0.00001 0.00000 -0.00781 -0.00798 1.86693 A32 1.55791 -0.00002 0.00000 -0.01363 -0.01353 1.54438 A33 1.77907 -0.00002 0.00000 0.00514 0.00525 1.78433 A34 2.21671 0.00000 0.00000 0.00492 0.00479 2.22150 A35 1.90111 0.00002 0.00000 0.00159 0.00156 1.90267 A36 2.02952 0.00000 0.00000 0.00337 0.00335 2.03286 A37 1.86155 0.00001 0.00000 0.00850 0.00833 1.86988 A38 1.53463 0.00002 0.00000 0.01279 0.01289 1.54752 A39 1.79340 -0.00001 0.00000 -0.00804 -0.00793 1.78548 A40 2.22469 0.00000 0.00000 -0.00457 -0.00469 2.22001 A41 1.90270 -0.00001 0.00000 -0.00165 -0.00166 1.90104 A42 2.03372 0.00000 0.00000 -0.00166 -0.00166 2.03205 A43 1.87342 -0.00001 0.00000 -0.00045 -0.00046 1.87296 A44 1.91086 0.00001 0.00000 0.00224 0.00223 1.91310 A45 1.91747 -0.00001 0.00000 0.00063 0.00064 1.91811 A46 1.91362 -0.00002 0.00000 -0.00265 -0.00265 1.91096 A47 1.91820 0.00005 0.00000 0.00017 0.00019 1.91838 A48 1.92943 -0.00001 0.00000 0.00004 0.00003 1.92946 A49 1.84879 0.00003 0.00000 0.00018 0.00012 1.84891 A50 1.84971 -0.00004 0.00000 -0.00252 -0.00261 1.84710 D1 2.88626 -0.00001 0.00000 0.00590 0.00593 2.89219 D2 -0.00758 0.00001 0.00000 0.00790 0.00791 0.00033 D3 -0.00694 -0.00001 0.00000 0.00518 0.00519 -0.00176 D4 -2.90078 0.00001 0.00000 0.00718 0.00716 -2.89362 D5 0.10105 -0.00001 0.00000 -0.00798 -0.00797 0.09308 D6 2.79980 0.00000 0.00000 0.01030 0.01039 2.81019 D7 -1.73246 -0.00002 0.00000 -0.00893 -0.00900 -1.74146 D8 2.99308 -0.00002 0.00000 -0.00702 -0.00699 2.98609 D9 -0.59135 -0.00001 0.00000 0.01126 0.01137 -0.57998 D10 1.15957 -0.00002 0.00000 -0.00797 -0.00801 1.15156 D11 -2.98199 0.00000 0.00000 -0.00540 -0.00544 -2.98742 D12 0.57039 0.00003 0.00000 0.01295 0.01285 0.58324 D13 -1.14518 0.00002 0.00000 -0.00708 -0.00704 -1.15223 D14 -0.08885 -0.00002 0.00000 -0.00765 -0.00766 -0.09652 D15 -2.81966 0.00001 0.00000 0.01070 0.01063 -2.80904 D16 1.74795 0.00000 0.00000 -0.00933 -0.00927 1.73868 D17 0.59722 -0.00001 0.00000 -0.04759 -0.04759 0.54963 D18 2.77356 -0.00002 0.00000 -0.04909 -0.04918 2.72439 D19 -1.50787 -0.00005 0.00000 -0.05168 -0.05169 -1.55956 D20 -2.97459 0.00000 0.00000 -0.02952 -0.02948 -3.00407 D21 -0.79825 0.00000 0.00000 -0.03103 -0.03106 -0.82931 D22 1.20350 -0.00004 0.00000 -0.03362 -0.03357 1.16993 D23 -1.18205 -0.00001 0.00000 -0.03101 -0.03090 -1.21295 D24 0.99429 -0.00002 0.00000 -0.03252 -0.03249 0.96181 D25 2.99605 -0.00005 0.00000 -0.03510 -0.03500 2.96105 D26 -0.97436 -0.00001 0.00000 -0.02159 -0.02153 -0.99588 D27 3.06049 -0.00001 0.00000 -0.01969 -0.01972 3.04077 D28 1.02304 0.00000 0.00000 -0.02048 -0.02049 1.00255 D29 -3.08925 -0.00001 0.00000 -0.02097 -0.02093 -3.11018 D30 0.94559 -0.00001 0.00000 -0.01907 -0.01912 0.92648 D31 -1.09186 0.00000 0.00000 -0.01986 -0.01989 -1.11175 D32 1.14531 0.00002 0.00000 -0.01753 -0.01753 1.12778 D33 -1.10303 0.00002 0.00000 -0.01563 -0.01572 -1.11875 D34 -3.14048 0.00003 0.00000 -0.01642 -0.01650 3.12621 D35 -0.50379 -0.00004 0.00000 -0.04872 -0.04872 -0.55251 D36 1.60684 -0.00003 0.00000 -0.05053 -0.05054 1.55630 D37 -2.67737 -0.00006 0.00000 -0.05025 -0.05017 -2.72754 D38 3.03660 -0.00001 0.00000 -0.03090 -0.03095 3.00565 D39 -1.13596 0.00000 0.00000 -0.03271 -0.03276 -1.16872 D40 0.86302 -0.00003 0.00000 -0.03243 -0.03240 0.83062 D41 1.24421 -0.00001 0.00000 -0.02995 -0.03004 1.21417 D42 -2.92835 0.00001 0.00000 -0.03176 -0.03185 -2.96020 D43 -0.92937 -0.00002 0.00000 -0.03147 -0.03149 -0.96086 D44 1.01854 -0.00002 0.00000 -0.02171 -0.02177 0.99677 D45 -3.01932 -0.00001 0.00000 -0.02039 -0.02035 -3.03967 D46 -0.98179 -0.00001 0.00000 -0.01968 -0.01967 -1.00146 D47 3.13191 -0.00001 0.00000 -0.02080 -0.02085 3.11106 D48 -0.90596 -0.00001 0.00000 -0.01948 -0.01942 -0.92539 D49 1.13157 -0.00001 0.00000 -0.01877 -0.01874 1.11283 D50 -1.10806 -0.00004 0.00000 -0.01893 -0.01894 -1.12700 D51 1.13726 -0.00004 0.00000 -0.01761 -0.01751 1.11975 D52 -3.10840 -0.00004 0.00000 -0.01689 -0.01683 -3.12523 D53 -0.05998 0.00003 0.00000 0.06125 0.06125 0.00127 D54 -2.16164 0.00004 0.00000 0.06556 0.06558 -2.09606 D55 2.10466 0.00002 0.00000 0.06381 0.06375 2.16841 D56 -2.23065 0.00006 0.00000 0.06494 0.06500 -2.16565 D57 1.95087 0.00006 0.00000 0.06925 0.06934 2.02021 D58 -0.06601 0.00004 0.00000 0.06750 0.06750 0.00149 D59 2.03221 0.00004 0.00000 0.06686 0.06683 2.09904 D60 -0.06945 0.00005 0.00000 0.07117 0.07117 0.00171 D61 -2.08634 0.00003 0.00000 0.06942 0.06933 -2.01701 D62 -0.02603 0.00002 0.00000 0.02568 0.02568 -0.00036 D63 -1.77962 -0.00002 0.00000 0.00352 0.00360 -1.77602 D64 1.89900 0.00001 0.00000 0.01977 0.01980 1.91880 D65 1.76623 0.00000 0.00000 0.00318 0.00309 1.76932 D66 0.01264 -0.00003 0.00000 -0.01898 -0.01898 -0.00634 D67 -2.59192 -0.00001 0.00000 -0.00273 -0.00278 -2.59470 D68 -1.94026 0.00003 0.00000 0.02275 0.02273 -1.91753 D69 2.58934 0.00000 0.00000 0.00059 0.00066 2.59000 D70 -0.01523 0.00002 0.00000 0.01684 0.01686 0.00163 D71 -2.14338 -0.00004 0.00000 -0.01273 -0.01259 -2.15598 D72 -0.16541 -0.00003 0.00000 -0.01850 -0.01852 -0.18393 D73 2.47920 0.00000 0.00000 -0.00064 -0.00066 2.47854 D74 2.15942 0.00002 0.00000 -0.00229 -0.00240 2.15702 D75 0.18918 0.00002 0.00000 -0.00745 -0.00743 0.18175 D76 -2.48136 0.00004 0.00000 0.00781 0.00786 -2.47351 D77 -0.28992 -0.00003 0.00000 -0.00406 -0.00408 -0.29400 D78 -2.36594 -0.00001 0.00000 -0.00187 -0.00188 -2.36782 D79 1.79528 0.00001 0.00000 -0.00376 -0.00377 1.79151 D80 0.28081 0.00004 0.00000 0.01394 0.01395 0.29476 D81 2.35505 0.00004 0.00000 0.01490 0.01490 2.36995 D82 -1.80393 0.00004 0.00000 0.01334 0.01335 -1.79058 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.111482 0.001800 NO RMS Displacement 0.023218 0.001200 NO Predicted change in Energy=-3.081310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784401 0.706027 1.529243 2 1 0 0.317751 1.245661 2.349493 3 6 0 0.783657 -0.705550 1.528792 4 6 0 1.108597 1.367079 0.359091 5 1 0 0.970842 2.445954 0.306343 6 6 0 1.105303 -1.365405 0.356912 7 1 0 0.967529 -2.444298 0.303861 8 1 0 0.316205 -1.245301 2.348480 9 6 0 2.116030 0.779563 -0.607014 10 6 0 2.114901 -0.778553 -0.607578 11 1 0 3.111388 -1.140782 -0.319584 12 1 0 1.944630 -1.171289 -1.619042 13 1 0 1.944812 1.173128 -1.618001 14 1 0 3.113509 1.140303 -0.320470 15 6 0 -0.716937 0.690865 -0.874066 16 6 0 -0.715240 -0.692134 -0.872418 17 1 0 -0.387750 -1.346484 -1.668732 18 1 0 -0.386422 1.345332 -1.668859 19 6 0 -2.577277 -0.001448 0.174797 20 8 0 -1.780571 -1.144248 -0.097007 21 8 0 -1.781057 1.144167 -0.098768 22 1 0 -2.869197 0.000291 1.228774 23 1 0 -3.470494 -0.002695 -0.474908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087096 0.000000 3 C 1.411577 2.167452 0.000000 4 C 1.382515 2.145199 2.401994 0.000000 5 H 2.134852 2.457985 3.385469 1.088913 0.000000 6 C 2.401701 3.377615 1.382811 2.732486 3.814066 7 H 3.385209 4.268796 2.134832 3.814386 4.890254 8 H 2.167495 2.490964 1.087075 3.377881 4.268986 9 C 2.518380 3.491702 2.922746 1.514416 2.218679 10 C 2.922364 4.008923 2.518257 2.559460 3.541408 11 H 3.499104 4.541309 3.004039 3.280417 4.223553 12 H 3.844756 4.923175 3.387274 3.324947 4.211866 13 H 3.386722 4.288776 3.844479 2.155404 2.504357 14 H 3.005791 3.867307 3.500737 2.129062 2.586241 15 C 2.833750 3.430701 3.158399 2.304455 2.705975 16 C 3.157808 3.899081 2.830668 3.013860 3.752326 17 H 3.976655 4.833537 3.465133 3.703315 4.486567 18 H 3.465169 4.080802 3.974944 2.519551 2.637226 19 C 3.692685 3.829591 3.691197 3.936051 4.312335 20 O 3.556302 4.012479 3.067726 3.855136 4.541202 21 O 3.069848 3.226341 3.556426 2.934182 3.071110 22 H 3.733246 3.600500 3.732502 4.295032 4.645218 23 H 4.756369 4.887375 4.754642 4.851795 5.131443 6 7 8 9 10 6 C 0.000000 7 H 1.088947 0.000000 8 H 2.145564 2.458105 0.000000 9 C 2.559611 3.541473 4.009288 0.000000 10 C 1.514570 2.218533 3.491624 1.558117 0.000000 11 H 2.128962 2.585338 3.865558 2.181989 1.098697 12 H 2.155584 2.504563 4.289344 2.204405 1.098313 13 H 3.324034 4.211224 4.922817 1.098319 2.204301 14 H 3.281815 4.224262 4.543051 1.098729 2.182123 15 C 3.010666 3.748891 3.898837 2.846908 3.201486 16 C 2.297591 2.699152 3.426960 3.201940 2.843819 17 H 2.516505 2.633078 4.079679 3.451990 2.777023 18 H 3.698255 4.481752 4.831571 2.776666 3.448742 19 C 3.931277 4.306950 3.826788 4.821653 4.820014 20 O 2.929714 3.066411 3.222900 4.375460 3.945772 21 O 3.851840 4.538052 4.012118 3.946966 4.374270 22 H 4.292077 4.642407 3.598893 5.369345 5.368428 23 H 4.846321 5.124837 4.884125 5.642573 5.640585 11 12 13 14 15 11 H 0.000000 12 H 1.746667 0.000000 13 H 2.898441 2.344417 0.000000 14 H 2.281086 2.897589 1.746573 0.000000 15 C 4.280006 3.332649 2.805517 3.896252 0.000000 16 C 3.892299 2.803916 3.333313 4.280397 1.383002 17 H 3.755859 2.339479 3.433928 4.501193 2.211481 18 H 4.498442 3.430695 2.338139 3.756289 1.081324 19 C 5.822662 5.003402 5.004302 5.825284 2.245056 20 O 4.897021 4.024232 4.643504 5.405657 2.258933 21 O 5.404237 4.642555 4.023806 4.899587 1.392452 22 H 6.282265 5.714507 5.714399 6.284311 3.087240 23 H 6.681358 5.656698 5.658159 6.684265 2.867479 16 17 18 19 20 16 C 0.000000 17 H 1.081452 0.000000 18 H 2.212173 2.691816 0.000000 19 C 2.245192 3.162554 3.164290 0.000000 20 O 1.393053 2.109779 3.257665 1.419369 0.000000 21 O 2.259758 3.257213 2.109660 1.421702 2.288416 22 H 3.087716 4.045605 4.045934 1.093657 2.062225 23 H 2.867886 3.568515 3.571302 1.104516 2.074077 21 22 23 21 O 0.000000 22 H 2.062733 0.000000 23 H 2.076288 1.806681 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814288 -0.706532 1.466654 2 1 0 -0.371968 -1.247178 2.299620 3 6 0 -0.812422 0.705044 1.467348 4 6 0 -1.105043 -1.366417 0.287094 5 1 0 -0.966669 -2.445363 0.237491 6 6 0 -1.099540 1.366064 0.287185 7 1 0 -0.959442 2.444886 0.238998 8 1 0 -0.368436 1.243783 2.300634 9 6 0 -2.083666 -0.777341 -0.707260 10 6 0 -2.081297 0.780774 -0.706551 11 1 0 -3.085408 1.143586 -0.447194 12 1 0 -1.881551 1.174153 -1.712358 13 1 0 -1.883606 -1.170262 -1.713188 14 1 0 -3.089295 -1.137496 -0.449956 15 6 0 0.755905 -0.690728 -0.892241 16 6 0 0.755248 0.692271 -0.889542 17 1 0 0.451428 1.347501 -1.694469 18 1 0 0.447988 -1.344312 -1.696776 19 6 0 2.585692 -0.000729 0.210509 20 8 0 1.798074 1.142924 -0.083302 21 8 0 1.796813 -1.145489 -0.086868 22 1 0 2.847022 -0.003519 1.272482 23 1 0 3.497318 0.000297 -0.413104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527754 0.9992968 0.9277584 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1646702813 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007823 0.000181 0.002807 Ang= -0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584018 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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 -0.000013302 -0.000104400 0.000074734 2 1 -0.000015840 -0.000007851 -0.000000914 3 6 -0.000062624 0.000113957 0.000014256 4 6 0.000018449 0.000097551 -0.000058143 5 1 0.000011973 0.000008752 0.000024958 6 6 0.000072800 -0.000132661 0.000032172 7 1 -0.000006241 -0.000001172 0.000005169 8 1 0.000000796 0.000006702 0.000001068 9 6 -0.000001102 -0.000193330 -0.000087888 10 6 0.000042218 0.000190169 -0.000035642 11 1 0.000018490 0.000048464 0.000021024 12 1 -0.000002934 0.000050404 -0.000028676 13 1 0.000008707 -0.000035066 -0.000025943 14 1 0.000023082 -0.000066722 0.000024394 15 6 0.000092742 0.000335479 0.000066754 16 6 -0.000145937 -0.000157422 -0.000048398 17 1 0.000006871 -0.000013274 0.000027935 18 1 -0.000038512 0.000017273 -0.000008458 19 6 -0.000074510 0.000688155 0.000086228 20 8 0.000321628 -0.000496340 0.000001260 21 8 -0.000286453 -0.000428260 -0.000044316 22 1 -0.000016776 -0.000050253 -0.000007620 23 1 0.000046475 0.000129847 -0.000033955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688155 RMS 0.000146173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520338 RMS 0.000066457 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 17 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03847 0.00063 0.00163 0.00263 0.00507 Eigenvalues --- 0.01343 0.01449 0.01494 0.01608 0.02303 Eigenvalues --- 0.02422 0.02514 0.02702 0.03187 0.03552 Eigenvalues --- 0.03633 0.04080 0.04357 0.04685 0.05010 Eigenvalues --- 0.05200 0.05456 0.05974 0.07198 0.07449 Eigenvalues --- 0.07506 0.07956 0.08522 0.09060 0.09535 Eigenvalues --- 0.10154 0.10365 0.10654 0.11249 0.11805 Eigenvalues --- 0.11869 0.12651 0.14568 0.18654 0.18906 Eigenvalues --- 0.24186 0.25485 0.25844 0.25896 0.28665 Eigenvalues --- 0.29305 0.29887 0.30415 0.31511 0.31905 Eigenvalues --- 0.31927 0.32804 0.34015 0.35270 0.35272 Eigenvalues --- 0.35972 0.36068 0.37947 0.38793 0.39293 Eigenvalues --- 0.41534 0.41599 0.43843 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56656 0.55969 0.17346 -0.17178 -0.15360 D73 R17 D12 D9 D6 1 0.15120 -0.12105 -0.11859 0.11671 0.11209 RFO step: Lambda0=2.397700732D-09 Lambda=-5.36249560D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277340 RMS(Int)= 0.00000840 Iteration 2 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05431 0.00000 0.00000 -0.00005 -0.00005 2.05427 R2 2.66749 -0.00007 0.00000 -0.00029 -0.00029 2.66720 R3 2.61258 0.00009 0.00000 0.00057 0.00057 2.61315 R4 2.61313 0.00005 0.00000 -0.00014 -0.00014 2.61300 R5 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R6 2.05775 0.00001 0.00000 0.00003 0.00003 2.05778 R7 2.86183 0.00011 0.00000 0.00047 0.00048 2.86231 R8 4.35479 0.00001 0.00000 -0.00887 -0.00887 4.34592 R9 2.05781 0.00000 0.00000 -0.00005 -0.00005 2.05776 R10 2.86212 0.00010 0.00000 0.00007 0.00007 2.86219 R11 4.34182 0.00003 0.00000 0.00875 0.00875 4.35057 R12 2.94441 -0.00020 0.00000 -0.00093 -0.00093 2.94349 R13 2.07552 0.00001 0.00000 0.00001 0.00001 2.07553 R14 2.07630 0.00001 0.00000 -0.00002 -0.00002 2.07627 R15 2.07624 0.00001 0.00000 0.00007 0.00007 2.07630 R16 2.07551 0.00001 0.00000 0.00001 0.00001 2.07552 R17 2.61349 0.00022 0.00000 0.00079 0.00079 2.61429 R18 2.04341 0.00001 0.00000 0.00020 0.00020 2.04360 R19 2.63135 -0.00002 0.00000 0.00104 0.00104 2.63240 R20 2.04365 -0.00001 0.00000 -0.00013 -0.00013 2.04352 R21 2.63249 0.00000 0.00000 -0.00051 -0.00051 2.63198 R22 2.68222 0.00052 0.00000 0.00191 0.00191 2.68412 R23 2.68663 -0.00038 0.00000 -0.00207 -0.00207 2.68456 R24 2.06671 0.00000 0.00000 -0.00018 -0.00018 2.06653 R25 2.08723 -0.00002 0.00000 0.00003 0.00003 2.08726 A1 2.09026 -0.00001 0.00000 0.00000 0.00000 2.09026 A2 2.09663 0.00000 0.00000 0.00007 0.00007 2.09671 A3 2.06918 0.00001 0.00000 -0.00035 -0.00035 2.06882 A4 2.06841 0.00001 0.00000 0.00067 0.00067 2.06908 A5 2.09036 -0.00001 0.00000 -0.00014 -0.00014 2.09022 A6 2.09683 0.00000 0.00000 -0.00018 -0.00018 2.09664 A7 2.07725 -0.00001 0.00000 -0.00036 -0.00036 2.07689 A8 2.10650 -0.00003 0.00000 -0.00052 -0.00053 2.10597 A9 1.69799 -0.00001 0.00000 0.00080 0.00080 1.69879 A10 2.02375 0.00003 0.00000 -0.00019 -0.00019 2.02356 A11 1.73614 -0.00001 0.00000 0.00010 0.00010 1.73625 A12 1.64262 0.00002 0.00000 0.00171 0.00171 1.64433 A13 2.07674 0.00001 0.00000 0.00026 0.00026 2.07700 A14 2.10578 -0.00003 0.00000 0.00039 0.00038 2.10616 A15 1.70046 -0.00002 0.00000 -0.00250 -0.00250 1.69796 A16 2.02329 0.00002 0.00000 0.00054 0.00054 2.02382 A17 1.73555 -0.00001 0.00000 0.00090 0.00090 1.73645 A18 1.64478 0.00002 0.00000 -0.00116 -0.00116 1.64362 A19 1.96893 0.00002 0.00000 0.00029 0.00029 1.96922 A20 1.92250 0.00002 0.00000 0.00024 0.00024 1.92274 A21 1.88618 0.00001 0.00000 -0.00026 -0.00026 1.88592 A22 1.93680 -0.00002 0.00000 -0.00017 -0.00017 1.93663 A23 1.90612 -0.00006 0.00000 -0.00052 -0.00052 1.90561 A24 1.83789 0.00002 0.00000 0.00041 0.00041 1.83831 A25 1.96896 0.00004 0.00000 0.00023 0.00023 1.96918 A26 1.88590 0.00000 0.00000 0.00010 0.00010 1.88600 A27 1.92256 0.00002 0.00000 0.00020 0.00020 1.92276 A28 1.90597 -0.00004 0.00000 -0.00040 -0.00040 1.90557 A29 1.93695 -0.00004 0.00000 -0.00030 -0.00030 1.93665 A30 1.83808 0.00002 0.00000 0.00017 0.00017 1.83825 A31 1.86693 -0.00003 0.00000 0.00197 0.00196 1.86890 A32 1.54438 0.00001 0.00000 0.00217 0.00217 1.54655 A33 1.78433 0.00007 0.00000 0.00055 0.00055 1.78488 A34 2.22150 0.00001 0.00000 -0.00091 -0.00092 2.22058 A35 1.90267 -0.00004 0.00000 -0.00128 -0.00129 1.90138 A36 2.03286 0.00000 0.00000 -0.00033 -0.00033 2.03253 A37 1.86988 -0.00002 0.00000 -0.00199 -0.00199 1.86789 A38 1.54752 -0.00001 0.00000 -0.00189 -0.00189 1.54563 A39 1.78548 0.00001 0.00000 -0.00082 -0.00082 1.78466 A40 2.22001 0.00000 0.00000 0.00124 0.00123 2.22124 A41 1.90104 0.00002 0.00000 0.00059 0.00058 1.90162 A42 2.03205 -0.00001 0.00000 0.00077 0.00077 2.03282 A43 1.87296 0.00003 0.00000 -0.00040 -0.00041 1.87254 A44 1.91310 -0.00004 0.00000 -0.00079 -0.00079 1.91231 A45 1.91811 0.00008 0.00000 -0.00033 -0.00033 1.91779 A46 1.91096 0.00005 0.00000 0.00118 0.00118 1.91215 A47 1.91838 -0.00014 0.00000 -0.00033 -0.00033 1.91805 A48 1.92946 0.00002 0.00000 0.00065 0.00065 1.93011 A49 1.84891 -0.00014 0.00000 -0.00176 -0.00177 1.84713 A50 1.84710 0.00013 0.00000 -0.00008 -0.00009 1.84701 D1 2.89219 0.00002 0.00000 0.00118 0.00118 2.89337 D2 0.00033 0.00000 0.00000 -0.00032 -0.00032 0.00001 D3 -0.00176 0.00001 0.00000 0.00244 0.00244 0.00068 D4 -2.89362 -0.00001 0.00000 0.00094 0.00094 -2.89268 D5 0.09308 0.00001 0.00000 0.00275 0.00275 0.09583 D6 2.81019 0.00001 0.00000 -0.00016 -0.00015 2.81004 D7 -1.74146 0.00003 0.00000 0.00225 0.00225 -1.73921 D8 2.98609 0.00002 0.00000 0.00148 0.00148 2.98757 D9 -0.57998 0.00002 0.00000 -0.00143 -0.00143 -0.58141 D10 1.15156 0.00003 0.00000 0.00097 0.00097 1.15253 D11 -2.98742 -0.00002 0.00000 0.00034 0.00034 -2.98708 D12 0.58324 -0.00003 0.00000 -0.00289 -0.00290 0.58034 D13 -1.15223 -0.00003 0.00000 -0.00005 -0.00005 -1.15228 D14 -0.09652 0.00001 0.00000 0.00185 0.00185 -0.09467 D15 -2.80904 -0.00001 0.00000 -0.00139 -0.00139 -2.81043 D16 1.73868 -0.00001 0.00000 0.00146 0.00146 1.74014 D17 0.54963 -0.00002 0.00000 0.00104 0.00104 0.55067 D18 2.72439 -0.00002 0.00000 0.00122 0.00122 2.72560 D19 -1.55956 0.00003 0.00000 0.00169 0.00169 -1.55787 D20 -3.00407 -0.00003 0.00000 -0.00182 -0.00182 -3.00589 D21 -0.82931 -0.00002 0.00000 -0.00164 -0.00164 -0.83095 D22 1.16993 0.00002 0.00000 -0.00117 -0.00117 1.16876 D23 -1.21295 -0.00002 0.00000 -0.00086 -0.00086 -1.21381 D24 0.96181 -0.00001 0.00000 -0.00068 -0.00068 0.96113 D25 2.96105 0.00003 0.00000 -0.00021 -0.00021 2.96084 D26 -0.99588 0.00000 0.00000 -0.00101 -0.00101 -0.99689 D27 3.04077 -0.00001 0.00000 -0.00125 -0.00125 3.03952 D28 1.00255 -0.00002 0.00000 -0.00145 -0.00146 1.00109 D29 -3.11018 0.00001 0.00000 -0.00087 -0.00087 -3.11105 D30 0.92648 0.00000 0.00000 -0.00112 -0.00112 0.92536 D31 -1.11175 -0.00001 0.00000 -0.00132 -0.00132 -1.11307 D32 1.12778 -0.00003 0.00000 -0.00108 -0.00108 1.12671 D33 -1.11875 -0.00004 0.00000 -0.00132 -0.00132 -1.12007 D34 3.12621 -0.00005 0.00000 -0.00153 -0.00153 3.12469 D35 -0.55251 0.00002 0.00000 0.00239 0.00239 -0.55013 D36 1.55630 -0.00001 0.00000 0.00209 0.00209 1.55840 D37 -2.72754 0.00003 0.00000 0.00246 0.00246 -2.72509 D38 3.00565 0.00000 0.00000 -0.00069 -0.00069 3.00496 D39 -1.16872 -0.00002 0.00000 -0.00098 -0.00098 -1.16970 D40 0.83062 0.00002 0.00000 -0.00062 -0.00062 0.83000 D41 1.21417 0.00000 0.00000 -0.00121 -0.00121 1.21296 D42 -2.96020 -0.00003 0.00000 -0.00150 -0.00150 -2.96170 D43 -0.96086 0.00001 0.00000 -0.00114 -0.00114 -0.96199 D44 0.99677 0.00001 0.00000 -0.00059 -0.00058 0.99619 D45 -3.03967 0.00000 0.00000 -0.00041 -0.00040 -3.04007 D46 -1.00146 -0.00001 0.00000 -0.00012 -0.00012 -1.00158 D47 3.11106 0.00001 0.00000 -0.00077 -0.00077 3.11028 D48 -0.92539 0.00000 0.00000 -0.00059 -0.00059 -0.92598 D49 1.11283 -0.00001 0.00000 -0.00031 -0.00031 1.11252 D50 -1.12700 0.00004 0.00000 -0.00033 -0.00033 -1.12733 D51 1.11975 0.00003 0.00000 -0.00015 -0.00015 1.11960 D52 -3.12523 0.00002 0.00000 0.00013 0.00013 -3.12509 D53 0.00127 0.00000 0.00000 -0.00140 -0.00140 -0.00013 D54 -2.09606 0.00001 0.00000 -0.00139 -0.00139 -2.09745 D55 2.16841 0.00003 0.00000 -0.00119 -0.00119 2.16721 D56 -2.16565 -0.00003 0.00000 -0.00180 -0.00180 -2.16745 D57 2.02021 -0.00002 0.00000 -0.00180 -0.00180 2.01841 D58 0.00149 0.00000 0.00000 -0.00160 -0.00160 -0.00011 D59 2.09904 0.00000 0.00000 -0.00190 -0.00190 2.09714 D60 0.00171 0.00000 0.00000 -0.00189 -0.00189 -0.00018 D61 -2.01701 0.00002 0.00000 -0.00169 -0.00169 -2.01870 D62 -0.00036 0.00000 0.00000 0.00069 0.00069 0.00034 D63 -1.77602 0.00003 0.00000 0.00431 0.00432 -1.77170 D64 1.91880 0.00002 0.00000 -0.00093 -0.00094 1.91787 D65 1.76932 -0.00001 0.00000 0.00482 0.00482 1.77414 D66 -0.00634 0.00002 0.00000 0.00845 0.00844 0.00211 D67 -2.59470 0.00001 0.00000 0.00320 0.00319 -2.59151 D68 -1.91753 -0.00005 0.00000 -0.00030 -0.00030 -1.91783 D69 2.59000 -0.00003 0.00000 0.00332 0.00332 2.59332 D70 0.00163 -0.00004 0.00000 -0.00192 -0.00193 -0.00030 D71 -2.15598 0.00001 0.00000 -0.00570 -0.00570 -2.16168 D72 -0.18393 0.00000 0.00000 -0.00373 -0.00373 -0.18766 D73 2.47854 -0.00004 0.00000 -0.00839 -0.00839 2.47015 D74 2.15702 -0.00002 0.00000 0.00402 0.00401 2.16103 D75 0.18175 -0.00001 0.00000 0.00641 0.00641 0.18816 D76 -2.47351 -0.00002 0.00000 0.00162 0.00162 -2.47189 D77 -0.29400 0.00000 0.00000 -0.00875 -0.00874 -0.30275 D78 -2.36782 -0.00005 0.00000 -0.00949 -0.00949 -2.37730 D79 1.79151 -0.00011 0.00000 -0.00957 -0.00957 1.78194 D80 0.29476 0.00000 0.00000 0.00779 0.00779 0.30256 D81 2.36995 0.00000 0.00000 0.00727 0.00727 2.37722 D82 -1.79058 -0.00003 0.00000 0.00862 0.00862 -1.78196 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.017099 0.001800 NO RMS Displacement 0.002774 0.001200 NO Predicted change in Energy=-2.679361D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785237 0.705553 1.529114 2 1 0 0.318430 1.245148 2.349267 3 6 0 0.785426 -0.705869 1.529151 4 6 0 1.107384 1.366129 0.357769 5 1 0 0.970114 2.445099 0.305327 6 6 0 1.108481 -1.366695 0.358292 7 1 0 0.971072 -2.445637 0.305811 8 1 0 0.318739 -1.245511 2.349356 9 6 0 2.115347 0.778695 -0.608228 10 6 0 2.115885 -0.778931 -0.607992 11 1 0 3.113373 -1.139540 -0.321302 12 1 0 1.944656 -1.172067 -1.619143 13 1 0 1.943951 1.171385 -1.619529 14 1 0 3.112506 1.140111 -0.321473 15 6 0 -0.716383 0.692151 -0.870453 16 6 0 -0.716893 -0.691269 -0.871356 17 1 0 -0.388615 -1.345693 -1.667190 18 1 0 -0.389122 1.346829 -1.666558 19 6 0 -2.578898 0.000026 0.173559 20 8 0 -1.780552 -1.143794 -0.094380 21 8 0 -1.780198 1.144202 -0.093015 22 1 0 -2.878246 -0.000486 1.225350 23 1 0 -3.467081 0.000346 -0.483038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087070 0.000000 3 C 1.411422 2.167289 0.000000 4 C 1.382819 2.145495 2.401868 0.000000 5 H 2.134914 2.458102 3.385330 1.088931 0.000000 6 C 2.401983 3.377852 1.382739 2.732824 3.814672 7 H 3.385410 4.268904 2.134904 3.814556 4.890736 8 H 2.167272 2.490659 1.087081 3.377727 4.268835 9 C 2.518486 3.491885 2.922501 1.514668 2.218793 10 C 2.922591 4.009129 2.518500 2.559502 3.541371 11 H 3.499803 4.542067 3.005260 3.280778 4.223252 12 H 3.844636 4.922988 3.387168 3.324401 4.211556 13 H 3.387266 4.289417 3.844536 2.155801 2.505150 14 H 3.004945 3.866619 3.499680 2.129077 2.585675 15 C 2.830718 3.426841 3.157213 2.299761 2.701769 16 C 3.157493 3.897950 2.831891 3.011913 3.750651 17 H 3.975160 4.831594 3.464729 3.700331 4.484092 18 H 3.464487 4.078948 3.975637 2.517499 2.634777 19 C 3.694956 3.831259 3.695212 3.935587 4.311755 20 O 3.555150 4.010509 3.067878 3.852833 4.539393 21 O 3.066785 3.221672 3.554801 2.930970 3.068424 22 H 3.743243 3.610198 3.743307 4.301811 4.651581 23 H 4.756920 4.888925 4.757254 4.847479 5.127089 6 7 8 9 10 6 C 0.000000 7 H 1.088922 0.000000 8 H 2.145393 2.458031 0.000000 9 C 2.559421 3.541348 4.009054 0.000000 10 C 1.514607 2.218905 3.491895 1.557626 0.000000 11 H 2.129093 2.586235 3.866991 2.181286 1.098732 12 H 2.155763 2.505053 4.289286 2.203760 1.098318 13 H 3.324400 4.211446 4.922880 1.098322 2.203747 14 H 3.280591 4.223365 4.541988 1.098716 2.181300 15 C 3.013103 3.751908 3.897843 2.845161 3.202297 16 C 2.302221 2.704210 3.428221 3.201814 2.846344 17 H 2.518793 2.636543 4.079587 3.450254 2.777705 18 H 3.702168 4.485885 4.832065 2.777625 3.451736 19 C 3.936853 4.312892 3.831678 4.822183 4.822715 20 O 2.932764 3.070241 3.223230 4.374703 3.947042 21 O 3.853926 4.540428 4.010167 3.946430 4.375283 22 H 4.302593 4.652049 3.610289 5.376346 5.376659 23 H 4.848959 5.128579 4.889483 5.637819 5.638475 11 12 13 14 15 11 H 0.000000 12 H 1.746811 0.000000 13 H 2.897122 2.343453 0.000000 14 H 2.279651 2.897238 1.746840 0.000000 15 C 4.280617 3.334212 2.805023 3.893898 0.000000 16 C 3.895438 2.806099 3.333067 4.280259 1.383421 17 H 3.757371 2.340215 3.432029 4.499781 2.212472 18 H 4.501024 3.434182 2.340133 3.756779 1.081428 19 C 5.826271 5.005009 5.004339 5.825541 2.244540 20 O 4.899184 4.025279 4.643065 5.404610 2.259522 21 O 5.405055 4.644212 4.024956 4.898037 1.393005 22 H 6.291984 5.720500 5.720157 6.291481 3.089626 23 H 6.680410 5.652626 5.651744 6.679532 2.862696 16 17 18 19 20 16 C 0.000000 17 H 1.081383 0.000000 18 H 2.212154 2.692523 0.000000 19 C 2.244281 3.161748 3.161491 0.000000 20 O 1.392782 2.109972 3.257457 1.420378 0.000000 21 O 2.259511 3.257930 2.110020 1.420606 2.287997 22 H 3.089467 4.046558 4.046496 1.093561 2.062468 23 H 2.862282 3.562442 3.561961 1.104531 2.074728 21 22 23 21 O 0.000000 22 H 2.062549 0.000000 23 H 2.075115 1.807020 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813349 -0.705675 1.466703 2 1 0 -0.369853 -1.245147 2.299771 3 6 0 -0.813859 0.705748 1.466698 4 6 0 -1.102016 -1.366348 0.286715 5 1 0 -0.963070 -2.445288 0.238213 6 6 0 -1.103748 1.366476 0.287134 7 1 0 -0.965153 2.445448 0.238541 8 1 0 -0.370730 1.245512 2.299785 9 6 0 -2.082328 -0.779163 -0.707478 10 6 0 -2.083227 0.778463 -0.707298 11 1 0 -3.088521 1.138851 -0.449006 12 1 0 -1.883496 1.171618 -1.713200 13 1 0 -1.882248 -1.171834 -1.713505 14 1 0 -3.087133 -1.140800 -0.449092 15 6 0 0.755677 -0.691979 -0.889340 16 6 0 0.755897 0.691442 -0.890264 17 1 0 0.450160 1.345775 -1.695101 18 1 0 0.451260 -1.346747 -1.694383 19 6 0 2.587695 0.000592 0.207024 20 8 0 1.797004 1.144225 -0.083465 21 8 0 1.797132 -1.143772 -0.082050 22 1 0 2.857111 0.001193 1.266878 23 1 0 3.494132 0.000461 -0.424135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535519 0.9990696 0.9274247 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1515165621 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000490 -0.000028 -0.000447 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586429 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000350 0.000000934 -0.000001924 2 1 0.000001967 0.000000458 -0.000000057 3 6 0.000012651 -0.000009592 0.000004020 4 6 0.000014189 -0.000004935 0.000004411 5 1 -0.000007582 -0.000000997 -0.000003054 6 6 -0.000025995 0.000018502 -0.000004766 7 1 0.000004510 -0.000000405 -0.000002282 8 1 0.000000837 -0.000000534 0.000000033 9 6 -0.000000104 0.000015303 0.000004089 10 6 -0.000002014 -0.000011512 0.000002474 11 1 -0.000002338 -0.000005489 -0.000004060 12 1 -0.000000335 -0.000003766 0.000000122 13 1 -0.000000488 0.000004339 0.000001110 14 1 0.000000057 0.000004038 -0.000004918 15 6 -0.000042646 0.000012072 -0.000008894 16 6 0.000036308 0.000010607 0.000018708 17 1 -0.000011826 0.000002059 -0.000006430 18 1 0.000013832 -0.000000617 0.000004530 19 6 -0.000004211 0.000094085 -0.000000749 20 8 0.000034761 -0.000079018 0.000005973 21 8 -0.000019106 -0.000064147 -0.000015464 22 1 0.000004464 -0.000004588 0.000001743 23 1 -0.000007278 0.000023201 0.000005386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094085 RMS 0.000020195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071599 RMS 0.000009295 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 17 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03833 0.00064 0.00203 0.00336 0.00517 Eigenvalues --- 0.01342 0.01445 0.01494 0.01608 0.02303 Eigenvalues --- 0.02423 0.02508 0.02694 0.03185 0.03536 Eigenvalues --- 0.03627 0.04079 0.04357 0.04684 0.04983 Eigenvalues --- 0.05200 0.05447 0.05938 0.07195 0.07449 Eigenvalues --- 0.07506 0.07956 0.08521 0.09055 0.09534 Eigenvalues --- 0.10182 0.10358 0.10654 0.11287 0.11805 Eigenvalues --- 0.11870 0.12650 0.14568 0.18660 0.18896 Eigenvalues --- 0.24353 0.25484 0.25834 0.25896 0.28664 Eigenvalues --- 0.29290 0.29887 0.30415 0.31511 0.31892 Eigenvalues --- 0.31921 0.32807 0.34017 0.35270 0.35272 Eigenvalues --- 0.35972 0.36067 0.37921 0.38793 0.39280 Eigenvalues --- 0.41532 0.41598 0.43838 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56722 0.55802 0.17501 -0.17182 -0.15543 D73 R17 D12 D9 D6 1 0.15216 -0.12094 -0.11877 0.11645 0.11203 RFO step: Lambda0=2.428612936D-10 Lambda=-2.33266626D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054616 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05427 0.00000 0.00000 0.00002 0.00002 2.05428 R2 2.66720 0.00000 0.00000 0.00003 0.00003 2.66724 R3 2.61315 0.00000 0.00000 -0.00010 -0.00010 2.61305 R4 2.61300 0.00000 0.00000 0.00006 0.00006 2.61306 R5 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R7 2.86231 -0.00001 0.00000 -0.00008 -0.00008 2.86223 R8 4.34592 0.00001 0.00000 0.00261 0.00261 4.34853 R9 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R10 2.86219 0.00000 0.00000 0.00004 0.00004 2.86224 R11 4.35057 -0.00001 0.00000 -0.00239 -0.00239 4.34818 R12 2.94349 0.00001 0.00000 0.00008 0.00008 2.94357 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R15 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07629 R16 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R17 2.61429 0.00000 0.00000 -0.00004 -0.00004 2.61424 R18 2.04360 0.00000 0.00000 -0.00005 -0.00005 2.04355 R19 2.63240 -0.00002 0.00000 -0.00032 -0.00032 2.63208 R20 2.04352 0.00000 0.00000 0.00004 0.00004 2.04356 R21 2.63198 0.00001 0.00000 0.00016 0.00016 2.63214 R22 2.68412 0.00007 0.00000 0.00036 0.00036 2.68449 R23 2.68456 -0.00006 0.00000 -0.00023 -0.00023 2.68433 R24 2.06653 0.00000 0.00000 0.00002 0.00002 2.06655 R25 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 A1 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A2 2.09671 0.00000 0.00000 -0.00004 -0.00004 2.09667 A3 2.06882 0.00000 0.00000 0.00012 0.00012 2.06895 A4 2.06908 0.00000 0.00000 -0.00017 -0.00017 2.06891 A5 2.09022 0.00000 0.00000 0.00003 0.00003 2.09024 A6 2.09664 0.00000 0.00000 0.00004 0.00004 2.09669 A7 2.07689 0.00000 0.00000 0.00007 0.00007 2.07696 A8 2.10597 0.00000 0.00000 0.00012 0.00012 2.10609 A9 1.69879 0.00000 0.00000 -0.00030 -0.00030 1.69849 A10 2.02356 0.00000 0.00000 0.00013 0.00013 2.02370 A11 1.73625 0.00000 0.00000 -0.00001 -0.00001 1.73623 A12 1.64433 0.00000 0.00000 -0.00045 -0.00045 1.64388 A13 2.07700 0.00000 0.00000 -0.00004 -0.00004 2.07696 A14 2.10616 0.00000 0.00000 -0.00010 -0.00010 2.10606 A15 1.69796 0.00001 0.00000 0.00057 0.00058 1.69853 A16 2.02382 0.00000 0.00000 -0.00017 -0.00017 2.02366 A17 1.73645 0.00000 0.00000 -0.00020 -0.00020 1.73625 A18 1.64362 0.00000 0.00000 0.00036 0.00036 1.64398 A19 1.96922 0.00000 0.00000 -0.00005 -0.00005 1.96916 A20 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92273 A21 1.88592 0.00000 0.00000 0.00007 0.00007 1.88599 A22 1.93663 0.00000 0.00000 0.00003 0.00003 1.93667 A23 1.90561 0.00000 0.00000 0.00003 0.00003 1.90564 A24 1.83831 0.00000 0.00000 -0.00007 -0.00007 1.83823 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A26 1.88600 0.00000 0.00000 -0.00004 -0.00004 1.88596 A27 1.92276 0.00000 0.00000 -0.00003 -0.00003 1.92274 A28 1.90557 0.00000 0.00000 0.00006 0.00006 1.90563 A29 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A30 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A31 1.86890 0.00000 0.00000 -0.00056 -0.00056 1.86833 A32 1.54655 0.00000 0.00000 -0.00056 -0.00056 1.54599 A33 1.78488 0.00000 0.00000 -0.00006 -0.00006 1.78482 A34 2.22058 0.00000 0.00000 0.00033 0.00033 2.22091 A35 1.90138 0.00000 0.00000 0.00019 0.00019 1.90158 A36 2.03253 0.00000 0.00000 0.00013 0.00013 2.03266 A37 1.86789 0.00000 0.00000 0.00054 0.00054 1.86843 A38 1.54563 0.00000 0.00000 0.00048 0.00048 1.54611 A39 1.78466 0.00000 0.00000 0.00018 0.00018 1.78484 A40 2.22124 0.00000 0.00000 -0.00040 -0.00040 2.22085 A41 1.90162 0.00000 0.00000 -0.00007 -0.00007 1.90155 A42 2.03282 0.00000 0.00000 -0.00020 -0.00020 2.03262 A43 1.87254 0.00000 0.00000 0.00007 0.00007 1.87261 A44 1.91231 -0.00001 0.00000 -0.00015 -0.00015 1.91217 A45 1.91779 0.00002 0.00000 0.00019 0.00019 1.91798 A46 1.91215 0.00000 0.00000 0.00008 0.00008 1.91223 A47 1.91805 -0.00002 0.00000 -0.00013 -0.00012 1.91793 A48 1.93011 0.00000 0.00000 -0.00007 -0.00007 1.93004 A49 1.84713 -0.00003 0.00000 0.00006 0.00006 1.84719 A50 1.84701 0.00002 0.00000 0.00023 0.00023 1.84725 D1 2.89337 0.00000 0.00000 -0.00043 -0.00043 2.89293 D2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D3 0.00068 0.00000 0.00000 -0.00074 -0.00074 -0.00006 D4 -2.89268 0.00000 0.00000 -0.00031 -0.00031 -2.89298 D5 0.09583 0.00000 0.00000 -0.00069 -0.00069 0.09514 D6 2.81004 0.00000 0.00000 0.00019 0.00019 2.81022 D7 -1.73921 0.00000 0.00000 -0.00051 -0.00051 -1.73972 D8 2.98757 0.00000 0.00000 -0.00038 -0.00038 2.98719 D9 -0.58141 0.00000 0.00000 0.00050 0.00050 -0.58091 D10 1.15253 0.00000 0.00000 -0.00020 -0.00020 1.15233 D11 -2.98708 0.00000 0.00000 -0.00017 -0.00017 -2.98726 D12 0.58034 0.00000 0.00000 0.00069 0.00069 0.58103 D13 -1.15228 0.00000 0.00000 -0.00007 -0.00007 -1.15235 D14 -0.09467 0.00000 0.00000 -0.00061 -0.00061 -0.09528 D15 -2.81043 0.00000 0.00000 0.00026 0.00026 -2.81017 D16 1.74014 0.00000 0.00000 -0.00050 -0.00050 1.73964 D17 0.55067 0.00000 0.00000 -0.00026 -0.00026 0.55041 D18 2.72560 0.00000 0.00000 -0.00026 -0.00026 2.72534 D19 -1.55787 0.00000 0.00000 -0.00031 -0.00031 -1.55818 D20 -3.00589 0.00000 0.00000 0.00058 0.00058 -3.00531 D21 -0.83095 0.00000 0.00000 0.00058 0.00058 -0.83038 D22 1.16876 0.00000 0.00000 0.00053 0.00053 1.16929 D23 -1.21381 0.00000 0.00000 0.00036 0.00036 -1.21345 D24 0.96113 0.00000 0.00000 0.00035 0.00035 0.96148 D25 2.96084 0.00000 0.00000 0.00030 0.00030 2.96114 D26 -0.99689 0.00000 0.00000 0.00046 0.00046 -0.99643 D27 3.03952 0.00000 0.00000 0.00044 0.00044 3.03995 D28 1.00109 0.00000 0.00000 0.00044 0.00044 1.00153 D29 -3.11105 0.00000 0.00000 0.00048 0.00048 -3.11057 D30 0.92536 0.00000 0.00000 0.00045 0.00045 0.92581 D31 -1.11307 0.00000 0.00000 0.00045 0.00045 -1.11262 D32 1.12671 0.00000 0.00000 0.00044 0.00044 1.12715 D33 -1.12007 0.00000 0.00000 0.00042 0.00042 -1.11965 D34 3.12469 0.00000 0.00000 0.00042 0.00042 3.12510 D35 -0.55013 0.00000 0.00000 -0.00043 -0.00043 -0.55056 D36 1.55840 0.00000 0.00000 -0.00039 -0.00039 1.55801 D37 -2.72509 0.00000 0.00000 -0.00044 -0.00044 -2.72552 D38 3.00496 0.00000 0.00000 0.00037 0.00037 3.00533 D39 -1.16970 0.00000 0.00000 0.00042 0.00042 -1.16929 D40 0.83000 0.00000 0.00000 0.00037 0.00037 0.83037 D41 1.21296 0.00000 0.00000 0.00045 0.00045 1.21341 D42 -2.96170 0.00001 0.00000 0.00049 0.00049 -2.96121 D43 -0.96199 0.00000 0.00000 0.00044 0.00044 -0.96155 D44 0.99619 0.00000 0.00000 0.00040 0.00040 0.99658 D45 -3.04007 0.00000 0.00000 0.00027 0.00027 -3.03980 D46 -1.00158 0.00000 0.00000 0.00019 0.00019 -1.00139 D47 3.11028 0.00000 0.00000 0.00046 0.00046 3.11075 D48 -0.92598 0.00000 0.00000 0.00034 0.00034 -0.92564 D49 1.11252 0.00000 0.00000 0.00026 0.00026 1.11277 D50 -1.12733 0.00000 0.00000 0.00034 0.00034 -1.12699 D51 1.11960 0.00000 0.00000 0.00021 0.00021 1.11981 D52 -3.12509 0.00000 0.00000 0.00013 0.00013 -3.12496 D53 -0.00013 0.00000 0.00000 0.00020 0.00020 0.00007 D54 -2.09745 0.00000 0.00000 0.00022 0.00022 -2.09723 D55 2.16721 0.00000 0.00000 0.00018 0.00018 2.16740 D56 -2.16745 0.00000 0.00000 0.00023 0.00023 -2.16722 D57 2.01841 0.00000 0.00000 0.00025 0.00025 2.01866 D58 -0.00011 0.00000 0.00000 0.00021 0.00021 0.00010 D59 2.09714 0.00000 0.00000 0.00028 0.00028 2.09742 D60 -0.00018 0.00000 0.00000 0.00030 0.00030 0.00011 D61 -2.01870 0.00000 0.00000 0.00026 0.00026 -2.01844 D62 0.00034 0.00000 0.00000 -0.00041 -0.00041 -0.00008 D63 -1.77170 -0.00001 0.00000 -0.00133 -0.00133 -1.77303 D64 1.91787 0.00000 0.00000 0.00002 0.00002 1.91789 D65 1.77414 0.00000 0.00000 -0.00148 -0.00148 1.77266 D66 0.00211 -0.00001 0.00000 -0.00240 -0.00240 -0.00029 D67 -2.59151 -0.00001 0.00000 -0.00105 -0.00105 -2.59256 D68 -1.91783 0.00000 0.00000 -0.00016 -0.00016 -1.91798 D69 2.59332 0.00000 0.00000 -0.00107 -0.00107 2.59225 D70 -0.00030 0.00000 0.00000 0.00028 0.00028 -0.00002 D71 -2.16168 0.00000 0.00000 0.00116 0.00116 -2.16051 D72 -0.18766 -0.00001 0.00000 0.00057 0.00057 -0.18709 D73 2.47015 0.00000 0.00000 0.00180 0.00180 2.47195 D74 2.16103 0.00000 0.00000 -0.00039 -0.00039 2.16064 D75 0.18816 -0.00001 0.00000 -0.00106 -0.00106 0.18710 D76 -2.47189 0.00000 0.00000 0.00020 0.00020 -2.47169 D77 -0.30275 0.00000 0.00000 0.00142 0.00142 -0.30132 D78 -2.37730 0.00000 0.00000 0.00137 0.00137 -2.37593 D79 1.78194 -0.00001 0.00000 0.00142 0.00142 1.78336 D80 0.30256 0.00000 0.00000 -0.00124 -0.00124 0.30132 D81 2.37722 0.00000 0.00000 -0.00133 -0.00133 2.37589 D82 -1.78196 -0.00002 0.00000 -0.00144 -0.00144 -1.78340 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002641 0.001800 NO RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-1.165081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785144 0.705611 1.529196 2 1 0 0.318304 1.245153 2.349375 3 6 0 0.785191 -0.705830 1.529088 4 6 0 1.107794 1.366401 0.358173 5 1 0 0.970307 2.445339 0.305725 6 6 0 1.107825 -1.366378 0.357917 7 1 0 0.970478 -2.445326 0.305292 8 1 0 0.318382 -1.245533 2.349177 9 6 0 2.115576 0.778959 -0.607939 10 6 0 2.115633 -0.778711 -0.608040 11 1 0 3.112917 -1.139747 -0.321210 12 1 0 1.944477 -1.171597 -1.619304 13 1 0 1.944285 1.171956 -1.619137 14 1 0 3.112864 1.140039 -0.321174 15 6 0 -0.716622 0.691688 -0.871266 16 6 0 -0.716553 -0.691710 -0.871256 17 1 0 -0.388643 -1.346195 -1.667223 18 1 0 -0.388566 1.346248 -1.667103 19 6 0 -2.578696 -0.000024 0.173738 20 8 0 -1.780432 -1.144104 -0.094353 21 8 0 -1.780532 1.144008 -0.094413 22 1 0 -2.876866 -0.000034 1.225874 23 1 0 -3.467656 -0.000032 -0.481800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087079 0.000000 3 C 1.411440 2.167300 0.000000 4 C 1.382766 2.145432 2.401927 0.000000 5 H 2.134906 2.458061 3.385373 1.088927 0.000000 6 C 2.401906 3.377772 1.382772 2.732779 3.814554 7 H 3.385364 4.268869 2.134913 3.814566 4.890665 8 H 2.167302 2.490686 1.087077 3.377790 4.268869 9 C 2.518487 3.491881 2.922568 1.514624 2.218839 10 C 2.922532 4.009081 2.518473 2.559456 3.541361 11 H 3.499697 4.541987 3.005029 3.280680 4.223348 12 H 3.844609 4.922960 3.387220 3.324438 4.211528 13 H 3.387195 4.289320 3.844593 2.155756 2.505041 14 H 3.005142 3.866840 3.499824 2.129099 2.585994 15 C 2.831556 3.427816 3.157561 2.301141 2.703022 16 C 3.157494 3.898055 2.831445 3.012566 3.751247 17 H 3.975522 4.831968 3.464730 3.701314 4.484975 18 H 3.464728 4.079459 3.975470 2.518182 2.635637 19 C 3.694673 3.830989 3.694708 3.935904 4.311919 20 O 3.555212 4.010617 3.067582 3.853474 4.539904 21 O 3.067734 3.222955 3.555360 2.932016 3.069314 22 H 3.741692 3.608581 3.741757 4.300879 4.650513 23 H 4.756926 4.888715 4.756945 4.848447 5.127919 6 7 8 9 10 6 C 0.000000 7 H 1.088927 0.000000 8 H 2.145446 2.458088 0.000000 9 C 2.559474 3.541363 4.009115 0.000000 10 C 1.514630 2.218820 3.491872 1.557670 0.000000 11 H 2.129077 2.585940 3.866728 2.181361 1.098724 12 H 2.155767 2.505021 4.289347 2.203816 1.098321 13 H 3.324387 4.211467 4.922939 1.098321 2.203810 14 H 3.280773 4.223402 4.542121 1.098725 2.181367 15 C 3.012496 3.751193 3.898116 2.845752 3.202035 16 C 2.300956 2.702870 3.427681 3.202056 2.845721 17 H 2.518137 2.635548 4.079397 3.451011 2.777644 18 H 3.701112 4.484794 4.831936 2.777476 3.450808 19 C 3.935897 4.312012 3.831043 4.822243 4.822267 20 O 2.931891 3.069267 3.222754 4.375022 3.946734 21 O 3.853472 4.539949 4.010795 3.946724 4.375016 22 H 4.300931 4.650696 3.608696 5.375331 5.375372 23 H 4.848408 5.127964 4.888741 5.638725 5.638741 11 12 13 14 15 11 H 0.000000 12 H 1.746801 0.000000 13 H 2.897289 2.343553 0.000000 14 H 2.279786 2.897228 1.746798 0.000000 15 C 4.280430 3.333593 2.805422 3.894686 0.000000 16 C 3.894628 2.805521 3.333562 4.280459 1.383398 17 H 3.757033 2.340135 3.433067 4.500418 2.212258 18 H 4.500220 3.432917 2.339844 3.756868 1.081400 19 C 5.825668 5.004666 5.004528 5.825680 2.244509 20 O 4.898607 4.025069 4.643557 5.404915 2.259517 21 O 5.404888 4.643599 4.024901 4.898649 1.392838 22 H 6.290462 5.719523 5.719366 6.290469 3.089195 23 H 6.680471 5.653111 5.652982 6.680480 2.863276 16 17 18 19 20 16 C 0.000000 17 H 1.081406 0.000000 18 H 2.212289 2.692443 0.000000 19 C 2.244553 3.161905 3.161932 0.000000 20 O 1.392866 2.109937 3.257712 1.420570 0.000000 21 O 2.259512 3.257636 2.109935 1.420486 2.288112 22 H 3.089226 4.046407 4.046409 1.093570 2.062537 23 H 2.863331 3.563384 3.563455 1.104527 2.075028 21 22 23 21 O 0.000000 22 H 2.062508 0.000000 23 H 2.074918 1.806981 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813626 -0.705574 1.466827 2 1 0 -0.370318 -1.245114 2.299963 3 6 0 -0.813636 0.705866 1.466695 4 6 0 -1.102849 -1.366376 0.287110 5 1 0 -0.963951 -2.445319 0.238611 6 6 0 -1.102810 1.366402 0.286810 7 1 0 -0.963996 2.445347 0.238096 8 1 0 -0.370333 1.245572 2.299723 9 6 0 -2.082728 -0.778927 -0.707288 10 6 0 -2.082746 0.778743 -0.707416 11 1 0 -3.087777 1.139806 -0.449077 12 1 0 -1.882883 1.171608 -1.713408 13 1 0 -1.882750 -1.171945 -1.713198 14 1 0 -3.087778 -1.139980 -0.449003 15 6 0 0.755817 -0.691725 -0.889944 16 6 0 0.755780 0.691673 -0.889958 17 1 0 0.450660 1.346152 -1.694941 18 1 0 0.450517 -1.346291 -1.694781 19 6 0 2.587427 -0.000039 0.207595 20 8 0 1.797139 1.144055 -0.083113 21 8 0 1.797187 -1.144057 -0.083134 22 1 0 2.855547 -0.000018 1.267787 23 1 0 3.494675 -0.000062 -0.422390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534029 0.9990726 0.9274488 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1473891672 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000012 0.000101 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586537 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 -0.000000593 -0.000001328 0.000000244 2 1 0.000001827 -0.000000211 0.000000192 3 6 -0.000002178 0.000003090 -0.000001955 4 6 0.000000414 0.000002442 -0.000000729 5 1 0.000001517 0.000000192 0.000000237 6 6 0.000004709 -0.000003445 -0.000000135 7 1 -0.000001288 0.000000090 0.000000617 8 1 0.000001816 -0.000000078 0.000000295 9 6 -0.000000684 -0.000004056 -0.000003321 10 6 0.000001201 0.000003076 -0.000001977 11 1 0.000000399 0.000001337 -0.000001397 12 1 -0.000001552 0.000001406 -0.000001364 13 1 -0.000000175 -0.000000611 -0.000001472 14 1 -0.000000175 -0.000001687 -0.000000361 15 6 0.000006567 -0.000006708 -0.000000212 16 6 -0.000004385 -0.000000927 -0.000002231 17 1 0.000002638 -0.000000485 0.000002285 18 1 -0.000004203 0.000000708 -0.000000261 19 6 0.000001308 -0.000029079 0.000003049 20 8 -0.000014509 0.000023528 0.000000229 21 8 0.000007037 0.000018394 0.000004655 22 1 -0.000000321 0.000000885 0.000001942 23 1 0.000000630 -0.000006533 0.000001672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029079 RMS 0.000005843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022264 RMS 0.000002761 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 17 18 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03814 0.00065 0.00188 0.00349 0.00511 Eigenvalues --- 0.01342 0.01440 0.01493 0.01609 0.02301 Eigenvalues --- 0.02423 0.02502 0.02680 0.03188 0.03515 Eigenvalues --- 0.03622 0.04079 0.04356 0.04680 0.04954 Eigenvalues --- 0.05201 0.05445 0.05898 0.07190 0.07449 Eigenvalues --- 0.07506 0.07955 0.08520 0.09051 0.09533 Eigenvalues --- 0.10238 0.10352 0.10654 0.11333 0.11805 Eigenvalues --- 0.11870 0.12653 0.14568 0.18669 0.18888 Eigenvalues --- 0.24533 0.25485 0.25839 0.25898 0.28662 Eigenvalues --- 0.29323 0.29887 0.30415 0.31511 0.31882 Eigenvalues --- 0.31920 0.32810 0.34019 0.35270 0.35272 Eigenvalues --- 0.35972 0.36066 0.37912 0.38793 0.39275 Eigenvalues --- 0.41531 0.41596 0.43834 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56619 0.55751 0.17462 -0.17447 -0.15499 D73 R17 D12 D9 D6 1 0.15415 -0.12078 -0.11833 0.11682 0.11259 RFO step: Lambda0=4.831985159D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R2 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R8 4.34853 0.00000 0.00000 -0.00020 -0.00020 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34818 0.00000 0.00000 0.00017 0.00017 4.34834 R12 2.94357 0.00000 0.00000 -0.00002 -0.00002 2.94355 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R18 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63208 0.00001 0.00000 0.00004 0.00004 2.63212 R20 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R21 2.63214 0.00000 0.00000 -0.00001 -0.00001 2.63212 R22 2.68449 -0.00002 0.00000 -0.00010 -0.00010 2.68439 R23 2.68433 0.00002 0.00000 0.00008 0.00008 2.68440 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06893 A4 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A7 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A8 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A9 1.69849 0.00000 0.00000 0.00001 0.00001 1.69850 A10 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02369 A11 1.73623 0.00000 0.00000 0.00002 0.00002 1.73625 A12 1.64388 0.00000 0.00000 0.00006 0.00006 1.64393 A13 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A14 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A15 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A16 2.02366 0.00000 0.00000 0.00002 0.00002 2.02368 A17 1.73625 0.00000 0.00000 0.00002 0.00002 1.73627 A18 1.64398 0.00000 0.00000 -0.00004 -0.00004 1.64393 A19 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A20 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A21 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A22 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A23 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A24 1.83823 0.00000 0.00000 0.00001 0.00001 1.83825 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A26 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A27 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A28 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A29 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A30 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A31 1.86833 0.00000 0.00000 0.00005 0.00005 1.86838 A32 1.54599 0.00000 0.00000 0.00005 0.00005 1.54604 A33 1.78482 0.00000 0.00000 0.00002 0.00002 1.78483 A34 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A35 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A36 2.03266 0.00000 0.00000 -0.00003 -0.00003 2.03264 A37 1.86843 0.00000 0.00000 -0.00005 -0.00005 1.86838 A38 1.54611 0.00000 0.00000 -0.00006 -0.00006 1.54605 A39 1.78484 0.00000 0.00000 0.00001 0.00001 1.78484 A40 2.22085 0.00000 0.00000 0.00004 0.00004 2.22089 A41 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A42 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A43 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87261 A44 1.91217 0.00000 0.00000 0.00004 0.00004 1.91221 A45 1.91798 -0.00001 0.00000 -0.00003 -0.00003 1.91795 A46 1.91223 0.00000 0.00000 -0.00002 -0.00002 1.91220 A47 1.91793 0.00001 0.00000 0.00002 0.00002 1.91795 A48 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A49 1.84719 0.00001 0.00000 0.00003 0.00003 1.84722 A50 1.84725 -0.00001 0.00000 -0.00003 -0.00003 1.84722 D1 2.89293 0.00000 0.00000 0.00005 0.00005 2.89298 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 D4 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89299 D5 0.09514 0.00000 0.00000 0.00005 0.00005 0.09519 D6 2.81022 0.00000 0.00000 -0.00004 -0.00004 2.81018 D7 -1.73972 0.00000 0.00000 0.00003 0.00003 -1.73970 D8 2.98719 0.00000 0.00000 0.00004 0.00004 2.98724 D9 -0.58091 0.00000 0.00000 -0.00005 -0.00005 -0.58096 D10 1.15233 0.00000 0.00000 0.00002 0.00002 1.15235 D11 -2.98726 0.00000 0.00000 0.00002 0.00002 -2.98724 D12 0.58103 0.00000 0.00000 -0.00007 -0.00007 0.58096 D13 -1.15235 0.00000 0.00000 0.00001 0.00001 -1.15234 D14 -0.09528 0.00000 0.00000 0.00007 0.00007 -0.09520 D15 -2.81017 0.00000 0.00000 -0.00001 -0.00001 -2.81018 D16 1.73964 0.00000 0.00000 0.00006 0.00006 1.73970 D17 0.55041 0.00000 0.00000 0.00006 0.00006 0.55048 D18 2.72534 0.00000 0.00000 0.00008 0.00008 2.72543 D19 -1.55818 0.00000 0.00000 0.00009 0.00009 -1.55809 D20 -3.00531 0.00000 0.00000 -0.00002 -0.00002 -3.00533 D21 -0.83038 0.00000 0.00000 0.00000 0.00000 -0.83038 D22 1.16929 0.00000 0.00000 0.00001 0.00001 1.16929 D23 -1.21345 0.00000 0.00000 0.00003 0.00003 -1.21343 D24 0.96148 0.00000 0.00000 0.00004 0.00004 0.96152 D25 2.96114 0.00000 0.00000 0.00005 0.00005 2.96120 D26 -0.99643 0.00000 0.00000 -0.00007 -0.00007 -0.99650 D27 3.03995 0.00000 0.00000 -0.00008 -0.00008 3.03987 D28 1.00153 0.00000 0.00000 -0.00007 -0.00007 1.00146 D29 -3.11057 0.00000 0.00000 -0.00008 -0.00008 -3.11065 D30 0.92581 0.00000 0.00000 -0.00008 -0.00008 0.92573 D31 -1.11262 0.00000 0.00000 -0.00007 -0.00007 -1.11269 D32 1.12715 0.00000 0.00000 -0.00008 -0.00008 1.12707 D33 -1.11965 0.00000 0.00000 -0.00009 -0.00009 -1.11974 D34 3.12510 0.00000 0.00000 -0.00007 -0.00007 3.12503 D35 -0.55056 0.00000 0.00000 0.00008 0.00008 -0.55048 D36 1.55801 0.00000 0.00000 0.00008 0.00008 1.55809 D37 -2.72552 0.00000 0.00000 0.00010 0.00010 -2.72543 D38 3.00533 0.00000 0.00000 0.00001 0.00001 3.00534 D39 -1.16929 0.00000 0.00000 0.00001 0.00001 -1.16928 D40 0.83037 0.00000 0.00000 0.00002 0.00002 0.83039 D41 1.21341 0.00000 0.00000 0.00001 0.00001 1.21342 D42 -2.96121 0.00000 0.00000 0.00001 0.00001 -2.96120 D43 -0.96155 0.00000 0.00000 0.00002 0.00002 -0.96153 D44 0.99658 0.00000 0.00000 -0.00007 -0.00007 0.99652 D45 -3.03980 0.00000 0.00000 -0.00006 -0.00006 -3.03986 D46 -1.00139 0.00000 0.00000 -0.00006 -0.00006 -1.00145 D47 3.11075 0.00000 0.00000 -0.00008 -0.00008 3.11066 D48 -0.92564 0.00000 0.00000 -0.00007 -0.00007 -0.92571 D49 1.11277 0.00000 0.00000 -0.00007 -0.00007 1.11270 D50 -1.12699 0.00000 0.00000 -0.00007 -0.00007 -1.12705 D51 1.11981 0.00000 0.00000 -0.00006 -0.00006 1.11976 D52 -3.12496 0.00000 0.00000 -0.00005 -0.00005 -3.12501 D53 0.00007 0.00000 0.00000 -0.00008 -0.00008 0.00000 D54 -2.09723 0.00000 0.00000 -0.00008 -0.00008 -2.09732 D55 2.16740 0.00000 0.00000 -0.00008 -0.00008 2.16732 D56 -2.16722 0.00000 0.00000 -0.00010 -0.00010 -2.16732 D57 2.01866 0.00000 0.00000 -0.00011 -0.00011 2.01855 D58 0.00010 0.00000 0.00000 -0.00011 -0.00011 0.00000 D59 2.09742 0.00000 0.00000 -0.00010 -0.00010 2.09732 D60 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D61 -2.01844 0.00000 0.00000 -0.00011 -0.00011 -2.01855 D62 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D63 -1.77303 0.00000 0.00000 0.00018 0.00018 -1.77285 D64 1.91789 0.00000 0.00000 0.00006 0.00006 1.91794 D65 1.77266 0.00000 0.00000 0.00017 0.00017 1.77284 D66 -0.00029 0.00000 0.00000 0.00028 0.00028 -0.00001 D67 -2.59256 0.00000 0.00000 0.00016 0.00016 -2.59240 D68 -1.91798 0.00000 0.00000 0.00003 0.00003 -1.91795 D69 2.59225 0.00000 0.00000 0.00014 0.00014 2.59239 D70 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D71 -2.16051 0.00000 0.00000 -0.00011 -0.00011 -2.16062 D72 -0.18709 0.00000 0.00000 -0.00005 -0.00005 -0.18713 D73 2.47195 0.00000 0.00000 -0.00017 -0.00017 2.47178 D74 2.16064 0.00000 0.00000 -0.00002 -0.00002 2.16062 D75 0.18710 0.00000 0.00000 0.00003 0.00003 0.18714 D76 -2.47169 0.00000 0.00000 -0.00008 -0.00008 -2.47177 D77 -0.30132 0.00000 0.00000 -0.00006 -0.00006 -0.30139 D78 -2.37593 0.00000 0.00000 -0.00005 -0.00005 -2.37598 D79 1.78336 0.00000 0.00000 -0.00006 -0.00006 1.78330 D80 0.30132 0.00000 0.00000 0.00007 0.00007 0.30138 D81 2.37589 0.00000 0.00000 0.00010 0.00010 2.37599 D82 -1.78340 0.00000 0.00000 0.00010 0.00010 -1.78330 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000260 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.981781D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R4 R(3,6) 1.3828 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0889 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R8 R(4,15) 2.3011 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0889 -DE/DX = 0.0 ! ! R10 R(6,10) 1.5146 -DE/DX = 0.0 ! ! R11 R(6,16) 2.301 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5577 -DE/DX = 0.0 ! ! R13 R(9,13) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,14) 1.0987 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0987 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,21) 1.3928 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0814 -DE/DX = 0.0 ! ! R21 R(16,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4206 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(19,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7618 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.1305 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.542 -DE/DX = 0.0 ! ! A4 A(1,3,6) 118.54 -DE/DX = 0.0 ! ! A5 A(1,3,8) 119.7621 -DE/DX = 0.0 ! ! A6 A(6,3,8) 120.1314 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.0008 -DE/DX = 0.0 ! ! A8 A(1,4,9) 120.67 -DE/DX = 0.0 ! ! A9 A(1,4,15) 97.3163 -DE/DX = 0.0 ! ! A10 A(5,4,9) 115.9493 -DE/DX = 0.0 ! ! A11 A(5,4,15) 99.4788 -DE/DX = 0.0 ! ! A12 A(9,4,15) 94.1872 -DE/DX = 0.0 ! ! A13 A(3,6,7) 119.0009 -DE/DX = 0.0 ! ! A14 A(3,6,10) 120.6681 -DE/DX = 0.0 ! ! A15 A(3,6,16) 97.3187 -DE/DX = 0.0 ! ! A16 A(7,6,10) 115.9472 -DE/DX = 0.0 ! ! A17 A(7,6,16) 99.4799 -DE/DX = 0.0 ! ! A18 A(10,6,16) 94.1929 -DE/DX = 0.0 ! ! A19 A(4,9,10) 112.8247 -DE/DX = 0.0 ! ! A20 A(4,9,13) 110.1642 -DE/DX = 0.0 ! ! A21 A(4,9,14) 108.0593 -DE/DX = 0.0 ! ! A22 A(10,9,13) 110.9628 -DE/DX = 0.0 ! ! A23 A(10,9,14) 109.185 -DE/DX = 0.0 ! ! A24 A(13,9,14) 105.3231 -DE/DX = 0.0 ! ! A25 A(6,10,9) 112.8256 -DE/DX = 0.0 ! ! A26 A(6,10,11) 108.0573 -DE/DX = 0.0 ! ! A27 A(6,10,12) 110.1647 -DE/DX = 0.0 ! ! A28 A(9,10,11) 109.1845 -DE/DX = 0.0 ! ! A29 A(9,10,12) 110.9633 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3235 -DE/DX = 0.0 ! ! A31 A(4,15,16) 107.0475 -DE/DX = 0.0 ! ! A32 A(4,15,18) 88.5788 -DE/DX = 0.0 ! ! A33 A(4,15,21) 102.2624 -DE/DX = 0.0 ! ! A34 A(16,15,18) 127.249 -DE/DX = 0.0 ! ! A35 A(16,15,21) 108.9523 -DE/DX = 0.0 ! ! A36 A(18,15,21) 116.463 -DE/DX = 0.0 ! ! A37 A(6,16,15) 107.0529 -DE/DX = 0.0 ! ! A38 A(6,16,17) 88.5858 -DE/DX = 0.0 ! ! A39 A(6,16,20) 102.2636 -DE/DX = 0.0 ! ! A40 A(15,16,17) 127.2451 -DE/DX = 0.0 ! ! A41 A(15,16,20) 108.951 -DE/DX = 0.0 ! ! A42 A(17,16,20) 116.4606 -DE/DX = 0.0 ! ! A43 A(20,19,21) 107.2928 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.559 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.8921 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.5625 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.8891 -DE/DX = 0.0 ! ! A48 A(22,19,23) 110.5834 -DE/DX = 0.0 ! ! A49 A(16,20,19) 105.8365 -DE/DX = 0.0 ! ! A50 A(15,21,19) 105.8395 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) 165.753 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 0.0004 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) -0.0032 -DE/DX = 0.0 ! ! D4 D(4,1,3,8) -165.7558 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 5.4513 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 161.014 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -99.6787 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) 171.1534 -DE/DX = 0.0 ! ! D9 D(3,1,4,9) -33.2838 -DE/DX = 0.0 ! ! D10 D(3,1,4,15) 66.0235 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -171.1573 -DE/DX = 0.0 ! ! D12 D(1,3,6,10) 33.2907 -DE/DX = 0.0 ! ! D13 D(1,3,6,16) -66.0245 -DE/DX = 0.0 ! ! D14 D(8,3,6,7) -5.4589 -DE/DX = 0.0 ! ! D15 D(8,3,6,10) -161.0109 -DE/DX = 0.0 ! ! D16 D(8,3,6,16) 99.6739 -DE/DX = 0.0 ! ! D17 D(1,4,9,10) 31.5363 -DE/DX = 0.0 ! ! D18 D(1,4,9,13) 156.1508 -DE/DX = 0.0 ! ! D19 D(1,4,9,14) -89.277 -DE/DX = 0.0 ! ! D20 D(5,4,9,10) -172.1915 -DE/DX = 0.0 ! ! D21 D(5,4,9,13) -47.5771 -DE/DX = 0.0 ! ! D22 D(5,4,9,14) 66.9952 -DE/DX = 0.0 ! ! D23 D(15,4,9,10) -69.5257 -DE/DX = 0.0 ! ! D24 D(15,4,9,13) 55.0888 -DE/DX = 0.0 ! ! D25 D(15,4,9,14) 169.661 -DE/DX = 0.0 ! ! D26 D(1,4,15,16) -57.0911 -DE/DX = 0.0 ! ! D27 D(1,4,15,18) 174.1765 -DE/DX = 0.0 ! ! D28 D(1,4,15,21) 57.3832 -DE/DX = 0.0 ! ! D29 D(5,4,15,16) -178.2226 -DE/DX = 0.0 ! ! D30 D(5,4,15,18) 53.045 -DE/DX = 0.0 ! ! D31 D(5,4,15,21) -63.7483 -DE/DX = 0.0 ! ! D32 D(9,4,15,16) 64.5809 -DE/DX = 0.0 ! ! D33 D(9,4,15,18) -64.1515 -DE/DX = 0.0 ! ! D34 D(9,4,15,21) 179.0553 -DE/DX = 0.0 ! ! D35 D(3,6,10,9) -31.5448 -DE/DX = 0.0 ! ! D36 D(3,6,10,11) 89.2672 -DE/DX = 0.0 ! ! D37 D(3,6,10,12) -156.161 -DE/DX = 0.0 ! ! D38 D(7,6,10,9) 172.1929 -DE/DX = 0.0 ! ! D39 D(7,6,10,11) -66.9951 -DE/DX = 0.0 ! ! D40 D(7,6,10,12) 47.5768 -DE/DX = 0.0 ! ! D41 D(16,6,10,9) 69.5232 -DE/DX = 0.0 ! ! D42 D(16,6,10,11) -169.6648 -DE/DX = 0.0 ! ! D43 D(16,6,10,12) -55.0929 -DE/DX = 0.0 ! ! D44 D(3,6,16,15) 57.1001 -DE/DX = 0.0 ! ! D45 D(3,6,16,17) -174.1679 -DE/DX = 0.0 ! ! D46 D(3,6,16,20) -57.3754 -DE/DX = 0.0 ! ! D47 D(7,6,16,15) 178.2327 -DE/DX = 0.0 ! ! D48 D(7,6,16,17) -53.0353 -DE/DX = 0.0 ! ! D49 D(7,6,16,20) 63.7572 -DE/DX = 0.0 ! ! D50 D(10,6,16,15) -64.5715 -DE/DX = 0.0 ! ! D51 D(10,6,16,17) 64.1605 -DE/DX = 0.0 ! ! D52 D(10,6,16,20) -179.047 -DE/DX = 0.0 ! ! D53 D(4,9,10,6) 0.0042 -DE/DX = 0.0 ! ! D54 D(4,9,10,11) -120.1626 -DE/DX = 0.0 ! ! D55 D(4,9,10,12) 124.1828 -DE/DX = 0.0 ! ! D56 D(13,9,10,6) -124.1726 -DE/DX = 0.0 ! ! D57 D(13,9,10,11) 115.6606 -DE/DX = 0.0 ! ! D58 D(13,9,10,12) 0.006 -DE/DX = 0.0 ! ! D59 D(14,9,10,6) 120.1733 -DE/DX = 0.0 ! ! D60 D(14,9,10,11) 0.0064 -DE/DX = 0.0 ! ! D61 D(14,9,10,12) -115.6481 -DE/DX = 0.0 ! ! D62 D(4,15,16,6) -0.0044 -DE/DX = 0.0 ! ! D63 D(4,15,16,17) -101.5871 -DE/DX = 0.0 ! ! D64 D(4,15,16,20) 109.8868 -DE/DX = 0.0 ! ! D65 D(18,15,16,6) 101.5662 -DE/DX = 0.0 ! ! D66 D(18,15,16,17) -0.0165 -DE/DX = 0.0 ! ! D67 D(18,15,16,20) -148.5426 -DE/DX = 0.0 ! ! D68 D(21,15,16,6) -109.8924 -DE/DX = 0.0 ! ! D69 D(21,15,16,17) 148.5249 -DE/DX = 0.0 ! ! D70 D(21,15,16,20) -0.0012 -DE/DX = 0.0 ! ! D71 D(4,15,21,19) -123.7884 -DE/DX = 0.0 ! ! D72 D(16,15,21,19) -10.7192 -DE/DX = 0.0 ! ! D73 D(18,15,21,19) 141.6322 -DE/DX = 0.0 ! ! D74 D(6,16,20,19) 123.7955 -DE/DX = 0.0 ! ! D75 D(15,16,20,19) 10.7202 -DE/DX = 0.0 ! ! D76 D(17,16,20,19) -141.6172 -DE/DX = 0.0 ! ! D77 D(21,19,20,16) -17.2646 -DE/DX = 0.0 ! ! D78 D(22,19,20,16) -136.1309 -DE/DX = 0.0 ! ! D79 D(23,19,20,16) 102.1789 -DE/DX = 0.0 ! ! D80 D(20,19,21,15) 17.2642 -DE/DX = 0.0 ! ! D81 D(22,19,21,15) 136.1283 -DE/DX = 0.0 ! ! D82 D(23,19,21,15) -102.1812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785144 0.705611 1.529196 2 1 0 0.318304 1.245153 2.349375 3 6 0 0.785191 -0.705830 1.529088 4 6 0 1.107794 1.366401 0.358173 5 1 0 0.970307 2.445339 0.305725 6 6 0 1.107825 -1.366378 0.357917 7 1 0 0.970478 -2.445326 0.305292 8 1 0 0.318382 -1.245533 2.349177 9 6 0 2.115576 0.778959 -0.607939 10 6 0 2.115633 -0.778711 -0.608040 11 1 0 3.112917 -1.139747 -0.321210 12 1 0 1.944477 -1.171597 -1.619304 13 1 0 1.944285 1.171956 -1.619137 14 1 0 3.112864 1.140039 -0.321174 15 6 0 -0.716622 0.691688 -0.871266 16 6 0 -0.716553 -0.691710 -0.871256 17 1 0 -0.388643 -1.346195 -1.667223 18 1 0 -0.388566 1.346248 -1.667103 19 6 0 -2.578696 -0.000024 0.173738 20 8 0 -1.780432 -1.144104 -0.094353 21 8 0 -1.780532 1.144008 -0.094413 22 1 0 -2.876866 -0.000034 1.225874 23 1 0 -3.467656 -0.000032 -0.481800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087079 0.000000 3 C 1.411440 2.167300 0.000000 4 C 1.382766 2.145432 2.401927 0.000000 5 H 2.134906 2.458061 3.385373 1.088927 0.000000 6 C 2.401906 3.377772 1.382772 2.732779 3.814554 7 H 3.385364 4.268869 2.134913 3.814566 4.890665 8 H 2.167302 2.490686 1.087077 3.377790 4.268869 9 C 2.518487 3.491881 2.922568 1.514624 2.218839 10 C 2.922532 4.009081 2.518473 2.559456 3.541361 11 H 3.499697 4.541987 3.005029 3.280680 4.223348 12 H 3.844609 4.922960 3.387220 3.324438 4.211528 13 H 3.387195 4.289320 3.844593 2.155756 2.505041 14 H 3.005142 3.866840 3.499824 2.129099 2.585994 15 C 2.831556 3.427816 3.157561 2.301141 2.703022 16 C 3.157494 3.898055 2.831445 3.012566 3.751247 17 H 3.975522 4.831968 3.464730 3.701314 4.484975 18 H 3.464728 4.079459 3.975470 2.518182 2.635637 19 C 3.694673 3.830989 3.694708 3.935904 4.311919 20 O 3.555212 4.010617 3.067582 3.853474 4.539904 21 O 3.067734 3.222955 3.555360 2.932016 3.069314 22 H 3.741692 3.608581 3.741757 4.300879 4.650513 23 H 4.756926 4.888715 4.756945 4.848447 5.127919 6 7 8 9 10 6 C 0.000000 7 H 1.088927 0.000000 8 H 2.145446 2.458088 0.000000 9 C 2.559474 3.541363 4.009115 0.000000 10 C 1.514630 2.218820 3.491872 1.557670 0.000000 11 H 2.129077 2.585940 3.866728 2.181361 1.098724 12 H 2.155767 2.505021 4.289347 2.203816 1.098321 13 H 3.324387 4.211467 4.922939 1.098321 2.203810 14 H 3.280773 4.223402 4.542121 1.098725 2.181367 15 C 3.012496 3.751193 3.898116 2.845752 3.202035 16 C 2.300956 2.702870 3.427681 3.202056 2.845721 17 H 2.518137 2.635548 4.079397 3.451011 2.777644 18 H 3.701112 4.484794 4.831936 2.777476 3.450808 19 C 3.935897 4.312012 3.831043 4.822243 4.822267 20 O 2.931891 3.069267 3.222754 4.375022 3.946734 21 O 3.853472 4.539949 4.010795 3.946724 4.375016 22 H 4.300931 4.650696 3.608696 5.375331 5.375372 23 H 4.848408 5.127964 4.888741 5.638725 5.638741 11 12 13 14 15 11 H 0.000000 12 H 1.746801 0.000000 13 H 2.897289 2.343553 0.000000 14 H 2.279786 2.897228 1.746798 0.000000 15 C 4.280430 3.333593 2.805422 3.894686 0.000000 16 C 3.894628 2.805521 3.333562 4.280459 1.383398 17 H 3.757033 2.340135 3.433067 4.500418 2.212258 18 H 4.500220 3.432917 2.339844 3.756868 1.081400 19 C 5.825668 5.004666 5.004528 5.825680 2.244509 20 O 4.898607 4.025069 4.643557 5.404915 2.259517 21 O 5.404888 4.643599 4.024901 4.898649 1.392838 22 H 6.290462 5.719523 5.719366 6.290469 3.089195 23 H 6.680471 5.653111 5.652982 6.680480 2.863276 16 17 18 19 20 16 C 0.000000 17 H 1.081406 0.000000 18 H 2.212289 2.692443 0.000000 19 C 2.244553 3.161905 3.161932 0.000000 20 O 1.392866 2.109937 3.257712 1.420570 0.000000 21 O 2.259512 3.257636 2.109935 1.420486 2.288112 22 H 3.089226 4.046407 4.046409 1.093570 2.062537 23 H 2.863331 3.563384 3.563455 1.104527 2.075028 21 22 23 21 O 0.000000 22 H 2.062508 0.000000 23 H 2.074918 1.806981 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813626 -0.705574 1.466827 2 1 0 -0.370318 -1.245114 2.299963 3 6 0 -0.813636 0.705866 1.466695 4 6 0 -1.102849 -1.366376 0.287110 5 1 0 -0.963951 -2.445319 0.238611 6 6 0 -1.102810 1.366402 0.286810 7 1 0 -0.963996 2.445347 0.238096 8 1 0 -0.370333 1.245572 2.299723 9 6 0 -2.082728 -0.778927 -0.707288 10 6 0 -2.082746 0.778743 -0.707416 11 1 0 -3.087777 1.139806 -0.449077 12 1 0 -1.882883 1.171608 -1.713408 13 1 0 -1.882750 -1.171945 -1.713198 14 1 0 -3.087778 -1.139980 -0.449003 15 6 0 0.755817 -0.691725 -0.889944 16 6 0 0.755780 0.691673 -0.889958 17 1 0 0.450660 1.346152 -1.694941 18 1 0 0.450517 -1.346291 -1.694781 19 6 0 2.587427 -0.000039 0.207595 20 8 0 1.797139 1.144055 -0.083113 21 8 0 1.797187 -1.144057 -0.083134 22 1 0 2.855547 -0.000018 1.267787 23 1 0 3.494675 -0.000062 -0.422390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534029 0.9990726 0.9274488 ********************************************************************** 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 -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07611 1.12045 1.12966 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56385 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01315 2.01545 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36076 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00003 -0.00003 -0.00021 0.00032 3 2PX 0.00007 0.00001 -0.00004 -0.00009 0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00085 0.00046 0.00056 0.00021 -0.00042 7 3PX -0.00009 0.00003 0.00004 0.00015 -0.00041 8 3PY -0.00025 0.00014 -0.00012 0.00018 -0.00110 9 3PZ 0.00032 -0.00010 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 17 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 18 3 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 19 2S -0.00006 0.00006 -0.00003 -0.00021 -0.00032 20 2PX -0.00002 0.00007 -0.00004 -0.00009 -0.00005 21 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 22 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 23 3S 0.00075 -0.00061 0.00056 0.00021 0.00042 24 3PX 0.00007 -0.00008 0.00004 0.00015 0.00041 25 3PY -0.00022 0.00018 0.00012 -0.00017 -0.00110 26 3PZ -0.00022 0.00025 -0.00013 -0.00011 0.00054 27 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 28 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 29 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 30 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 31 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 32 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00000 33 4 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 34 2S -0.00013 -0.00002 0.00008 -0.00040 0.00093 35 2PX 0.00005 0.00002 0.00004 -0.00006 0.00005 36 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 37 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 38 3S 0.00104 -0.00002 -0.00054 0.00144 -0.00417 39 3PX -0.00011 -0.00010 -0.00018 0.00078 -0.00116 40 3PY 0.00042 -0.00003 -0.00038 0.00028 -0.00133 41 3PZ -0.00028 -0.00015 -0.00029 -0.00005 -0.00027 42 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 43 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 44 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 45 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 46 4XZ 0.00001 0.00000 -0.00002 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0.00000 0.00000 0.00000 174 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00029 0.00001 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 178 3PY 0.00006 -0.00002 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 187 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 188 23 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 189 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 171 172 173 174 175 171 21 O 1S 2.07561 172 2S -0.04155 0.50274 173 2PX 0.00000 0.00000 0.61894 174 2PY 0.00000 0.00000 0.00000 0.66750 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.74389 176 3S -0.04121 0.45390 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.18662 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.24767 180 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 181 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 182 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 187 2S 0.00008 -0.00109 0.00071 -0.00113 -0.00457 188 23 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 189 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 176 177 178 179 180 176 3S 0.76066 177 3PX 0.00000 0.23557 178 3PY 0.00000 0.00000 0.27449 179 3PZ 0.00000 0.00000 0.00000 0.33562 180 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 181 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 182 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 187 2S -0.00660 0.00501 -0.00346 -0.01727 -0.00005 188 23 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 189 2S 0.00071 -0.02470 -0.00360 -0.00542 0.00050 181 182 183 184 185 181 4YY 0.00293 182 4ZZ -0.00010 0.00115 183 4XY 0.00000 0.00000 0.00154 184 4XZ 0.00000 0.00000 0.00000 0.00055 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 186 22 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 187 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 188 23 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 189 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 186 187 188 189 186 22 H 1S 0.22384 187 2S 0.11188 0.15548 188 23 H 1S -0.00071 -0.01130 0.22403 189 2S -0.01252 -0.04313 0.12518 0.21155 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72128 6 3S 0.49776 7 3PX 0.40281 8 3PY 0.20001 9 3PZ 0.21534 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 H 1S 0.53326 17 2S 0.34345 18 3 C 1S 1.99196 19 2S 0.70787 20 2PX 0.60697 21 2PY 0.74877 22 2PZ 0.72129 23 3S 0.49775 24 3PX 0.40281 25 3PY 0.20003 26 3PZ 0.21532 27 4XX -0.01975 28 4YY 0.00166 29 4ZZ 0.00312 30 4XY 0.00646 31 4XZ 0.00532 32 4YZ 0.01200 33 4 C 1S 1.99262 34 2S 0.70375 35 2PX 0.60227 36 2PY 0.72574 37 2PZ 0.69716 38 3S 0.58677 39 3PX 0.33971 40 3PY 0.24542 41 3PZ 0.24618 42 4XX -0.01606 43 4YY 0.01166 44 4ZZ -0.00554 45 4XY 0.00345 46 4XZ 0.00783 47 4YZ 0.00693 48 5 H 1S 0.53316 49 2S 0.34212 50 6 C 1S 1.99262 51 2S 0.70375 52 2PX 0.60226 53 2PY 0.72573 54 2PZ 0.69718 55 3S 0.58679 56 3PX 0.33970 57 3PY 0.24543 58 3PZ 0.24618 59 4XX -0.01606 60 4YY 0.01166 61 4ZZ -0.00554 62 4XY 0.00345 63 4XZ 0.00783 64 4YZ 0.00693 65 7 H 1S 0.53316 66 2S 0.34211 67 8 H 1S 0.53326 68 2S 0.34344 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70887 72 2PY 0.68425 73 2PZ 0.71024 74 3S 0.58577 75 3PX 0.31162 76 3PY 0.27243 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00536 83 4YZ 0.00752 84 10 C 1S 1.99218 85 2S 0.68146 86 2PX 0.70886 87 2PY 0.68424 88 2PZ 0.71024 89 3S 0.58576 90 3PX 0.31161 91 3PY 0.27242 92 3PZ 0.30475 93 4XX 0.00442 94 4YY -0.00230 95 4ZZ 0.00462 96 4XY 0.00713 97 4XZ 0.00535 98 4YZ 0.00752 99 11 H 1S 0.52925 100 2S 0.32172 101 12 H 1S 0.53342 102 2S 0.33924 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60645 110 2PY 0.75458 111 2PZ 0.64391 112 3S 0.48905 113 3PX 0.27372 114 3PY 0.17607 115 3PZ 0.24781 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01212 120 4XZ 0.01183 121 4YZ 0.01347 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75457 126 2PZ 0.64392 127 3S 0.48907 128 3PX 0.27374 129 3PY 0.17608 130 3PZ 0.24778 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00146 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 H 1S 0.52886 138 2S 0.31107 139 18 H 1S 0.52886 140 2S 0.31107 141 19 C 1S 1.99194 142 2S 0.71161 143 2PX 0.67633 144 2PY 0.53363 145 2PZ 0.77481 146 3S 0.44898 147 3PX 0.18881 148 3PY 0.10122 149 3PZ 0.28844 150 4XX 0.00762 151 4YY 0.00402 152 4ZZ 0.01051 153 4XY 0.02513 154 4XZ 0.01632 155 4YZ 0.01270 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90462 159 2PY 0.96622 160 2PZ 1.04401 161 3S 1.01132 162 3PX 0.48635 163 3PY 0.56110 164 3PZ 0.60066 165 4XX 0.00298 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 O 1S 1.99235 172 2S 0.89848 173 2PX 0.90464 174 2PY 0.96625 175 2PZ 1.04402 176 3S 1.01129 177 3PX 0.48633 178 3PY 0.56109 179 3PZ 0.60064 180 4XX 0.00299 181 4YY -0.00142 182 4ZZ -0.00756 183 4XY 0.00877 184 4XZ 0.00462 185 4YZ 0.00584 186 22 H 1S 0.54105 187 2S 0.30638 188 23 H 1S 0.54065 189 2S 0.33333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863727 0.366954 0.513830 0.567580 -0.038391 -0.040452 2 H 0.366954 0.612039 -0.050072 -0.049076 -0.007911 0.005863 3 C 0.513830 -0.050072 4.863768 -0.040454 0.007059 0.567554 4 C 0.567580 -0.049076 -0.040454 4.996724 0.361728 -0.023076 5 H -0.038391 -0.007911 0.007059 0.361728 0.610157 0.000197 6 C -0.040452 0.005863 0.567554 -0.023076 0.000197 4.996753 7 H 0.007059 -0.000146 -0.038391 0.000197 -0.000003 0.361727 8 H -0.050069 -0.007056 0.366954 0.005863 -0.000146 -0.049075 9 C -0.024797 0.005622 -0.030117 0.371246 -0.053192 -0.035090 10 C -0.030118 -0.000116 -0.024795 -0.035092 0.005215 0.371234 11 H 0.001827 -0.000002 -0.005807 0.002205 -0.000109 -0.034289 12 H 0.000899 0.000016 0.003490 0.001629 -0.000165 -0.037709 13 H 0.003489 -0.000185 0.000899 -0.037710 -0.001211 0.001628 14 H -0.005805 -0.000064 0.001827 -0.034290 -0.000542 0.002206 15 C -0.014268 0.000047 -0.027141 0.108666 -0.008924 -0.005099 16 C -0.027134 0.000247 -0.014284 -0.005098 0.000944 0.108687 17 H 0.001155 0.000012 -0.000241 0.001566 -0.000045 -0.025387 18 H -0.000242 -0.000105 0.001155 -0.025380 0.000007 0.001566 19 C 0.002093 0.000109 0.002094 0.001062 -0.000074 0.001062 20 O 0.002494 -0.000013 0.001625 -0.000063 -0.000014 -0.020448 21 O 0.001623 0.000454 0.002495 -0.020443 0.000695 -0.000063 22 H -0.000027 0.000088 -0.000027 0.000223 0.000003 0.000223 23 H 0.000173 0.000002 0.000173 -0.000104 0.000000 -0.000104 7 8 9 10 11 12 1 C 0.007059 -0.050069 -0.024797 -0.030118 0.001827 0.000899 2 H -0.000146 -0.007056 0.005622 -0.000116 -0.000002 0.000016 3 C -0.038391 0.366954 -0.030117 -0.024795 -0.005807 0.003490 4 C 0.000197 0.005863 0.371246 -0.035092 0.002205 0.001629 5 H -0.000003 -0.000146 -0.053192 0.005215 -0.000109 -0.000165 6 C 0.361727 -0.049075 -0.035090 0.371234 -0.034289 -0.037709 7 H 0.610159 -0.007911 0.005215 -0.053192 -0.000542 -0.001212 8 H -0.007911 0.612031 -0.000116 0.005622 -0.000064 -0.000185 9 C 0.005215 -0.000116 5.075073 0.329146 -0.035152 -0.028743 10 C -0.053192 0.005622 0.329146 5.075093 0.368640 0.356910 11 H -0.000542 -0.000064 -0.035152 0.368640 0.601473 -0.043449 12 H -0.001212 -0.000185 -0.028743 0.356910 -0.043449 0.625246 13 H -0.000165 0.000016 0.356910 -0.028743 0.004711 -0.011486 14 H -0.000109 -0.000002 0.368641 -0.035154 -0.010678 0.004711 15 C 0.000945 0.000247 -0.016325 -0.008678 0.000388 0.000464 16 C -0.008927 0.000046 -0.008675 -0.016336 0.002107 -0.005286 17 H 0.000007 -0.000105 0.000177 -0.002066 -0.000275 0.007911 18 H -0.000045 0.000012 -0.002066 0.000177 0.000014 -0.000511 19 C -0.000074 0.000109 0.000003 0.000003 0.000000 -0.000011 20 O 0.000694 0.000455 0.000172 0.000367 -0.000024 0.000142 21 O -0.000014 -0.000013 0.000367 0.000172 -0.000001 -0.000004 22 H 0.000003 0.000088 -0.000003 -0.000003 0.000000 -0.000001 23 H 0.000000 0.000002 0.000003 0.000003 0.000000 0.000001 13 14 15 16 17 18 1 C 0.003489 -0.005805 -0.014268 -0.027134 0.001155 -0.000242 2 H -0.000185 -0.000064 0.000047 0.000247 0.000012 -0.000105 3 C 0.000899 0.001827 -0.027141 -0.014284 -0.000241 0.001155 4 C -0.037710 -0.034290 0.108666 -0.005098 0.001566 -0.025380 5 H -0.001211 -0.000542 -0.008924 0.000944 -0.000045 0.000007 6 C 0.001628 0.002206 -0.005099 0.108687 -0.025387 0.001566 7 H -0.000165 -0.000109 0.000945 -0.008927 0.000007 -0.000045 8 H 0.000016 -0.000002 0.000247 0.000046 -0.000105 0.000012 9 C 0.356910 0.368641 -0.016325 -0.008675 0.000177 -0.002066 10 C -0.028743 -0.035154 -0.008678 -0.016336 -0.002066 0.000177 11 H 0.004711 -0.010678 0.000388 0.002107 -0.000275 0.000014 12 H -0.011486 0.004711 0.000464 -0.005286 0.007911 -0.000511 13 H 0.625252 -0.043452 -0.005291 0.000464 -0.000511 0.007914 14 H -0.043452 0.601476 0.002106 0.000388 0.000014 -0.000275 15 C -0.005291 0.002106 4.925801 0.511391 -0.045551 0.363412 16 C 0.000464 0.000388 0.511391 4.925826 0.363412 -0.045550 17 H -0.000511 0.000014 -0.045551 0.363412 0.566954 -0.000242 18 H 0.007914 -0.000275 0.363412 -0.045550 -0.000242 0.566940 19 C -0.000011 0.000000 -0.062515 -0.062513 0.005511 0.005512 20 O -0.000004 -0.000001 -0.040894 0.232643 -0.034866 0.002095 21 O 0.000142 -0.000024 0.232660 -0.040899 0.002095 -0.034865 22 H -0.000001 0.000000 0.005086 0.005086 -0.000316 -0.000316 23 H 0.000001 0.000000 0.005053 0.005053 0.000721 0.000721 19 20 21 22 23 1 C 0.002093 0.002494 0.001623 -0.000027 0.000173 2 H 0.000109 -0.000013 0.000454 0.000088 0.000002 3 C 0.002094 0.001625 0.002495 -0.000027 0.000173 4 C 0.001062 -0.000063 -0.020443 0.000223 -0.000104 5 H -0.000074 -0.000014 0.000695 0.000003 0.000000 6 C 0.001062 -0.020448 -0.000063 0.000223 -0.000104 7 H -0.000074 0.000694 -0.000014 0.000003 0.000000 8 H 0.000109 0.000455 -0.000013 0.000088 0.000002 9 C 0.000003 0.000172 0.000367 -0.000003 0.000003 10 C 0.000003 0.000367 0.000172 -0.000003 0.000003 11 H 0.000000 -0.000024 -0.000001 0.000000 0.000000 12 H -0.000011 0.000142 -0.000004 -0.000001 0.000001 13 H -0.000011 -0.000004 0.000142 -0.000001 0.000001 14 H 0.000000 -0.000001 -0.000024 0.000000 0.000000 15 C -0.062515 -0.040894 0.232660 0.005086 0.005053 16 C -0.062513 0.232643 -0.040899 0.005086 0.005053 17 H 0.005511 -0.034866 0.002095 -0.000316 0.000721 18 H 0.005512 0.002095 -0.034865 -0.000316 0.000721 19 C 4.653402 0.265659 0.265677 0.370048 0.344925 20 O 0.265659 8.198896 -0.046012 -0.034083 -0.050461 21 O 0.265677 -0.046012 8.198834 -0.034084 -0.050474 22 H 0.370048 -0.034083 -0.034084 0.603084 -0.067649 23 H 0.344925 -0.050461 -0.050474 -0.067649 0.685943 Mulliken charges: 1 1 C -0.101602 2 H 0.123296 3 C -0.101595 4 C -0.147902 5 H 0.124723 6 C -0.147908 7 H 0.124724 8 H 0.123299 9 C -0.278299 10 C -0.278289 11 H 0.149027 12 H 0.127344 13 H 0.127343 14 H 0.149025 15 C 0.078419 16 C 0.078407 17 H 0.160068 18 H 0.160072 19 C 0.207927 20 O -0.478359 21 O -0.478317 22 H 0.152578 23 H 0.126020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021694 3 C 0.021704 4 C -0.023179 6 C -0.023184 9 C -0.001930 10 C -0.001918 15 C 0.238490 16 C 0.238475 19 C 0.486525 20 O -0.478359 21 O -0.478317 Electronic spatial extent (au): = 1485.1485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= -0.0003 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5578 YY= -66.3031 ZZ= -62.1437 XY= -0.0003 XZ= 2.8246 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3016 ZZ= 1.8578 XY= -0.0003 XZ= 2.8246 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7692 YYY= -0.0006 ZZZ= -0.9045 XYY= -4.0790 XXY= -0.0013 XXZ= 0.4502 XZZ= 11.0208 YZZ= 0.0001 YYZ= -2.8067 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8729 YYYY= -453.5212 ZZZZ= -374.8259 XXXY= -0.0024 XXXZ= 18.8570 YYYX= -0.0011 YYYZ= -0.0001 ZZZX= 10.3957 ZZZY= -0.0005 XXYY= -281.2167 XXZZ= -255.2241 YYZZ= -134.5016 XXYZ= -0.0005 YYXZ= 1.1871 ZZXY= 0.0003 N-N= 6.491473891672D+02 E-N=-2.463402518932D+03 KE= 4.958692922319D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168156 29.026267 2 O -19.168144 29.026352 3 O -10.286022 15.888300 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887773 8 O -10.184996 15.891265 9 O -10.184981 15.885146 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290473 13 O -1.006409 2.783780 14 O -0.830582 1.393777 15 O -0.761101 1.732922 16 O -0.735991 1.473511 17 O -0.729959 1.511909 18 O -0.641464 1.871429 19 O -0.607853 1.696747 20 O -0.606735 1.505154 21 O -0.585294 1.405899 22 O -0.528811 1.344190 23 O -0.500668 1.235627 24 O -0.494693 0.988548 25 O -0.470843 1.372456 26 O -0.453094 1.129794 27 O -0.451443 1.558026 28 O -0.439881 1.455809 29 O -0.408473 1.373777 30 O -0.397518 1.222881 31 O -0.388483 1.335274 32 O -0.379533 1.737957 33 O -0.362681 1.577231 34 O -0.351211 2.030547 35 O -0.345827 1.372169 36 O -0.328507 2.080179 37 O -0.322522 1.474508 38 O -0.317247 1.376124 39 O -0.274651 1.485657 40 O -0.196481 1.364454 41 O -0.190514 1.731297 42 V -0.004619 1.485927 43 V 0.015432 1.609499 44 V 0.081001 0.915245 45 V 0.109309 1.687715 46 V 0.112678 1.183753 47 V 0.119648 0.934078 48 V 0.130579 1.027791 49 V 0.133834 1.168581 50 V 0.145660 1.769727 51 V 0.154508 1.476238 52 V 0.169647 1.340488 53 V 0.171653 1.165843 54 V 0.175192 1.480848 55 V 0.180017 1.674091 56 V 0.197234 1.279995 57 V 0.202998 1.210207 58 V 0.212503 2.247356 59 V 0.242899 1.377309 60 V 0.243185 1.426410 61 V 0.247894 1.298380 62 V 0.305768 1.659865 63 V 0.317431 1.461568 64 V 0.328675 1.784354 65 V 0.375845 2.420558 66 V 0.435524 1.974855 67 V 0.470780 1.836061 68 V 0.482678 1.849505 69 V 0.487318 1.723812 70 V 0.505734 1.943493 71 V 0.530408 2.089400 72 V 0.534094 2.108514 73 V 0.546822 2.682770 74 V 0.570175 2.010615 75 V 0.573648 2.105143 76 V 0.582499 1.892878 77 V 0.582921 2.333207 78 V 0.605968 2.037496 79 V 0.626449 1.941504 80 V 0.646684 2.544752 81 V 0.651715 2.585740 82 V 0.680281 2.396470 83 V 0.691771 2.207488 84 V 0.725478 2.419991 85 V 0.738149 2.502935 86 V 0.747113 2.102205 87 V 0.763058 2.595398 88 V 0.804861 2.689970 89 V 0.813033 2.493401 90 V 0.824737 2.636193 91 V 0.835675 2.550301 92 V 0.847814 2.543784 93 V 0.849114 2.717506 94 V 0.859110 2.467551 95 V 0.866605 2.758928 96 V 0.882294 2.477120 97 V 0.888053 2.763393 98 V 0.891083 2.716572 99 V 0.897249 2.421033 100 V 0.904017 2.640440 101 V 0.919501 2.645866 102 V 0.950550 2.581710 103 V 0.962275 2.723157 104 V 0.973369 2.502719 105 V 0.985605 2.701650 106 V 1.011358 2.626970 107 V 1.053435 2.444113 108 V 1.076108 2.863452 109 V 1.120446 2.670264 110 V 1.129664 2.448830 111 V 1.140317 2.491318 112 V 1.148100 2.912356 113 V 1.199621 2.731673 114 V 1.202989 2.409987 115 V 1.251519 2.443000 116 V 1.289971 2.614475 117 V 1.314333 3.088397 118 V 1.329324 2.513769 119 V 1.399921 2.550921 120 V 1.415027 2.593788 121 V 1.441397 2.613808 122 V 1.462975 2.614744 123 V 1.486732 2.665660 124 V 1.533142 2.751278 125 V 1.563850 2.815583 126 V 1.584156 2.784678 127 V 1.629000 2.826452 128 V 1.644019 2.794667 129 V 1.679864 2.875109 130 V 1.732422 2.883859 131 V 1.746845 2.873352 132 V 1.759804 3.108715 133 V 1.792155 3.008170 134 V 1.857991 3.081136 135 V 1.870899 3.167619 136 V 1.893805 3.375226 137 V 1.898639 3.266065 138 V 1.944173 3.272844 139 V 1.961284 3.454074 140 V 1.963135 3.439872 141 V 1.988863 3.731254 142 V 2.013153 3.677586 143 V 2.015455 3.676298 144 V 2.023244 3.500484 145 V 2.059246 3.569068 146 V 2.077817 3.498414 147 V 2.098818 3.469771 148 V 2.113564 3.535445 149 V 2.181245 3.674390 150 V 2.183738 3.631587 151 V 2.237838 3.551399 152 V 2.261894 3.625865 153 V 2.278210 3.580888 154 V 2.279623 3.533968 155 V 2.316284 3.724475 156 V 2.318619 3.591511 157 V 2.372396 3.754117 158 V 2.414589 3.847199 159 V 2.448603 3.809378 160 V 2.459892 3.794936 161 V 2.464067 3.874426 162 V 2.482334 3.840178 163 V 2.510890 4.035289 164 V 2.550419 3.953382 165 V 2.590780 4.382871 166 V 2.633661 4.414824 167 V 2.648743 4.252934 168 V 2.674127 4.230537 169 V 2.691911 4.389549 170 V 2.701508 4.314835 171 V 2.754751 4.306804 172 V 2.767596 4.287630 173 V 2.803459 4.638530 174 V 2.888684 4.501879 175 V 2.896739 4.660066 176 V 2.943394 4.756899 177 V 3.132755 4.935358 178 V 3.137585 4.878608 179 V 4.011891 10.923905 180 V 4.124320 10.774105 181 V 4.127732 10.127361 182 V 4.223123 10.317911 183 V 4.288355 10.231829 184 V 4.360760 10.435617 185 V 4.379910 10.329753 186 V 4.448626 10.394568 187 V 4.509003 10.502706 188 V 4.603257 10.567469 189 V 4.870965 11.529712 Total kinetic energy from orbitals= 4.958692922319D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RB3LYP|6-31G(d)|C9H12O2|JD2615|22-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,0.785143996,0.7056105247,1.5291961393|H,0.3183038102,1.2451534234, 2.3493753509|C,0.7851905448,-0.7058295205,1.5290877174|C,1.1077935325, 1.3664008847,0.3581733835|H,0.9703070566,2.4453392475,0.3057248335|C,1 .1078251988,-1.366377725,0.3579173618|H,0.9704779649,-2.4453258683,0.3 052920337|H,0.3183820996,-1.245532929,2.3491769179|C,2.1155764568,0.77 89589261,-0.6079385023|C,2.1156332055,-0.778710879,-0.6080403314|H,3.1 129171828,-1.1397469768,-0.3212103326|H,1.944477057,-1.1715968483,-1.6 193042133|H,1.944285357,1.1719562116,-1.6191367318|H,3.1128643944,1.14 00390081,-0.3211741409|C,-0.7166216493,0.6916881099,-0.8712655669|C,-0 .7165529717,-0.6917100116,-0.8712555372|H,-0.3886430355,-1.3461948095, -1.667222531|H,-0.3885655927,1.3462483891,-1.6671029222|C,-2.57869619, -0.0000237114,0.1737376684|O,-1.7804317847,-1.1441037364,-0.0943529619 |O,-1.7805317615,1.1440078476,-0.0944127057|H,-2.8768661156,-0.0000344 019,1.2258735243|H,-3.4676562459,-0.0000315448,-0.4817999535||Version= EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.339e-009|RMSF=5.843e -006|Dipole=0.0623079,0.0001144,-0.4248579|Quadrupole=0.4501924,-1.711 1627,1.2609703,-0.0002458,-2.1264851,0.0000522|PG=C01 [X(C9H12O2)]||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 44 minutes 24.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 12:59:44 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=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=3,18=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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.785143996,0.7056105247,1.5291961393 H,0,0.3183038102,1.2451534234,2.3493753509 C,0,0.7851905448,-0.7058295205,1.5290877174 C,0,1.1077935325,1.3664008847,0.3581733835 H,0,0.9703070566,2.4453392475,0.3057248335 C,0,1.1078251988,-1.366377725,0.3579173618 H,0,0.9704779649,-2.4453258683,0.3052920337 H,0,0.3183820996,-1.245532929,2.3491769179 C,0,2.1155764568,0.7789589261,-0.6079385023 C,0,2.1156332055,-0.778710879,-0.6080403314 H,0,3.1129171828,-1.1397469768,-0.3212103326 H,0,1.944477057,-1.1715968483,-1.6193042133 H,0,1.944285357,1.1719562116,-1.6191367318 H,0,3.1128643944,1.1400390081,-0.3211741409 C,0,-0.7166216493,0.6916881099,-0.8712655669 C,0,-0.7165529717,-0.6917100116,-0.8712555372 H,0,-0.3886430355,-1.3461948095,-1.667222531 H,0,-0.3885655927,1.3462483891,-1.6671029222 C,0,-2.57869619,-0.0000237114,0.1737376684 O,0,-1.7804317847,-1.1441037364,-0.0943529619 O,0,-1.7805317615,1.1440078476,-0.0944127057 H,0,-2.8768661156,-0.0000344019,1.2258735243 H,0,-3.4676562459,-0.0000315448,-0.4817999535 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3828 calculate D2E/DX2 analytically ! ! R4 R(3,6) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(4,15) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(6,16) 2.301 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5577 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3834 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.3928 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4206 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7618 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.1305 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.542 calculate D2E/DX2 analytically ! ! A4 A(1,3,6) 118.54 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 119.7621 calculate D2E/DX2 analytically ! ! A6 A(6,3,8) 120.1314 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.0008 calculate D2E/DX2 analytically ! ! A8 A(1,4,9) 120.67 calculate D2E/DX2 analytically ! ! A9 A(1,4,15) 97.3163 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 115.9493 calculate D2E/DX2 analytically ! ! A11 A(5,4,15) 99.4788 calculate D2E/DX2 analytically ! ! A12 A(9,4,15) 94.1872 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 119.0009 calculate D2E/DX2 analytically ! ! A14 A(3,6,10) 120.6681 calculate D2E/DX2 analytically ! ! A15 A(3,6,16) 97.3187 calculate D2E/DX2 analytically ! ! A16 A(7,6,10) 115.9472 calculate D2E/DX2 analytically ! ! A17 A(7,6,16) 99.4799 calculate D2E/DX2 analytically ! ! A18 A(10,6,16) 94.1929 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 112.8247 calculate D2E/DX2 analytically ! ! A20 A(4,9,13) 110.1642 calculate D2E/DX2 analytically ! ! A21 A(4,9,14) 108.0593 calculate D2E/DX2 analytically ! ! A22 A(10,9,13) 110.9628 calculate D2E/DX2 analytically ! ! A23 A(10,9,14) 109.185 calculate D2E/DX2 analytically ! ! A24 A(13,9,14) 105.3231 calculate D2E/DX2 analytically ! ! A25 A(6,10,9) 112.8256 calculate D2E/DX2 analytically ! ! A26 A(6,10,11) 108.0573 calculate D2E/DX2 analytically ! ! A27 A(6,10,12) 110.1647 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 109.1845 calculate D2E/DX2 analytically ! ! A29 A(9,10,12) 110.9633 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3235 calculate D2E/DX2 analytically ! ! A31 A(4,15,16) 107.0475 calculate D2E/DX2 analytically ! ! A32 A(4,15,18) 88.5788 calculate D2E/DX2 analytically ! ! A33 A(4,15,21) 102.2624 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 127.249 calculate D2E/DX2 analytically ! ! A35 A(16,15,21) 108.9523 calculate D2E/DX2 analytically ! ! A36 A(18,15,21) 116.463 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 107.0529 calculate D2E/DX2 analytically ! ! A38 A(6,16,17) 88.5858 calculate D2E/DX2 analytically ! ! A39 A(6,16,20) 102.2636 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 127.2451 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 108.951 calculate D2E/DX2 analytically ! ! A42 A(17,16,20) 116.4606 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 107.2928 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 109.559 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 109.8921 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 109.5625 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 109.8891 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 110.5834 calculate D2E/DX2 analytically ! ! A49 A(16,20,19) 105.8365 calculate D2E/DX2 analytically ! ! A50 A(15,21,19) 105.8395 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,6) 165.753 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 0.0004 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,6) -0.0032 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,8) -165.7558 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 5.4513 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 161.014 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,15) -99.6787 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,5) 171.1534 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,9) -33.2838 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,15) 66.0235 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,7) -171.1573 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,10) 33.2907 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,16) -66.0245 calculate D2E/DX2 analytically ! ! D14 D(8,3,6,7) -5.4589 calculate D2E/DX2 analytically ! ! D15 D(8,3,6,10) -161.0109 calculate D2E/DX2 analytically ! ! D16 D(8,3,6,16) 99.6739 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,10) 31.5363 calculate D2E/DX2 analytically ! ! D18 D(1,4,9,13) 156.1508 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,14) -89.277 calculate D2E/DX2 analytically ! ! D20 D(5,4,9,10) -172.1915 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,13) -47.5771 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,14) 66.9952 calculate D2E/DX2 analytically ! ! D23 D(15,4,9,10) -69.5257 calculate D2E/DX2 analytically ! ! D24 D(15,4,9,13) 55.0888 calculate D2E/DX2 analytically ! ! D25 D(15,4,9,14) 169.661 calculate D2E/DX2 analytically ! ! D26 D(1,4,15,16) -57.0911 calculate D2E/DX2 analytically ! ! D27 D(1,4,15,18) 174.1765 calculate D2E/DX2 analytically ! ! D28 D(1,4,15,21) 57.3832 calculate D2E/DX2 analytically ! ! D29 D(5,4,15,16) -178.2226 calculate D2E/DX2 analytically ! ! D30 D(5,4,15,18) 53.045 calculate D2E/DX2 analytically ! ! D31 D(5,4,15,21) -63.7483 calculate D2E/DX2 analytically ! ! D32 D(9,4,15,16) 64.5809 calculate D2E/DX2 analytically ! ! D33 D(9,4,15,18) -64.1515 calculate D2E/DX2 analytically ! ! D34 D(9,4,15,21) 179.0553 calculate D2E/DX2 analytically ! ! D35 D(3,6,10,9) -31.5448 calculate D2E/DX2 analytically ! ! D36 D(3,6,10,11) 89.2672 calculate D2E/DX2 analytically ! ! D37 D(3,6,10,12) -156.161 calculate D2E/DX2 analytically ! ! D38 D(7,6,10,9) 172.1929 calculate D2E/DX2 analytically ! ! D39 D(7,6,10,11) -66.9951 calculate D2E/DX2 analytically ! ! D40 D(7,6,10,12) 47.5768 calculate D2E/DX2 analytically ! ! D41 D(16,6,10,9) 69.5232 calculate D2E/DX2 analytically ! ! D42 D(16,6,10,11) -169.6648 calculate D2E/DX2 analytically ! ! D43 D(16,6,10,12) -55.0929 calculate D2E/DX2 analytically ! ! D44 D(3,6,16,15) 57.1001 calculate D2E/DX2 analytically ! ! D45 D(3,6,16,17) -174.1679 calculate D2E/DX2 analytically ! ! D46 D(3,6,16,20) -57.3754 calculate D2E/DX2 analytically ! ! D47 D(7,6,16,15) 178.2327 calculate D2E/DX2 analytically ! ! D48 D(7,6,16,17) -53.0353 calculate D2E/DX2 analytically ! ! D49 D(7,6,16,20) 63.7572 calculate D2E/DX2 analytically ! ! D50 D(10,6,16,15) -64.5715 calculate D2E/DX2 analytically ! ! D51 D(10,6,16,17) 64.1605 calculate D2E/DX2 analytically ! ! D52 D(10,6,16,20) -179.047 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,6) 0.0042 calculate D2E/DX2 analytically ! ! D54 D(4,9,10,11) -120.1626 calculate D2E/DX2 analytically ! ! D55 D(4,9,10,12) 124.1828 calculate D2E/DX2 analytically ! ! D56 D(13,9,10,6) -124.1726 calculate D2E/DX2 analytically ! ! D57 D(13,9,10,11) 115.6606 calculate D2E/DX2 analytically ! ! D58 D(13,9,10,12) 0.006 calculate D2E/DX2 analytically ! ! D59 D(14,9,10,6) 120.1733 calculate D2E/DX2 analytically ! ! D60 D(14,9,10,11) 0.0064 calculate D2E/DX2 analytically ! ! D61 D(14,9,10,12) -115.6481 calculate D2E/DX2 analytically ! ! D62 D(4,15,16,6) -0.0044 calculate D2E/DX2 analytically ! ! D63 D(4,15,16,17) -101.5871 calculate D2E/DX2 analytically ! ! D64 D(4,15,16,20) 109.8868 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,6) 101.5662 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,17) -0.0165 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,20) -148.5426 calculate D2E/DX2 analytically ! ! D68 D(21,15,16,6) -109.8924 calculate D2E/DX2 analytically ! ! D69 D(21,15,16,17) 148.5249 calculate D2E/DX2 analytically ! ! D70 D(21,15,16,20) -0.0012 calculate D2E/DX2 analytically ! ! D71 D(4,15,21,19) -123.7884 calculate D2E/DX2 analytically ! ! D72 D(16,15,21,19) -10.7192 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,19) 141.6322 calculate D2E/DX2 analytically ! ! D74 D(6,16,20,19) 123.7955 calculate D2E/DX2 analytically ! ! D75 D(15,16,20,19) 10.7202 calculate D2E/DX2 analytically ! ! D76 D(17,16,20,19) -141.6172 calculate D2E/DX2 analytically ! ! D77 D(21,19,20,16) -17.2646 calculate D2E/DX2 analytically ! ! D78 D(22,19,20,16) -136.1309 calculate D2E/DX2 analytically ! ! D79 D(23,19,20,16) 102.1789 calculate D2E/DX2 analytically ! ! D80 D(20,19,21,15) 17.2642 calculate D2E/DX2 analytically ! ! D81 D(22,19,21,15) 136.1283 calculate D2E/DX2 analytically ! ! D82 D(23,19,21,15) -102.1812 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785144 0.705611 1.529196 2 1 0 0.318304 1.245153 2.349375 3 6 0 0.785191 -0.705830 1.529088 4 6 0 1.107794 1.366401 0.358173 5 1 0 0.970307 2.445339 0.305725 6 6 0 1.107825 -1.366378 0.357917 7 1 0 0.970478 -2.445326 0.305292 8 1 0 0.318382 -1.245533 2.349177 9 6 0 2.115576 0.778959 -0.607939 10 6 0 2.115633 -0.778711 -0.608040 11 1 0 3.112917 -1.139747 -0.321210 12 1 0 1.944477 -1.171597 -1.619304 13 1 0 1.944285 1.171956 -1.619137 14 1 0 3.112864 1.140039 -0.321174 15 6 0 -0.716622 0.691688 -0.871266 16 6 0 -0.716553 -0.691710 -0.871256 17 1 0 -0.388643 -1.346195 -1.667223 18 1 0 -0.388566 1.346248 -1.667103 19 6 0 -2.578696 -0.000024 0.173738 20 8 0 -1.780432 -1.144104 -0.094353 21 8 0 -1.780532 1.144008 -0.094413 22 1 0 -2.876866 -0.000034 1.225874 23 1 0 -3.467656 -0.000032 -0.481800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087079 0.000000 3 C 1.411440 2.167300 0.000000 4 C 1.382766 2.145432 2.401927 0.000000 5 H 2.134906 2.458061 3.385373 1.088927 0.000000 6 C 2.401906 3.377772 1.382772 2.732779 3.814554 7 H 3.385364 4.268869 2.134913 3.814566 4.890665 8 H 2.167302 2.490686 1.087077 3.377790 4.268869 9 C 2.518487 3.491881 2.922568 1.514624 2.218839 10 C 2.922532 4.009081 2.518473 2.559456 3.541361 11 H 3.499697 4.541987 3.005029 3.280680 4.223348 12 H 3.844609 4.922960 3.387220 3.324438 4.211528 13 H 3.387195 4.289320 3.844593 2.155756 2.505041 14 H 3.005142 3.866840 3.499824 2.129099 2.585994 15 C 2.831556 3.427816 3.157561 2.301141 2.703022 16 C 3.157494 3.898055 2.831445 3.012566 3.751247 17 H 3.975522 4.831968 3.464730 3.701314 4.484975 18 H 3.464728 4.079459 3.975470 2.518182 2.635637 19 C 3.694673 3.830989 3.694708 3.935904 4.311919 20 O 3.555212 4.010617 3.067582 3.853474 4.539904 21 O 3.067734 3.222955 3.555360 2.932016 3.069314 22 H 3.741692 3.608581 3.741757 4.300879 4.650513 23 H 4.756926 4.888715 4.756945 4.848447 5.127919 6 7 8 9 10 6 C 0.000000 7 H 1.088927 0.000000 8 H 2.145446 2.458088 0.000000 9 C 2.559474 3.541363 4.009115 0.000000 10 C 1.514630 2.218820 3.491872 1.557670 0.000000 11 H 2.129077 2.585940 3.866728 2.181361 1.098724 12 H 2.155767 2.505021 4.289347 2.203816 1.098321 13 H 3.324387 4.211467 4.922939 1.098321 2.203810 14 H 3.280773 4.223402 4.542121 1.098725 2.181367 15 C 3.012496 3.751193 3.898116 2.845752 3.202035 16 C 2.300956 2.702870 3.427681 3.202056 2.845721 17 H 2.518137 2.635548 4.079397 3.451011 2.777644 18 H 3.701112 4.484794 4.831936 2.777476 3.450808 19 C 3.935897 4.312012 3.831043 4.822243 4.822267 20 O 2.931891 3.069267 3.222754 4.375022 3.946734 21 O 3.853472 4.539949 4.010795 3.946724 4.375016 22 H 4.300931 4.650696 3.608696 5.375331 5.375372 23 H 4.848408 5.127964 4.888741 5.638725 5.638741 11 12 13 14 15 11 H 0.000000 12 H 1.746801 0.000000 13 H 2.897289 2.343553 0.000000 14 H 2.279786 2.897228 1.746798 0.000000 15 C 4.280430 3.333593 2.805422 3.894686 0.000000 16 C 3.894628 2.805521 3.333562 4.280459 1.383398 17 H 3.757033 2.340135 3.433067 4.500418 2.212258 18 H 4.500220 3.432917 2.339844 3.756868 1.081400 19 C 5.825668 5.004666 5.004528 5.825680 2.244509 20 O 4.898607 4.025069 4.643557 5.404915 2.259517 21 O 5.404888 4.643599 4.024901 4.898649 1.392838 22 H 6.290462 5.719523 5.719366 6.290469 3.089195 23 H 6.680471 5.653111 5.652982 6.680480 2.863276 16 17 18 19 20 16 C 0.000000 17 H 1.081406 0.000000 18 H 2.212289 2.692443 0.000000 19 C 2.244553 3.161905 3.161932 0.000000 20 O 1.392866 2.109937 3.257712 1.420570 0.000000 21 O 2.259512 3.257636 2.109935 1.420486 2.288112 22 H 3.089226 4.046407 4.046409 1.093570 2.062537 23 H 2.863331 3.563384 3.563455 1.104527 2.075028 21 22 23 21 O 0.000000 22 H 2.062508 0.000000 23 H 2.074918 1.806981 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813626 -0.705574 1.466827 2 1 0 -0.370318 -1.245114 2.299963 3 6 0 -0.813636 0.705866 1.466695 4 6 0 -1.102849 -1.366376 0.287110 5 1 0 -0.963951 -2.445319 0.238611 6 6 0 -1.102810 1.366402 0.286810 7 1 0 -0.963996 2.445347 0.238096 8 1 0 -0.370333 1.245572 2.299723 9 6 0 -2.082728 -0.778927 -0.707288 10 6 0 -2.082746 0.778743 -0.707416 11 1 0 -3.087777 1.139806 -0.449077 12 1 0 -1.882883 1.171608 -1.713408 13 1 0 -1.882750 -1.171945 -1.713198 14 1 0 -3.087778 -1.139980 -0.449003 15 6 0 0.755817 -0.691725 -0.889944 16 6 0 0.755780 0.691673 -0.889958 17 1 0 0.450660 1.346152 -1.694941 18 1 0 0.450517 -1.346291 -1.694781 19 6 0 2.587427 -0.000039 0.207595 20 8 0 1.797139 1.144055 -0.083113 21 8 0 1.797187 -1.144057 -0.083134 22 1 0 2.855547 -0.000018 1.267787 23 1 0 3.494675 -0.000062 -0.422390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534029 0.9990726 0.9274488 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537530044118 -1.333341385192 2.771901193113 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537530044118 -1.333341385192 2.771901193113 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537530044118 -1.333341385192 2.771901193113 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537530044118 -1.333341385192 2.771901193113 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.699800087500 -2.352924247556 4.346299598927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.699800087500 -2.352924247556 4.346299598927 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.537550043260 1.333893750830 2.771651603099 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -1.537550043260 1.333893750830 2.771651603099 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -1.537550043260 1.333893750830 2.771651603099 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.537550043260 1.333893750830 2.771651603099 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -2.084082365004 -2.582076812977 0.542559918232 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 -2.084082365004 -2.582076812977 0.542559918232 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 -2.084082365004 -2.582076812977 0.542559918232 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -2.084082365004 -2.582076812977 0.542559918232 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -1.821603776602 -4.620982397974 0.450909650422 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -1.821603776602 -4.620982397974 0.450909650422 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -2.084008180476 2.582126332464 0.541992734447 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 -2.084008180476 2.582126332464 0.541992734447 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 -2.084008180476 2.582126332464 0.541992734447 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -2.084008180476 2.582126332464 0.541992734447 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.821688168281 4.621035268655 0.449936410057 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.821688168281 4.621035268655 0.449936410057 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.699827719708 2.353790836745 4.345845943996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.699827719708 2.353790836745 4.345845943996 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.935785437585 -1.471959068077 -1.336579924762 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.935785437585 -1.471959068077 -1.336579924762 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.935785437585 -1.471959068077 -1.336579924762 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.935785437585 -1.471959068077 -1.336579924762 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.935818624575 1.471610267229 -1.336821990013 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.935818624575 1.471610267229 -1.336821990013 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.935818624575 1.471610267229 -1.336821990013 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.935818624575 1.471610267229 -1.336821990013 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.835052454952 2.153921575322 -0.848631814958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -5.835052454952 2.153921575322 -0.848631814958 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.558132674726 2.214018220367 -3.237871560638 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.558132674726 2.214018220367 -3.237871560638 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.557882676932 -2.214655241855 -3.237474683101 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.557882676932 -2.214655241855 -3.237474683101 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.835054992465 -2.154249577184 -0.848492316581 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.835054992465 -2.154249577184 -0.848492316581 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.428286658895 -1.307171489674 -1.681750103816 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.428286658895 -1.307171489674 -1.681750103816 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.428286658895 -1.307171489674 -1.681750103816 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.428286658895 -1.307171489674 -1.681750103816 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428217257962 1.307072094835 -1.681776292723 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.428217257962 1.307072094835 -1.681776292723 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.428217257962 1.307072094835 -1.681776292723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428217257962 1.307072094835 -1.681776292723 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.851624690251 2.543858431350 -3.202973889352 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.851624690251 2.543858431350 -3.202973889352 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.851353510505 -2.544121833284 -3.202671457690 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.851353510505 -2.544121833284 -3.202671457690 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.889529031616 -0.000073293013 0.392297268868 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 54 SP 3 bf 142 - 145 4.889529031616 -0.000073293013 0.392297268868 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 55 SP 1 bf 146 - 149 4.889529031616 -0.000073293013 0.392297268868 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.889529031616 -0.000073293013 0.392297268868 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396100149394 2.161950691965 -0.157061204462 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396100149394 2.161950691965 -0.157061204462 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396100149394 2.161950691965 -0.157061204462 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396100149394 2.161950691965 -0.157061204462 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.396191539664 -2.161953567674 -0.157100138384 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 3.396191539664 -2.161953567674 -0.157100138384 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 3.396191539664 -2.161953567674 -0.157100138384 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.396191539664 -2.161953567674 -0.157100138384 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.396202100333 -0.000033127311 2.395769652670 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 5.396202100333 -0.000033127311 2.395769652670 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.603979216879 -0.000117280147 -0.798201229656 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.603979216879 -0.000117280147 -0.798201229656 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1473891672 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586537 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.68D-13 9.46D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.17D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07611 1.12045 1.12966 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56385 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01315 2.01545 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36076 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00003 -0.00003 -0.00021 0.00032 3 2PX 0.00007 0.00001 -0.00004 -0.00009 0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00085 0.00046 0.00056 0.00021 -0.00042 7 3PX -0.00009 0.00003 0.00004 0.00015 -0.00041 8 3PY -0.00025 0.00014 -0.00012 0.00018 -0.00110 9 3PZ 0.00032 -0.00010 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 17 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 18 3 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 19 2S -0.00006 0.00006 -0.00003 -0.00021 -0.00032 20 2PX -0.00002 0.00007 -0.00004 -0.00009 -0.00005 21 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 22 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 23 3S 0.00075 -0.00062 0.00056 0.00021 0.00042 24 3PX 0.00007 -0.00008 0.00004 0.00015 0.00041 25 3PY -0.00022 0.00018 0.00012 -0.00017 -0.00110 26 3PZ -0.00022 0.00025 -0.00013 -0.00011 0.00054 27 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 28 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 29 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 30 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 31 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 32 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00000 33 4 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 34 2S -0.00013 -0.00002 0.00008 -0.00040 0.00093 35 2PX 0.00005 0.00002 0.00004 -0.00006 0.00005 36 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 37 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 38 3S 0.00104 -0.00002 -0.00054 0.00144 -0.00417 39 3PX -0.00011 -0.00010 -0.00018 0.00078 -0.00116 40 3PY 0.00042 -0.00004 -0.00038 0.00028 -0.00133 41 3PZ -0.00028 -0.00015 -0.00029 -0.00005 -0.00027 42 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 43 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 44 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 45 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 46 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 47 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 48 5 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 49 2S 0.00007 0.00000 -0.00012 -0.00011 0.00006 50 6 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 51 2S 0.00003 -0.00013 0.00008 -0.00039 -0.00093 52 2PX 0.00000 0.00005 0.00004 -0.00006 -0.00005 53 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 54 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 55 3S -0.00041 0.00095 -0.00054 0.00141 0.00418 56 3PX -0.00005 -0.00014 -0.00018 0.00077 0.00117 57 3PY 0.00019 -0.00038 0.00038 -0.00027 -0.00134 58 3PZ -0.00003 -0.00032 -0.00029 -0.00005 0.00027 59 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 60 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 61 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 62 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 63 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 64 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 66 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 67 8 H 1S -0.00002 0.00003 -0.00003 0.00005 -0.00002 68 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 69 9 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 70 2S 0.00013 0.00000 -0.00005 -0.00009 0.00007 71 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 72 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 73 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 74 3S -0.00096 0.00006 0.00003 0.00021 0.00052 75 3PX -0.00047 0.00007 0.00022 0.00031 -0.00031 76 3PY -0.00009 0.00014 0.00017 -0.00004 0.00019 77 3PZ -0.00017 -0.00003 0.00006 -0.00029 0.00052 78 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 79 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 80 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 81 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 82 4XZ -0.00003 -0.00001 0.00002 -0.00002 0.00001 83 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 84 10 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 85 2S -0.00005 0.00012 -0.00005 -0.00009 -0.00007 86 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 87 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 88 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 89 3S 0.00042 -0.00086 0.00003 0.00021 -0.00052 90 3PX 0.00024 -0.00040 0.00022 0.00031 0.00031 91 3PY -0.00017 0.00003 -0.00017 0.00004 0.00019 92 3PZ 0.00004 -0.00017 0.00006 -0.00028 -0.00052 93 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 94 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 95 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 96 4XY -0.00001 -0.00001 0.00000 0.00003 -0.00001 97 4XZ 0.00001 -0.00003 0.00002 -0.00002 -0.00001 98 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 99 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 100 2S 0.00007 -0.00007 0.00011 0.00031 0.00036 101 12 H 1S -0.00003 0.00006 -0.00002 -0.00003 -0.00004 102 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 103 13 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 104 2S -0.00003 0.00001 0.00007 -0.00036 0.00027 105 14 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 106 2S -0.00009 0.00004 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137 17 H 1S 0.52886 138 2S 0.31107 139 18 H 1S 0.52886 140 2S 0.31107 141 19 C 1S 1.99194 142 2S 0.71161 143 2PX 0.67633 144 2PY 0.53363 145 2PZ 0.77481 146 3S 0.44898 147 3PX 0.18881 148 3PY 0.10122 149 3PZ 0.28844 150 4XX 0.00762 151 4YY 0.00402 152 4ZZ 0.01051 153 4XY 0.02513 154 4XZ 0.01632 155 4YZ 0.01270 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90462 159 2PY 0.96622 160 2PZ 1.04401 161 3S 1.01132 162 3PX 0.48635 163 3PY 0.56110 164 3PZ 0.60066 165 4XX 0.00298 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 O 1S 1.99235 172 2S 0.89848 173 2PX 0.90464 174 2PY 0.96625 175 2PZ 1.04402 176 3S 1.01129 177 3PX 0.48633 178 3PY 0.56109 179 3PZ 0.60064 180 4XX 0.00299 181 4YY -0.00142 182 4ZZ -0.00756 183 4XY 0.00877 184 4XZ 0.00462 185 4YZ 0.00584 186 22 H 1S 0.54105 187 2S 0.30638 188 23 H 1S 0.54065 189 2S 0.33333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863726 0.366954 0.513830 0.567580 -0.038391 -0.040452 2 H 0.366954 0.612040 -0.050072 -0.049077 -0.007911 0.005863 3 C 0.513830 -0.050072 4.863768 -0.040454 0.007059 0.567554 4 C 0.567580 -0.049077 -0.040454 4.996724 0.361728 -0.023076 5 H -0.038391 -0.007911 0.007059 0.361728 0.610157 0.000197 6 C -0.040452 0.005863 0.567554 -0.023076 0.000197 4.996753 7 H 0.007059 -0.000146 -0.038391 0.000197 -0.000003 0.361727 8 H -0.050069 -0.007056 0.366954 0.005863 -0.000146 -0.049075 9 C -0.024797 0.005622 -0.030117 0.371246 -0.053192 -0.035090 10 C -0.030118 -0.000116 -0.024795 -0.035092 0.005215 0.371234 11 H 0.001827 -0.000002 -0.005807 0.002205 -0.000109 -0.034289 12 H 0.000899 0.000016 0.003490 0.001629 -0.000165 -0.037709 13 H 0.003489 -0.000185 0.000899 -0.037710 -0.001211 0.001628 14 H -0.005805 -0.000064 0.001827 -0.034290 -0.000542 0.002206 15 C -0.014268 0.000047 -0.027141 0.108666 -0.008924 -0.005099 16 C -0.027134 0.000247 -0.014284 -0.005098 0.000944 0.108687 17 H 0.001155 0.000012 -0.000241 0.001566 -0.000045 -0.025387 18 H -0.000242 -0.000105 0.001155 -0.025380 0.000007 0.001566 19 C 0.002093 0.000109 0.002094 0.001062 -0.000074 0.001062 20 O 0.002494 -0.000013 0.001625 -0.000063 -0.000014 -0.020448 21 O 0.001623 0.000454 0.002495 -0.020443 0.000695 -0.000063 22 H -0.000027 0.000088 -0.000027 0.000223 0.000003 0.000223 23 H 0.000173 0.000002 0.000173 -0.000104 0.000000 -0.000104 7 8 9 10 11 12 1 C 0.007059 -0.050069 -0.024797 -0.030118 0.001827 0.000899 2 H -0.000146 -0.007056 0.005622 -0.000116 -0.000002 0.000016 3 C -0.038391 0.366954 -0.030117 -0.024795 -0.005807 0.003490 4 C 0.000197 0.005863 0.371246 -0.035092 0.002205 0.001629 5 H -0.000003 -0.000146 -0.053192 0.005215 -0.000109 -0.000165 6 C 0.361727 -0.049075 -0.035090 0.371234 -0.034289 -0.037709 7 H 0.610159 -0.007911 0.005215 -0.053192 -0.000542 -0.001212 8 H -0.007911 0.612031 -0.000116 0.005622 -0.000064 -0.000185 9 C 0.005215 -0.000116 5.075073 0.329146 -0.035152 -0.028743 10 C -0.053192 0.005622 0.329146 5.075093 0.368640 0.356910 11 H -0.000542 -0.000064 -0.035152 0.368640 0.601473 -0.043449 12 H -0.001212 -0.000185 -0.028743 0.356910 -0.043449 0.625246 13 H -0.000165 0.000016 0.356910 -0.028743 0.004711 -0.011486 14 H -0.000109 -0.000002 0.368641 -0.035154 -0.010678 0.004711 15 C 0.000945 0.000247 -0.016325 -0.008678 0.000388 0.000464 16 C -0.008927 0.000046 -0.008675 -0.016336 0.002107 -0.005286 17 H 0.000007 -0.000105 0.000177 -0.002066 -0.000275 0.007911 18 H -0.000045 0.000012 -0.002066 0.000177 0.000014 -0.000511 19 C -0.000074 0.000109 0.000003 0.000003 0.000000 -0.000011 20 O 0.000694 0.000455 0.000172 0.000367 -0.000024 0.000142 21 O -0.000014 -0.000013 0.000367 0.000172 -0.000001 -0.000004 22 H 0.000003 0.000088 -0.000003 -0.000003 0.000000 -0.000001 23 H 0.000000 0.000002 0.000003 0.000003 0.000000 0.000001 13 14 15 16 17 18 1 C 0.003489 -0.005805 -0.014268 -0.027134 0.001155 -0.000242 2 H -0.000185 -0.000064 0.000047 0.000247 0.000012 -0.000105 3 C 0.000899 0.001827 -0.027141 -0.014284 -0.000241 0.001155 4 C -0.037710 -0.034290 0.108666 -0.005098 0.001566 -0.025380 5 H -0.001211 -0.000542 -0.008924 0.000944 -0.000045 0.000007 6 C 0.001628 0.002206 -0.005099 0.108687 -0.025387 0.001566 7 H -0.000165 -0.000109 0.000945 -0.008927 0.000007 -0.000045 8 H 0.000016 -0.000002 0.000247 0.000046 -0.000105 0.000012 9 C 0.356910 0.368641 -0.016325 -0.008675 0.000177 -0.002066 10 C -0.028743 -0.035154 -0.008678 -0.016336 -0.002066 0.000177 11 H 0.004711 -0.010678 0.000388 0.002107 -0.000275 0.000014 12 H -0.011486 0.004711 0.000464 -0.005286 0.007911 -0.000511 13 H 0.625252 -0.043452 -0.005291 0.000464 -0.000511 0.007914 14 H -0.043452 0.601476 0.002106 0.000388 0.000014 -0.000275 15 C -0.005291 0.002106 4.925801 0.511391 -0.045551 0.363412 16 C 0.000464 0.000388 0.511391 4.925827 0.363412 -0.045550 17 H -0.000511 0.000014 -0.045551 0.363412 0.566954 -0.000242 18 H 0.007914 -0.000275 0.363412 -0.045550 -0.000242 0.566940 19 C -0.000011 0.000000 -0.062515 -0.062513 0.005511 0.005512 20 O -0.000004 -0.000001 -0.040894 0.232643 -0.034866 0.002095 21 O 0.000142 -0.000024 0.232660 -0.040899 0.002095 -0.034865 22 H -0.000001 0.000000 0.005086 0.005086 -0.000316 -0.000316 23 H 0.000001 0.000000 0.005053 0.005053 0.000721 0.000721 19 20 21 22 23 1 C 0.002093 0.002494 0.001623 -0.000027 0.000173 2 H 0.000109 -0.000013 0.000454 0.000088 0.000002 3 C 0.002094 0.001625 0.002495 -0.000027 0.000173 4 C 0.001062 -0.000063 -0.020443 0.000223 -0.000104 5 H -0.000074 -0.000014 0.000695 0.000003 0.000000 6 C 0.001062 -0.020448 -0.000063 0.000223 -0.000104 7 H -0.000074 0.000694 -0.000014 0.000003 0.000000 8 H 0.000109 0.000455 -0.000013 0.000088 0.000002 9 C 0.000003 0.000172 0.000367 -0.000003 0.000003 10 C 0.000003 0.000367 0.000172 -0.000003 0.000003 11 H 0.000000 -0.000024 -0.000001 0.000000 0.000000 12 H -0.000011 0.000142 -0.000004 -0.000001 0.000001 13 H -0.000011 -0.000004 0.000142 -0.000001 0.000001 14 H 0.000000 -0.000001 -0.000024 0.000000 0.000000 15 C -0.062515 -0.040894 0.232660 0.005086 0.005053 16 C -0.062513 0.232643 -0.040899 0.005086 0.005053 17 H 0.005511 -0.034866 0.002095 -0.000316 0.000721 18 H 0.005512 0.002095 -0.034865 -0.000316 0.000721 19 C 4.653402 0.265659 0.265677 0.370048 0.344925 20 O 0.265659 8.198896 -0.046012 -0.034083 -0.050461 21 O 0.265677 -0.046012 8.198834 -0.034084 -0.050474 22 H 0.370048 -0.034083 -0.034084 0.603084 -0.067649 23 H 0.344925 -0.050461 -0.050474 -0.067649 0.685943 Mulliken charges: 1 1 C -0.101601 2 H 0.123296 3 C -0.101595 4 C -0.147902 5 H 0.124723 6 C -0.147908 7 H 0.124724 8 H 0.123299 9 C -0.278299 10 C -0.278290 11 H 0.149027 12 H 0.127344 13 H 0.127343 14 H 0.149025 15 C 0.078419 16 C 0.078407 17 H 0.160068 18 H 0.160072 19 C 0.207927 20 O -0.478359 21 O -0.478317 22 H 0.152578 23 H 0.126020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021694 3 C 0.021704 4 C -0.023179 6 C -0.023184 9 C -0.001931 10 C -0.001918 15 C 0.238491 16 C 0.238475 19 C 0.486525 20 O -0.478359 21 O -0.478317 APT charges: 1 1 C -0.068011 2 H 0.007982 3 C -0.068095 4 C 0.096324 5 H -0.023347 6 C 0.096396 7 H -0.023348 8 H 0.007990 9 C 0.094296 10 C 0.094282 11 H -0.051917 12 H -0.045913 13 H -0.045915 14 H -0.051918 15 C 0.311588 16 C 0.311512 17 H 0.010280 18 H 0.010286 19 C 0.812926 20 O -0.647094 21 O -0.647165 22 H -0.052748 23 H -0.128389 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060030 3 C -0.060105 4 C 0.072977 6 C 0.073048 9 C -0.003538 10 C -0.003549 15 C 0.321874 16 C 0.321791 19 C 0.631789 20 O -0.647094 21 O -0.647165 Electronic spatial extent (au): = 1485.1485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= -0.0003 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5578 YY= -66.3031 ZZ= -62.1437 XY= -0.0003 XZ= 2.8246 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3016 ZZ= 1.8578 XY= -0.0003 XZ= 2.8246 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7692 YYY= -0.0006 ZZZ= -0.9045 XYY= -4.0790 XXY= -0.0013 XXZ= 0.4502 XZZ= 11.0208 YZZ= 0.0001 YYZ= -2.8067 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8729 YYYY= -453.5212 ZZZZ= -374.8259 XXXY= -0.0024 XXXZ= 18.8569 YYYX= -0.0011 YYYZ= -0.0001 ZZZX= 10.3957 ZZZY= -0.0005 XXYY= -281.2167 XXZZ= -255.2241 YYZZ= -134.5016 XXYZ= -0.0005 YYXZ= 1.1871 ZZXY= 0.0003 N-N= 6.491473891672D+02 E-N=-2.463402516261D+03 KE= 4.958692911833D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168156 29.026267 2 O -19.168143 29.026351 3 O -10.286022 15.888300 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881678 7 O -10.185614 15.887773 8 O -10.184996 15.891264 9 O -10.184981 15.885147 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290473 13 O -1.006409 2.783780 14 O -0.830582 1.393777 15 O -0.761101 1.732922 16 O -0.735991 1.473511 17 O -0.729959 1.511909 18 O -0.641464 1.871429 19 O -0.607852 1.696750 20 O -0.606735 1.505150 21 O -0.585294 1.405899 22 O -0.528811 1.344190 23 O -0.500668 1.235627 24 O -0.494693 0.988547 25 O -0.470843 1.372456 26 O -0.453094 1.129794 27 O -0.451443 1.558026 28 O -0.439881 1.455809 29 O -0.408473 1.373777 30 O -0.397518 1.222881 31 O -0.388483 1.335274 32 O -0.379533 1.737957 33 O -0.362681 1.577229 34 O -0.351211 2.030549 35 O -0.345827 1.372169 36 O -0.328507 2.080179 37 O -0.322522 1.474508 38 O -0.317247 1.376124 39 O -0.274651 1.485657 40 O -0.196481 1.364454 41 O -0.190514 1.731297 42 V -0.004619 1.485927 43 V 0.015432 1.609499 44 V 0.081001 0.915245 45 V 0.109309 1.687715 46 V 0.112678 1.183753 47 V 0.119648 0.934078 48 V 0.130579 1.027791 49 V 0.133834 1.168581 50 V 0.145660 1.769727 51 V 0.154508 1.476238 52 V 0.169647 1.340487 53 V 0.171653 1.165842 54 V 0.175192 1.480849 55 V 0.180017 1.674091 56 V 0.197234 1.279995 57 V 0.202998 1.210207 58 V 0.212503 2.247356 59 V 0.242899 1.377309 60 V 0.243185 1.426410 61 V 0.247894 1.298380 62 V 0.305768 1.659865 63 V 0.317431 1.461568 64 V 0.328675 1.784354 65 V 0.375845 2.420558 66 V 0.435524 1.974855 67 V 0.470780 1.836061 68 V 0.482678 1.849505 69 V 0.487318 1.723812 70 V 0.505734 1.943493 71 V 0.530408 2.089402 72 V 0.534094 2.108511 73 V 0.546822 2.682770 74 V 0.570175 2.010615 75 V 0.573648 2.105143 76 V 0.582499 1.892878 77 V 0.582921 2.333207 78 V 0.605968 2.037496 79 V 0.626449 1.941504 80 V 0.646684 2.544752 81 V 0.651715 2.585740 82 V 0.680281 2.396470 83 V 0.691771 2.207488 84 V 0.725478 2.419991 85 V 0.738150 2.502935 86 V 0.747113 2.102205 87 V 0.763058 2.595398 88 V 0.804861 2.689970 89 V 0.813033 2.493401 90 V 0.824737 2.636193 91 V 0.835675 2.550301 92 V 0.847814 2.543784 93 V 0.849114 2.717505 94 V 0.859110 2.467551 95 V 0.866605 2.758928 96 V 0.882294 2.477120 97 V 0.888053 2.763393 98 V 0.891083 2.716572 99 V 0.897249 2.421033 100 V 0.904018 2.640440 101 V 0.919501 2.645866 102 V 0.950550 2.581710 103 V 0.962275 2.723158 104 V 0.973369 2.502718 105 V 0.985605 2.701650 106 V 1.011358 2.626970 107 V 1.053435 2.444113 108 V 1.076108 2.863452 109 V 1.120446 2.670265 110 V 1.129664 2.448830 111 V 1.140317 2.491318 112 V 1.148100 2.912355 113 V 1.199621 2.731673 114 V 1.202989 2.409987 115 V 1.251519 2.443000 116 V 1.289971 2.614475 117 V 1.314333 3.088396 118 V 1.329324 2.513769 119 V 1.399921 2.550921 120 V 1.415027 2.593788 121 V 1.441397 2.613808 122 V 1.462975 2.614744 123 V 1.486732 2.665660 124 V 1.533143 2.751278 125 V 1.563850 2.815583 126 V 1.584156 2.784678 127 V 1.629000 2.826452 128 V 1.644019 2.794667 129 V 1.679864 2.875109 130 V 1.732423 2.883859 131 V 1.746845 2.873352 132 V 1.759804 3.108715 133 V 1.792155 3.008170 134 V 1.857991 3.081136 135 V 1.870899 3.167619 136 V 1.893805 3.375226 137 V 1.898639 3.266065 138 V 1.944173 3.272844 139 V 1.961284 3.454074 140 V 1.963135 3.439872 141 V 1.988863 3.731254 142 V 2.013153 3.677586 143 V 2.015455 3.676298 144 V 2.023244 3.500484 145 V 2.059246 3.569068 146 V 2.077817 3.498414 147 V 2.098818 3.469771 148 V 2.113564 3.535445 149 V 2.181245 3.674390 150 V 2.183738 3.631587 151 V 2.237838 3.551399 152 V 2.261894 3.625865 153 V 2.278210 3.580888 154 V 2.279623 3.533968 155 V 2.316284 3.724475 156 V 2.318619 3.591511 157 V 2.372396 3.754117 158 V 2.414589 3.847199 159 V 2.448603 3.809378 160 V 2.459892 3.794937 161 V 2.464067 3.874426 162 V 2.482334 3.840178 163 V 2.510890 4.035289 164 V 2.550419 3.953382 165 V 2.590780 4.382871 166 V 2.633661 4.414824 167 V 2.648743 4.252934 168 V 2.674127 4.230537 169 V 2.691911 4.389549 170 V 2.701508 4.314835 171 V 2.754751 4.306804 172 V 2.767596 4.287630 173 V 2.803459 4.638530 174 V 2.888684 4.501879 175 V 2.896739 4.660066 176 V 2.943394 4.756899 177 V 3.132755 4.935359 178 V 3.137585 4.878607 179 V 4.011891 10.923905 180 V 4.124320 10.774105 181 V 4.127732 10.127361 182 V 4.223123 10.317911 183 V 4.288355 10.231829 184 V 4.360760 10.435617 185 V 4.379910 10.329753 186 V 4.448626 10.394568 187 V 4.509003 10.502706 188 V 4.603257 10.567469 189 V 4.870965 11.529712 Total kinetic energy from orbitals= 4.958692911833D+02 Exact polarizability: 113.354 -0.001 96.187 -1.769 0.000 95.221 Approx polarizability: 162.472 -0.004 176.001 -16.889 0.004 166.128 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9166 -6.3455 -4.7632 -4.5825 -0.0006 -0.0004 Low frequencies --- -0.0001 65.8892 111.0898 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1842795 6.7616866 5.4567939 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9166 65.8787 111.0891 Red. masses -- 7.0578 3.4208 2.2870 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5116 0.3409 1.2881 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 2 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 3 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 4 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 5 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 6 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 7 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 8 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 9 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 10 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 11 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 12 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 13 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 14 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 15 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 16 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 17 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 18 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 19 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 20 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 21 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 22 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 23 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8607 162.6385 167.6127 Red. masses -- 4.4025 2.6029 4.6592 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0831 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.04 0.04 -0.09 -0.03 0.22 0.00 -0.13 2 1 0.13 0.04 -0.07 0.09 -0.10 -0.07 0.37 0.00 -0.21 3 6 -0.08 0.04 0.04 -0.03 -0.09 0.03 0.22 0.00 -0.13 4 6 0.24 0.10 -0.12 0.03 -0.02 -0.06 0.03 0.00 -0.08 5 1 0.32 0.11 -0.16 0.05 -0.02 -0.13 0.03 0.00 -0.10 6 6 -0.24 0.10 0.12 -0.03 -0.02 0.06 0.03 0.00 -0.08 7 1 -0.32 0.11 0.16 -0.05 -0.02 0.13 0.03 0.00 -0.10 8 1 -0.13 0.04 0.07 -0.09 -0.10 0.07 0.37 0.00 -0.21 9 6 0.14 0.02 -0.08 -0.11 0.01 0.09 -0.08 0.00 0.03 10 6 -0.14 0.02 0.08 0.11 0.01 -0.09 -0.08 0.00 0.03 11 1 -0.20 -0.18 0.12 0.09 0.18 -0.39 -0.05 0.00 0.14 12 1 -0.22 0.16 0.11 0.40 -0.13 -0.09 -0.18 0.00 0.01 13 1 0.22 0.16 -0.11 -0.40 -0.13 0.09 -0.18 0.00 0.01 14 1 0.20 -0.18 -0.12 -0.10 0.18 0.39 -0.05 0.00 0.14 15 6 -0.07 -0.05 0.07 -0.04 0.04 0.03 0.03 0.00 -0.05 16 6 0.07 -0.05 -0.07 0.04 0.04 -0.03 0.03 0.00 -0.05 17 1 0.00 -0.04 -0.03 0.00 0.04 -0.01 0.13 0.02 -0.07 18 1 0.00 -0.04 0.03 0.01 0.04 0.01 0.13 -0.02 -0.07 19 6 0.00 -0.08 0.00 0.00 0.01 0.00 -0.06 0.00 -0.01 20 8 0.06 -0.05 -0.10 0.09 0.05 -0.12 -0.14 -0.02 0.20 21 8 -0.06 -0.05 0.10 -0.09 0.05 0.12 -0.14 0.02 0.20 22 1 0.00 0.00 0.00 0.00 0.09 0.00 0.20 0.00 -0.08 23 1 0.00 -0.17 0.00 0.00 -0.11 0.00 -0.23 0.00 -0.26 7 8 9 A A A Frequencies -- 232.5629 264.5659 391.1379 Red. masses -- 4.1723 4.1080 3.2718 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5613 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 2 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 -0.33 0.02 0.16 3 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 4 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 5 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 6 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 7 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 8 1 -0.08 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 9 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 10 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 11 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.05 -0.02 0.30 12 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 13 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 14 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.05 0.02 0.30 15 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 16 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 17 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 18 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 19 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.03 0.00 -0.01 20 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 21 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 22 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.03 23 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 10 11 12 A A A Frequencies -- 527.5249 549.2860 582.5700 Red. masses -- 3.2829 5.4810 3.8355 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0232 0.0082 1.1339 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.03 2 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 3 6 -0.23 0.03 0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 4 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 5 1 0.04 0.00 -0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 6 6 0.09 -0.02 -0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 7 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 8 1 -0.52 0.08 0.21 0.04 0.02 0.31 -0.28 0.00 0.09 9 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 10 6 0.01 0.02 0.01 0.16 -0.21 0.14 0.03 0.01 0.00 11 1 0.07 0.03 0.20 0.17 -0.13 0.06 0.06 0.02 0.16 12 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 13 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 14 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 15 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 16 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 17 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 18 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 19 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 20 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 21 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 22 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 23 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 597.3794 700.9921 744.6184 Red. masses -- 5.4916 1.1696 6.5797 Frc consts -- 1.1546 0.3386 2.1494 IR Inten -- 2.4055 19.8452 1.5313 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 2 1 0.04 -0.22 0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 3 6 0.08 -0.03 0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 4 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 5 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 6 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 7 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 8 1 0.04 0.22 0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 9 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 10 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 11 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 12 1 0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 13 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 14 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 15 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 16 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 17 1 0.20 0.01 -0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 18 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 19 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 20 8 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 0.39 -0.01 21 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 22 1 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 23 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 16 17 18 A A A Frequencies -- 781.1969 817.5843 818.3767 Red. masses -- 1.1467 1.6027 1.5537 Frc consts -- 0.4123 0.6312 0.6131 IR Inten -- 15.4389 0.9689 26.5994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 0.01 0.00 0.03 2 1 0.27 0.08 -0.09 0.28 0.01 -0.07 0.13 0.05 0.00 3 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 -0.01 0.00 -0.03 4 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 -0.01 0.00 0.01 5 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.02 0.00 0.02 6 6 -0.01 0.04 0.01 0.03 0.06 -0.02 0.01 0.00 -0.01 7 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.02 0.00 -0.02 8 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 9 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 10 6 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 11 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 12 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 13 1 0.19 0.10 0.02 0.10 -0.02 0.04 0.06 0.02 0.00 14 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.11 15 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 16 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 17 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 -0.40 0.20 0.48 18 1 0.38 0.18 -0.33 -0.01 0.02 0.04 0.40 0.20 -0.48 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 20 8 0.00 0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.03 -0.01 21 8 0.00 -0.01 0.00 0.03 -0.03 0.02 0.01 0.03 0.01 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 20 21 A A A Frequencies -- 837.5932 849.3851 866.8417 Red. masses -- 1.9908 1.6201 3.8480 Frc consts -- 0.8229 0.6887 1.7036 IR Inten -- 0.6361 1.7947 11.9624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 2 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 3 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 4 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 5 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 6 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 7 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 8 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 9 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 10 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 11 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 12 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 13 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 14 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 17 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 18 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8692 961.4570 961.7360 Red. masses -- 2.1421 1.2949 1.7613 Frc consts -- 1.0819 0.7053 0.9598 IR Inten -- 0.6567 0.1788 0.7957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 0.13 -0.04 0.03 2 1 0.10 -0.23 -0.24 -0.30 -0.09 0.13 -0.54 -0.12 0.32 3 6 0.02 -0.04 0.05 0.06 0.02 -0.01 -0.12 -0.04 -0.03 4 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 5 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.12 6 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.01 0.10 0.00 7 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.04 0.11 0.10 8 1 -0.10 -0.23 0.24 -0.32 0.10 0.14 0.53 -0.12 -0.32 9 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 10 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 0.07 -0.04 0.01 11 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.08 0.11 12 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 13 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 14 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 15 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 16 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 17 1 -0.05 0.03 0.06 0.08 -0.16 -0.12 0.04 -0.01 0.01 18 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 19 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 972.1101 1008.1355 1016.8908 Red. masses -- 3.5437 1.7772 5.8215 Frc consts -- 1.9731 1.0642 3.5468 IR Inten -- 62.0315 6.3552 2.3004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 2 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 3 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 4 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 5 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 6 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 7 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 8 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 9 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 10 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 11 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 12 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 13 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 14 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 15 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 16 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 17 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 18 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 19 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 20 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 21 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 22 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 23 1 0.00 0.24 0.00 0.00 0.01 0.00 0.42 0.00 0.20 28 29 30 A A A Frequencies -- 1024.9412 1051.8555 1072.3446 Red. masses -- 2.8540 2.0157 1.8903 Frc consts -- 1.7665 1.3140 1.2807 IR Inten -- 4.6111 5.3940 82.5770 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 2 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 3 6 0.01 0.12 0.13 0.04 0.02 0.05 -0.01 0.03 0.01 4 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 5 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 6 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 7 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 8 1 0.17 0.11 0.07 0.06 0.02 0.04 0.03 0.10 -0.05 9 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 10 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 11 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 0.05 0.14 0.04 12 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 13 1 -0.18 0.30 -0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 14 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 15 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.06 0.10 0.05 16 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 17 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 18 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 19 6 0.03 0.00 0.02 0.00 0.01 0.00 0.13 0.00 0.01 20 8 0.01 0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 21 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 22 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 23 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.11 31 32 33 A A A Frequencies -- 1080.2222 1111.3673 1163.9594 Red. masses -- 3.0194 1.7462 1.5057 Frc consts -- 2.0758 1.2707 1.2019 IR Inten -- 1.4107 4.7921 9.4384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 2 1 0.02 0.02 0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 3 6 -0.01 0.00 -0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 5 1 -0.02 0.01 -0.02 0.19 0.02 0.24 0.01 0.00 0.05 6 6 0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 7 1 0.01 0.01 0.02 0.19 -0.02 0.24 0.01 0.00 0.05 8 1 -0.02 0.02 -0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 9 6 0.00 0.00 -0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 11 1 -0.01 0.03 -0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 12 1 0.03 -0.03 0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 13 1 -0.03 -0.03 -0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 14 1 0.01 0.03 0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 15 6 0.13 0.00 0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 16 6 -0.13 0.00 -0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 17 1 -0.60 0.07 0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 18 1 0.60 0.08 -0.08 -0.05 0.08 -0.02 -0.07 0.13 -0.07 19 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 20 8 0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 21 8 -0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 22 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 23 1 0.00 -0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 34 35 36 A A A Frequencies -- 1187.6610 1191.3299 1198.8638 Red. masses -- 1.1787 1.1627 1.9788 Frc consts -- 0.9796 0.9723 1.6756 IR Inten -- 65.1700 0.0073 235.8064 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.01 2 1 0.06 0.37 0.22 0.06 0.36 0.21 -0.03 -0.21 -0.13 3 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 4 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 5 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 6 6 0.00 0.00 -0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 7 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 8 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.12 9 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 10 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 12 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 13 1 0.14 -0.28 0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 14 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 15 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 16 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 17 1 0.03 0.06 0.07 0.03 0.00 -0.01 0.37 0.35 0.20 18 1 0.03 -0.06 0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 19 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 20 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 21 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 22 1 0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 0.04 23 1 -0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 -0.05 37 38 39 A A A Frequencies -- 1212.5644 1233.9189 1290.5906 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3207 4.8095 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 2 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 0.01 0.01 6 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 7 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 8 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 9 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 10 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 11 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 12 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 13 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 14 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 15 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 16 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 17 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.03 0.06 0.04 18 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 19 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 40 41 42 A A A Frequencies -- 1305.0151 1324.0183 1370.2912 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5262 9.8588 0.9089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 2 1 0.00 0.01 0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 3 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 4 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 5 1 0.00 0.00 0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 6 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 7 1 0.00 0.00 -0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 8 1 0.00 0.01 -0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 9 6 0.00 0.00 0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 10 6 0.00 0.00 -0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 11 1 -0.02 -0.06 -0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 12 1 0.00 0.07 0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 13 1 0.00 0.07 -0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 14 1 0.02 -0.06 0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 15 6 -0.06 0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 16 6 0.06 0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17 1 -0.36 -0.46 -0.22 0.14 0.07 0.02 0.01 0.00 0.00 18 1 0.36 -0.46 0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1425 1459.6457 1461.2627 Red. masses -- 1.5824 1.3464 2.8437 Frc consts -- 1.8408 1.6901 3.5776 IR Inten -- 2.7878 5.4404 58.7656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 2 1 0.06 0.40 0.25 0.00 0.01 0.01 -0.01 0.12 0.08 3 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 4 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.05 5 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 6 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.05 7 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 8 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 9 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 10 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 11 1 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 12 1 0.11 0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 13 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 14 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 15 6 0.00 0.00 0.00 0.04 -0.03 0.04 -0.07 0.23 -0.01 16 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 17 1 0.00 0.00 0.00 0.11 0.15 0.05 0.41 0.16 0.17 18 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.18 19 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 20 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 21 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 22 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 23 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 46 47 48 A A A Frequencies -- 1483.5656 1518.1626 1539.0069 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6975 0.8048 9.8860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 2 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 3 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 4 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 5 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 6 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 7 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 8 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 9 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 10 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 11 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 12 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 13 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 14 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 15 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 18 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 23 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 49 50 51 A A A Frequencies -- 1568.9755 1573.4726 1613.1540 Red. masses -- 2.6963 1.2341 3.8026 Frc consts -- 3.9107 1.8002 5.8302 IR Inten -- 18.6387 1.2043 1.7831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.09 0.00 0.05 0.02 0.07 0.12 0.21 2 1 -0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 3 6 0.02 -0.19 0.09 0.00 -0.05 0.02 -0.07 0.12 -0.21 4 6 -0.03 -0.08 -0.09 -0.01 -0.02 -0.02 -0.08 -0.09 -0.21 5 1 0.03 -0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 0.24 6 6 -0.03 0.08 -0.09 -0.01 0.02 -0.02 0.08 -0.09 0.21 7 1 0.03 0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 -0.24 8 1 -0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 9 6 -0.02 0.02 -0.01 0.00 0.01 0.00 0.02 0.01 0.03 10 6 -0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.03 11 1 0.06 -0.04 0.26 0.01 0.00 0.06 -0.03 0.05 -0.13 12 1 0.31 -0.01 0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 13 1 0.31 0.01 0.06 0.07 0.00 0.02 0.21 0.00 0.07 14 1 0.06 0.04 0.26 0.01 0.00 0.06 0.03 0.05 0.13 15 6 0.00 0.13 -0.01 -0.01 0.05 -0.01 0.01 0.00 0.00 16 6 0.00 -0.13 -0.01 -0.01 -0.05 -0.01 -0.01 0.00 0.00 17 1 0.08 0.05 0.13 0.04 0.02 0.04 0.02 -0.01 -0.02 18 1 0.08 -0.05 0.13 0.04 -0.02 0.04 -0.02 -0.01 0.02 19 6 -0.06 0.00 -0.03 0.08 0.00 0.03 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.38 0.00 -0.12 -0.66 0.00 0.19 0.00 0.00 0.00 23 1 0.23 0.00 0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7288 3016.5018 3032.3283 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6935 36.2159 76.5059 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 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 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 10 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 11 1 -0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 12 1 0.00 0.00 -0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.42 13 1 0.00 0.00 -0.01 0.09 -0.13 -0.36 -0.10 0.15 0.42 14 1 -0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 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 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 0.01 55 56 57 A A A Frequencies -- 3033.4160 3058.2807 3111.4666 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7202 54.7762 40.9691 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 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 0.01 0.00 0.00 0.01 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 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 11 1 -0.36 0.13 0.08 -0.42 0.15 0.10 0.00 0.00 0.00 12 1 -0.11 -0.21 0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 13 1 0.11 -0.21 -0.54 -0.10 0.19 0.49 0.00 0.00 0.00 14 1 0.36 0.13 -0.09 -0.42 -0.15 0.10 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 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3509 3163.3286 3182.8024 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0048 2.4066 29.6874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 2 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 0.26 -0.31 0.49 3 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 5 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 6 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 7 1 0.09 0.62 -0.03 0.09 0.66 -0.03 -0.04 -0.31 0.02 8 1 -0.13 -0.16 -0.24 -0.08 -0.10 -0.16 -0.26 -0.31 -0.49 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 13 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6346 3240.2338 3259.6160 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2853 0.3587 8.2285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 17 1 0.00 0.00 0.00 0.21 -0.43 0.52 -0.20 0.44 -0.51 18 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 -0.20 -0.44 -0.51 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.896061806.416551945.91997 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95340 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.0 (Joules/Mol) 121.38767 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.83 189.72 234.00 241.16 (Kelvin) 334.61 380.65 562.76 758.99 790.30 838.19 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.11 1222.07 1247.19 1332.12 1383.32 1383.72 1398.65 1450.48 1463.08 1474.66 1513.38 1542.86 1554.20 1599.01 1674.68 1708.78 1714.06 1724.90 1744.61 1775.33 1856.87 1877.62 1904.96 1971.54 2021.68 2100.10 2102.43 2134.52 2184.29 2214.28 2257.40 2263.87 2320.97 4268.46 4340.07 4362.84 4364.40 4400.18 4476.70 4547.03 4551.32 4579.34 4602.12 4661.97 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133093D-72 -72.875845 -167.802834 Total V=0 0.126425D+17 16.101832 37.075838 Vib (Bot) 0.279864D-86 -86.553053 -199.295771 Vib (Bot) 1 0.313234D+01 0.495869 1.141781 Vib (Bot) 2 0.184324D+01 0.265583 0.611526 Vib (Bot) 3 0.154534D+01 0.189024 0.435245 Vib (Bot) 4 0.124202D+01 0.094129 0.216739 Vib (Bot) 5 0.120326D+01 0.080360 0.185036 Vib (Bot) 6 0.845950D+00 -0.072655 -0.167295 Vib (Bot) 7 0.732492D+00 -0.135197 -0.311303 Vib (Bot) 8 0.458623D+00 -0.338544 -0.779527 Vib (Bot) 9 0.303867D+00 -0.517317 -1.191165 Vib (Bot) 10 0.285899D+00 -0.543788 -1.252118 Vib (Bot) 11 0.260895D+00 -0.583534 -1.343636 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383771 Vib (V=0) 0.265842D+03 2.424623 5.582901 Vib (V=0) 1 0.367200D+01 0.564902 1.300736 Vib (V=0) 2 0.240985D+01 0.381991 0.879566 Vib (V=0) 3 0.212422D+01 0.327199 0.753403 Vib (V=0) 4 0.183889D+01 0.264555 0.609160 Vib (V=0) 5 0.180301D+01 0.255998 0.589458 Vib (V=0) 6 0.148267D+01 0.171043 0.393841 Vib (V=0) 7 0.138687D+01 0.142037 0.327052 Vib (V=0) 8 0.117848D+01 0.071322 0.164225 Vib (V=0) 9 0.108509D+01 0.035467 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026931 0.062011 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645104D+06 5.809629 13.377166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000588 -0.000001382 0.000000162 2 1 0.000001842 -0.000000228 0.000000164 3 6 -0.000002160 0.000003211 -0.000001960 4 6 0.000000371 0.000002398 -0.000000595 5 1 0.000001528 0.000000181 0.000000224 6 6 0.000004688 -0.000003423 -0.000000065 7 1 -0.000001286 0.000000066 0.000000604 8 1 0.000001820 -0.000000088 0.000000283 9 6 -0.000000695 -0.000004026 -0.000003318 10 6 0.000001212 0.000003079 -0.000001975 11 1 0.000000407 0.000001333 -0.000001399 12 1 -0.000001554 0.000001398 -0.000001382 13 1 -0.000000171 -0.000000617 -0.000001480 14 1 -0.000000169 -0.000001693 -0.000000366 15 6 0.000006551 -0.000006678 -0.000000214 16 6 -0.000004412 -0.000000897 -0.000002226 17 1 0.000002648 -0.000000504 0.000002256 18 1 -0.000004205 0.000000700 -0.000000255 19 6 0.000001331 -0.000029116 0.000003034 20 8 -0.000014522 0.000023505 0.000000253 21 8 0.000007080 0.000018420 0.000004638 22 1 -0.000000330 0.000000887 0.000001951 23 1 0.000000616 -0.000006526 0.000001666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029116 RMS 0.000005845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022275 RMS 0.000002761 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 --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19475 Eigenvalues --- 0.24538 0.25587 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37100 0.40585 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56949 0.56940 0.17309 -0.17306 -0.15255 D73 D12 D9 D35 D17 1 0.15252 -0.12041 0.12039 0.11464 -0.11463 Angle between quadratic step and forces= 75.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R2 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R8 4.34853 0.00000 0.00000 -0.00020 -0.00020 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34818 0.00000 0.00000 0.00015 0.00015 4.34832 R12 2.94357 0.00000 0.00000 -0.00002 -0.00002 2.94355 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R18 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R19 2.63208 0.00001 0.00000 0.00004 0.00004 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63214 0.00000 0.00000 -0.00001 -0.00001 2.63212 R22 2.68449 -0.00002 0.00000 -0.00009 -0.00009 2.68440 R23 2.68433 0.00002 0.00000 0.00007 0.00007 2.68440 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06893 A4 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A7 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A8 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A9 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A10 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A11 1.73623 0.00000 0.00000 0.00003 0.00003 1.73626 A12 1.64388 0.00000 0.00000 0.00006 0.00006 1.64394 A13 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A14 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A15 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A16 2.02366 0.00000 0.00000 0.00002 0.00002 2.02368 A17 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A18 1.64398 0.00000 0.00000 -0.00004 -0.00004 1.64394 A19 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A20 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A21 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A22 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A23 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A24 1.83823 0.00000 0.00000 0.00001 0.00001 1.83825 A25 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A27 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A28 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A29 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A30 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A31 1.86833 0.00000 0.00000 0.00005 0.00005 1.86838 A32 1.54599 0.00000 0.00000 0.00006 0.00006 1.54605 A33 1.78482 0.00000 0.00000 0.00002 0.00002 1.78483 A34 2.22091 0.00000 0.00000 -0.00003 -0.00003 2.22089 A35 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A36 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A37 1.86843 0.00000 0.00000 -0.00004 -0.00004 1.86838 A38 1.54611 0.00000 0.00000 -0.00006 -0.00006 1.54605 A39 1.78484 0.00000 0.00000 0.00000 0.00000 1.78483 A40 2.22085 0.00000 0.00000 0.00004 0.00004 2.22089 A41 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A42 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A43 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A44 1.91217 0.00000 0.00000 0.00004 0.00004 1.91220 A45 1.91798 -0.00001 0.00000 -0.00003 -0.00003 1.91795 A46 1.91223 0.00000 0.00000 -0.00002 -0.00002 1.91220 A47 1.91793 0.00001 0.00000 0.00002 0.00002 1.91795 A48 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A49 1.84719 0.00001 0.00000 0.00002 0.00002 1.84721 A50 1.84725 -0.00001 0.00000 -0.00004 -0.00004 1.84721 D1 2.89293 0.00000 0.00000 0.00005 0.00005 2.89298 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D4 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D5 0.09514 0.00000 0.00000 0.00006 0.00006 0.09520 D6 2.81022 0.00000 0.00000 -0.00004 -0.00004 2.81018 D7 -1.73972 0.00000 0.00000 0.00003 0.00003 -1.73970 D8 2.98719 0.00000 0.00000 0.00005 0.00005 2.98724 D9 -0.58091 0.00000 0.00000 -0.00005 -0.00005 -0.58096 D10 1.15233 0.00000 0.00000 0.00002 0.00002 1.15234 D11 -2.98726 0.00000 0.00000 0.00002 0.00002 -2.98724 D12 0.58103 0.00000 0.00000 -0.00007 -0.00007 0.58096 D13 -1.15235 0.00000 0.00000 0.00000 0.00000 -1.15234 D14 -0.09528 0.00000 0.00000 0.00007 0.00007 -0.09520 D15 -2.81017 0.00000 0.00000 -0.00001 -0.00001 -2.81018 D16 1.73964 0.00000 0.00000 0.00006 0.00006 1.73970 D17 0.55041 0.00000 0.00000 0.00006 0.00006 0.55047 D18 2.72534 0.00000 0.00000 0.00008 0.00008 2.72542 D19 -1.55818 0.00000 0.00000 0.00009 0.00009 -1.55809 D20 -3.00531 0.00000 0.00000 -0.00003 -0.00003 -3.00534 D21 -0.83038 0.00000 0.00000 -0.00001 -0.00001 -0.83039 D22 1.16929 0.00000 0.00000 -0.00001 -0.00001 1.16928 D23 -1.21345 0.00000 0.00000 0.00003 0.00003 -1.21342 D24 0.96148 0.00000 0.00000 0.00005 0.00005 0.96153 D25 2.96114 0.00000 0.00000 0.00005 0.00005 2.96120 D26 -0.99643 0.00000 0.00000 -0.00008 -0.00008 -0.99651 D27 3.03995 0.00000 0.00000 -0.00009 -0.00009 3.03987 D28 1.00153 0.00000 0.00000 -0.00008 -0.00008 1.00145 D29 -3.11057 0.00000 0.00000 -0.00009 -0.00009 -3.11066 D30 0.92581 0.00000 0.00000 -0.00009 -0.00009 0.92572 D31 -1.11262 0.00000 0.00000 -0.00008 -0.00008 -1.11270 D32 1.12715 0.00000 0.00000 -0.00009 -0.00009 1.12706 D33 -1.11965 0.00000 0.00000 -0.00010 -0.00010 -1.11975 D34 3.12510 0.00000 0.00000 -0.00009 -0.00009 3.12502 D35 -0.55056 0.00000 0.00000 0.00008 0.00008 -0.55048 D36 1.55801 0.00000 0.00000 0.00008 0.00008 1.55809 D37 -2.72552 0.00000 0.00000 0.00010 0.00010 -2.72543 D38 3.00533 0.00000 0.00000 0.00001 0.00001 3.00534 D39 -1.16929 0.00000 0.00000 0.00000 0.00000 -1.16928 D40 0.83037 0.00000 0.00000 0.00002 0.00002 0.83039 D41 1.21341 0.00000 0.00000 0.00001 0.00001 1.21342 D42 -2.96121 0.00000 0.00000 0.00001 0.00001 -2.96120 D43 -0.96155 0.00000 0.00000 0.00002 0.00002 -0.96153 D44 0.99658 0.00000 0.00000 -0.00007 -0.00007 0.99651 D45 -3.03980 0.00000 0.00000 -0.00006 -0.00006 -3.03987 D46 -1.00139 0.00000 0.00000 -0.00006 -0.00006 -1.00145 D47 3.11075 0.00000 0.00000 -0.00009 -0.00009 3.11066 D48 -0.92564 0.00000 0.00000 -0.00008 -0.00008 -0.92572 D49 1.11277 0.00000 0.00000 -0.00008 -0.00008 1.11270 D50 -1.12699 0.00000 0.00000 -0.00007 -0.00007 -1.12706 D51 1.11981 0.00000 0.00000 -0.00006 -0.00006 1.11975 D52 -3.12496 0.00000 0.00000 -0.00006 -0.00006 -3.12502 D53 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D54 -2.09723 0.00000 0.00000 -0.00008 -0.00008 -2.09732 D55 2.16740 0.00000 0.00000 -0.00008 -0.00008 2.16732 D56 -2.16722 0.00000 0.00000 -0.00009 -0.00009 -2.16732 D57 2.01866 0.00000 0.00000 -0.00011 -0.00011 2.01855 D58 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D59 2.09742 0.00000 0.00000 -0.00010 -0.00010 2.09732 D60 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D61 -2.01844 0.00000 0.00000 -0.00011 -0.00011 -2.01855 D62 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D63 -1.77303 0.00000 0.00000 0.00018 0.00018 -1.77285 D64 1.91789 0.00000 0.00000 0.00005 0.00005 1.91794 D65 1.77266 0.00000 0.00000 0.00019 0.00019 1.77285 D66 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D67 -2.59256 0.00000 0.00000 0.00016 0.00016 -2.59239 D68 -1.91798 0.00000 0.00000 0.00004 0.00004 -1.91794 D69 2.59225 0.00000 0.00000 0.00015 0.00015 2.59239 D70 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D71 -2.16051 0.00000 0.00000 -0.00014 -0.00014 -2.16065 D72 -0.18709 0.00000 0.00000 -0.00008 -0.00008 -0.18717 D73 2.47195 0.00000 0.00000 -0.00021 -0.00021 2.47174 D74 2.16064 0.00000 0.00000 0.00001 0.00001 2.16065 D75 0.18710 0.00000 0.00000 0.00006 0.00006 0.18717 D76 -2.47169 0.00000 0.00000 -0.00005 -0.00005 -2.47174 D77 -0.30132 0.00000 0.00000 -0.00012 -0.00012 -0.30144 D78 -2.37593 0.00000 0.00000 -0.00010 -0.00010 -2.37604 D79 1.78336 0.00000 0.00000 -0.00011 -0.00011 1.78325 D80 0.30132 0.00000 0.00000 0.00012 0.00012 0.30144 D81 2.37589 0.00000 0.00000 0.00015 0.00015 2.37604 D82 -1.78340 0.00000 0.00000 0.00015 0.00015 -1.78325 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-3.909616D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R4 R(3,6) 1.3828 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0889 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R8 R(4,15) 2.3011 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0889 -DE/DX = 0.0 ! ! R10 R(6,10) 1.5146 -DE/DX = 0.0 ! ! R11 R(6,16) 2.301 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5577 -DE/DX = 0.0 ! ! R13 R(9,13) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,14) 1.0987 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0987 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,21) 1.3928 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0814 -DE/DX = 0.0 ! ! R21 R(16,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4206 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(19,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7618 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.1305 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.542 -DE/DX = 0.0 ! ! A4 A(1,3,6) 118.54 -DE/DX = 0.0 ! ! A5 A(1,3,8) 119.7621 -DE/DX = 0.0 ! ! A6 A(6,3,8) 120.1314 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.0008 -DE/DX = 0.0 ! ! A8 A(1,4,9) 120.67 -DE/DX = 0.0 ! ! A9 A(1,4,15) 97.3163 -DE/DX = 0.0 ! ! A10 A(5,4,9) 115.9493 -DE/DX = 0.0 ! ! A11 A(5,4,15) 99.4788 -DE/DX = 0.0 ! ! A12 A(9,4,15) 94.1872 -DE/DX = 0.0 ! ! A13 A(3,6,7) 119.0009 -DE/DX = 0.0 ! ! A14 A(3,6,10) 120.6681 -DE/DX = 0.0 ! ! A15 A(3,6,16) 97.3187 -DE/DX = 0.0 ! ! A16 A(7,6,10) 115.9472 -DE/DX = 0.0 ! ! A17 A(7,6,16) 99.4799 -DE/DX = 0.0 ! ! A18 A(10,6,16) 94.1929 -DE/DX = 0.0 ! ! A19 A(4,9,10) 112.8247 -DE/DX = 0.0 ! ! A20 A(4,9,13) 110.1642 -DE/DX = 0.0 ! ! A21 A(4,9,14) 108.0593 -DE/DX = 0.0 ! ! A22 A(10,9,13) 110.9628 -DE/DX = 0.0 ! ! A23 A(10,9,14) 109.185 -DE/DX = 0.0 ! ! A24 A(13,9,14) 105.3231 -DE/DX = 0.0 ! ! A25 A(6,10,9) 112.8256 -DE/DX = 0.0 ! ! A26 A(6,10,11) 108.0573 -DE/DX = 0.0 ! ! A27 A(6,10,12) 110.1647 -DE/DX = 0.0 ! ! A28 A(9,10,11) 109.1845 -DE/DX = 0.0 ! ! A29 A(9,10,12) 110.9633 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3235 -DE/DX = 0.0 ! ! A31 A(4,15,16) 107.0475 -DE/DX = 0.0 ! ! A32 A(4,15,18) 88.5788 -DE/DX = 0.0 ! ! A33 A(4,15,21) 102.2624 -DE/DX = 0.0 ! ! A34 A(16,15,18) 127.249 -DE/DX = 0.0 ! ! A35 A(16,15,21) 108.9523 -DE/DX = 0.0 ! ! A36 A(18,15,21) 116.463 -DE/DX = 0.0 ! ! A37 A(6,16,15) 107.0529 -DE/DX = 0.0 ! ! A38 A(6,16,17) 88.5858 -DE/DX = 0.0 ! ! A39 A(6,16,20) 102.2636 -DE/DX = 0.0 ! ! A40 A(15,16,17) 127.2451 -DE/DX = 0.0 ! ! A41 A(15,16,20) 108.951 -DE/DX = 0.0 ! ! A42 A(17,16,20) 116.4606 -DE/DX = 0.0 ! ! A43 A(20,19,21) 107.2928 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.559 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.8921 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.5625 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.8891 -DE/DX = 0.0 ! ! A48 A(22,19,23) 110.5834 -DE/DX = 0.0 ! ! A49 A(16,20,19) 105.8365 -DE/DX = 0.0 ! ! A50 A(15,21,19) 105.8395 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) 165.753 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 0.0004 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) -0.0032 -DE/DX = 0.0 ! ! D4 D(4,1,3,8) -165.7558 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 5.4513 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 161.014 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -99.6787 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) 171.1534 -DE/DX = 0.0 ! ! D9 D(3,1,4,9) -33.2838 -DE/DX = 0.0 ! ! D10 D(3,1,4,15) 66.0235 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -171.1573 -DE/DX = 0.0 ! ! D12 D(1,3,6,10) 33.2907 -DE/DX = 0.0 ! ! D13 D(1,3,6,16) -66.0245 -DE/DX = 0.0 ! ! D14 D(8,3,6,7) -5.4589 -DE/DX = 0.0 ! ! D15 D(8,3,6,10) -161.0109 -DE/DX = 0.0 ! ! D16 D(8,3,6,16) 99.6739 -DE/DX = 0.0 ! ! D17 D(1,4,9,10) 31.5363 -DE/DX = 0.0 ! ! D18 D(1,4,9,13) 156.1508 -DE/DX = 0.0 ! ! D19 D(1,4,9,14) -89.277 -DE/DX = 0.0 ! ! D20 D(5,4,9,10) -172.1915 -DE/DX = 0.0 ! ! D21 D(5,4,9,13) -47.5771 -DE/DX = 0.0 ! ! D22 D(5,4,9,14) 66.9952 -DE/DX = 0.0 ! ! D23 D(15,4,9,10) -69.5257 -DE/DX = 0.0 ! ! D24 D(15,4,9,13) 55.0888 -DE/DX = 0.0 ! ! D25 D(15,4,9,14) 169.661 -DE/DX = 0.0 ! ! D26 D(1,4,15,16) -57.0911 -DE/DX = 0.0 ! ! D27 D(1,4,15,18) 174.1765 -DE/DX = 0.0 ! ! D28 D(1,4,15,21) 57.3832 -DE/DX = 0.0 ! ! D29 D(5,4,15,16) -178.2226 -DE/DX = 0.0 ! ! D30 D(5,4,15,18) 53.045 -DE/DX = 0.0 ! ! D31 D(5,4,15,21) -63.7483 -DE/DX = 0.0 ! ! D32 D(9,4,15,16) 64.5809 -DE/DX = 0.0 ! ! D33 D(9,4,15,18) -64.1515 -DE/DX = 0.0 ! ! D34 D(9,4,15,21) 179.0553 -DE/DX = 0.0 ! ! D35 D(3,6,10,9) -31.5448 -DE/DX = 0.0 ! ! D36 D(3,6,10,11) 89.2672 -DE/DX = 0.0 ! ! D37 D(3,6,10,12) -156.161 -DE/DX = 0.0 ! ! D38 D(7,6,10,9) 172.1929 -DE/DX = 0.0 ! ! D39 D(7,6,10,11) -66.9951 -DE/DX = 0.0 ! ! D40 D(7,6,10,12) 47.5768 -DE/DX = 0.0 ! ! D41 D(16,6,10,9) 69.5232 -DE/DX = 0.0 ! ! D42 D(16,6,10,11) -169.6648 -DE/DX = 0.0 ! ! D43 D(16,6,10,12) -55.0929 -DE/DX = 0.0 ! ! D44 D(3,6,16,15) 57.1001 -DE/DX = 0.0 ! ! D45 D(3,6,16,17) -174.1679 -DE/DX = 0.0 ! ! D46 D(3,6,16,20) -57.3754 -DE/DX = 0.0 ! ! D47 D(7,6,16,15) 178.2327 -DE/DX = 0.0 ! ! D48 D(7,6,16,17) -53.0353 -DE/DX = 0.0 ! ! D49 D(7,6,16,20) 63.7572 -DE/DX = 0.0 ! ! D50 D(10,6,16,15) -64.5715 -DE/DX = 0.0 ! ! D51 D(10,6,16,17) 64.1605 -DE/DX = 0.0 ! ! D52 D(10,6,16,20) -179.047 -DE/DX = 0.0 ! ! D53 D(4,9,10,6) 0.0042 -DE/DX = 0.0 ! ! D54 D(4,9,10,11) -120.1626 -DE/DX = 0.0 ! ! D55 D(4,9,10,12) 124.1828 -DE/DX = 0.0 ! ! D56 D(13,9,10,6) -124.1726 -DE/DX = 0.0 ! ! D57 D(13,9,10,11) 115.6606 -DE/DX = 0.0 ! ! D58 D(13,9,10,12) 0.006 -DE/DX = 0.0 ! ! D59 D(14,9,10,6) 120.1733 -DE/DX = 0.0 ! ! D60 D(14,9,10,11) 0.0064 -DE/DX = 0.0 ! ! D61 D(14,9,10,12) -115.6481 -DE/DX = 0.0 ! ! D62 D(4,15,16,6) -0.0044 -DE/DX = 0.0 ! ! D63 D(4,15,16,17) -101.5871 -DE/DX = 0.0 ! ! D64 D(4,15,16,20) 109.8868 -DE/DX = 0.0 ! ! D65 D(18,15,16,6) 101.5662 -DE/DX = 0.0 ! ! D66 D(18,15,16,17) -0.0165 -DE/DX = 0.0 ! ! D67 D(18,15,16,20) -148.5426 -DE/DX = 0.0 ! ! D68 D(21,15,16,6) -109.8924 -DE/DX = 0.0 ! ! D69 D(21,15,16,17) 148.5249 -DE/DX = 0.0 ! ! D70 D(21,15,16,20) -0.0012 -DE/DX = 0.0 ! ! D71 D(4,15,21,19) -123.7884 -DE/DX = 0.0 ! ! D72 D(16,15,21,19) -10.7192 -DE/DX = 0.0 ! ! D73 D(18,15,21,19) 141.6322 -DE/DX = 0.0 ! ! D74 D(6,16,20,19) 123.7955 -DE/DX = 0.0 ! ! D75 D(15,16,20,19) 10.7202 -DE/DX = 0.0 ! ! D76 D(17,16,20,19) -141.6172 -DE/DX = 0.0 ! ! D77 D(21,19,20,16) -17.2646 -DE/DX = 0.0 ! ! D78 D(22,19,20,16) -136.1309 -DE/DX = 0.0 ! ! D79 D(23,19,20,16) 102.1789 -DE/DX = 0.0 ! ! D80 D(20,19,21,15) 17.2642 -DE/DX = 0.0 ! ! D81 D(22,19,21,15) 136.1283 -DE/DX = 0.0 ! ! 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POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 9 minutes 59.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 13:09:43 2018.