Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5612. 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 12-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\endo (Need B3 level)\DONE\O pt Endo to TS B31g 2-2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.74902 -1.16433 -0.24432 C 2.40389 -0.00033 0.32814 H 2.23723 -0.00059 1.41328 H 3.44954 -0.00046 -0.00404 O 1.74952 1.16412 -0.24382 C 0.62227 0.69992 -0.95533 H 0.2956 1.4145 -1.68645 C 0.62223 -0.69942 -0.95586 H 0.29495 -1.41385 -1.68679 C -0.60036 -0.70408 1.45246 C -0.60009 0.70387 1.4525 C -0.99022 1.35668 0.29098 C -0.99075 -1.35673 0.29098 H -0.13904 -1.24964 2.27037 H -0.13844 1.24924 2.27035 H -0.83614 2.43018 0.18936 H -0.83663 -2.43015 0.189 C -2.08104 -0.77112 -0.57433 H -2.01831 -1.15667 -1.60872 H -3.05469 -1.13676 -0.18283 C -2.0809 0.77146 -0.57415 H -3.05438 1.13721 -0.18236 H -2.01829 1.15719 -1.60849 Add virtual bond connecting atoms C12 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C13 and C8 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4531 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0979 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.453 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4115 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0733 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3993 calculate D2E/DX2 analytically ! ! R9 R(6,12) 2.1412 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0732 calculate D2E/DX2 analytically ! ! R11 R(8,13) 2.142 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.408 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.086 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3883 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.086 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(12,21) 1.5101 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.5101 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1113 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5426 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 107.1296 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 108.7105 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 108.0678 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 106.4945 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 116.3554 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 108.7179 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 108.067 calculate D2E/DX2 analytically ! ! A8 A(2,5,6) 107.1289 calculate D2E/DX2 analytically ! ! A9 A(5,6,7) 111.5611 calculate D2E/DX2 analytically ! ! A10 A(5,6,8) 109.2128 calculate D2E/DX2 analytically ! ! A11 A(5,6,12) 101.955 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 131.7235 calculate D2E/DX2 analytically ! ! A13 A(7,6,12) 87.8841 calculate D2E/DX2 analytically ! ! A14 A(8,6,12) 107.8739 calculate D2E/DX2 analytically ! ! A15 A(1,8,6) 109.219 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 111.5637 calculate D2E/DX2 analytically ! ! A17 A(1,8,13) 101.9252 calculate D2E/DX2 analytically ! ! A18 A(6,8,9) 131.756 calculate D2E/DX2 analytically ! ! A19 A(6,8,13) 107.8581 calculate D2E/DX2 analytically ! ! A20 A(9,8,13) 87.8523 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 118.0465 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 120.1485 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 120.8887 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.0423 calculate D2E/DX2 analytically ! ! A25 A(10,11,15) 120.1507 calculate D2E/DX2 analytically ! ! A26 A(12,11,15) 120.8887 calculate D2E/DX2 analytically ! ! A27 A(6,12,11) 97.5346 calculate D2E/DX2 analytically ! ! A28 A(6,12,16) 98.1325 calculate D2E/DX2 analytically ! ! A29 A(6,12,21) 95.2551 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 120.1129 calculate D2E/DX2 analytically ! ! A31 A(11,12,21) 120.0016 calculate D2E/DX2 analytically ! ! A32 A(16,12,21) 115.5082 calculate D2E/DX2 analytically ! ! A33 A(8,13,10) 97.5259 calculate D2E/DX2 analytically ! ! A34 A(8,13,17) 98.1265 calculate D2E/DX2 analytically ! ! A35 A(8,13,18) 95.2287 calculate D2E/DX2 analytically ! ! A36 A(10,13,17) 120.1217 calculate D2E/DX2 analytically ! ! A37 A(10,13,18) 120.0072 calculate D2E/DX2 analytically ! ! A38 A(17,13,18) 115.5106 calculate D2E/DX2 analytically ! ! A39 A(13,18,19) 111.0927 calculate D2E/DX2 analytically ! ! A40 A(13,18,20) 107.6447 calculate D2E/DX2 analytically ! ! A41 A(13,18,21) 112.8093 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3402 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.4136 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 109.212 calculate D2E/DX2 analytically ! ! A45 A(12,21,18) 112.8086 calculate D2E/DX2 analytically ! ! A46 A(12,21,22) 107.6478 calculate D2E/DX2 analytically ! ! A47 A(12,21,23) 111.0888 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 109.2135 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.4115 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3429 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 108.1997 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,4) -124.6789 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) -8.7781 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,6) 5.5345 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 159.1861 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,13) -108.3909 calculate D2E/DX2 analytically ! ! D7 D(1,2,5,6) 8.7923 calculate D2E/DX2 analytically ! ! D8 D(3,2,5,6) -108.1804 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,6) 124.6937 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -159.1486 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -5.5731 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,12) 108.382 calculate D2E/DX2 analytically ! ! D13 D(5,6,8,1) 0.0242 calculate D2E/DX2 analytically ! ! D14 D(5,6,8,9) -146.3812 calculate D2E/DX2 analytically ! ! D15 D(5,6,8,13) 110.0365 calculate D2E/DX2 analytically ! ! D16 D(7,6,8,1) 146.3462 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,9) -0.0592 calculate D2E/DX2 analytically ! ! D18 D(7,6,8,13) -103.6415 calculate D2E/DX2 analytically ! ! D19 D(12,6,8,1) -110.0276 calculate D2E/DX2 analytically ! ! D20 D(12,6,8,9) 103.567 calculate D2E/DX2 analytically ! ! D21 D(12,6,8,13) -0.0153 calculate D2E/DX2 analytically ! ! D22 D(5,6,12,11) -57.6716 calculate D2E/DX2 analytically ! ! D23 D(5,6,12,16) 64.3418 calculate D2E/DX2 analytically ! ! D24 D(5,6,12,21) -178.9149 calculate D2E/DX2 analytically ! ! D25 D(7,6,12,11) -169.2686 calculate D2E/DX2 analytically ! ! D26 D(7,6,12,16) -47.2552 calculate D2E/DX2 analytically ! ! D27 D(7,6,12,21) 69.4881 calculate D2E/DX2 analytically ! ! D28 D(8,6,12,11) 57.2713 calculate D2E/DX2 analytically ! ! D29 D(8,6,12,16) 179.2847 calculate D2E/DX2 analytically ! ! D30 D(8,6,12,21) -63.972 calculate D2E/DX2 analytically ! ! D31 D(1,8,13,10) 57.6892 calculate D2E/DX2 analytically ! ! D32 D(1,8,13,17) -64.3296 calculate D2E/DX2 analytically ! ! D33 D(1,8,13,18) 178.931 calculate D2E/DX2 analytically ! ! D34 D(6,8,13,10) -57.241 calculate D2E/DX2 analytically ! ! D35 D(6,8,13,17) -179.2598 calculate D2E/DX2 analytically ! ! D36 D(6,8,13,18) 64.0008 calculate D2E/DX2 analytically ! ! D37 D(9,8,13,10) 169.2807 calculate D2E/DX2 analytically ! ! D38 D(9,8,13,17) 47.2619 calculate D2E/DX2 analytically ! ! D39 D(9,8,13,18) -69.4775 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,12) -0.0016 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,15) -169.1345 calculate D2E/DX2 analytically ! ! D42 D(14,10,11,12) 169.1423 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,15) 0.0095 calculate D2E/DX2 analytically ! ! D44 D(11,10,13,8) 65.0871 calculate D2E/DX2 analytically ! ! D45 D(11,10,13,17) 169.0621 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,18) -35.4253 calculate D2E/DX2 analytically ! ! D47 D(14,10,13,8) -103.9728 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,17) 0.0021 calculate D2E/DX2 analytically ! ! D49 D(14,10,13,18) 155.5147 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,6) -65.1113 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,16) -169.0964 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,21) 35.4363 calculate D2E/DX2 analytically ! ! D53 D(15,11,12,6) 103.9378 calculate D2E/DX2 analytically ! ! D54 D(15,11,12,16) -0.0474 calculate D2E/DX2 analytically ! ! D55 D(15,11,12,21) -155.5147 calculate D2E/DX2 analytically ! ! D56 D(6,12,21,18) 68.1099 calculate D2E/DX2 analytically ! ! D57 D(6,12,21,22) -171.3312 calculate D2E/DX2 analytically ! ! D58 D(6,12,21,23) -56.4788 calculate D2E/DX2 analytically ! ! D59 D(11,12,21,18) -33.7289 calculate D2E/DX2 analytically ! ! D60 D(11,12,21,22) 86.8301 calculate D2E/DX2 analytically ! ! D61 D(11,12,21,23) -158.3175 calculate D2E/DX2 analytically ! ! D62 D(16,12,21,18) 169.7223 calculate D2E/DX2 analytically ! ! D63 D(16,12,21,22) -69.7188 calculate D2E/DX2 analytically ! ! D64 D(16,12,21,23) 45.1336 calculate D2E/DX2 analytically ! ! D65 D(8,13,18,19) 56.4816 calculate D2E/DX2 analytically ! ! D66 D(8,13,18,20) 171.3311 calculate D2E/DX2 analytically ! ! D67 D(8,13,18,21) -68.1135 calculate D2E/DX2 analytically ! ! D68 D(10,13,18,19) 158.2952 calculate D2E/DX2 analytically ! ! D69 D(10,13,18,20) -86.8553 calculate D2E/DX2 analytically ! ! D70 D(10,13,18,21) 33.7001 calculate D2E/DX2 analytically ! ! D71 D(17,13,18,19) -45.1112 calculate D2E/DX2 analytically ! ! D72 D(17,13,18,20) 69.7383 calculate D2E/DX2 analytically ! ! D73 D(17,13,18,21) -169.7063 calculate D2E/DX2 analytically ! ! D74 D(13,18,21,12) 0.0176 calculate D2E/DX2 analytically ! ! D75 D(13,18,21,22) -119.6416 calculate D2E/DX2 analytically ! ! D76 D(13,18,21,23) 124.9758 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,12) -124.9481 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 115.3928 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) 0.0101 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,12) 119.6723 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 0.0131 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -115.3695 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 8 0 1.749023 -1.164332 -0.244315 2 6 0 2.403889 -0.000325 0.328143 3 1 0 2.237233 -0.000593 1.413282 4 1 0 3.449538 -0.000458 -0.004040 5 8 0 1.749518 1.164119 -0.243824 6 6 0 0.622272 0.699920 -0.955325 7 1 0 0.295602 1.414501 -1.686454 8 6 0 0.622232 -0.699420 -0.955857 9 1 0 0.294946 -1.413850 -1.686790 10 6 0 -0.600359 -0.704079 1.452457 11 6 0 -0.600088 0.703873 1.452501 12 6 0 -0.990218 1.356676 0.290979 13 6 0 -0.990747 -1.356730 0.290983 14 1 0 -0.139037 -1.249639 2.270372 15 1 0 -0.138435 1.249236 2.270349 16 1 0 -0.836140 2.430181 0.189361 17 1 0 -0.836625 -2.430151 0.188996 18 6 0 -2.081037 -0.771120 -0.574325 19 1 0 -2.018306 -1.156669 -1.608723 20 1 0 -3.054685 -1.136763 -0.182833 21 6 0 -2.080903 0.771458 -0.574150 22 1 0 -3.054379 1.137205 -0.182360 23 1 0 -2.018287 1.157194 -1.608489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.453090 0.000000 3 H 2.083330 1.097862 0.000000 4 H 2.074629 1.097145 1.865070 0.000000 5 O 2.328451 1.453024 2.083368 2.074561 0.000000 6 C 2.291405 2.304733 2.951121 3.064132 1.411523 7 H 3.292807 3.241174 3.921834 3.844469 2.063430 8 C 1.411415 2.304711 2.951170 3.064011 2.291406 9 H 2.063331 3.241242 3.921762 3.844577 3.293001 10 C 2.934359 3.284031 2.923757 4.360978 3.448109 11 C 3.447854 3.283893 2.923731 4.360856 2.934279 12 C 3.761045 3.655516 3.676708 4.651912 2.798079 13 C 2.798196 3.655786 3.676754 4.652165 3.761615 14 H 3.145743 3.435042 2.818045 4.428462 3.964095 15 H 3.963754 3.434673 2.817878 4.428107 3.145263 16 H 4.448783 4.052704 4.105151 4.930765 2.911390 17 H 2.911294 4.052696 4.104903 4.930706 4.449072 18 C 3.864309 4.639303 4.815781 5.613057 4.304362 19 H 4.006799 4.964312 5.345899 5.814564 4.630929 20 H 4.804181 5.598984 5.642948 6.605155 5.327114 21 C 4.303999 4.639304 4.815833 5.613079 3.864637 22 H 5.326686 5.598864 5.642855 6.605075 4.804366 23 H 4.630667 4.964477 5.346122 5.814768 4.007332 6 7 8 9 10 6 C 0.000000 7 H 1.073261 0.000000 8 C 1.399340 2.260337 0.000000 9 H 2.260577 2.828351 1.073215 0.000000 10 C 3.043592 3.891515 2.700875 3.340691 0.000000 11 C 2.700334 3.340702 3.043597 3.891142 1.407952 12 C 2.141197 2.359432 2.895190 3.638548 2.397443 13 C 2.895673 3.639323 2.142048 2.359630 1.388300 14 H 3.845191 4.789888 3.360182 3.984274 1.086020 15 H 3.359374 3.983967 3.845033 4.789446 2.167432 16 H 2.535956 2.414773 3.637688 4.424463 3.387416 17 H 3.638021 4.424997 2.536608 2.414931 2.152087 18 C 3.101129 3.414994 2.731002 2.701106 2.510926 19 H 3.293403 3.459932 2.758215 2.328813 3.403856 20 H 4.182124 4.471493 3.782665 3.682213 2.980789 21 C 2.730855 2.701574 3.100987 3.414410 2.911418 22 H 3.782388 3.682603 4.181980 4.470925 3.476373 23 H 2.758310 2.329457 3.293218 3.459400 3.852823 11 12 13 14 15 11 C 0.000000 12 C 1.388339 0.000000 13 C 2.397462 2.713406 0.000000 14 H 2.167416 3.381624 2.157512 0.000000 15 H 1.086011 2.157541 3.381625 2.498875 0.000000 16 H 2.152065 1.089256 3.791428 4.284581 2.492375 17 H 3.387403 3.791312 1.089214 2.492461 4.284552 18 C 2.911501 2.542863 1.510109 3.477448 3.993459 19 H 3.852798 3.314021 2.169052 4.311342 4.936547 20 H 3.476680 3.271660 2.129020 3.812081 4.496177 21 C 2.510915 1.510140 2.542849 3.993367 3.477446 22 H 2.980619 2.129079 3.271443 4.495791 3.811963 23 H 3.403887 2.169031 3.314158 4.936597 4.311345 16 17 18 19 20 16 H 0.000000 17 H 4.860332 0.000000 18 C 3.518709 2.209888 0.000000 19 H 4.182836 2.499984 1.105695 0.000000 20 H 4.217056 2.594398 1.111284 1.762850 0.000000 21 C 2.209920 3.518653 1.542578 2.189049 2.177771 22 H 2.594330 4.216914 2.177782 2.893064 2.273968 23 H 2.500046 4.182860 2.189024 2.313863 2.892897 21 22 23 21 C 0.000000 22 H 1.111272 0.000000 23 H 1.105699 1.762876 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 8 0 1.749023 -1.164332 -0.244315 2 6 0 2.403889 -0.000326 0.328143 3 1 0 2.237233 -0.000594 1.413282 4 1 0 3.449538 -0.000459 -0.004040 5 8 0 1.749518 1.164119 -0.243824 6 6 0 0.622272 0.699920 -0.955325 7 1 0 0.295602 1.414501 -1.686454 8 6 0 0.622232 -0.699420 -0.955857 9 1 0 0.294946 -1.413850 -1.686790 10 6 0 -0.600359 -0.704079 1.452457 11 6 0 -0.600088 0.703873 1.452501 12 6 0 -0.990218 1.356676 0.290979 13 6 0 -0.990747 -1.356730 0.290983 14 1 0 -0.139037 -1.249639 2.270372 15 1 0 -0.138435 1.249236 2.270349 16 1 0 -0.836139 2.430181 0.189361 17 1 0 -0.836626 -2.430151 0.188996 18 6 0 -2.081037 -0.771120 -0.574325 19 1 0 -2.018306 -1.156669 -1.608723 20 1 0 -3.054685 -1.136762 -0.182833 21 6 0 -2.080903 0.771458 -0.574150 22 1 0 -3.054379 1.137206 -0.182360 23 1 0 -2.018287 1.157194 -1.608489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534303 1.0815141 0.9943400 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6186228376 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) = -500.485144726 A.U. after 15 cycles NFock= 15 Conv=0.35D-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= 1.08D-01 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-02 1.93D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.68D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.70D-07 7.42D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-09 3.40D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.87D-13 1.11D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.31D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 385 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 -- -19.16389 -19.16389 -10.28644 -10.24267 -10.24214 Alpha occ. eigenvalues -- -10.18716 -10.18713 -10.18684 -10.18668 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08229 -0.99337 -0.83721 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73396 -0.63859 -0.60825 -0.60506 Alpha occ. eigenvalues -- -0.58894 -0.52806 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45585 -0.44309 -0.42536 -0.41045 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38373 -0.36045 -0.35578 -0.34229 Alpha occ. eigenvalues -- -0.33181 -0.32312 -0.31942 -0.27336 -0.19889 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00596 0.01909 0.07807 0.10109 0.10700 Alpha virt. eigenvalues -- 0.11332 0.12972 0.13652 0.14147 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17114 0.17749 0.18606 0.19401 Alpha virt. eigenvalues -- 0.20104 0.20491 0.24267 0.24354 0.24618 Alpha virt. eigenvalues -- 0.30901 0.31326 0.32777 0.36080 0.43471 Alpha virt. eigenvalues -- 0.46753 0.47747 0.49766 0.50622 0.52495 Alpha virt. eigenvalues -- 0.53580 0.53751 0.56730 0.56853 0.57741 Alpha virt. eigenvalues -- 0.58342 0.60444 0.64140 0.65226 0.65945 Alpha virt. eigenvalues -- 0.68823 0.70225 0.72660 0.74489 0.77441 Alpha virt. eigenvalues -- 0.77597 0.80107 0.81622 0.83726 0.83796 Alpha virt. eigenvalues -- 0.84859 0.84878 0.86325 0.86489 0.88057 Alpha virt. eigenvalues -- 0.88424 0.89237 0.89328 0.90779 0.93823 Alpha virt. eigenvalues -- 0.94484 0.95440 0.96255 0.98260 1.02985 Alpha virt. eigenvalues -- 1.06451 1.08632 1.12201 1.14508 1.14728 Alpha virt. eigenvalues -- 1.19648 1.22464 1.23185 1.24550 1.29728 Alpha virt. eigenvalues -- 1.34483 1.37467 1.43135 1.44017 1.46370 Alpha virt. eigenvalues -- 1.47640 1.48055 1.54398 1.58075 1.63314 Alpha virt. eigenvalues -- 1.65300 1.65731 1.71044 1.72680 1.75634 Alpha virt. eigenvalues -- 1.76377 1.78708 1.85421 1.86713 1.89049 Alpha virt. eigenvalues -- 1.90430 1.93705 1.97124 1.98514 1.99440 Alpha virt. eigenvalues -- 2.01710 2.02779 2.02913 2.07058 2.09503 Alpha virt. eigenvalues -- 2.12028 2.15204 2.17244 2.19874 2.24165 Alpha virt. eigenvalues -- 2.24900 2.28818 2.29760 2.31934 2.32809 Alpha virt. eigenvalues -- 2.36722 2.40699 2.41056 2.44809 2.45849 Alpha virt. eigenvalues -- 2.46219 2.51512 2.54845 2.59470 2.63289 Alpha virt. eigenvalues -- 2.65856 2.68554 2.69544 2.70089 2.73515 Alpha virt. eigenvalues -- 2.75546 2.83975 2.85324 2.86965 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13299 4.01598 4.11857 4.15143 Alpha virt. eigenvalues -- 4.24727 4.28720 4.39008 4.42135 4.46475 Alpha virt. eigenvalues -- 4.52194 4.64581 4.89261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.234612 0.250619 -0.044676 -0.037519 -0.040887 -0.036317 2 C 0.250619 4.669297 0.361527 0.355664 0.250662 -0.053352 3 H -0.044676 0.361527 0.626131 -0.059677 -0.044667 0.003739 4 H -0.037519 0.355664 -0.059677 0.620039 -0.037534 0.004164 5 O -0.040887 0.250662 -0.044667 -0.037534 8.234613 0.226625 6 C -0.036317 -0.053352 0.003739 0.004164 0.226625 4.932149 7 H 0.002058 0.005552 -0.000345 0.000066 -0.034817 0.367972 8 C 0.226617 -0.053331 0.003752 0.004152 -0.036308 0.471313 9 H -0.034816 0.005553 -0.000345 0.000066 0.002058 -0.040675 10 C 0.003104 -0.000118 -0.000761 0.000462 0.002944 -0.036069 11 C 0.002960 -0.000114 -0.000769 0.000463 0.003106 -0.021776 12 C -0.000169 0.000362 0.001407 -0.000134 -0.032979 0.159327 13 C -0.032981 0.000364 0.001404 -0.000134 -0.000165 -0.012662 14 H 0.000091 -0.000235 0.001129 -0.000005 -0.000046 0.000525 15 H -0.000046 -0.000235 0.001127 -0.000005 0.000096 0.000657 16 H -0.000020 -0.000118 -0.000006 0.000001 0.001665 -0.014499 17 H 0.001669 -0.000118 -0.000006 0.000001 -0.000020 0.001637 18 C 0.000865 -0.000034 -0.000039 0.000005 0.000256 -0.012980 19 H 0.000187 -0.000011 -0.000003 0.000000 -0.000005 0.000641 20 H -0.000042 0.000001 0.000002 0.000000 -0.000001 0.000494 21 C 0.000257 -0.000034 -0.000039 0.000005 0.000867 -0.025209 22 H -0.000001 0.000001 0.000002 0.000000 -0.000042 0.002913 23 H -0.000005 -0.000011 -0.000003 0.000000 0.000186 -0.006427 7 8 9 10 11 12 1 O 0.002058 0.226617 -0.034816 0.003104 0.002960 -0.000169 2 C 0.005552 -0.053331 0.005553 -0.000118 -0.000114 0.000362 3 H -0.000345 0.003752 -0.000345 -0.000761 -0.000769 0.001407 4 H 0.000066 0.004152 0.000066 0.000462 0.000463 -0.000134 5 O -0.034817 -0.036308 0.002058 0.002944 0.003106 -0.032979 6 C 0.367972 0.471313 -0.040675 -0.036069 -0.021776 0.159327 7 H 0.562751 -0.040668 -0.001623 0.001386 0.000177 -0.034875 8 C -0.040668 4.932070 0.367985 -0.021701 -0.036134 -0.012679 9 H -0.001623 0.367985 0.562680 0.000169 0.001388 0.002270 10 C 0.001386 -0.021701 0.000169 4.882500 0.551519 -0.040458 11 C 0.000177 -0.036134 0.001388 0.551519 4.882764 0.527780 12 C -0.034875 -0.012679 0.002270 -0.040458 0.527780 5.034290 13 C 0.002269 0.159227 -0.034831 0.527912 -0.040470 -0.023535 14 H 0.000013 0.000660 -0.000176 0.368949 -0.050674 0.005938 15 H -0.000176 0.000524 0.000013 -0.050660 0.368957 -0.050525 16 H -0.000549 0.001641 -0.000062 0.006846 -0.036895 0.361991 17 H -0.000062 -0.014481 -0.000542 -0.036895 0.006847 0.000277 18 C 0.000140 -0.025144 -0.002555 -0.024951 -0.029305 -0.038487 19 H -0.000586 -0.006442 0.008635 0.004050 0.000771 0.002017 20 H 0.000025 0.002912 -0.000344 -0.006285 0.002365 0.002075 21 C -0.002549 -0.013000 0.000143 -0.029299 -0.024935 0.365825 22 H -0.000343 0.000493 0.000025 0.002367 -0.006286 -0.033007 23 H 0.008629 0.000643 -0.000587 0.000771 0.004052 -0.039170 13 14 15 16 17 18 1 O -0.032981 0.000091 -0.000046 -0.000020 0.001669 0.000865 2 C 0.000364 -0.000235 -0.000235 -0.000118 -0.000118 -0.000034 3 H 0.001404 0.001129 0.001127 -0.000006 -0.000006 -0.000039 4 H -0.000134 -0.000005 -0.000005 0.000001 0.000001 0.000005 5 O -0.000165 -0.000046 0.000096 0.001665 -0.000020 0.000256 6 C -0.012662 0.000525 0.000657 -0.014499 0.001637 -0.012980 7 H 0.002269 0.000013 -0.000176 -0.000549 -0.000062 0.000140 8 C 0.159227 0.000660 0.000524 0.001641 -0.014481 -0.025144 9 H -0.034831 -0.000176 0.000013 -0.000062 -0.000542 -0.002555 10 C 0.527912 0.368949 -0.050660 0.006846 -0.036895 -0.024951 11 C -0.040470 -0.050674 0.368957 -0.036895 0.006847 -0.029305 12 C -0.023535 0.005938 -0.050525 0.361991 0.000277 -0.038487 13 C 5.034146 -0.050530 0.005936 0.000279 0.361996 0.365921 14 H -0.050530 0.612732 -0.007234 -0.000140 -0.007367 0.005177 15 H 0.005936 -0.007234 0.612695 -0.007366 -0.000140 -0.000131 16 H 0.000279 -0.000140 -0.007366 0.607331 -0.000003 0.005491 17 H 0.361996 -0.007367 -0.000140 -0.000003 0.607324 -0.051161 18 C 0.365921 0.005177 -0.000131 0.005491 -0.051161 5.085987 19 H -0.039169 -0.000175 0.000015 -0.000179 -0.001364 0.359032 20 H -0.033035 -0.000024 0.000005 -0.000119 -0.000900 0.363273 21 C -0.038513 -0.000132 0.005176 -0.051150 0.005492 0.334399 22 H 0.002069 0.000006 -0.000024 -0.000900 -0.000119 -0.035417 23 H 0.002021 0.000015 -0.000175 -0.001364 -0.000179 -0.030692 19 20 21 22 23 1 O 0.000187 -0.000042 0.000257 -0.000001 -0.000005 2 C -0.000011 0.000001 -0.000034 0.000001 -0.000011 3 H -0.000003 0.000002 -0.000039 0.000002 -0.000003 4 H 0.000000 0.000000 0.000005 0.000000 0.000000 5 O -0.000005 -0.000001 0.000867 -0.000042 0.000186 6 C 0.000641 0.000494 -0.025209 0.002913 -0.006427 7 H -0.000586 0.000025 -0.002549 -0.000343 0.008629 8 C -0.006442 0.002912 -0.013000 0.000493 0.000643 9 H 0.008635 -0.000344 0.000143 0.000025 -0.000587 10 C 0.004050 -0.006285 -0.029299 0.002367 0.000771 11 C 0.000771 0.002365 -0.024935 -0.006286 0.004052 12 C 0.002017 0.002075 0.365825 -0.033007 -0.039170 13 C -0.039169 -0.033035 -0.038513 0.002069 0.002021 14 H -0.000175 -0.000024 -0.000132 0.000006 0.000015 15 H 0.000015 0.000005 0.005176 -0.000024 -0.000175 16 H -0.000179 -0.000119 -0.051150 -0.000900 -0.001364 17 H -0.001364 -0.000900 0.005492 -0.000119 -0.000179 18 C 0.359032 0.363273 0.334399 -0.035417 -0.030692 19 H 0.627280 -0.042690 -0.030684 0.004904 -0.012258 20 H -0.042690 0.608968 -0.035437 -0.011022 0.004905 21 C -0.030684 -0.035437 5.086126 0.363272 0.359023 22 H 0.004904 -0.011022 0.363272 0.608888 -0.042671 23 H -0.012258 0.004905 0.359023 -0.042671 0.627261 Mulliken charges: 1 1 O -0.495560 2 C 0.208109 3 H 0.151114 4 H 0.149919 5 O -0.495610 6 C 0.087810 7 H 0.165554 8 C 0.087897 9 H 0.165571 10 C -0.105782 11 C -0.105790 12 C -0.157541 13 C -0.157521 14 H 0.121502 15 H 0.121514 16 H 0.128125 17 H 0.128114 18 C -0.269650 19 H 0.126032 20 H 0.144871 21 C -0.269606 22 H 0.144893 23 H 0.126035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.495560 2 C 0.509142 5 O -0.495610 6 C 0.253364 8 C 0.253467 10 C 0.015720 11 C 0.015724 12 C -0.029416 13 C -0.029407 18 C 0.001253 21 C 0.001322 APT charges: 1 1 O -0.332986 2 C -0.524112 3 H 0.304339 4 H 0.634459 5 O -0.333032 6 C -0.353955 7 H 0.483291 8 C -0.353705 9 H 0.483222 10 C -0.497548 11 C -0.497504 12 C -0.482241 13 C -0.482049 14 H 0.489311 15 H 0.489266 16 H 0.466676 17 H 0.466607 18 C -0.945929 19 H 0.407706 20 H 0.558150 21 C -0.945872 22 H 0.558189 23 H 0.407718 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.332986 2 C 0.414686 5 O -0.333032 6 C 0.129336 8 C 0.129517 10 C -0.008237 11 C -0.008238 12 C -0.015565 13 C -0.015442 18 C 0.019927 21 C 0.020035 Electronic spatial extent (au): = 1410.8328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4391 Y= 0.0001 Z= -0.6637 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6261 YY= -66.2816 ZZ= -62.7802 XY= -0.0020 XZ= 3.8725 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0634 YY= -1.7190 ZZ= 1.7824 XY= -0.0020 XZ= 3.8725 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3712 YYY= 0.0025 ZZZ= -3.1533 XYY= -4.3928 XXY= -0.0058 XXZ= 2.3027 XZZ= 9.7980 YZZ= -0.0026 YYZ= -2.9519 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6250 YYYY= -455.1679 ZZZZ= -374.1742 XXXY= -0.0281 XXXZ= 9.5849 YYYX= 0.0029 YYYZ= -0.0004 ZZZX= 10.5729 ZZZY= 0.0002 XXYY= -266.3606 XXZZ= -239.5755 YYZZ= -133.2955 XXYZ= -0.0018 YYXZ= 2.6167 ZZXY= 0.0027 N-N= 6.586186228376D+02 E-N=-2.482306560799D+03 KE= 4.957895170483D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.797 0.007 173.569 -16.428 0.015 165.659 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 8 0.004022475 0.018079555 -0.000450213 2 6 -0.022879849 -0.000003055 -0.021286321 3 1 0.008502009 0.000000810 -0.002826053 4 1 0.000562226 -0.000002501 0.007626992 5 8 0.003956505 -0.018074904 -0.000456006 6 6 0.004276659 0.014755341 0.020438908 7 1 0.000354786 -0.003912382 -0.011759377 8 6 0.004282544 -0.014770207 0.020519019 9 1 0.000348773 0.003917600 -0.011787996 10 6 -0.004959811 0.015341037 0.013785174 11 6 -0.004985688 -0.015342927 0.013793194 12 6 0.011048686 -0.001631106 -0.018344550 13 6 0.011030428 0.001666650 -0.018365083 14 1 0.001489222 -0.000383902 -0.000145519 15 1 0.001478985 0.000383403 -0.000137340 16 1 -0.001642519 0.000131364 0.003591287 17 1 -0.001643840 -0.000158686 0.003600077 18 6 -0.014060769 -0.008912916 -0.000105007 19 1 0.000761954 -0.000226819 0.004958205 20 1 0.005664446 0.002523080 -0.003747607 21 6 -0.014034771 0.008913110 -0.000117636 22 1 0.005668545 -0.002518743 -0.003743378 23 1 0.000759001 0.000226198 0.004959232 ------------------------------------------------------------------- Cartesian Forces: Max 0.022879849 RMS 0.009316593 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015474292 RMS 0.003596848 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 --- -0.04162 0.00021 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02300 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05189 Eigenvalues --- 0.05195 0.05540 0.07207 0.07278 0.07505 Eigenvalues --- 0.07651 0.07883 0.08527 0.09269 0.09516 Eigenvalues --- 0.09589 0.10110 0.10658 0.10977 0.11819 Eigenvalues --- 0.11898 0.12703 0.14580 0.18655 0.19126 Eigenvalues --- 0.23562 0.25503 0.25892 0.26150 0.28652 Eigenvalues --- 0.29816 0.29994 0.30415 0.31514 0.31909 Eigenvalues --- 0.32179 0.32741 0.33971 0.35265 0.35275 Eigenvalues --- 0.35974 0.36063 0.37419 0.38792 0.39131 Eigenvalues --- 0.41554 0.41731 0.43893 Eigenvectors required to have negative eigenvalues: R9 R11 D16 D14 D10 1 0.55211 0.55172 0.18622 -0.18619 -0.14235 D5 R8 D52 D46 D55 1 0.14223 -0.13197 -0.12189 0.12185 -0.12043 RFO step: Lambda0=4.260261234D-03 Lambda=-1.19710417D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.03923220 RMS(Int)= 0.00049550 Iteration 2 RMS(Cart)= 0.00048720 RMS(Int)= 0.00016133 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74594 -0.01547 0.00000 -0.04365 -0.04345 2.70249 R2 2.66719 -0.00891 0.00000 -0.03070 -0.03078 2.63641 R3 2.07466 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R4 2.07330 -0.00177 0.00000 0.00231 0.00231 2.07561 R5 2.74582 -0.01546 0.00000 -0.04357 -0.04337 2.70245 R6 2.66739 -0.00894 0.00000 -0.03079 -0.03087 2.63652 R7 2.02817 0.00530 0.00000 0.00883 0.00883 2.03700 R8 2.64437 0.00255 0.00000 -0.02281 -0.02266 2.62171 R9 4.04628 0.00079 0.00000 0.18389 0.18401 4.23029 R10 2.02808 0.00531 0.00000 0.00888 0.00888 2.03696 R11 4.04788 0.00080 0.00000 0.18355 0.18367 4.23156 R12 2.66064 -0.01164 0.00000 0.00274 0.00245 2.66309 R13 2.62351 0.01200 0.00000 -0.00443 -0.00457 2.61894 R14 2.05228 0.00072 0.00000 0.00191 0.00191 2.05419 R15 2.62358 0.01200 0.00000 -0.00445 -0.00459 2.61899 R16 2.05226 0.00072 0.00000 0.00192 0.00192 2.05418 R17 2.05840 -0.00044 0.00000 -0.00079 -0.00079 2.05761 R18 2.85375 0.00361 0.00000 0.00559 0.00554 2.85929 R19 2.05832 -0.00041 0.00000 -0.00073 -0.00073 2.05759 R20 2.85369 0.00362 0.00000 0.00562 0.00557 2.85926 R21 2.08946 -0.00452 0.00000 -0.01016 -0.01016 2.07931 R22 2.10002 -0.00711 0.00000 -0.01741 -0.01741 2.08261 R23 2.91505 0.00338 0.00000 0.01872 0.01860 2.93365 R24 2.10000 -0.00711 0.00000 -0.01740 -0.01740 2.08260 R25 2.08947 -0.00452 0.00000 -0.01016 -0.01016 2.07931 A1 1.86976 0.00119 0.00000 -0.00281 -0.00282 1.86695 A2 1.89736 0.00171 0.00000 0.01535 0.01504 1.91240 A3 1.88614 0.00076 0.00000 0.01875 0.01836 1.90450 A4 1.85868 0.00365 0.00000 0.01216 0.01207 1.87075 A5 2.03078 -0.00764 0.00000 -0.07368 -0.07360 1.95719 A6 1.89749 0.00171 0.00000 0.01529 0.01499 1.91247 A7 1.88612 0.00076 0.00000 0.01875 0.01837 1.90449 A8 1.86975 0.00120 0.00000 -0.00278 -0.00279 1.86696 A9 1.94711 0.00302 0.00000 0.03836 0.03850 1.98561 A10 1.90612 -0.00307 0.00000 -0.00136 -0.00144 1.90469 A11 1.77945 0.00557 0.00000 0.01648 0.01640 1.79585 A12 2.29901 -0.00319 0.00000 -0.03782 -0.03791 2.26110 A13 1.53387 0.00226 0.00000 0.00101 0.00017 1.53403 A14 1.88276 -0.00061 0.00000 -0.00890 -0.00869 1.87407 A15 1.90623 -0.00307 0.00000 -0.00136 -0.00144 1.90479 A16 1.94715 0.00303 0.00000 0.03840 0.03854 1.98569 A17 1.77893 0.00559 0.00000 0.01670 0.01662 1.79555 A18 2.29958 -0.00320 0.00000 -0.03807 -0.03816 2.26141 A19 1.88248 -0.00063 0.00000 -0.00887 -0.00865 1.87383 A20 1.53331 0.00227 0.00000 0.00119 0.00035 1.53366 A21 2.06030 -0.00030 0.00000 0.00494 0.00479 2.06509 A22 2.09699 0.00014 0.00000 -0.00215 -0.00227 2.09471 A23 2.10991 -0.00011 0.00000 -0.00750 -0.00759 2.10232 A24 2.06023 -0.00030 0.00000 0.00495 0.00479 2.06501 A25 2.09703 0.00015 0.00000 -0.00218 -0.00229 2.09473 A26 2.10991 -0.00010 0.00000 -0.00749 -0.00757 2.10234 A27 1.70230 0.00254 0.00000 0.00323 0.00324 1.70554 A28 1.71273 0.00000 0.00000 0.00286 0.00305 1.71579 A29 1.66252 0.00102 0.00000 -0.01271 -0.01287 1.64964 A30 2.09637 -0.00076 0.00000 -0.00744 -0.00758 2.08878 A31 2.09442 0.00006 0.00000 0.00588 0.00603 2.10045 A32 2.01600 -0.00079 0.00000 0.00427 0.00426 2.02026 A33 1.70215 0.00254 0.00000 0.00323 0.00324 1.70539 A34 1.71263 0.00000 0.00000 0.00295 0.00314 1.71577 A35 1.66205 0.00103 0.00000 -0.01258 -0.01275 1.64931 A36 2.09652 -0.00077 0.00000 -0.00751 -0.00766 2.08886 A37 2.09452 0.00006 0.00000 0.00585 0.00600 2.10052 A38 2.01604 -0.00078 0.00000 0.00428 0.00426 2.02030 A39 1.93893 -0.00149 0.00000 -0.00833 -0.00826 1.93068 A40 1.87875 0.00170 0.00000 0.00319 0.00325 1.88201 A41 1.96889 -0.00151 0.00000 -0.00031 -0.00052 1.96838 A42 1.83853 -0.00054 0.00000 -0.00058 -0.00060 1.83793 A43 1.92708 0.00171 0.00000 0.00919 0.00918 1.93626 A44 1.90611 0.00023 0.00000 -0.00332 -0.00318 1.90292 A45 1.96888 -0.00150 0.00000 -0.00030 -0.00050 1.96838 A46 1.87881 0.00169 0.00000 0.00314 0.00319 1.88200 A47 1.93886 -0.00149 0.00000 -0.00829 -0.00821 1.93065 A48 1.90613 0.00023 0.00000 -0.00333 -0.00319 1.90294 A49 1.92704 0.00171 0.00000 0.00920 0.00919 1.93623 A50 1.83858 -0.00054 0.00000 -0.00059 -0.00062 1.83796 D1 1.88844 0.00396 0.00000 0.05220 0.05242 1.94086 D2 -2.17606 -0.00393 0.00000 -0.01695 -0.01722 -2.19328 D3 -0.15321 -0.00084 0.00000 0.02010 0.02010 -0.13310 D4 0.09660 0.00019 0.00000 -0.01337 -0.01327 0.08333 D5 2.77832 -0.00602 0.00000 -0.02760 -0.02769 2.75063 D6 -1.89178 -0.00057 0.00000 -0.01078 -0.01086 -1.90264 D7 0.15346 0.00084 0.00000 -0.02020 -0.02021 0.13324 D8 -1.88810 -0.00396 0.00000 -0.05234 -0.05256 -1.94067 D9 2.17632 0.00393 0.00000 0.01684 0.01711 2.19342 D10 -2.77767 0.00602 0.00000 0.02750 0.02758 -2.75009 D11 -0.09727 -0.00018 0.00000 0.01367 0.01357 -0.08370 D12 1.89162 0.00059 0.00000 0.01094 0.01102 1.90265 D13 0.00042 -0.00001 0.00000 -0.00019 -0.00019 0.00023 D14 -2.55483 0.00563 0.00000 -0.01375 -0.01347 -2.56830 D15 1.92050 0.00472 0.00000 0.01420 0.01414 1.93464 D16 2.55422 -0.00563 0.00000 0.01384 0.01355 2.56777 D17 -0.00103 0.00000 0.00000 0.00027 0.00027 -0.00076 D18 -1.80888 -0.00090 0.00000 0.02822 0.02788 -1.78100 D19 -1.92034 -0.00472 0.00000 -0.01430 -0.01425 -1.93460 D20 1.80759 0.00091 0.00000 -0.02786 -0.02753 1.78006 D21 -0.00027 0.00001 0.00000 0.00008 0.00008 -0.00019 D22 -1.00656 0.00051 0.00000 -0.00640 -0.00616 -1.01272 D23 1.12298 0.00035 0.00000 -0.01262 -0.01248 1.11050 D24 -3.12265 -0.00024 0.00000 -0.01036 -0.01024 -3.13289 D25 -2.95429 -0.00331 0.00000 -0.04659 -0.04654 -3.00083 D26 -0.82476 -0.00347 0.00000 -0.05281 -0.05285 -0.87761 D27 1.21280 -0.00406 0.00000 -0.05055 -0.05062 1.16218 D28 0.99957 -0.00064 0.00000 -0.00384 -0.00374 0.99584 D29 3.12911 -0.00079 0.00000 -0.01006 -0.01005 3.11906 D30 -1.11652 -0.00139 0.00000 -0.00780 -0.00781 -1.12433 D31 1.00687 -0.00051 0.00000 0.00636 0.00612 1.01299 D32 -1.12276 -0.00035 0.00000 0.01263 0.01249 -1.11027 D33 3.12294 0.00024 0.00000 0.01033 0.01020 3.13314 D34 -0.99904 0.00062 0.00000 0.00370 0.00359 -0.99545 D35 -3.12867 0.00078 0.00000 0.00998 0.00996 -3.11871 D36 1.11703 0.00137 0.00000 0.00767 0.00768 1.12470 D37 2.95451 0.00332 0.00000 0.04662 0.04657 3.00107 D38 0.82488 0.00347 0.00000 0.05289 0.05294 0.87781 D39 -1.21261 0.00406 0.00000 0.05059 0.05065 -1.16196 D40 -0.00003 -0.00001 0.00000 -0.00005 -0.00005 -0.00008 D41 -2.95195 0.00155 0.00000 0.02839 0.02851 -2.92344 D42 2.95209 -0.00155 0.00000 -0.02847 -0.02860 2.92349 D43 0.00017 0.00000 0.00000 -0.00004 -0.00004 0.00012 D44 1.13598 -0.00078 0.00000 0.00670 0.00650 1.14248 D45 2.95069 0.00061 0.00000 0.01014 0.01010 2.96079 D46 -0.61829 -0.00356 0.00000 0.01816 0.01812 -0.60016 D47 -1.81467 0.00075 0.00000 0.03473 0.03457 -1.78010 D48 0.00004 0.00214 0.00000 0.03817 0.03817 0.03821 D49 2.71424 -0.00202 0.00000 0.04619 0.04620 2.76044 D50 -1.13641 0.00079 0.00000 -0.00653 -0.00633 -1.14273 D51 -2.95129 -0.00060 0.00000 -0.00989 -0.00984 -2.96113 D52 0.61848 0.00356 0.00000 -0.01813 -0.01809 0.60039 D53 1.81406 -0.00074 0.00000 -0.03457 -0.03441 1.77965 D54 -0.00083 -0.00214 0.00000 -0.03792 -0.03792 -0.03875 D55 -2.71424 0.00202 0.00000 -0.04616 -0.04617 -2.76042 D56 1.18874 0.00060 0.00000 0.01623 0.01602 1.20477 D57 -2.99029 0.00110 0.00000 0.01400 0.01389 -2.97640 D58 -0.98574 0.00063 0.00000 0.01071 0.01063 -0.97511 D59 -0.58868 -0.00302 0.00000 0.01891 0.01883 -0.56985 D60 1.51547 -0.00252 0.00000 0.01669 0.01670 1.53217 D61 -2.76316 -0.00299 0.00000 0.01340 0.01344 -2.74973 D62 2.96221 0.00097 0.00000 0.01384 0.01372 2.97593 D63 -1.21682 0.00146 0.00000 0.01161 0.01158 -1.20524 D64 0.78773 0.00099 0.00000 0.00832 0.00832 0.79605 D65 0.98579 -0.00063 0.00000 -0.01073 -0.01065 0.97514 D66 2.99029 -0.00109 0.00000 -0.01400 -0.01389 2.97640 D67 -1.18880 -0.00060 0.00000 -0.01619 -0.01598 -1.20479 D68 2.76277 0.00299 0.00000 -0.01335 -0.01339 2.74938 D69 -1.51591 0.00252 0.00000 -0.01662 -0.01663 -1.53254 D70 0.58818 0.00302 0.00000 -0.01881 -0.01873 0.56945 D71 -0.78734 -0.00100 0.00000 -0.00851 -0.00850 -0.79584 D72 1.21716 -0.00146 0.00000 -0.01177 -0.01174 1.20542 D73 -2.96193 -0.00097 0.00000 -0.01396 -0.01384 -2.97577 D74 0.00031 0.00000 0.00000 -0.00008 -0.00008 0.00022 D75 -2.08814 -0.00132 0.00000 -0.00157 -0.00161 -2.08975 D76 2.18124 -0.00176 0.00000 -0.00411 -0.00418 2.17705 D77 -2.18076 0.00176 0.00000 0.00402 0.00409 -2.17666 D78 2.01398 0.00044 0.00000 0.00253 0.00257 2.01655 D79 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D80 2.08867 0.00132 0.00000 0.00147 0.00151 2.09018 D81 0.00023 0.00000 0.00000 -0.00002 -0.00002 0.00021 D82 -2.01358 -0.00044 0.00000 -0.00256 -0.00259 -2.01617 Item Value Threshold Converged? Maximum Force 0.015474 0.000450 NO RMS Force 0.003597 0.000300 NO Maximum Displacement 0.190545 0.001800 NO RMS Displacement 0.039189 0.001200 NO Predicted change in Energy=-3.979406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.789159 -1.151091 -0.264708 2 6 0 2.441589 -0.000327 0.278665 3 1 0 2.338065 -0.000601 1.370600 4 1 0 3.493505 -0.000394 -0.037378 5 8 0 1.789482 1.150835 -0.264190 6 6 0 0.672241 0.693860 -0.963825 7 1 0 0.320236 1.380504 -1.716524 8 6 0 0.672197 -0.693491 -0.964262 9 1 0 0.319673 -1.379887 -1.716912 10 6 0 -0.656682 -0.704718 1.485571 11 6 0 -0.656463 0.704529 1.485650 12 6 0 -1.031887 1.362048 0.324845 13 6 0 -1.032376 -1.362068 0.324787 14 1 0 -0.180154 -1.248653 2.297171 15 1 0 -0.179675 1.248239 2.297241 16 1 0 -0.880375 2.437038 0.241090 17 1 0 -0.880921 -2.437032 0.240772 18 6 0 -2.098464 -0.776023 -0.574852 19 1 0 -2.001186 -1.169158 -1.597930 20 1 0 -3.076927 -1.135296 -0.216958 21 6 0 -2.098305 0.776399 -0.574688 22 1 0 -3.076607 1.135815 -0.216516 23 1 0 -2.001119 1.169704 -1.597711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430097 0.000000 3 H 2.073441 1.096831 0.000000 4 H 2.068955 1.098367 1.821385 0.000000 5 O 2.301926 1.430073 2.073472 2.068928 0.000000 6 C 2.267183 2.270743 2.950727 3.049561 1.395186 7 H 3.267183 3.222982 3.938200 3.846563 2.078632 8 C 1.395127 2.270704 2.950728 3.049472 2.267150 9 H 2.078614 3.223049 3.938155 3.846692 3.267307 10 C 3.040536 3.398834 3.078556 4.476549 3.533901 11 C 3.533856 3.398758 3.078578 4.476467 3.040358 12 C 3.823839 3.731385 3.782459 4.739897 2.889930 13 C 2.890169 3.731608 3.782485 4.740138 3.824194 14 H 3.232791 3.536414 2.959324 4.528139 4.024622 15 H 4.024509 3.536183 2.959270 4.527889 3.232336 16 H 4.500768 4.120389 4.192402 5.014922 3.006288 17 H 3.006406 4.120442 4.192204 5.014994 4.500981 18 C 3.917969 4.684259 4.906002 5.671031 4.350336 19 H 4.018025 4.962462 5.385796 5.830348 4.640086 20 H 4.866346 5.655777 5.755868 6.670144 5.376854 21 C 4.350136 4.684245 4.906042 5.671018 3.918099 22 H 5.376611 5.655662 5.755784 6.670039 4.866346 23 H 4.639957 4.962601 5.386000 5.830494 4.018369 6 7 8 9 10 6 C 0.000000 7 H 1.077935 0.000000 8 C 1.387351 2.234106 0.000000 9 H 2.234250 2.760392 1.077912 0.000000 10 C 3.117948 3.944101 2.787064 3.415409 0.000000 11 C 2.786664 3.415377 3.117990 3.943860 1.409246 12 C 2.238571 2.448625 2.964952 3.676098 2.399914 13 C 2.965313 3.676712 2.239243 2.448854 1.385884 14 H 3.890249 4.824169 3.416381 4.047211 1.087032 15 H 3.415794 4.046939 3.890168 4.823880 2.168037 16 H 2.626995 2.527841 3.696426 4.454526 3.386650 17 H 3.696735 4.455038 2.627587 2.528143 2.144929 18 C 3.160485 3.435715 2.799109 2.741594 2.515783 19 H 3.319659 3.450194 2.788327 2.333441 3.395788 20 H 4.237910 4.485383 3.848322 3.721099 2.990249 21 C 2.798958 2.741910 3.160383 3.435238 2.918330 22 H 3.848071 3.721348 4.237807 4.484937 3.484351 23 H 2.788385 2.333932 3.319543 3.449739 3.850662 11 12 13 14 15 11 C 0.000000 12 C 1.385909 0.000000 13 C 2.399944 2.724116 0.000000 14 H 2.168031 3.381018 2.151614 0.000000 15 H 1.087027 2.151642 3.381032 2.496892 0.000000 16 H 2.144913 1.088840 3.803066 4.278095 2.476284 17 H 3.386666 3.803008 1.088827 2.476307 4.278087 18 C 2.918401 2.553114 1.513057 3.485945 4.003537 19 H 3.850642 3.323192 2.161631 4.300499 4.932957 20 H 3.484605 3.272990 2.127229 3.837315 4.516249 21 C 2.515763 1.513073 2.553097 4.003463 3.485936 22 H 2.990062 2.127236 3.272814 4.515944 3.837164 23 H 3.395821 2.161626 3.323301 4.932998 4.300520 16 17 18 19 20 16 H 0.000000 17 H 4.874070 0.000000 18 C 3.531751 2.215086 0.000000 19 H 4.200340 2.498664 1.100321 0.000000 20 H 4.218556 2.593545 1.102068 1.750843 0.000000 21 C 2.215077 3.531733 1.552423 2.200375 2.177211 22 H 2.593456 4.218458 2.177221 2.894431 2.271111 23 H 2.498677 4.200406 2.200357 2.338862 2.894282 21 22 23 21 C 0.000000 22 H 1.102062 0.000000 23 H 1.100323 1.750863 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 8 0 1.794918 -1.151039 -0.213787 2 6 0 2.431448 -0.000217 0.348008 3 1 0 2.296632 -0.000423 1.436523 4 1 0 3.492000 -0.000268 0.062282 5 8 0 1.795150 1.150887 -0.213412 6 6 0 0.698461 0.693828 -0.944791 7 1 0 0.368178 1.380410 -1.707326 8 6 0 0.698475 -0.693524 -0.945137 9 1 0 0.367718 -1.379981 -1.707548 10 6 0 -0.700157 -0.704638 1.465554 11 6 0 -0.699988 0.704608 1.465546 12 6 0 -1.041968 1.362039 0.294402 13 6 0 -1.042364 -1.362077 0.294510 14 1 0 -0.247098 -1.248504 2.290530 15 1 0 -0.246704 1.248388 2.290449 16 1 0 -0.888151 2.437029 0.214959 17 1 0 -0.888525 -2.437041 0.214947 18 6 0 -2.082216 -0.776128 -0.635390 19 1 0 -1.955606 -1.169326 -1.655229 20 1 0 -3.070535 -1.135412 -0.305698 21 6 0 -2.082113 0.776294 -0.635324 22 1 0 -3.070303 1.135699 -0.305398 23 1 0 -1.955623 1.169536 -1.655163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376764 1.0405418 0.9660471 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 653.9292449348 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\ct1515\Transition State\Q2\endo (Need B3 level)\DONE\Opt Endo to TS B31g 2-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000034 0.013841 -0.000017 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) = -500.489125047 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 8 0.001802737 0.004455512 -0.000185045 2 6 -0.005991159 -0.000000126 -0.006605072 3 1 0.002974830 0.000000985 -0.000674250 4 1 0.000465429 -0.000001015 0.002496758 5 8 0.001781849 -0.004452802 -0.000179644 6 6 0.000437186 0.006683661 0.006957228 7 1 0.000153536 -0.002437110 -0.004642504 8 6 0.000428024 -0.006695469 0.006999164 9 1 0.000157825 0.002440692 -0.004654178 10 6 -0.002934976 0.004744305 0.004977477 11 6 -0.002942892 -0.004747604 0.004978548 12 6 0.004648332 -0.000726117 -0.006849631 13 6 0.004646611 0.000741760 -0.006864062 14 1 0.000914991 -0.000056126 -0.000295456 15 1 0.000908461 0.000056284 -0.000291312 16 1 -0.000900342 0.000164757 0.001919594 17 1 -0.000904216 -0.000172794 0.001924667 18 6 -0.004744036 -0.002887815 0.000220164 19 1 0.000431264 -0.000037970 0.001390362 20 1 0.001484055 0.000613326 -0.001113708 21 6 -0.004733078 0.002887483 0.000212788 22 1 0.001485441 -0.000612216 -0.001112679 23 1 0.000430126 0.000038399 0.001390790 ------------------------------------------------------------------- Cartesian Forces: Max 0.006999164 RMS 0.003227009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003928569 RMS 0.001180114 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 --- -0.04021 0.00021 0.00190 0.00251 0.00411 Eigenvalues --- 0.01345 0.01406 0.01498 0.01585 0.02298 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03607 0.04080 0.04367 0.04644 0.05189 Eigenvalues --- 0.05192 0.05491 0.07206 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08527 0.09238 0.09514 Eigenvalues --- 0.09555 0.10091 0.10656 0.10975 0.11814 Eigenvalues --- 0.11891 0.12700 0.14577 0.18652 0.19105 Eigenvalues --- 0.23560 0.25516 0.25892 0.26143 0.28657 Eigenvalues --- 0.29815 0.29992 0.30416 0.31514 0.31909 Eigenvalues --- 0.32140 0.32742 0.33971 0.35265 0.35274 Eigenvalues --- 0.35974 0.36065 0.37514 0.38792 0.39129 Eigenvalues --- 0.41551 0.41747 0.43873 Eigenvectors required to have negative eigenvalues: R9 R11 D16 D14 D10 1 -0.55926 -0.55895 -0.17948 0.17946 0.14569 D5 R8 D52 D46 D55 1 -0.14561 0.12721 0.11966 -0.11962 0.11608 RFO step: Lambda0=6.022852637D-04 Lambda=-2.37478255D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504452 RMS(Int)= 0.00048751 Iteration 2 RMS(Cart)= 0.00053626 RMS(Int)= 0.00009818 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70249 -0.00361 0.00000 -0.01199 -0.01195 2.69054 R2 2.63641 -0.00147 0.00000 -0.01137 -0.01139 2.62502 R3 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07343 R4 2.07561 -0.00027 0.00000 0.00265 0.00265 2.07827 R5 2.70245 -0.00361 0.00000 -0.01192 -0.01188 2.69057 R6 2.63652 -0.00148 0.00000 -0.01151 -0.01153 2.62499 R7 2.03700 0.00164 0.00000 0.00458 0.00458 2.04158 R8 2.62171 0.00192 0.00000 -0.01004 -0.00997 2.61174 R9 4.23029 0.00083 0.00000 0.11183 0.11187 4.34215 R10 2.03696 0.00164 0.00000 0.00463 0.00463 2.04158 R11 4.23156 0.00083 0.00000 0.11046 0.11049 4.34205 R12 2.66309 -0.00352 0.00000 0.00361 0.00350 2.66659 R13 2.61894 0.00393 0.00000 -0.00447 -0.00452 2.61442 R14 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R15 2.61899 0.00393 0.00000 -0.00454 -0.00459 2.61440 R16 2.05418 0.00021 0.00000 0.00081 0.00081 2.05500 R17 2.05761 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R18 2.85929 0.00122 0.00000 0.00294 0.00293 2.86223 R19 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R20 2.85926 0.00122 0.00000 0.00298 0.00298 2.86224 R21 2.07931 -0.00124 0.00000 -0.00385 -0.00385 2.07546 R22 2.08261 -0.00188 0.00000 -0.00632 -0.00632 2.07629 R23 2.93365 0.00109 0.00000 0.01026 0.01024 2.94390 R24 2.08260 -0.00188 0.00000 -0.00630 -0.00630 2.07630 R25 2.07931 -0.00124 0.00000 -0.00385 -0.00385 2.07546 A1 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86418 A2 1.91240 0.00062 0.00000 0.00450 0.00454 1.91694 A3 1.90450 0.00032 0.00000 0.00998 0.00992 1.91442 A4 1.87075 0.00097 0.00000 0.00818 0.00778 1.87853 A5 1.95719 -0.00268 0.00000 -0.03508 -0.03506 1.92212 A6 1.91247 0.00062 0.00000 0.00441 0.00444 1.91692 A7 1.90449 0.00032 0.00000 0.00999 0.00993 1.91442 A8 1.86696 0.00056 0.00000 -0.00232 -0.00278 1.86418 A9 1.98561 0.00117 0.00000 0.02817 0.02812 2.01374 A10 1.90469 -0.00105 0.00000 0.00235 0.00222 1.90690 A11 1.79585 0.00236 0.00000 0.01182 0.01182 1.80767 A12 2.26110 -0.00151 0.00000 -0.03766 -0.03763 2.22347 A13 1.53403 0.00095 0.00000 0.00982 0.00945 1.54348 A14 1.87407 -0.00033 0.00000 -0.00540 -0.00533 1.86874 A15 1.90479 -0.00105 0.00000 0.00223 0.00210 1.90688 A16 1.98569 0.00118 0.00000 0.02809 0.02802 2.01371 A17 1.79555 0.00237 0.00000 0.01209 0.01208 1.80763 A18 2.26141 -0.00152 0.00000 -0.03803 -0.03800 2.22342 A19 1.87383 -0.00034 0.00000 -0.00509 -0.00502 1.86881 A20 1.53366 0.00095 0.00000 0.01030 0.00994 1.54361 A21 2.06509 -0.00011 0.00000 0.00313 0.00307 2.06816 A22 2.09471 0.00005 0.00000 -0.00333 -0.00353 2.09119 A23 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A24 2.06501 -0.00011 0.00000 0.00321 0.00315 2.06816 A25 2.09473 0.00005 0.00000 -0.00336 -0.00355 2.09118 A26 2.10234 -0.00008 0.00000 -0.00574 -0.00591 2.09643 A27 1.70554 0.00113 0.00000 0.00235 0.00238 1.70792 A28 1.71579 0.00006 0.00000 0.01299 0.01308 1.72887 A29 1.64964 0.00032 0.00000 -0.00925 -0.00933 1.64031 A30 2.08878 -0.00032 0.00000 -0.00960 -0.00970 2.07908 A31 2.10045 -0.00011 0.00000 0.00315 0.00321 2.10366 A32 2.02026 -0.00020 0.00000 0.00411 0.00415 2.02440 A33 1.70539 0.00113 0.00000 0.00256 0.00259 1.70798 A34 1.71577 0.00006 0.00000 0.01308 0.01317 1.72894 A35 1.64931 0.00033 0.00000 -0.00896 -0.00904 1.64026 A36 2.08886 -0.00032 0.00000 -0.00969 -0.00980 2.07907 A37 2.10052 -0.00011 0.00000 0.00306 0.00312 2.10365 A38 2.02030 -0.00020 0.00000 0.00405 0.00409 2.02439 A39 1.93068 -0.00058 0.00000 -0.00580 -0.00578 1.92490 A40 1.88201 0.00060 0.00000 0.00299 0.00302 1.88502 A41 1.96838 -0.00045 0.00000 0.00026 0.00018 1.96855 A42 1.83793 -0.00014 0.00000 0.00031 0.00030 1.83823 A43 1.93626 0.00055 0.00000 0.00181 0.00181 1.93807 A44 1.90292 0.00005 0.00000 0.00059 0.00063 1.90355 A45 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96857 A46 1.88200 0.00060 0.00000 0.00298 0.00301 1.88501 A47 1.93065 -0.00058 0.00000 -0.00577 -0.00574 1.92491 A48 1.90294 0.00005 0.00000 0.00056 0.00060 1.90354 A49 1.93623 0.00055 0.00000 0.00183 0.00184 1.93807 A50 1.83796 -0.00014 0.00000 0.00027 0.00026 1.83823 D1 1.94086 0.00148 0.00000 0.06285 0.06283 2.00369 D2 -2.19328 -0.00124 0.00000 0.02866 0.02863 -2.16465 D3 -0.13310 -0.00016 0.00000 0.05040 0.05040 -0.08270 D4 0.08333 0.00001 0.00000 -0.03169 -0.03159 0.05174 D5 2.75063 -0.00276 0.00000 -0.05684 -0.05711 2.69351 D6 -1.90264 -0.00031 0.00000 -0.03262 -0.03260 -1.93524 D7 0.13324 0.00015 0.00000 -0.05060 -0.05060 0.08264 D8 -1.94067 -0.00148 0.00000 -0.06310 -0.06308 -2.00375 D9 2.19342 0.00124 0.00000 -0.02887 -0.02883 2.16459 D10 -2.75009 0.00276 0.00000 0.05631 0.05655 -2.69354 D11 -0.08370 -0.00001 0.00000 0.03221 0.03211 -0.05159 D12 1.90265 0.00032 0.00000 0.03272 0.03269 1.93533 D13 0.00023 0.00000 0.00000 -0.00033 -0.00033 -0.00009 D14 -2.56830 0.00234 0.00000 0.00302 0.00303 -2.56527 D15 1.93464 0.00208 0.00000 0.01220 0.01216 1.94680 D16 2.56777 -0.00234 0.00000 -0.00248 -0.00251 2.56526 D17 -0.00076 0.00000 0.00000 0.00086 0.00085 0.00009 D18 -1.78100 -0.00026 0.00000 0.01004 0.00998 -1.77102 D19 -1.93460 -0.00208 0.00000 -0.01244 -0.01241 -1.94701 D20 1.78006 0.00026 0.00000 -0.00910 -0.00905 1.77101 D21 -0.00019 0.00000 0.00000 0.00008 0.00008 -0.00011 D22 -1.01272 -0.00004 0.00000 -0.00865 -0.00847 -1.02119 D23 1.11050 -0.00007 0.00000 -0.01480 -0.01464 1.09586 D24 -3.13289 -0.00019 0.00000 -0.01037 -0.01024 3.14005 D25 -3.00083 -0.00161 0.00000 -0.04062 -0.04061 -3.04145 D26 -0.87761 -0.00164 0.00000 -0.04677 -0.04679 -0.92440 D27 1.16218 -0.00177 0.00000 -0.04234 -0.04239 1.11980 D28 0.99584 -0.00028 0.00000 -0.00282 -0.00279 0.99305 D29 3.11906 -0.00031 0.00000 -0.00898 -0.00896 3.11010 D30 -1.12433 -0.00043 0.00000 -0.00454 -0.00456 -1.12889 D31 1.01299 0.00003 0.00000 0.00859 0.00841 1.02140 D32 -1.11027 0.00006 0.00000 0.01476 0.01460 -1.09567 D33 3.13314 0.00019 0.00000 0.01032 0.01019 -3.13986 D34 -0.99545 0.00027 0.00000 0.00265 0.00262 -0.99284 D35 -3.11871 0.00030 0.00000 0.00883 0.00881 -3.10991 D36 1.12470 0.00043 0.00000 0.00438 0.00439 1.12909 D37 3.00107 0.00161 0.00000 0.04059 0.04059 3.04166 D38 0.87781 0.00164 0.00000 0.04677 0.04678 0.92459 D39 -1.16196 0.00177 0.00000 0.04232 0.04236 -1.11960 D40 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00004 D41 -2.92344 0.00074 0.00000 0.03085 0.03091 -2.89253 D42 2.92349 -0.00074 0.00000 -0.03081 -0.03087 2.89261 D43 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00005 D44 1.14248 -0.00029 0.00000 0.00354 0.00346 1.14594 D45 2.96079 0.00040 0.00000 0.01790 0.01783 2.97861 D46 -0.60016 -0.00135 0.00000 0.01183 0.01182 -0.58835 D47 -1.78010 0.00044 0.00000 0.03429 0.03423 -1.74587 D48 0.03821 0.00112 0.00000 0.04865 0.04860 0.08680 D49 2.76044 -0.00062 0.00000 0.04258 0.04259 2.80303 D50 -1.14273 0.00029 0.00000 -0.00336 -0.00328 -1.14601 D51 -2.96113 -0.00039 0.00000 -0.01750 -0.01744 -2.97856 D52 0.60039 0.00135 0.00000 -0.01210 -0.01209 0.58830 D53 1.77965 -0.00043 0.00000 -0.03393 -0.03387 1.74578 D54 -0.03875 -0.00112 0.00000 -0.04807 -0.04802 -0.08677 D55 -2.76042 0.00062 0.00000 -0.04267 -0.04268 -2.80310 D56 1.20477 0.00033 0.00000 0.01014 0.01009 1.21485 D57 -2.97640 0.00052 0.00000 0.01302 0.01299 -2.96342 D58 -0.97511 0.00039 0.00000 0.01198 0.01196 -0.96316 D59 -0.56985 -0.00118 0.00000 0.01242 0.01240 -0.55745 D60 1.53217 -0.00099 0.00000 0.01530 0.01530 1.54746 D61 -2.74973 -0.00112 0.00000 0.01426 0.01426 -2.73546 D62 2.97593 0.00053 0.00000 0.02078 0.02077 2.99670 D63 -1.20524 0.00072 0.00000 0.02366 0.02367 -1.18157 D64 0.79605 0.00059 0.00000 0.02263 0.02264 0.81869 D65 0.97514 -0.00039 0.00000 -0.01206 -0.01203 0.96311 D66 2.97640 -0.00052 0.00000 -0.01306 -0.01303 2.96338 D67 -1.20479 -0.00033 0.00000 -0.01014 -0.01009 -1.21488 D68 2.74938 0.00112 0.00000 -0.01393 -0.01393 2.73545 D69 -1.53254 0.00099 0.00000 -0.01494 -0.01493 -1.54747 D70 0.56945 0.00118 0.00000 -0.01202 -0.01199 0.55746 D71 -0.79584 -0.00059 0.00000 -0.02294 -0.02295 -0.81880 D72 1.20542 -0.00072 0.00000 -0.02395 -0.02396 1.18147 D73 -2.97577 -0.00053 0.00000 -0.02102 -0.02102 -2.99679 D74 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D75 -2.08975 -0.00051 0.00000 -0.00453 -0.00453 -2.09428 D76 2.17705 -0.00068 0.00000 -0.00622 -0.00624 2.17081 D77 -2.17666 0.00068 0.00000 0.00585 0.00588 -2.17079 D78 2.01655 0.00017 0.00000 0.00155 0.00156 2.01812 D79 0.00017 0.00000 0.00000 -0.00015 -0.00015 0.00003 D80 2.09018 0.00051 0.00000 0.00411 0.00412 2.09430 D81 0.00021 0.00000 0.00000 -0.00019 -0.00019 0.00002 D82 -2.01617 -0.00017 0.00000 -0.00189 -0.00190 -2.01807 Item Value Threshold Converged? Maximum Force 0.003929 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.217464 0.001800 NO RMS Displacement 0.035020 0.001200 NO Predicted change in Energy=-9.712379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.813294 -1.149371 -0.261681 2 6 0 2.486395 -0.000382 0.242194 3 1 0 2.453142 -0.000574 1.338901 4 1 0 3.529986 -0.000439 -0.104816 5 8 0 1.813557 1.148967 -0.261248 6 6 0 0.701526 0.691098 -0.956445 7 1 0 0.339256 1.347384 -1.734404 8 6 0 0.701316 -0.690977 -0.956650 9 1 0 0.338901 -1.346877 -1.734871 10 6 0 -0.705969 -0.705618 1.509584 11 6 0 -0.705849 0.705482 1.509713 12 6 0 -1.065457 1.365692 0.348327 13 6 0 -1.065652 -1.365559 0.348051 14 1 0 -0.213434 -1.246438 2.314248 15 1 0 -0.213181 1.246067 2.314456 16 1 0 -0.923191 2.443343 0.285654 17 1 0 -0.923603 -2.443230 0.285215 18 6 0 -2.110425 -0.778687 -0.578309 19 1 0 -1.982233 -1.172953 -1.595341 20 1 0 -3.095576 -1.137543 -0.249828 21 6 0 -2.110309 0.779155 -0.578145 22 1 0 -3.095404 1.138081 -0.249568 23 1 0 -1.982083 1.173615 -1.595097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.423773 0.000000 3 H 2.071474 1.097211 0.000000 4 H 2.071637 1.099772 1.801086 0.000000 5 O 2.298337 1.423786 2.071471 2.071650 0.000000 6 C 2.259657 2.258459 2.969037 3.033757 1.389084 7 H 3.251997 3.214594 3.966196 3.827916 2.093590 8 C 1.389101 2.258463 2.969025 3.033783 2.259658 9 H 2.093594 3.214587 3.966185 3.827924 3.251986 10 C 3.111428 3.506398 3.241327 4.587688 3.594905 11 C 3.595052 3.506462 3.241437 4.587737 3.111332 12 C 3.871028 3.806978 3.902366 4.815574 2.950809 13 C 2.950736 3.806830 3.902164 4.815447 3.870908 14 H 3.279095 3.624244 3.100662 4.627913 4.059537 15 H 4.059705 3.624309 3.100822 4.627953 3.278924 16 H 4.549233 4.195111 4.299033 5.094637 3.076410 17 H 3.076325 4.194932 4.298748 5.094488 4.549126 18 C 3.953888 4.733893 5.010719 5.713502 4.383379 19 H 4.023088 4.971931 5.445806 5.829324 4.645334 20 H 4.908899 5.717834 5.882604 6.723995 5.415518 21 C 4.383380 4.733954 5.010801 5.713557 3.953973 22 H 5.415524 5.717903 5.882698 6.724060 4.908987 23 H 4.645337 4.972043 5.445943 5.829430 4.023263 6 7 8 9 10 6 C 0.000000 7 H 1.080357 0.000000 8 C 1.382076 2.211539 0.000000 9 H 2.211513 2.694262 1.080360 0.000000 10 C 3.164358 3.978790 2.839539 3.468351 0.000000 11 C 2.839516 3.468224 3.164358 3.978820 1.411100 12 C 2.297768 2.512235 3.009044 3.697292 2.401681 13 C 3.009064 3.697357 2.297713 2.512306 1.383494 14 H 3.910068 4.839934 3.441523 4.087851 1.087457 15 H 3.441434 4.087629 3.910061 4.839959 2.167886 16 H 2.693117 2.622123 3.742500 4.476736 3.385431 17 H 3.742564 4.476878 2.693136 2.622337 2.136760 18 C 3.195360 3.443497 2.838437 2.767611 2.517367 19 H 3.329480 3.429395 2.800297 2.331819 3.389367 20 H 4.273315 4.491870 3.887854 3.747639 2.998718 21 C 2.838535 2.767704 3.195276 3.443349 2.921529 22 H 3.887949 3.747724 4.273232 4.491725 3.493314 23 H 2.800439 2.331999 3.329407 3.429196 3.846951 11 12 13 14 15 11 C 0.000000 12 C 1.383478 0.000000 13 C 2.401693 2.731251 0.000000 14 H 2.167889 3.378463 2.146252 0.000000 15 H 1.087457 2.146240 3.378468 2.492505 0.000000 16 H 2.136754 1.088806 3.812076 4.270062 2.460411 17 H 3.385440 3.812085 1.088807 2.460412 4.270062 18 C 2.921546 2.559096 1.514633 3.490595 4.008398 19 H 3.846952 3.326115 2.157310 4.291729 4.926227 20 H 3.493354 3.278011 2.128389 3.859157 4.534903 21 C 2.517357 1.514626 2.559091 4.008379 3.490593 22 H 2.998698 2.128373 3.277996 4.534847 3.859157 23 H 3.389362 2.157312 3.326120 4.926232 4.291721 16 17 18 19 20 16 H 0.000000 17 H 4.886573 0.000000 18 C 3.540824 2.219217 0.000000 19 H 4.211568 2.504155 1.098286 0.000000 20 H 4.222409 2.590088 1.098726 1.746765 0.000000 21 C 2.219215 3.540823 1.557842 2.204952 2.179971 22 H 2.590112 4.222381 2.179967 2.896745 2.275624 23 H 2.504134 4.211594 2.204952 2.346568 2.896733 21 22 23 21 C 0.000000 22 H 1.098728 0.000000 23 H 1.098286 1.746767 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 8 0 1.823451 -1.149179 -0.186046 2 6 0 2.473454 -0.000002 0.346890 3 1 0 2.391687 0.000025 1.441050 4 1 0 3.531383 0.000001 0.046416 5 8 0 1.823427 1.149159 -0.186084 6 6 0 0.743313 0.691009 -0.929729 7 1 0 0.415759 1.347090 -1.723099 8 6 0 0.743273 -0.691067 -0.929653 9 1 0 0.415738 -1.347171 -1.723016 10 6 0 -0.771801 -0.705380 1.471872 11 6 0 -0.771851 0.705720 1.471710 12 6 0 -1.079774 1.365647 0.295406 13 6 0 -1.079639 -1.365603 0.295694 14 1 0 -0.315306 -1.245974 2.297663 15 1 0 -0.315352 1.246531 2.297359 16 1 0 -0.934998 2.443303 0.238866 17 1 0 -0.934822 -2.443270 0.239434 18 6 0 -2.082449 -0.779052 -0.676129 19 1 0 -1.909317 -1.173509 -1.686407 20 1 0 -3.081133 -1.137964 -0.391504 21 6 0 -2.082521 0.778790 -0.676287 22 1 0 -3.081238 1.137660 -0.391714 23 1 0 -1.909451 1.173058 -1.686649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281966 1.0116933 0.9432312 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 650.1624117235 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\ct1515\Transition State\Q2\endo (Need B3 level)\DONE\Opt Endo to TS B31g 2-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000076 0.008561 -0.000038 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) = -500.490148743 A.U. after 13 cycles NFock= 13 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 8 0.000623169 0.000153575 0.000095610 2 6 0.000494872 0.000001094 0.000083926 3 1 0.000192048 0.000000124 -0.000207698 4 1 0.000064058 0.000000366 -0.000241331 5 8 0.000627322 -0.000154521 0.000095637 6 6 -0.000680762 0.001234946 0.000493315 7 1 0.000241741 -0.000257068 -0.000528687 8 6 -0.000670400 -0.001237315 0.000489683 9 1 0.000240569 0.000255911 -0.000525937 10 6 -0.000397453 0.000459185 0.000596646 11 6 -0.000395544 -0.000464180 0.000605070 12 6 0.000547452 -0.000002187 -0.000945989 13 6 0.000543206 0.000009254 -0.000939599 14 1 -0.000029964 0.000000641 0.000052716 15 1 -0.000031961 -0.000000693 0.000053238 16 1 -0.000220756 0.000046949 0.000261769 17 1 -0.000218037 -0.000045960 0.000259563 18 6 -0.000503145 -0.000111060 0.000203702 19 1 0.000090286 0.000019019 0.000022800 20 1 -0.000051024 -0.000021171 -0.000074317 21 6 -0.000506748 0.000110393 0.000202594 22 1 -0.000050314 0.000021319 -0.000075748 23 1 0.000091382 -0.000018621 0.000023039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237315 RMS 0.000403428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857737 RMS 0.000236281 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 0.02298 Eigenvalues --- 0.02371 0.02528 0.02840 0.03204 0.03485 Eigenvalues --- 0.03607 0.04080 0.04361 0.04643 0.05188 Eigenvalues --- 0.05191 0.05464 0.07202 0.07242 0.07504 Eigenvalues --- 0.07568 0.07930 0.08525 0.09197 0.09510 Eigenvalues --- 0.09518 0.10064 0.10656 0.10970 0.11803 Eigenvalues --- 0.11868 0.12692 0.14572 0.18646 0.19027 Eigenvalues --- 0.23549 0.25511 0.25890 0.26124 0.28656 Eigenvalues --- 0.29808 0.29979 0.30416 0.31513 0.31908 Eigenvalues --- 0.32088 0.32740 0.33969 0.35265 0.35274 Eigenvalues --- 0.35973 0.36064 0.37505 0.38792 0.39114 Eigenvalues --- 0.41546 0.41742 0.43857 Eigenvectors required to have negative eigenvalues: R11 R9 D14 D16 D5 1 -0.56222 -0.56218 0.17451 -0.17441 -0.15434 D10 R8 D46 D52 D70 1 0.15423 0.12447 -0.11766 0.11763 0.11197 RFO step: Lambda0=7.604775032D-06 Lambda=-1.89335376D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02393153 RMS(Int)= 0.00047347 Iteration 2 RMS(Cart)= 0.00056740 RMS(Int)= 0.00011861 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69054 0.00008 0.00000 0.00007 0.00005 2.69059 R2 2.62502 0.00072 0.00000 0.00063 0.00064 2.62566 R3 2.07343 -0.00021 0.00000 -0.00028 -0.00028 2.07315 R4 2.07827 0.00014 0.00000 0.00205 0.00205 2.08032 R5 2.69057 0.00008 0.00000 -0.00007 -0.00009 2.69048 R6 2.62499 0.00072 0.00000 0.00087 0.00088 2.62587 R7 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R8 2.61174 0.00086 0.00000 0.00045 0.00045 2.61219 R9 4.34215 0.00050 0.00000 0.02051 0.02050 4.36266 R10 2.04158 0.00014 0.00000 0.00086 0.00086 2.04244 R11 4.34205 0.00050 0.00000 0.02247 0.02247 4.36451 R12 2.66659 -0.00030 0.00000 0.00078 0.00073 2.66733 R13 2.61442 0.00051 0.00000 -0.00045 -0.00047 2.61396 R14 2.05500 0.00002 0.00000 0.00002 0.00002 2.05501 R15 2.61440 0.00052 0.00000 -0.00031 -0.00033 2.61406 R16 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R17 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R18 2.86223 0.00019 0.00000 0.00068 0.00071 2.86293 R19 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R20 2.86224 0.00019 0.00000 0.00060 0.00062 2.86287 R21 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R22 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R23 2.94390 0.00001 0.00000 0.00066 0.00073 2.94462 R24 2.07630 0.00003 0.00000 0.00012 0.00012 2.07641 R25 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 A1 1.86418 0.00037 0.00000 0.00224 0.00141 1.86560 A2 1.91694 0.00009 0.00000 -0.00187 -0.00170 1.91523 A3 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91550 A4 1.87853 -0.00015 0.00000 0.00155 0.00091 1.87944 A5 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A6 1.91692 0.00009 0.00000 -0.00173 -0.00157 1.91535 A7 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91550 A8 1.86418 0.00037 0.00000 0.00224 0.00143 1.86561 A9 2.01374 0.00005 0.00000 0.00351 0.00361 2.01734 A10 1.90690 -0.00029 0.00000 0.00023 0.00002 1.90692 A11 1.80767 0.00078 0.00000 0.00149 0.00161 1.80928 A12 2.22347 -0.00006 0.00000 -0.00619 -0.00613 2.21734 A13 1.54348 0.00000 0.00000 0.00398 0.00394 1.54743 A14 1.86874 -0.00012 0.00000 -0.00090 -0.00089 1.86785 A15 1.90688 -0.00029 0.00000 0.00038 0.00017 1.90706 A16 2.01371 0.00004 0.00000 0.00370 0.00380 2.01752 A17 1.80763 0.00078 0.00000 0.00148 0.00160 1.80923 A18 2.22342 -0.00006 0.00000 -0.00581 -0.00575 2.21767 A19 1.86881 -0.00012 0.00000 -0.00142 -0.00142 1.86739 A20 1.54361 0.00000 0.00000 0.00326 0.00323 1.54683 A21 2.06816 0.00000 0.00000 0.00071 0.00073 2.06889 A22 2.09119 -0.00003 0.00000 -0.00049 -0.00051 2.09068 A23 2.09643 0.00003 0.00000 0.00032 0.00031 2.09674 A24 2.06816 -0.00001 0.00000 0.00060 0.00061 2.06878 A25 2.09118 -0.00003 0.00000 -0.00046 -0.00047 2.09071 A26 2.09643 0.00003 0.00000 0.00037 0.00036 2.09679 A27 1.70792 0.00034 0.00000 0.00000 0.00003 1.70796 A28 1.72887 -0.00001 0.00000 0.00565 0.00566 1.73452 A29 1.64031 -0.00002 0.00000 -0.00084 -0.00089 1.63942 A30 2.07908 -0.00001 0.00000 -0.00179 -0.00182 2.07726 A31 2.10366 -0.00013 0.00000 0.00011 0.00011 2.10377 A32 2.02440 0.00000 0.00000 -0.00025 -0.00022 2.02418 A33 1.70798 0.00034 0.00000 -0.00048 -0.00045 1.70753 A34 1.72894 -0.00002 0.00000 0.00562 0.00563 1.73457 A35 1.64026 -0.00002 0.00000 -0.00119 -0.00123 1.63903 A36 2.07907 -0.00001 0.00000 -0.00172 -0.00175 2.07732 A37 2.10365 -0.00013 0.00000 0.00034 0.00033 2.10398 A38 2.02439 0.00000 0.00000 -0.00019 -0.00016 2.02423 A39 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92354 A40 1.88502 0.00007 0.00000 0.00085 0.00085 1.88587 A41 1.96855 0.00000 0.00000 0.00044 0.00042 1.96898 A42 1.83823 0.00000 0.00000 -0.00006 -0.00006 1.83817 A43 1.93807 0.00002 0.00000 -0.00104 -0.00103 1.93704 A44 1.90355 -0.00002 0.00000 0.00124 0.00124 1.90479 A45 1.96857 0.00000 0.00000 0.00042 0.00041 1.96897 A46 1.88501 0.00007 0.00000 0.00080 0.00080 1.88581 A47 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92356 A48 1.90354 -0.00002 0.00000 0.00128 0.00128 1.90482 A49 1.93807 0.00002 0.00000 -0.00107 -0.00106 1.93701 A50 1.83823 0.00000 0.00000 0.00000 0.00000 1.83823 D1 2.00369 0.00016 0.00000 0.06501 0.06492 2.06860 D2 -2.16465 0.00022 0.00000 0.06469 0.06478 -2.09987 D3 -0.08270 0.00009 0.00000 0.06724 0.06723 -0.01547 D4 0.05174 -0.00006 0.00000 -0.04236 -0.04236 0.00938 D5 2.69351 -0.00058 0.00000 -0.04713 -0.04718 2.64634 D6 -1.93524 -0.00018 0.00000 -0.04162 -0.04160 -1.97684 D7 0.08264 -0.00009 0.00000 -0.06691 -0.06690 0.01575 D8 -2.00375 -0.00016 0.00000 -0.06459 -0.06449 -2.06825 D9 2.16459 -0.00022 0.00000 -0.06435 -0.06445 2.10015 D10 -2.69354 0.00058 0.00000 0.04753 0.04758 -2.64596 D11 -0.05159 0.00006 0.00000 0.04146 0.04146 -0.01013 D12 1.93533 0.00018 0.00000 0.04126 0.04124 1.97658 D13 -0.00009 0.00000 0.00000 0.00057 0.00057 0.00048 D14 -2.56527 0.00058 0.00000 0.00222 0.00225 -2.56302 D15 1.94680 0.00071 0.00000 0.00176 0.00180 1.94860 D16 2.56526 -0.00058 0.00000 -0.00250 -0.00253 2.56273 D17 0.00009 0.00000 0.00000 -0.00085 -0.00085 -0.00076 D18 -1.77102 0.00013 0.00000 -0.00131 -0.00130 -1.77232 D19 -1.94701 -0.00071 0.00000 -0.00082 -0.00086 -1.94787 D20 1.77101 -0.00014 0.00000 0.00083 0.00082 1.77183 D21 -0.00011 0.00000 0.00000 0.00037 0.00037 0.00026 D22 -1.02119 -0.00009 0.00000 -0.00108 -0.00094 -1.02213 D23 1.09586 -0.00001 0.00000 -0.00149 -0.00136 1.09449 D24 3.14005 -0.00001 0.00000 -0.00103 -0.00087 3.13918 D25 -3.04145 -0.00020 0.00000 -0.00584 -0.00583 -3.04727 D26 -0.92440 -0.00012 0.00000 -0.00625 -0.00625 -0.93065 D27 1.11980 -0.00012 0.00000 -0.00579 -0.00576 1.11404 D28 0.99305 -0.00011 0.00000 -0.00052 -0.00056 0.99249 D29 3.11010 -0.00003 0.00000 -0.00093 -0.00098 3.10912 D30 -1.12889 -0.00003 0.00000 -0.00047 -0.00049 -1.12938 D31 1.02140 0.00009 0.00000 0.00038 0.00024 1.02163 D32 -1.09567 0.00001 0.00000 0.00085 0.00072 -1.09495 D33 -3.13986 0.00001 0.00000 0.00041 0.00025 -3.13960 D34 -0.99284 0.00011 0.00000 -0.00014 -0.00010 -0.99294 D35 -3.10991 0.00003 0.00000 0.00033 0.00039 -3.10952 D36 1.12909 0.00003 0.00000 -0.00011 -0.00008 1.12901 D37 3.04166 0.00020 0.00000 0.00515 0.00514 3.04679 D38 0.92459 0.00012 0.00000 0.00562 0.00562 0.93021 D39 -1.11960 0.00012 0.00000 0.00518 0.00515 -1.11444 D40 0.00004 0.00000 0.00000 -0.00019 -0.00019 -0.00015 D41 -2.89253 0.00002 0.00000 -0.00251 -0.00250 -2.89503 D42 2.89261 -0.00002 0.00000 0.00227 0.00226 2.89487 D43 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D44 1.14594 -0.00008 0.00000 0.00127 0.00123 1.14717 D45 2.97861 0.00011 0.00000 0.00711 0.00709 2.98571 D46 -0.58835 -0.00024 0.00000 0.00289 0.00289 -0.58546 D47 -1.74587 -0.00005 0.00000 -0.00108 -0.00110 -1.74697 D48 0.08680 0.00014 0.00000 0.00476 0.00476 0.09156 D49 2.80303 -0.00021 0.00000 0.00054 0.00056 2.80359 D50 -1.14601 0.00008 0.00000 -0.00132 -0.00129 -1.14730 D51 -2.97856 -0.00011 0.00000 -0.00748 -0.00746 -2.98602 D52 0.58830 0.00024 0.00000 -0.00229 -0.00229 0.58601 D53 1.74578 0.00005 0.00000 0.00089 0.00091 1.74669 D54 -0.08677 -0.00014 0.00000 -0.00526 -0.00526 -0.09203 D55 -2.80310 0.00021 0.00000 -0.00008 -0.00009 -2.80319 D56 1.21485 0.00014 0.00000 0.00149 0.00150 1.21635 D57 -2.96342 0.00016 0.00000 0.00390 0.00390 -2.95951 D58 -0.96316 0.00016 0.00000 0.00362 0.00363 -0.95952 D59 -0.55745 -0.00022 0.00000 0.00198 0.00199 -0.55546 D60 1.54746 -0.00020 0.00000 0.00439 0.00439 1.55185 D61 -2.73546 -0.00020 0.00000 0.00412 0.00412 -2.73134 D62 2.99670 0.00011 0.00000 0.00737 0.00738 3.00408 D63 -1.18157 0.00014 0.00000 0.00978 0.00978 -1.17179 D64 0.81869 0.00014 0.00000 0.00951 0.00951 0.82820 D65 0.96311 -0.00016 0.00000 -0.00394 -0.00395 0.95917 D66 2.96338 -0.00016 0.00000 -0.00426 -0.00426 2.95911 D67 -1.21488 -0.00014 0.00000 -0.00185 -0.00187 -1.21674 D68 2.73545 0.00020 0.00000 -0.00517 -0.00517 2.73028 D69 -1.54747 0.00020 0.00000 -0.00549 -0.00549 -1.55295 D70 0.55746 0.00022 0.00000 -0.00308 -0.00309 0.55437 D71 -0.81880 -0.00014 0.00000 -0.00962 -0.00963 -0.82842 D72 1.18147 -0.00013 0.00000 -0.00994 -0.00994 1.17152 D73 -2.99679 -0.00011 0.00000 -0.00754 -0.00755 -3.00434 D74 0.00000 0.00000 0.00000 0.00064 0.00064 0.00064 D75 -2.09428 -0.00007 0.00000 -0.00151 -0.00151 -2.09579 D76 2.17081 -0.00007 0.00000 -0.00167 -0.00166 2.16915 D77 -2.17079 0.00007 0.00000 0.00291 0.00291 -2.16788 D78 2.01812 0.00000 0.00000 0.00076 0.00076 2.01887 D79 0.00003 0.00000 0.00000 0.00060 0.00060 0.00063 D80 2.09430 0.00007 0.00000 0.00284 0.00283 2.09713 D81 0.00002 0.00000 0.00000 0.00068 0.00068 0.00070 D82 -2.01807 0.00000 0.00000 0.00053 0.00053 -2.01754 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178720 0.001800 NO RMS Displacement 0.023890 0.001200 NO Predicted change in Energy=-9.461078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.815519 -1.149571 -0.238523 2 6 0 2.517425 -0.000006 0.223037 3 1 0 2.547716 0.000001 1.319680 4 1 0 3.540100 -0.000094 -0.184426 5 8 0 1.815674 1.149518 -0.238675 6 6 0 0.708345 0.691132 -0.941923 7 1 0 0.351993 1.342307 -1.727536 8 6 0 0.708539 -0.691180 -0.942093 9 1 0 0.351870 -1.342532 -1.727387 10 6 0 -0.729234 -0.705974 1.517817 11 6 0 -0.728807 0.705514 1.517942 12 6 0 -1.078731 1.366459 0.354229 13 6 0 -1.079697 -1.366611 0.354157 14 1 0 -0.245006 -1.246422 2.327767 15 1 0 -0.244265 1.245552 2.327973 16 1 0 -0.941366 2.445162 0.297713 17 1 0 -0.942704 -2.445345 0.297381 18 6 0 -2.114586 -0.778822 -0.583191 19 1 0 -1.973259 -1.171896 -1.598978 20 1 0 -3.103524 -1.138984 -0.267528 21 6 0 -2.114392 0.779406 -0.582787 22 1 0 -3.102999 1.139680 -0.266247 23 1 0 -1.973606 1.172941 -1.598465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.423802 0.000000 3 H 2.070175 1.097061 0.000000 4 H 2.073259 1.100858 1.801987 0.000000 5 O 2.299089 1.423741 2.070204 2.073209 0.000000 6 C 2.260264 2.259994 2.995963 3.011716 1.389551 7 H 3.250927 3.208681 3.988548 3.787777 2.096720 8 C 1.389438 2.259938 2.995984 3.011544 2.260246 9 H 2.096716 3.208763 3.988578 3.787833 3.251046 10 C 3.123663 3.565900 3.357985 4.650065 3.606199 11 C 3.605566 3.565468 3.357479 4.649678 3.123656 12 C 3.880521 3.849257 3.993798 4.846773 2.962462 13 C 2.963216 3.850207 3.994746 4.847676 3.881433 14 H 3.292565 3.689779 3.220110 4.710783 4.071063 15 H 4.070163 3.689052 3.219194 4.710117 3.292454 16 H 4.561806 4.236468 4.381429 5.127891 3.093166 17 H 3.094191 4.237653 4.382676 5.129027 4.562789 18 C 3.962572 4.765720 5.095542 5.721967 4.391370 19 H 4.025690 4.985912 5.507370 5.811300 4.647085 20 H 4.919140 5.756127 5.979384 6.741047 5.425549 21 C 4.391317 4.765560 5.095302 5.721852 3.962425 22 H 5.425243 5.755645 5.978680 6.740663 4.918760 23 H 4.647685 4.986285 5.507605 5.811753 4.025943 6 7 8 9 10 6 C 0.000000 7 H 1.080835 0.000000 8 C 1.382312 2.208872 0.000000 9 H 2.209031 2.684839 1.080814 0.000000 10 C 3.173146 3.987082 2.849310 3.479272 0.000000 11 C 2.848956 3.479477 3.173089 3.986793 1.411489 12 C 2.308618 2.526124 3.018056 3.703833 2.402304 13 C 3.018480 3.704243 2.309602 2.526418 1.383246 14 H 3.918401 4.848032 3.451018 4.099972 1.087465 15 H 3.450662 4.100249 3.918175 4.847628 2.167949 16 H 2.708296 2.643994 3.754457 4.485545 3.385751 17 H 3.754907 4.485848 2.709242 2.644201 2.135519 18 C 3.202872 3.448583 2.847196 2.776753 2.517686 19 H 3.330705 3.427031 2.802611 2.334916 3.388081 20 H 4.281878 4.497669 3.897100 3.756642 3.002034 21 C 2.846860 2.776754 3.203227 3.448939 2.921909 22 H 3.896675 3.756780 4.282131 4.498047 3.496296 23 H 2.802864 2.335328 3.331617 3.428128 3.845776 11 12 13 14 15 11 C 0.000000 12 C 1.383301 0.000000 13 C 2.402337 2.733070 0.000000 14 H 2.167934 3.378920 2.146227 0.000000 15 H 1.087461 2.146303 3.378948 2.491974 0.000000 16 H 2.135536 1.088882 3.814700 4.270109 2.459058 17 H 3.385769 3.814654 1.088879 2.458997 4.270110 18 C 2.922054 2.560074 1.514963 3.491083 4.008873 19 H 3.845585 3.325423 2.156642 4.290890 4.924877 20 H 3.497050 3.280795 2.129362 3.862412 4.538502 21 C 2.517611 1.514999 2.560048 4.008729 3.491015 22 H 3.001436 2.129338 3.280266 4.537677 3.861806 23 H 3.388215 2.156679 3.325827 4.925106 4.291015 16 17 18 19 20 16 H 0.000000 17 H 4.890507 0.000000 18 C 3.542105 2.219462 0.000000 19 H 4.212523 2.505972 1.098318 0.000000 20 H 4.223805 2.587439 1.098799 1.746808 0.000000 21 C 2.219462 3.542113 1.558228 2.204573 2.181282 22 H 2.587468 4.223382 2.181299 2.897562 2.278665 23 H 2.505905 4.212954 2.204548 2.344836 2.897086 21 22 23 21 C 0.000000 22 H 1.098790 0.000000 23 H 1.098313 1.746837 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 8 0 1.826827 -1.149612 -0.166168 2 6 0 2.506932 -0.000194 0.327298 3 1 0 2.487009 -0.000444 1.424178 4 1 0 3.547181 -0.000247 -0.032941 5 8 0 1.827098 1.149477 -0.165772 6 6 0 0.753088 0.691319 -0.919062 7 1 0 0.433089 1.342697 -1.720006 8 6 0 0.753224 -0.690993 -0.919548 9 1 0 0.432833 -1.342142 -1.720494 10 6 0 -0.795608 -0.706276 1.471989 11 6 0 -0.795121 0.705213 1.472465 12 6 0 -1.091396 1.366448 0.294114 13 6 0 -1.092487 -1.366622 0.293356 14 1 0 -0.348977 -1.246940 2.303122 15 1 0 -0.348128 1.245033 2.303947 16 1 0 -0.951538 2.445156 0.244197 17 1 0 -0.953090 -2.445350 0.242654 18 6 0 -2.083371 -0.778554 -0.690229 19 1 0 -1.895729 -1.171400 -1.698577 20 1 0 -3.085735 -1.138733 -0.420235 21 6 0 -2.083122 0.779673 -0.689449 22 1 0 -3.085161 1.139931 -0.418395 23 1 0 -1.895988 1.173436 -1.697529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9293728 1.0021444 0.9343024 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 648.8489075933 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\ct1515\Transition State\Q2\endo (Need B3 level)\DONE\Opt Endo to TS B31g 2-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000213 0.002200 0.000073 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) = -500.490276234 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 8 -0.000041230 0.000162699 0.000186515 2 6 0.000012129 -0.000005607 0.000304602 3 1 0.000162816 0.000000248 -0.000377119 4 1 -0.000007418 -0.000000718 -0.000180701 5 8 -0.000068295 -0.000159112 0.000189109 6 6 0.000111599 -0.000195279 -0.000099752 7 1 -0.000050354 0.000073598 0.000108215 8 6 0.000071042 0.000196418 -0.000072682 9 1 -0.000043779 -0.000072001 0.000100974 10 6 -0.000113223 -0.000062337 -0.000089762 11 6 -0.000113086 0.000068710 -0.000106737 12 6 -0.000061114 0.000019565 0.000099581 13 6 -0.000044264 -0.000026140 0.000078649 14 1 0.000003415 -0.000016267 -0.000025955 15 1 0.000005859 0.000015937 -0.000026582 16 1 0.000005310 -0.000013476 -0.000036691 17 1 -0.000000852 0.000011852 -0.000032582 18 6 0.000061330 0.000080778 -0.000034918 19 1 -0.000024487 0.000015279 0.000009916 20 1 0.000042628 0.000015366 0.000015912 21 6 0.000075880 -0.000078797 -0.000036471 22 1 0.000041109 -0.000015436 0.000016942 23 1 -0.000025015 -0.000015280 0.000009534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377119 RMS 0.000099414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372078 RMS 0.000069892 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 0.00022 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02302 Eigenvalues --- 0.02371 0.02528 0.02831 0.03216 0.03485 Eigenvalues --- 0.03607 0.04080 0.04363 0.04643 0.05188 Eigenvalues --- 0.05189 0.05474 0.07201 0.07206 0.07504 Eigenvalues --- 0.07549 0.07932 0.08525 0.09191 0.09504 Eigenvalues --- 0.09517 0.10053 0.10656 0.10968 0.11804 Eigenvalues --- 0.11870 0.12687 0.14570 0.18642 0.19004 Eigenvalues --- 0.23518 0.25510 0.25890 0.26094 0.28656 Eigenvalues --- 0.29782 0.29951 0.30415 0.31513 0.31906 Eigenvalues --- 0.32076 0.32721 0.33950 0.35265 0.35274 Eigenvalues --- 0.35973 0.36063 0.37484 0.38792 0.39111 Eigenvalues --- 0.41544 0.41727 0.43848 Eigenvectors required to have negative eigenvalues: R9 R11 D14 D16 D5 1 -0.56200 -0.56191 0.17429 -0.17417 -0.15277 D10 R8 D46 D52 D70 1 0.15272 0.12456 -0.11762 0.11761 0.11192 RFO step: Lambda0=2.152377436D-07 Lambda=-1.56639936D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03944996 RMS(Int)= 0.00175688 Iteration 2 RMS(Cart)= 0.00211877 RMS(Int)= 0.00049796 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00049795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69059 -0.00012 0.00000 -0.00329 -0.00335 2.68724 R2 2.62566 0.00006 0.00000 0.00101 0.00107 2.62673 R3 2.07315 -0.00037 0.00000 -0.00252 -0.00252 2.07062 R4 2.08032 0.00006 0.00000 0.00402 0.00402 2.08434 R5 2.69048 -0.00011 0.00000 -0.00216 -0.00226 2.68821 R6 2.62587 0.00004 0.00000 -0.00098 -0.00097 2.62490 R7 2.04248 -0.00002 0.00000 0.00038 0.00038 2.04286 R8 2.61219 -0.00010 0.00000 -0.00001 -0.00003 2.61216 R9 4.36266 0.00002 0.00000 0.00512 0.00507 4.36773 R10 2.04244 -0.00002 0.00000 0.00073 0.00073 2.04317 R11 4.36451 0.00002 0.00000 -0.01083 -0.01087 4.35365 R12 2.66733 0.00005 0.00000 -0.00019 -0.00035 2.66698 R13 2.61396 -0.00014 0.00000 0.00044 0.00037 2.61432 R14 2.05501 -0.00001 0.00000 -0.00037 -0.00037 2.05464 R15 2.61406 -0.00015 0.00000 -0.00047 -0.00055 2.61351 R16 2.05500 -0.00001 0.00000 -0.00031 -0.00031 2.05470 R17 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05775 R18 2.86293 -0.00005 0.00000 -0.00045 -0.00033 2.86260 R19 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05779 R20 2.86287 -0.00005 0.00000 0.00017 0.00029 2.86315 R21 2.07552 -0.00002 0.00000 0.00004 0.00004 2.07556 R22 2.07643 -0.00004 0.00000 -0.00024 -0.00024 2.07618 R23 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R24 2.07641 -0.00004 0.00000 -0.00010 -0.00010 2.07631 R25 2.07551 -0.00002 0.00000 0.00012 0.00012 2.07564 A1 1.86560 0.00010 0.00000 0.00183 -0.00153 1.86406 A2 1.91523 0.00006 0.00000 -0.00144 -0.00074 1.91450 A3 1.91550 -0.00001 0.00000 0.00209 0.00273 1.91823 A4 1.87944 -0.00010 0.00000 0.00054 -0.00216 1.87729 A5 1.92233 0.00000 0.00000 -0.00069 -0.00073 1.92161 A6 1.91535 0.00006 0.00000 -0.00253 -0.00182 1.91353 A7 1.91550 -0.00001 0.00000 0.00205 0.00269 1.91819 A8 1.86561 0.00011 0.00000 0.00163 -0.00187 1.86374 A9 2.01734 -0.00004 0.00000 0.00482 0.00527 2.02262 A10 1.90692 -0.00005 0.00000 -0.00005 -0.00097 1.90595 A11 1.80928 0.00017 0.00000 -0.00705 -0.00653 1.80275 A12 2.21734 0.00009 0.00000 0.00230 0.00253 2.21987 A13 1.54743 -0.00014 0.00000 -0.00367 -0.00377 1.54365 A14 1.86785 0.00000 0.00000 -0.00192 -0.00189 1.86595 A15 1.90706 -0.00006 0.00000 -0.00138 -0.00225 1.90481 A16 2.01752 -0.00004 0.00000 0.00326 0.00373 2.02125 A17 1.80923 0.00018 0.00000 -0.00657 -0.00603 1.80320 A18 2.21767 0.00008 0.00000 -0.00060 -0.00036 2.21731 A19 1.86739 0.00000 0.00000 0.00210 0.00212 1.86951 A20 1.54683 -0.00014 0.00000 0.00172 0.00161 1.54845 A21 2.06889 0.00000 0.00000 -0.00067 -0.00058 2.06830 A22 2.09068 0.00002 0.00000 0.00061 0.00055 2.09123 A23 2.09674 -0.00003 0.00000 0.00062 0.00058 2.09732 A24 2.06878 0.00001 0.00000 0.00035 0.00043 2.06921 A25 2.09071 0.00002 0.00000 0.00034 0.00029 2.09100 A26 2.09679 -0.00003 0.00000 0.00018 0.00014 2.09693 A27 1.70796 0.00006 0.00000 -0.00482 -0.00469 1.70326 A28 1.73452 0.00000 0.00000 0.00177 0.00180 1.73633 A29 1.63942 -0.00007 0.00000 0.00044 0.00028 1.63970 A30 2.07726 0.00002 0.00000 0.00017 0.00006 2.07732 A31 2.10377 -0.00002 0.00000 0.00167 0.00163 2.10539 A32 2.02418 0.00000 0.00000 -0.00067 -0.00053 2.02365 A33 1.70753 0.00006 0.00000 -0.00111 -0.00099 1.70654 A34 1.73457 0.00000 0.00000 0.00161 0.00164 1.73622 A35 1.63903 -0.00007 0.00000 0.00387 0.00371 1.64274 A36 2.07732 0.00002 0.00000 -0.00034 -0.00045 2.07687 A37 2.10398 -0.00002 0.00000 -0.00028 -0.00032 2.10366 A38 2.02423 0.00000 0.00000 -0.00116 -0.00101 2.02322 A39 1.92354 0.00002 0.00000 -0.00015 -0.00013 1.92341 A40 1.88587 -0.00002 0.00000 -0.00028 -0.00027 1.88560 A41 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A42 1.83817 0.00001 0.00000 0.00018 0.00018 1.83834 A43 1.93704 -0.00001 0.00000 -0.00019 -0.00015 1.93689 A44 1.90479 0.00000 0.00000 0.00045 0.00044 1.90523 A45 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96894 A46 1.88581 -0.00003 0.00000 0.00036 0.00037 1.88618 A47 1.92356 0.00002 0.00000 -0.00027 -0.00026 1.92330 A48 1.90482 0.00000 0.00000 0.00017 0.00016 1.90498 A49 1.93701 -0.00001 0.00000 0.00007 0.00011 1.93712 A50 1.83823 0.00001 0.00000 -0.00036 -0.00037 1.83786 D1 2.06860 0.00016 0.00000 0.13292 0.13249 2.20110 D2 -2.09987 0.00019 0.00000 0.13248 0.13286 -1.96701 D3 -0.01547 0.00010 0.00000 0.13646 0.13637 0.12090 D4 0.00938 -0.00006 0.00000 -0.08272 -0.08263 -0.07325 D5 2.64634 -0.00005 0.00000 -0.08093 -0.08103 2.56531 D6 -1.97684 -0.00013 0.00000 -0.08132 -0.08117 -2.05801 D7 0.01575 -0.00011 0.00000 -0.13898 -0.13889 -0.12315 D8 -2.06825 -0.00016 0.00000 -0.13613 -0.13571 -2.20396 D9 2.10015 -0.00019 0.00000 -0.13498 -0.13536 1.96479 D10 -2.64596 0.00005 0.00000 0.07741 0.07747 -2.56848 D11 -0.01013 0.00007 0.00000 0.08944 0.08932 0.07919 D12 1.97658 0.00013 0.00000 0.08377 0.08360 2.06017 D13 0.00048 -0.00001 0.00000 -0.00425 -0.00426 -0.00378 D14 -2.56302 0.00003 0.00000 -0.00767 -0.00748 -2.57050 D15 1.94860 0.00018 0.00000 -0.01145 -0.01124 1.93737 D16 2.56273 -0.00003 0.00000 0.01033 0.01012 2.57285 D17 -0.00076 0.00000 0.00000 0.00690 0.00690 0.00614 D18 -1.77232 0.00015 0.00000 0.00312 0.00314 -1.76918 D19 -1.94787 -0.00018 0.00000 0.00490 0.00467 -1.94320 D20 1.77183 -0.00014 0.00000 0.00147 0.00145 1.77327 D21 0.00026 0.00000 0.00000 -0.00231 -0.00231 -0.00204 D22 -1.02213 -0.00005 0.00000 0.00752 0.00810 -1.01403 D23 1.09449 -0.00002 0.00000 0.00683 0.00734 1.10183 D24 3.13918 -0.00003 0.00000 0.00652 0.00715 -3.13686 D25 -3.04727 0.00001 0.00000 0.00414 0.00420 -3.04307 D26 -0.93065 0.00004 0.00000 0.00345 0.00344 -0.92721 D27 1.11404 0.00003 0.00000 0.00314 0.00325 1.11729 D28 0.99249 -0.00003 0.00000 0.00346 0.00330 0.99580 D29 3.10912 0.00000 0.00000 0.00277 0.00254 3.11166 D30 -1.12938 -0.00001 0.00000 0.00246 0.00235 -1.12703 D31 1.02163 0.00005 0.00000 -0.00318 -0.00375 1.01789 D32 -1.09495 0.00001 0.00000 -0.00294 -0.00343 -1.09838 D33 -3.13960 0.00002 0.00000 -0.00287 -0.00349 3.14009 D34 -0.99294 0.00003 0.00000 0.00048 0.00064 -0.99230 D35 -3.10952 0.00000 0.00000 0.00072 0.00095 -3.10857 D36 1.12901 0.00001 0.00000 0.00080 0.00090 1.12991 D37 3.04679 -0.00001 0.00000 0.00003 -0.00004 3.04676 D38 0.93021 -0.00004 0.00000 0.00027 0.00028 0.93049 D39 -1.11444 -0.00003 0.00000 0.00034 0.00022 -1.11422 D40 -0.00015 0.00000 0.00000 0.00137 0.00137 0.00122 D41 -2.89503 0.00002 0.00000 -0.00258 -0.00253 -2.89755 D42 2.89487 -0.00002 0.00000 0.00397 0.00392 2.89880 D43 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 D44 1.14717 -0.00004 0.00000 0.00237 0.00223 1.14940 D45 2.98571 0.00000 0.00000 0.00349 0.00343 2.98913 D46 -0.58546 0.00000 0.00000 -0.00146 -0.00147 -0.58693 D47 -1.74697 -0.00003 0.00000 -0.00024 -0.00033 -1.74730 D48 0.09156 0.00001 0.00000 0.00088 0.00087 0.09244 D49 2.80359 0.00002 0.00000 -0.00407 -0.00403 2.79956 D50 -1.14730 0.00004 0.00000 -0.00145 -0.00130 -1.14860 D51 -2.98602 0.00000 0.00000 -0.00063 -0.00057 -2.98659 D52 0.58601 0.00000 0.00000 -0.00351 -0.00351 0.58250 D53 1.74669 0.00003 0.00000 0.00254 0.00263 1.74933 D54 -0.09203 -0.00001 0.00000 0.00335 0.00336 -0.08867 D55 -2.80319 -0.00002 0.00000 0.00047 0.00043 -2.80276 D56 1.21635 0.00003 0.00000 0.00078 0.00084 1.21719 D57 -2.95951 0.00002 0.00000 0.00125 0.00128 -2.95823 D58 -0.95952 0.00002 0.00000 0.00088 0.00091 -0.95861 D59 -0.55546 0.00000 0.00000 0.00585 0.00589 -0.54958 D60 1.55185 -0.00001 0.00000 0.00633 0.00632 1.55818 D61 -2.73134 -0.00001 0.00000 0.00596 0.00596 -2.72539 D62 3.00408 -0.00001 0.00000 0.00288 0.00292 3.00700 D63 -1.17179 -0.00002 0.00000 0.00336 0.00336 -1.16843 D64 0.82820 -0.00002 0.00000 0.00298 0.00299 0.83119 D65 0.95917 -0.00002 0.00000 0.00267 0.00263 0.96180 D66 2.95911 -0.00001 0.00000 0.00265 0.00262 2.96174 D67 -1.21674 -0.00003 0.00000 0.00303 0.00296 -1.21378 D68 2.73028 0.00001 0.00000 0.00369 0.00369 2.73397 D69 -1.55295 0.00001 0.00000 0.00367 0.00368 -1.54928 D70 0.55437 0.00000 0.00000 0.00405 0.00402 0.55839 D71 -0.82842 0.00002 0.00000 -0.00093 -0.00094 -0.82937 D72 1.17152 0.00002 0.00000 -0.00095 -0.00095 1.17057 D73 -3.00434 0.00001 0.00000 -0.00057 -0.00061 -3.00495 D74 0.00064 0.00000 0.00000 -0.00579 -0.00579 -0.00515 D75 -2.09579 0.00002 0.00000 -0.00638 -0.00635 -2.10214 D76 2.16915 0.00003 0.00000 -0.00608 -0.00607 2.16308 D77 -2.16788 -0.00003 0.00000 -0.00545 -0.00547 -2.17335 D78 2.01887 0.00000 0.00000 -0.00604 -0.00603 2.01285 D79 0.00063 0.00000 0.00000 -0.00575 -0.00575 -0.00512 D80 2.09713 -0.00002 0.00000 -0.00584 -0.00586 2.09128 D81 0.00070 0.00000 0.00000 -0.00642 -0.00642 -0.00571 D82 -2.01754 0.00000 0.00000 -0.00613 -0.00613 -2.02367 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300742 0.001800 NO RMS Displacement 0.039336 0.001200 NO Predicted change in Energy=-9.020912D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.802947 -1.148775 -0.182103 2 6 0 2.554052 -0.002449 0.197295 3 1 0 2.706862 -0.003646 1.282313 4 1 0 3.526873 -0.001963 -0.322505 5 8 0 1.803572 1.146100 -0.178523 6 6 0 0.713833 0.691476 -0.910102 7 1 0 0.368492 1.345681 -1.698387 8 6 0 0.711074 -0.690817 -0.910253 9 1 0 0.367263 -1.341366 -1.702445 10 6 0 -0.757216 -0.704982 1.524535 11 6 0 -0.759168 0.706321 1.524912 12 6 0 -1.096595 1.367288 0.357871 13 6 0 -1.091658 -1.365362 0.355795 14 1 0 -0.284900 -1.245199 2.341380 15 1 0 -0.288252 1.247200 2.342167 16 1 0 -0.960800 2.446343 0.303702 17 1 0 -0.955158 -2.444350 0.301574 18 6 0 -2.116803 -0.778927 -0.593281 19 1 0 -1.964452 -1.173224 -1.607020 20 1 0 -3.108692 -1.139148 -0.287550 21 6 0 -2.116709 0.778987 -0.594996 22 1 0 -3.110427 1.139760 -0.295687 23 1 0 -1.959133 1.171288 -1.608754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.422028 0.000000 3 H 2.067099 1.095727 0.000000 4 H 2.075286 1.102984 1.802183 0.000000 5 O 2.294879 1.422542 2.066855 2.075704 0.000000 6 C 2.258910 2.257048 3.043360 2.956235 1.389037 7 H 3.252551 3.191823 4.021596 3.699266 2.099827 8 C 1.390005 2.257671 3.043472 2.957819 2.259037 9 H 2.099934 3.191200 4.021443 3.698834 3.251586 10 C 3.108698 3.635879 3.542652 4.717967 3.589506 11 C 3.594400 3.639004 3.546304 4.720674 3.108494 12 C 3.876788 3.902459 4.147329 4.869724 2.957636 13 C 2.952115 3.895363 4.140225 4.863104 3.869793 14 H 3.276640 3.768444 3.407891 4.813682 4.053386 15 H 4.060265 3.773698 3.414472 4.818306 3.277168 16 H 4.560612 4.285101 4.517950 5.150296 3.092721 17 H 3.085385 4.276483 4.508800 5.142308 4.553286 18 C 3.958572 4.800501 5.233226 5.703339 4.387151 19 H 4.027937 5.004312 5.615811 5.759903 4.649502 20 H 4.912780 5.796018 6.129805 6.732395 5.418910 21 C 4.387534 4.801497 5.234849 5.703872 3.959397 22 H 5.421396 5.799482 6.135007 6.734835 4.915399 23 H 4.644488 5.000831 5.613399 5.755625 4.025437 6 7 8 9 10 6 C 0.000000 7 H 1.081036 0.000000 8 C 1.382296 2.210394 0.000000 9 H 2.209155 2.687050 1.081198 0.000000 10 C 3.168838 3.982420 2.843285 3.476038 0.000000 11 C 2.845917 3.474199 3.169170 3.984684 1.411305 12 C 2.311303 2.524905 3.018543 3.704671 2.402205 13 C 3.015439 3.701548 2.303852 2.522971 1.383440 14 H 3.914116 4.843480 3.445637 4.097205 1.087267 15 H 3.448225 4.094764 3.915712 4.846573 2.167825 16 H 2.712429 2.643263 3.756411 4.487218 3.385666 17 H 3.753277 4.485111 2.705500 2.642245 2.135466 18 C 3.205457 3.451363 2.846950 2.777979 2.517755 19 H 3.337065 3.434509 2.806535 2.339716 3.388702 20 H 4.283742 4.500628 3.896072 3.758336 3.000265 21 C 2.849371 2.777561 3.202510 3.448545 2.922806 22 H 3.899157 3.756707 4.281656 4.497698 3.500555 23 H 2.804118 2.335869 3.329466 3.425541 3.844801 11 12 13 14 15 11 C 0.000000 12 C 1.383011 0.000000 13 C 2.401927 2.732655 0.000000 14 H 2.167943 3.379089 2.146589 0.000000 15 H 1.087299 2.145990 3.378849 2.492402 0.000000 16 H 2.135342 1.088914 3.814307 4.270416 2.458781 17 H 3.385512 3.814676 1.088938 2.459272 4.270401 18 C 2.921621 2.559639 1.515116 3.490775 4.008197 19 H 3.846348 3.326886 2.156694 4.291378 4.925868 20 H 3.494429 3.278311 2.129200 3.859574 4.534859 21 C 2.518374 1.514822 2.559876 4.009383 3.491333 22 H 3.005140 2.129419 3.282605 4.541558 3.864516 23 H 3.387621 2.156386 3.323637 4.924025 4.290383 16 17 18 19 20 16 H 0.000000 17 H 4.890696 0.000000 18 C 3.541650 2.218968 0.000000 19 H 4.214195 2.505427 1.098338 0.000000 20 H 4.221228 2.586180 1.098670 1.746840 0.000000 21 C 2.218978 3.541600 1.557914 2.204201 2.181237 22 H 2.585986 4.224659 2.181103 2.895297 2.278924 23 H 2.505978 4.210719 2.204401 2.344518 2.899170 21 22 23 21 C 0.000000 22 H 1.098735 0.000000 23 H 1.098380 1.746602 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 8 0 1.817894 -1.146921 -0.129413 2 6 0 2.551929 0.001326 0.276648 3 1 0 2.661253 0.003154 1.366906 4 1 0 3.544747 0.001665 -0.203858 5 8 0 1.815761 1.147955 -0.131916 6 6 0 0.756650 0.690064 -0.905248 7 1 0 0.442347 1.341777 -1.708443 8 6 0 0.755475 -0.692227 -0.901833 9 1 0 0.444342 -1.345271 -1.705399 10 6 0 -0.808937 -0.701858 1.472360 11 6 0 -0.812511 0.709438 1.468904 12 6 0 -1.103777 1.366933 0.287556 13 6 0 -1.095648 -1.365705 0.292949 14 1 0 -0.369031 -1.239350 2.308862 15 1 0 -0.375251 1.253036 2.302884 16 1 0 -0.967155 2.446011 0.235987 17 1 0 -0.955861 -2.444659 0.247096 18 6 0 -2.082709 -0.783027 -0.697895 19 1 0 -1.889514 -1.179781 -1.703682 20 1 0 -3.085614 -1.143683 -0.431090 21 6 0 -2.084322 0.774875 -0.703749 22 1 0 -3.089618 1.135193 -0.445353 23 1 0 -1.886801 1.164723 -1.711440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9398850 0.9974924 0.9284132 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 648.5611259105 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\ct1515\Transition State\Q2\endo (Need B3 level)\DONE\Opt Endo to TS B31g 2-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001380 0.000526 -0.000532 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) = -500.490422625 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 8 0.000033697 -0.000501241 0.000793764 2 6 0.000056671 0.000073358 0.000167902 3 1 -0.000089064 -0.000010645 -0.000217638 4 1 -0.000220138 0.000012237 -0.000314095 5 8 0.000324037 0.000442082 0.000783718 6 6 -0.000315741 0.000032351 -0.000498802 7 1 -0.000169101 -0.000024527 0.000054753 8 6 0.000077545 -0.000042044 -0.000686407 9 1 -0.000223583 0.000008177 0.000113197 10 6 -0.000094758 -0.000209509 -0.000209534 11 6 -0.000118673 0.000165407 -0.000069347 12 6 0.000048171 0.000079563 0.000065908 13 6 -0.000093421 -0.000024138 0.000223248 14 1 0.000144159 0.000006176 -0.000064755 15 1 0.000124731 -0.000002669 -0.000059768 16 1 0.000007825 -0.000006301 0.000005279 17 1 0.000063982 0.000019288 -0.000030483 18 6 0.000268992 0.000064053 -0.000072802 19 1 0.000005817 0.000020875 0.000003269 20 1 -0.000000521 -0.000022709 0.000036140 21 6 0.000147903 -0.000082172 -0.000062682 22 1 0.000012368 0.000024444 0.000031207 23 1 0.000009102 -0.000022056 0.000007931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793764 RMS 0.000220142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522951 RMS 0.000108133 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 -0.00011 0.00025 0.00191 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02302 Eigenvalues --- 0.02370 0.02528 0.02831 0.03218 0.03484 Eigenvalues --- 0.03607 0.04080 0.04363 0.04643 0.05187 Eigenvalues --- 0.05189 0.05474 0.07201 0.07206 0.07504 Eigenvalues --- 0.07548 0.07929 0.08525 0.09190 0.09482 Eigenvalues --- 0.09511 0.10039 0.10655 0.10963 0.11805 Eigenvalues --- 0.11873 0.12670 0.14569 0.18630 0.18994 Eigenvalues --- 0.23391 0.25508 0.25889 0.25956 0.28655 Eigenvalues --- 0.29608 0.29903 0.30414 0.31512 0.31905 Eigenvalues --- 0.32033 0.32720 0.33948 0.35264 0.35273 Eigenvalues --- 0.35973 0.36063 0.37400 0.38791 0.39098 Eigenvalues --- 0.41542 0.41666 0.43846 Eigenvectors required to have negative eigenvalues: R11 R9 D16 D14 D5 1 0.56191 0.56177 0.17467 -0.17460 0.15247 D10 R8 D52 D46 D59 1 -0.15215 -0.12432 -0.11771 0.11763 0.11197 RFO step: Lambda0=8.474525862D-09 Lambda=-4.76817099D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06040070 RMS(Int)= 0.02717431 Iteration 2 RMS(Cart)= 0.03652420 RMS(Int)= 0.00374035 Iteration 3 RMS(Cart)= 0.00187690 RMS(Int)= 0.00333561 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00333561 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00333561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68724 0.00012 0.00000 -0.00038 -0.00139 2.68585 R2 2.62673 0.00036 0.00000 -0.00060 -0.00087 2.62586 R3 2.07062 -0.00023 0.00000 -0.00674 -0.00674 2.06389 R4 2.08434 -0.00005 0.00000 0.00877 0.00877 2.09311 R5 2.68821 0.00002 0.00000 -0.00875 -0.00894 2.67928 R6 2.62490 0.00052 0.00000 0.01399 0.01475 2.63965 R7 2.04286 0.00000 0.00000 0.00240 0.00240 2.04526 R8 2.61216 0.00020 0.00000 0.00162 0.00122 2.61338 R9 4.36773 -0.00028 0.00000 -0.07355 -0.07381 4.29392 R10 2.04317 -0.00002 0.00000 -0.00002 -0.00002 2.04315 R11 4.35365 -0.00028 0.00000 0.03516 0.03474 4.38839 R12 2.66698 0.00019 0.00000 -0.00035 -0.00114 2.66584 R13 2.61432 -0.00021 0.00000 -0.00444 -0.00481 2.60951 R14 2.05464 0.00001 0.00000 -0.00053 -0.00053 2.05410 R15 2.61351 -0.00011 0.00000 0.00221 0.00182 2.61533 R16 2.05470 0.00001 0.00000 -0.00103 -0.00103 2.05366 R17 2.05775 -0.00001 0.00000 0.00033 0.00033 2.05808 R18 2.86260 -0.00008 0.00000 0.00144 0.00221 2.86481 R19 2.05779 -0.00001 0.00000 -0.00009 -0.00009 2.05771 R20 2.86315 -0.00012 0.00000 -0.00295 -0.00222 2.86093 R21 2.07556 -0.00001 0.00000 0.00037 0.00037 2.07593 R22 2.07618 0.00002 0.00000 0.00064 0.00064 2.07683 R23 2.94403 0.00001 0.00000 -0.00047 0.00147 2.94550 R24 2.07631 0.00001 0.00000 -0.00041 -0.00041 2.07590 R25 2.07564 -0.00001 0.00000 -0.00004 -0.00004 2.07560 A1 1.86406 -0.00026 0.00000 -0.01864 -0.04202 1.82204 A2 1.91450 -0.00014 0.00000 -0.00963 -0.00450 1.91000 A3 1.91823 -0.00017 0.00000 0.00501 0.00898 1.92720 A4 1.87729 0.00041 0.00000 -0.00683 -0.02529 1.85200 A5 1.92161 0.00022 0.00000 0.00744 0.00717 1.92878 A6 1.91353 -0.00014 0.00000 -0.00154 0.00357 1.91710 A7 1.91819 -0.00018 0.00000 0.00517 0.00908 1.92727 A8 1.86374 -0.00028 0.00000 -0.01599 -0.03727 1.82647 A9 2.02262 0.00006 0.00000 0.01165 0.01470 2.03732 A10 1.90595 0.00003 0.00000 -0.00981 -0.01541 1.89054 A11 1.80275 -0.00016 0.00000 -0.02531 -0.02122 1.78153 A12 2.21987 -0.00002 0.00000 -0.00636 -0.00532 2.21454 A13 1.54365 -0.00001 0.00000 0.01633 0.01591 1.55956 A14 1.86595 0.00002 0.00000 0.01498 0.01502 1.88097 A15 1.90481 0.00008 0.00000 0.00010 -0.00666 1.89816 A16 2.02125 0.00005 0.00000 0.02254 0.02505 2.04630 A17 1.80320 -0.00022 0.00000 -0.03152 -0.02792 1.77529 A18 2.21731 0.00000 0.00000 0.01373 0.01443 2.23174 A19 1.86951 0.00000 0.00000 -0.01309 -0.01276 1.85675 A20 1.54845 -0.00003 0.00000 -0.02029 -0.02046 1.52798 A21 2.06830 0.00003 0.00000 0.00331 0.00387 2.07217 A22 2.09123 0.00000 0.00000 -0.00140 -0.00177 2.08946 A23 2.09732 -0.00004 0.00000 -0.00139 -0.00165 2.09568 A24 2.06921 0.00000 0.00000 -0.00350 -0.00299 2.06621 A25 2.09100 0.00002 0.00000 0.00042 0.00007 2.09107 A26 2.09693 -0.00003 0.00000 0.00119 0.00094 2.09787 A27 1.70326 -0.00004 0.00000 0.00170 0.00243 1.70569 A28 1.73633 0.00001 0.00000 0.00132 0.00154 1.73787 A29 1.63970 -0.00005 0.00000 0.01589 0.01488 1.65458 A30 2.07732 0.00001 0.00000 -0.00266 -0.00326 2.07406 A31 2.10539 -0.00002 0.00000 -0.00279 -0.00323 2.10216 A32 2.02365 0.00004 0.00000 -0.00232 -0.00143 2.02222 A33 1.70654 -0.00004 0.00000 -0.02290 -0.02216 1.68437 A34 1.73622 -0.00002 0.00000 0.00000 0.00028 1.73649 A35 1.64274 -0.00005 0.00000 -0.00453 -0.00557 1.63717 A36 2.07687 0.00001 0.00000 0.00124 0.00046 2.07733 A37 2.10366 0.00000 0.00000 0.00877 0.00826 2.11191 A38 2.02322 0.00003 0.00000 0.00185 0.00273 2.02595 A39 1.92341 0.00000 0.00000 -0.00094 -0.00084 1.92257 A40 1.88560 -0.00005 0.00000 0.00217 0.00229 1.88790 A41 1.96894 0.00005 0.00000 0.00006 -0.00031 1.96862 A42 1.83834 0.00002 0.00000 -0.00163 -0.00169 1.83665 A43 1.93689 -0.00001 0.00000 0.00064 0.00089 1.93778 A44 1.90523 -0.00001 0.00000 -0.00036 -0.00039 1.90484 A45 1.96894 0.00002 0.00000 -0.00029 -0.00060 1.96835 A46 1.88618 -0.00003 0.00000 -0.00086 -0.00078 1.88540 A47 1.92330 0.00000 0.00000 -0.00111 -0.00101 1.92229 A48 1.90498 0.00000 0.00000 0.00181 0.00176 1.90674 A49 1.93712 0.00000 0.00000 -0.00101 -0.00078 1.93635 A50 1.83786 0.00001 0.00000 0.00163 0.00158 1.83944 D1 2.20110 0.00015 0.00000 0.34785 0.34470 2.54579 D2 -1.96701 0.00023 0.00000 0.35410 0.35647 -1.61054 D3 0.12090 0.00016 0.00000 0.35913 0.35735 0.47825 D4 -0.07325 -0.00011 0.00000 -0.24115 -0.23791 -0.31115 D5 2.56531 0.00010 0.00000 -0.17821 -0.17655 2.38876 D6 -2.05801 -0.00003 0.00000 -0.21110 -0.20796 -2.26598 D7 -0.12315 -0.00013 0.00000 -0.34213 -0.34048 -0.46363 D8 -2.20396 -0.00012 0.00000 -0.32569 -0.32252 -2.52647 D9 1.96479 -0.00020 0.00000 -0.33721 -0.33967 1.62512 D10 -2.56848 -0.00008 0.00000 0.20586 0.20546 -2.36302 D11 0.07919 0.00004 0.00000 0.19596 0.19327 0.27246 D12 2.06017 -0.00001 0.00000 0.19674 0.19419 2.25437 D13 -0.00378 0.00005 0.00000 0.02871 0.02898 0.02520 D14 -2.57050 -0.00021 0.00000 -0.04575 -0.04362 -2.61412 D15 1.93737 -0.00017 0.00000 -0.01413 -0.01208 1.92529 D16 2.57285 0.00022 0.00000 0.02370 0.02194 2.59479 D17 0.00614 -0.00004 0.00000 -0.05075 -0.05067 -0.04453 D18 -1.76918 0.00000 0.00000 -0.01914 -0.01913 -1.78831 D19 -1.94320 0.00021 0.00000 0.05509 0.05333 -1.88987 D20 1.77327 -0.00004 0.00000 -0.01936 -0.01928 1.75400 D21 -0.00204 -0.00001 0.00000 0.01226 0.01226 0.01022 D22 -1.01403 0.00002 0.00000 0.01031 0.01379 -1.00024 D23 1.10183 0.00002 0.00000 0.00834 0.01144 1.11327 D24 -3.13686 0.00005 0.00000 0.00972 0.01363 -3.12323 D25 -3.04307 -0.00003 0.00000 -0.00361 -0.00325 -3.04632 D26 -0.92721 -0.00003 0.00000 -0.00558 -0.00560 -0.93280 D27 1.11729 0.00001 0.00000 -0.00420 -0.00341 1.11388 D28 0.99580 -0.00001 0.00000 -0.00594 -0.00705 0.98874 D29 3.11166 0.00000 0.00000 -0.00791 -0.00940 3.10226 D30 -1.12703 0.00003 0.00000 -0.00653 -0.00721 -1.13424 D31 1.01789 -0.00001 0.00000 -0.03456 -0.03836 0.97953 D32 -1.09838 -0.00001 0.00000 -0.02948 -0.03291 -1.13129 D33 3.14009 -0.00003 0.00000 -0.03036 -0.03451 3.10558 D34 -0.99230 0.00000 0.00000 -0.01512 -0.01405 -1.00635 D35 -3.10857 0.00001 0.00000 -0.01005 -0.00859 -3.11716 D36 1.12991 -0.00001 0.00000 -0.01093 -0.01020 1.11971 D37 3.04676 0.00001 0.00000 -0.01932 -0.01949 3.02727 D38 0.93049 0.00002 0.00000 -0.01425 -0.01403 0.91646 D39 -1.11422 0.00000 0.00000 -0.01513 -0.01564 -1.12986 D40 0.00122 -0.00001 0.00000 -0.01183 -0.01182 -0.01060 D41 -2.89755 0.00004 0.00000 -0.00337 -0.00306 -2.90061 D42 2.89880 -0.00006 0.00000 -0.00964 -0.00995 2.88884 D43 0.00002 0.00000 0.00000 -0.00117 -0.00119 -0.00117 D44 1.14940 0.00002 0.00000 0.00400 0.00296 1.15236 D45 2.98913 -0.00002 0.00000 -0.00966 -0.01006 2.97908 D46 -0.58693 0.00010 0.00000 0.02150 0.02153 -0.56539 D47 -1.74730 0.00006 0.00000 0.00180 0.00110 -1.74620 D48 0.09244 0.00002 0.00000 -0.01186 -0.01192 0.08052 D49 2.79956 0.00014 0.00000 0.01930 0.01967 2.81923 D50 -1.14860 0.00000 0.00000 -0.00774 -0.00684 -1.15543 D51 -2.98659 0.00001 0.00000 -0.00956 -0.00918 -2.99577 D52 0.58250 -0.00008 0.00000 0.01151 0.01153 0.59404 D53 1.74933 -0.00004 0.00000 -0.01635 -0.01576 1.73356 D54 -0.08867 -0.00004 0.00000 -0.01817 -0.01811 -0.10677 D55 -2.80276 -0.00013 0.00000 0.00290 0.00261 -2.80015 D56 1.21719 -0.00001 0.00000 -0.01123 -0.01093 1.20626 D57 -2.95823 -0.00001 0.00000 -0.00973 -0.00963 -2.96786 D58 -0.95861 -0.00002 0.00000 -0.00885 -0.00871 -0.96732 D59 -0.54958 0.00008 0.00000 -0.02252 -0.02234 -0.57192 D60 1.55818 0.00007 0.00000 -0.02102 -0.02104 1.53714 D61 -2.72539 0.00007 0.00000 -0.02015 -0.02012 -2.74550 D62 3.00700 -0.00001 0.00000 -0.00200 -0.00180 3.00520 D63 -1.16843 -0.00001 0.00000 -0.00049 -0.00049 -1.16892 D64 0.83119 -0.00002 0.00000 0.00038 0.00043 0.83162 D65 0.96180 0.00000 0.00000 -0.00369 -0.00380 0.95800 D66 2.96174 0.00000 0.00000 -0.00493 -0.00498 2.95676 D67 -1.21378 -0.00002 0.00000 -0.00385 -0.00409 -1.21787 D68 2.73397 -0.00007 0.00000 -0.03174 -0.03184 2.70213 D69 -1.54928 -0.00007 0.00000 -0.03297 -0.03302 -1.58230 D70 0.55839 -0.00009 0.00000 -0.03190 -0.03214 0.52626 D71 -0.82937 0.00004 0.00000 -0.00170 -0.00173 -0.83110 D72 1.17057 0.00004 0.00000 -0.00293 -0.00291 1.16766 D73 -3.00495 0.00002 0.00000 -0.00186 -0.00202 -3.00697 D74 -0.00515 0.00001 0.00000 0.03065 0.03062 0.02547 D75 -2.10214 0.00004 0.00000 0.03068 0.03078 -2.07137 D76 2.16308 0.00002 0.00000 0.02820 0.02826 2.19134 D77 -2.17335 -0.00002 0.00000 0.03136 0.03128 -2.14207 D78 2.01285 0.00001 0.00000 0.03138 0.03144 2.04428 D79 -0.00512 0.00000 0.00000 0.02891 0.02892 0.02380 D80 2.09128 -0.00003 0.00000 0.03319 0.03305 2.12433 D81 -0.00571 0.00000 0.00000 0.03321 0.03321 0.02749 D82 -2.02367 -0.00001 0.00000 0.03074 0.03069 -1.99299 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.639449 0.001800 NO RMS Displacement 0.093676 0.001200 NO Predicted change in Energy=-4.752742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.766801 -1.126151 -0.008587 2 6 0 2.606199 0.011612 0.136234 3 1 0 3.045244 0.014377 1.136259 4 1 0 3.400077 0.006996 -0.636144 5 8 0 1.766675 1.142872 -0.023890 6 6 0 0.715693 0.692121 -0.826032 7 1 0 0.410653 1.339573 -1.637906 8 6 0 0.733182 -0.690709 -0.828863 9 1 0 0.413528 -1.356894 -1.618159 10 6 0 -0.823510 -0.710279 1.538171 11 6 0 -0.812823 0.700380 1.537837 12 6 0 -1.105555 1.360276 0.357063 13 6 0 -1.137062 -1.371907 0.367358 14 1 0 -0.375201 -1.252338 2.366862 15 1 0 -0.357816 1.237387 2.365860 16 1 0 -0.966221 2.439389 0.309957 17 1 0 -0.999223 -2.450870 0.317103 18 6 0 -2.113280 -0.778693 -0.626175 19 1 0 -1.911927 -1.168246 -1.633391 20 1 0 -3.120525 -1.138441 -0.373467 21 6 0 -2.110443 0.779978 -0.618480 22 1 0 -3.107890 1.142540 -0.334943 23 1 0 -1.931569 1.177259 -1.626729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421290 0.000000 3 H 2.060556 1.092162 0.000000 4 H 2.084572 1.107624 1.807587 0.000000 5 O 2.269074 1.417812 2.062568 2.081603 0.000000 6 C 2.253699 2.227794 3.120374 2.776936 1.396843 7 H 3.251709 3.119531 4.048852 3.422856 2.117199 8 C 1.389543 2.221004 3.115201 2.763379 2.253465 9 H 2.115493 3.123861 4.048843 3.426956 3.259068 10 C 3.045509 3.774846 3.956504 4.804251 3.547290 11 C 3.518821 3.758804 3.939105 4.791190 3.047720 12 C 3.816601 3.955348 4.432575 4.808175 2.905528 13 C 2.938393 3.997443 4.472659 4.847064 3.861201 14 H 3.201071 3.932177 3.849466 4.985648 4.005041 15 H 3.967153 3.906295 3.819488 4.964640 3.198952 16 H 4.503771 4.322785 4.759759 5.086865 3.043210 17 H 3.084127 4.369851 4.806887 5.128706 4.547685 18 C 3.944258 4.845548 5.508675 5.569067 4.371407 19 H 4.021790 4.993706 5.800267 5.531101 4.632911 20 H 4.900943 5.863257 6.451741 6.625653 5.404749 21 C 4.363292 4.838047 5.499669 5.564499 3.939197 22 H 5.386658 5.843956 6.426371 6.613155 4.884479 23 H 4.647798 5.005808 5.809911 5.547723 4.030792 6 7 8 9 10 6 C 0.000000 7 H 1.082304 0.000000 8 C 1.382944 2.209212 0.000000 9 H 2.217483 2.696540 1.081189 0.000000 10 C 3.150450 3.976496 2.833112 3.451202 0.000000 11 C 2.815015 3.462774 3.150639 3.961896 1.410700 12 C 2.272243 2.505836 2.998985 3.686750 2.400368 13 C 3.019453 3.710610 2.322237 2.519292 1.380894 14 H 3.894296 4.834639 3.428789 4.063670 1.086985 15 H 3.411438 4.078127 3.887683 4.816395 2.166874 16 H 2.678106 2.626699 3.739304 4.475835 3.383680 17 H 3.758469 4.491911 2.722614 2.633987 2.133433 18 C 3.194734 3.446866 2.855025 2.775447 2.520433 19 H 3.319213 3.418121 2.805692 2.333144 3.384256 20 H 4.274616 4.495395 3.906265 3.753200 3.018934 21 C 2.835109 2.776382 3.208330 3.454853 2.920310 22 H 3.881215 3.757217 4.284693 4.504908 3.487103 23 H 2.807930 2.347866 3.350641 3.452750 3.848011 11 12 13 14 15 11 C 0.000000 12 C 1.383973 0.000000 13 C 2.401983 2.732384 0.000000 14 H 2.166080 3.376160 2.143069 0.000000 15 H 1.086752 2.146969 3.377816 2.489785 0.000000 16 H 2.134332 1.089090 3.815554 4.267201 2.457987 17 H 3.384569 3.812838 1.088892 2.455075 4.267557 18 C 2.926054 2.560753 1.513939 3.493355 4.012294 19 H 3.841416 3.317464 2.155200 4.286096 4.918976 20 H 3.515655 3.292016 2.130130 3.880616 4.558621 21 C 2.517907 1.515992 2.559288 4.006700 3.491018 22 H 2.995019 2.129701 3.271060 4.528000 3.855676 23 H 3.390204 2.156671 3.332547 4.926865 4.291978 16 17 18 19 20 16 H 0.000000 17 H 4.890375 0.000000 18 C 3.542335 2.219701 0.000000 19 H 4.205471 2.506507 1.098534 0.000000 20 H 4.231898 2.588297 1.099010 1.746141 0.000000 21 C 2.219208 3.542387 1.558692 2.205681 2.181887 22 H 2.585432 4.217136 2.182934 2.907925 2.281342 23 H 2.505119 4.220317 2.204512 2.345597 2.889074 21 22 23 21 C 0.000000 22 H 1.098520 0.000000 23 H 1.098360 1.747469 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 8 0 1.778741 -1.138590 -0.041141 2 6 0 2.622239 -0.009020 0.139549 3 1 0 3.038498 -0.024104 1.149162 4 1 0 3.433381 -0.007817 -0.614690 5 8 0 1.794156 1.130356 -0.022597 6 6 0 0.758642 0.698896 -0.854898 7 1 0 0.476436 1.360390 -1.663704 8 6 0 0.766930 -0.683830 -0.877959 9 1 0 0.460806 -1.336028 -1.684120 10 6 0 -0.843142 -0.727390 1.452769 11 6 0 -0.823004 0.683010 1.473717 12 6 0 -1.084455 1.362306 0.296610 13 6 0 -1.134483 -1.369442 0.265436 14 1 0 -0.417382 -1.284761 2.283193 15 1 0 -0.383308 1.204523 2.319720 16 1 0 -0.936865 2.440990 0.268763 17 1 0 -1.002767 -2.448488 0.202218 18 6 0 -2.083921 -0.754777 -0.740926 19 1 0 -1.862389 -1.130827 -1.749037 20 1 0 -3.099025 -1.111125 -0.516418 21 6 0 -2.070822 0.803551 -0.709921 22 1 0 -3.071993 1.168894 -0.443600 23 1 0 -1.866471 1.214404 -1.707836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9676424 0.9966939 0.9246129 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 649.5275149846 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\ct1515\Transition State\Q2\endo (Need B3 level)\DONE\Opt Endo to TS B31g 2-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.008545 0.000693 0.003424 Ang= -1.06 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) = -500.490088998 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 8 0.005552481 -0.001407154 -0.001240736 2 6 -0.001505927 -0.000646441 0.002663042 3 1 -0.000642287 0.000274999 0.000522832 4 1 -0.002027551 -0.000212593 0.000147923 5 8 0.002640601 0.001815410 -0.001054401 6 6 -0.000311391 0.001499809 -0.001096054 7 1 -0.000182145 0.000091860 0.000134986 8 6 -0.004093986 -0.001385531 -0.000069009 9 1 0.000186717 0.000069906 -0.000253116 10 6 -0.000304187 0.000047078 0.000892956 11 6 -0.000081834 0.000261703 -0.000238228 12 6 -0.000419597 0.000022299 0.000308086 13 6 0.000548868 -0.000428755 -0.000781601 14 1 0.000061183 0.000001350 -0.000022898 15 1 0.000196227 -0.000021118 -0.000052916 16 1 0.000105016 -0.000060978 -0.000186383 17 1 -0.000316128 -0.000035851 0.000043436 18 6 -0.000269040 0.000461965 -0.000005224 19 1 0.000062803 0.000115184 0.000101294 20 1 0.000144606 -0.000000180 0.000049658 21 6 0.000614081 -0.000333047 -0.000029099 22 1 0.000046733 -0.000024188 0.000105801 23 1 -0.000005241 -0.000105727 0.000059652 ------------------------------------------------------------------- Cartesian Forces: Max 0.005552481 RMS 0.001118279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002889912 RMS 0.000509237 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 0.00024 0.00175 0.00262 0.00416 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02302 Eigenvalues --- 0.02369 0.02528 0.02831 0.03218 0.03485 Eigenvalues --- 0.03607 0.04079 0.04363 0.04640 0.05187 Eigenvalues --- 0.05188 0.05473 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08525 0.09186 0.09371 Eigenvalues --- 0.09516 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11870 0.12561 0.14559 0.18556 0.18964 Eigenvalues --- 0.22738 0.25277 0.25516 0.25886 0.28466 Eigenvalues --- 0.28655 0.29882 0.30409 0.31508 0.31807 Eigenvalues --- 0.31908 0.32729 0.33951 0.35260 0.35270 Eigenvalues --- 0.35972 0.36063 0.36960 0.38789 0.39044 Eigenvalues --- 0.41452 0.41530 0.43842 Eigenvectors required to have negative eigenvalues: R9 R11 D14 D16 D10 1 0.56336 0.56055 -0.17527 0.17426 -0.15608 D5 R8 D52 D46 D59 1 0.15399 -0.12357 -0.11776 0.11776 0.11204 RFO step: Lambda0=7.874648320D-06 Lambda=-1.32826401D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05132050 RMS(Int)= 0.00314819 Iteration 2 RMS(Cart)= 0.00383297 RMS(Int)= 0.00102909 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00102908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68585 -0.00092 0.00000 -0.00136 -0.00171 2.68414 R2 2.62586 0.00289 0.00000 0.00831 0.00814 2.63399 R3 2.06389 0.00022 0.00000 0.00322 0.00322 2.06711 R4 2.09311 -0.00155 0.00000 -0.00686 -0.00686 2.08625 R5 2.67928 0.00001 0.00000 0.00648 0.00650 2.68578 R6 2.63965 0.00125 0.00000 -0.00671 -0.00640 2.63325 R7 2.04526 0.00001 0.00000 -0.00169 -0.00169 2.04357 R8 2.61338 0.00183 0.00000 0.00124 0.00112 2.61450 R9 4.29392 -0.00025 0.00000 0.05366 0.05360 4.34752 R10 2.04315 0.00009 0.00000 0.00022 0.00022 2.04337 R11 4.38839 -0.00021 0.00000 -0.03108 -0.03122 4.35717 R12 2.66584 0.00045 0.00000 0.00226 0.00198 2.66781 R13 2.60951 0.00079 0.00000 0.00373 0.00361 2.61313 R14 2.05410 0.00001 0.00000 0.00020 0.00020 2.05431 R15 2.61533 0.00001 0.00000 -0.00218 -0.00233 2.61300 R16 2.05366 0.00003 0.00000 0.00065 0.00065 2.05431 R17 2.05808 -0.00004 0.00000 -0.00039 -0.00039 2.05769 R18 2.86481 -0.00031 0.00000 -0.00296 -0.00270 2.86211 R19 2.05771 -0.00001 0.00000 0.00004 0.00004 2.05775 R20 2.86093 -0.00001 0.00000 0.00098 0.00120 2.86213 R21 2.07593 -0.00012 0.00000 -0.00034 -0.00034 2.07559 R22 2.07683 -0.00012 0.00000 -0.00058 -0.00058 2.07625 R23 2.94550 -0.00020 0.00000 -0.00290 -0.00228 2.94322 R24 2.07590 -0.00002 0.00000 0.00044 0.00044 2.07634 R25 2.07560 -0.00009 0.00000 -0.00025 -0.00025 2.07534 A1 1.82204 -0.00065 0.00000 0.03532 0.02783 1.84987 A2 1.91000 -0.00003 0.00000 0.00351 0.00491 1.91491 A3 1.92720 -0.00154 0.00000 -0.01415 -0.01276 1.91444 A4 1.85200 0.00218 0.00000 0.02743 0.02182 1.87382 A5 1.92878 0.00108 0.00000 0.00258 0.00245 1.93123 A6 1.91710 -0.00032 0.00000 -0.00534 -0.00399 1.91311 A7 1.92727 -0.00134 0.00000 -0.01317 -0.01182 1.91545 A8 1.82647 -0.00055 0.00000 0.02914 0.02269 1.84916 A9 2.03732 0.00000 0.00000 -0.00728 -0.00648 2.03084 A10 1.89054 0.00016 0.00000 0.01356 0.01180 1.90235 A11 1.78153 -0.00008 0.00000 0.00304 0.00439 1.78592 A12 2.21454 -0.00014 0.00000 0.00543 0.00569 2.22024 A13 1.55956 0.00020 0.00000 -0.01207 -0.01222 1.54734 A14 1.88097 -0.00018 0.00000 -0.01203 -0.01205 1.86892 A15 1.89816 -0.00030 0.00000 0.00546 0.00326 1.90142 A16 2.04630 0.00020 0.00000 -0.01615 -0.01540 2.03090 A17 1.77529 0.00043 0.00000 0.01431 0.01529 1.79057 A18 2.23174 -0.00023 0.00000 -0.01008 -0.00998 2.22176 A19 1.85675 -0.00002 0.00000 0.01058 0.01071 1.86746 A20 1.52798 0.00032 0.00000 0.01575 0.01572 1.54370 A21 2.07217 -0.00014 0.00000 -0.00306 -0.00288 2.06929 A22 2.08946 0.00008 0.00000 0.00093 0.00080 2.09027 A23 2.09568 0.00004 0.00000 0.00071 0.00061 2.09629 A24 2.06621 0.00015 0.00000 0.00241 0.00257 2.06878 A25 2.09107 -0.00007 0.00000 -0.00086 -0.00096 2.09011 A26 2.09787 -0.00007 0.00000 -0.00087 -0.00095 2.09691 A27 1.70569 0.00019 0.00000 -0.00536 -0.00511 1.70058 A28 1.73787 -0.00017 0.00000 -0.00297 -0.00291 1.73496 A29 1.65458 -0.00011 0.00000 -0.00849 -0.00881 1.64577 A30 2.07406 0.00009 0.00000 0.00359 0.00336 2.07742 A31 2.10216 -0.00016 0.00000 0.00238 0.00221 2.10437 A32 2.02222 0.00010 0.00000 0.00132 0.00156 2.02378 A33 1.68437 0.00013 0.00000 0.01332 0.01355 1.69793 A34 1.73649 0.00008 0.00000 0.00061 0.00070 1.73719 A35 1.63717 -0.00011 0.00000 0.00329 0.00296 1.64013 A36 2.07733 0.00012 0.00000 0.00055 0.00027 2.07760 A37 2.11191 -0.00028 0.00000 -0.00444 -0.00460 2.10731 A38 2.02595 0.00013 0.00000 -0.00302 -0.00274 2.02321 A39 1.92257 -0.00004 0.00000 -0.00040 -0.00037 1.92220 A40 1.88790 -0.00009 0.00000 -0.00135 -0.00132 1.88658 A41 1.96862 0.00012 0.00000 0.00080 0.00069 1.96931 A42 1.83665 0.00006 0.00000 0.00124 0.00122 1.83788 A43 1.93778 -0.00005 0.00000 -0.00104 -0.00097 1.93681 A44 1.90484 -0.00002 0.00000 0.00078 0.00078 1.90562 A45 1.96835 0.00033 0.00000 0.00128 0.00121 1.96956 A46 1.88540 -0.00017 0.00000 -0.00077 -0.00075 1.88465 A47 1.92229 -0.00004 0.00000 0.00132 0.00133 1.92363 A48 1.90674 -0.00012 0.00000 -0.00135 -0.00138 1.90536 A49 1.93635 -0.00012 0.00000 0.00009 0.00015 1.93650 A50 1.83944 0.00009 0.00000 -0.00077 -0.00078 1.83866 D1 2.54579 -0.00049 0.00000 -0.18400 -0.18481 2.36098 D2 -1.61054 -0.00016 0.00000 -0.18762 -0.18680 -1.79734 D3 0.47825 -0.00131 0.00000 -0.19483 -0.19516 0.28309 D4 -0.31115 0.00141 0.00000 0.13468 0.13552 -0.17564 D5 2.38876 0.00070 0.00000 0.09264 0.09311 2.48187 D6 -2.26598 0.00135 0.00000 0.11446 0.11526 -2.15071 D7 -0.46363 0.00096 0.00000 0.18013 0.18037 -0.28326 D8 -2.52647 -0.00007 0.00000 0.16327 0.16416 -2.36231 D9 1.62512 -0.00033 0.00000 0.17228 0.17140 1.79653 D10 -2.36302 -0.00081 0.00000 -0.11695 -0.11675 -2.47976 D11 0.27246 -0.00081 0.00000 -0.09579 -0.09631 0.17616 D12 2.25437 -0.00099 0.00000 -0.10275 -0.10330 2.15106 D13 0.02520 -0.00044 0.00000 -0.02581 -0.02562 -0.00042 D14 -2.61412 0.00023 0.00000 0.02329 0.02389 -2.59023 D15 1.92529 -0.00009 0.00000 -0.00231 -0.00168 1.92361 D16 2.59479 -0.00038 0.00000 -0.00621 -0.00656 2.58823 D17 -0.04453 0.00029 0.00000 0.04289 0.04296 -0.00158 D18 -1.78831 -0.00002 0.00000 0.01729 0.01739 -1.77092 D19 -1.88987 -0.00034 0.00000 -0.02991 -0.03036 -1.92023 D20 1.75400 0.00034 0.00000 0.01919 0.01915 1.77315 D21 0.01022 0.00002 0.00000 -0.00641 -0.00641 0.00381 D22 -1.00024 -0.00007 0.00000 -0.00736 -0.00630 -1.00654 D23 1.11327 0.00004 0.00000 -0.00587 -0.00493 1.10834 D24 -3.12323 0.00008 0.00000 -0.00703 -0.00585 -3.12908 D25 -3.04632 -0.00011 0.00000 0.00265 0.00283 -3.04350 D26 -0.93280 -0.00001 0.00000 0.00414 0.00419 -0.92861 D27 1.11388 0.00004 0.00000 0.00298 0.00327 1.11715 D28 0.98874 0.00001 0.00000 0.00459 0.00424 0.99298 D29 3.10226 0.00011 0.00000 0.00608 0.00560 3.10786 D30 -1.13424 0.00016 0.00000 0.00492 0.00468 -1.12956 D31 0.97953 -0.00006 0.00000 0.02243 0.02118 1.00071 D32 -1.13129 -0.00024 0.00000 0.01821 0.01709 -1.11419 D33 3.10558 -0.00036 0.00000 0.02048 0.01913 3.12471 D34 -1.00635 0.00010 0.00000 0.00674 0.00709 -0.99925 D35 -3.11716 -0.00008 0.00000 0.00252 0.00301 -3.11415 D36 1.11971 -0.00020 0.00000 0.00479 0.00505 1.12476 D37 3.02727 0.00023 0.00000 0.01008 0.00999 3.03726 D38 0.91646 0.00006 0.00000 0.00585 0.00590 0.92236 D39 -1.12986 -0.00006 0.00000 0.00812 0.00794 -1.12192 D40 -0.01060 0.00010 0.00000 0.01194 0.01194 0.00133 D41 -2.90061 0.00007 0.00000 0.00907 0.00916 -2.89145 D42 2.88884 0.00005 0.00000 0.00548 0.00538 2.89422 D43 -0.00117 0.00001 0.00000 0.00261 0.00260 0.00143 D44 1.15236 -0.00009 0.00000 -0.00157 -0.00190 1.15046 D45 2.97908 0.00011 0.00000 0.00733 0.00721 2.98629 D46 -0.56539 0.00002 0.00000 -0.01288 -0.01287 -0.57827 D47 -1.74620 -0.00004 0.00000 0.00488 0.00465 -1.74155 D48 0.08052 0.00016 0.00000 0.01378 0.01377 0.09428 D49 2.81923 0.00007 0.00000 -0.00642 -0.00632 2.81291 D50 -1.15543 -0.00012 0.00000 0.00157 0.00184 -1.15360 D51 -2.99577 -0.00006 0.00000 0.00728 0.00741 -2.98837 D52 0.59404 -0.00018 0.00000 -0.01125 -0.01124 0.58279 D53 1.73356 -0.00009 0.00000 0.00446 0.00463 1.73819 D54 -0.10677 -0.00003 0.00000 0.01017 0.01019 -0.09658 D55 -2.80015 -0.00014 0.00000 -0.00836 -0.00845 -2.80861 D56 1.20626 0.00019 0.00000 0.00096 0.00107 1.20733 D57 -2.96786 0.00013 0.00000 -0.00046 -0.00041 -2.96827 D58 -0.96732 0.00013 0.00000 -0.00110 -0.00104 -0.96836 D59 -0.57192 0.00007 0.00000 0.01203 0.01208 -0.55984 D60 1.53714 0.00001 0.00000 0.01061 0.01060 1.54775 D61 -2.74550 0.00001 0.00000 0.00997 0.00997 -2.73553 D62 3.00520 -0.00005 0.00000 -0.00652 -0.00646 2.99875 D63 -1.16892 -0.00010 0.00000 -0.00794 -0.00793 -1.17686 D64 0.83162 -0.00011 0.00000 -0.00858 -0.00857 0.82305 D65 0.95800 -0.00003 0.00000 -0.00385 -0.00389 0.95412 D66 2.95676 -0.00003 0.00000 -0.00334 -0.00336 2.95340 D67 -1.21787 -0.00003 0.00000 -0.00277 -0.00285 -1.22072 D68 2.70213 0.00000 0.00000 0.01313 0.01310 2.71523 D69 -1.58230 0.00000 0.00000 0.01365 0.01363 -1.56867 D70 0.52626 0.00000 0.00000 0.01421 0.01414 0.54039 D71 -0.83110 -0.00009 0.00000 -0.00571 -0.00571 -0.83681 D72 1.16766 -0.00008 0.00000 -0.00519 -0.00518 1.16248 D73 -3.00697 -0.00009 0.00000 -0.00463 -0.00467 -3.01164 D74 0.02547 -0.00005 0.00000 -0.01301 -0.01301 0.01246 D75 -2.07137 0.00003 0.00000 -0.01193 -0.01190 -2.08326 D76 2.19134 0.00006 0.00000 -0.01025 -0.01022 2.18111 D77 -2.14207 -0.00006 0.00000 -0.01227 -0.01230 -2.15436 D78 2.04428 0.00002 0.00000 -0.01120 -0.01118 2.03310 D79 0.02380 0.00005 0.00000 -0.00952 -0.00951 0.01429 D80 2.12433 -0.00010 0.00000 -0.01365 -0.01369 2.11064 D81 0.02749 -0.00001 0.00000 -0.01258 -0.01258 0.01492 D82 -1.99299 0.00001 0.00000 -0.01089 -0.01091 -2.00389 Item Value Threshold Converged? Maximum Force 0.002890 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.335826 0.001800 NO RMS Displacement 0.051060 0.001200 NO Predicted change in Energy=-8.495242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.786596 -1.143807 -0.100353 2 6 0 2.579074 0.002106 0.175977 3 1 0 2.867533 0.005598 1.231117 4 1 0 3.472887 0.001281 -0.472020 5 8 0 1.783409 1.145787 -0.104860 6 6 0 0.715846 0.689654 -0.875557 7 1 0 0.386006 1.341743 -1.672697 8 6 0 0.717186 -0.693876 -0.872841 9 1 0 0.387778 -1.350978 -1.665890 10 6 0 -0.787114 -0.706351 1.530052 11 6 0 -0.782699 0.705387 1.529087 12 6 0 -1.104597 1.366073 0.357829 13 6 0 -1.111508 -1.367270 0.359535 14 1 0 -0.322101 -1.246902 2.350625 15 1 0 -0.313092 1.243987 2.348329 16 1 0 -0.965097 2.444649 0.304138 17 1 0 -0.976755 -2.446546 0.307190 18 6 0 -2.114441 -0.777479 -0.610107 19 1 0 -1.935919 -1.166197 -1.621746 20 1 0 -3.112999 -1.141465 -0.331639 21 6 0 -2.117296 0.779991 -0.603860 22 1 0 -3.113023 1.137768 -0.307585 23 1 0 -1.954665 1.177081 -1.614785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420386 0.000000 3 H 2.064550 1.093865 0.000000 4 H 2.071942 1.103994 1.807525 0.000000 5 O 2.289601 1.421253 2.064023 2.073413 0.000000 6 C 2.260316 2.247236 3.088004 2.870188 1.393457 7 H 3.257588 3.165718 4.046652 3.573137 2.109324 8 C 1.393849 2.247451 3.088672 2.870155 2.260749 9 H 2.109625 3.166241 4.047484 3.573769 3.258594 10 C 3.077917 3.696844 3.735328 4.759900 3.565241 11 C 3.560319 3.691481 3.728630 4.755020 3.073864 12 C 3.855959 3.932290 4.288512 4.848161 2.933118 13 C 2.942862 3.940721 4.298510 4.856037 3.861562 14 H 3.234892 3.834832 3.604972 4.891546 4.023374 15 H 4.013264 3.824396 3.591398 4.881836 3.228481 16 H 4.540094 4.306228 4.636520 5.125249 3.067345 17 H 3.082098 4.319379 4.652440 5.137932 4.548972 18 C 3.951220 4.822320 5.368741 5.643029 4.375781 19 H 4.021475 4.998190 5.708334 5.651554 4.634610 20 H 4.905051 5.827960 6.286868 6.685766 5.409043 21 C 4.381198 4.823810 5.367992 5.645700 3.949469 22 H 5.408771 5.824391 6.278253 6.685272 4.900633 23 H 4.655863 5.014198 5.720587 5.669810 4.031631 6 7 8 9 10 6 C 0.000000 7 H 1.081409 0.000000 8 C 1.383534 2.212057 0.000000 9 H 2.212788 2.692730 1.081304 0.000000 10 C 3.161436 3.978505 2.834956 3.465539 0.000000 11 C 2.833408 3.467310 3.158616 3.975743 1.411745 12 C 2.300608 2.519032 3.012778 3.702024 2.402050 13 C 3.015893 3.702872 2.305718 2.520014 1.382807 14 H 3.903311 4.836282 3.431719 4.080092 1.087093 15 H 3.429204 4.082516 3.897784 4.831046 2.167508 16 H 2.701344 2.636239 3.750427 4.485317 3.385757 17 H 3.754936 4.486447 2.708093 2.637284 2.135330 18 C 3.198979 3.445640 2.845019 2.775731 2.519353 19 H 3.321571 3.418142 2.796947 2.331451 3.386007 20 H 4.278889 4.495307 3.894041 3.752274 3.010807 21 C 2.847573 2.779298 3.206077 3.456057 2.920990 22 H 3.896619 3.761428 4.283100 4.504937 3.491066 23 H 2.813480 2.347170 3.345108 3.446844 3.847141 11 12 13 14 15 11 C 0.000000 12 C 1.382740 0.000000 13 C 2.402472 2.733352 0.000000 14 H 2.167604 3.378043 2.145249 0.000000 15 H 1.087096 2.145571 3.378081 2.490906 0.000000 16 H 2.135136 1.088885 3.815132 4.269556 2.458743 17 H 3.386056 3.815098 1.088915 2.458322 4.269277 18 C 2.923796 2.559590 1.514574 3.492675 4.010427 19 H 3.841939 3.319971 2.155356 4.288433 4.919761 20 H 3.507629 3.285847 2.129477 3.872308 4.551053 21 C 2.517177 1.514562 2.559388 4.007493 3.490826 22 H 2.998455 2.128069 3.275107 4.532326 3.860671 23 H 3.388205 2.156279 3.329049 4.925996 4.290164 16 17 18 19 20 16 H 0.000000 17 H 4.891210 0.000000 18 C 3.541037 2.218457 0.000000 19 H 4.205916 2.506010 1.098356 0.000000 20 H 4.228227 2.583578 1.098702 1.746569 0.000000 21 C 2.218808 3.541383 1.557485 2.203778 2.181174 22 H 2.587610 4.217689 2.181022 2.901870 2.279360 23 H 2.503645 4.216748 2.203453 2.343362 2.892032 21 22 23 21 C 0.000000 22 H 1.098752 0.000000 23 H 1.098225 1.747029 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 8 0 1.802138 -1.144783 -0.086280 2 6 0 2.586635 0.000322 0.215042 3 1 0 2.843380 0.002377 1.278347 4 1 0 3.499445 -0.000262 -0.405909 5 8 0 1.800377 1.144817 -0.088096 6 6 0 0.756107 0.690248 -0.890959 7 1 0 0.450645 1.343490 -1.696822 8 6 0 0.756586 -0.693285 -0.889887 9 1 0 0.450696 -1.349238 -1.693239 10 6 0 -0.818978 -0.707739 1.466882 11 6 0 -0.813741 0.703997 1.467767 12 6 0 -1.100060 1.366279 0.288202 13 6 0 -1.108559 -1.367059 0.286376 14 1 0 -0.379043 -1.249551 2.300350 15 1 0 -0.368565 1.241333 2.301353 16 1 0 -0.958408 2.444835 0.240022 17 1 0 -0.972908 -2.446352 0.236776 18 6 0 -2.081684 -0.775505 -0.712136 19 1 0 -1.873177 -1.163116 -1.718450 20 1 0 -3.088335 -1.139225 -0.464127 21 6 0 -2.083847 0.781958 -0.704083 22 1 0 -3.087796 1.139977 -0.437312 23 1 0 -1.890803 1.180161 -1.709203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9514588 0.9975247 0.9262853 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 648.8463204848 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\ct1515\Transition State\Q2\endo (Need B3 level)\DONE\Opt Endo to TS B31g 2-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006791 -0.001189 -0.002666 Ang= 0.85 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) = -500.490575749 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 8 -0.001241230 -0.000048319 0.000161673 2 6 -0.000175924 0.000334923 -0.001015390 3 1 -0.000142686 -0.000087873 -0.000110190 4 1 0.000486591 0.000087455 0.000220825 5 8 -0.000508030 -0.000342761 0.000129510 6 6 0.000460136 -0.000297129 0.000195584 7 1 -0.000083732 -0.000001167 0.000056257 8 6 0.001092543 0.000317134 0.000322420 9 1 -0.000024297 0.000008795 0.000025504 10 6 -0.000007041 0.000020321 -0.000216958 11 6 0.000105842 -0.000079438 -0.000012792 12 6 -0.000043421 -0.000023197 0.000087905 13 6 0.000089704 0.000116808 0.000130348 14 1 -0.000007335 0.000003669 0.000014199 15 1 -0.000006763 -0.000006695 0.000004310 16 1 0.000020771 0.000010084 0.000028144 17 1 0.000034850 -0.000000168 0.000047755 18 6 0.000015908 -0.000069005 0.000003392 19 1 -0.000028981 -0.000013062 -0.000016746 20 1 -0.000007572 -0.000006344 0.000013328 21 6 -0.000058200 0.000048774 -0.000000488 22 1 -0.000005111 0.000008576 -0.000054432 23 1 0.000033979 0.000018616 -0.000014159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241230 RMS 0.000278540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966701 RMS 0.000134303 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 0.00025 0.00186 0.00355 0.00442 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02374 0.02528 0.02832 0.03218 0.03491 Eigenvalues --- 0.03608 0.04080 0.04363 0.04642 0.05188 Eigenvalues --- 0.05189 0.05474 0.07202 0.07206 0.07504 Eigenvalues --- 0.07549 0.07940 0.08525 0.09194 0.09446 Eigenvalues --- 0.09536 0.10092 0.10657 0.10961 0.11803 Eigenvalues --- 0.11868 0.12638 0.14566 0.18605 0.18985 Eigenvalues --- 0.23144 0.25511 0.25793 0.25889 0.28656 Eigenvalues --- 0.29199 0.29887 0.30413 0.31510 0.31909 Eigenvalues --- 0.31974 0.32740 0.33961 0.35263 0.35272 Eigenvalues --- 0.35973 0.36064 0.37270 0.38790 0.39082 Eigenvalues --- 0.41537 0.41598 0.43846 Eigenvectors required to have negative eigenvalues: R9 R11 D16 D14 D10 1 0.56364 0.56027 0.17460 -0.17416 -0.15664 D5 R8 D52 D46 D59 1 0.15560 -0.12390 -0.11801 0.11731 0.11240 RFO step: Lambda0=4.930364938D-07 Lambda=-2.08097202D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00839041 RMS(Int)= 0.00004719 Iteration 2 RMS(Cart)= 0.00005731 RMS(Int)= 0.00001480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68414 0.00010 0.00000 0.00008 0.00009 2.68423 R2 2.63399 -0.00097 0.00000 -0.00084 -0.00084 2.63315 R3 2.06711 -0.00015 0.00000 -0.00049 -0.00049 2.06662 R4 2.08625 0.00027 0.00000 0.00095 0.00095 2.08719 R5 2.68578 -0.00032 0.00000 -0.00081 -0.00081 2.68497 R6 2.63325 -0.00063 0.00000 -0.00333 -0.00334 2.62992 R7 2.04357 -0.00002 0.00000 -0.00032 -0.00032 2.04325 R8 2.61450 -0.00031 0.00000 -0.00035 -0.00036 2.61414 R9 4.34752 -0.00002 0.00000 0.01279 0.01279 4.36031 R10 2.04337 -0.00002 0.00000 0.00041 0.00041 2.04378 R11 4.35717 -0.00005 0.00000 -0.01915 -0.01915 4.33802 R12 2.66781 -0.00011 0.00000 -0.00059 -0.00058 2.66723 R13 2.61313 -0.00019 0.00000 0.00060 0.00060 2.61373 R14 2.05431 0.00001 0.00000 -0.00004 -0.00004 2.05427 R15 2.61300 -0.00003 0.00000 -0.00057 -0.00056 2.61244 R16 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R17 2.05769 0.00001 0.00000 0.00005 0.00005 2.05775 R18 2.86211 0.00002 0.00000 -0.00039 -0.00039 2.86172 R19 2.05775 0.00000 0.00000 0.00004 0.00004 2.05780 R20 2.86213 0.00001 0.00000 0.00069 0.00069 2.86282 R21 2.07559 0.00001 0.00000 -0.00016 -0.00016 2.07543 R22 2.07625 0.00001 0.00000 -0.00005 -0.00005 2.07620 R23 2.94322 0.00002 0.00000 0.00033 0.00032 2.94354 R24 2.07634 -0.00001 0.00000 0.00004 0.00004 2.07638 R25 2.07534 0.00002 0.00000 0.00032 0.00032 2.07566 A1 1.84987 -0.00018 0.00000 -0.00167 -0.00169 1.84818 A2 1.91491 -0.00027 0.00000 -0.00213 -0.00213 1.91278 A3 1.91444 0.00037 0.00000 0.00364 0.00364 1.91808 A4 1.87382 -0.00003 0.00000 -0.00071 -0.00073 1.87309 A5 1.93123 -0.00018 0.00000 -0.00170 -0.00170 1.92953 A6 1.91311 -0.00014 0.00000 -0.00175 -0.00174 1.91136 A7 1.91545 0.00025 0.00000 0.00269 0.00269 1.91814 A8 1.84916 -0.00012 0.00000 -0.00135 -0.00139 1.84777 A9 2.03084 0.00000 0.00000 0.00239 0.00238 2.03322 A10 1.90235 0.00004 0.00000 0.00027 0.00025 1.90260 A11 1.78592 -0.00017 0.00000 -0.00005 -0.00003 1.78589 A12 2.22024 0.00002 0.00000 0.00294 0.00291 2.22315 A13 1.54734 -0.00001 0.00000 -0.00628 -0.00626 1.54108 A14 1.86892 0.00004 0.00000 -0.00344 -0.00346 1.86547 A15 1.90142 0.00019 0.00000 -0.00027 -0.00028 1.90114 A16 2.03090 -0.00007 0.00000 -0.00002 -0.00002 2.03088 A17 1.79057 -0.00026 0.00000 -0.00379 -0.00378 1.78679 A18 2.22176 -0.00002 0.00000 -0.00326 -0.00328 2.21848 A19 1.86746 -0.00001 0.00000 0.00373 0.00371 1.87117 A20 1.54370 0.00002 0.00000 0.00586 0.00588 1.54958 A21 2.06929 0.00003 0.00000 -0.00116 -0.00117 2.06813 A22 2.09027 -0.00002 0.00000 0.00023 0.00023 2.09050 A23 2.09629 -0.00001 0.00000 0.00085 0.00086 2.09715 A24 2.06878 -0.00003 0.00000 0.00092 0.00091 2.06969 A25 2.09011 0.00000 0.00000 -0.00002 -0.00001 2.09010 A26 2.09691 0.00002 0.00000 -0.00055 -0.00055 2.09637 A27 1.70058 -0.00008 0.00000 -0.00427 -0.00426 1.69633 A28 1.73496 0.00002 0.00000 0.00086 0.00086 1.73582 A29 1.64577 0.00003 0.00000 -0.00498 -0.00498 1.64079 A30 2.07742 -0.00002 0.00000 -0.00007 -0.00007 2.07735 A31 2.10437 0.00005 0.00000 0.00341 0.00337 2.10774 A32 2.02378 -0.00002 0.00000 0.00021 0.00021 2.02400 A33 1.69793 -0.00005 0.00000 0.00386 0.00388 1.70180 A34 1.73719 0.00000 0.00000 -0.00104 -0.00104 1.73615 A35 1.64013 0.00005 0.00000 0.00649 0.00649 1.64662 A36 2.07760 -0.00002 0.00000 -0.00084 -0.00085 2.07675 A37 2.10731 0.00005 0.00000 -0.00317 -0.00322 2.10410 A38 2.02321 -0.00002 0.00000 0.00016 0.00016 2.02337 A39 1.92220 0.00000 0.00000 0.00084 0.00086 1.92306 A40 1.88658 0.00001 0.00000 -0.00146 -0.00144 1.88514 A41 1.96931 -0.00002 0.00000 0.00000 -0.00008 1.96924 A42 1.83788 -0.00001 0.00000 0.00087 0.00085 1.83873 A43 1.93681 0.00001 0.00000 -0.00033 -0.00031 1.93650 A44 1.90562 0.00001 0.00000 0.00010 0.00013 1.90575 A45 1.96956 -0.00006 0.00000 -0.00044 -0.00052 1.96904 A46 1.88465 0.00003 0.00000 0.00208 0.00211 1.88676 A47 1.92363 0.00001 0.00000 -0.00107 -0.00105 1.92258 A48 1.90536 0.00002 0.00000 -0.00005 -0.00003 1.90534 A49 1.93650 0.00003 0.00000 0.00043 0.00045 1.93695 A50 1.83866 -0.00002 0.00000 -0.00091 -0.00092 1.83774 D1 2.36098 -0.00004 0.00000 0.00515 0.00515 2.36613 D2 -1.79734 -0.00019 0.00000 0.00400 0.00400 -1.79334 D3 0.28309 0.00029 0.00000 0.00885 0.00884 0.29194 D4 -0.17564 -0.00022 0.00000 -0.00140 -0.00140 -0.17704 D5 2.48187 -0.00003 0.00000 -0.00848 -0.00849 2.47337 D6 -2.15071 -0.00016 0.00000 -0.00372 -0.00370 -2.15442 D7 -0.28326 -0.00025 0.00000 -0.01293 -0.01293 -0.29619 D8 -2.36231 0.00017 0.00000 -0.00899 -0.00899 -2.37130 D9 1.79653 0.00032 0.00000 -0.00748 -0.00748 1.78905 D10 -2.47976 0.00002 0.00000 0.00169 0.00169 -2.47807 D11 0.17616 0.00013 0.00000 0.01207 0.01207 0.18823 D12 2.15106 0.00012 0.00000 0.00828 0.00826 2.15933 D13 -0.00042 0.00007 0.00000 -0.00671 -0.00671 -0.00714 D14 -2.59023 -0.00013 0.00000 0.00006 0.00004 -2.59019 D15 1.92361 -0.00015 0.00000 -0.00941 -0.00941 1.91420 D16 2.58823 0.00020 0.00000 0.00478 0.00479 2.59303 D17 -0.00158 -0.00001 0.00000 0.01155 0.01155 0.00997 D18 -1.77092 -0.00002 0.00000 0.00208 0.00210 -1.76882 D19 -1.92023 0.00023 0.00000 -0.00513 -0.00514 -1.92537 D20 1.77315 0.00002 0.00000 0.00163 0.00161 1.77476 D21 0.00381 0.00001 0.00000 -0.00783 -0.00784 -0.00403 D22 -1.00654 0.00001 0.00000 0.00783 0.00784 -0.99870 D23 1.10834 -0.00002 0.00000 0.00681 0.00682 1.11516 D24 -3.12908 -0.00004 0.00000 0.00606 0.00607 -3.12301 D25 -3.04350 0.00003 0.00000 0.00684 0.00685 -3.03665 D26 -0.92861 -0.00001 0.00000 0.00582 0.00583 -0.92279 D27 1.11715 -0.00002 0.00000 0.00506 0.00508 1.12223 D28 0.99298 0.00000 0.00000 0.00680 0.00679 0.99977 D29 3.10786 -0.00003 0.00000 0.00578 0.00577 3.11363 D30 -1.12956 -0.00004 0.00000 0.00502 0.00502 -1.12454 D31 1.00071 0.00006 0.00000 0.00589 0.00589 1.00660 D32 -1.11419 0.00010 0.00000 0.00598 0.00598 -1.10822 D33 3.12471 0.00011 0.00000 0.00453 0.00452 3.12924 D34 -0.99925 -0.00004 0.00000 0.00642 0.00643 -0.99282 D35 -3.11415 0.00000 0.00000 0.00651 0.00652 -3.10763 D36 1.12476 0.00001 0.00000 0.00506 0.00507 1.12982 D37 3.03726 -0.00002 0.00000 0.00695 0.00694 3.04419 D38 0.92236 0.00001 0.00000 0.00703 0.00702 0.92938 D39 -1.12192 0.00002 0.00000 0.00559 0.00557 -1.11635 D40 0.00133 0.00001 0.00000 0.00053 0.00053 0.00187 D41 -2.89145 0.00000 0.00000 -0.00096 -0.00096 -2.89241 D42 2.89422 0.00002 0.00000 0.00032 0.00033 2.89455 D43 0.00143 0.00001 0.00000 -0.00117 -0.00117 0.00027 D44 1.15046 0.00003 0.00000 0.00215 0.00215 1.15261 D45 2.98629 -0.00001 0.00000 0.00304 0.00304 2.98933 D46 -0.57827 0.00000 0.00000 -0.00723 -0.00722 -0.58548 D47 -1.74155 0.00003 0.00000 0.00245 0.00245 -1.73910 D48 0.09428 -0.00001 0.00000 0.00334 0.00334 0.09763 D49 2.81291 -0.00001 0.00000 -0.00693 -0.00692 2.80600 D50 -1.15360 -0.00001 0.00000 0.00210 0.00211 -1.15149 D51 -2.98837 0.00002 0.00000 0.00371 0.00371 -2.98466 D52 0.58279 -0.00001 0.00000 -0.00566 -0.00567 0.57712 D53 1.73819 0.00000 0.00000 0.00368 0.00369 1.74188 D54 -0.09658 0.00002 0.00000 0.00529 0.00529 -0.09129 D55 -2.80861 0.00000 0.00000 -0.00408 -0.00409 -2.81270 D56 1.20733 -0.00003 0.00000 0.01090 0.01089 1.21823 D57 -2.96827 -0.00003 0.00000 0.01198 0.01197 -2.95630 D58 -0.96836 -0.00003 0.00000 0.01149 0.01149 -0.95687 D59 -0.55984 0.00003 0.00000 0.01834 0.01835 -0.54149 D60 1.54775 0.00003 0.00000 0.01942 0.01943 1.56717 D61 -2.73553 0.00003 0.00000 0.01893 0.01894 -2.71659 D62 2.99875 0.00000 0.00000 0.00934 0.00934 3.00808 D63 -1.17686 0.00001 0.00000 0.01043 0.01042 -1.16644 D64 0.82305 0.00001 0.00000 0.00993 0.00993 0.83298 D65 0.95412 0.00001 0.00000 0.01195 0.01195 0.96607 D66 2.95340 0.00001 0.00000 0.01261 0.01262 2.96603 D67 -1.22072 0.00002 0.00000 0.01174 0.01175 -1.20897 D68 2.71523 0.00000 0.00000 0.01993 0.01992 2.73514 D69 -1.56867 -0.00001 0.00000 0.02059 0.02059 -1.54808 D70 0.54039 0.00000 0.00000 0.01972 0.01972 0.56011 D71 -0.83681 0.00000 0.00000 0.00976 0.00976 -0.82705 D72 1.16248 0.00000 0.00000 0.01042 0.01043 1.17291 D73 -3.01164 0.00000 0.00000 0.00955 0.00956 -3.00208 D74 0.01246 -0.00001 0.00000 -0.02358 -0.02357 -0.01111 D75 -2.08326 -0.00002 0.00000 -0.02588 -0.02588 -2.10914 D76 2.18111 -0.00003 0.00000 -0.02499 -0.02500 2.15612 D77 -2.15436 -0.00001 0.00000 -0.02443 -0.02442 -2.17878 D78 2.03310 -0.00002 0.00000 -0.02674 -0.02672 2.00638 D79 0.01429 -0.00002 0.00000 -0.02584 -0.02584 -0.01155 D80 2.11064 0.00000 0.00000 -0.02535 -0.02535 2.08529 D81 0.01492 -0.00002 0.00000 -0.02766 -0.02766 -0.01274 D82 -2.00389 -0.00002 0.00000 -0.02677 -0.02678 -2.03067 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.042067 0.001800 NO RMS Displacement 0.008391 0.001200 NO Predicted change in Energy=-1.029263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.782053 -1.146652 -0.102374 2 6 0 2.578652 -0.003504 0.173795 3 1 0 2.871521 -0.006427 1.227453 4 1 0 3.471219 -0.001229 -0.476766 5 8 0 1.781944 1.142008 -0.094158 6 6 0 0.718788 0.692705 -0.871738 7 1 0 0.388274 1.350803 -1.663411 8 6 0 0.714401 -0.690634 -0.872918 9 1 0 0.386415 -1.341443 -1.672020 10 6 0 -0.783150 -0.704986 1.529043 11 6 0 -0.786804 0.706446 1.529695 12 6 0 -1.111921 1.367585 0.359934 13 6 0 -1.103094 -1.365141 0.356494 14 1 0 -0.315622 -1.244022 2.349156 15 1 0 -0.321727 1.246776 2.350399 16 1 0 -0.974991 2.446573 0.307355 17 1 0 -0.964856 -2.443975 0.303645 18 6 0 -2.116188 -0.779179 -0.605445 19 1 0 -1.951520 -1.174830 -1.616653 20 1 0 -3.111727 -1.138731 -0.310974 21 6 0 -2.114929 0.778469 -0.609701 22 1 0 -3.113776 1.140809 -0.329846 23 1 0 -1.937954 1.168815 -1.621025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420432 0.000000 3 H 2.062885 1.093607 0.000000 4 H 2.074957 1.104496 1.806661 0.000000 5 O 2.288675 1.420824 2.062217 2.075339 0.000000 6 C 2.259577 2.244313 3.087013 2.865907 1.391692 7 H 3.258334 3.163421 4.045452 3.569408 2.109139 8 C 1.393403 2.245704 3.087534 2.869192 2.259357 9 H 2.109393 3.162755 4.045363 3.569429 3.256483 10 C 3.071946 3.691949 3.733037 4.755860 3.553291 11 C 3.563235 3.697132 3.739370 4.759984 3.070029 12 C 3.861373 3.941429 4.302129 4.855811 2.937949 13 C 2.929568 3.929719 4.289783 4.845505 3.848679 14 H 3.227959 3.827258 3.598297 4.885748 4.007831 15 H 4.021254 3.835753 3.609483 4.892527 3.226804 16 H 4.547574 4.318459 4.653971 5.135695 3.076328 17 H 3.064866 4.304557 4.638195 5.123945 4.534583 18 C 3.947708 4.821867 5.369721 5.642772 4.375821 19 H 4.029069 5.010006 5.719775 5.664166 4.650213 20 H 4.898230 5.822727 6.280775 6.682558 5.403407 21 C 4.376064 4.822349 5.371768 5.641866 3.947603 22 H 5.408638 5.828108 6.290081 6.684909 4.901391 23 H 4.637471 4.999544 5.711924 5.651326 4.021154 6 7 8 9 10 6 C 0.000000 7 H 1.081239 0.000000 8 C 1.383346 2.213301 0.000000 9 H 2.211036 2.692260 1.081523 0.000000 10 C 3.158023 3.973697 2.830598 3.466953 0.000000 11 C 2.834410 3.462936 3.158797 3.977596 1.411437 12 C 2.307374 2.518887 3.015235 3.703064 2.402178 13 C 3.010405 3.698722 2.295584 2.516758 1.383127 14 H 3.898086 4.830039 3.427674 4.083161 1.087073 15 H 3.431011 4.077449 3.900883 4.835307 2.167236 16 H 2.708358 2.634980 3.753552 4.485578 3.385506 17 H 3.748993 4.483371 2.697854 2.635292 2.135111 18 C 3.205377 3.453758 2.844576 2.777903 2.517644 19 H 3.342623 3.443202 2.809754 2.344518 3.388399 20 H 4.282693 4.502985 3.893049 3.759061 2.999345 21 C 2.847099 2.775589 3.198852 3.446632 2.923782 22 H 3.896536 3.753245 4.278323 4.496036 3.506315 23 H 2.801140 2.333720 3.324484 3.421503 3.842868 11 12 13 14 15 11 C 0.000000 12 C 1.382442 0.000000 13 C 2.401647 2.732742 0.000000 14 H 2.167453 3.378104 2.146039 0.000000 15 H 1.087110 2.144983 3.377617 2.490806 0.000000 16 H 2.134847 1.088912 3.814182 4.268982 2.457701 17 H 3.385270 3.814811 1.088938 2.458761 4.269011 18 C 2.921158 2.559121 1.514938 3.491100 4.007692 19 H 3.846461 3.328016 2.156236 4.290524 4.925231 20 H 3.492564 3.275814 2.128704 3.860775 4.534054 21 C 2.519150 1.514356 2.559767 4.010338 3.492431 22 H 3.010210 2.129471 3.285375 4.549081 3.871754 23 H 3.386143 2.155467 3.320919 4.920984 4.288412 16 17 18 19 20 16 H 0.000000 17 H 4.890560 0.000000 18 C 3.541328 2.218909 0.000000 19 H 4.215444 2.504353 1.098270 0.000000 20 H 4.219286 2.586595 1.098676 1.747050 0.000000 21 C 2.218788 3.541330 1.557654 2.203640 2.181399 22 H 2.585623 4.227274 2.181167 2.892904 2.279619 23 H 2.505716 4.207556 2.204053 2.343688 2.901508 21 22 23 21 C 0.000000 22 H 1.098774 0.000000 23 H 1.098393 1.746565 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 8 0 1.800603 -1.143748 -0.083905 2 6 0 2.586880 0.002027 0.210362 3 1 0 2.848824 0.004244 1.272132 4 1 0 3.498081 0.003056 -0.413836 5 8 0 1.796438 1.144922 -0.085835 6 6 0 0.757221 0.690309 -0.892160 7 1 0 0.448897 1.344340 -1.696062 8 6 0 0.755176 -0.693027 -0.887339 9 1 0 0.451779 -1.347917 -1.692796 10 6 0 -0.811933 -0.699551 1.469865 11 6 0 -0.817957 0.711862 1.464157 12 6 0 -1.109838 1.367287 0.282476 13 6 0 -1.096358 -1.365407 0.291401 14 1 0 -0.367683 -1.234149 2.305672 15 1 0 -0.377975 1.256615 2.295702 16 1 0 -0.973228 2.446279 0.229142 17 1 0 -0.954835 -2.444213 0.247395 18 6 0 -2.081871 -0.785484 -0.702324 19 1 0 -1.887050 -1.185263 -1.706525 20 1 0 -3.084993 -1.145531 -0.435488 21 6 0 -2.083085 0.772131 -0.713442 22 1 0 -3.090290 1.133897 -0.464509 23 1 0 -1.877269 1.158361 -1.720881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527939 0.9986269 0.9271470 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 649.0785773557 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\ct1515\Transition State\Q2\endo (Need B3 level)\DONE\Opt Endo to TS B31g 2-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002469 -0.000162 -0.001035 Ang= 0.31 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) = -500.490582848 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000247620 0.000073021 0.000130587 2 6 0.000065539 0.000009043 0.000075814 3 1 0.000020754 -0.000033272 0.000021000 4 1 -0.000037332 0.000017324 -0.000029162 5 8 0.000307498 0.000020061 0.000077057 6 6 -0.000443225 -0.000047257 0.000066094 7 1 0.000032981 -0.000034560 -0.000065404 8 6 0.000289457 -0.000028946 -0.000328592 9 1 -0.000054443 -0.000013932 0.000043667 10 6 0.000058215 -0.000050142 -0.000104516 11 6 -0.000058783 -0.000019390 0.000105738 12 6 0.000155192 0.000082480 -0.000103151 13 6 -0.000144614 0.000056918 0.000125745 14 1 0.000044803 0.000009570 -0.000022342 15 1 -0.000011013 0.000004347 0.000001130 16 1 -0.000062838 0.000012467 0.000043763 17 1 0.000042844 0.000008285 -0.000020308 18 6 0.000132597 -0.000036492 -0.000006320 19 1 0.000008532 -0.000000273 -0.000009663 20 1 -0.000009484 -0.000000471 -0.000009762 21 6 -0.000106342 -0.000028848 -0.000011535 22 1 0.000019201 0.000009475 0.000007053 23 1 -0.000001918 -0.000009409 0.000013107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443225 RMS 0.000105176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298368 RMS 0.000039157 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 --- -0.03893 0.00030 0.00237 0.00364 0.00451 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02304 Eigenvalues --- 0.02375 0.02528 0.02834 0.03217 0.03509 Eigenvalues --- 0.03610 0.04080 0.04363 0.04647 0.05188 Eigenvalues --- 0.05190 0.05474 0.07203 0.07205 0.07504 Eigenvalues --- 0.07548 0.07943 0.08525 0.09194 0.09445 Eigenvalues --- 0.09544 0.10108 0.10658 0.10960 0.11804 Eigenvalues --- 0.11869 0.12638 0.14566 0.18603 0.18983 Eigenvalues --- 0.23131 0.25512 0.25787 0.25890 0.28656 Eigenvalues --- 0.29186 0.29887 0.30413 0.31510 0.31910 Eigenvalues --- 0.31971 0.32743 0.33964 0.35263 0.35272 Eigenvalues --- 0.35973 0.36064 0.37274 0.38791 0.39084 Eigenvalues --- 0.41538 0.41597 0.43846 Eigenvectors required to have negative eigenvalues: R9 R11 D16 D14 D10 1 0.56416 0.55965 0.17507 -0.17386 -0.15648 D5 R8 D52 D46 D59 1 0.15563 -0.12384 -0.11847 0.11681 0.11262 RFO step: Lambda0=5.393410787D-10 Lambda=-7.70640106D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279930 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68423 0.00003 0.00000 0.00074 0.00073 2.68496 R2 2.63315 -0.00008 0.00000 -0.00164 -0.00163 2.63152 R3 2.06662 0.00002 0.00000 0.00006 0.00006 2.06667 R4 2.08719 -0.00001 0.00000 -0.00008 -0.00008 2.08711 R5 2.68497 -0.00001 0.00000 -0.00085 -0.00085 2.68412 R6 2.62992 0.00030 0.00000 0.00289 0.00290 2.63281 R7 2.04325 0.00002 0.00000 0.00040 0.00040 2.04364 R8 2.61414 -0.00004 0.00000 0.00004 0.00004 2.61419 R9 4.36031 0.00000 0.00000 -0.01584 -0.01584 4.34446 R10 2.04378 -0.00001 0.00000 -0.00038 -0.00038 2.04340 R11 4.33802 -0.00004 0.00000 0.01537 0.01537 4.35340 R12 2.66723 0.00001 0.00000 0.00005 0.00005 2.66728 R13 2.61373 -0.00007 0.00000 -0.00113 -0.00113 2.61260 R14 2.05427 0.00000 0.00000 0.00007 0.00007 2.05434 R15 2.61244 0.00006 0.00000 0.00109 0.00109 2.61353 R16 2.05434 0.00000 0.00000 -0.00010 -0.00010 2.05424 R17 2.05775 0.00000 0.00000 0.00010 0.00010 2.05784 R18 2.86172 0.00005 0.00000 0.00069 0.00069 2.86241 R19 2.05780 0.00000 0.00000 -0.00010 -0.00010 2.05769 R20 2.86282 -0.00006 0.00000 -0.00076 -0.00076 2.86206 R21 2.07543 0.00001 0.00000 -0.00006 -0.00006 2.07537 R22 2.07620 0.00001 0.00000 0.00020 0.00020 2.07640 R23 2.94354 0.00002 0.00000 -0.00002 -0.00001 2.94353 R24 2.07638 -0.00001 0.00000 -0.00021 -0.00021 2.07618 R25 2.07566 -0.00002 0.00000 0.00002 0.00002 2.07568 A1 1.84818 0.00009 0.00000 -0.00048 -0.00048 1.84770 A2 1.91278 0.00001 0.00000 -0.00082 -0.00081 1.91197 A3 1.91808 -0.00001 0.00000 -0.00040 -0.00040 1.91768 A4 1.87309 -0.00004 0.00000 -0.00014 -0.00015 1.87294 A5 1.92953 0.00002 0.00000 0.00042 0.00042 1.92994 A6 1.91136 0.00003 0.00000 0.00134 0.00135 1.91271 A7 1.91814 -0.00001 0.00000 -0.00042 -0.00042 1.91772 A8 1.84777 -0.00002 0.00000 0.00055 0.00055 1.84832 A9 2.03322 0.00005 0.00000 -0.00137 -0.00140 2.03181 A10 1.90260 -0.00005 0.00000 -0.00167 -0.00168 1.90092 A11 1.78589 0.00002 0.00000 0.00213 0.00213 1.78802 A12 2.22315 -0.00003 0.00000 -0.00307 -0.00311 2.22004 A13 1.54108 0.00004 0.00000 0.00511 0.00512 1.54620 A14 1.86547 0.00002 0.00000 0.00412 0.00411 1.86958 A15 1.90114 0.00002 0.00000 0.00139 0.00137 1.90251 A16 2.03088 0.00001 0.00000 0.00170 0.00167 2.03255 A17 1.78679 -0.00009 0.00000 -0.00344 -0.00344 1.78335 A18 2.21848 0.00002 0.00000 0.00341 0.00338 2.22186 A19 1.87117 0.00000 0.00000 -0.00407 -0.00407 1.86710 A20 1.54958 -0.00001 0.00000 -0.00435 -0.00434 1.54525 A21 2.06813 0.00003 0.00000 0.00087 0.00087 2.06900 A22 2.09050 -0.00002 0.00000 -0.00030 -0.00031 2.09019 A23 2.09715 -0.00001 0.00000 -0.00016 -0.00016 2.09699 A24 2.06969 -0.00002 0.00000 -0.00084 -0.00084 2.06885 A25 2.09010 0.00002 0.00000 0.00021 0.00021 2.09031 A26 2.09637 0.00000 0.00000 -0.00001 -0.00001 2.09636 A27 1.69633 -0.00002 0.00000 0.00280 0.00280 1.69913 A28 1.73582 0.00005 0.00000 0.00158 0.00158 1.73740 A29 1.64079 -0.00001 0.00000 0.00140 0.00140 1.64219 A30 2.07735 0.00000 0.00000 -0.00080 -0.00081 2.07654 A31 2.10774 -0.00002 0.00000 -0.00052 -0.00053 2.10721 A32 2.02400 0.00002 0.00000 -0.00104 -0.00105 2.02295 A33 1.70180 -0.00001 0.00000 -0.00335 -0.00334 1.69846 A34 1.73615 -0.00003 0.00000 -0.00127 -0.00127 1.73488 A35 1.64662 0.00000 0.00000 -0.00134 -0.00135 1.64527 A36 2.07675 -0.00001 0.00000 0.00077 0.00076 2.07751 A37 2.10410 0.00003 0.00000 0.00070 0.00069 2.10478 A38 2.02337 0.00000 0.00000 0.00106 0.00106 2.02443 A39 1.92306 0.00000 0.00000 0.00054 0.00054 1.92360 A40 1.88514 -0.00001 0.00000 -0.00027 -0.00027 1.88487 A41 1.96924 0.00002 0.00000 0.00020 0.00020 1.96944 A42 1.83873 0.00000 0.00000 -0.00020 -0.00020 1.83853 A43 1.93650 0.00000 0.00000 0.00012 0.00012 1.93663 A44 1.90575 -0.00001 0.00000 -0.00044 -0.00044 1.90531 A45 1.96904 -0.00002 0.00000 -0.00016 -0.00016 1.96889 A46 1.88676 0.00000 0.00000 0.00025 0.00025 1.88701 A47 1.92258 0.00000 0.00000 -0.00059 -0.00059 1.92199 A48 1.90534 0.00002 0.00000 0.00052 0.00052 1.90586 A49 1.93695 0.00000 0.00000 -0.00019 -0.00019 1.93675 A50 1.83774 0.00000 0.00000 0.00022 0.00022 1.83796 D1 2.36613 0.00006 0.00000 0.00432 0.00432 2.37045 D2 -1.79334 0.00008 0.00000 0.00406 0.00406 -1.78928 D3 0.29194 0.00004 0.00000 0.00325 0.00325 0.29518 D4 -0.17704 -0.00008 0.00000 -0.00632 -0.00632 -0.18336 D5 2.47337 0.00002 0.00000 0.00565 0.00564 2.47902 D6 -2.15442 -0.00004 0.00000 -0.00067 -0.00067 -2.15509 D7 -0.29619 0.00004 0.00000 0.00097 0.00097 -0.29522 D8 -2.37130 0.00003 0.00000 0.00128 0.00129 -2.37001 D9 1.78905 0.00000 0.00000 0.00016 0.00016 1.78921 D10 -2.47807 0.00000 0.00000 0.00666 0.00667 -2.47141 D11 0.18823 -0.00008 0.00000 -0.00493 -0.00493 0.18330 D12 2.15933 -0.00006 0.00000 0.00006 0.00005 2.15938 D13 -0.00714 0.00010 0.00000 0.00723 0.00723 0.00009 D14 -2.59019 -0.00001 0.00000 -0.00567 -0.00569 -2.59588 D15 1.91420 -0.00001 0.00000 0.00195 0.00195 1.91616 D16 2.59303 0.00004 0.00000 -0.00532 -0.00530 2.58773 D17 0.00997 -0.00007 0.00000 -0.01821 -0.01821 -0.00824 D18 -1.76882 -0.00006 0.00000 -0.01059 -0.01058 -1.77939 D19 -1.92537 0.00009 0.00000 0.00357 0.00357 -1.92180 D20 1.77476 -0.00002 0.00000 -0.00933 -0.00934 1.76542 D21 -0.00403 -0.00002 0.00000 -0.00171 -0.00171 -0.00573 D22 -0.99870 0.00004 0.00000 0.00091 0.00090 -0.99780 D23 1.11516 0.00004 0.00000 0.00122 0.00122 1.11638 D24 -3.12301 0.00006 0.00000 0.00072 0.00072 -3.12229 D25 -3.03665 -0.00002 0.00000 0.00097 0.00098 -3.03567 D26 -0.92279 -0.00002 0.00000 0.00129 0.00130 -0.92149 D27 1.12223 0.00000 0.00000 0.00079 0.00080 1.12302 D28 0.99977 0.00000 0.00000 0.00153 0.00153 1.00130 D29 3.11363 0.00000 0.00000 0.00185 0.00185 3.11548 D30 -1.12454 0.00002 0.00000 0.00135 0.00135 -1.12319 D31 1.00660 -0.00002 0.00000 -0.00019 -0.00019 1.00641 D32 -1.10822 0.00000 0.00000 0.00025 0.00025 -1.10796 D33 3.12924 0.00000 0.00000 -0.00032 -0.00032 3.12892 D34 -0.99282 0.00000 0.00000 0.00134 0.00133 -0.99149 D35 -3.10763 0.00002 0.00000 0.00178 0.00177 -3.10586 D36 1.12982 0.00003 0.00000 0.00121 0.00120 1.13103 D37 3.04419 -0.00002 0.00000 0.00024 0.00023 3.04442 D38 0.92938 0.00000 0.00000 0.00068 0.00067 0.93005 D39 -1.11635 0.00000 0.00000 0.00011 0.00010 -1.11625 D40 0.00187 -0.00004 0.00000 -0.00664 -0.00664 -0.00478 D41 -2.89241 -0.00002 0.00000 -0.00377 -0.00377 -2.89618 D42 2.89455 -0.00003 0.00000 -0.00483 -0.00483 2.88972 D43 0.00027 -0.00001 0.00000 -0.00195 -0.00195 -0.00168 D44 1.15261 0.00003 0.00000 0.00102 0.00102 1.15363 D45 2.98933 0.00000 0.00000 -0.00229 -0.00229 2.98704 D46 -0.58548 0.00004 0.00000 0.00453 0.00453 -0.58095 D47 -1.73910 0.00003 0.00000 -0.00078 -0.00078 -1.73988 D48 0.09763 -0.00001 0.00000 -0.00409 -0.00409 0.09354 D49 2.80600 0.00003 0.00000 0.00273 0.00273 2.80873 D50 -1.15149 0.00004 0.00000 0.00075 0.00075 -1.15073 D51 -2.98466 0.00000 0.00000 -0.00259 -0.00259 -2.98725 D52 0.57712 0.00001 0.00000 0.00404 0.00404 0.58116 D53 1.74188 0.00002 0.00000 -0.00211 -0.00210 1.73978 D54 -0.09129 -0.00002 0.00000 -0.00545 -0.00545 -0.09674 D55 -2.81270 -0.00001 0.00000 0.00118 0.00118 -2.81152 D56 1.21823 -0.00003 0.00000 0.00458 0.00458 1.22281 D57 -2.95630 -0.00002 0.00000 0.00531 0.00531 -2.95099 D58 -0.95687 -0.00002 0.00000 0.00540 0.00540 -0.95147 D59 -0.54149 0.00000 0.00000 0.00051 0.00051 -0.54098 D60 1.56717 0.00001 0.00000 0.00124 0.00124 1.56841 D61 -2.71659 0.00001 0.00000 0.00133 0.00133 -2.71526 D62 3.00808 0.00002 0.00000 0.00690 0.00689 3.01498 D63 -1.16644 0.00003 0.00000 0.00762 0.00762 -1.15882 D64 0.83298 0.00003 0.00000 0.00772 0.00771 0.84070 D65 0.96607 -0.00001 0.00000 0.00541 0.00541 0.97148 D66 2.96603 -0.00001 0.00000 0.00530 0.00530 2.97133 D67 -1.20897 -0.00002 0.00000 0.00469 0.00469 -1.20428 D68 2.73514 -0.00002 0.00000 0.00078 0.00078 2.73592 D69 -1.54808 -0.00002 0.00000 0.00067 0.00067 -1.54741 D70 0.56011 -0.00003 0.00000 0.00005 0.00005 0.56017 D71 -0.82705 0.00002 0.00000 0.00733 0.00733 -0.81972 D72 1.17291 0.00002 0.00000 0.00723 0.00723 1.18014 D73 -3.00208 0.00001 0.00000 0.00661 0.00661 -2.99547 D74 -0.01111 0.00002 0.00000 -0.00218 -0.00218 -0.01329 D75 -2.10914 0.00002 0.00000 -0.00276 -0.00276 -2.11190 D76 2.15612 0.00001 0.00000 -0.00322 -0.00322 2.15289 D77 -2.17878 0.00001 0.00000 -0.00314 -0.00314 -2.18192 D78 2.00638 0.00001 0.00000 -0.00371 -0.00372 2.00266 D79 -0.01155 0.00000 0.00000 -0.00418 -0.00418 -0.01573 D80 2.08529 0.00001 0.00000 -0.00270 -0.00270 2.08259 D81 -0.01274 0.00001 0.00000 -0.00328 -0.00328 -0.01602 D82 -2.03067 0.00000 0.00000 -0.00374 -0.00374 -2.03442 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010510 0.001800 NO RMS Displacement 0.002799 0.001200 NO Predicted change in Energy=-3.861675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.781198 -1.144842 -0.103391 2 6 0 2.578319 -0.001998 0.174524 3 1 0 2.872027 -0.008102 1.227966 4 1 0 3.470065 0.001281 -0.477084 5 8 0 1.781818 1.143624 -0.091178 6 6 0 0.716233 0.695641 -0.868942 7 1 0 0.390351 1.353387 -1.663109 8 6 0 0.716572 -0.687710 -0.875898 9 1 0 0.384949 -1.339109 -1.672746 10 6 0 -0.782570 -0.706244 1.528628 11 6 0 -0.786725 0.705214 1.529596 12 6 0 -1.108848 1.365765 0.357993 13 6 0 -1.106257 -1.367036 0.358172 14 1 0 -0.313250 -1.245023 2.347937 15 1 0 -0.322014 1.245696 2.350340 16 1 0 -0.974382 2.445184 0.306845 17 1 0 -0.965829 -2.445466 0.303990 18 6 0 -2.118470 -0.780367 -0.603633 19 1 0 -1.957081 -1.178973 -1.614175 20 1 0 -3.114765 -1.135993 -0.306566 21 6 0 -2.112834 0.777250 -0.611566 22 1 0 -3.110822 1.143550 -0.334240 23 1 0 -1.932676 1.164505 -1.623525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420821 0.000000 3 H 2.062667 1.093637 0.000000 4 H 2.074974 1.104452 1.806912 0.000000 5 O 2.288498 1.420373 2.062805 2.074620 0.000000 6 C 2.259999 2.245636 3.088644 2.866928 1.393225 7 H 3.257042 3.162462 4.046070 3.566438 2.109775 8 C 1.392539 2.244926 3.087733 2.866267 2.259274 9 H 2.109532 3.164039 4.046141 3.569901 3.258306 10 C 3.070629 3.691224 3.732811 4.754827 3.552727 11 C 3.561401 3.695929 3.739822 4.758418 3.068636 12 C 3.855955 3.936958 4.300201 4.850321 2.933778 13 C 2.932542 3.933593 4.293016 4.848986 3.853090 14 H 3.225795 3.824919 3.595873 4.883389 4.005524 15 H 4.019822 3.834429 3.610212 4.891089 3.224521 16 H 4.544205 4.316004 4.654239 5.132281 3.073942 17 H 3.066551 4.306772 4.639355 5.125798 4.537321 18 C 3.948479 4.824024 5.371797 5.644352 4.379109 19 H 4.032166 5.015433 5.724420 5.669206 4.657612 20 H 4.900185 5.824826 6.282404 6.684494 5.405513 21 C 4.372204 4.819967 5.371173 5.638171 3.946308 22 H 5.405727 5.825586 6.289775 6.680813 4.898674 23 H 4.629984 4.994275 5.708868 5.644203 4.018207 6 7 8 9 10 6 C 0.000000 7 H 1.081449 0.000000 8 C 1.383369 2.211832 0.000000 9 H 2.212704 2.692519 1.081323 0.000000 10 C 3.155952 3.975552 2.833640 3.465893 0.000000 11 C 2.830541 3.463958 3.160149 3.975810 1.411464 12 C 2.298991 2.516467 3.011878 3.697522 2.402096 13 C 3.013622 3.704877 2.303718 2.519742 1.382529 14 H 3.895423 4.830660 3.429904 4.081938 1.087111 15 H 3.426995 4.077601 3.901965 4.833863 2.167347 16 H 2.702139 2.633484 3.751431 4.481900 3.385416 17 H 3.751221 4.487760 2.704129 2.637444 2.134998 18 C 3.206950 3.459708 2.849592 2.778903 2.517272 19 H 3.349054 3.453359 2.816880 2.348229 3.388238 20 H 4.283422 4.508111 3.899261 3.762407 2.998625 21 C 2.841923 2.775539 3.197111 3.441511 2.924173 22 H 3.890101 3.750752 4.277365 4.491727 3.508956 23 H 2.793913 2.331030 3.317855 3.412022 3.841681 11 12 13 14 15 11 C 0.000000 12 C 1.383020 0.000000 13 C 2.401781 2.732802 0.000000 14 H 2.167322 3.377731 2.145440 0.000000 15 H 1.087059 2.145453 3.377890 2.490736 0.000000 16 H 2.134907 1.088964 3.814845 4.268580 2.457687 17 H 3.385405 3.814296 1.088883 2.458585 4.269276 18 C 2.920815 2.559286 1.514537 3.490915 4.007261 19 H 3.847491 3.329360 2.156251 4.290089 4.926443 20 H 3.490172 3.274773 2.128229 3.860927 4.531120 21 C 2.519589 1.514722 2.559599 4.010828 3.492759 22 H 3.011220 2.129898 3.286450 4.552555 3.872318 23 H 3.386196 2.155368 3.319456 4.919438 4.288639 16 17 18 19 20 16 H 0.000000 17 H 4.890658 0.000000 18 C 3.541481 2.219215 0.000000 19 H 4.217882 2.503186 1.098238 0.000000 20 H 4.216911 2.589483 1.098783 1.746974 0.000000 21 C 2.218458 3.541152 1.557647 2.203700 2.181144 22 H 2.582560 4.229582 2.181466 2.891966 2.279714 23 H 2.506949 4.204997 2.203912 2.343625 2.902414 21 22 23 21 C 0.000000 22 H 1.098665 0.000000 23 H 1.098401 1.746632 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 8 0 1.797697 -1.145313 -0.088894 2 6 0 2.586711 -0.002132 0.209979 3 1 0 2.849890 -0.006498 1.271468 4 1 0 3.496894 -0.000107 -0.415622 5 8 0 1.798458 1.143170 -0.080538 6 6 0 0.755670 0.694047 -0.887976 7 1 0 0.452988 1.350500 -1.692330 8 6 0 0.755910 -0.689314 -0.892581 9 1 0 0.447285 -1.342008 -1.697565 10 6 0 -0.812014 -0.703518 1.467701 11 6 0 -0.815890 0.707940 1.466162 12 6 0 -1.103920 1.366557 0.284634 13 6 0 -1.101925 -1.366240 0.289509 14 1 0 -0.366654 -1.240985 2.301124 15 1 0 -0.374945 1.249736 2.299062 16 1 0 -0.967801 2.445864 0.235564 17 1 0 -0.960225 -2.444784 0.241227 18 6 0 -2.085829 -0.781035 -0.702102 19 1 0 -1.895426 -1.181382 -1.706889 20 1 0 -3.090360 -1.135990 -0.433314 21 6 0 -2.079630 0.776565 -0.712503 22 1 0 -3.085128 1.143502 -0.464717 23 1 0 -1.870255 1.162073 -1.719493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529049 0.9988455 0.9273222 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 649.0993101076 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\ct1515\Transition State\Q2\endo (Need B3 level)\DONE\Opt Endo to TS B31g 2-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001555 -0.000133 0.000791 Ang= -0.20 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) = -500.490583529 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000047404 0.000050956 0.000036245 2 6 -0.000020543 -0.000098336 -0.000108413 3 1 -0.000004166 0.000033209 -0.000008617 4 1 0.000037909 -0.000029686 0.000015314 5 8 -0.000282210 0.000027057 0.000023522 6 6 0.000388395 -0.000027846 -0.000054598 7 1 -0.000053191 0.000008857 0.000035979 8 6 -0.000179725 0.000018644 0.000097467 9 1 0.000052038 0.000021138 -0.000037697 10 6 0.000032748 0.000031023 0.000106620 11 6 -0.000006918 0.000033639 -0.000132752 12 6 -0.000044603 -0.000018007 0.000123687 13 6 0.000037524 -0.000020471 -0.000097201 14 1 -0.000000551 0.000007026 -0.000006032 15 1 -0.000003576 0.000005615 0.000008546 16 1 0.000043662 -0.000010069 -0.000018192 17 1 -0.000043557 -0.000012400 0.000028375 18 6 -0.000061772 -0.000007492 0.000010691 19 1 0.000039513 0.000003970 -0.000004594 20 1 0.000002165 -0.000009300 -0.000043706 21 6 0.000058871 -0.000004340 -0.000010300 22 1 -0.000003642 -0.000007320 0.000037100 23 1 -0.000035775 0.000004134 -0.000001445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388395 RMS 0.000076007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200470 RMS 0.000026923 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00017 0.00329 0.00384 0.00523 Eigenvalues --- 0.01347 0.01443 0.01499 0.01602 0.02304 Eigenvalues --- 0.02387 0.02529 0.02834 0.03217 0.03541 Eigenvalues --- 0.03625 0.04080 0.04363 0.04649 0.05188 Eigenvalues --- 0.05189 0.05475 0.07201 0.07203 0.07504 Eigenvalues --- 0.07547 0.07947 0.08525 0.09195 0.09473 Eigenvalues --- 0.09550 0.10132 0.10659 0.10967 0.11804 Eigenvalues --- 0.11869 0.12647 0.14570 0.18603 0.18984 Eigenvalues --- 0.23130 0.25513 0.25811 0.25891 0.28657 Eigenvalues --- 0.29234 0.29887 0.30413 0.31510 0.31910 Eigenvalues --- 0.31974 0.32748 0.33970 0.35263 0.35272 Eigenvalues --- 0.35974 0.36065 0.37316 0.38791 0.39092 Eigenvalues --- 0.41580 0.41598 0.43846 Eigenvectors required to have negative eigenvalues: R9 R11 D14 D16 D5 1 0.56182 0.56174 -0.17519 0.17387 0.15645 D10 R8 D52 D46 D59 1 -0.15560 -0.12382 -0.11794 0.11740 0.11327 RFO step: Lambda0=9.467836511D-09 Lambda=-6.73425056D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01195339 RMS(Int)= 0.00008398 Iteration 2 RMS(Cart)= 0.00010780 RMS(Int)= 0.00002246 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68496 -0.00007 0.00000 0.00097 0.00098 2.68595 R2 2.63152 0.00000 0.00000 -0.00093 -0.00093 2.63059 R3 2.06667 -0.00001 0.00000 0.00009 0.00009 2.06676 R4 2.08711 0.00002 0.00000 -0.00016 -0.00016 2.08695 R5 2.68412 0.00006 0.00000 -0.00064 -0.00063 2.68349 R6 2.63281 -0.00020 0.00000 0.00004 0.00003 2.63284 R7 2.04364 0.00000 0.00000 -0.00013 -0.00013 2.04351 R8 2.61419 -0.00003 0.00000 -0.00003 -0.00005 2.61414 R9 4.34446 0.00001 0.00000 0.00149 0.00149 4.34595 R10 2.04340 0.00000 0.00000 0.00005 0.00005 2.04346 R11 4.35340 -0.00001 0.00000 0.00045 0.00045 4.35385 R12 2.66728 0.00000 0.00000 0.00003 0.00003 2.66731 R13 2.61260 0.00008 0.00000 0.00022 0.00022 2.61282 R14 2.05434 -0.00001 0.00000 0.00000 0.00000 2.05434 R15 2.61353 -0.00010 0.00000 -0.00017 -0.00017 2.61336 R16 2.05424 0.00001 0.00000 0.00005 0.00005 2.05430 R17 2.05784 0.00000 0.00000 -0.00011 -0.00011 2.05774 R18 2.86241 0.00000 0.00000 -0.00002 -0.00002 2.86239 R19 2.05769 0.00001 0.00000 0.00010 0.00010 2.05779 R20 2.86206 0.00001 0.00000 0.00005 0.00005 2.86211 R21 2.07537 0.00001 0.00000 0.00028 0.00028 2.07565 R22 2.07640 -0.00001 0.00000 -0.00009 -0.00009 2.07631 R23 2.94353 0.00000 0.00000 -0.00004 -0.00003 2.94350 R24 2.07618 0.00001 0.00000 0.00009 0.00009 2.07627 R25 2.07568 0.00000 0.00000 -0.00026 -0.00026 2.07542 A1 1.84770 -0.00003 0.00000 0.00073 0.00071 1.84841 A2 1.91197 0.00000 0.00000 -0.00066 -0.00066 1.91131 A3 1.91768 0.00001 0.00000 0.00010 0.00011 1.91779 A4 1.87294 0.00000 0.00000 0.00063 0.00062 1.87356 A5 1.92994 -0.00002 0.00000 -0.00033 -0.00033 1.92962 A6 1.91271 -0.00004 0.00000 0.00061 0.00061 1.91332 A7 1.91772 0.00004 0.00000 -0.00033 -0.00032 1.91740 A8 1.84832 -0.00002 0.00000 0.00082 0.00079 1.84911 A9 2.03181 -0.00001 0.00000 -0.00074 -0.00073 2.03108 A10 1.90092 0.00005 0.00000 0.00075 0.00075 1.90167 A11 1.78802 -0.00006 0.00000 -0.00255 -0.00252 1.78550 A12 2.22004 0.00000 0.00000 0.00046 0.00045 2.22049 A13 1.54620 0.00000 0.00000 0.00119 0.00121 1.54741 A14 1.86958 -0.00002 0.00000 0.00007 0.00003 1.86961 A15 1.90251 -0.00001 0.00000 -0.00012 -0.00011 1.90240 A16 2.03255 0.00001 0.00000 -0.00048 -0.00047 2.03208 A17 1.78335 -0.00001 0.00000 0.00545 0.00548 1.78883 A18 2.22186 -0.00001 0.00000 -0.00062 -0.00063 2.22122 A19 1.86710 0.00002 0.00000 -0.00012 -0.00017 1.86693 A20 1.54525 0.00002 0.00000 -0.00241 -0.00239 1.54286 A21 2.06900 -0.00003 0.00000 0.00040 0.00037 2.06937 A22 2.09019 0.00001 0.00000 -0.00007 -0.00006 2.09014 A23 2.09699 0.00002 0.00000 -0.00070 -0.00069 2.09630 A24 2.06885 0.00003 0.00000 -0.00037 -0.00040 2.06845 A25 2.09031 -0.00001 0.00000 0.00014 0.00015 2.09046 A26 2.09636 -0.00001 0.00000 0.00082 0.00083 2.09718 A27 1.69913 0.00000 0.00000 0.00177 0.00178 1.70092 A28 1.73740 -0.00001 0.00000 -0.00287 -0.00286 1.73455 A29 1.64219 0.00000 0.00000 0.00337 0.00335 1.64554 A30 2.07654 -0.00001 0.00000 0.00080 0.00080 2.07734 A31 2.10721 0.00001 0.00000 -0.00289 -0.00292 2.10428 A32 2.02295 0.00000 0.00000 0.00109 0.00112 2.02407 A33 1.69846 -0.00002 0.00000 -0.00069 -0.00067 1.69779 A34 1.73488 0.00002 0.00000 0.00236 0.00237 1.73725 A35 1.64527 0.00001 0.00000 -0.00386 -0.00389 1.64139 A36 2.07751 0.00000 0.00000 -0.00055 -0.00055 2.07695 A37 2.10478 0.00000 0.00000 0.00269 0.00265 2.10743 A38 2.02443 -0.00001 0.00000 -0.00120 -0.00116 2.02326 A39 1.92360 0.00000 0.00000 -0.00118 -0.00114 1.92247 A40 1.88487 0.00002 0.00000 0.00165 0.00169 1.88655 A41 1.96944 -0.00003 0.00000 -0.00020 -0.00032 1.96911 A42 1.83853 -0.00001 0.00000 -0.00067 -0.00069 1.83784 A43 1.93663 0.00001 0.00000 0.00023 0.00026 1.93689 A44 1.90531 0.00001 0.00000 0.00020 0.00024 1.90555 A45 1.96889 0.00002 0.00000 0.00043 0.00031 1.96920 A46 1.88701 -0.00001 0.00000 -0.00182 -0.00178 1.88523 A47 1.92199 0.00000 0.00000 0.00125 0.00129 1.92328 A48 1.90586 -0.00001 0.00000 -0.00041 -0.00037 1.90549 A49 1.93675 -0.00001 0.00000 -0.00019 -0.00016 1.93659 A50 1.83796 0.00000 0.00000 0.00068 0.00067 1.83863 D1 2.37045 -0.00003 0.00000 -0.00540 -0.00540 2.36505 D2 -1.78928 -0.00004 0.00000 -0.00616 -0.00616 -1.79544 D3 0.29518 0.00002 0.00000 -0.00612 -0.00612 0.28906 D4 -0.18336 0.00001 0.00000 0.00040 0.00039 -0.18297 D5 2.47902 -0.00002 0.00000 -0.00189 -0.00189 2.47712 D6 -2.15509 -0.00001 0.00000 -0.00196 -0.00193 -2.15701 D7 -0.29522 -0.00005 0.00000 0.00961 0.00960 -0.28562 D8 -2.37001 -0.00003 0.00000 0.00970 0.00970 -2.36032 D9 1.78921 -0.00001 0.00000 0.00992 0.00992 1.79913 D10 -2.47141 -0.00001 0.00000 -0.01027 -0.01027 -2.48168 D11 0.18330 0.00005 0.00000 -0.00931 -0.00931 0.17400 D12 2.15938 0.00002 0.00000 -0.01013 -0.01017 2.14922 D13 0.00009 -0.00004 0.00000 0.00572 0.00572 0.00581 D14 -2.59588 -0.00001 0.00000 0.00824 0.00824 -2.58764 D15 1.91616 -0.00005 0.00000 0.01186 0.01187 1.92803 D16 2.58773 0.00003 0.00000 0.00640 0.00641 2.59414 D17 -0.00824 0.00005 0.00000 0.00893 0.00893 0.00069 D18 -1.77939 0.00002 0.00000 0.01255 0.01256 -1.76683 D19 -1.92180 0.00001 0.00000 0.00828 0.00826 -1.91353 D20 1.76542 0.00004 0.00000 0.01080 0.01078 1.77620 D21 -0.00573 0.00001 0.00000 0.01442 0.01442 0.00869 D22 -0.99780 -0.00001 0.00000 -0.01246 -0.01245 -1.01025 D23 1.11638 -0.00002 0.00000 -0.01187 -0.01185 1.10453 D24 -3.12229 -0.00002 0.00000 -0.01046 -0.01043 -3.13272 D25 -3.03567 0.00001 0.00000 -0.01177 -0.01177 -3.04744 D26 -0.92149 0.00000 0.00000 -0.01117 -0.01117 -0.93266 D27 1.12302 0.00000 0.00000 -0.00977 -0.00975 1.11328 D28 1.00130 0.00001 0.00000 -0.01272 -0.01271 0.98859 D29 3.11548 0.00000 0.00000 -0.01212 -0.01211 3.10337 D30 -1.12319 0.00001 0.00000 -0.01072 -0.01069 -1.13388 D31 1.00641 -0.00001 0.00000 -0.01007 -0.01008 0.99633 D32 -1.10796 -0.00001 0.00000 -0.00990 -0.00991 -1.11787 D33 3.12892 -0.00001 0.00000 -0.00820 -0.00824 3.12068 D34 -0.99149 0.00000 0.00000 -0.01226 -0.01227 -1.00376 D35 -3.10586 0.00000 0.00000 -0.01209 -0.01210 -3.11796 D36 1.13103 0.00001 0.00000 -0.01039 -0.01043 1.12060 D37 3.04442 0.00001 0.00000 -0.01068 -0.01067 3.03375 D38 0.93005 0.00000 0.00000 -0.01050 -0.01051 0.91955 D39 -1.11625 0.00001 0.00000 -0.00881 -0.00883 -1.12508 D40 -0.00478 0.00001 0.00000 0.00809 0.00809 0.00331 D41 -2.89618 0.00000 0.00000 0.00537 0.00537 -2.89081 D42 2.88972 0.00000 0.00000 0.00631 0.00631 2.89603 D43 -0.00168 0.00000 0.00000 0.00359 0.00359 0.00191 D44 1.15363 0.00000 0.00000 -0.00337 -0.00339 1.15024 D45 2.98704 0.00001 0.00000 -0.00116 -0.00116 2.98588 D46 -0.58095 0.00000 0.00000 0.00101 0.00103 -0.57992 D47 -1.73988 0.00000 0.00000 -0.00168 -0.00170 -1.74157 D48 0.09354 0.00001 0.00000 0.00053 0.00053 0.09407 D49 2.80873 0.00000 0.00000 0.00271 0.00272 2.81145 D50 -1.15073 -0.00001 0.00000 -0.00284 -0.00282 -1.15355 D51 -2.98725 0.00001 0.00000 -0.00076 -0.00077 -2.98802 D52 0.58116 -0.00001 0.00000 0.00161 0.00159 0.58275 D53 1.73978 -0.00001 0.00000 -0.00021 -0.00019 1.73959 D54 -0.09674 0.00002 0.00000 0.00187 0.00186 -0.09487 D55 -2.81152 0.00000 0.00000 0.00424 0.00422 -2.80730 D56 1.22281 0.00000 0.00000 -0.01743 -0.01745 1.20536 D57 -2.95099 0.00000 0.00000 -0.01891 -0.01893 -2.96992 D58 -0.95147 -0.00001 0.00000 -0.01845 -0.01845 -0.96992 D59 -0.54098 0.00000 0.00000 -0.02106 -0.02106 -0.56204 D60 1.56841 0.00000 0.00000 -0.02254 -0.02255 1.54586 D61 -2.71526 -0.00001 0.00000 -0.02208 -0.02206 -2.73732 D62 3.01498 -0.00002 0.00000 -0.01873 -0.01874 2.99624 D63 -1.15882 -0.00002 0.00000 -0.02021 -0.02022 -1.17904 D64 0.84070 -0.00002 0.00000 -0.01975 -0.01974 0.82096 D65 0.97148 0.00000 0.00000 -0.01861 -0.01860 0.95287 D66 2.97133 0.00001 0.00000 -0.01911 -0.01909 2.95224 D67 -1.20428 0.00001 0.00000 -0.01786 -0.01784 -1.22212 D68 2.73592 -0.00002 0.00000 -0.02128 -0.02130 2.71462 D69 -1.54741 -0.00001 0.00000 -0.02179 -0.02178 -1.56920 D70 0.56017 -0.00001 0.00000 -0.02053 -0.02053 0.53963 D71 -0.81972 -0.00002 0.00000 -0.01905 -0.01906 -0.83878 D72 1.18014 -0.00002 0.00000 -0.01956 -0.01955 1.16059 D73 -2.99547 -0.00002 0.00000 -0.01831 -0.01830 -3.01377 D74 -0.01329 0.00000 0.00000 0.02817 0.02817 0.01488 D75 -2.11190 0.00001 0.00000 0.03047 0.03047 -2.08143 D76 2.15289 0.00001 0.00000 0.02999 0.02997 2.18287 D77 -2.18192 0.00001 0.00000 0.02969 0.02971 -2.15221 D78 2.00266 0.00002 0.00000 0.03199 0.03201 2.03467 D79 -0.01573 0.00002 0.00000 0.03151 0.03151 0.01578 D80 2.08259 0.00001 0.00000 0.03026 0.03025 2.11284 D81 -0.01602 0.00002 0.00000 0.03256 0.03256 0.01654 D82 -2.03442 0.00002 0.00000 0.03208 0.03206 -2.00236 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.055347 0.001800 NO RMS Displacement 0.011955 0.001200 NO Predicted change in Energy=-3.431259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.783261 -1.142394 -0.093555 2 6 0 2.578099 0.004976 0.174745 3 1 0 2.866179 0.011175 1.229789 4 1 0 3.473461 0.001129 -0.471735 5 8 0 1.782943 1.146722 -0.109253 6 6 0 0.714599 0.687828 -0.876830 7 1 0 0.382526 1.337526 -1.674952 8 6 0 0.718216 -0.695496 -0.870572 9 1 0 0.390305 -1.354732 -1.662532 10 6 0 -0.787522 -0.707411 1.529313 11 6 0 -0.781078 0.704053 1.529308 12 6 0 -1.103022 1.365691 0.358374 13 6 0 -1.111387 -1.367086 0.358140 14 1 0 -0.324106 -1.249072 2.350079 15 1 0 -0.311265 1.241750 2.349013 16 1 0 -0.961763 2.444074 0.304939 17 1 0 -0.977497 -2.446491 0.305841 18 6 0 -2.113862 -0.776462 -0.611453 19 1 0 -1.934663 -1.163642 -1.623598 20 1 0 -3.112491 -1.141195 -0.334100 21 6 0 -2.117316 0.781142 -0.602802 22 1 0 -3.112791 1.138191 -0.304951 23 1 0 -1.955820 1.179960 -1.613269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421341 0.000000 3 H 2.062686 1.093684 0.000000 4 H 2.075438 1.104367 1.806675 0.000000 5 O 2.289170 1.420040 2.062984 2.074037 0.000000 6 C 2.259484 2.246047 3.086260 2.871755 1.393240 7 H 3.257742 3.165061 4.045400 3.575972 2.109262 8 C 1.392047 2.245554 3.086203 2.869797 2.259871 9 H 2.108815 3.163990 4.044895 3.572423 3.257206 10 C 3.071129 3.697262 3.735721 4.760483 3.567912 11 C 3.552307 3.688851 3.724551 4.753881 3.074905 12 C 3.850371 3.928857 4.283531 4.847196 2.931794 13 C 2.938281 3.940620 4.298884 4.856082 3.861972 14 H 3.228579 3.837644 3.608489 4.893583 4.028374 15 H 4.004662 3.821711 3.586521 4.880565 3.230760 16 H 4.533951 4.300788 4.628984 5.122736 3.063999 17 H 3.079281 4.320780 4.654853 5.138725 4.550111 18 C 3.948378 4.821125 5.367621 5.642902 4.374463 19 H 4.020502 4.996471 5.707022 5.650777 4.631589 20 H 4.901658 5.827130 6.286350 6.685702 5.408363 21 C 4.378793 4.822233 5.365302 5.646449 3.948324 22 H 5.405283 5.822415 6.274845 6.685765 4.899651 23 H 4.656564 5.013383 5.718454 5.671846 4.030077 6 7 8 9 10 6 C 0.000000 7 H 1.081379 0.000000 8 C 1.383342 2.211989 0.000000 9 H 2.212362 2.692299 1.081350 0.000000 10 C 3.161105 3.977197 2.833167 3.463260 0.000000 11 C 2.833164 3.467354 3.156905 3.974742 1.411479 12 C 2.299777 2.518344 3.012592 3.703348 2.401748 13 C 3.013643 3.698670 2.303956 2.517607 1.382644 14 H 3.904284 4.836393 3.430084 4.077081 1.087110 15 H 3.430057 4.084460 3.895957 4.829742 2.167477 16 H 2.700217 2.636575 3.749808 4.486643 3.385456 17 H 3.753112 4.482409 2.706543 2.633877 2.134800 18 C 3.196054 3.439757 2.845060 2.776691 2.519290 19 H 3.317257 3.409962 2.797137 2.333132 3.385989 20 H 4.276272 4.489664 3.893683 3.752320 3.010972 21 C 2.846672 2.776379 3.208178 3.460224 2.920626 22 H 3.895997 3.759505 4.284735 4.508811 3.489649 23 H 2.813481 2.344460 3.349538 3.454185 3.847455 11 12 13 14 15 11 C 0.000000 12 C 1.382932 0.000000 13 C 2.402156 2.732790 0.000000 14 H 2.167299 3.377956 2.145125 0.000000 15 H 1.087087 2.145899 3.377838 2.490855 0.000000 16 H 2.135276 1.088907 3.814467 4.269489 2.459059 17 H 3.385466 3.814610 1.088934 2.457568 4.268669 18 C 2.924226 2.559528 1.514564 3.492457 4.010847 19 H 3.841856 3.319242 2.155564 4.288508 4.919651 20 H 3.508948 3.286634 2.129469 3.871891 4.552404 21 C 2.517413 1.514711 2.559333 4.007103 3.491016 22 H 2.998311 2.128598 3.274404 4.530450 3.860414 23 H 3.388554 2.156186 3.329709 4.926542 4.290461 16 17 18 19 20 16 H 0.000000 17 H 4.890590 0.000000 18 C 3.541040 2.218501 0.000000 19 H 4.204927 2.506910 1.098389 0.000000 20 H 4.229440 2.582928 1.098733 1.746594 0.000000 21 C 2.219153 3.541529 1.557632 2.203990 2.181274 22 H 2.589251 4.216929 2.181215 2.902629 2.279572 23 H 2.503130 4.217967 2.203679 2.343721 2.891699 21 22 23 21 C 0.000000 22 H 1.098713 0.000000 23 H 1.098263 1.747004 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 8 0 1.798008 -1.144343 -0.085234 2 6 0 2.585944 0.000388 0.213027 3 1 0 2.842597 0.000245 1.276171 4 1 0 3.500090 -0.001071 -0.406618 5 8 0 1.800969 1.144824 -0.087960 6 6 0 0.755310 0.691749 -0.889482 7 1 0 0.447865 1.346393 -1.693409 8 6 0 0.757040 -0.691591 -0.890961 9 1 0 0.451964 -1.345901 -1.696024 10 6 0 -0.819263 -0.714914 1.463091 11 6 0 -0.811088 0.696518 1.471278 12 6 0 -1.097330 1.365186 0.295077 13 6 0 -1.109042 -1.367532 0.279105 14 1 0 -0.381073 -1.261832 2.294161 15 1 0 -0.365146 1.228936 2.307595 16 1 0 -0.953223 2.443655 0.251970 17 1 0 -0.974986 -2.446811 0.224684 18 6 0 -2.081577 -0.770061 -0.716438 19 1 0 -1.872898 -1.151787 -1.724999 20 1 0 -3.088444 -1.134954 -0.470904 21 6 0 -2.083373 0.787474 -0.699064 22 1 0 -3.086809 1.144230 -0.428858 23 1 0 -1.891474 1.191748 -1.702019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521816 0.9984158 0.9270367 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 649.0256451933 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\ct1515\Transition State\Q2\endo (Need B3 level)\DONE\Opt Endo to TS B31g 2-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002924 0.000187 0.000562 Ang= -0.34 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) = -500.490582137 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 8 0.000170575 0.000258071 0.000134709 2 6 0.000064845 -0.000365226 -0.000083030 3 1 0.000013803 0.000050213 0.000002737 4 1 0.000051619 -0.000066153 0.000001904 5 8 -0.000488773 0.000150013 0.000107650 6 6 0.000314648 -0.000055087 0.000003972 7 1 0.000034105 -0.000017937 -0.000020978 8 6 -0.000178209 0.000066206 -0.000168956 9 1 -0.000061655 0.000010289 0.000008416 10 6 0.000060829 0.000016138 0.000072601 11 6 -0.000035748 0.000048442 -0.000114720 12 6 0.000034550 -0.000041250 0.000067311 13 6 -0.000025501 -0.000055332 -0.000005577 14 1 0.000015483 0.000002479 -0.000013708 15 1 0.000013841 -0.000003330 -0.000003216 16 1 -0.000018553 0.000000224 0.000028935 17 1 0.000005901 -0.000005641 0.000007082 18 6 -0.000030603 -0.000005341 -0.000010159 19 1 -0.000004112 -0.000011537 -0.000003391 20 1 0.000008852 0.000008257 0.000000018 21 6 0.000047395 0.000015506 -0.000003277 22 1 -0.000006378 0.000018197 -0.000007688 23 1 0.000013085 -0.000017203 -0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488773 RMS 0.000104787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247593 RMS 0.000043187 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00067 0.00172 0.00413 0.00522 Eigenvalues --- 0.01344 0.01446 0.01494 0.01605 0.02302 Eigenvalues --- 0.02441 0.02546 0.02846 0.03213 0.03549 Eigenvalues --- 0.03639 0.04080 0.04363 0.04662 0.05187 Eigenvalues --- 0.05193 0.05475 0.07188 0.07220 0.07507 Eigenvalues --- 0.07544 0.07945 0.08526 0.09181 0.09525 Eigenvalues --- 0.09702 0.10136 0.10658 0.11012 0.11805 Eigenvalues --- 0.11869 0.12696 0.14575 0.18609 0.18983 Eigenvalues --- 0.23216 0.25513 0.25834 0.25892 0.28657 Eigenvalues --- 0.29346 0.29888 0.30413 0.31511 0.31911 Eigenvalues --- 0.31984 0.32751 0.33975 0.35264 0.35272 Eigenvalues --- 0.35974 0.36065 0.37423 0.38792 0.39114 Eigenvalues --- 0.41581 0.41602 0.43847 Eigenvectors required to have negative eigenvalues: R9 R11 D16 D14 D10 1 0.56250 0.56230 0.17509 -0.17258 -0.15794 D5 R8 D52 D46 D59 1 0.15558 -0.12342 -0.11785 0.11677 0.11265 RFO step: Lambda0=2.367961643D-08 Lambda=-9.09609769D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00693455 RMS(Int)= 0.00003162 Iteration 2 RMS(Cart)= 0.00004139 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68595 -0.00022 0.00000 -0.00223 -0.00222 2.68372 R2 2.63059 0.00010 0.00000 0.00211 0.00211 2.63270 R3 2.06676 0.00001 0.00000 -0.00018 -0.00018 2.06659 R4 2.08695 0.00004 0.00000 0.00030 0.00030 2.08726 R5 2.68349 0.00025 0.00000 0.00166 0.00166 2.68514 R6 2.63284 -0.00018 0.00000 -0.00086 -0.00087 2.63197 R7 2.04351 -0.00001 0.00000 -0.00002 -0.00002 2.04349 R8 2.61414 -0.00010 0.00000 0.00002 0.00002 2.61416 R9 4.34595 -0.00002 0.00000 0.00526 0.00526 4.35121 R10 2.04346 0.00001 0.00000 0.00013 0.00013 2.04359 R11 4.35385 -0.00002 0.00000 -0.00787 -0.00787 4.34598 R12 2.66731 0.00000 0.00000 -0.00003 -0.00002 2.66728 R13 2.61282 0.00005 0.00000 0.00029 0.00029 2.61311 R14 2.05434 0.00000 0.00000 -0.00008 -0.00008 2.05426 R15 2.61336 -0.00010 0.00000 -0.00043 -0.00043 2.61293 R16 2.05430 0.00000 0.00000 0.00001 0.00001 2.05430 R17 2.05774 0.00000 0.00000 0.00002 0.00002 2.05775 R18 2.86239 -0.00001 0.00000 -0.00024 -0.00024 2.86215 R19 2.05779 0.00001 0.00000 0.00000 0.00000 2.05778 R20 2.86211 0.00001 0.00000 0.00021 0.00021 2.86232 R21 2.07565 0.00001 0.00000 -0.00013 -0.00013 2.07552 R22 2.07631 -0.00001 0.00000 -0.00003 -0.00003 2.07627 R23 2.94350 0.00002 0.00000 0.00007 0.00007 2.94357 R24 2.07627 0.00001 0.00000 0.00003 0.00003 2.07630 R25 2.07542 0.00000 0.00000 0.00011 0.00011 2.07553 A1 1.84841 0.00006 0.00000 -0.00068 -0.00071 1.84770 A2 1.91131 0.00003 0.00000 0.00132 0.00133 1.91264 A3 1.91779 0.00000 0.00000 0.00019 0.00019 1.91798 A4 1.87356 -0.00007 0.00000 -0.00107 -0.00109 1.87246 A5 1.92962 -0.00002 0.00000 0.00041 0.00041 1.93003 A6 1.91332 -0.00004 0.00000 -0.00136 -0.00135 1.91197 A7 1.91740 0.00010 0.00000 0.00047 0.00047 1.91788 A8 1.84911 -0.00002 0.00000 -0.00199 -0.00204 1.84707 A9 2.03108 0.00000 0.00000 0.00169 0.00169 2.03277 A10 1.90167 0.00007 0.00000 0.00039 0.00038 1.90205 A11 1.78550 -0.00011 0.00000 -0.00089 -0.00088 1.78462 A12 2.22049 -0.00003 0.00000 0.00062 0.00062 2.22111 A13 1.54741 0.00003 0.00000 -0.00199 -0.00199 1.54542 A14 1.86961 -0.00001 0.00000 -0.00194 -0.00195 1.86765 A15 1.90240 -0.00005 0.00000 -0.00141 -0.00142 1.90098 A16 2.03208 0.00005 0.00000 0.00040 0.00040 2.03248 A17 1.78883 -0.00004 0.00000 -0.00350 -0.00349 1.78534 A18 2.22122 0.00001 0.00000 -0.00023 -0.00023 2.22099 A19 1.86693 0.00004 0.00000 0.00219 0.00218 1.86911 A20 1.54286 0.00000 0.00000 0.00319 0.00320 1.54606 A21 2.06937 -0.00002 0.00000 -0.00074 -0.00075 2.06862 A22 2.09014 0.00001 0.00000 0.00016 0.00017 2.09031 A23 2.09630 0.00001 0.00000 0.00053 0.00053 2.09683 A24 2.06845 0.00003 0.00000 0.00083 0.00082 2.06927 A25 2.09046 -0.00002 0.00000 -0.00028 -0.00028 2.09018 A26 2.09718 -0.00002 0.00000 -0.00068 -0.00067 2.09651 A27 1.70092 -0.00002 0.00000 -0.00256 -0.00255 1.69837 A28 1.73455 0.00001 0.00000 0.00163 0.00163 1.73618 A29 1.64554 0.00001 0.00000 -0.00269 -0.00269 1.64284 A30 2.07734 -0.00002 0.00000 -0.00044 -0.00044 2.07690 A31 2.10428 0.00002 0.00000 0.00210 0.00208 2.10637 A32 2.02407 0.00000 0.00000 -0.00011 -0.00010 2.02397 A33 1.69779 -0.00004 0.00000 0.00098 0.00098 1.69877 A34 1.73725 0.00002 0.00000 -0.00114 -0.00114 1.73612 A35 1.64139 0.00000 0.00000 0.00349 0.00349 1.64488 A36 2.07695 -0.00001 0.00000 0.00008 0.00008 2.07703 A37 2.10743 0.00001 0.00000 -0.00171 -0.00172 2.10571 A38 2.02326 0.00001 0.00000 0.00024 0.00025 2.02351 A39 1.92247 0.00000 0.00000 0.00040 0.00041 1.92288 A40 1.88655 0.00001 0.00000 -0.00097 -0.00095 1.88560 A41 1.96911 -0.00002 0.00000 0.00027 0.00023 1.96934 A42 1.83784 0.00000 0.00000 0.00052 0.00051 1.83835 A43 1.93689 0.00001 0.00000 -0.00019 -0.00018 1.93671 A44 1.90555 0.00001 0.00000 -0.00004 -0.00003 1.90552 A45 1.96920 0.00001 0.00000 -0.00013 -0.00017 1.96903 A46 1.88523 -0.00001 0.00000 0.00105 0.00107 1.88629 A47 1.92328 0.00000 0.00000 -0.00062 -0.00060 1.92268 A48 1.90549 0.00000 0.00000 0.00011 0.00012 1.90561 A49 1.93659 -0.00001 0.00000 0.00005 0.00006 1.93665 A50 1.83863 0.00000 0.00000 -0.00045 -0.00045 1.83817 D1 2.36505 -0.00004 0.00000 0.01076 0.01076 2.37581 D2 -1.79544 -0.00004 0.00000 0.01224 0.01224 -1.78320 D3 0.28906 0.00003 0.00000 0.01227 0.01227 0.30134 D4 -0.18297 -0.00001 0.00000 -0.00457 -0.00457 -0.18754 D5 2.47712 0.00000 0.00000 -0.00681 -0.00682 2.47031 D6 -2.15701 -0.00001 0.00000 -0.00485 -0.00485 -2.16186 D7 -0.28562 -0.00006 0.00000 -0.01526 -0.01525 -0.30087 D8 -2.36032 -0.00004 0.00000 -0.01546 -0.01546 -2.37578 D9 1.79913 -0.00005 0.00000 -0.01540 -0.01540 1.78373 D10 -2.48168 0.00001 0.00000 0.00767 0.00766 -2.47402 D11 0.17400 0.00006 0.00000 0.01242 0.01242 0.18642 D12 2.14922 0.00003 0.00000 0.00997 0.00996 2.15917 D13 0.00581 -0.00006 0.00000 -0.00518 -0.00518 0.00063 D14 -2.58764 -0.00008 0.00000 -0.00279 -0.00279 -2.59043 D15 1.92803 -0.00011 0.00000 -0.00879 -0.00879 1.91924 D16 2.59414 0.00002 0.00000 0.00061 0.00060 2.59474 D17 0.00069 -0.00001 0.00000 0.00300 0.00300 0.00368 D18 -1.76683 -0.00004 0.00000 -0.00301 -0.00301 -1.76984 D19 -1.91353 0.00004 0.00000 -0.00341 -0.00341 -1.91695 D20 1.77620 0.00002 0.00000 -0.00102 -0.00102 1.77518 D21 0.00869 -0.00002 0.00000 -0.00702 -0.00703 0.00166 D22 -1.01025 0.00001 0.00000 0.00690 0.00691 -1.00335 D23 1.10453 -0.00001 0.00000 0.00616 0.00616 1.11069 D24 -3.13272 -0.00001 0.00000 0.00572 0.00573 -3.12699 D25 -3.04744 0.00001 0.00000 0.00570 0.00570 -3.04174 D26 -0.93266 -0.00001 0.00000 0.00496 0.00496 -0.92770 D27 1.11328 0.00000 0.00000 0.00452 0.00453 1.11781 D28 0.98859 0.00003 0.00000 0.00621 0.00620 0.99479 D29 3.10337 0.00001 0.00000 0.00547 0.00546 3.10883 D30 -1.13388 0.00002 0.00000 0.00503 0.00503 -1.12885 D31 0.99633 -0.00004 0.00000 0.00335 0.00334 0.99968 D32 -1.11787 -0.00003 0.00000 0.00328 0.00328 -1.11459 D33 3.12068 -0.00004 0.00000 0.00244 0.00243 3.12311 D34 -1.00376 0.00002 0.00000 0.00561 0.00562 -0.99813 D35 -3.11796 0.00003 0.00000 0.00555 0.00555 -3.11240 D36 1.12060 0.00002 0.00000 0.00471 0.00471 1.12530 D37 3.03375 0.00000 0.00000 0.00422 0.00422 3.03797 D38 0.91955 0.00001 0.00000 0.00416 0.00415 0.92370 D39 -1.12508 0.00000 0.00000 0.00332 0.00330 -1.12178 D40 0.00331 -0.00001 0.00000 -0.00254 -0.00254 0.00077 D41 -2.89081 -0.00001 0.00000 -0.00184 -0.00184 -2.89265 D42 2.89603 -0.00002 0.00000 -0.00270 -0.00270 2.89333 D43 0.00191 -0.00001 0.00000 -0.00200 -0.00200 -0.00009 D44 1.15024 0.00000 0.00000 0.00230 0.00230 1.15254 D45 2.98588 0.00000 0.00000 0.00158 0.00158 2.98746 D46 -0.57992 0.00002 0.00000 -0.00206 -0.00206 -0.58198 D47 -1.74157 0.00000 0.00000 0.00251 0.00251 -1.73906 D48 0.09407 0.00000 0.00000 0.00179 0.00179 0.09586 D49 2.81145 0.00002 0.00000 -0.00185 -0.00185 2.80961 D50 -1.15355 -0.00001 0.00000 0.00151 0.00151 -1.15204 D51 -2.98802 0.00000 0.00000 0.00127 0.00127 -2.98674 D52 0.58275 -0.00001 0.00000 -0.00278 -0.00278 0.57996 D53 1.73959 -0.00002 0.00000 0.00086 0.00087 1.74046 D54 -0.09487 -0.00001 0.00000 0.00063 0.00063 -0.09425 D55 -2.80730 -0.00001 0.00000 -0.00342 -0.00343 -2.81073 D56 1.20536 0.00000 0.00000 0.00893 0.00893 1.21429 D57 -2.96992 0.00000 0.00000 0.00971 0.00970 -2.96022 D58 -0.96992 0.00000 0.00000 0.00944 0.00943 -0.96049 D59 -0.56204 0.00002 0.00000 0.01319 0.01320 -0.54885 D60 1.54586 0.00002 0.00000 0.01397 0.01397 1.55983 D61 -2.73732 0.00001 0.00000 0.01370 0.01370 -2.72362 D62 2.99624 0.00001 0.00000 0.00936 0.00936 3.00560 D63 -1.17904 0.00001 0.00000 0.01014 0.01013 -1.16891 D64 0.82096 0.00001 0.00000 0.00987 0.00987 0.83082 D65 0.95287 0.00003 0.00000 0.00974 0.00974 0.96262 D66 2.95224 0.00003 0.00000 0.01003 0.01004 2.96228 D67 -1.22212 0.00003 0.00000 0.00949 0.00950 -1.21262 D68 2.71462 -0.00002 0.00000 0.01274 0.01274 2.72736 D69 -1.56920 -0.00002 0.00000 0.01303 0.01303 -1.55616 D70 0.53963 -0.00001 0.00000 0.01249 0.01249 0.55212 D71 -0.83878 0.00000 0.00000 0.00919 0.00919 -0.82959 D72 1.16059 0.00000 0.00000 0.00948 0.00948 1.17007 D73 -3.01377 0.00001 0.00000 0.00894 0.00894 -3.00483 D74 0.01488 -0.00001 0.00000 -0.01666 -0.01666 -0.00178 D75 -2.08143 -0.00001 0.00000 -0.01798 -0.01798 -2.09940 D76 2.18287 -0.00001 0.00000 -0.01753 -0.01753 2.16534 D77 -2.15221 0.00000 0.00000 -0.01724 -0.01723 -2.16944 D78 2.03467 0.00000 0.00000 -0.01856 -0.01855 2.01612 D79 0.01578 0.00000 0.00000 -0.01811 -0.01811 -0.00233 D80 2.11284 -0.00001 0.00000 -0.01773 -0.01773 2.09511 D81 0.01654 0.00000 0.00000 -0.01905 -0.01905 -0.00252 D82 -2.00236 0.00000 0.00000 -0.01860 -0.01861 -2.02096 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.032845 0.001800 NO RMS Displacement 0.006935 0.001200 NO Predicted change in Energy=-4.569385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.780570 -1.143293 -0.092685 2 6 0 2.578993 0.000560 0.173751 3 1 0 2.877216 0.002473 1.225892 4 1 0 3.467936 -0.000633 -0.481810 5 8 0 1.780860 1.144711 -0.096257 6 6 0 0.716742 0.691150 -0.871997 7 1 0 0.387237 1.345082 -1.667711 8 6 0 0.716448 -0.692200 -0.870542 9 1 0 0.389550 -1.347598 -1.666193 10 6 0 -0.785475 -0.706810 1.528821 11 6 0 -0.785279 0.704656 1.529566 12 6 0 -1.108101 1.366371 0.359187 13 6 0 -1.107716 -1.366450 0.356999 14 1 0 -0.318811 -1.246986 2.348665 15 1 0 -0.318494 1.243728 2.350100 16 1 0 -0.970005 2.445255 0.307439 17 1 0 -0.970748 -2.445415 0.303631 18 6 0 -2.115982 -0.778058 -0.608105 19 1 0 -1.946121 -1.170998 -1.619563 20 1 0 -3.113106 -1.138571 -0.320091 21 6 0 -2.115264 0.779611 -0.607918 22 1 0 -3.112758 1.141074 -0.322332 23 1 0 -1.942685 1.172576 -1.618911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420164 0.000000 3 H 2.062536 1.093591 0.000000 4 H 2.074679 1.104528 1.806988 0.000000 5 O 2.288007 1.420916 2.062712 2.075257 0.000000 6 C 2.259256 2.244655 3.089184 2.863543 1.392780 7 H 3.257928 3.162675 4.046669 3.564831 2.109929 8 C 1.393163 2.244892 3.089745 2.863576 2.259809 9 H 2.110120 3.161737 4.046644 3.562799 3.257614 10 C 3.066658 3.695434 3.743014 4.757398 3.557399 11 C 3.553899 3.694903 3.741543 4.757405 3.069531 12 C 3.853184 3.936304 4.300482 4.849339 2.933029 13 C 2.931588 3.936256 4.302163 4.848262 3.854250 14 H 3.221544 3.831957 3.610590 4.889217 4.013288 15 H 4.008883 3.831109 3.607925 4.889295 3.225176 16 H 4.539102 4.311589 4.648855 5.128412 3.069470 17 H 3.069583 4.312809 4.652907 5.127942 4.540954 18 C 3.947426 4.822897 5.376318 5.639192 4.375433 19 H 4.027450 5.006513 5.721732 5.654755 4.644713 20 H 4.898960 5.825933 6.290946 6.680657 5.405033 21 C 4.374992 4.822238 5.375096 5.638866 3.946502 22 H 5.405159 5.826054 6.290723 6.680903 4.898839 23 H 4.642762 5.003281 5.717822 5.651923 4.022939 6 7 8 9 10 6 C 0.000000 7 H 1.081370 0.000000 8 C 1.383351 2.212324 0.000000 9 H 2.212306 2.692681 1.081420 0.000000 10 C 3.158303 3.975340 2.830712 3.464016 0.000000 11 C 2.832623 3.465187 3.157041 3.975531 1.411466 12 C 2.302562 2.518890 3.013126 3.702804 2.402126 13 C 3.012108 3.699559 2.299792 2.517035 1.382798 14 H 3.898898 4.832039 3.426784 4.078111 1.087065 15 H 3.429135 4.080580 3.897623 4.831864 2.167296 16 H 2.704269 2.636988 3.751719 4.486575 3.385460 17 H 3.750702 4.483099 2.701680 2.633594 2.134986 18 C 3.201959 3.449144 2.845857 2.778780 2.518288 19 H 3.334260 3.431841 2.807054 2.342802 3.387460 20 H 4.280213 4.498556 3.894577 3.758229 3.003791 21 C 2.845668 2.775865 3.202155 3.452400 2.922916 22 H 3.894822 3.755214 4.280683 4.501735 3.501098 23 H 2.803962 2.336808 3.332931 3.434069 3.844403 11 12 13 14 15 11 C 0.000000 12 C 1.382703 0.000000 13 C 2.401741 2.732822 0.000000 14 H 2.167354 3.377963 2.145548 0.000000 15 H 1.087090 2.145287 3.377626 2.490715 0.000000 16 H 2.134808 1.088917 3.814514 4.268877 2.457763 17 H 3.385301 3.814664 1.088932 2.458336 4.268870 18 C 2.922131 2.559308 1.514672 3.491734 4.008686 19 H 3.844820 3.325052 2.155904 4.289609 4.923241 20 H 3.498213 3.279664 2.128843 3.865501 4.540389 21 C 2.518595 1.514582 2.559648 4.009455 3.491943 22 H 3.006185 2.129291 3.281671 4.543479 3.867861 23 H 3.386952 2.155680 3.323860 4.922693 4.289068 16 17 18 19 20 16 H 0.000000 17 H 4.890672 0.000000 18 C 3.541361 2.218761 0.000000 19 H 4.212295 2.504828 1.098317 0.000000 20 H 4.222616 2.585841 1.098717 1.746864 0.000000 21 C 2.218979 3.541417 1.557670 2.203840 2.181274 22 H 2.586289 4.224091 2.181353 2.896468 2.279646 23 H 2.505323 4.210782 2.203800 2.343577 2.897968 21 22 23 21 C 0.000000 22 H 1.098731 0.000000 23 H 1.098322 1.746763 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 8 0 1.797032 -1.143454 -0.083333 2 6 0 2.587700 -0.000215 0.207722 3 1 0 2.855830 -0.000177 1.267933 4 1 0 3.494959 -0.000442 -0.422250 5 8 0 1.797744 1.144553 -0.082929 6 6 0 0.756094 0.692535 -0.889453 7 1 0 0.449481 1.347903 -1.693097 8 6 0 0.755564 -0.690816 -0.890406 9 1 0 0.451374 -1.344776 -1.696181 10 6 0 -0.814104 -0.709289 1.465168 11 6 0 -0.813732 0.702173 1.468365 12 6 0 -1.102988 1.365971 0.290414 13 6 0 -1.102923 -1.366842 0.283500 14 1 0 -0.371061 -1.250971 2.297036 15 1 0 -0.370436 1.239738 2.302798 16 1 0 -0.963324 2.444918 0.244491 17 1 0 -0.964641 -2.445739 0.232186 18 6 0 -2.083204 -0.776592 -0.708913 19 1 0 -1.884653 -1.167815 -1.715801 20 1 0 -3.088179 -1.137413 -0.450047 21 6 0 -2.082274 0.781075 -0.706006 22 1 0 -3.087449 1.142232 -0.448326 23 1 0 -1.880909 1.175754 -1.710989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533844 0.9989325 0.9273398 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 649.1265907254 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\ct1515\Transition State\Q2\endo (Need B3 level)\DONE\Opt Endo to TS B31g 2-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001623 -0.000220 -0.000548 Ang= 0.20 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) = -500.490586025 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 8 -0.000145277 -0.000163462 -0.000037289 2 6 -0.000071316 0.000199972 -0.000060564 3 1 -0.000016795 -0.000022663 -0.000007330 4 1 0.000002653 0.000038994 0.000006773 5 8 0.000050603 -0.000122653 0.000002089 6 6 0.000022281 0.000024981 0.000023820 7 1 0.000030085 0.000013493 -0.000002627 8 6 0.000149936 0.000020210 0.000064080 9 1 -0.000010391 0.000016141 0.000000176 10 6 0.000011414 0.000014084 -0.000021440 11 6 -0.000005486 0.000006378 0.000017906 12 6 0.000011692 -0.000005058 -0.000011226 13 6 -0.000029521 -0.000006955 0.000037138 14 1 0.000004820 0.000001630 -0.000002088 15 1 -0.000001010 -0.000002317 0.000001954 16 1 -0.000015964 0.000002780 -0.000009767 17 1 0.000004294 0.000000291 0.000009881 18 6 0.000001579 -0.000006981 0.000000958 19 1 0.000013584 0.000003182 -0.000000583 20 1 -0.000002003 -0.000007292 -0.000016193 21 6 -0.000000293 -0.000008435 0.000000195 22 1 0.000005148 0.000000348 0.000007304 23 1 -0.000010035 0.000003333 -0.000003165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199972 RMS 0.000047129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149078 RMS 0.000022361 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00062 0.00180 0.00332 0.00547 Eigenvalues --- 0.01344 0.01446 0.01493 0.01605 0.02303 Eigenvalues --- 0.02443 0.02546 0.02845 0.03213 0.03541 Eigenvalues --- 0.03636 0.04080 0.04363 0.04663 0.05185 Eigenvalues --- 0.05193 0.05475 0.07173 0.07214 0.07507 Eigenvalues --- 0.07537 0.07949 0.08526 0.09180 0.09526 Eigenvalues --- 0.09709 0.10152 0.10658 0.11010 0.11805 Eigenvalues --- 0.11869 0.12692 0.14575 0.18607 0.18978 Eigenvalues --- 0.23189 0.25514 0.25825 0.25892 0.28657 Eigenvalues --- 0.29300 0.29888 0.30413 0.31511 0.31911 Eigenvalues --- 0.31984 0.32756 0.33977 0.35263 0.35272 Eigenvalues --- 0.35974 0.36065 0.37388 0.38792 0.39108 Eigenvalues --- 0.41578 0.41601 0.43847 Eigenvectors required to have negative eigenvalues: R11 R9 D16 D14 D10 1 0.56295 0.56137 0.17591 -0.17272 -0.15596 D5 R8 D52 D46 D59 1 0.15358 -0.12330 -0.11791 0.11695 0.11279 RFO step: Lambda0=8.247408301D-09 Lambda=-1.35831580D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157820 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68372 0.00010 0.00000 0.00108 0.00108 2.68480 R2 2.63270 -0.00011 0.00000 -0.00064 -0.00064 2.63206 R3 2.06659 -0.00001 0.00000 -0.00009 -0.00009 2.06650 R4 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R5 2.68514 -0.00015 0.00000 -0.00122 -0.00122 2.68392 R6 2.63197 -0.00007 0.00000 0.00014 0.00014 2.63211 R7 2.04349 0.00000 0.00000 0.00008 0.00008 2.04357 R8 2.61416 0.00001 0.00000 0.00016 0.00016 2.61431 R9 4.35121 0.00001 0.00000 -0.00297 -0.00297 4.34824 R10 2.04359 -0.00001 0.00000 -0.00004 -0.00004 2.04355 R11 4.34598 0.00001 0.00000 0.00287 0.00287 4.34885 R12 2.66728 0.00000 0.00000 -0.00004 -0.00004 2.66725 R13 2.61311 -0.00001 0.00000 -0.00010 -0.00010 2.61301 R14 2.05426 0.00000 0.00000 0.00003 0.00003 2.05429 R15 2.61293 0.00001 0.00000 0.00017 0.00017 2.61310 R16 2.05430 0.00000 0.00000 -0.00003 -0.00003 2.05427 R17 2.05775 0.00000 0.00000 0.00003 0.00003 2.05778 R18 2.86215 0.00000 0.00000 0.00009 0.00009 2.86224 R19 2.05778 0.00000 0.00000 -0.00002 -0.00002 2.05776 R20 2.86232 0.00000 0.00000 -0.00009 -0.00009 2.86223 R21 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07551 R22 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R23 2.94357 0.00000 0.00000 -0.00005 -0.00004 2.94352 R24 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R25 2.07553 0.00000 0.00000 0.00001 0.00001 2.07554 A1 1.84770 -0.00009 0.00000 -0.00096 -0.00096 1.84674 A2 1.91264 -0.00005 0.00000 -0.00069 -0.00069 1.91195 A3 1.91798 0.00003 0.00000 -0.00002 -0.00002 1.91797 A4 1.87246 0.00006 0.00000 0.00014 0.00013 1.87260 A5 1.93003 0.00000 0.00000 0.00014 0.00014 1.93017 A6 1.91197 0.00000 0.00000 0.00046 0.00046 1.91243 A7 1.91788 -0.00004 0.00000 -0.00004 -0.00004 1.91784 A8 1.84707 -0.00001 0.00000 0.00008 0.00008 1.84715 A9 2.03277 -0.00001 0.00000 -0.00014 -0.00014 2.03263 A10 1.90205 0.00000 0.00000 -0.00072 -0.00072 1.90133 A11 1.78462 -0.00001 0.00000 0.00055 0.00055 1.78517 A12 2.22111 0.00000 0.00000 -0.00013 -0.00013 2.22098 A13 1.54542 0.00001 0.00000 0.00054 0.00054 1.54597 A14 1.86765 0.00000 0.00000 0.00079 0.00079 1.86845 A15 1.90098 0.00004 0.00000 0.00076 0.00076 1.90174 A16 2.03248 -0.00002 0.00000 0.00024 0.00024 2.03272 A17 1.78534 -0.00003 0.00000 -0.00060 -0.00060 1.78474 A18 2.22099 -0.00002 0.00000 -0.00020 -0.00020 2.22079 A19 1.86911 0.00000 0.00000 -0.00083 -0.00083 1.86828 A20 1.54606 0.00001 0.00000 -0.00013 -0.00013 1.54593 A21 2.06862 0.00000 0.00000 0.00035 0.00035 2.06897 A22 2.09031 0.00000 0.00000 -0.00008 -0.00008 2.09023 A23 2.09683 0.00000 0.00000 -0.00014 -0.00014 2.09670 A24 2.06927 0.00000 0.00000 -0.00036 -0.00036 2.06892 A25 2.09018 0.00000 0.00000 0.00005 0.00005 2.09022 A26 2.09651 0.00000 0.00000 0.00017 0.00017 2.09668 A27 1.69837 0.00000 0.00000 0.00012 0.00012 1.69848 A28 1.73618 0.00000 0.00000 0.00022 0.00023 1.73640 A29 1.64284 0.00001 0.00000 0.00095 0.00095 1.64379 A30 2.07690 0.00000 0.00000 0.00008 0.00008 2.07698 A31 2.10637 0.00000 0.00000 -0.00019 -0.00019 2.10618 A32 2.02397 0.00000 0.00000 -0.00042 -0.00042 2.02355 A33 1.69877 -0.00001 0.00000 -0.00025 -0.00025 1.69853 A34 1.73612 0.00000 0.00000 -0.00006 -0.00006 1.73606 A35 1.64488 0.00000 0.00000 -0.00086 -0.00086 1.64401 A36 2.07703 0.00000 0.00000 0.00000 0.00000 2.07703 A37 2.10571 0.00000 0.00000 0.00024 0.00024 2.10595 A38 2.02351 -0.00001 0.00000 0.00025 0.00025 2.02376 A39 1.92288 0.00000 0.00000 -0.00009 -0.00009 1.92279 A40 1.88560 0.00000 0.00000 0.00030 0.00030 1.88590 A41 1.96934 0.00000 0.00000 -0.00015 -0.00015 1.96919 A42 1.83835 0.00000 0.00000 -0.00007 -0.00007 1.83828 A43 1.93671 0.00000 0.00000 -0.00007 -0.00007 1.93664 A44 1.90552 0.00000 0.00000 0.00010 0.00010 1.90562 A45 1.96903 0.00000 0.00000 0.00016 0.00016 1.96919 A46 1.88629 0.00000 0.00000 -0.00028 -0.00028 1.88601 A47 1.92268 0.00000 0.00000 0.00001 0.00001 1.92269 A48 1.90561 0.00000 0.00000 0.00001 0.00001 1.90563 A49 1.93665 0.00000 0.00000 0.00004 0.00004 1.93670 A50 1.83817 0.00000 0.00000 0.00003 0.00003 1.83821 D1 2.37581 0.00001 0.00000 0.00178 0.00178 2.37759 D2 -1.78320 0.00001 0.00000 0.00151 0.00151 -1.78169 D3 0.30134 0.00001 0.00000 0.00153 0.00153 0.30287 D4 -0.18754 0.00001 0.00000 -0.00019 -0.00019 -0.18773 D5 2.47031 0.00001 0.00000 0.00112 0.00112 2.47143 D6 -2.16186 0.00001 0.00000 0.00073 0.00073 -2.16113 D7 -0.30087 -0.00001 0.00000 -0.00233 -0.00233 -0.30321 D8 -2.37578 0.00001 0.00000 -0.00184 -0.00184 -2.37762 D9 1.78373 0.00003 0.00000 -0.00229 -0.00229 1.78144 D10 -2.47402 0.00001 0.00000 0.00387 0.00387 -2.47014 D11 0.18642 0.00001 0.00000 0.00213 0.00213 0.18855 D12 2.15917 0.00000 0.00000 0.00300 0.00300 2.16218 D13 0.00063 0.00000 0.00000 -0.00109 -0.00109 -0.00046 D14 -2.59043 -0.00001 0.00000 -0.00279 -0.00279 -2.59322 D15 1.91924 -0.00001 0.00000 -0.00183 -0.00183 1.91740 D16 2.59474 0.00000 0.00000 -0.00311 -0.00311 2.59163 D17 0.00368 -0.00001 0.00000 -0.00481 -0.00481 -0.00113 D18 -1.76984 -0.00001 0.00000 -0.00385 -0.00385 -1.77369 D19 -1.91695 0.00001 0.00000 -0.00177 -0.00177 -1.91872 D20 1.77518 0.00000 0.00000 -0.00347 -0.00347 1.77171 D21 0.00166 0.00000 0.00000 -0.00251 -0.00251 -0.00085 D22 -1.00335 0.00001 0.00000 0.00272 0.00272 -1.00062 D23 1.11069 0.00001 0.00000 0.00290 0.00290 1.11359 D24 -3.12699 0.00001 0.00000 0.00271 0.00271 -3.12427 D25 -3.04174 0.00001 0.00000 0.00270 0.00270 -3.03904 D26 -0.92770 0.00001 0.00000 0.00287 0.00287 -0.92483 D27 1.11781 0.00001 0.00000 0.00269 0.00269 1.12049 D28 0.99479 0.00001 0.00000 0.00246 0.00246 0.99725 D29 3.10883 0.00001 0.00000 0.00263 0.00263 3.11146 D30 -1.12885 0.00000 0.00000 0.00245 0.00245 -1.12640 D31 0.99968 0.00003 0.00000 0.00266 0.00266 1.00233 D32 -1.11459 0.00003 0.00000 0.00274 0.00274 -1.11185 D33 3.12311 0.00003 0.00000 0.00269 0.00269 3.12580 D34 -0.99813 0.00000 0.00000 0.00239 0.00238 -0.99575 D35 -3.11240 0.00000 0.00000 0.00247 0.00247 -3.10994 D36 1.12530 0.00000 0.00000 0.00242 0.00242 1.12772 D37 3.03797 0.00001 0.00000 0.00283 0.00283 3.04079 D38 0.92370 0.00001 0.00000 0.00291 0.00291 0.92661 D39 -1.12178 0.00001 0.00000 0.00286 0.00286 -1.11892 D40 0.00077 -0.00001 0.00000 -0.00131 -0.00131 -0.00054 D41 -2.89265 -0.00001 0.00000 -0.00072 -0.00072 -2.89337 D42 2.89333 0.00000 0.00000 -0.00074 -0.00074 2.89259 D43 -0.00009 0.00000 0.00000 -0.00015 -0.00015 -0.00024 D44 1.15254 0.00001 0.00000 -0.00001 -0.00001 1.15253 D45 2.98746 0.00000 0.00000 -0.00023 -0.00023 2.98723 D46 -0.58198 0.00001 0.00000 0.00111 0.00111 -0.58087 D47 -1.73906 0.00000 0.00000 -0.00059 -0.00059 -1.73966 D48 0.09586 0.00000 0.00000 -0.00081 -0.00081 0.09504 D49 2.80961 0.00000 0.00000 0.00053 0.00053 2.81013 D50 -1.15204 0.00000 0.00000 -0.00014 -0.00014 -1.15218 D51 -2.98674 0.00000 0.00000 -0.00050 -0.00050 -2.98724 D52 0.57996 0.00000 0.00000 0.00102 0.00102 0.58098 D53 1.74046 0.00000 0.00000 -0.00076 -0.00075 1.73970 D54 -0.09425 0.00000 0.00000 -0.00111 -0.00111 -0.09536 D55 -2.81073 0.00000 0.00000 0.00040 0.00040 -2.81032 D56 1.21429 0.00000 0.00000 0.00003 0.00003 1.21432 D57 -2.96022 0.00000 0.00000 -0.00004 -0.00004 -2.96026 D58 -0.96049 0.00000 0.00000 -0.00015 -0.00015 -0.96064 D59 -0.54885 0.00000 0.00000 -0.00066 -0.00066 -0.54950 D60 1.55983 0.00000 0.00000 -0.00073 -0.00073 1.55910 D61 -2.72362 0.00000 0.00000 -0.00084 -0.00084 -2.72446 D62 3.00560 0.00000 0.00000 0.00070 0.00070 3.00630 D63 -1.16891 0.00000 0.00000 0.00063 0.00063 -1.16828 D64 0.83082 0.00000 0.00000 0.00052 0.00052 0.83134 D65 0.96262 0.00000 0.00000 -0.00024 -0.00024 0.96238 D66 2.96228 0.00000 0.00000 -0.00020 -0.00020 2.96207 D67 -1.21262 0.00000 0.00000 0.00004 0.00004 -1.21259 D68 2.72736 -0.00001 0.00000 -0.00102 -0.00102 2.72634 D69 -1.55616 -0.00001 0.00000 -0.00098 -0.00098 -1.55715 D70 0.55212 -0.00001 0.00000 -0.00074 -0.00074 0.55138 D71 -0.82959 0.00000 0.00000 0.00022 0.00022 -0.82936 D72 1.17007 0.00000 0.00000 0.00026 0.00026 1.17033 D73 -3.00483 0.00000 0.00000 0.00050 0.00050 -3.00433 D74 -0.00178 0.00000 0.00000 0.00045 0.00045 -0.00133 D75 -2.09940 0.00001 0.00000 0.00069 0.00069 -2.09871 D76 2.16534 0.00000 0.00000 0.00062 0.00062 2.16596 D77 -2.16944 0.00000 0.00000 0.00074 0.00074 -2.16870 D78 2.01612 0.00001 0.00000 0.00098 0.00098 2.01710 D79 -0.00233 0.00001 0.00000 0.00091 0.00091 -0.00142 D80 2.09511 0.00001 0.00000 0.00081 0.00081 2.09592 D81 -0.00252 0.00001 0.00000 0.00105 0.00105 -0.00146 D82 -2.02096 0.00001 0.00000 0.00098 0.00098 -2.01999 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008201 0.001800 NO RMS Displacement 0.001578 0.001200 NO Predicted change in Energy=-6.751861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.780453 -1.144517 -0.094794 2 6 0 2.579168 -0.000528 0.173222 3 1 0 2.879004 -0.001867 1.224854 4 1 0 3.467001 0.000251 -0.483841 5 8 0 1.780607 1.143541 -0.092424 6 6 0 0.716861 0.692249 -0.870127 7 1 0 0.389554 1.347520 -1.665703 8 6 0 0.716654 -0.691184 -0.871187 9 1 0 0.388212 -1.344970 -1.667501 10 6 0 -0.785527 -0.705833 1.529226 11 6 0 -0.785997 0.705614 1.529509 12 6 0 -1.108227 1.366403 0.358340 13 6 0 -1.107935 -1.366409 0.358037 14 1 0 -0.318661 -1.245453 2.349344 15 1 0 -0.319690 1.245210 2.349948 16 1 0 -0.971170 2.445409 0.306061 17 1 0 -0.970180 -2.445290 0.305249 18 6 0 -2.115849 -0.778827 -0.607857 19 1 0 -1.945189 -1.172178 -1.619017 20 1 0 -3.113148 -1.139405 -0.320484 21 6 0 -2.115287 0.778819 -0.608449 22 1 0 -3.112737 1.140336 -0.322814 23 1 0 -1.942911 1.171343 -1.619654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420735 0.000000 3 H 2.062507 1.093542 0.000000 4 H 2.075162 1.104527 1.807037 0.000000 5 O 2.288059 1.420268 2.062440 2.074668 0.000000 6 C 2.259664 2.244261 3.089597 2.862054 1.392854 7 H 3.257699 3.161216 4.046422 3.561266 2.109939 8 C 1.392826 2.244272 3.089386 2.862260 2.259355 9 H 2.109958 3.161657 4.046442 3.562248 3.257655 10 C 3.068246 3.695589 3.743928 4.757624 3.554571 11 C 3.556403 3.696280 3.745074 4.758057 3.067556 12 C 3.854156 3.936960 4.303606 4.848541 2.932271 13 C 2.932077 3.936307 4.302212 4.848356 3.853107 14 H 3.223395 3.831809 3.610547 4.889781 4.009545 15 H 4.012250 3.833195 3.612850 4.890737 3.222850 16 H 4.540890 4.313369 4.653728 5.128363 3.070167 17 H 3.068880 4.311863 4.651044 5.127564 4.539238 18 C 3.946914 4.822761 5.376901 5.638312 4.375333 19 H 4.025472 5.005466 5.721020 5.652877 4.644846 20 H 4.898805 5.826083 6.291896 6.680109 5.404876 21 C 4.374912 4.822479 5.377120 5.637698 3.946808 22 H 5.405169 5.826269 6.292922 6.679721 4.898765 23 H 4.642396 5.003687 5.720010 5.650547 4.024647 6 7 8 9 10 6 C 0.000000 7 H 1.081411 0.000000 8 C 1.383434 2.212366 0.000000 9 H 2.212256 2.692491 1.081400 0.000000 10 C 3.157325 3.975506 2.831739 3.464855 0.000000 11 C 2.831433 3.464584 3.157902 3.975491 1.411447 12 C 2.300991 2.518026 3.012572 3.700663 2.401931 13 C 3.012696 3.701811 2.301313 2.518277 1.382748 14 H 3.897691 4.831737 3.427960 4.079781 1.087082 15 H 3.427695 4.079087 3.898633 4.832189 2.167293 16 H 2.703042 2.635296 3.751384 4.484399 3.385399 17 H 3.751236 4.485414 2.703016 2.635845 2.134930 18 C 3.202671 3.452164 2.846067 2.777353 2.518374 19 H 3.335181 3.435416 2.806423 2.340292 3.387289 20 H 4.280891 4.501481 3.895068 3.757157 3.004535 21 C 2.845529 2.777668 3.201536 3.449576 2.922688 22 H 3.894374 3.756637 4.280118 4.499063 3.500614 23 H 2.804587 2.339562 3.332040 3.430488 3.844317 11 12 13 14 15 11 C 0.000000 12 C 1.382791 0.000000 13 C 2.401930 2.732812 0.000000 14 H 2.167301 3.377766 2.145434 0.000000 15 H 1.087073 2.145456 3.377809 2.490663 0.000000 16 H 2.134948 1.088932 3.814625 4.268869 2.458126 17 H 3.385400 3.814562 1.088921 2.458131 4.268925 18 C 2.922397 2.559463 1.514627 3.491799 4.008930 19 H 3.844872 3.324882 2.155797 4.289388 4.923281 20 H 3.498885 3.280181 2.129037 3.866314 4.541035 21 C 2.518578 1.514631 2.559463 4.009249 3.491963 22 H 3.005629 2.129117 3.281243 4.543047 3.867269 23 H 3.387120 2.155738 3.323947 4.922604 4.289294 16 17 18 19 20 16 H 0.000000 17 H 4.890700 0.000000 18 C 3.541361 2.218878 0.000000 19 H 4.212075 2.504847 1.098315 0.000000 20 H 4.222739 2.586347 1.098728 1.746822 0.000000 21 C 2.218751 3.541327 1.557646 2.203763 2.181337 22 H 2.585539 4.223947 2.181335 2.896728 2.279742 23 H 2.505176 4.210878 2.203816 2.343522 2.897732 21 22 23 21 C 0.000000 22 H 1.098721 0.000000 23 H 1.098328 1.746782 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 8 0 1.797368 -1.144257 -0.082825 2 6 0 2.587965 0.000073 0.206928 3 1 0 2.857748 -0.000405 1.266669 4 1 0 3.494139 0.000494 -0.424599 5 8 0 1.797120 1.143802 -0.082226 6 6 0 0.756006 0.691732 -0.889540 7 1 0 0.451380 1.346334 -1.694617 8 6 0 0.756032 -0.691702 -0.889533 9 1 0 0.450483 -1.346156 -1.694365 10 6 0 -0.813859 -0.704753 1.467163 11 6 0 -0.814543 0.706694 1.466339 12 6 0 -1.103405 1.366526 0.285961 13 6 0 -1.102705 -1.366285 0.287785 14 1 0 -0.370446 -1.243662 2.300655 15 1 0 -0.371855 1.247000 2.299299 16 1 0 -0.965073 2.445515 0.236767 17 1 0 -0.963346 -2.445184 0.239776 18 6 0 -2.082806 -0.779618 -0.706859 19 1 0 -1.883378 -1.173720 -1.712447 20 1 0 -3.087827 -1.140142 -0.447709 21 6 0 -2.082455 0.778027 -0.708643 22 1 0 -3.087683 1.139597 -0.451794 23 1 0 -1.881425 1.169800 -1.714837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534879 0.9989316 0.9273099 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 649.1340480454 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\ct1515\Transition State\Q2\endo (Need B3 level)\DONE\Opt Endo to TS B31g 2-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001163 0.000035 -0.000105 Ang= 0.13 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) = -500.490586409 A.U. after 8 cycles NFock= 8 Conv=0.81D-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 8 0.000050734 0.000114064 0.000006107 2 6 0.000020726 -0.000142200 0.000024903 3 1 0.000004338 0.000018432 0.000008640 4 1 0.000010396 -0.000033216 0.000004835 5 8 -0.000038083 0.000094393 0.000022765 6 6 -0.000001856 -0.000049462 -0.000014608 7 1 -0.000017900 -0.000008405 0.000002816 8 6 -0.000046090 0.000008861 -0.000049349 9 1 0.000004623 -0.000005956 -0.000001614 10 6 0.000004050 -0.000001277 0.000003431 11 6 0.000000811 0.000006133 -0.000020059 12 6 -0.000004545 -0.000001346 0.000021096 13 6 0.000003736 0.000002990 -0.000005877 14 1 -0.000002516 0.000001787 -0.000000988 15 1 0.000000767 0.000002306 -0.000001394 16 1 0.000006934 -0.000001473 0.000004666 17 1 -0.000004588 -0.000001623 0.000004571 18 6 0.000004634 -0.000006097 -0.000004514 19 1 0.000001673 -0.000000559 -0.000000169 20 1 0.000001217 -0.000000934 -0.000002928 21 6 0.000000028 0.000004000 -0.000001541 22 1 0.000000161 0.000000262 0.000000111 23 1 0.000000753 -0.000000680 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142200 RMS 0.000029103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098226 RMS 0.000014139 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03888 0.00063 0.00160 0.00323 0.00554 Eigenvalues --- 0.01343 0.01446 0.01492 0.01606 0.02303 Eigenvalues --- 0.02443 0.02546 0.02841 0.03212 0.03539 Eigenvalues --- 0.03635 0.04080 0.04363 0.04669 0.05183 Eigenvalues --- 0.05193 0.05474 0.07141 0.07211 0.07507 Eigenvalues --- 0.07527 0.07952 0.08526 0.09177 0.09531 Eigenvalues --- 0.09754 0.10186 0.10659 0.11049 0.11805 Eigenvalues --- 0.11869 0.12693 0.14575 0.18611 0.18972 Eigenvalues --- 0.23252 0.25514 0.25844 0.25892 0.28658 Eigenvalues --- 0.29301 0.29887 0.30413 0.31511 0.31912 Eigenvalues --- 0.31984 0.32763 0.33984 0.35263 0.35272 Eigenvalues --- 0.35974 0.36065 0.37468 0.38792 0.39126 Eigenvalues --- 0.41578 0.41603 0.43847 Eigenvectors required to have negative eigenvalues: R11 R9 D16 D14 D5 1 0.56506 0.55918 0.17463 -0.17412 0.15351 D10 R8 D46 D52 D59 1 -0.15344 -0.12312 0.11784 -0.11721 0.11218 RFO step: Lambda0=1.075162334D-09 Lambda=-2.47441277D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073641 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68480 -0.00008 0.00000 -0.00044 -0.00044 2.68436 R2 2.63206 0.00002 0.00000 0.00005 0.00005 2.63211 R3 2.06650 0.00001 0.00000 0.00004 0.00004 2.06654 R4 2.08725 0.00001 0.00000 0.00000 0.00000 2.08726 R5 2.68392 0.00010 0.00000 0.00050 0.00050 2.68442 R6 2.63211 0.00005 0.00000 0.00004 0.00004 2.63215 R7 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R8 2.61431 -0.00003 0.00000 -0.00006 -0.00006 2.61425 R9 4.34824 0.00000 0.00000 0.00004 0.00004 4.34828 R10 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R11 4.34885 0.00000 0.00000 -0.00027 -0.00027 4.34858 R12 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66723 R13 2.61301 0.00000 0.00000 0.00003 0.00003 2.61304 R14 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R15 2.61310 -0.00002 0.00000 -0.00003 -0.00003 2.61306 R16 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R17 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R18 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R19 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R20 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R21 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R22 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R23 2.94352 0.00001 0.00000 0.00002 0.00002 2.94355 R24 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R25 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 A1 1.84674 0.00006 0.00000 0.00042 0.00042 1.84716 A2 1.91195 0.00003 0.00000 0.00027 0.00027 1.91222 A3 1.91797 -0.00002 0.00000 -0.00004 -0.00004 1.91792 A4 1.87260 -0.00003 0.00000 0.00000 -0.00001 1.87259 A5 1.93017 -0.00001 0.00000 -0.00011 -0.00011 1.93006 A6 1.91243 -0.00001 0.00000 -0.00023 -0.00023 1.91219 A7 1.91784 0.00004 0.00000 0.00012 0.00012 1.91796 A8 1.84715 -0.00001 0.00000 0.00000 0.00000 1.84714 A9 2.03263 0.00001 0.00000 -0.00001 -0.00001 2.03263 A10 1.90133 0.00000 0.00000 0.00021 0.00021 1.90154 A11 1.78517 -0.00001 0.00000 -0.00025 -0.00025 1.78492 A12 2.22098 -0.00001 0.00000 -0.00011 -0.00011 2.22087 A13 1.54597 0.00000 0.00000 0.00006 0.00006 1.54603 A14 1.86845 0.00001 0.00000 -0.00003 -0.00003 1.86841 A15 1.90174 -0.00001 0.00000 -0.00018 -0.00018 1.90156 A16 2.03272 0.00001 0.00000 -0.00007 -0.00007 2.03265 A17 1.78474 -0.00001 0.00000 0.00020 0.00020 1.78494 A18 2.22079 0.00001 0.00000 0.00015 0.00015 2.22095 A19 1.86828 0.00000 0.00000 0.00006 0.00006 1.86834 A20 1.54593 0.00000 0.00000 -0.00005 -0.00005 1.54588 A21 2.06897 0.00000 0.00000 -0.00003 -0.00003 2.06894 A22 2.09023 0.00000 0.00000 0.00002 0.00002 2.09024 A23 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A24 2.06892 0.00000 0.00000 0.00002 0.00002 2.06893 A25 2.09022 0.00000 0.00000 0.00001 0.00001 2.09024 A26 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A27 1.69848 0.00000 0.00000 0.00008 0.00008 1.69857 A28 1.73640 0.00000 0.00000 -0.00015 -0.00015 1.73625 A29 1.64379 0.00000 0.00000 0.00009 0.00009 1.64389 A30 2.07698 0.00000 0.00000 -0.00002 -0.00002 2.07696 A31 2.10618 0.00000 0.00000 -0.00011 -0.00011 2.10607 A32 2.02355 0.00000 0.00000 0.00012 0.00012 2.02367 A33 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A34 1.73606 0.00000 0.00000 0.00015 0.00015 1.73621 A35 1.64401 0.00000 0.00000 -0.00008 -0.00008 1.64393 A36 2.07703 0.00000 0.00000 -0.00005 -0.00005 2.07698 A37 2.10595 0.00000 0.00000 0.00010 0.00010 2.10605 A38 2.02376 0.00000 0.00000 -0.00006 -0.00006 2.02370 A39 1.92279 0.00000 0.00000 -0.00003 -0.00003 1.92276 A40 1.88590 0.00000 0.00000 0.00004 0.00004 1.88595 A41 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A42 1.83828 0.00000 0.00000 -0.00003 -0.00003 1.83825 A43 1.93664 0.00000 0.00000 0.00003 0.00003 1.93667 A44 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90561 A45 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A46 1.88601 0.00000 0.00000 -0.00003 -0.00003 1.88598 A47 1.92269 0.00000 0.00000 0.00004 0.00004 1.92273 A48 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A49 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93667 A50 1.83821 0.00000 0.00000 0.00004 0.00004 1.83824 D1 2.37759 -0.00001 0.00000 -0.00117 -0.00117 2.37643 D2 -1.78169 -0.00002 0.00000 -0.00115 -0.00115 -1.78284 D3 0.30287 0.00000 0.00000 -0.00104 -0.00104 0.30183 D4 -0.18773 -0.00001 0.00000 0.00032 0.00032 -0.18741 D5 2.47143 0.00000 0.00000 0.00020 0.00020 2.47163 D6 -2.16113 0.00000 0.00000 0.00023 0.00023 -2.16090 D7 -0.30321 0.00001 0.00000 0.00138 0.00138 -0.30183 D8 -2.37762 0.00000 0.00000 0.00118 0.00118 -2.37644 D9 1.78144 -0.00001 0.00000 0.00139 0.00139 1.78282 D10 -2.47014 -0.00001 0.00000 -0.00128 -0.00128 -2.47142 D11 0.18855 -0.00001 0.00000 -0.00115 -0.00115 0.18740 D12 2.16218 -0.00001 0.00000 -0.00122 -0.00122 2.16096 D13 -0.00046 0.00000 0.00000 0.00047 0.00047 0.00000 D14 -2.59322 -0.00001 0.00000 0.00070 0.00070 -2.59252 D15 1.91740 -0.00001 0.00000 0.00064 0.00064 1.91804 D16 2.59163 0.00001 0.00000 0.00067 0.00067 2.59230 D17 -0.00113 0.00000 0.00000 0.00090 0.00090 -0.00022 D18 -1.77369 0.00000 0.00000 0.00085 0.00085 -1.77284 D19 -1.91872 0.00001 0.00000 0.00068 0.00068 -1.91804 D20 1.77171 0.00001 0.00000 0.00091 0.00091 1.77262 D21 -0.00085 0.00000 0.00000 0.00085 0.00085 0.00000 D22 -1.00062 0.00000 0.00000 -0.00088 -0.00088 -1.00150 D23 1.11359 0.00000 0.00000 -0.00092 -0.00092 1.11267 D24 -3.12427 0.00000 0.00000 -0.00080 -0.00080 -3.12507 D25 -3.03904 0.00000 0.00000 -0.00086 -0.00086 -3.03991 D26 -0.92483 -0.00001 0.00000 -0.00090 -0.00090 -0.92574 D27 1.12049 0.00000 0.00000 -0.00079 -0.00079 1.11971 D28 0.99725 0.00001 0.00000 -0.00077 -0.00077 0.99649 D29 3.11146 0.00000 0.00000 -0.00081 -0.00081 3.11066 D30 -1.12640 0.00000 0.00000 -0.00069 -0.00069 -1.12708 D31 1.00233 -0.00001 0.00000 -0.00084 -0.00084 1.00149 D32 -1.11185 -0.00001 0.00000 -0.00082 -0.00082 -1.11267 D33 3.12580 -0.00001 0.00000 -0.00077 -0.00077 3.12504 D34 -0.99575 0.00001 0.00000 -0.00075 -0.00075 -0.99650 D35 -3.10994 0.00001 0.00000 -0.00072 -0.00072 -3.11066 D36 1.12772 0.00001 0.00000 -0.00067 -0.00067 1.12705 D37 3.04079 0.00000 0.00000 -0.00091 -0.00091 3.03989 D38 0.92661 0.00000 0.00000 -0.00088 -0.00088 0.92572 D39 -1.11892 0.00000 0.00000 -0.00083 -0.00083 -1.11975 D40 -0.00054 0.00000 0.00000 0.00045 0.00045 -0.00009 D41 -2.89337 0.00000 0.00000 0.00031 0.00031 -2.89307 D42 2.89259 0.00000 0.00000 0.00036 0.00036 2.89295 D43 -0.00024 0.00000 0.00000 0.00021 0.00021 -0.00003 D44 1.15253 0.00000 0.00000 -0.00018 -0.00018 1.15235 D45 2.98723 0.00000 0.00000 -0.00003 -0.00003 2.98719 D46 -0.58087 0.00000 0.00000 -0.00008 -0.00008 -0.58095 D47 -1.73966 0.00000 0.00000 -0.00008 -0.00008 -1.73974 D48 0.09504 0.00000 0.00000 0.00006 0.00006 0.09510 D49 2.81013 0.00000 0.00000 0.00001 0.00001 2.81015 D50 -1.15218 0.00000 0.00000 -0.00012 -0.00012 -1.15230 D51 -2.98724 0.00000 0.00000 0.00001 0.00001 -2.98723 D52 0.58098 0.00000 0.00000 0.00002 0.00002 0.58100 D53 1.73970 0.00000 0.00000 0.00003 0.00003 1.73973 D54 -0.09536 0.00000 0.00000 0.00016 0.00016 -0.09520 D55 -2.81032 0.00000 0.00000 0.00017 0.00017 -2.81016 D56 1.21432 0.00000 0.00000 -0.00074 -0.00074 1.21358 D57 -2.96026 0.00000 0.00000 -0.00078 -0.00078 -2.96104 D58 -0.96064 0.00000 0.00000 -0.00073 -0.00073 -0.96137 D59 -0.54950 0.00000 0.00000 -0.00087 -0.00087 -0.55038 D60 1.55910 0.00000 0.00000 -0.00091 -0.00091 1.55819 D61 -2.72446 0.00000 0.00000 -0.00086 -0.00086 -2.72532 D62 3.00630 0.00000 0.00000 -0.00084 -0.00084 3.00546 D63 -1.16828 0.00000 0.00000 -0.00088 -0.00088 -1.16916 D64 0.83134 0.00000 0.00000 -0.00083 -0.00083 0.83051 D65 0.96238 0.00000 0.00000 -0.00070 -0.00070 0.96168 D66 2.96207 0.00000 0.00000 -0.00072 -0.00072 2.96135 D67 -1.21259 0.00000 0.00000 -0.00071 -0.00071 -1.21330 D68 2.72634 0.00000 0.00000 -0.00077 -0.00077 2.72557 D69 -1.55715 0.00000 0.00000 -0.00080 -0.00080 -1.55794 D70 0.55138 0.00000 0.00000 -0.00078 -0.00078 0.55060 D71 -0.82936 0.00000 0.00000 -0.00081 -0.00081 -0.83018 D72 1.17033 0.00000 0.00000 -0.00084 -0.00084 1.16949 D73 -3.00433 0.00000 0.00000 -0.00083 -0.00083 -3.00516 D74 -0.00133 0.00000 0.00000 0.00116 0.00116 -0.00016 D75 -2.09871 0.00000 0.00000 0.00122 0.00122 -2.09749 D76 2.16596 0.00000 0.00000 0.00119 0.00119 2.16715 D77 -2.16870 0.00000 0.00000 0.00119 0.00119 -2.16751 D78 2.01710 0.00000 0.00000 0.00124 0.00124 2.01834 D79 -0.00142 0.00000 0.00000 0.00122 0.00122 -0.00020 D80 2.09592 0.00000 0.00000 0.00121 0.00121 2.09712 D81 -0.00146 0.00000 0.00000 0.00126 0.00126 -0.00020 D82 -2.01999 0.00000 0.00000 0.00123 0.00123 -2.01875 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002842 0.001800 NO RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-1.231811D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.780511 -1.144110 -0.094409 2 6 0 2.578912 -0.000183 0.173562 3 1 0 2.877653 -0.000429 1.225530 4 1 0 3.467505 -0.000085 -0.482476 5 8 0 1.780595 1.143967 -0.093867 6 6 0 0.716660 0.691843 -0.870865 7 1 0 0.388772 1.346553 -1.666655 8 6 0 0.716624 -0.691556 -0.871186 9 1 0 0.388543 -1.345940 -1.667157 10 6 0 -0.785467 -0.706010 1.529099 11 6 0 -0.785398 0.705429 1.529388 12 6 0 -1.107804 1.366360 0.358368 13 6 0 -1.108040 -1.366431 0.357850 14 1 0 -0.318802 -1.245825 2.349199 15 1 0 -0.318702 1.244859 2.349721 16 1 0 -0.970328 2.445307 0.306080 17 1 0 -0.970651 -2.445365 0.305080 18 6 0 -2.115708 -0.778592 -0.608147 19 1 0 -1.944540 -1.171431 -1.619427 20 1 0 -3.113054 -1.139521 -0.321393 21 6 0 -2.115487 0.779067 -0.607950 22 1 0 -3.112784 1.140215 -0.321310 23 1 0 -1.944002 1.172113 -1.619097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420500 0.000000 3 H 2.062514 1.093564 0.000000 4 H 2.074931 1.104529 1.806989 0.000000 5 O 2.288077 1.420531 2.062520 2.074980 0.000000 6 C 2.259510 2.244484 3.089337 2.862998 1.392874 7 H 3.257652 3.161774 4.046433 3.562908 2.109946 8 C 1.392854 2.244463 3.089323 2.862966 2.259514 9 H 2.109940 3.161807 4.046444 3.562977 3.257712 10 C 3.067890 3.695228 3.742785 4.757366 3.555433 11 C 3.555474 3.695230 3.742793 4.757366 3.067831 12 C 3.853547 3.936174 4.301621 4.848468 2.932033 13 C 2.932182 3.936268 4.301694 4.848573 3.853616 14 H 3.223147 3.831679 3.609842 4.889414 4.010878 15 H 4.010940 3.831706 3.609880 4.889437 3.223097 16 H 4.539980 4.312202 4.651233 5.127975 3.069367 17 H 3.069487 4.312263 4.651278 5.128047 4.540024 18 C 3.946904 4.822494 5.376017 5.638629 4.375145 19 H 4.025224 5.004823 5.720015 5.652870 4.643817 20 H 4.898828 5.825937 6.291189 6.680420 5.404987 21 C 4.375058 4.822383 5.375938 5.638495 3.946757 22 H 5.404994 5.825874 6.291193 6.680304 4.898663 23 H 4.643443 5.004464 5.719713 5.652466 4.024891 6 7 8 9 10 6 C 0.000000 7 H 1.081405 0.000000 8 C 1.383399 2.212272 0.000000 9 H 2.212307 2.692493 1.081400 0.000000 10 C 3.157564 3.975512 2.831581 3.464660 0.000000 11 C 2.831533 3.464737 3.157592 3.975444 1.411439 12 C 2.301012 2.518104 3.012533 3.701132 2.401922 13 C 3.012602 3.701263 2.301170 2.518102 1.382763 14 H 3.898148 4.831994 3.427856 4.079397 1.087078 15 H 3.427825 4.079478 3.898185 4.831951 2.167298 16 H 2.702918 2.635544 3.751223 4.484836 3.385373 17 H 3.751259 4.484910 2.703025 2.635501 2.134917 18 C 3.202111 3.450956 2.845851 2.777528 2.518458 19 H 3.333785 3.433194 2.805697 2.340088 3.387224 20 H 4.280482 4.500342 3.894788 3.756976 3.004982 21 C 2.845662 2.777446 3.202011 3.450760 2.922565 22 H 3.894572 3.756783 4.280433 4.500174 3.499853 23 H 2.805287 2.339771 3.333401 3.432735 3.844567 11 12 13 14 15 11 C 0.000000 12 C 1.382774 0.000000 13 C 2.401916 2.732791 0.000000 14 H 2.167301 3.377786 2.145440 0.000000 15 H 1.087077 2.145444 3.377786 2.490684 0.000000 16 H 2.134914 1.088927 3.814577 4.268873 2.458080 17 H 3.385373 3.814564 1.088926 2.458094 4.268882 18 C 2.922516 2.559461 1.514629 3.491858 4.009061 19 H 3.844639 3.324482 2.155779 4.289354 4.923002 20 H 3.499602 3.280631 2.129070 3.866679 4.541863 21 C 2.518487 1.514632 2.559469 4.009114 3.491879 22 H 3.005138 2.129096 3.280782 4.542152 3.866814 23 H 3.387199 2.155767 3.324359 4.922913 4.289337 16 17 18 19 20 16 H 0.000000 17 H 4.890673 0.000000 18 C 3.541361 2.218844 0.000000 19 H 4.211587 2.505014 1.098320 0.000000 20 H 4.223268 2.586036 1.098725 1.746807 0.000000 21 C 2.218829 3.541360 1.557659 2.203803 2.181337 22 H 2.585925 4.223444 2.181343 2.897172 2.279736 23 H 2.505070 4.211415 2.203804 2.343543 2.897303 21 22 23 21 C 0.000000 22 H 1.098723 0.000000 23 H 1.098322 1.746803 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 8 0 1.797253 -1.144048 -0.083023 2 6 0 2.587664 -0.000050 0.207392 3 1 0 2.856341 -0.000126 1.267436 4 1 0 3.494571 -0.000018 -0.423088 5 8 0 1.797244 1.144030 -0.082827 6 6 0 0.755873 0.691748 -0.889725 7 1 0 0.450746 1.346325 -1.694625 8 6 0 0.755892 -0.691652 -0.889836 9 1 0 0.450623 -1.346169 -1.694724 10 6 0 -0.813911 -0.705801 1.466723 11 6 0 -0.813898 0.705638 1.466799 12 6 0 -1.102864 1.366380 0.286976 13 6 0 -1.102993 -1.366411 0.286868 14 1 0 -0.370760 -1.245474 2.299856 15 1 0 -0.370760 1.245210 2.300002 16 1 0 -0.963992 2.445325 0.238459 17 1 0 -0.964121 -2.445348 0.238193 18 6 0 -2.082776 -0.778757 -0.707510 19 1 0 -1.882880 -1.171741 -1.713448 20 1 0 -3.087868 -1.139680 -0.449206 21 6 0 -2.082614 0.778902 -0.707544 22 1 0 -3.087678 1.140056 -0.449462 23 1 0 -1.882431 1.171802 -1.713460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534332 0.9989937 0.9273776 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 649.1390607113 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\ct1515\Transition State\Q2\endo (Need B3 level)\DONE\Opt Endo to TS B31g 2-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000274 -0.000031 0.000047 Ang= -0.03 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=0.38D-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 8 -0.000009769 -0.000009592 0.000006245 2 6 0.000002665 0.000012791 0.000004761 3 1 -0.000001439 -0.000000977 0.000003819 4 1 0.000001638 0.000002629 0.000002500 5 8 0.000000306 -0.000010813 0.000001641 6 6 0.000006080 -0.000001171 -0.000005889 7 1 -0.000003109 -0.000000191 0.000001511 8 6 -0.000002889 0.000005585 -0.000006852 9 1 0.000002063 0.000001893 -0.000001974 10 6 0.000000495 -0.000001403 -0.000000089 11 6 0.000000954 0.000002766 -0.000003603 12 6 -0.000003548 0.000000624 0.000004042 13 6 0.000000944 -0.000001150 0.000002074 14 1 0.000000114 0.000000537 -0.000000962 15 1 0.000000292 0.000000030 -0.000000785 16 1 0.000000195 0.000000008 0.000000526 17 1 -0.000002442 -0.000000541 0.000002024 18 6 0.000002060 -0.000001450 -0.000001950 19 1 0.000001912 0.000000373 -0.000000866 20 1 0.000000785 -0.000001045 -0.000002391 21 6 0.000001934 0.000000901 -0.000001843 22 1 0.000000302 0.000000448 -0.000000996 23 1 0.000000455 -0.000000253 -0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012791 RMS 0.000003532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010419 RMS 0.000002045 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03882 0.00044 0.00182 0.00305 0.00552 Eigenvalues --- 0.01342 0.01446 0.01492 0.01606 0.02303 Eigenvalues --- 0.02443 0.02545 0.02833 0.03212 0.03535 Eigenvalues --- 0.03634 0.04079 0.04362 0.04670 0.05176 Eigenvalues --- 0.05194 0.05473 0.07078 0.07210 0.07507 Eigenvalues --- 0.07512 0.07956 0.08525 0.09171 0.09536 Eigenvalues --- 0.09767 0.10208 0.10659 0.11061 0.11805 Eigenvalues --- 0.11869 0.12695 0.14575 0.18614 0.18963 Eigenvalues --- 0.23273 0.25513 0.25869 0.25892 0.28658 Eigenvalues --- 0.29306 0.29888 0.30413 0.31511 0.31912 Eigenvalues --- 0.31987 0.32769 0.33989 0.35263 0.35272 Eigenvalues --- 0.35974 0.36066 0.37489 0.38792 0.39131 Eigenvalues --- 0.41577 0.41613 0.43848 Eigenvectors required to have negative eigenvalues: R11 R9 D16 D14 D5 1 0.56626 0.55812 0.17446 -0.17387 0.15467 D10 R8 D46 D52 D70 1 -0.15448 -0.12300 0.11831 -0.11659 -0.11329 RFO step: Lambda0=3.068863913D-10 Lambda=-1.77118698D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040085 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68436 0.00001 0.00000 0.00012 0.00012 2.68448 R2 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R3 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R4 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R5 2.68442 -0.00001 0.00000 -0.00009 -0.00009 2.68433 R6 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63212 R7 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R8 2.61425 -0.00001 0.00000 0.00000 0.00000 2.61425 R9 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R10 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R11 4.34858 0.00000 0.00000 -0.00022 -0.00022 4.34836 R12 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66723 R13 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R20 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R21 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R24 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 A1 1.84716 0.00000 0.00000 0.00005 0.00005 1.84721 A2 1.91222 0.00000 0.00000 -0.00007 -0.00007 1.91215 A3 1.91792 0.00000 0.00000 0.00005 0.00005 1.91797 A4 1.87259 0.00000 0.00000 0.00002 0.00002 1.87261 A5 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93005 A6 1.91219 0.00000 0.00000 0.00006 0.00006 1.91226 A7 1.91796 0.00000 0.00000 -0.00004 -0.00004 1.91792 A8 1.84714 0.00000 0.00000 0.00013 0.00013 1.84727 A9 2.03263 0.00000 0.00000 -0.00001 -0.00001 2.03262 A10 1.90154 0.00000 0.00000 0.00003 0.00003 1.90157 A11 1.78492 -0.00001 0.00000 -0.00013 -0.00013 1.78479 A12 2.22087 0.00000 0.00000 0.00003 0.00003 2.22090 A13 1.54603 0.00000 0.00000 0.00006 0.00006 1.54609 A14 1.86841 0.00000 0.00000 -0.00003 -0.00003 1.86838 A15 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A16 2.03265 0.00000 0.00000 -0.00002 -0.00002 2.03263 A17 1.78494 -0.00001 0.00000 0.00003 0.00003 1.78496 A18 2.22095 0.00000 0.00000 -0.00006 -0.00006 2.22088 A19 1.86834 0.00000 0.00000 0.00004 0.00004 1.86838 A20 1.54588 0.00000 0.00000 0.00008 0.00008 1.54597 A21 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A22 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A23 2.09669 0.00000 0.00000 -0.00002 -0.00002 2.09667 A24 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A27 1.69857 0.00000 0.00000 -0.00001 -0.00001 1.69856 A28 1.73625 0.00000 0.00000 -0.00005 -0.00005 1.73620 A29 1.64389 0.00000 0.00000 0.00010 0.00010 1.64399 A30 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A31 2.10607 0.00000 0.00000 -0.00006 -0.00006 2.10601 A32 2.02367 0.00000 0.00000 0.00004 0.00004 2.02371 A33 1.69849 0.00000 0.00000 -0.00003 -0.00003 1.69846 A34 1.73621 0.00000 0.00000 0.00010 0.00010 1.73631 A35 1.64393 0.00000 0.00000 -0.00007 -0.00007 1.64386 A36 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A37 2.10605 0.00000 0.00000 0.00008 0.00008 2.10612 A38 2.02370 0.00000 0.00000 -0.00005 -0.00005 2.02365 A39 1.92276 0.00000 0.00000 -0.00004 -0.00004 1.92272 A40 1.88595 0.00000 0.00000 0.00005 0.00005 1.88600 A41 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96918 A42 1.83825 0.00000 0.00000 -0.00002 -0.00002 1.83823 A43 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A45 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A46 1.88598 0.00000 0.00000 -0.00004 -0.00004 1.88594 A47 1.92273 0.00000 0.00000 0.00003 0.00003 1.92277 A48 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A49 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A50 1.83824 0.00000 0.00000 0.00002 0.00002 1.83826 D1 2.37643 0.00000 0.00000 -0.00049 -0.00049 2.37594 D2 -1.78284 0.00000 0.00000 -0.00052 -0.00052 -1.78336 D3 0.30183 0.00000 0.00000 -0.00053 -0.00053 0.30130 D4 -0.18741 0.00000 0.00000 0.00021 0.00021 -0.18720 D5 2.47163 0.00000 0.00000 0.00005 0.00005 2.47167 D6 -2.16090 0.00000 0.00000 0.00015 0.00015 -2.16075 D7 -0.30183 0.00000 0.00000 0.00064 0.00064 -0.30119 D8 -2.37644 0.00000 0.00000 0.00068 0.00068 -2.37576 D9 1.78282 0.00000 0.00000 0.00069 0.00069 1.78351 D10 -2.47142 0.00000 0.00000 -0.00060 -0.00060 -2.47202 D11 0.18740 0.00000 0.00000 -0.00051 -0.00051 0.18690 D12 2.16096 0.00000 0.00000 -0.00060 -0.00060 2.16036 D13 0.00000 0.00000 0.00000 0.00020 0.00020 0.00020 D14 -2.59252 0.00000 0.00000 0.00037 0.00037 -2.59215 D15 1.91804 -0.00001 0.00000 0.00025 0.00025 1.91829 D16 2.59230 0.00001 0.00000 0.00029 0.00029 2.59259 D17 -0.00022 0.00000 0.00000 0.00046 0.00046 0.00023 D18 -1.77284 0.00000 0.00000 0.00034 0.00034 -1.77250 D19 -1.91804 0.00001 0.00000 0.00035 0.00035 -1.91769 D20 1.77262 0.00000 0.00000 0.00052 0.00052 1.77314 D21 0.00000 0.00000 0.00000 0.00040 0.00040 0.00040 D22 -1.00150 0.00000 0.00000 -0.00030 -0.00030 -1.00180 D23 1.11267 0.00000 0.00000 -0.00031 -0.00031 1.11236 D24 -3.12507 0.00000 0.00000 -0.00026 -0.00026 -3.12533 D25 -3.03991 0.00000 0.00000 -0.00029 -0.00029 -3.04020 D26 -0.92574 0.00000 0.00000 -0.00031 -0.00031 -0.92604 D27 1.11971 0.00000 0.00000 -0.00025 -0.00025 1.11946 D28 0.99649 0.00000 0.00000 -0.00034 -0.00034 0.99615 D29 3.11066 0.00000 0.00000 -0.00035 -0.00035 3.11030 D30 -1.12708 0.00000 0.00000 -0.00030 -0.00030 -1.12738 D31 1.00149 0.00000 0.00000 -0.00034 -0.00034 1.00115 D32 -1.11267 0.00000 0.00000 -0.00032 -0.00032 -1.11300 D33 3.12504 0.00000 0.00000 -0.00028 -0.00028 3.12476 D34 -0.99650 0.00000 0.00000 -0.00036 -0.00036 -0.99686 D35 -3.11066 0.00000 0.00000 -0.00035 -0.00035 -3.11101 D36 1.12705 0.00000 0.00000 -0.00030 -0.00030 1.12675 D37 3.03989 0.00000 0.00000 -0.00034 -0.00034 3.03955 D38 0.92572 0.00000 0.00000 -0.00032 -0.00032 0.92540 D39 -1.11975 0.00000 0.00000 -0.00028 -0.00028 -1.12003 D40 -0.00009 0.00000 0.00000 0.00026 0.00026 0.00017 D41 -2.89307 0.00000 0.00000 0.00021 0.00021 -2.89285 D42 2.89295 0.00000 0.00000 0.00014 0.00014 2.89309 D43 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00007 D44 1.15235 0.00000 0.00000 -0.00008 -0.00008 1.15227 D45 2.98719 0.00000 0.00000 0.00001 0.00001 2.98720 D46 -0.58095 0.00000 0.00000 0.00001 0.00001 -0.58094 D47 -1.73974 0.00000 0.00000 0.00003 0.00003 -1.73971 D48 0.09510 0.00000 0.00000 0.00013 0.00013 0.09523 D49 2.81015 0.00000 0.00000 0.00012 0.00012 2.81027 D50 -1.15230 0.00000 0.00000 -0.00010 -0.00010 -1.15240 D51 -2.98723 0.00000 0.00000 -0.00003 -0.00003 -2.98726 D52 0.58100 0.00000 0.00000 0.00000 0.00000 0.58100 D53 1.73973 0.00000 0.00000 -0.00005 -0.00005 1.73968 D54 -0.09520 0.00000 0.00000 0.00001 0.00001 -0.09519 D55 -2.81016 0.00000 0.00000 0.00005 0.00005 -2.81011 D56 1.21358 0.00000 0.00000 -0.00051 -0.00051 1.21308 D57 -2.96104 0.00000 0.00000 -0.00054 -0.00054 -2.96157 D58 -0.96137 0.00000 0.00000 -0.00052 -0.00052 -0.96188 D59 -0.55038 0.00000 0.00000 -0.00055 -0.00055 -0.55092 D60 1.55819 0.00000 0.00000 -0.00058 -0.00058 1.55761 D61 -2.72532 0.00000 0.00000 -0.00056 -0.00056 -2.72589 D62 3.00546 0.00000 0.00000 -0.00050 -0.00050 3.00495 D63 -1.16916 0.00000 0.00000 -0.00053 -0.00053 -1.16969 D64 0.83051 0.00000 0.00000 -0.00052 -0.00052 0.82999 D65 0.96168 0.00000 0.00000 -0.00051 -0.00051 0.96116 D66 2.96135 0.00000 0.00000 -0.00053 -0.00053 2.96082 D67 -1.21330 0.00000 0.00000 -0.00048 -0.00048 -1.21378 D68 2.72557 0.00000 0.00000 -0.00058 -0.00058 2.72499 D69 -1.55794 0.00000 0.00000 -0.00060 -0.00060 -1.55854 D70 0.55060 0.00000 0.00000 -0.00055 -0.00055 0.55005 D71 -0.83018 0.00000 0.00000 -0.00058 -0.00058 -0.83076 D72 1.16949 0.00000 0.00000 -0.00060 -0.00060 1.16889 D73 -3.00516 0.00000 0.00000 -0.00055 -0.00055 -3.00571 D74 -0.00016 0.00000 0.00000 0.00076 0.00076 0.00060 D75 -2.09749 0.00000 0.00000 0.00081 0.00081 -2.09668 D76 2.16715 0.00000 0.00000 0.00080 0.00080 2.16794 D77 -2.16751 0.00000 0.00000 0.00081 0.00081 -2.16670 D78 2.01834 0.00000 0.00000 0.00087 0.00087 2.01921 D79 -0.00020 0.00000 0.00000 0.00085 0.00085 0.00065 D80 2.09712 0.00000 0.00000 0.00083 0.00083 2.09795 D81 -0.00020 0.00000 0.00000 0.00088 0.00088 0.00067 D82 -2.01875 0.00000 0.00000 0.00086 0.00086 -2.01789 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001767 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-8.701960D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4205 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3929 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0936 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4205 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0814 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3834 -DE/DX = 0.0 ! ! R9 R(6,12) 2.301 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0814 -DE/DX = 0.0 ! ! R11 R(8,13) 2.3012 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0889 -DE/DX = 0.0 ! ! R18 R(12,21) 1.5146 -DE/DX = 0.0 ! ! R19 R(13,17) 1.0889 -DE/DX = 0.0 ! ! R20 R(13,18) 1.5146 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,8) 105.8347 -DE/DX = 0.0 ! ! A2 A(1,2,3) 109.5623 -DE/DX = 0.0 ! ! A3 A(1,2,4) 109.889 -DE/DX = 0.0 ! ! A4 A(1,2,5) 107.2917 -DE/DX = 0.0 ! ! A5 A(3,2,4) 110.5844 -DE/DX = 0.0 ! ! A6 A(3,2,5) 109.5606 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.8907 -DE/DX = 0.0 ! ! A8 A(2,5,6) 105.8335 -DE/DX = 0.0 ! ! A9 A(5,6,7) 116.4609 -DE/DX = 0.0 ! ! A10 A(5,6,8) 108.9503 -DE/DX = 0.0 ! ! A11 A(5,6,12) 102.2683 -DE/DX = 0.0 ! ! A12 A(7,6,8) 127.2466 -DE/DX = 0.0 ! ! A13 A(7,6,12) 88.5809 -DE/DX = 0.0 ! ! A14 A(8,6,12) 107.0521 -DE/DX = 0.0 ! ! A15 A(1,8,6) 108.9511 -DE/DX = 0.0 ! ! A16 A(1,8,9) 116.4622 -DE/DX = 0.0 ! ! A17 A(1,8,13) 102.2694 -DE/DX = 0.0 ! ! A18 A(6,8,9) 127.2508 -DE/DX = 0.0 ! ! A19 A(6,8,13) 107.048 -DE/DX = 0.0 ! ! A20 A(9,8,13) 88.5727 -DE/DX = 0.0 ! ! A21 A(11,10,13) 118.5414 -DE/DX = 0.0 ! ! A22 A(11,10,14) 119.762 -DE/DX = 0.0 ! ! A23 A(13,10,14) 120.1314 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.5412 -DE/DX = 0.0 ! ! A25 A(10,11,15) 119.7619 -DE/DX = 0.0 ! ! A26 A(12,11,15) 120.131 -DE/DX = 0.0 ! ! A27 A(6,12,11) 97.3207 -DE/DX = 0.0 ! ! A28 A(6,12,16) 99.4797 -DE/DX = 0.0 ! ! A29 A(6,12,21) 94.1879 -DE/DX = 0.0 ! ! A30 A(11,12,16) 119.0008 -DE/DX = 0.0 ! ! A31 A(11,12,21) 120.6689 -DE/DX = 0.0 ! ! A32 A(16,12,21) 115.9478 -DE/DX = 0.0 ! ! A33 A(8,13,10) 97.3164 -DE/DX = 0.0 ! ! A34 A(8,13,17) 99.4774 -DE/DX = 0.0 ! ! A35 A(8,13,18) 94.1905 -DE/DX = 0.0 ! ! A36 A(10,13,17) 119.0022 -DE/DX = 0.0 ! ! A37 A(10,13,18) 120.6676 -DE/DX = 0.0 ! ! A38 A(17,13,18) 115.9494 -DE/DX = 0.0 ! ! A39 A(13,18,19) 110.1658 -DE/DX = 0.0 ! ! A40 A(13,18,20) 108.0568 -DE/DX = 0.0 ! ! A41 A(13,18,21) 112.8259 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3239 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.9631 -DE/DX = 0.0 ! ! A44 A(20,18,21) 109.1834 -DE/DX = 0.0 ! ! A45 A(12,21,18) 112.8252 -DE/DX = 0.0 ! ! A46 A(12,21,22) 108.0587 -DE/DX = 0.0 ! ! A47 A(12,21,23) 110.1645 -DE/DX = 0.0 ! ! A48 A(18,21,22) 109.184 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.9631 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3236 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 136.1592 -DE/DX = 0.0 ! ! D2 D(8,1,2,4) -102.1492 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 17.2939 -DE/DX = 0.0 ! ! D4 D(2,1,8,6) -10.738 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 141.6139 -DE/DX = 0.0 ! ! D6 D(2,1,8,13) -123.8104 -DE/DX = 0.0 ! ! D7 D(1,2,5,6) -17.2936 -DE/DX = 0.0 ! ! D8 D(3,2,5,6) -136.1601 -DE/DX = 0.0 ! ! D9 D(4,2,5,6) 102.1483 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -141.6021 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 10.7374 -DE/DX = 0.0 ! ! D12 D(2,5,6,12) 123.8137 -DE/DX = 0.0 ! ! D13 D(5,6,8,1) 0.0001 -DE/DX = 0.0 ! ! D14 D(5,6,8,9) -148.5406 -DE/DX = 0.0 ! ! D15 D(5,6,8,13) 109.8958 -DE/DX = 0.0 ! ! D16 D(7,6,8,1) 148.528 -DE/DX = 0.0 ! ! D17 D(7,6,8,9) -0.0127 -DE/DX = 0.0 ! ! D18 D(7,6,8,13) -101.5763 -DE/DX = 0.0 ! ! D19 D(12,6,8,1) -109.8958 -DE/DX = 0.0 ! ! D20 D(12,6,8,9) 101.5635 -DE/DX = 0.0 ! ! D21 D(12,6,8,13) -0.0001 -DE/DX = 0.0 ! ! D22 D(5,6,12,11) -57.3818 -DE/DX = 0.0 ! ! D23 D(5,6,12,16) 63.7512 -DE/DX = 0.0 ! ! D24 D(5,6,12,21) -179.0536 -DE/DX = 0.0 ! ! D25 D(7,6,12,11) -174.1738 -DE/DX = 0.0 ! ! D26 D(7,6,12,16) -53.0408 -DE/DX = 0.0 ! ! D27 D(7,6,12,21) 64.1545 -DE/DX = 0.0 ! ! D28 D(8,6,12,11) 57.0946 -DE/DX = 0.0 ! ! D29 D(8,6,12,16) 178.2276 -DE/DX = 0.0 ! ! D30 D(8,6,12,21) -64.5772 -DE/DX = 0.0 ! ! D31 D(1,8,13,10) 57.3811 -DE/DX = 0.0 ! ! D32 D(1,8,13,17) -63.7515 -DE/DX = 0.0 ! ! D33 D(1,8,13,18) 179.0514 -DE/DX = 0.0 ! ! D34 D(6,8,13,10) -57.0951 -DE/DX = 0.0 ! ! D35 D(6,8,13,17) -178.2277 -DE/DX = 0.0 ! ! D36 D(6,8,13,18) 64.5751 -DE/DX = 0.0 ! ! D37 D(9,8,13,10) 174.1727 -DE/DX = 0.0 ! ! D38 D(9,8,13,17) 53.0401 -DE/DX = 0.0 ! ! D39 D(9,8,13,18) -64.157 -DE/DX = 0.0 ! ! D40 D(13,10,11,12) -0.0052 -DE/DX = 0.0 ! ! D41 D(13,10,11,15) -165.7604 -DE/DX = 0.0 ! ! D42 D(14,10,11,12) 165.7537 -DE/DX = 0.0 ! ! D43 D(14,10,11,15) -0.0016 -DE/DX = 0.0 ! ! D44 D(11,10,13,8) 66.025 -DE/DX = 0.0 ! ! D45 D(11,10,13,17) 171.1537 -DE/DX = 0.0 ! ! D46 D(11,10,13,18) -33.2858 -DE/DX = 0.0 ! ! D47 D(14,10,13,8) -99.6798 -DE/DX = 0.0 ! ! D48 D(14,10,13,17) 5.4489 -DE/DX = 0.0 ! ! D49 D(14,10,13,18) 161.0095 -DE/DX = 0.0 ! ! D50 D(10,11,12,6) -66.0219 -DE/DX = 0.0 ! ! D51 D(10,11,12,16) -171.1556 -DE/DX = 0.0 ! ! D52 D(10,11,12,21) 33.2887 -DE/DX = 0.0 ! ! D53 D(15,11,12,6) 99.6792 -DE/DX = 0.0 ! ! D54 D(15,11,12,16) -5.4544 -DE/DX = 0.0 ! ! D55 D(15,11,12,21) -161.0102 -DE/DX = 0.0 ! ! D56 D(6,12,21,18) 69.5332 -DE/DX = 0.0 ! ! D57 D(6,12,21,22) -169.6549 -DE/DX = 0.0 ! ! D58 D(6,12,21,23) -55.0822 -DE/DX = 0.0 ! ! D59 D(11,12,21,18) -31.5342 -DE/DX = 0.0 ! ! D60 D(11,12,21,22) 89.2778 -DE/DX = 0.0 ! ! D61 D(11,12,21,23) -156.1495 -DE/DX = 0.0 ! ! D62 D(16,12,21,18) 172.2001 -DE/DX = 0.0 ! ! D63 D(16,12,21,22) -66.9879 -DE/DX = 0.0 ! ! D64 D(16,12,21,23) 47.5848 -DE/DX = 0.0 ! ! D65 D(8,13,18,19) 55.1002 -DE/DX = 0.0 ! ! D66 D(8,13,18,20) 169.6728 -DE/DX = 0.0 ! ! D67 D(8,13,18,21) -69.5168 -DE/DX = 0.0 ! ! D68 D(10,13,18,19) 156.1638 -DE/DX = 0.0 ! ! D69 D(10,13,18,20) -89.2635 -DE/DX = 0.0 ! ! D70 D(10,13,18,21) 31.5469 -DE/DX = 0.0 ! ! D71 D(17,13,18,19) -47.5658 -DE/DX = 0.0 ! ! D72 D(17,13,18,20) 67.0069 -DE/DX = 0.0 ! ! D73 D(17,13,18,21) -172.1827 -DE/DX = 0.0 ! ! D74 D(13,18,21,12) -0.0094 -DE/DX = 0.0 ! ! D75 D(13,18,21,22) -120.1773 -DE/DX = 0.0 ! ! D76 D(13,18,21,23) 124.1684 -DE/DX = 0.0 ! ! D77 D(19,18,21,12) -124.1894 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 115.6426 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -0.0117 -DE/DX = 0.0 ! ! D80 D(20,18,21,12) 120.1563 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) -0.0117 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -115.666 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.780511 -1.144110 -0.094409 2 6 0 2.578912 -0.000183 0.173562 3 1 0 2.877653 -0.000429 1.225530 4 1 0 3.467505 -0.000085 -0.482476 5 8 0 1.780595 1.143967 -0.093867 6 6 0 0.716660 0.691843 -0.870865 7 1 0 0.388772 1.346553 -1.666655 8 6 0 0.716624 -0.691556 -0.871186 9 1 0 0.388543 -1.345940 -1.667157 10 6 0 -0.785467 -0.706010 1.529099 11 6 0 -0.785398 0.705429 1.529388 12 6 0 -1.107804 1.366360 0.358368 13 6 0 -1.108040 -1.366431 0.357850 14 1 0 -0.318802 -1.245825 2.349199 15 1 0 -0.318702 1.244859 2.349721 16 1 0 -0.970328 2.445307 0.306080 17 1 0 -0.970651 -2.445365 0.305080 18 6 0 -2.115708 -0.778592 -0.608147 19 1 0 -1.944540 -1.171431 -1.619427 20 1 0 -3.113054 -1.139521 -0.321393 21 6 0 -2.115487 0.779067 -0.607950 22 1 0 -3.112784 1.140215 -0.321310 23 1 0 -1.944002 1.172113 -1.619097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420500 0.000000 3 H 2.062514 1.093564 0.000000 4 H 2.074931 1.104529 1.806989 0.000000 5 O 2.288077 1.420531 2.062520 2.074980 0.000000 6 C 2.259510 2.244484 3.089337 2.862998 1.392874 7 H 3.257652 3.161774 4.046433 3.562908 2.109946 8 C 1.392854 2.244463 3.089323 2.862966 2.259514 9 H 2.109940 3.161807 4.046444 3.562977 3.257712 10 C 3.067890 3.695228 3.742785 4.757366 3.555433 11 C 3.555474 3.695230 3.742793 4.757366 3.067831 12 C 3.853547 3.936174 4.301621 4.848468 2.932033 13 C 2.932182 3.936268 4.301694 4.848573 3.853616 14 H 3.223147 3.831679 3.609842 4.889414 4.010878 15 H 4.010940 3.831706 3.609880 4.889437 3.223097 16 H 4.539980 4.312202 4.651233 5.127975 3.069367 17 H 3.069487 4.312263 4.651278 5.128047 4.540024 18 C 3.946904 4.822494 5.376017 5.638629 4.375145 19 H 4.025224 5.004823 5.720015 5.652870 4.643817 20 H 4.898828 5.825937 6.291189 6.680420 5.404987 21 C 4.375058 4.822383 5.375938 5.638495 3.946757 22 H 5.404994 5.825874 6.291193 6.680304 4.898663 23 H 4.643443 5.004464 5.719713 5.652466 4.024891 6 7 8 9 10 6 C 0.000000 7 H 1.081405 0.000000 8 C 1.383399 2.212272 0.000000 9 H 2.212307 2.692493 1.081400 0.000000 10 C 3.157564 3.975512 2.831581 3.464660 0.000000 11 C 2.831533 3.464737 3.157592 3.975444 1.411439 12 C 2.301012 2.518104 3.012533 3.701132 2.401922 13 C 3.012602 3.701263 2.301170 2.518102 1.382763 14 H 3.898148 4.831994 3.427856 4.079397 1.087078 15 H 3.427825 4.079478 3.898185 4.831951 2.167298 16 H 2.702918 2.635544 3.751223 4.484836 3.385373 17 H 3.751259 4.484910 2.703025 2.635501 2.134917 18 C 3.202111 3.450956 2.845851 2.777528 2.518458 19 H 3.333785 3.433194 2.805697 2.340088 3.387224 20 H 4.280482 4.500342 3.894788 3.756976 3.004982 21 C 2.845662 2.777446 3.202011 3.450760 2.922565 22 H 3.894572 3.756783 4.280433 4.500174 3.499853 23 H 2.805287 2.339771 3.333401 3.432735 3.844567 11 12 13 14 15 11 C 0.000000 12 C 1.382774 0.000000 13 C 2.401916 2.732791 0.000000 14 H 2.167301 3.377786 2.145440 0.000000 15 H 1.087077 2.145444 3.377786 2.490684 0.000000 16 H 2.134914 1.088927 3.814577 4.268873 2.458080 17 H 3.385373 3.814564 1.088926 2.458094 4.268882 18 C 2.922516 2.559461 1.514629 3.491858 4.009061 19 H 3.844639 3.324482 2.155779 4.289354 4.923002 20 H 3.499602 3.280631 2.129070 3.866679 4.541863 21 C 2.518487 1.514632 2.559469 4.009114 3.491879 22 H 3.005138 2.129096 3.280782 4.542152 3.866814 23 H 3.387199 2.155767 3.324359 4.922913 4.289337 16 17 18 19 20 16 H 0.000000 17 H 4.890673 0.000000 18 C 3.541361 2.218844 0.000000 19 H 4.211587 2.505014 1.098320 0.000000 20 H 4.223268 2.586036 1.098725 1.746807 0.000000 21 C 2.218829 3.541360 1.557659 2.203803 2.181337 22 H 2.585925 4.223444 2.181343 2.897172 2.279736 23 H 2.505070 4.211415 2.203804 2.343543 2.897303 21 22 23 21 C 0.000000 22 H 1.098723 0.000000 23 H 1.098322 1.746803 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 8 0 1.797253 -1.144048 -0.083023 2 6 0 2.587664 -0.000050 0.207392 3 1 0 2.856341 -0.000126 1.267436 4 1 0 3.494571 -0.000018 -0.423088 5 8 0 1.797244 1.144030 -0.082827 6 6 0 0.755873 0.691748 -0.889725 7 1 0 0.450746 1.346325 -1.694625 8 6 0 0.755892 -0.691652 -0.889836 9 1 0 0.450623 -1.346169 -1.694724 10 6 0 -0.813911 -0.705801 1.466723 11 6 0 -0.813898 0.705638 1.466799 12 6 0 -1.102864 1.366380 0.286976 13 6 0 -1.102993 -1.366411 0.286868 14 1 0 -0.370760 -1.245474 2.299856 15 1 0 -0.370760 1.245210 2.300002 16 1 0 -0.963992 2.445325 0.238459 17 1 0 -0.964121 -2.445348 0.238193 18 6 0 -2.082776 -0.778757 -0.707510 19 1 0 -1.882880 -1.171741 -1.713448 20 1 0 -3.087868 -1.139680 -0.449206 21 6 0 -2.082614 0.778902 -0.707544 22 1 0 -3.087678 1.140056 -0.449462 23 1 0 -1.882431 1.171802 -1.713460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534332 0.9989937 0.9273776 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24289 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48733 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58291 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74705 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81299 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85914 0.86660 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90403 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97337 0.98560 1.01133 Alpha virt. eigenvalues -- 1.05341 1.07614 1.12038 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19959 1.20299 1.25152 1.28991 Alpha virt. eigenvalues -- 1.31429 1.32932 1.39991 1.41505 1.44138 Alpha virt. eigenvalues -- 1.46296 1.48671 1.53312 1.56391 1.58416 Alpha virt. eigenvalues -- 1.62897 1.64404 1.67980 1.73245 1.74686 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87087 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94415 1.96129 1.96314 1.98888 Alpha virt. eigenvalues -- 2.01321 2.01547 2.02322 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09875 2.11355 2.18119 2.18366 2.23786 Alpha virt. eigenvalues -- 2.26189 2.27828 2.27962 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44862 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55038 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70153 2.75478 Alpha virt. eigenvalues -- 2.76754 2.80343 2.88870 2.89679 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01183 4.12433 4.12772 Alpha virt. eigenvalues -- 4.22310 4.28838 4.36076 4.37988 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.198841 0.265677 -0.034071 -0.050486 -0.046023 -0.040903 2 C 0.265677 4.653418 0.370050 0.344919 0.265673 -0.062520 3 H -0.034071 0.370050 0.603033 -0.067636 -0.034072 0.005087 4 H -0.050486 0.344919 -0.067636 0.685979 -0.050480 0.005054 5 O -0.046023 0.265673 -0.034072 -0.050480 8.198884 0.232643 6 C -0.040903 -0.062520 0.005087 0.005054 0.232643 4.925859 7 H 0.002095 0.005511 -0.000316 0.000722 -0.034868 0.363405 8 C 0.232661 -0.062520 0.005087 0.005054 -0.040899 0.511393 9 H -0.034869 0.005512 -0.000316 0.000722 0.002095 -0.045551 10 C 0.001625 0.002092 -0.000026 0.000173 0.002493 -0.027131 11 C 0.002494 0.002093 -0.000027 0.000173 0.001626 -0.014280 12 C -0.000063 0.001062 0.000222 -0.000104 -0.020437 0.108669 13 C -0.020430 0.001061 0.000222 -0.000104 -0.000063 -0.005091 14 H 0.000454 0.000109 0.000087 0.000002 -0.000013 0.000247 15 H -0.000013 0.000109 0.000087 0.000002 0.000455 0.000046 16 H -0.000014 -0.000074 0.000003 0.000000 0.000694 -0.008926 17 H 0.000694 -0.000074 0.000003 0.000000 -0.000014 0.000944 18 C 0.000367 0.000003 -0.000003 0.000003 0.000172 -0.008675 19 H 0.000142 -0.000011 -0.000001 0.000001 -0.000004 0.000463 20 H -0.000024 0.000000 0.000000 0.000000 -0.000001 0.000388 21 C 0.000172 0.000003 -0.000003 0.000003 0.000367 -0.016334 22 H -0.000001 0.000000 0.000000 0.000000 -0.000024 0.002107 23 H -0.000004 -0.000011 -0.000001 0.000001 0.000142 -0.005290 7 8 9 10 11 12 1 O 0.002095 0.232661 -0.034869 0.001625 0.002494 -0.000063 2 C 0.005511 -0.062520 0.005512 0.002092 0.002093 0.001062 3 H -0.000316 0.005087 -0.000316 -0.000026 -0.000027 0.000222 4 H 0.000722 0.005054 0.000722 0.000173 0.000173 -0.000104 5 O -0.034868 -0.040899 0.002095 0.002493 0.001626 -0.020437 6 C 0.363405 0.511393 -0.045551 -0.027131 -0.014280 0.108669 7 H 0.566966 -0.045553 -0.000241 0.001155 -0.000241 -0.025390 8 C -0.045553 4.925812 0.363413 -0.014269 -0.027136 -0.005096 9 H -0.000241 0.363413 0.566951 -0.000242 0.001155 0.001567 10 C 0.001155 -0.014269 -0.000242 4.863718 0.513829 -0.040448 11 C -0.000241 -0.027136 0.001155 0.513829 4.863735 0.567568 12 C -0.025390 -0.005096 0.001567 -0.040448 0.567568 4.996741 13 C 0.001566 0.108652 -0.025385 0.567574 -0.040455 -0.023078 14 H 0.000012 0.000047 -0.000105 0.366954 -0.050069 0.005862 15 H -0.000105 0.000247 0.000012 -0.050069 0.366953 -0.049076 16 H 0.000007 0.000944 -0.000045 0.007059 -0.038390 0.361728 17 H -0.000045 -0.008924 0.000007 -0.038390 0.007059 0.000197 18 C 0.000177 -0.016323 -0.002064 -0.024797 -0.030116 -0.035092 19 H -0.000510 -0.005286 0.007911 0.003490 0.000899 0.001630 20 H 0.000014 0.002106 -0.000275 -0.005808 0.001828 0.002204 21 C -0.002068 -0.008676 0.000177 -0.030119 -0.024796 0.371238 22 H -0.000275 0.000388 0.000014 0.001827 -0.005805 -0.034286 23 H 0.007917 0.000464 -0.000511 0.000899 0.003489 -0.037712 13 14 15 16 17 18 1 O -0.020430 0.000454 -0.000013 -0.000014 0.000694 0.000367 2 C 0.001061 0.000109 0.000109 -0.000074 -0.000074 0.000003 3 H 0.000222 0.000087 0.000087 0.000003 0.000003 -0.000003 4 H -0.000104 0.000002 0.000002 0.000000 0.000000 0.000003 5 O -0.000063 -0.000013 0.000455 0.000694 -0.000014 0.000172 6 C -0.005091 0.000247 0.000046 -0.008926 0.000944 -0.008675 7 H 0.001566 0.000012 -0.000105 0.000007 -0.000045 0.000177 8 C 0.108652 0.000047 0.000247 0.000944 -0.008924 -0.016323 9 H -0.025385 -0.000105 0.000012 -0.000045 0.000007 -0.002064 10 C 0.567574 0.366954 -0.050069 0.007059 -0.038390 -0.024797 11 C -0.040455 -0.050069 0.366953 -0.038390 0.007059 -0.030116 12 C -0.023078 0.005862 -0.049076 0.361728 0.000197 -0.035092 13 C 4.996747 -0.049077 0.005863 0.000197 0.361728 0.371240 14 H -0.049077 0.612031 -0.007056 -0.000146 -0.007911 0.005622 15 H 0.005863 -0.007056 0.612030 -0.007911 -0.000146 -0.000116 16 H 0.000197 -0.000146 -0.007911 0.610153 -0.000003 0.005215 17 H 0.361728 -0.007911 -0.000146 -0.000003 0.610153 -0.053192 18 C 0.371240 0.005622 -0.000116 0.005215 -0.053192 5.075077 19 H -0.037703 -0.000185 0.000016 -0.000165 -0.001213 0.356912 20 H -0.034293 -0.000064 -0.000002 -0.000109 -0.000541 0.368648 21 C -0.035089 -0.000116 0.005622 -0.053192 0.005215 0.329143 22 H 0.002206 -0.000002 -0.000064 -0.000543 -0.000109 -0.035153 23 H 0.001628 0.000016 -0.000185 -0.001210 -0.000165 -0.028744 19 20 21 22 23 1 O 0.000142 -0.000024 0.000172 -0.000001 -0.000004 2 C -0.000011 0.000000 0.000003 0.000000 -0.000011 3 H -0.000001 0.000000 -0.000003 0.000000 -0.000001 4 H 0.000001 0.000000 0.000003 0.000000 0.000001 5 O -0.000004 -0.000001 0.000367 -0.000024 0.000142 6 C 0.000463 0.000388 -0.016334 0.002107 -0.005290 7 H -0.000510 0.000014 -0.002068 -0.000275 0.007917 8 C -0.005286 0.002106 -0.008676 0.000388 0.000464 9 H 0.007911 -0.000275 0.000177 0.000014 -0.000511 10 C 0.003490 -0.005808 -0.030119 0.001827 0.000899 11 C 0.000899 0.001828 -0.024796 -0.005805 0.003489 12 C 0.001630 0.002204 0.371238 -0.034286 -0.037712 13 C -0.037703 -0.034293 -0.035089 0.002206 0.001628 14 H -0.000185 -0.000064 -0.000116 -0.000002 0.000016 15 H 0.000016 -0.000002 0.005622 -0.000064 -0.000185 16 H -0.000165 -0.000109 -0.053192 -0.000543 -0.001210 17 H -0.001213 -0.000541 0.005215 -0.000109 -0.000165 18 C 0.356912 0.368648 0.329143 -0.035153 -0.028744 19 H 0.625234 -0.043448 -0.028744 0.004710 -0.011487 20 H -0.043448 0.601465 -0.035156 -0.010680 0.004712 21 C -0.028744 -0.035156 5.075098 0.368642 0.356906 22 H 0.004710 -0.010680 0.368642 0.601470 -0.043450 23 H -0.011487 0.004712 0.356906 -0.043450 0.625253 Mulliken charges: 1 1 O -0.478321 2 C 0.207915 3 H 0.152587 4 H 0.126003 5 O -0.478346 6 C 0.078397 7 H 0.160064 8 C 0.078415 9 H 0.160070 10 C -0.101589 11 C -0.101587 12 C -0.147906 13 C -0.147916 14 H 0.123302 15 H 0.123301 16 H 0.124727 17 H 0.124726 18 C -0.278304 19 H 0.127349 20 H 0.149034 21 C -0.278292 22 H 0.149027 23 H 0.127344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.478321 2 C 0.486505 5 O -0.478346 6 C 0.238461 8 C 0.238484 10 C 0.021713 11 C 0.021714 12 C -0.023179 13 C -0.023190 18 C -0.001921 21 C -0.001922 Electronic spatial extent (au): = 1485.2247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0001 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5566 YY= -66.3028 ZZ= -62.1438 XY= -0.0004 XZ= 2.8231 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4445 YY= -2.3018 ZZ= 1.8573 XY= -0.0004 XZ= 2.8231 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7755 YYY= 0.0000 ZZZ= -0.8984 XYY= -4.0795 XXY= -0.0007 XXZ= 0.4483 XZZ= 11.0195 YZZ= -0.0008 YYZ= -2.8064 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9628 YYYY= -453.5172 ZZZZ= -374.8164 XXXY= -0.0047 XXXZ= 18.8697 YYYX= -0.0006 YYYZ= 0.0010 ZZZX= 10.3930 ZZZY= 0.0020 XXYY= -281.2362 XXZZ= -255.2382 YYZZ= -134.5007 XXYZ= -0.0014 YYXZ= 1.1847 ZZXY= 0.0005 N-N= 6.491390607113D+02 E-N=-2.463385871788D+03 KE= 4.958692883201D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RB3LYP|6-31G(d)|C9H12O2|CT1515|12-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|O,1.7805107574, -1.1441097797,-0.0944090475|C,2.57891177,-0.0001834321,0.1735624584|H, 2.8776525258,-0.0004293097,1.2255299683|H,3.4675051336,-0.0000854811,- 0.4824759726|O,1.7805946459,1.1439673533,-0.0938668856|C,0.7166604954, 0.6918434769,-0.8708653225|H,0.3887716821,1.3465532905,-1.6666546256|C ,0.7166235084,-0.6915559564,-0.8711855527|H,0.3885431594,-1.3459400392 ,-1.6671574997|C,-0.7854666505,-0.7060102565,1.5290992276|C,-0.7853975 237,0.70542876,1.5293879779|C,-1.1078036228,1.366359515,0.3583679808|C ,-1.1080400399,-1.3664310254,0.3578504941|H,-0.3188018748,-1.245824706 5,2.349198951|H,-0.3187024825,1.2448591193,2.3497214389|H,-0.970327530 8,2.4453073512,0.3060804439|H,-0.9706514273,-2.445365207,0.305079881|C ,-2.1157078817,-0.7785921009,-0.6081471647|H,-1.9445402564,-1.17143057 37,-1.6194272576|H,-3.1130536452,-1.1395211942,-0.3213934556|C,-2.1154 87233,0.7790667143,-0.6079501302|H,-3.1127840931,1.1402148999,-0.32131 04415|H,-1.9440024163,1.172112582,-1.6190974658||Version=EM64W-G09RevD .01|State=1-A|HF=-500.4905865|RMSD=3.755e-009|RMSF=3.532e-006|Dipole=- 0.0623688,0.0000093,-0.4249852|Quadrupole=0.450731,-1.7112971,1.260566 ,-0.0006829,2.1253878,-0.000709|PG=C01 [X(C9H12O2)]||@ ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 23 minutes 56.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 12:04:57 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\endo (Need B3 level)\DONE\Opt Endo to TS B31g 2-2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.7805107574,-1.1441097797,-0.0944090475 C,0,2.57891177,-0.0001834321,0.1735624584 H,0,2.8776525258,-0.0004293097,1.2255299683 H,0,3.4675051336,-0.0000854811,-0.4824759726 O,0,1.7805946459,1.1439673533,-0.0938668856 C,0,0.7166604954,0.6918434769,-0.8708653225 H,0,0.3887716821,1.3465532905,-1.6666546256 C,0,0.7166235084,-0.6915559564,-0.8711855527 H,0,0.3885431594,-1.3459400392,-1.6671574997 C,0,-0.7854666505,-0.7060102565,1.5290992276 C,0,-0.7853975237,0.70542876,1.5293879779 C,0,-1.1078036228,1.366359515,0.3583679808 C,0,-1.1080400399,-1.3664310254,0.3578504941 H,0,-0.3188018748,-1.2458247065,2.349198951 H,0,-0.3187024825,1.2448591193,2.3497214389 H,0,-0.9703275308,2.4453073512,0.3060804439 H,0,-0.9706514273,-2.445365207,0.305079881 C,0,-2.1157078817,-0.7785921009,-0.6081471647 H,0,-1.9445402564,-1.1714305737,-1.6194272576 H,0,-3.1130536452,-1.1395211942,-0.3213934556 C,0,-2.115487233,0.7790667143,-0.6079501302 H,0,-3.1127840931,1.1402148999,-0.3213104415 H,0,-1.9440024163,1.172112582,-1.6190974658 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4205 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0936 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1045 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4205 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0814 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3834 calculate D2E/DX2 analytically ! ! R9 R(6,12) 2.301 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0814 calculate D2E/DX2 analytically ! ! R11 R(8,13) 2.3012 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4114 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0889 calculate D2E/DX2 analytically ! ! R18 R(12,21) 1.5146 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.5146 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0987 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5577 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 105.8347 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 109.5623 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 109.889 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 107.2917 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 110.5844 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 109.5606 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 109.8907 calculate D2E/DX2 analytically ! ! A8 A(2,5,6) 105.8335 calculate D2E/DX2 analytically ! ! A9 A(5,6,7) 116.4609 calculate D2E/DX2 analytically ! ! A10 A(5,6,8) 108.9503 calculate D2E/DX2 analytically ! ! A11 A(5,6,12) 102.2683 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 127.2466 calculate D2E/DX2 analytically ! ! A13 A(7,6,12) 88.5809 calculate D2E/DX2 analytically ! ! A14 A(8,6,12) 107.0521 calculate D2E/DX2 analytically ! ! A15 A(1,8,6) 108.9511 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 116.4622 calculate D2E/DX2 analytically ! ! A17 A(1,8,13) 102.2694 calculate D2E/DX2 analytically ! ! A18 A(6,8,9) 127.2508 calculate D2E/DX2 analytically ! ! A19 A(6,8,13) 107.048 calculate D2E/DX2 analytically ! ! A20 A(9,8,13) 88.5727 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 118.5414 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 119.762 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 120.1314 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.5412 calculate D2E/DX2 analytically ! ! A25 A(10,11,15) 119.7619 calculate D2E/DX2 analytically ! ! A26 A(12,11,15) 120.131 calculate D2E/DX2 analytically ! ! A27 A(6,12,11) 97.3207 calculate D2E/DX2 analytically ! ! A28 A(6,12,16) 99.4797 calculate D2E/DX2 analytically ! ! A29 A(6,12,21) 94.1879 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 119.0008 calculate D2E/DX2 analytically ! ! A31 A(11,12,21) 120.6689 calculate D2E/DX2 analytically ! ! A32 A(16,12,21) 115.9478 calculate D2E/DX2 analytically ! ! A33 A(8,13,10) 97.3164 calculate D2E/DX2 analytically ! ! A34 A(8,13,17) 99.4774 calculate D2E/DX2 analytically ! ! A35 A(8,13,18) 94.1905 calculate D2E/DX2 analytically ! ! A36 A(10,13,17) 119.0022 calculate D2E/DX2 analytically ! ! A37 A(10,13,18) 120.6676 calculate D2E/DX2 analytically ! ! A38 A(17,13,18) 115.9494 calculate D2E/DX2 analytically ! ! A39 A(13,18,19) 110.1658 calculate D2E/DX2 analytically ! ! A40 A(13,18,20) 108.0568 calculate D2E/DX2 analytically ! ! A41 A(13,18,21) 112.8259 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3239 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.9631 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 109.1834 calculate D2E/DX2 analytically ! ! A45 A(12,21,18) 112.8252 calculate D2E/DX2 analytically ! ! A46 A(12,21,22) 108.0587 calculate D2E/DX2 analytically ! ! A47 A(12,21,23) 110.1645 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 109.184 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.9631 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3236 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 136.1592 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,4) -102.1492 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 17.2939 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,6) -10.738 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 141.6139 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,13) -123.8104 calculate D2E/DX2 analytically ! ! D7 D(1,2,5,6) -17.2936 calculate D2E/DX2 analytically ! ! D8 D(3,2,5,6) -136.1601 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,6) 102.1483 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -141.6021 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 10.7374 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,12) 123.8137 calculate D2E/DX2 analytically ! ! D13 D(5,6,8,1) 0.0001 calculate D2E/DX2 analytically ! ! D14 D(5,6,8,9) -148.5406 calculate D2E/DX2 analytically ! ! D15 D(5,6,8,13) 109.8958 calculate D2E/DX2 analytically ! ! D16 D(7,6,8,1) 148.528 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,9) -0.0127 calculate D2E/DX2 analytically ! ! D18 D(7,6,8,13) -101.5763 calculate D2E/DX2 analytically ! ! D19 D(12,6,8,1) -109.8958 calculate D2E/DX2 analytically ! ! D20 D(12,6,8,9) 101.5635 calculate D2E/DX2 analytically ! ! D21 D(12,6,8,13) -0.0001 calculate D2E/DX2 analytically ! ! D22 D(5,6,12,11) -57.3818 calculate D2E/DX2 analytically ! ! D23 D(5,6,12,16) 63.7512 calculate D2E/DX2 analytically ! ! D24 D(5,6,12,21) -179.0536 calculate D2E/DX2 analytically ! ! D25 D(7,6,12,11) -174.1738 calculate D2E/DX2 analytically ! ! D26 D(7,6,12,16) -53.0408 calculate D2E/DX2 analytically ! ! D27 D(7,6,12,21) 64.1545 calculate D2E/DX2 analytically ! ! D28 D(8,6,12,11) 57.0946 calculate D2E/DX2 analytically ! ! D29 D(8,6,12,16) 178.2276 calculate D2E/DX2 analytically ! ! D30 D(8,6,12,21) -64.5772 calculate D2E/DX2 analytically ! ! D31 D(1,8,13,10) 57.3811 calculate D2E/DX2 analytically ! ! D32 D(1,8,13,17) -63.7515 calculate D2E/DX2 analytically ! ! D33 D(1,8,13,18) 179.0514 calculate D2E/DX2 analytically ! ! D34 D(6,8,13,10) -57.0951 calculate D2E/DX2 analytically ! ! D35 D(6,8,13,17) -178.2277 calculate D2E/DX2 analytically ! ! D36 D(6,8,13,18) 64.5751 calculate D2E/DX2 analytically ! ! D37 D(9,8,13,10) 174.1727 calculate D2E/DX2 analytically ! ! D38 D(9,8,13,17) 53.0401 calculate D2E/DX2 analytically ! ! D39 D(9,8,13,18) -64.157 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,12) -0.0052 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,15) -165.7604 calculate D2E/DX2 analytically ! ! D42 D(14,10,11,12) 165.7537 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,15) -0.0016 calculate D2E/DX2 analytically ! ! D44 D(11,10,13,8) 66.025 calculate D2E/DX2 analytically ! ! D45 D(11,10,13,17) 171.1537 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,18) -33.2858 calculate D2E/DX2 analytically ! ! D47 D(14,10,13,8) -99.6798 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,17) 5.4489 calculate D2E/DX2 analytically ! ! D49 D(14,10,13,18) 161.0095 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,6) -66.0219 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,16) -171.1556 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,21) 33.2887 calculate D2E/DX2 analytically ! ! D53 D(15,11,12,6) 99.6792 calculate D2E/DX2 analytically ! ! D54 D(15,11,12,16) -5.4544 calculate D2E/DX2 analytically ! ! D55 D(15,11,12,21) -161.0102 calculate D2E/DX2 analytically ! ! D56 D(6,12,21,18) 69.5332 calculate D2E/DX2 analytically ! ! D57 D(6,12,21,22) -169.6549 calculate D2E/DX2 analytically ! ! D58 D(6,12,21,23) -55.0822 calculate D2E/DX2 analytically ! ! D59 D(11,12,21,18) -31.5342 calculate D2E/DX2 analytically ! ! D60 D(11,12,21,22) 89.2778 calculate D2E/DX2 analytically ! ! D61 D(11,12,21,23) -156.1495 calculate D2E/DX2 analytically ! ! D62 D(16,12,21,18) 172.2001 calculate D2E/DX2 analytically ! ! D63 D(16,12,21,22) -66.9879 calculate D2E/DX2 analytically ! ! D64 D(16,12,21,23) 47.5848 calculate D2E/DX2 analytically ! ! D65 D(8,13,18,19) 55.1002 calculate D2E/DX2 analytically ! ! D66 D(8,13,18,20) 169.6728 calculate D2E/DX2 analytically ! ! D67 D(8,13,18,21) -69.5168 calculate D2E/DX2 analytically ! ! D68 D(10,13,18,19) 156.1638 calculate D2E/DX2 analytically ! ! D69 D(10,13,18,20) -89.2635 calculate D2E/DX2 analytically ! ! D70 D(10,13,18,21) 31.5469 calculate D2E/DX2 analytically ! ! D71 D(17,13,18,19) -47.5658 calculate D2E/DX2 analytically ! ! D72 D(17,13,18,20) 67.0069 calculate D2E/DX2 analytically ! ! D73 D(17,13,18,21) -172.1827 calculate D2E/DX2 analytically ! ! D74 D(13,18,21,12) -0.0094 calculate D2E/DX2 analytically ! ! D75 D(13,18,21,22) -120.1773 calculate D2E/DX2 analytically ! ! D76 D(13,18,21,23) 124.1684 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,12) -124.1894 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 115.6426 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -0.0117 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,12) 120.1563 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) -0.0117 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -115.666 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 8 0 1.780511 -1.144110 -0.094409 2 6 0 2.578912 -0.000183 0.173562 3 1 0 2.877653 -0.000429 1.225530 4 1 0 3.467505 -0.000085 -0.482476 5 8 0 1.780595 1.143967 -0.093867 6 6 0 0.716660 0.691843 -0.870865 7 1 0 0.388772 1.346553 -1.666655 8 6 0 0.716624 -0.691556 -0.871186 9 1 0 0.388543 -1.345940 -1.667157 10 6 0 -0.785467 -0.706010 1.529099 11 6 0 -0.785398 0.705429 1.529388 12 6 0 -1.107804 1.366360 0.358368 13 6 0 -1.108040 -1.366431 0.357850 14 1 0 -0.318802 -1.245825 2.349199 15 1 0 -0.318702 1.244859 2.349721 16 1 0 -0.970328 2.445307 0.306080 17 1 0 -0.970651 -2.445365 0.305080 18 6 0 -2.115708 -0.778592 -0.608147 19 1 0 -1.944540 -1.171431 -1.619427 20 1 0 -3.113054 -1.139521 -0.321393 21 6 0 -2.115487 0.779067 -0.607950 22 1 0 -3.112784 1.140215 -0.321310 23 1 0 -1.944002 1.172113 -1.619097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420500 0.000000 3 H 2.062514 1.093564 0.000000 4 H 2.074931 1.104529 1.806989 0.000000 5 O 2.288077 1.420531 2.062520 2.074980 0.000000 6 C 2.259510 2.244484 3.089337 2.862998 1.392874 7 H 3.257652 3.161774 4.046433 3.562908 2.109946 8 C 1.392854 2.244463 3.089323 2.862966 2.259514 9 H 2.109940 3.161807 4.046444 3.562977 3.257712 10 C 3.067890 3.695228 3.742785 4.757366 3.555433 11 C 3.555474 3.695230 3.742793 4.757366 3.067831 12 C 3.853547 3.936174 4.301621 4.848468 2.932033 13 C 2.932182 3.936268 4.301694 4.848573 3.853616 14 H 3.223147 3.831679 3.609842 4.889414 4.010878 15 H 4.010940 3.831706 3.609880 4.889437 3.223097 16 H 4.539980 4.312202 4.651233 5.127975 3.069367 17 H 3.069487 4.312263 4.651278 5.128047 4.540024 18 C 3.946904 4.822494 5.376017 5.638629 4.375145 19 H 4.025224 5.004823 5.720015 5.652870 4.643817 20 H 4.898828 5.825937 6.291189 6.680420 5.404987 21 C 4.375058 4.822383 5.375938 5.638495 3.946757 22 H 5.404994 5.825874 6.291193 6.680304 4.898663 23 H 4.643443 5.004464 5.719713 5.652466 4.024891 6 7 8 9 10 6 C 0.000000 7 H 1.081405 0.000000 8 C 1.383399 2.212272 0.000000 9 H 2.212307 2.692493 1.081400 0.000000 10 C 3.157564 3.975512 2.831581 3.464660 0.000000 11 C 2.831533 3.464737 3.157592 3.975444 1.411439 12 C 2.301012 2.518104 3.012533 3.701132 2.401922 13 C 3.012602 3.701263 2.301170 2.518102 1.382763 14 H 3.898148 4.831994 3.427856 4.079397 1.087078 15 H 3.427825 4.079478 3.898185 4.831951 2.167298 16 H 2.702918 2.635544 3.751223 4.484836 3.385373 17 H 3.751259 4.484910 2.703025 2.635501 2.134917 18 C 3.202111 3.450956 2.845851 2.777528 2.518458 19 H 3.333785 3.433194 2.805697 2.340088 3.387224 20 H 4.280482 4.500342 3.894788 3.756976 3.004982 21 C 2.845662 2.777446 3.202011 3.450760 2.922565 22 H 3.894572 3.756783 4.280433 4.500174 3.499853 23 H 2.805287 2.339771 3.333401 3.432735 3.844567 11 12 13 14 15 11 C 0.000000 12 C 1.382774 0.000000 13 C 2.401916 2.732791 0.000000 14 H 2.167301 3.377786 2.145440 0.000000 15 H 1.087077 2.145444 3.377786 2.490684 0.000000 16 H 2.134914 1.088927 3.814577 4.268873 2.458080 17 H 3.385373 3.814564 1.088926 2.458094 4.268882 18 C 2.922516 2.559461 1.514629 3.491858 4.009061 19 H 3.844639 3.324482 2.155779 4.289354 4.923002 20 H 3.499602 3.280631 2.129070 3.866679 4.541863 21 C 2.518487 1.514632 2.559469 4.009114 3.491879 22 H 3.005138 2.129096 3.280782 4.542152 3.866814 23 H 3.387199 2.155767 3.324359 4.922913 4.289337 16 17 18 19 20 16 H 0.000000 17 H 4.890673 0.000000 18 C 3.541361 2.218844 0.000000 19 H 4.211587 2.505014 1.098320 0.000000 20 H 4.223268 2.586036 1.098725 1.746807 0.000000 21 C 2.218829 3.541360 1.557659 2.203803 2.181337 22 H 2.585925 4.223444 2.181343 2.897172 2.279736 23 H 2.505070 4.211415 2.203804 2.343543 2.897303 21 22 23 21 C 0.000000 22 H 1.098723 0.000000 23 H 1.098322 1.746803 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 8 0 1.797253 -1.144048 -0.083023 2 6 0 2.587664 -0.000050 0.207392 3 1 0 2.856341 -0.000126 1.267436 4 1 0 3.494571 -0.000018 -0.423088 5 8 0 1.797244 1.144030 -0.082827 6 6 0 0.755873 0.691748 -0.889725 7 1 0 0.450746 1.346325 -1.694625 8 6 0 0.755892 -0.691652 -0.889836 9 1 0 0.450623 -1.346169 -1.694724 10 6 0 -0.813911 -0.705801 1.466723 11 6 0 -0.813898 0.705638 1.466799 12 6 0 -1.102864 1.366380 0.286976 13 6 0 -1.102993 -1.366411 0.286868 14 1 0 -0.370760 -1.245474 2.299856 15 1 0 -0.370760 1.245210 2.300002 16 1 0 -0.963992 2.445325 0.238459 17 1 0 -0.964121 -2.445348 0.238193 18 6 0 -2.082776 -0.778757 -0.707510 19 1 0 -1.882880 -1.171741 -1.713448 20 1 0 -3.087868 -1.139680 -0.449206 21 6 0 -2.082614 0.778902 -0.707544 22 1 0 -3.087678 1.140056 -0.449462 23 1 0 -1.882431 1.171802 -1.713460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534332 0.9989937 0.9273776 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 649.1390607113 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\ct1515\Transition State\Q2\endo (Need B3 level)\DONE\Opt Endo to TS B31g 2-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586537 A.U. after 1 cycles NFock= 1 Conv=0.28D-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 6.58D+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. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.84D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.07D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.89D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24289 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48733 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58291 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74705 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81299 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85914 0.86660 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90403 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97337 0.98560 1.01133 Alpha virt. eigenvalues -- 1.05341 1.07614 1.12038 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19959 1.20299 1.25152 1.28991 Alpha virt. eigenvalues -- 1.31429 1.32932 1.39991 1.41505 1.44138 Alpha virt. eigenvalues -- 1.46296 1.48671 1.53312 1.56391 1.58416 Alpha virt. eigenvalues -- 1.62897 1.64404 1.67980 1.73245 1.74686 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87087 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94415 1.96129 1.96314 1.98888 Alpha virt. eigenvalues -- 2.01321 2.01547 2.02322 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09875 2.11355 2.18119 2.18366 2.23786 Alpha virt. eigenvalues -- 2.26189 2.27828 2.27962 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44862 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55038 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70153 2.75478 Alpha virt. eigenvalues -- 2.76754 2.80343 2.88870 2.89679 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01183 4.12433 4.12772 Alpha virt. eigenvalues -- 4.22310 4.28838 4.36076 4.37988 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.198841 0.265677 -0.034071 -0.050486 -0.046023 -0.040903 2 C 0.265677 4.653418 0.370050 0.344919 0.265673 -0.062520 3 H -0.034071 0.370050 0.603033 -0.067636 -0.034072 0.005087 4 H -0.050486 0.344919 -0.067636 0.685979 -0.050480 0.005054 5 O -0.046023 0.265673 -0.034072 -0.050480 8.198884 0.232643 6 C -0.040903 -0.062520 0.005087 0.005054 0.232643 4.925859 7 H 0.002095 0.005511 -0.000316 0.000722 -0.034868 0.363405 8 C 0.232661 -0.062520 0.005087 0.005054 -0.040899 0.511393 9 H -0.034869 0.005512 -0.000316 0.000722 0.002095 -0.045551 10 C 0.001625 0.002092 -0.000026 0.000173 0.002493 -0.027131 11 C 0.002494 0.002093 -0.000027 0.000173 0.001626 -0.014280 12 C -0.000063 0.001062 0.000222 -0.000104 -0.020437 0.108669 13 C -0.020430 0.001061 0.000222 -0.000104 -0.000063 -0.005091 14 H 0.000454 0.000109 0.000087 0.000002 -0.000013 0.000247 15 H -0.000013 0.000109 0.000087 0.000002 0.000455 0.000046 16 H -0.000014 -0.000074 0.000003 0.000000 0.000694 -0.008926 17 H 0.000694 -0.000074 0.000003 0.000000 -0.000014 0.000944 18 C 0.000367 0.000003 -0.000003 0.000003 0.000172 -0.008675 19 H 0.000142 -0.000011 -0.000001 0.000001 -0.000004 0.000463 20 H -0.000024 0.000000 0.000000 0.000000 -0.000001 0.000388 21 C 0.000172 0.000003 -0.000003 0.000003 0.000367 -0.016334 22 H -0.000001 0.000000 0.000000 0.000000 -0.000024 0.002107 23 H -0.000004 -0.000011 -0.000001 0.000001 0.000142 -0.005290 7 8 9 10 11 12 1 O 0.002095 0.232661 -0.034869 0.001625 0.002494 -0.000063 2 C 0.005511 -0.062520 0.005512 0.002092 0.002093 0.001062 3 H -0.000316 0.005087 -0.000316 -0.000026 -0.000027 0.000222 4 H 0.000722 0.005054 0.000722 0.000173 0.000173 -0.000104 5 O -0.034868 -0.040899 0.002095 0.002493 0.001626 -0.020437 6 C 0.363405 0.511393 -0.045551 -0.027131 -0.014280 0.108669 7 H 0.566966 -0.045553 -0.000241 0.001155 -0.000241 -0.025390 8 C -0.045553 4.925813 0.363413 -0.014269 -0.027136 -0.005096 9 H -0.000241 0.363413 0.566951 -0.000242 0.001155 0.001567 10 C 0.001155 -0.014269 -0.000242 4.863717 0.513829 -0.040448 11 C -0.000241 -0.027136 0.001155 0.513829 4.863735 0.567568 12 C -0.025390 -0.005096 0.001567 -0.040448 0.567568 4.996741 13 C 0.001566 0.108652 -0.025385 0.567574 -0.040455 -0.023078 14 H 0.000012 0.000047 -0.000105 0.366954 -0.050069 0.005862 15 H -0.000105 0.000247 0.000012 -0.050069 0.366953 -0.049076 16 H 0.000007 0.000944 -0.000045 0.007059 -0.038390 0.361728 17 H -0.000045 -0.008924 0.000007 -0.038390 0.007059 0.000197 18 C 0.000177 -0.016323 -0.002064 -0.024797 -0.030116 -0.035092 19 H -0.000510 -0.005286 0.007911 0.003490 0.000899 0.001630 20 H 0.000014 0.002106 -0.000275 -0.005808 0.001828 0.002204 21 C -0.002068 -0.008676 0.000177 -0.030119 -0.024796 0.371238 22 H -0.000275 0.000388 0.000014 0.001827 -0.005805 -0.034286 23 H 0.007917 0.000464 -0.000511 0.000899 0.003489 -0.037712 13 14 15 16 17 18 1 O -0.020430 0.000454 -0.000013 -0.000014 0.000694 0.000367 2 C 0.001061 0.000109 0.000109 -0.000074 -0.000074 0.000003 3 H 0.000222 0.000087 0.000087 0.000003 0.000003 -0.000003 4 H -0.000104 0.000002 0.000002 0.000000 0.000000 0.000003 5 O -0.000063 -0.000013 0.000455 0.000694 -0.000014 0.000172 6 C -0.005091 0.000247 0.000046 -0.008926 0.000944 -0.008675 7 H 0.001566 0.000012 -0.000105 0.000007 -0.000045 0.000177 8 C 0.108652 0.000047 0.000247 0.000944 -0.008924 -0.016323 9 H -0.025385 -0.000105 0.000012 -0.000045 0.000007 -0.002064 10 C 0.567574 0.366954 -0.050069 0.007059 -0.038390 -0.024797 11 C -0.040455 -0.050069 0.366953 -0.038390 0.007059 -0.030116 12 C -0.023078 0.005862 -0.049076 0.361728 0.000197 -0.035092 13 C 4.996748 -0.049078 0.005863 0.000197 0.361728 0.371240 14 H -0.049078 0.612031 -0.007056 -0.000146 -0.007911 0.005622 15 H 0.005863 -0.007056 0.612030 -0.007911 -0.000146 -0.000116 16 H 0.000197 -0.000146 -0.007911 0.610153 -0.000003 0.005215 17 H 0.361728 -0.007911 -0.000146 -0.000003 0.610153 -0.053192 18 C 0.371240 0.005622 -0.000116 0.005215 -0.053192 5.075077 19 H -0.037703 -0.000185 0.000016 -0.000165 -0.001213 0.356912 20 H -0.034293 -0.000064 -0.000002 -0.000109 -0.000541 0.368649 21 C -0.035089 -0.000116 0.005622 -0.053192 0.005215 0.329143 22 H 0.002206 -0.000002 -0.000064 -0.000543 -0.000109 -0.035153 23 H 0.001628 0.000016 -0.000185 -0.001210 -0.000165 -0.028744 19 20 21 22 23 1 O 0.000142 -0.000024 0.000172 -0.000001 -0.000004 2 C -0.000011 0.000000 0.000003 0.000000 -0.000011 3 H -0.000001 0.000000 -0.000003 0.000000 -0.000001 4 H 0.000001 0.000000 0.000003 0.000000 0.000001 5 O -0.000004 -0.000001 0.000367 -0.000024 0.000142 6 C 0.000463 0.000388 -0.016334 0.002107 -0.005290 7 H -0.000510 0.000014 -0.002068 -0.000275 0.007917 8 C -0.005286 0.002106 -0.008676 0.000388 0.000464 9 H 0.007911 -0.000275 0.000177 0.000014 -0.000511 10 C 0.003490 -0.005808 -0.030119 0.001827 0.000899 11 C 0.000899 0.001828 -0.024796 -0.005805 0.003489 12 C 0.001630 0.002204 0.371238 -0.034286 -0.037712 13 C -0.037703 -0.034293 -0.035089 0.002206 0.001628 14 H -0.000185 -0.000064 -0.000116 -0.000002 0.000016 15 H 0.000016 -0.000002 0.005622 -0.000064 -0.000185 16 H -0.000165 -0.000109 -0.053192 -0.000543 -0.001210 17 H -0.001213 -0.000541 0.005215 -0.000109 -0.000165 18 C 0.356912 0.368649 0.329143 -0.035153 -0.028744 19 H 0.625234 -0.043448 -0.028744 0.004710 -0.011487 20 H -0.043448 0.601465 -0.035156 -0.010680 0.004712 21 C -0.028744 -0.035156 5.075098 0.368642 0.356906 22 H 0.004710 -0.010680 0.368642 0.601470 -0.043450 23 H -0.011487 0.004712 0.356906 -0.043450 0.625253 Mulliken charges: 1 1 O -0.478321 2 C 0.207915 3 H 0.152587 4 H 0.126003 5 O -0.478345 6 C 0.078396 7 H 0.160064 8 C 0.078414 9 H 0.160070 10 C -0.101588 11 C -0.101586 12 C -0.147905 13 C -0.147917 14 H 0.123302 15 H 0.123301 16 H 0.124727 17 H 0.124726 18 C -0.278304 19 H 0.127349 20 H 0.149034 21 C -0.278292 22 H 0.149027 23 H 0.127344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.478321 2 C 0.486505 5 O -0.478345 6 C 0.238461 8 C 0.238484 10 C 0.021714 11 C 0.021715 12 C -0.023179 13 C -0.023190 18 C -0.001921 21 C -0.001922 APT charges: 1 1 O -0.647178 2 C 0.812965 3 H -0.052724 4 H -0.128405 5 O -0.647133 6 C 0.311515 7 H 0.010273 8 C 0.311565 9 H 0.010280 10 C -0.068037 11 C -0.068069 12 C 0.096378 13 C 0.096360 14 H 0.007987 15 H 0.007989 16 H -0.023342 17 H -0.023343 18 C 0.094274 19 H -0.045907 20 H -0.051910 21 C 0.094284 22 H -0.051910 23 H -0.045913 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.647178 2 C 0.631836 5 O -0.647133 6 C 0.321788 8 C 0.321845 10 C -0.060050 11 C -0.060079 12 C 0.073036 13 C 0.073016 18 C -0.003542 21 C -0.003539 Electronic spatial extent (au): = 1485.2247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0001 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5566 YY= -66.3028 ZZ= -62.1438 XY= -0.0004 XZ= 2.8231 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4445 YY= -2.3018 ZZ= 1.8573 XY= -0.0004 XZ= 2.8231 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7755 YYY= 0.0000 ZZZ= -0.8984 XYY= -4.0794 XXY= -0.0007 XXZ= 0.4483 XZZ= 11.0195 YZZ= -0.0008 YYZ= -2.8064 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9628 YYYY= -453.5172 ZZZZ= -374.8164 XXXY= -0.0047 XXXZ= 18.8697 YYYX= -0.0006 YYYZ= 0.0010 ZZZX= 10.3930 ZZZY= 0.0020 XXYY= -281.2362 XXZZ= -255.2382 YYZZ= -134.5007 XXYZ= -0.0014 YYXZ= 1.1847 ZZXY= 0.0005 N-N= 6.491390607113D+02 E-N=-2.463385870652D+03 KE= 4.958692875909D+02 Exact polarizability: 113.359 0.000 96.187 -1.773 0.000 95.222 Approx polarizability: 162.480 0.000 176.001 -16.894 0.002 166.122 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 --- -520.8728 -6.4064 -4.6897 -4.6199 -0.0006 -0.0004 Low frequencies --- 0.0008 65.8804 111.1984 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1840057 6.7648887 5.4479645 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 -- -520.8728 65.8698 111.1978 Red. masses -- 7.0568 3.4199 2.2879 Frc consts -- 1.1280 0.0087 0.0167 IR Inten -- 0.5109 0.3414 1.2849 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 2 6 0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 0.24 3 1 0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 0.35 4 1 0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 0.62 5 8 0.01 0.00 0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 6 6 0.28 -0.10 -0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 7 1 -0.21 0.16 0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 8 6 0.28 0.10 -0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 9 1 -0.21 -0.16 0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 10 6 -0.01 -0.06 -0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 11 6 -0.01 0.06 -0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 12 6 -0.28 0.09 0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 13 6 -0.28 -0.09 0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 14 1 0.20 0.00 -0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 15 1 0.20 0.00 -0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 16 1 -0.13 0.06 0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 17 1 -0.13 -0.06 0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 18 6 0.00 0.00 0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 19 1 0.11 -0.01 0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 20 1 -0.06 0.02 -0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 21 6 0.00 0.00 0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 22 1 -0.06 -0.02 -0.15 0.01 0.01 0.33 -0.01 0.00 0.08 23 1 0.11 0.01 0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 4 5 6 A A A Frequencies -- 131.8437 162.6112 167.6621 Red. masses -- 4.4029 2.6036 4.6546 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0368 1.0873 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 0.05 -0.10 -0.09 0.05 0.12 -0.14 0.02 0.20 2 6 0.00 0.08 0.00 0.00 0.01 0.00 -0.06 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.09 0.00 0.21 0.00 -0.08 4 1 0.00 0.17 0.00 0.00 -0.11 0.00 -0.23 0.00 -0.26 5 8 -0.06 0.05 0.10 0.09 0.05 -0.12 -0.14 -0.02 0.20 6 6 -0.07 0.05 0.07 0.04 0.04 -0.03 0.03 0.00 -0.05 7 1 0.00 0.04 0.03 0.00 0.04 -0.01 0.13 0.02 -0.07 8 6 0.07 0.05 -0.07 -0.04 0.04 0.03 0.03 0.00 -0.05 9 1 0.00 0.04 -0.03 0.01 0.04 0.01 0.13 -0.02 -0.07 10 6 -0.08 -0.04 0.04 0.04 -0.09 -0.03 0.22 0.00 -0.13 11 6 0.08 -0.04 -0.04 -0.03 -0.09 0.03 0.22 0.00 -0.13 12 6 0.24 -0.10 -0.12 -0.03 -0.02 0.06 0.03 0.00 -0.08 13 6 -0.24 -0.10 0.12 0.03 -0.02 -0.06 0.03 0.00 -0.08 14 1 -0.13 -0.04 0.07 0.09 -0.10 -0.07 0.37 0.00 -0.21 15 1 0.13 -0.04 -0.07 -0.09 -0.10 0.07 0.37 0.00 -0.21 16 1 0.32 -0.11 -0.16 -0.05 -0.02 0.13 0.03 0.00 -0.10 17 1 -0.32 -0.11 0.16 0.05 -0.02 -0.13 0.03 0.00 -0.10 18 6 -0.14 -0.02 0.08 -0.11 0.01 0.09 -0.08 0.00 0.03 19 1 -0.22 -0.16 0.11 -0.40 -0.13 0.09 -0.18 0.00 0.01 20 1 -0.20 0.18 0.12 -0.10 0.18 0.39 -0.05 0.00 0.14 21 6 0.14 -0.02 -0.08 0.11 0.01 -0.09 -0.08 0.00 0.03 22 1 0.20 0.18 -0.12 0.09 0.18 -0.39 -0.05 0.00 0.14 23 1 0.22 -0.16 -0.11 0.40 -0.13 -0.09 -0.18 0.00 0.01 7 8 9 A A A Frequencies -- 232.5481 264.5622 391.1421 Red. masses -- 4.1716 4.1076 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0749 0.7801 3.5606 Atom AN X Y Z X Y Z X Y Z 1 8 -0.20 0.05 0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 2 6 0.00 -0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 3 1 0.00 -0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 4 1 0.00 -0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 5 8 0.20 0.05 -0.04 0.16 0.00 0.00 0.05 0.01 -0.04 6 6 0.08 0.18 0.03 0.08 0.01 0.07 -0.11 0.00 0.17 7 1 0.15 0.25 0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 8 6 -0.08 0.18 -0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 9 1 -0.15 0.25 -0.05 0.13 0.03 0.02 -0.16 0.03 0.17 10 6 -0.05 0.01 0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 11 6 0.05 0.01 -0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 12 6 0.07 -0.06 -0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 13 6 -0.07 -0.06 0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 14 1 -0.08 0.02 0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 15 1 0.08 0.02 -0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 16 1 0.01 -0.05 -0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 17 1 -0.01 -0.05 0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 18 6 0.05 -0.12 -0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 19 1 0.28 -0.05 -0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 20 1 0.02 -0.21 -0.29 -0.18 -0.01 0.28 -0.05 -0.02 -0.30 21 6 -0.05 -0.12 0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 22 1 -0.02 -0.21 0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 23 1 -0.28 -0.05 0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 10 11 12 A A A Frequencies -- 527.5300 549.2824 582.5835 Red. masses -- 3.2818 5.4812 3.8365 Frc consts -- 0.5381 0.9744 0.7672 IR Inten -- 3.0250 0.0084 1.1314 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 2 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 3 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 4 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 5 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 6 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 7 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 8 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 9 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 10 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 11 6 -0.23 0.03 0.08 0.07 0.18 0.20 0.12 0.03 -0.02 12 6 0.09 -0.02 -0.05 0.08 0.06 0.16 -0.07 0.03 0.04 13 6 -0.09 -0.02 0.05 -0.07 0.06 -0.16 0.07 0.03 -0.04 14 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 15 1 -0.52 0.08 0.21 0.04 0.02 0.31 0.28 0.01 -0.09 16 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 17 1 0.04 0.00 -0.02 0.09 0.07 0.09 0.04 0.03 0.02 18 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 19 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 20 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 21 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 22 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 23 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 13 14 15 A A A Frequencies -- 597.3765 700.9845 744.6075 Red. masses -- 5.4913 1.1697 6.5778 Frc consts -- 1.1546 0.3386 2.1488 IR Inten -- 2.4048 19.8482 1.5322 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 -0.01 0.00 0.03 0.00 -0.01 0.39 0.01 2 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.07 3 1 -0.02 0.00 0.00 0.01 0.00 0.01 0.08 0.00 0.12 4 1 0.00 0.00 0.01 0.03 0.00 0.02 0.38 0.00 0.27 5 8 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 -0.39 0.01 6 6 -0.06 -0.02 0.08 -0.01 0.02 -0.02 -0.11 -0.03 -0.07 7 1 -0.20 -0.01 0.15 0.25 -0.06 -0.20 0.01 0.27 0.12 8 6 -0.06 0.02 0.08 -0.01 -0.02 -0.02 -0.11 0.03 -0.07 9 1 -0.20 0.01 0.15 0.25 0.06 -0.20 0.01 -0.27 0.12 10 6 -0.08 -0.03 -0.22 0.05 0.01 -0.01 -0.03 0.00 0.01 11 6 -0.07 0.03 -0.22 0.05 -0.01 -0.01 -0.03 0.00 0.01 12 6 0.02 0.32 -0.01 -0.01 0.04 0.01 0.00 0.01 0.00 13 6 0.02 -0.32 -0.01 -0.01 -0.04 0.01 0.00 -0.01 0.00 14 1 -0.04 0.22 -0.08 -0.37 -0.04 0.18 0.20 0.05 -0.09 15 1 -0.04 -0.22 -0.08 -0.37 0.04 0.18 0.20 -0.05 -0.09 16 1 0.08 0.31 0.01 -0.40 0.10 0.21 0.17 -0.02 -0.07 17 1 0.08 -0.31 0.01 -0.40 -0.10 0.21 0.17 0.02 -0.07 18 6 0.13 -0.05 0.14 0.00 0.01 0.00 0.00 -0.01 0.01 19 1 -0.09 0.04 0.05 0.00 0.02 0.00 0.06 0.02 0.01 20 1 0.09 0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 21 6 0.13 0.05 0.14 0.00 -0.01 0.00 0.00 0.01 0.01 22 1 0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 23 1 -0.08 -0.04 0.05 0.00 -0.02 0.00 0.06 -0.02 0.01 16 17 18 A A A Frequencies -- 781.1926 817.5759 818.3738 Red. masses -- 1.1467 1.6030 1.5535 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4340 0.9555 26.6009 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 0.01 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 5 8 0.00 0.01 0.00 0.03 0.03 0.02 -0.01 0.03 -0.01 6 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 7 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 -0.40 0.20 0.48 8 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 9 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 0.40 0.20 -0.48 10 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 11 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 12 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 13 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 14 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 15 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 16 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 17 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 18 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 19 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 20 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 21 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 22 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 23 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 19 20 21 A A A Frequencies -- 837.5969 849.3927 866.8137 Red. masses -- 1.9908 1.6202 3.8476 Frc consts -- 0.8229 0.6887 1.7033 IR Inten -- 0.6363 1.7939 11.9658 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.13 -0.11 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.11 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 4 1 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.03 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.13 0.11 6 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 -0.20 0.09 7 1 -0.10 0.06 0.09 -0.17 0.10 0.15 0.31 -0.38 -0.16 8 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.20 -0.09 9 1 -0.10 -0.06 0.09 -0.17 -0.10 0.15 -0.31 -0.38 0.16 10 6 -0.02 0.01 -0.06 0.04 -0.01 0.01 -0.04 -0.01 0.03 11 6 -0.02 -0.01 -0.06 0.04 0.01 0.01 0.04 -0.01 -0.03 12 6 -0.01 -0.07 -0.05 0.06 0.06 0.01 -0.01 0.03 0.00 13 6 -0.01 0.07 -0.05 0.06 -0.06 0.01 0.01 0.03 0.00 14 1 -0.09 -0.02 -0.05 -0.26 0.01 0.19 0.14 0.01 -0.05 15 1 -0.09 0.02 -0.05 -0.26 -0.01 0.19 -0.14 0.01 0.05 16 1 -0.17 -0.06 -0.12 0.23 0.04 0.00 -0.21 0.06 0.11 17 1 -0.17 0.06 -0.12 0.23 -0.04 0.00 0.21 0.06 -0.11 18 6 0.02 0.12 0.13 -0.11 -0.08 -0.02 -0.01 0.00 0.01 19 1 0.34 0.41 0.08 0.18 0.16 -0.06 0.02 0.00 0.01 20 1 0.04 -0.18 -0.22 -0.09 -0.31 -0.29 -0.02 -0.01 -0.04 21 6 0.02 -0.12 0.13 -0.11 0.08 -0.02 0.01 0.00 -0.01 22 1 0.04 0.18 -0.22 -0.09 0.31 -0.29 0.02 -0.01 0.04 23 1 0.34 -0.41 0.08 0.18 -0.16 -0.06 -0.02 0.00 -0.01 22 23 24 A A A Frequencies -- 925.8626 961.4549 961.7287 Red. masses -- 2.1421 1.2950 1.7612 Frc consts -- 1.0819 0.7053 0.9598 IR Inten -- 0.6579 0.1787 0.8000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 2 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 3 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 1 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 5 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 6 6 -0.02 0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 7 1 0.05 -0.03 -0.06 -0.08 0.16 0.12 -0.04 0.01 -0.01 8 6 0.02 0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 9 1 -0.05 -0.03 0.06 -0.09 -0.16 0.12 0.03 0.00 0.01 10 6 0.02 0.04 0.05 -0.05 0.02 0.01 -0.13 0.04 -0.03 11 6 -0.02 0.04 -0.05 -0.06 -0.02 0.01 0.12 0.04 0.03 12 6 -0.08 -0.13 -0.03 0.08 0.00 -0.01 -0.01 -0.10 0.00 13 6 0.08 -0.13 0.03 0.08 0.00 -0.01 0.02 -0.10 0.00 14 1 -0.10 0.23 0.24 0.30 0.09 -0.13 0.54 0.12 -0.32 15 1 0.10 0.23 -0.24 0.32 -0.10 -0.14 -0.52 0.12 0.32 16 1 -0.26 -0.11 -0.08 -0.40 0.08 0.35 0.04 -0.11 -0.10 17 1 0.26 -0.11 0.08 -0.40 -0.08 0.35 -0.06 -0.11 0.12 18 6 -0.10 0.04 -0.11 -0.02 -0.04 -0.01 0.07 0.04 0.01 19 1 -0.21 0.25 -0.21 0.01 0.03 -0.03 -0.09 0.06 -0.03 20 1 -0.16 0.21 -0.12 0.02 -0.15 -0.01 0.08 0.07 0.11 21 6 0.10 0.04 0.11 -0.02 0.03 -0.01 -0.07 0.04 -0.01 22 1 0.16 0.21 0.12 0.02 0.15 -0.01 -0.08 0.08 -0.11 23 1 0.21 0.25 0.21 0.01 -0.03 -0.03 0.09 0.06 0.03 25 26 27 A A A Frequencies -- 972.1393 1008.1330 1016.9090 Red. masses -- 3.5436 1.7772 5.8215 Frc consts -- 1.9731 1.0642 3.5469 IR Inten -- 62.0331 6.3571 2.2999 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 2 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 3 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 4 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 0.20 5 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 6 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 7 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 8 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 9 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 10 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 11 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 12 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 13 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 14 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 15 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 16 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 17 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 18 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 19 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 20 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 21 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 22 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 23 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 28 29 30 A A A Frequencies -- 1024.9489 1051.8527 1072.3345 Red. masses -- 2.8539 2.0157 1.8905 Frc consts -- 1.7664 1.3140 1.2808 IR Inten -- 4.6102 5.3929 82.6208 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 2 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 3 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 4 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 5 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 6 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 7 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 8 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 9 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 10 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 11 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 12 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 13 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 14 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 15 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 16 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 17 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 18 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 19 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 20 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 21 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 22 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 23 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 31 32 33 A A A Frequencies -- 1080.2042 1111.3736 1163.9715 Red. masses -- 3.0188 1.7462 1.5059 Frc consts -- 2.0754 1.2708 1.2020 IR Inten -- 1.4103 4.7879 9.4559 Atom AN X Y Z X Y Z X Y Z 1 8 0.12 0.05 0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 2 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 3 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 4 1 0.00 0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 5 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 6 6 0.13 0.00 0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 7 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 8 6 -0.13 0.00 -0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 9 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 10 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 11 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 12 6 -0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 13 6 0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 14 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 15 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 16 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 0.01 0.00 0.05 17 1 0.02 -0.01 0.02 0.19 0.02 0.24 0.01 0.00 0.05 18 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 19 1 0.03 0.03 0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 20 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 21 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 22 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 23 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 34 35 36 A A A Frequencies -- 1187.6573 1191.3261 1198.8479 Red. masses -- 1.1791 1.1627 1.9775 Frc consts -- 0.9799 0.9723 1.6745 IR Inten -- 65.3158 0.0072 235.6137 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 0.08 2 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 3 1 0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 4 1 -0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 0.05 5 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 0.08 6 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 7 1 0.03 0.06 0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 8 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 9 1 0.03 -0.06 0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 10 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 11 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 12 6 0.00 0.00 -0.02 0.02 -0.04 0.06 0.01 0.00 0.00 13 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 14 1 0.06 0.37 0.22 0.06 0.36 0.21 0.03 0.21 0.13 15 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 16 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 17 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 18 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 0.14 -0.28 0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 20 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 21 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 23 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 37 38 39 A A A Frequencies -- 1212.6080 1233.9287 1290.5964 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3217 4.8125 3.6964 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 4 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 5 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 6 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 7 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 8 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 9 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 13 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 14 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 15 1 0.00 0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 16 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 -0.01 0.01 17 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 19 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 20 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 21 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 22 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 23 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 40 41 42 A A A Frequencies -- 1305.0119 1324.0211 1370.2921 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8540 0.9090 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 7 1 0.36 0.46 0.22 0.14 0.07 0.02 -0.01 0.00 0.00 8 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 9 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 0.01 0.03 0.02 11 6 0.00 0.00 0.00 -0.02 0.05 -0.06 -0.01 0.03 -0.02 12 6 0.00 0.00 0.00 0.06 0.02 0.08 -0.01 0.01 -0.03 13 6 0.00 0.00 0.00 0.06 -0.02 0.08 0.01 0.01 0.03 14 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 -0.03 -0.23 -0.13 15 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 0.03 -0.23 0.13 16 1 0.00 0.00 0.01 0.06 0.02 0.03 0.16 0.01 0.28 17 1 0.00 0.00 -0.01 0.06 -0.02 0.03 -0.16 0.01 -0.28 18 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 0.05 -0.08 0.05 19 1 0.00 -0.07 0.02 0.23 -0.42 0.23 -0.18 0.35 -0.17 20 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 -0.13 0.29 -0.13 21 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 -0.05 -0.08 -0.05 22 1 0.02 0.07 0.03 0.13 0.27 0.14 0.13 0.29 0.13 23 1 0.00 -0.07 -0.02 0.23 0.42 0.23 0.18 0.35 0.17 43 44 45 A A A Frequencies -- 1405.1404 1459.6283 1461.2519 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5775 IR Inten -- 2.7880 5.4400 58.7477 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 2 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 3 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 4 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 5 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 6 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 7 1 0.00 0.00 0.00 0.11 0.15 0.05 -0.41 -0.16 -0.17 8 6 0.00 0.00 0.00 0.04 -0.03 0.04 0.07 -0.23 0.01 9 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.18 10 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 0.09 0.05 11 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 -0.09 0.05 12 6 0.06 0.04 0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 13 6 -0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 14 1 0.06 0.40 0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 15 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 16 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 17 1 0.15 0.05 0.32 0.01 0.00 0.01 0.18 -0.04 0.10 18 6 0.06 -0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 19 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 20 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 21 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 22 1 0.06 0.18 0.09 0.01 0.01 0.01 0.12 0.24 0.05 23 1 0.11 0.23 0.08 0.01 0.00 0.00 0.02 0.20 0.10 46 47 48 A A A Frequencies -- 1483.5631 1518.1589 1539.0045 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6920 0.8051 9.8839 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 4 1 -0.01 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 7 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 0.07 0.03 0.05 8 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 9 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 0.07 -0.03 0.05 10 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 0.04 0.02 11 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 -0.04 0.02 12 6 0.06 0.00 0.13 0.00 0.01 -0.01 -0.01 0.01 -0.02 13 6 0.06 0.00 0.13 0.00 0.01 0.01 -0.01 -0.01 -0.02 14 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 15 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 16 1 -0.22 0.01 -0.48 0.01 0.01 0.02 0.02 0.01 0.01 17 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 0.02 -0.01 0.01 18 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 0.04 0.04 0.04 19 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 -0.44 -0.23 0.02 20 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 -0.25 -0.42 21 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 0.04 -0.04 0.04 22 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 0.25 -0.42 23 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 -0.44 0.23 0.02 49 50 51 A A A Frequencies -- 1568.9671 1573.4466 1613.1535 Red. masses -- 2.6879 1.2359 3.8026 Frc consts -- 3.8985 1.8027 5.8302 IR Inten -- 18.6480 1.1791 1.7840 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 3 1 0.38 0.00 -0.12 0.66 0.00 -0.19 0.00 0.00 0.00 4 1 0.23 0.00 0.36 0.38 0.00 0.57 0.00 0.00 0.00 5 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 7 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 8 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 9 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 10 6 0.02 0.19 0.09 0.00 -0.05 -0.02 0.07 0.12 0.22 11 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.21 12 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 13 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 14 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 15 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 16 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 17 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 18 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 19 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 20 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 21 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 22 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 23 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 52 53 54 A A A Frequencies -- 2966.6991 3016.5021 3032.3290 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6964 36.2175 76.4854 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 5 8 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 19 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.41 20 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 21 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 22 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 23 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.16 0.43 55 56 57 A A A Frequencies -- 3033.4176 3058.2843 3111.5568 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2507 IR Inten -- 3.7277 54.7713 40.9671 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 5 8 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 19 1 0.11 -0.21 -0.54 -0.10 0.19 0.49 0.00 0.00 0.00 20 1 0.35 0.13 -0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 21 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 22 1 -0.37 0.13 0.09 -0.42 0.15 0.10 0.00 0.00 0.00 23 1 -0.11 -0.20 0.53 -0.10 -0.19 0.49 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3585 3163.3364 3182.8075 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9990 2.4068 29.6888 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 11 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 12 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 13 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 14 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 0.26 -0.31 0.49 15 1 -0.13 -0.16 -0.24 -0.08 -0.10 -0.16 -0.26 -0.31 -0.49 16 1 0.09 0.62 -0.03 0.09 0.66 -0.03 -0.04 -0.31 0.02 17 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 20 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3198.6385 3240.2343 3259.6165 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2832 0.3589 8.2294 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 7 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 8 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 9 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 0.20 0.44 0.51 10 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 17 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.881731806.559101946.06944 X 0.99964 0.00000 0.02683 Y 0.00000 1.00000 -0.00002 Z -0.02683 0.00002 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 0.04794 0.04451 Rotational constants (GHZ): 1.95343 0.99899 0.92738 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.8 (Joules/Mol) 121.38786 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.99 189.69 233.96 241.23 (Kelvin) 334.58 380.65 562.77 759.00 790.29 838.21 859.49 1008.56 1071.32 1123.96 1176.31 1177.46 1205.11 1222.09 1247.15 1332.11 1383.32 1383.71 1398.69 1450.48 1463.10 1474.67 1513.38 1542.85 1554.17 1599.02 1674.69 1708.77 1714.05 1724.87 1744.67 1775.35 1856.88 1877.62 1904.97 1971.54 2021.68 2100.08 2102.41 2134.51 2184.29 2214.28 2257.39 2263.84 2320.97 4268.41 4340.07 4362.84 4364.41 4400.18 4476.83 4547.05 4551.33 4579.34 4602.12 4661.97 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 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 95.632 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 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132984D-72 -72.876200 -167.803653 Total V=0 0.126361D+17 16.101613 37.075335 Vib (Bot) 0.279615D-86 -86.553440 -199.296660 Vib (Bot) 1 0.313277D+01 0.495929 1.141919 Vib (Bot) 2 0.184140D+01 0.265148 0.610525 Vib (Bot) 3 0.154555D+01 0.189082 0.435377 Vib (Bot) 4 0.124224D+01 0.094205 0.216916 Vib (Bot) 5 0.120289D+01 0.080225 0.184726 Vib (Bot) 6 0.846009D+00 -0.072625 -0.167225 Vib (Bot) 7 0.732504D+00 -0.135190 -0.311287 Vib (Bot) 8 0.458617D+00 -0.338550 -0.779541 Vib (Bot) 9 0.303863D+00 -0.517323 -1.191180 Vib (Bot) 10 0.285901D+00 -0.543784 -1.252108 Vib (Bot) 11 0.260886D+00 -0.583550 -1.343673 Vib (Bot) 12 0.250633D+00 -0.600961 -1.383764 Vib (V=0) 0.265689D+03 2.424374 5.582328 Vib (V=0) 1 0.367242D+01 0.564953 1.300852 Vib (V=0) 2 0.240807D+01 0.381670 0.878827 Vib (V=0) 3 0.212441D+01 0.327239 0.753495 Vib (V=0) 4 0.183909D+01 0.264603 0.609270 Vib (V=0) 5 0.180267D+01 0.255915 0.589267 Vib (V=0) 6 0.148272D+01 0.171058 0.393876 Vib (V=0) 7 0.138688D+01 0.142040 0.327059 Vib (V=0) 8 0.117848D+01 0.071321 0.164222 Vib (V=0) 9 0.108509D+01 0.035466 0.081665 Vib (V=0) 10 0.107597D+01 0.031800 0.073221 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645149D+06 5.809660 13.377236 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000009773 -0.000009626 0.000006253 2 6 0.000002639 0.000012829 0.000004750 3 1 -0.000001432 -0.000000983 0.000003823 4 1 0.000001650 0.000002622 0.000002492 5 8 0.000000313 -0.000010800 0.000001655 6 6 0.000006101 -0.000001129 -0.000005871 7 1 -0.000003116 -0.000000187 0.000001492 8 6 -0.000002886 0.000005550 -0.000006855 9 1 0.000002054 0.000001880 -0.000001995 10 6 0.000000496 -0.000001280 -0.000000081 11 6 0.000000948 0.000002682 -0.000003669 12 6 -0.000003532 0.000000594 0.000004146 13 6 0.000000982 -0.000001127 0.000002151 14 1 0.000000101 0.000000536 -0.000000987 15 1 0.000000281 0.000000019 -0.000000809 16 1 0.000000191 -0.000000003 0.000000514 17 1 -0.000002447 -0.000000567 0.000002011 18 6 0.000002031 -0.000001434 -0.000001962 19 1 0.000001918 0.000000363 -0.000000883 20 1 0.000000780 -0.000001051 -0.000002393 21 6 0.000001945 0.000000928 -0.000001826 22 1 0.000000303 0.000000440 -0.000001003 23 1 0.000000454 -0.000000258 -0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012829 RMS 0.000003536 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010442 RMS 0.000002044 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 0.00209 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 --- 0.03513 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05406 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18200 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R9 R11 D14 D16 D10 1 0.56949 0.56940 -0.17307 0.17307 -0.15255 D5 D52 D46 D59 D70 1 0.15253 -0.12040 0.12039 0.11464 -0.11462 Angle between quadratic step and forces= 69.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021034 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68436 0.00001 0.00000 0.00004 0.00004 2.68440 R2 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R3 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R4 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R5 2.68442 -0.00001 0.00000 -0.00002 -0.00002 2.68440 R6 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63212 R7 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R8 2.61425 -0.00001 0.00000 0.00000 0.00000 2.61425 R9 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R10 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R11 4.34858 0.00000 0.00000 -0.00026 -0.00026 4.34832 R12 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R13 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R21 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R23 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R24 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A1 1.84716 0.00000 0.00000 0.00005 0.00005 1.84721 A2 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A3 1.91792 0.00000 0.00000 0.00002 0.00002 1.91795 A4 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A5 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93005 A6 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A7 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A8 1.84714 0.00000 0.00000 0.00007 0.00007 1.84721 A9 2.03263 0.00000 0.00000 0.00002 0.00002 2.03264 A10 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A11 1.78492 -0.00001 0.00000 -0.00009 -0.00009 1.78483 A12 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A13 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A14 1.86841 0.00000 0.00000 -0.00003 -0.00003 1.86838 A15 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A16 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A17 1.78494 -0.00001 0.00000 -0.00011 -0.00011 1.78483 A18 2.22095 0.00000 0.00000 -0.00006 -0.00006 2.22089 A19 1.86834 0.00000 0.00000 0.00004 0.00004 1.86838 A20 1.54588 0.00000 0.00000 0.00017 0.00017 1.54605 A21 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A22 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A23 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A24 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A27 1.69857 0.00000 0.00000 -0.00008 -0.00008 1.69849 A28 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A29 1.64389 0.00000 0.00000 0.00005 0.00005 1.64394 A30 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A31 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A32 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A33 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A34 1.73621 0.00000 0.00000 0.00005 0.00005 1.73626 A35 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A36 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A37 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A38 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A39 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A40 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A41 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A45 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A46 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A47 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A48 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A49 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A50 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 D1 2.37643 0.00000 0.00000 -0.00039 -0.00039 2.37604 D2 -1.78284 0.00000 0.00000 -0.00041 -0.00041 -1.78324 D3 0.30183 0.00000 0.00000 -0.00039 -0.00039 0.30144 D4 -0.18741 0.00000 0.00000 0.00024 0.00024 -0.18717 D5 2.47163 0.00000 0.00000 0.00011 0.00011 2.47174 D6 -2.16090 0.00000 0.00000 0.00025 0.00025 -2.16065 D7 -0.30183 0.00000 0.00000 0.00039 0.00039 -0.30144 D8 -2.37644 0.00000 0.00000 0.00040 0.00040 -2.37604 D9 1.78282 0.00000 0.00000 0.00042 0.00042 1.78324 D10 -2.47142 0.00000 0.00000 -0.00032 -0.00032 -2.47174 D11 0.18740 0.00000 0.00000 -0.00023 -0.00023 0.18717 D12 2.16096 0.00000 0.00000 -0.00030 -0.00030 2.16065 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.59252 0.00000 0.00000 0.00013 0.00013 -2.59239 D15 1.91804 -0.00001 0.00000 -0.00010 -0.00010 1.91794 D16 2.59230 0.00001 0.00000 0.00009 0.00009 2.59240 D17 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D18 -1.77284 0.00000 0.00000 -0.00001 -0.00001 -1.77285 D19 -1.91804 0.00001 0.00000 0.00010 0.00010 -1.91794 D20 1.77262 0.00000 0.00000 0.00023 0.00023 1.77285 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.00150 0.00000 0.00000 0.00005 0.00005 -1.00145 D23 1.11267 0.00000 0.00000 0.00003 0.00003 1.11270 D24 -3.12507 0.00000 0.00000 0.00006 0.00006 -3.12502 D25 -3.03991 0.00000 0.00000 0.00004 0.00004 -3.03987 D26 -0.92574 0.00000 0.00000 0.00002 0.00002 -0.92572 D27 1.11971 0.00000 0.00000 0.00004 0.00004 1.11975 D28 0.99649 0.00000 0.00000 0.00002 0.00002 0.99651 D29 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D30 -1.12708 0.00000 0.00000 0.00002 0.00002 -1.12706 D31 1.00149 0.00000 0.00000 -0.00004 -0.00004 1.00145 D32 -1.11267 0.00000 0.00000 -0.00003 -0.00003 -1.11270 D33 3.12504 0.00000 0.00000 -0.00002 -0.00002 3.12502 D34 -0.99650 0.00000 0.00000 -0.00001 -0.00001 -0.99651 D35 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D36 1.12705 0.00000 0.00000 0.00001 0.00001 1.12706 D37 3.03989 0.00000 0.00000 -0.00002 -0.00002 3.03987 D38 0.92572 0.00000 0.00000 0.00000 0.00000 0.92572 D39 -1.11975 0.00000 0.00000 0.00000 0.00000 -1.11975 D40 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D41 -2.89307 0.00000 0.00000 0.00008 0.00008 -2.89298 D42 2.89295 0.00000 0.00000 0.00004 0.00004 2.89298 D43 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D44 1.15235 0.00000 0.00000 -0.00001 -0.00001 1.15234 D45 2.98719 0.00000 0.00000 0.00005 0.00005 2.98724 D46 -0.58095 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D47 -1.73974 0.00000 0.00000 0.00004 0.00004 -1.73970 D48 0.09510 0.00000 0.00000 0.00010 0.00010 0.09520 D49 2.81015 0.00000 0.00000 0.00004 0.00004 2.81018 D50 -1.15230 0.00000 0.00000 -0.00004 -0.00004 -1.15234 D51 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D52 0.58100 0.00000 0.00000 -0.00004 -0.00004 0.58096 D53 1.73973 0.00000 0.00000 -0.00003 -0.00003 1.73970 D54 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D55 -2.81016 0.00000 0.00000 -0.00003 -0.00003 -2.81018 D56 1.21358 0.00000 0.00000 -0.00016 -0.00016 1.21342 D57 -2.96104 0.00000 0.00000 -0.00016 -0.00016 -2.96120 D58 -0.96137 0.00000 0.00000 -0.00016 -0.00016 -0.96153 D59 -0.55038 0.00000 0.00000 -0.00010 -0.00010 -0.55048 D60 1.55819 0.00000 0.00000 -0.00010 -0.00010 1.55809 D61 -2.72532 0.00000 0.00000 -0.00010 -0.00010 -2.72543 D62 3.00546 0.00000 0.00000 -0.00012 -0.00012 3.00534 D63 -1.16916 0.00000 0.00000 -0.00012 -0.00012 -1.16928 D64 0.83051 0.00000 0.00000 -0.00012 -0.00012 0.83039 D65 0.96168 0.00000 0.00000 -0.00015 -0.00015 0.96153 D66 2.96135 0.00000 0.00000 -0.00015 -0.00015 2.96120 D67 -1.21330 0.00000 0.00000 -0.00013 -0.00013 -1.21342 D68 2.72557 0.00000 0.00000 -0.00015 -0.00015 2.72542 D69 -1.55794 0.00000 0.00000 -0.00015 -0.00015 -1.55809 D70 0.55060 0.00000 0.00000 -0.00012 -0.00012 0.55048 D71 -0.83018 0.00000 0.00000 -0.00021 -0.00021 -0.83039 D72 1.16949 0.00000 0.00000 -0.00021 -0.00021 1.16928 D73 -3.00516 0.00000 0.00000 -0.00018 -0.00018 -3.00534 D74 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D75 -2.09749 0.00000 0.00000 0.00017 0.00017 -2.09732 D76 2.16715 0.00000 0.00000 0.00017 0.00017 2.16732 D77 -2.16751 0.00000 0.00000 0.00020 0.00020 -2.16732 D78 2.01834 0.00000 0.00000 0.00021 0.00021 2.01855 D79 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D80 2.09712 0.00000 0.00000 0.00020 0.00020 2.09732 D81 -0.00020 0.00000 0.00000 0.00021 0.00021 0.00000 D82 -2.01875 0.00000 0.00000 0.00020 0.00020 -2.01855 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001258 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-6.877956D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4205 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3929 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0936 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4205 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0814 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3834 -DE/DX = 0.0 ! ! R9 R(6,12) 2.301 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0814 -DE/DX = 0.0 ! ! R11 R(8,13) 2.3012 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0889 -DE/DX = 0.0 ! ! R18 R(12,21) 1.5146 -DE/DX = 0.0 ! ! R19 R(13,17) 1.0889 -DE/DX = 0.0 ! ! R20 R(13,18) 1.5146 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,8) 105.8347 -DE/DX = 0.0 ! ! A2 A(1,2,3) 109.5623 -DE/DX = 0.0 ! ! A3 A(1,2,4) 109.889 -DE/DX = 0.0 ! ! A4 A(1,2,5) 107.2917 -DE/DX = 0.0 ! ! A5 A(3,2,4) 110.5844 -DE/DX = 0.0 ! ! A6 A(3,2,5) 109.5606 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.8907 -DE/DX = 0.0 ! ! A8 A(2,5,6) 105.8335 -DE/DX = 0.0 ! ! A9 A(5,6,7) 116.4609 -DE/DX = 0.0 ! ! A10 A(5,6,8) 108.9503 -DE/DX = 0.0 ! ! A11 A(5,6,12) 102.2683 -DE/DX = 0.0 ! ! A12 A(7,6,8) 127.2466 -DE/DX = 0.0 ! ! A13 A(7,6,12) 88.5809 -DE/DX = 0.0 ! ! A14 A(8,6,12) 107.0521 -DE/DX = 0.0 ! ! A15 A(1,8,6) 108.9511 -DE/DX = 0.0 ! ! A16 A(1,8,9) 116.4622 -DE/DX = 0.0 ! ! A17 A(1,8,13) 102.2694 -DE/DX = 0.0 ! ! A18 A(6,8,9) 127.2508 -DE/DX = 0.0 ! ! A19 A(6,8,13) 107.048 -DE/DX = 0.0 ! ! A20 A(9,8,13) 88.5727 -DE/DX = 0.0 ! ! A21 A(11,10,13) 118.5414 -DE/DX = 0.0 ! ! A22 A(11,10,14) 119.762 -DE/DX = 0.0 ! ! A23 A(13,10,14) 120.1314 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.5412 -DE/DX = 0.0 ! ! A25 A(10,11,15) 119.7619 -DE/DX = 0.0 ! ! A26 A(12,11,15) 120.131 -DE/DX = 0.0 ! ! A27 A(6,12,11) 97.3207 -DE/DX = 0.0 ! ! A28 A(6,12,16) 99.4797 -DE/DX = 0.0 ! ! A29 A(6,12,21) 94.1879 -DE/DX = 0.0 ! ! A30 A(11,12,16) 119.0008 -DE/DX = 0.0 ! ! A31 A(11,12,21) 120.6689 -DE/DX = 0.0 ! ! A32 A(16,12,21) 115.9478 -DE/DX = 0.0 ! ! A33 A(8,13,10) 97.3164 -DE/DX = 0.0 ! ! A34 A(8,13,17) 99.4774 -DE/DX = 0.0 ! ! A35 A(8,13,18) 94.1905 -DE/DX = 0.0 ! ! A36 A(10,13,17) 119.0022 -DE/DX = 0.0 ! ! A37 A(10,13,18) 120.6676 -DE/DX = 0.0 ! ! A38 A(17,13,18) 115.9494 -DE/DX = 0.0 ! ! A39 A(13,18,19) 110.1658 -DE/DX = 0.0 ! ! A40 A(13,18,20) 108.0568 -DE/DX = 0.0 ! ! A41 A(13,18,21) 112.8259 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3239 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.9631 -DE/DX = 0.0 ! ! A44 A(20,18,21) 109.1834 -DE/DX = 0.0 ! ! A45 A(12,21,18) 112.8252 -DE/DX = 0.0 ! ! A46 A(12,21,22) 108.0587 -DE/DX = 0.0 ! ! A47 A(12,21,23) 110.1645 -DE/DX = 0.0 ! ! A48 A(18,21,22) 109.184 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.9631 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3236 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 136.1592 -DE/DX = 0.0 ! ! D2 D(8,1,2,4) -102.1492 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 17.2939 -DE/DX = 0.0 ! ! D4 D(2,1,8,6) -10.738 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 141.6139 -DE/DX = 0.0 ! ! D6 D(2,1,8,13) -123.8104 -DE/DX = 0.0 ! ! D7 D(1,2,5,6) -17.2936 -DE/DX = 0.0 ! ! D8 D(3,2,5,6) -136.1601 -DE/DX = 0.0 ! ! D9 D(4,2,5,6) 102.1483 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -141.6021 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 10.7374 -DE/DX = 0.0 ! ! D12 D(2,5,6,12) 123.8137 -DE/DX = 0.0 ! ! D13 D(5,6,8,1) 0.0001 -DE/DX = 0.0 ! ! D14 D(5,6,8,9) -148.5406 -DE/DX = 0.0 ! ! D15 D(5,6,8,13) 109.8958 -DE/DX = 0.0 ! ! D16 D(7,6,8,1) 148.528 -DE/DX = 0.0 ! ! D17 D(7,6,8,9) -0.0127 -DE/DX = 0.0 ! ! D18 D(7,6,8,13) -101.5763 -DE/DX = 0.0 ! ! D19 D(12,6,8,1) -109.8958 -DE/DX = 0.0 ! ! D20 D(12,6,8,9) 101.5635 -DE/DX = 0.0 ! ! D21 D(12,6,8,13) -0.0001 -DE/DX = 0.0 ! ! D22 D(5,6,12,11) -57.3818 -DE/DX = 0.0 ! ! D23 D(5,6,12,16) 63.7512 -DE/DX = 0.0 ! ! D24 D(5,6,12,21) -179.0536 -DE/DX = 0.0 ! ! D25 D(7,6,12,11) -174.1738 -DE/DX = 0.0 ! ! D26 D(7,6,12,16) -53.0408 -DE/DX = 0.0 ! ! D27 D(7,6,12,21) 64.1545 -DE/DX = 0.0 ! ! D28 D(8,6,12,11) 57.0946 -DE/DX = 0.0 ! ! D29 D(8,6,12,16) 178.2276 -DE/DX = 0.0 ! ! D30 D(8,6,12,21) -64.5772 -DE/DX = 0.0 ! ! D31 D(1,8,13,10) 57.3811 -DE/DX = 0.0 ! ! D32 D(1,8,13,17) -63.7515 -DE/DX = 0.0 ! ! D33 D(1,8,13,18) 179.0514 -DE/DX = 0.0 ! ! D34 D(6,8,13,10) -57.0951 -DE/DX = 0.0 ! ! D35 D(6,8,13,17) -178.2277 -DE/DX = 0.0 ! ! D36 D(6,8,13,18) 64.5751 -DE/DX = 0.0 ! ! D37 D(9,8,13,10) 174.1727 -DE/DX = 0.0 ! ! D38 D(9,8,13,17) 53.0401 -DE/DX = 0.0 ! ! D39 D(9,8,13,18) -64.157 -DE/DX = 0.0 ! ! D40 D(13,10,11,12) -0.0052 -DE/DX = 0.0 ! ! D41 D(13,10,11,15) -165.7604 -DE/DX = 0.0 ! ! D42 D(14,10,11,12) 165.7537 -DE/DX = 0.0 ! ! D43 D(14,10,11,15) -0.0016 -DE/DX = 0.0 ! ! D44 D(11,10,13,8) 66.025 -DE/DX = 0.0 ! ! D45 D(11,10,13,17) 171.1537 -DE/DX = 0.0 ! ! D46 D(11,10,13,18) -33.2858 -DE/DX = 0.0 ! ! D47 D(14,10,13,8) -99.6798 -DE/DX = 0.0 ! ! D48 D(14,10,13,17) 5.4489 -DE/DX = 0.0 ! ! D49 D(14,10,13,18) 161.0095 -DE/DX = 0.0 ! ! D50 D(10,11,12,6) -66.0219 -DE/DX = 0.0 ! ! D51 D(10,11,12,16) -171.1556 -DE/DX = 0.0 ! ! D52 D(10,11,12,21) 33.2887 -DE/DX = 0.0 ! ! D53 D(15,11,12,6) 99.6792 -DE/DX = 0.0 ! ! D54 D(15,11,12,16) -5.4544 -DE/DX = 0.0 ! ! D55 D(15,11,12,21) -161.0102 -DE/DX = 0.0 ! ! D56 D(6,12,21,18) 69.5332 -DE/DX = 0.0 ! ! D57 D(6,12,21,22) -169.6549 -DE/DX = 0.0 ! ! D58 D(6,12,21,23) -55.0822 -DE/DX = 0.0 ! ! D59 D(11,12,21,18) -31.5342 -DE/DX = 0.0 ! ! D60 D(11,12,21,22) 89.2778 -DE/DX = 0.0 ! ! D61 D(11,12,21,23) -156.1495 -DE/DX = 0.0 ! ! D62 D(16,12,21,18) 172.2001 -DE/DX = 0.0 ! ! D63 D(16,12,21,22) -66.9879 -DE/DX = 0.0 ! ! D64 D(16,12,21,23) 47.5848 -DE/DX = 0.0 ! ! D65 D(8,13,18,19) 55.1002 -DE/DX = 0.0 ! ! D66 D(8,13,18,20) 169.6728 -DE/DX = 0.0 ! ! D67 D(8,13,18,21) -69.5168 -DE/DX = 0.0 ! ! D68 D(10,13,18,19) 156.1638 -DE/DX = 0.0 ! ! D69 D(10,13,18,20) -89.2635 -DE/DX = 0.0 ! ! D70 D(10,13,18,21) 31.5469 -DE/DX = 0.0 ! ! D71 D(17,13,18,19) -47.5658 -DE/DX = 0.0 ! ! D72 D(17,13,18,20) 67.0069 -DE/DX = 0.0 ! ! D73 D(17,13,18,21) -172.1827 -DE/DX = 0.0 ! ! D74 D(13,18,21,12) -0.0094 -DE/DX = 0.0 ! ! D75 D(13,18,21,22) -120.1773 -DE/DX = 0.0 ! ! D76 D(13,18,21,23) 124.1684 -DE/DX = 0.0 ! ! D77 D(19,18,21,12) -124.1894 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 115.6426 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -0.0117 -DE/DX = 0.0 ! ! D80 D(20,18,21,12) 120.1563 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) -0.0117 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -115.666 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RB3LYP|6-31G(d)|C9H12O2|CT1515|12- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|O,1.7805107574,-1.1441097797,-0.0 944090475|C,2.57891177,-0.0001834321,0.1735624584|H,2.8776525258,-0.00 04293097,1.2255299683|H,3.4675051336,-0.0000854811,-0.4824759726|O,1.7 805946459,1.1439673533,-0.0938668856|C,0.7166604954,0.6918434769,-0.87 08653225|H,0.3887716821,1.3465532905,-1.6666546256|C,0.7166235084,-0.6 915559564,-0.8711855527|H,0.3885431594,-1.3459400392,-1.6671574997|C,- 0.7854666505,-0.7060102565,1.5290992276|C,-0.7853975237,0.70542876,1.5 293879779|C,-1.1078036228,1.366359515,0.3583679808|C,-1.1080400399,-1. 3664310254,0.3578504941|H,-0.3188018748,-1.2458247065,2.349198951|H,-0 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0000026,0.00000095|||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 10 minutes 10.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 12:15:07 2017.