Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 20080. 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 15-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxo le\irc_ts_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.63813 0.70394 1.44843 C 0.63817 -0.70401 1.4484 C 1.02845 -1.35669 0.28686 C 2.11888 -0.77124 -0.57837 C 2.11885 0.77132 -0.57832 C 1.02837 1.35668 0.2869 H 0.17633 1.24933 2.26618 H 0.17639 -1.24945 2.26613 H 0.87411 -2.43008 0.18476 H 3.09245 -1.13686 -0.18667 H 3.0924 1.13695 -0.18655 H 0.87401 2.43007 0.18486 H 2.05628 -1.15692 -1.61272 H 2.05629 1.15706 -1.61266 C -2.36613 -0.00002 0.32401 C -0.58465 -0.69966 -0.95998 C -0.58465 0.6997 -0.95994 H -2.19979 -0.00004 1.4092 H -0.2573 -1.41435 -1.69066 H -0.25734 1.41441 -1.69062 H -3.41169 -0.00002 -0.00848 O -1.71138 1.16425 -0.24797 O -1.71136 -1.16426 -0.24802 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 estimate D2E/DX2 ! ! R2 R(1,6) 1.3884 estimate D2E/DX2 ! ! R3 R(1,7) 1.086 estimate D2E/DX2 ! ! R4 R(2,3) 1.3883 estimate D2E/DX2 ! ! R5 R(2,8) 1.086 estimate D2E/DX2 ! ! R6 R(3,4) 1.5101 estimate D2E/DX2 ! ! R7 R(3,9) 1.0892 estimate D2E/DX2 ! ! R8 R(3,16) 2.1421 estimate D2E/DX2 ! ! R9 R(4,5) 1.5426 estimate D2E/DX2 ! ! R10 R(4,10) 1.1113 estimate D2E/DX2 ! ! R11 R(4,13) 1.1057 estimate D2E/DX2 ! ! R12 R(5,6) 1.5101 estimate D2E/DX2 ! ! R13 R(5,11) 1.1113 estimate D2E/DX2 ! ! R14 R(5,14) 1.1057 estimate D2E/DX2 ! ! R15 R(6,12) 1.0892 estimate D2E/DX2 ! ! R16 R(6,17) 2.142 estimate D2E/DX2 ! ! R17 R(15,18) 1.0979 estimate D2E/DX2 ! ! R18 R(15,21) 1.0972 estimate D2E/DX2 ! ! R19 R(15,22) 1.4531 estimate D2E/DX2 ! ! R20 R(15,23) 1.4531 estimate D2E/DX2 ! ! R21 R(16,17) 1.3994 estimate D2E/DX2 ! ! R22 R(16,19) 1.0732 estimate D2E/DX2 ! ! R23 R(16,23) 1.4115 estimate D2E/DX2 ! ! R24 R(17,20) 1.0732 estimate D2E/DX2 ! ! R25 R(17,22) 1.4115 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.0431 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.1472 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.8889 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.0434 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.147 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.8889 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0061 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.1239 estimate D2E/DX2 ! ! A9 A(2,3,16) 97.5324 estimate D2E/DX2 ! ! A10 A(4,3,9) 115.51 estimate D2E/DX2 ! ! A11 A(4,3,16) 95.2417 estimate D2E/DX2 ! ! A12 A(9,3,16) 98.1055 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.8092 estimate D2E/DX2 ! ! A14 A(3,4,10) 107.6439 estimate D2E/DX2 ! ! A15 A(3,4,13) 111.0932 estimate D2E/DX2 ! ! A16 A(5,4,10) 109.2086 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.4163 estimate D2E/DX2 ! ! A18 A(10,4,13) 105.3413 estimate D2E/DX2 ! ! A19 A(4,5,6) 112.809 estimate D2E/DX2 ! ! A20 A(4,5,11) 109.2086 estimate D2E/DX2 ! ! A21 A(4,5,14) 110.4164 estimate D2E/DX2 ! ! A22 A(6,5,11) 107.6437 estimate D2E/DX2 ! ! A23 A(6,5,14) 111.0933 estimate D2E/DX2 ! ! A24 A(11,5,14) 105.3414 estimate D2E/DX2 ! ! A25 A(1,6,5) 120.0051 estimate D2E/DX2 ! ! A26 A(1,6,12) 120.1234 estimate D2E/DX2 ! ! A27 A(1,6,17) 97.5341 estimate D2E/DX2 ! ! A28 A(5,6,12) 115.5097 estimate D2E/DX2 ! ! A29 A(5,6,17) 95.2436 estimate D2E/DX2 ! ! A30 A(12,6,17) 98.1061 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.3554 estimate D2E/DX2 ! ! A32 A(18,15,22) 108.714 estimate D2E/DX2 ! ! A33 A(18,15,23) 108.7136 estimate D2E/DX2 ! ! A34 A(21,15,22) 108.0664 estimate D2E/DX2 ! ! A35 A(21,15,23) 108.0663 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.4975 estimate D2E/DX2 ! ! A37 A(3,16,17) 107.8611 estimate D2E/DX2 ! ! A38 A(3,16,19) 87.8416 estimate D2E/DX2 ! ! A39 A(3,16,23) 101.9213 estimate D2E/DX2 ! ! A40 A(17,16,19) 131.7543 estimate D2E/DX2 ! ! A41 A(17,16,23) 109.2173 estimate D2E/DX2 ! ! A42 A(19,16,23) 111.5738 estimate D2E/DX2 ! ! A43 A(6,17,16) 107.8629 estimate D2E/DX2 ! ! A44 A(6,17,20) 87.8442 estimate D2E/DX2 ! ! A45 A(6,17,22) 101.9215 estimate D2E/DX2 ! ! A46 A(16,17,20) 131.7529 estimate D2E/DX2 ! ! A47 A(16,17,22) 109.2167 estimate D2E/DX2 ! ! A48 A(20,17,22) 111.5731 estimate D2E/DX2 ! ! A49 A(15,22,17) 107.1302 estimate D2E/DX2 ! ! A50 A(15,23,16) 107.1302 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0006 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.1177 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 169.1185 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0003 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -35.4314 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 169.0594 estimate D2E/DX2 ! ! D7 D(2,1,6,17) 65.1031 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 155.535 estimate D2E/DX2 ! ! D9 D(7,1,6,12) 0.0258 estimate D2E/DX2 ! ! D10 D(7,1,6,17) -103.9305 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 35.4295 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -169.0566 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -65.1019 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -155.5367 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.0227 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 103.9319 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -33.7126 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 86.838 estimate D2E/DX2 ! ! D19 D(2,3,4,13) -158.3115 estimate D2E/DX2 ! ! D20 D(9,3,4,5) 169.6918 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -69.7576 estimate D2E/DX2 ! ! D22 D(9,3,4,13) 45.0929 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 68.1163 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -171.3332 estimate D2E/DX2 ! ! D25 D(16,3,4,13) -56.4827 estimate D2E/DX2 ! ! D26 D(2,3,16,17) 57.258 estimate D2E/DX2 ! ! D27 D(2,3,16,19) -169.2691 estimate D2E/DX2 ! ! D28 D(2,3,16,23) -57.6697 estimate D2E/DX2 ! ! D29 D(4,3,16,17) -63.9866 estimate D2E/DX2 ! ! D30 D(4,3,16,19) 69.4862 estimate D2E/DX2 ! ! D31 D(4,3,16,23) -178.9144 estimate D2E/DX2 ! ! D32 D(9,3,16,17) 179.2756 estimate D2E/DX2 ! ! D33 D(9,3,16,19) -47.2515 estimate D2E/DX2 ! ! D34 D(9,3,16,23) 64.3479 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0024 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 119.6486 estimate D2E/DX2 ! ! D37 D(3,4,5,14) -124.9707 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -119.6536 estimate D2E/DX2 ! ! D39 D(10,4,5,11) -0.0026 estimate D2E/DX2 ! ! D40 D(10,4,5,14) 115.3781 estimate D2E/DX2 ! ! D41 D(13,4,5,6) 124.9658 estimate D2E/DX2 ! ! D42 D(13,4,5,11) -115.3832 estimate D2E/DX2 ! ! D43 D(13,4,5,14) -0.0025 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 33.7165 estimate D2E/DX2 ! ! D45 D(4,5,6,12) -169.6925 estimate D2E/DX2 ! ! D46 D(4,5,6,17) -68.1153 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -86.8338 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 69.7571 estimate D2E/DX2 ! ! D49 D(11,5,6,17) 171.3343 estimate D2E/DX2 ! ! D50 D(14,5,6,1) 158.3156 estimate D2E/DX2 ! ! D51 D(14,5,6,12) -45.0935 estimate D2E/DX2 ! ! D52 D(14,5,6,17) 56.4837 estimate D2E/DX2 ! ! D53 D(1,6,17,16) -57.257 estimate D2E/DX2 ! ! D54 D(1,6,17,20) 169.2701 estimate D2E/DX2 ! ! D55 D(1,6,17,22) 57.6709 estimate D2E/DX2 ! ! D56 D(5,6,17,16) 63.9874 estimate D2E/DX2 ! ! D57 D(5,6,17,20) -69.4855 estimate D2E/DX2 ! ! D58 D(5,6,17,22) 178.9153 estimate D2E/DX2 ! ! D59 D(12,6,17,16) -179.2747 estimate D2E/DX2 ! ! D60 D(12,6,17,20) 47.2524 estimate D2E/DX2 ! ! D61 D(12,6,17,22) -64.3468 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 108.229 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -124.648 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -8.7471 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -108.2301 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 124.6472 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 8.7462 estimate D2E/DX2 ! ! D68 D(3,16,17,6) -0.0006 estimate D2E/DX2 ! ! D69 D(3,16,17,20) 103.5731 estimate D2E/DX2 ! ! D70 D(3,16,17,22) -110.0101 estimate D2E/DX2 ! ! D71 D(19,16,17,6) -103.5694 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0043 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 146.4211 estimate D2E/DX2 ! ! D74 D(23,16,17,6) 110.008 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -146.4183 estimate D2E/DX2 ! ! D76 D(23,16,17,22) -0.0015 estimate D2E/DX2 ! ! D77 D(3,16,23,15) 108.3981 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -5.5282 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -159.1899 estimate D2E/DX2 ! ! D80 D(6,17,22,15) -108.3977 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 5.5306 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 159.1875 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638128 0.703935 1.448427 2 6 0 0.638166 -0.704009 1.448401 3 6 0 1.028454 -1.356695 0.286857 4 6 0 2.118877 -0.771244 -0.578369 5 6 0 2.118853 0.771318 -0.578323 6 6 0 1.028372 1.356682 0.286896 7 1 0 0.176331 1.249329 2.266178 8 1 0 0.176393 -1.249455 2.266132 9 1 0 0.874106 -2.430081 0.184755 10 1 0 3.092454 -1.136864 -0.186667 11 1 0 3.092401 1.136945 -0.186554 12 1 0 0.874005 2.430073 0.184857 13 1 0 2.056284 -1.156923 -1.612723 14 1 0 2.056293 1.157058 -1.612656 15 6 0 -2.366126 -0.000020 0.324014 16 6 0 -0.584654 -0.699660 -0.959978 17 6 0 -0.584649 0.699695 -0.959936 18 1 0 -2.199786 -0.000045 1.409197 19 1 0 -0.257304 -1.414346 -1.690660 20 1 0 -0.257340 1.414405 -1.690618 21 1 0 -3.411686 -0.000023 -0.008477 22 8 0 -1.711377 1.164249 -0.247973 23 8 0 -1.711356 -1.164259 -0.248021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407944 0.000000 3 C 2.397456 1.388347 0.000000 4 C 2.911473 2.510941 1.510096 0.000000 5 C 2.510937 2.911466 2.542822 1.542562 0.000000 6 C 1.388353 2.397457 2.713377 2.542824 1.510101 7 H 1.086015 2.167390 3.381595 3.993451 3.477509 8 H 2.167389 1.086015 2.157554 3.477516 3.993444 9 H 3.387419 2.152160 1.089222 2.209876 3.518613 10 H 3.476462 2.980661 2.129001 1.111288 2.177717 11 H 2.980624 3.476415 3.271427 2.177717 1.111288 12 H 2.152162 3.387423 3.791289 3.518615 2.209877 13 H 3.852869 3.403920 2.169043 1.105692 2.189066 14 H 3.403930 3.852885 3.314145 2.189067 1.105692 15 C 3.284113 3.284146 3.655834 4.639432 4.639419 16 C 3.043959 2.701036 2.142057 2.731269 3.101352 17 C 2.701002 3.043969 2.895744 3.101340 2.731242 18 H 2.924189 2.924222 3.677184 4.816224 4.816210 19 H 3.891373 3.340681 2.359464 2.701297 3.414754 20 H 3.340694 3.891407 3.639048 3.414757 2.701306 21 H 4.361092 4.361123 4.652163 5.613082 5.613070 22 O 2.934252 3.447960 3.761366 4.304200 3.864478 23 O 3.447921 2.934268 2.798157 3.864489 4.304191 6 7 8 9 10 6 C 0.000000 7 H 2.157558 0.000000 8 H 3.381596 2.498784 0.000000 9 H 3.791280 4.284538 2.492551 0.000000 10 H 3.271463 4.496014 3.812127 2.594500 0.000000 11 H 2.129003 3.812085 4.495962 4.216916 2.273809 12 H 1.089224 2.492549 4.284541 4.860154 4.216940 13 H 3.314116 4.936613 4.311388 2.499881 1.762863 14 H 2.169048 4.311395 4.936631 4.182800 2.892949 15 C 3.655767 3.434671 3.434722 4.052616 5.599045 16 C 2.895702 3.845223 3.359948 2.536287 3.782893 17 C 2.141975 3.359911 3.845242 3.637826 4.182341 18 H 3.677128 2.818028 2.818083 4.105258 5.643310 19 H 3.638995 4.789548 3.983903 2.414330 3.682373 20 H 2.359438 3.983912 4.789587 4.424620 4.471237 21 H 4.652097 4.428183 4.428232 4.930571 6.605149 22 O 2.798096 3.145097 3.963630 4.448728 5.326882 23 O 3.761302 3.963580 3.145126 2.911050 4.804280 11 12 13 14 15 11 H 0.000000 12 H 2.594496 0.000000 13 H 2.892979 4.182776 0.000000 14 H 1.762864 2.499885 2.313981 0.000000 15 C 5.599008 4.052551 4.964583 4.964606 0.000000 16 C 4.182348 3.637796 2.758572 3.293629 2.304729 17 C 3.782857 2.536224 3.293583 2.758586 2.304732 18 H 5.643262 4.105201 5.346447 5.346465 1.097858 19 H 4.471235 4.424588 2.329169 3.459904 3.241352 20 H 3.682385 2.414318 3.459863 2.329207 3.241345 21 H 6.605116 4.930506 5.814699 5.814725 1.097154 22 O 4.804248 2.910988 4.630945 4.007212 1.453061 23 O 5.326856 4.448674 4.007191 4.630974 1.453066 16 17 18 19 20 16 C 0.000000 17 C 1.399355 0.000000 18 H 2.951458 2.951456 0.000000 19 H 1.073234 2.260593 3.922065 0.000000 20 H 2.260584 1.073237 3.922068 2.828751 0.000000 21 H 3.063814 3.063824 1.865074 3.844499 3.844490 22 O 2.291422 1.411459 2.083347 3.293148 2.063499 23 O 1.411450 2.291422 2.083346 2.063497 3.293138 21 22 23 21 H 0.000000 22 O 2.074594 0.000000 23 O 2.074596 2.328508 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600289 0.703935 1.452540 2 6 0 0.600327 -0.704009 1.452514 3 6 0 0.990615 -1.356695 0.290970 4 6 0 2.081038 -0.771244 -0.574256 5 6 0 2.081014 0.771318 -0.574210 6 6 0 0.990533 1.356682 0.291009 7 1 0 0.138492 1.249329 2.270291 8 1 0 0.138554 -1.249455 2.270245 9 1 0 0.836267 -2.430081 0.188868 10 1 0 3.054615 -1.136864 -0.182554 11 1 0 3.054562 1.136945 -0.182441 12 1 0 0.836166 2.430073 0.188970 13 1 0 2.018445 -1.156923 -1.608610 14 1 0 2.018454 1.157058 -1.608543 15 6 0 -2.403965 -0.000020 0.328127 16 6 0 -0.622493 -0.699660 -0.955865 17 6 0 -0.622488 0.699695 -0.955823 18 1 0 -2.237625 -0.000045 1.413310 19 1 0 -0.295143 -1.414346 -1.686547 20 1 0 -0.295179 1.414405 -1.686505 21 1 0 -3.449525 -0.000023 -0.004364 22 8 0 -1.749216 1.164249 -0.243860 23 8 0 -1.749195 -1.164259 -0.243908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533480 1.0814458 0.9942999 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134381452426 1.330244260764 2.744902520516 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134381452426 1.330244260764 2.744902520516 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134381452426 1.330244260764 2.744902520516 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134381452426 1.330244260764 2.744902520516 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.134453286972 -1.330384309674 2.744853387637 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.134453286972 -1.330384309674 2.744853387637 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.134453286972 -1.330384309674 2.744853387637 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.134453286972 -1.330384309674 2.744853387637 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.871990731491 -2.563782093526 0.549853336340 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.871990731491 -2.563782093526 0.549853336340 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.871990731491 -2.563782093526 0.549853336340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.871990731491 -2.563782093526 0.549853336340 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.932591560115 -1.457440019977 -1.085186846712 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.932591560115 -1.457440019977 -1.085186846712 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.932591560115 -1.457440019977 -1.085186846712 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.932591560115 -1.457440019977 -1.085186846712 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.932546179349 1.457579703019 -1.085099919310 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.932546179349 1.457579703019 -1.085099919310 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.932546179349 1.457579703019 -1.085099919310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.932546179349 1.457579703019 -1.085099919310 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.871835725860 2.563757331743 0.549927035660 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.871835725860 2.563757331743 0.549927035660 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.871835725860 2.563757331743 0.549927035660 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.871835725860 2.563757331743 0.549927035660 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.261711583772 2.360889547099 4.290227955410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.261711583772 2.360889547099 4.290227955410 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.261828791078 -2.361127878136 4.290141028008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.261828791078 -2.361127878136 4.290141028008 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.580315301356 -4.592187671135 0.356908518721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.580315301356 -4.592187671135 0.356908518721 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.772385465871 -2.148361671428 -0.344977341008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.772385465871 -2.148361671428 -0.344977341008 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 5.772285270088 2.148514617062 -0.344763801955 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 5.772285270088 2.148514617062 -0.344763801955 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.580124352881 4.592172352512 0.357101270786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.580124352881 4.592172352512 0.357101270786 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.814307939115 -2.186267706291 -3.039832631166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.814307939115 -2.186267706291 -3.039832631166 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.814324905640 2.186522660410 -3.039706019516 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.814324905640 2.186522660410 -3.039706019516 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.542835828724 -0.000037952355 0.620069890260 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.542835828724 -0.000037952355 0.620069890260 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.542835828724 -0.000037952355 0.620069890260 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.542835828724 -0.000037952355 0.620069890260 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.176341622920 -1.322165912394 -1.806323346556 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.176341622920 -1.322165912394 -1.806323346556 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.176341622920 -1.322165912394 -1.806323346556 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.176341622920 -1.322165912394 -1.806323346556 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.176332199090 1.322231800290 -1.806243978058 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.176332199090 1.322231800290 -1.806243978058 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.176332199090 1.322231800290 -1.806243978058 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.176332199090 1.322231800290 -1.806243978058 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.228498783779 -0.000085192560 2.670768564323 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.228498783779 -0.000085192560 2.670768564323 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.557739760654 -2.672726717600 -3.187112216785 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.557739760654 -2.672726717600 -3.187112216785 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.557807840928 2.672837970526 -3.187032848288 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.557807840928 2.672837970526 -3.187032848288 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.518657884224 -0.000043640063 -0.008247041389 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.518657884224 -0.000043640063 -0.008247041389 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.305539553577 2.200111614258 -0.460828891311 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.305539553577 2.200111614258 -0.460828891311 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.305539553577 2.200111614258 -0.460828891311 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.305539553577 2.200111614258 -0.460828891311 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.305499828061 -2.200130803975 -0.460919598165 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.305499828061 -2.200130803975 -0.460919598165 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.305499828061 -2.200130803975 -0.460919598165 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.305499828061 -2.200130803975 -0.460919598165 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6052229583 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) = -500.485115206 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01911 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06449 1.08626 1.12203 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22466 1.23176 1.24549 1.29743 Alpha virt. eigenvalues -- 1.34489 1.37464 1.43126 1.44011 1.46359 Alpha virt. eigenvalues -- 1.47632 1.48044 1.54389 1.58076 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65743 1.71052 1.72673 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85416 1.86718 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97110 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01700 2.02782 2.02907 2.07053 2.09494 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17239 2.19875 2.24160 Alpha virt. eigenvalues -- 2.24888 2.28816 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41055 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51504 2.54841 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85338 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13300 4.01601 4.11848 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28717 4.38999 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00002 0.00001 -0.00006 -0.00014 0.00016 2 2S -0.00008 0.00002 -0.00013 -0.00024 0.00048 3 2PX 0.00004 -0.00004 0.00009 0.00004 0.00000 4 2PY -0.00001 0.00002 0.00002 0.00005 0.00004 5 2PZ 0.00002 -0.00003 -0.00001 0.00016 -0.00016 6 3S 0.00089 -0.00023 0.00131 -0.00004 -0.00142 7 3PX -0.00006 0.00002 -0.00006 -0.00006 0.00032 8 3PY -0.00027 0.00009 0.00025 -0.00031 0.00161 9 3PZ -0.00028 0.00011 -0.00036 -0.00015 -0.00004 10 4XX -0.00006 0.00004 -0.00011 -0.00013 0.00018 11 4YY -0.00004 0.00004 -0.00006 -0.00013 0.00015 12 4ZZ -0.00003 0.00002 -0.00004 -0.00011 0.00011 13 4XY 0.00002 0.00000 -0.00002 0.00006 -0.00008 14 4XZ -0.00001 0.00002 -0.00002 0.00006 -0.00005 15 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 16 2 C 1S 0.00003 0.00000 -0.00006 -0.00014 -0.00016 17 2S 0.00008 -0.00003 -0.00013 -0.00024 -0.00048 18 2PX -0.00006 -0.00001 0.00009 0.00004 0.00000 19 2PY -0.00002 -0.00002 -0.00002 -0.00005 0.00004 20 2PZ -0.00003 -0.00001 -0.00001 0.00016 0.00016 21 3S -0.00087 0.00031 0.00131 -0.00004 0.00142 22 3PX 0.00006 -0.00002 -0.00006 -0.00006 -0.00032 23 3PY -0.00027 0.00007 -0.00025 0.00031 0.00161 24 3PZ 0.00029 -0.00007 -0.00036 -0.00015 0.00004 25 4XX 0.00008 0.00000 -0.00011 -0.00013 -0.00018 26 4YY 0.00006 0.00001 -0.00006 -0.00013 -0.00015 27 4ZZ 0.00004 0.00000 -0.00004 -0.00011 -0.00011 28 4XY 0.00001 -0.00001 0.00002 -0.00006 -0.00008 29 4XZ 0.00002 0.00001 -0.00002 0.00006 0.00005 30 4YZ 0.00001 0.00000 0.00001 0.00004 -0.00003 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 32 2S -0.00010 -0.00003 0.00017 -0.00048 -0.00101 33 2PX -0.00006 -0.00004 -0.00002 0.00004 -0.00003 34 2PY 0.00001 -0.00001 0.00004 -0.00005 -0.00009 35 2PZ 0.00002 0.00001 0.00000 -0.00004 -0.00014 36 3S 0.00094 0.00015 -0.00123 0.00201 0.00438 37 3PX 0.00018 0.00019 0.00029 -0.00110 -0.00154 38 3PY 0.00037 0.00001 -0.00060 0.00031 0.00116 39 3PZ -0.00025 -0.00023 -0.00042 -0.00013 0.00011 40 4XX 0.00004 0.00001 0.00004 -0.00004 -0.00007 41 4YY 0.00001 0.00000 0.00004 -0.00019 -0.00026 42 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 43 4XY 0.00001 0.00002 0.00004 -0.00010 -0.00017 44 4XZ -0.00001 0.00000 0.00003 0.00010 0.00014 45 4YZ -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 46 4 C 1S 0.00003 0.00001 -0.00002 -0.00007 -0.00004 47 2S 0.00013 0.00004 -0.00005 -0.00012 -0.00011 48 2PX -0.00001 0.00000 0.00001 0.00014 0.00013 49 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 50 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 51 3S -0.00098 -0.00021 0.00014 0.00028 -0.00031 52 3PX 0.00051 0.00008 -0.00023 -0.00036 -0.00039 53 3PY -0.00010 0.00011 0.00017 -0.00004 -0.00019 54 3PZ -0.00011 -0.00005 0.00008 -0.00035 -0.00053 55 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 56 4YY 0.00002 0.00002 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00002 0.00001 -0.00001 -0.00003 -0.00003 58 4XY 0.00000 -0.00001 -0.00001 0.00003 -0.00001 59 4XZ 0.00002 0.00001 -0.00002 0.00002 0.00001 60 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 61 5 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00004 62 2S -0.00009 0.00011 -0.00005 -0.00012 0.00011 63 2PX 0.00001 0.00000 0.00001 0.00014 -0.00013 64 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 65 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 66 3S 0.00070 -0.00072 0.00014 0.00028 0.00031 67 3PX -0.00037 0.00035 -0.00023 -0.00036 0.00039 68 3PY -0.00015 -0.00004 -0.00017 0.00004 -0.00019 69 3PZ 0.00007 -0.00010 0.00008 -0.00035 0.00053 70 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 71 4YY -0.00001 0.00003 -0.00003 -0.00006 0.00005 72 4ZZ -0.00001 0.00002 -0.00001 -0.00003 0.00003 73 4XY 0.00000 0.00001 0.00001 -0.00003 -0.00001 74 4XZ -0.00001 0.00002 -0.00002 0.00002 -0.00001 75 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 76 6 C 1S 0.00001 -0.00001 0.00005 -0.00007 0.00019 77 2S 0.00007 -0.00008 0.00017 -0.00048 0.00101 78 2PX 0.00003 -0.00006 -0.00002 0.00004 0.00003 79 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 80 2PZ -0.00001 0.00002 0.00000 -0.00005 0.00014 81 3S -0.00069 0.00065 -0.00123 0.00201 -0.00438 82 3PX -0.00005 0.00026 0.00029 -0.00111 0.00154 83 3PY 0.00030 -0.00021 0.00060 -0.00031 0.00116 84 3PZ 0.00008 -0.00033 -0.00042 -0.00013 -0.00011 85 4XX -0.00003 0.00003 0.00004 -0.00004 0.00007 86 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 87 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 88 4XY 0.00000 -0.00002 -0.00004 0.00010 -0.00017 89 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 90 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 91 7 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 92 2S 0.00003 -0.00002 -0.00023 -0.00002 -0.00006 93 8 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 94 2S -0.00003 0.00000 -0.00023 -0.00002 0.00006 95 9 H 1S 0.00001 0.00001 0.00001 -0.00010 -0.00014 96 2S 0.00004 -0.00001 -0.00016 -0.00016 -0.00019 97 10 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 98 2S -0.00010 0.00000 0.00008 0.00039 0.00043 99 11 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 100 2S 0.00008 -0.00006 0.00008 0.00039 -0.00043 101 12 H 1S -0.00001 0.00002 0.00001 -0.00010 0.00014 102 2S -0.00004 0.00002 -0.00016 -0.00016 0.00019 103 13 H 1S 0.00007 0.00002 -0.00002 -0.00005 -0.00005 104 2S -0.00003 0.00000 0.00006 -0.00037 -0.00027 105 14 H 1S -0.00005 0.00005 -0.00002 -0.00005 0.00005 106 2S 0.00002 -0.00002 0.00006 -0.00037 0.00027 107 15 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 108 2S 0.00008 0.00026 0.04856 -0.00063 0.00000 109 2PX 0.00005 0.00017 0.00075 0.00005 0.00000 110 2PY -0.00038 0.00012 0.00000 0.00000 0.00012 111 2PZ -0.00005 -0.00017 -0.00055 -0.00008 0.00000 112 3S -0.00080 -0.00261 -0.01419 0.00283 0.00000 113 3PX -0.00017 -0.00055 -0.00099 0.00136 0.00000 114 3PY 0.00103 -0.00032 0.00000 0.00000 0.00018 115 3PZ 0.00017 0.00056 0.00022 -0.00067 0.00000 116 4XX 0.00004 0.00013 -0.00869 0.00008 0.00000 117 4YY 0.00013 0.00041 -0.00878 -0.00001 0.00000 118 4ZZ 0.00003 0.00011 -0.00871 -0.00005 0.00000 119 4XY -0.00016 0.00005 0.00000 0.00000 0.00000 120 4XZ -0.00003 -0.00010 0.00003 -0.00022 0.00000 121 4YZ 0.00017 -0.00005 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 0.00000 -0.00015 0.70183 0.70269 123 2S 0.00018 0.00018 -0.00042 0.03469 0.03583 124 2PX -0.00026 -0.00009 -0.00001 -0.00032 -0.00027 125 2PY -0.00013 -0.00009 -0.00014 -0.00022 0.00013 126 2PZ 0.00016 0.00005 0.00000 0.00053 0.00063 127 3S -0.00192 -0.00085 0.00097 -0.00805 -0.02102 128 3PX 0.00120 0.00012 -0.00072 -0.00015 0.00040 129 3PY 0.00064 0.00037 0.00052 0.00078 -0.00507 130 3PZ -0.00082 -0.00001 0.00075 -0.00103 -0.00366 131 4XX 0.00014 0.00003 0.00007 -0.00633 -0.00606 132 4YY 0.00013 -0.00005 -0.00004 -0.00637 -0.00573 133 4ZZ 0.00006 0.00000 -0.00006 -0.00633 -0.00601 134 4XY 0.00007 0.00006 -0.00004 0.00007 -0.00005 135 4XZ -0.00007 -0.00002 -0.00015 -0.00017 -0.00015 136 4YZ -0.00005 -0.00006 -0.00001 0.00011 0.00003 137 17 C 1S -0.00001 0.00000 -0.00015 0.70233 -0.70219 138 2S -0.00005 0.00025 -0.00042 0.03471 -0.03580 139 2PX 0.00017 -0.00022 -0.00001 -0.00032 0.00027 140 2PY -0.00005 0.00015 0.00014 0.00022 0.00013 141 2PZ -0.00011 0.00014 0.00000 0.00053 -0.00063 142 3S 0.00111 -0.00178 0.00097 -0.00807 0.02101 143 3PX -0.00093 0.00078 -0.00072 -0.00015 -0.00040 144 3PY 0.00032 -0.00066 -0.00052 -0.00078 -0.00507 145 3PZ 0.00068 -0.00047 0.00075 -0.00104 0.00366 146 4XX -0.00010 0.00010 0.00007 -0.00634 0.00605 147 4YY -0.00014 0.00003 -0.00004 -0.00637 0.00572 148 4ZZ -0.00005 0.00003 -0.00006 -0.00633 0.00600 149 4XY 0.00003 -0.00009 0.00004 -0.00007 -0.00005 150 4XZ 0.00005 -0.00006 -0.00015 -0.00017 0.00015 151 4YZ -0.00001 0.00007 0.00001 -0.00011 0.00003 152 18 H 1S 0.00004 0.00014 -0.00007 -0.00013 0.00000 153 2S 0.00001 0.00003 0.00284 -0.00028 0.00000 154 19 H 1S 0.00006 0.00010 0.00006 -0.00022 -0.00011 155 2S 0.00002 0.00015 0.00034 0.00161 0.00052 156 20 H 1S 0.00001 0.00012 0.00006 -0.00022 0.00011 157 2S 0.00006 0.00014 0.00034 0.00161 -0.00052 158 21 H 1S 0.00005 0.00016 -0.00019 -0.00008 0.00000 159 2S 0.00002 0.00008 0.00242 0.00011 0.00000 160 22 O 1S -0.46437 0.87741 -0.00008 -0.00004 0.00015 161 2S -0.01198 0.02277 -0.00008 0.00002 0.00046 162 2PX -0.00012 0.00021 0.00008 -0.00008 0.00005 163 2PY 0.00041 -0.00075 0.00000 -0.00003 -0.00004 164 2PZ 0.00006 -0.00007 -0.00006 0.00007 -0.00001 165 3S -0.00622 0.01144 0.00171 0.00047 -0.00429 166 3PX -0.00027 0.00029 -0.00059 0.00046 -0.00080 167 3PY 0.00009 -0.00039 0.00011 0.00059 0.00050 168 3PZ 0.00008 -0.00012 0.00043 -0.00024 0.00001 169 4XX 0.00385 -0.00723 -0.00019 -0.00020 0.00042 170 4YY 0.00384 -0.00732 -0.00051 -0.00005 0.00042 171 4ZZ 0.00385 -0.00722 -0.00007 -0.00008 0.00036 172 4XY 0.00001 0.00000 -0.00017 0.00008 -0.00015 173 4XZ 0.00000 0.00004 0.00017 0.00028 -0.00034 174 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 175 23 O 1S 0.87741 0.46438 -0.00008 -0.00004 -0.00015 176 2S 0.02271 0.01209 -0.00008 0.00002 -0.00046 177 2PX 0.00022 0.00011 0.00008 -0.00008 -0.00005 178 2PY 0.00076 0.00039 0.00000 0.00003 -0.00004 179 2PZ -0.00009 -0.00003 -0.00006 0.00007 0.00001 180 3S 0.01158 0.00596 0.00171 0.00046 0.00429 181 3PX 0.00038 0.00009 -0.00059 0.00046 0.00080 182 3PY 0.00029 0.00027 -0.00011 -0.00060 0.00050 183 3PZ -0.00014 -0.00006 0.00043 -0.00024 -0.00001 184 4XX -0.00725 -0.00381 -0.00019 -0.00020 -0.00042 185 4YY -0.00729 -0.00390 -0.00051 -0.00005 -0.00042 186 4ZZ -0.00725 -0.00381 -0.00007 -0.00008 -0.00036 187 4XY 0.00001 0.00000 0.00017 -0.00008 -0.00015 188 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 189 4YZ -0.00001 0.00000 -0.00018 0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.01105 -0.00923 -0.00548 -0.00333 0.70086 2 2S 0.00009 -0.00018 -0.00029 -0.00030 0.03497 3 2PX -0.00012 0.00008 -0.00003 -0.00001 -0.00016 4 2PY -0.00005 0.00013 0.00010 -0.00001 0.00011 5 2PZ 0.00016 0.00002 0.00002 0.00013 -0.00030 6 3S 0.00462 -0.00941 -0.00103 -0.00291 -0.00826 7 3PX 0.00082 -0.00229 -0.00009 -0.00078 0.00012 8 3PY 0.00051 0.00022 -0.00019 0.00032 -0.00068 9 3PZ -0.00222 0.00515 0.00028 0.00118 0.00128 10 4XX -0.00025 0.00013 0.00003 -0.00002 -0.00661 11 4YY -0.00020 0.00022 0.00006 0.00000 -0.00669 12 4ZZ -0.00025 0.00015 0.00006 0.00001 -0.00653 13 4XY -0.00007 0.00007 0.00001 -0.00003 -0.00001 14 4XZ 0.00000 0.00000 -0.00005 -0.00003 -0.00012 15 4YZ 0.00012 -0.00008 -0.00013 -0.00004 0.00001 16 2 C 1S 0.00841 0.01167 -0.00551 0.00334 0.70285 17 2S 0.00004 0.00020 -0.00029 0.00030 0.03507 18 2PX -0.00009 -0.00010 -0.00003 0.00001 -0.00016 19 2PY 0.00002 0.00014 -0.00010 -0.00001 -0.00011 20 2PZ 0.00016 0.00002 0.00002 -0.00013 -0.00030 21 3S 0.00214 0.01026 -0.00105 0.00291 -0.00831 22 3PX 0.00023 0.00242 -0.00010 0.00078 0.00012 23 3PY -0.00055 0.00009 0.00019 0.00032 0.00067 24 3PZ -0.00088 -0.00554 0.00030 -0.00118 0.00128 25 4XX -0.00021 -0.00018 0.00003 0.00002 -0.00663 26 4YY -0.00014 -0.00026 0.00006 0.00000 -0.00670 27 4ZZ -0.00020 -0.00021 0.00006 -0.00001 -0.00655 28 4XY 0.00005 0.00009 -0.00001 -0.00003 0.00001 29 4XZ 0.00000 0.00000 -0.00005 0.00003 -0.00012 30 4YZ -0.00010 -0.00011 0.00013 -0.00004 -0.00001 31 3 C 1S 0.53189 0.74618 -0.32801 0.19765 -0.01148 32 2S 0.02653 0.03904 -0.01665 0.01064 -0.00077 33 2PX -0.00010 -0.00011 -0.00005 -0.00009 0.00002 34 2PY 0.00003 0.00056 -0.00015 0.00022 -0.00007 35 2PZ -0.00002 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0.00004 0.00006 0.00001 76 6 C 1S 0.70088 -0.59153 -0.32625 -0.19686 -0.01144 77 2S 0.03541 -0.03127 -0.01656 -0.01060 -0.00076 78 2PX -0.00012 0.00008 -0.00005 0.00009 0.00002 79 2PY -0.00017 0.00054 0.00014 0.00022 0.00007 80 2PZ -0.00008 0.00022 0.00011 0.00002 -0.00022 81 3S -0.01344 0.02083 0.00845 0.01138 0.00263 82 3PX 0.00102 -0.00049 0.00099 0.00133 -0.00056 83 3PY 0.00173 -0.00657 -0.00105 -0.00373 -0.00058 84 3PZ -0.00048 0.00070 -0.00118 -0.00097 0.00140 85 4XX -0.00648 0.00506 0.00280 0.00147 0.00003 86 4YY -0.00614 0.00487 0.00281 0.00147 0.00010 87 4ZZ -0.00629 0.00492 0.00274 0.00149 -0.00009 88 4XY -0.00003 0.00005 0.00005 0.00005 0.00000 89 4XZ -0.00010 -0.00002 0.00014 0.00009 0.00004 90 4YZ -0.00012 0.00005 0.00000 -0.00005 0.00003 91 7 H 1S -0.00009 -0.00006 0.00005 -0.00002 -0.00027 92 2S 0.00046 -0.00102 0.00009 -0.00016 0.00134 93 8 H 1S -0.00010 0.00004 0.00005 0.00002 -0.00027 94 2S 0.00019 0.00111 0.00009 0.00016 0.00134 95 9 H 1S -0.00009 -0.00015 -0.00006 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0.00014 0.00006 155 2S -0.00051 0.00001 -0.00031 0.00101 0.00039 156 20 H 1S -0.00017 0.00025 0.00003 -0.00014 0.00006 157 2S -0.00049 -0.00014 -0.00031 -0.00101 0.00039 158 21 H 1S -0.00004 0.00000 0.00001 0.00000 0.00008 159 2S -0.00028 -0.00003 0.00011 0.00000 0.00064 160 22 O 1S 0.00001 -0.00007 -0.00005 -0.00009 0.00006 161 2S 0.00007 -0.00036 -0.00023 -0.00044 0.00033 162 2PX 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 163 2PY -0.00001 0.00001 0.00001 0.00001 -0.00004 164 2PZ -0.00003 0.00000 0.00003 0.00002 -0.00003 165 3S -0.00059 0.00245 0.00125 0.00287 -0.00198 166 3PX -0.00039 0.00107 0.00046 0.00097 -0.00018 167 3PY -0.00004 -0.00041 -0.00014 -0.00039 0.00073 168 3PZ 0.00024 -0.00017 -0.00031 -0.00038 -0.00007 169 4XX -0.00001 -0.00005 -0.00009 -0.00014 0.00019 170 4YY 0.00002 -0.00018 -0.00012 -0.00026 0.00003 171 4ZZ 0.00007 -0.00022 -0.00016 -0.00026 0.00019 172 4XY 0.00000 -0.00005 -0.00004 -0.00007 0.00004 173 4XZ 0.00002 -0.00002 -0.00004 -0.00003 0.00003 174 4YZ 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0.002269 20 H 0.000170 0.001386 0.002269 0.000142 -0.002550 -0.034844 21 H 0.000462 0.000462 -0.000134 0.000005 0.000005 -0.000134 22 O 0.003096 0.002954 -0.000166 0.000257 0.000866 -0.032978 23 O 0.002955 0.003096 -0.032974 0.000865 0.000257 -0.000166 7 8 9 10 11 12 1 C 0.368952 -0.050671 0.006847 0.002366 -0.006290 -0.036893 2 C -0.050670 0.368951 -0.036893 -0.006290 0.002366 0.006847 3 C 0.005937 -0.050518 0.361981 -0.033027 0.002072 0.000278 4 C -0.000131 0.005176 -0.051168 0.363287 -0.035438 0.005493 5 C 0.005176 -0.000131 0.005494 -0.035439 0.363286 -0.051167 6 C -0.050518 0.005937 0.000278 0.002073 -0.033025 0.361981 7 H 0.612710 -0.007235 -0.000140 0.000005 -0.000024 -0.007364 8 H -0.007235 0.612712 -0.007364 -0.000024 0.000005 -0.000140 9 H -0.000140 -0.007364 0.607345 -0.000898 -0.000119 -0.000004 10 H 0.000005 -0.000024 -0.000898 0.608938 -0.011027 -0.000119 11 H -0.000024 0.000005 -0.000119 -0.011027 0.608935 -0.000898 12 H -0.007364 -0.000140 -0.000004 -0.000119 -0.000898 0.607345 13 H 0.000015 -0.000175 -0.001365 -0.042683 0.004905 -0.000179 14 H -0.000175 0.000015 -0.000179 0.004905 -0.042682 -0.001365 15 C -0.000235 -0.000235 -0.000118 0.000001 0.000001 -0.000118 16 C 0.000524 0.000658 -0.014491 0.002910 0.000493 0.001638 17 C 0.000657 0.000524 0.001638 0.000493 0.002911 -0.014493 18 H 0.001128 0.001128 -0.000006 0.000002 0.000002 -0.000006 19 H 0.000013 -0.000176 -0.000545 -0.000344 0.000025 -0.000062 20 H -0.000176 0.000013 -0.000062 0.000025 -0.000344 -0.000545 21 H -0.000005 -0.000005 0.000001 0.000000 0.000000 0.000001 22 O 0.000094 -0.000046 -0.000020 -0.000001 -0.000042 0.001670 23 O -0.000046 0.000094 0.001669 -0.000042 -0.000001 -0.000020 13 14 15 16 17 18 1 C 0.000771 0.004050 -0.000108 -0.036081 -0.021706 -0.000764 2 C 0.004050 0.000771 -0.000109 -0.021700 -0.036076 -0.000763 3 C -0.039163 0.002020 0.000364 0.159097 -0.012645 0.001403 4 C 0.359015 -0.030678 -0.000034 -0.025143 -0.012983 -0.000039 5 C -0.030677 0.359015 -0.000034 -0.012984 -0.025150 -0.000039 6 C 0.002019 -0.039162 0.000364 -0.012647 0.159107 0.001403 7 H 0.000015 -0.000175 -0.000235 0.000524 0.000657 0.001128 8 H -0.000175 0.000015 -0.000235 0.000658 0.000524 0.001128 9 H -0.001365 -0.000179 -0.000118 -0.014491 0.001638 -0.000006 10 H -0.042683 0.004905 0.000001 0.002910 0.000493 0.000002 11 H 0.004905 -0.042682 0.000001 0.000493 0.002911 0.000002 12 H -0.000179 -0.001365 -0.000118 0.001638 -0.014493 -0.000006 13 H 0.627276 -0.012257 -0.000011 -0.006430 0.000641 -0.000003 14 H -0.012257 0.627274 -0.000011 0.000641 -0.006429 -0.000003 15 C -0.000011 -0.000011 4.669254 -0.053338 -0.053339 0.361531 16 C -0.006430 0.000641 -0.053338 4.932008 0.471491 0.003750 17 C 0.000641 -0.006429 -0.053339 0.471491 4.932020 0.003749 18 H -0.000003 -0.000003 0.361531 0.003750 0.003749 0.626089 19 H 0.008631 -0.000586 0.005552 0.367983 -0.040674 -0.000345 20 H -0.000586 0.008630 0.005552 -0.040673 0.367982 -0.000345 21 H 0.000000 0.000000 0.355661 0.004158 0.004158 -0.059681 22 O -0.000005 0.000187 0.250641 -0.036304 0.226594 -0.044659 23 O 0.000187 -0.000005 0.250637 0.226597 -0.036305 -0.044659 19 20 21 22 23 1 C 0.001386 0.000170 0.000462 0.003096 0.002955 2 C 0.000169 0.001386 0.000462 0.002954 0.003096 3 C -0.034840 0.002269 -0.000134 -0.000166 -0.032974 4 C -0.002550 0.000142 0.000005 0.000257 0.000865 5 C 0.000142 -0.002550 0.000005 0.000866 0.000257 6 C 0.002269 -0.034844 -0.000134 -0.032978 -0.000166 7 H 0.000013 -0.000176 -0.000005 0.000094 -0.000046 8 H -0.000176 0.000013 -0.000005 -0.000046 0.000094 9 H -0.000545 -0.000062 0.000001 -0.000020 0.001669 10 H -0.000344 0.000025 0.000000 -0.000001 -0.000042 11 H 0.000025 -0.000344 0.000000 -0.000042 -0.000001 12 H -0.000062 -0.000545 0.000001 0.001670 -0.000020 13 H 0.008631 -0.000586 0.000000 -0.000005 0.000187 14 H -0.000586 0.008630 0.000000 0.000187 -0.000005 15 C 0.005552 0.005552 0.355661 0.250641 0.250637 16 C 0.367983 -0.040673 0.004158 -0.036304 0.226597 17 C -0.040674 0.367982 0.004158 0.226594 -0.036305 18 H -0.000345 -0.000345 -0.059681 -0.044659 -0.044659 19 H 0.562667 -0.001619 0.000066 0.002058 -0.034809 20 H -0.001619 0.562671 0.000066 -0.034809 0.002058 21 H 0.000066 0.000066 0.620093 -0.037545 -0.037544 22 O 0.002058 -0.034809 -0.037545 8.234608 -0.040874 23 O -0.034809 0.002058 -0.037544 -0.040874 8.234601 Mulliken charges: 1 1 C -0.105809 2 C -0.105804 3 C -0.157522 4 C -0.269646 5 C -0.269642 6 C -0.157521 7 H 0.121508 8 H 0.121508 9 H 0.128118 10 H 0.144888 11 H 0.144888 12 H 0.128119 13 H 0.126025 14 H 0.126025 15 C 0.208129 16 C 0.087843 17 C 0.087834 18 H 0.151126 19 H 0.165587 20 H 0.165587 21 H 0.149910 22 O -0.495577 23 O -0.495573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015699 2 C 0.015704 3 C -0.029404 4 C 0.001267 5 C 0.001271 6 C -0.029402 15 C 0.509165 16 C 0.253430 17 C 0.253420 22 O -0.495577 23 O -0.495573 Electronic spatial extent (au): = 1410.8883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4379 Y= 0.0000 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2821 ZZ= -62.7803 XY= 0.0001 XZ= -3.8734 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7196 ZZ= 1.7822 XY= 0.0001 XZ= -3.8734 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3728 YYY= 0.0001 ZZZ= -3.1492 XYY= 4.3874 XXY= -0.0004 XXZ= 2.3017 XZZ= -9.8003 YZZ= -0.0002 YYZ= -2.9593 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6894 YYYY= -455.1776 ZZZZ= -374.2076 XXXY= 0.0015 XXXZ= -9.5868 YYYX= -0.0003 YYYZ= -0.0001 ZZZX= -10.5889 ZZZY= 0.0000 XXYY= -266.3772 XXZZ= -239.5865 YYZZ= -133.3009 XXYZ= 0.0000 YYXZ= -2.6226 ZZXY= 0.0000 N-N= 6.586052229583D+02 E-N=-2.482279512923D+03 KE= 4.957891613469D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163906 29.027122 2 O -19.163902 29.027157 3 O -10.286458 15.889739 4 O -10.242682 15.882573 5 O -10.242146 15.893709 6 O -10.187132 15.882046 7 O -10.187126 15.888954 8 O -10.186833 15.885225 9 O -10.186668 15.891346 10 O -10.168969 15.876888 11 O -10.168460 15.886274 12 O -1.082301 2.281189 13 O -0.993388 2.765546 14 O -0.837185 1.387764 15 O -0.757765 1.701612 16 O -0.738129 1.479144 17 O -0.733938 1.508609 18 O -0.638594 1.878891 19 O -0.608260 1.658036 20 O -0.605051 1.474633 21 O -0.588937 1.404262 22 O -0.528068 1.220379 23 O -0.500991 1.094778 24 O -0.491874 1.131466 25 O -0.473672 1.379835 26 O -0.455840 1.073751 27 O -0.443115 1.579160 28 O -0.425375 1.499260 29 O -0.410447 1.463112 30 O -0.399142 1.225080 31 O -0.392706 1.412518 32 O -0.383717 1.619342 33 O -0.360427 1.477994 34 O -0.355801 1.406794 35 O -0.342290 2.176057 36 O -0.331821 1.831805 37 O -0.323119 1.599429 38 O -0.319421 1.390267 39 O -0.273359 1.543146 40 O -0.198837 1.477042 41 O -0.186868 1.722647 42 V 0.005918 1.530626 43 V 0.019105 1.559270 44 V 0.078060 0.905452 45 V 0.101099 1.301764 46 V 0.106975 1.765937 47 V 0.113311 0.960003 48 V 0.129692 1.412730 49 V 0.136533 1.020816 50 V 0.141428 1.650678 51 V 0.145591 1.326921 52 V 0.165783 1.506852 53 V 0.171158 1.265991 54 V 0.177468 2.081879 55 V 0.186044 1.325551 56 V 0.193995 1.257334 57 V 0.201053 1.189930 58 V 0.204920 1.857567 59 V 0.242647 1.294872 60 V 0.243553 1.344160 61 V 0.246196 1.479935 62 V 0.309021 1.659786 63 V 0.313266 1.479138 64 V 0.327754 1.969934 65 V 0.360820 2.360601 66 V 0.434735 1.985493 67 V 0.467523 1.773563 68 V 0.477475 1.914357 69 V 0.497649 1.773050 70 V 0.506209 2.037222 71 V 0.524942 2.185393 72 V 0.535788 2.539174 73 V 0.537507 1.838529 74 V 0.567296 1.920572 75 V 0.568551 2.043422 76 V 0.577415 1.970503 77 V 0.583394 2.334116 78 V 0.604432 2.045923 79 V 0.641476 2.022157 80 V 0.652260 2.614658 81 V 0.659470 2.489372 82 V 0.688220 2.482711 83 V 0.702203 2.264457 84 V 0.726609 2.406915 85 V 0.744898 2.523350 86 V 0.774378 2.631086 87 V 0.775895 2.353984 88 V 0.801064 2.692997 89 V 0.816251 2.476590 90 V 0.837224 2.554412 91 V 0.837934 2.585394 92 V 0.848577 2.554625 93 V 0.848778 2.770749 94 V 0.863252 2.746141 95 V 0.864887 2.527265 96 V 0.880510 2.371584 97 V 0.884232 2.798278 98 V 0.892385 2.699377 99 V 0.893261 2.452104 100 V 0.907813 2.747454 101 V 0.938227 2.572214 102 V 0.944828 2.524418 103 V 0.954401 2.755066 104 V 0.962559 2.530188 105 V 0.982517 2.441552 106 V 1.029856 2.690028 107 V 1.064492 2.450771 108 V 1.086258 2.994048 109 V 1.122035 2.877229 110 V 1.144939 2.503247 111 V 1.147211 2.553992 112 V 1.196593 2.585870 113 V 1.224664 2.451409 114 V 1.231764 2.877032 115 V 1.245495 2.478257 116 V 1.297428 2.511403 117 V 1.344887 2.607511 118 V 1.374638 3.124209 119 V 1.431259 2.578133 120 V 1.440113 2.656701 121 V 1.463588 2.576141 122 V 1.476325 2.705524 123 V 1.480439 2.654424 124 V 1.543893 2.793777 125 V 1.580757 2.915874 126 V 1.633085 2.802588 127 V 1.652829 2.866696 128 V 1.657434 2.802539 129 V 1.710519 2.860734 130 V 1.726725 2.975189 131 V 1.756306 2.871168 132 V 1.763783 3.101074 133 V 1.787084 3.000125 134 V 1.854158 3.079458 135 V 1.867184 3.244073 136 V 1.890514 3.359355 137 V 1.904243 3.244851 138 V 1.937034 3.850754 139 V 1.971098 3.351425 140 V 1.985208 3.390082 141 V 1.994310 3.626917 142 V 2.017004 3.348436 143 V 2.027822 3.710597 144 V 2.029068 3.573597 145 V 2.070528 3.515231 146 V 2.094937 3.415741 147 V 2.120241 3.509918 148 V 2.152111 3.660090 149 V 2.172391 3.668686 150 V 2.198748 3.524771 151 V 2.241597 3.550231 152 V 2.248875 3.642913 153 V 2.288163 3.667025 154 V 2.297459 3.636181 155 V 2.319308 3.622394 156 V 2.328105 3.671578 157 V 2.367142 3.732945 158 V 2.407001 3.698379 159 V 2.410553 3.830579 160 V 2.447955 3.862728 161 V 2.458520 3.838735 162 V 2.462208 3.861128 163 V 2.515035 3.921318 164 V 2.548411 4.010367 165 V 2.594704 4.321077 166 V 2.632902 4.380360 167 V 2.658538 4.255581 168 V 2.685531 4.264802 169 V 2.695449 4.394491 170 V 2.700887 4.328803 171 V 2.735174 4.248743 172 V 2.755514 4.280755 173 V 2.839759 4.447436 174 V 2.853377 4.627052 175 V 2.869587 4.634595 176 V 2.939312 4.756078 177 V 3.125339 4.954455 178 V 3.133001 4.821328 179 V 4.016006 10.859664 180 V 4.118485 10.602735 181 V 4.151375 10.153215 182 V 4.247217 10.260335 183 V 4.287171 10.375059 184 V 4.389992 10.568912 185 V 4.421300 10.507651 186 V 4.464737 10.424747 187 V 4.521901 10.546742 188 V 4.645709 10.712814 189 V 4.892652 11.636392 Total kinetic energy from orbitals= 4.957891613469D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004974115 -0.015247186 0.013696780 2 6 0.004971551 0.015248281 0.013697562 3 6 -0.011014920 0.001654617 -0.018260578 4 6 0.014048899 -0.008920683 -0.000104172 5 6 0.014048734 0.008921781 -0.000102030 6 6 -0.011013437 -0.001654811 -0.018259401 7 1 -0.001478739 0.000387736 -0.000141431 8 1 -0.001478551 -0.000387830 -0.000141812 9 1 0.001649199 -0.000155271 0.003611408 10 1 -0.005670655 0.002517249 -0.003751837 11 1 -0.005671163 -0.002517209 -0.003752179 12 1 0.001648524 0.000153966 0.003610895 13 1 -0.000763878 -0.000224738 0.004953742 14 1 -0.000764346 0.000224176 0.004953669 15 6 0.022877766 0.000000604 -0.021291486 16 6 -0.004293293 -0.014631759 0.020483432 17 6 -0.004293679 0.014632223 0.020482836 18 1 -0.008497566 -0.000000039 -0.002826945 19 1 -0.000364789 0.003914971 -0.011772479 20 1 -0.000364773 -0.003915593 -0.011771290 21 1 -0.000564991 -0.000000161 0.007630985 22 8 -0.003991654 -0.018076704 -0.000473369 23 8 -0.003992354 0.018076380 -0.000472301 ------------------------------------------------------------------- Cartesian Forces: Max 0.022877766 RMS 0.009296955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015478388 RMS 0.003591235 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00560 0.01045 0.01167 0.02006 0.02138 Eigenvalues --- 0.02225 0.02466 0.03111 0.03539 0.03617 Eigenvalues --- 0.03696 0.04010 0.04074 0.04490 0.04969 Eigenvalues --- 0.05040 0.05544 0.06892 0.06902 0.07077 Eigenvalues --- 0.07086 0.07592 0.07760 0.08286 0.08447 Eigenvalues --- 0.08627 0.08860 0.10096 0.10717 0.10771 Eigenvalues --- 0.11361 0.11390 0.11710 0.13006 0.13569 Eigenvalues --- 0.15283 0.15762 0.16092 0.20100 0.21087 Eigenvalues --- 0.25543 0.28789 0.30811 0.32464 0.32464 Eigenvalues --- 0.32873 0.33060 0.33060 0.33920 0.33999 Eigenvalues --- 0.34902 0.34903 0.35277 0.35277 0.36639 Eigenvalues --- 0.36824 0.36824 0.37617 0.41488 0.41553 Eigenvalues --- 0.42111 0.43694 0.46867 RFO step: Lambda=-1.24109625D-02 EMin= 5.59947173D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04868665 RMS(Int)= 0.00126639 Iteration 2 RMS(Cart)= 0.00135176 RMS(Int)= 0.00054255 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00054255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 -0.01156 0.00000 -0.02667 -0.02636 2.63427 R2 2.62361 0.01191 0.00000 0.02381 0.02395 2.64756 R3 2.05227 0.00072 0.00000 0.00196 0.00196 2.05423 R4 2.62360 0.01191 0.00000 0.02381 0.02396 2.64755 R5 2.05227 0.00072 0.00000 0.00196 0.00196 2.05423 R6 2.85367 0.00361 0.00000 0.01463 0.01462 2.86829 R7 2.05833 -0.00042 0.00000 -0.00116 -0.00116 2.05717 R8 4.04790 0.00084 0.00000 0.00136 0.00127 4.04917 R9 2.91502 0.00339 0.00000 0.02155 0.02152 2.93654 R10 2.10003 -0.00712 0.00000 -0.02112 -0.02112 2.07891 R11 2.08945 -0.00451 0.00000 -0.01316 -0.01316 2.07630 R12 2.85368 0.00361 0.00000 0.01462 0.01461 2.86829 R13 2.10003 -0.00712 0.00000 -0.02112 -0.02112 2.07891 R14 2.08945 -0.00451 0.00000 -0.01316 -0.01316 2.07630 R15 2.05834 -0.00042 0.00000 -0.00116 -0.00116 2.05717 R16 4.04775 0.00084 0.00000 0.00136 0.00128 4.04903 R17 2.07465 -0.00408 0.00000 -0.01161 -0.01161 2.06304 R18 2.07332 -0.00177 0.00000 -0.00503 -0.00503 2.06829 R19 2.74589 -0.01548 0.00000 -0.04088 -0.04117 2.70472 R20 2.74590 -0.01548 0.00000 -0.04088 -0.04117 2.70472 R21 2.64440 0.00247 0.00000 0.00151 0.00159 2.64599 R22 2.02812 0.00530 0.00000 0.01392 0.01392 2.04203 R23 2.66725 -0.00893 0.00000 -0.01938 -0.01926 2.64800 R24 2.02812 0.00530 0.00000 0.01391 0.01391 2.04204 R25 2.66727 -0.00893 0.00000 -0.01938 -0.01926 2.64801 A1 2.06024 -0.00030 0.00000 -0.00669 -0.00700 2.05324 A2 2.09696 0.00015 0.00000 0.00162 0.00151 2.09847 A3 2.10991 -0.00011 0.00000 -0.00054 -0.00063 2.10928 A4 2.06025 -0.00030 0.00000 -0.00669 -0.00700 2.05325 A5 2.09696 0.00015 0.00000 0.00162 0.00151 2.09847 A6 2.10991 -0.00011 0.00000 -0.00054 -0.00063 2.10928 A7 2.09450 0.00006 0.00000 -0.01222 -0.01354 2.08096 A8 2.09656 -0.00076 0.00000 -0.01612 -0.01693 2.07963 A9 1.70226 0.00252 0.00000 0.04030 0.04051 1.74277 A10 2.01603 -0.00078 0.00000 -0.00063 -0.00139 2.01464 A11 1.66228 0.00102 0.00000 0.01729 0.01765 1.67993 A12 1.71226 0.00001 0.00000 0.01212 0.01218 1.72444 A13 1.96889 -0.00151 0.00000 -0.01295 -0.01310 1.95579 A14 1.87874 0.00169 0.00000 0.01619 0.01630 1.89504 A15 1.93894 -0.00149 0.00000 -0.01634 -0.01628 1.92267 A16 1.90605 0.00023 0.00000 0.00547 0.00537 1.91142 A17 1.92713 0.00171 0.00000 0.01152 0.01151 1.93864 A18 1.83855 -0.00054 0.00000 -0.00262 -0.00261 1.83594 A19 1.96889 -0.00151 0.00000 -0.01295 -0.01310 1.95579 A20 1.90605 0.00023 0.00000 0.00548 0.00538 1.91143 A21 1.92713 0.00171 0.00000 0.01152 0.01151 1.93864 A22 1.87874 0.00169 0.00000 0.01619 0.01630 1.89503 A23 1.93894 -0.00149 0.00000 -0.01634 -0.01628 1.92267 A24 1.83855 -0.00054 0.00000 -0.00262 -0.00261 1.83595 A25 2.09448 0.00006 0.00000 -0.01222 -0.01354 2.08094 A26 2.09655 -0.00076 0.00000 -0.01613 -0.01693 2.07962 A27 1.70229 0.00252 0.00000 0.04030 0.04051 1.74280 A28 2.01602 -0.00078 0.00000 -0.00063 -0.00139 2.01464 A29 1.66231 0.00102 0.00000 0.01729 0.01764 1.67996 A30 1.71227 0.00001 0.00000 0.01212 0.01217 1.72444 A31 2.03079 -0.00764 0.00000 -0.06917 -0.06912 1.96166 A32 1.89742 0.00171 0.00000 0.01474 0.01461 1.91203 A33 1.89741 0.00171 0.00000 0.01474 0.01461 1.91202 A34 1.88612 0.00076 0.00000 0.01487 0.01443 1.90055 A35 1.88611 0.00076 0.00000 0.01487 0.01444 1.90055 A36 1.85873 0.00363 0.00000 0.01673 0.01624 1.87497 A37 1.88253 -0.00061 0.00000 -0.00488 -0.00505 1.87748 A38 1.53312 0.00226 0.00000 0.04090 0.04108 1.57420 A39 1.77886 0.00558 0.00000 0.05412 0.05385 1.83272 A40 2.29955 -0.00319 0.00000 -0.06021 -0.06067 2.23887 A41 1.90620 -0.00306 0.00000 -0.00531 -0.00574 1.90046 A42 1.94733 0.00302 0.00000 0.02139 0.01812 1.96545 A43 1.88256 -0.00061 0.00000 -0.00488 -0.00505 1.87751 A44 1.53317 0.00226 0.00000 0.04090 0.04108 1.57425 A45 1.77887 0.00558 0.00000 0.05412 0.05385 1.83272 A46 2.29952 -0.00319 0.00000 -0.06021 -0.06068 2.23885 A47 1.90619 -0.00306 0.00000 -0.00532 -0.00574 1.90045 A48 1.94732 0.00302 0.00000 0.02139 0.01812 1.96544 A49 1.86977 0.00120 0.00000 -0.00166 -0.00109 1.86869 A50 1.86978 0.00119 0.00000 -0.00166 -0.00109 1.86869 D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -2.95166 0.00154 0.00000 0.03283 0.03291 -2.91875 D3 2.95168 -0.00154 0.00000 -0.03283 -0.03291 2.91877 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.61839 -0.00355 0.00000 -0.05977 -0.05957 -0.67797 D6 2.95064 0.00061 0.00000 0.01765 0.01717 2.96781 D7 1.13626 -0.00079 0.00000 -0.01767 -0.01760 1.11866 D8 2.71460 -0.00202 0.00000 -0.02692 -0.02668 2.68791 D9 0.00045 0.00214 0.00000 0.05050 0.05006 0.05051 D10 -1.81393 0.00074 0.00000 0.01518 0.01529 -1.79864 D11 0.61836 0.00355 0.00000 0.05976 0.05957 0.67793 D12 -2.95059 -0.00061 0.00000 -0.01767 -0.01718 -2.96778 D13 -1.13624 0.00079 0.00000 0.01766 0.01759 -1.11865 D14 -2.71463 0.00202 0.00000 0.02692 0.02669 -2.68794 D15 -0.00040 -0.00214 0.00000 -0.05051 -0.05006 -0.05046 D16 1.81395 -0.00074 0.00000 -0.01518 -0.01529 1.79867 D17 -0.58840 -0.00301 0.00000 -0.05480 -0.05443 -0.64283 D18 1.51561 -0.00251 0.00000 -0.04502 -0.04491 1.47070 D19 -2.76306 -0.00298 0.00000 -0.04753 -0.04750 -2.81056 D20 2.96168 0.00097 0.00000 0.02271 0.02309 2.98477 D21 -1.21750 0.00147 0.00000 0.03249 0.03261 -1.18489 D22 0.78702 0.00100 0.00000 0.02998 0.03002 0.81704 D23 1.18885 0.00059 0.00000 0.00045 0.00067 1.18952 D24 -2.99033 0.00109 0.00000 0.01023 0.01019 -2.98014 D25 -0.98581 0.00062 0.00000 0.00772 0.00760 -0.97821 D26 0.99934 -0.00063 0.00000 -0.00965 -0.00966 0.98968 D27 -2.95430 -0.00331 0.00000 -0.05927 -0.05966 -3.01396 D28 -1.00653 0.00050 0.00000 -0.02639 -0.02624 -1.03276 D29 -1.11678 -0.00138 0.00000 -0.00831 -0.00841 -1.12519 D30 1.21276 -0.00406 0.00000 -0.05793 -0.05841 1.15435 D31 -3.12264 -0.00025 0.00000 -0.02504 -0.02499 3.13555 D32 3.12895 -0.00079 0.00000 -0.01334 -0.01312 3.11583 D33 -0.82469 -0.00347 0.00000 -0.06296 -0.06312 -0.88781 D34 1.12308 0.00034 0.00000 -0.03007 -0.02970 1.09339 D35 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D36 2.08826 0.00132 0.00000 0.01583 0.01574 2.10400 D37 -2.18115 0.00176 0.00000 0.02232 0.02231 -2.15884 D38 -2.08835 -0.00132 0.00000 -0.01583 -0.01574 -2.10409 D39 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D40 2.01373 0.00044 0.00000 0.00649 0.00657 2.02030 D41 2.18106 -0.00176 0.00000 -0.02231 -0.02230 2.15876 D42 -2.01382 -0.00044 0.00000 -0.00648 -0.00657 -2.02039 D43 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D44 0.58846 0.00301 0.00000 0.05480 0.05443 0.64290 D45 -2.96169 -0.00097 0.00000 -0.02270 -0.02308 -2.98477 D46 -1.18884 -0.00059 0.00000 -0.00045 -0.00067 -1.18950 D47 -1.51554 0.00251 0.00000 0.04502 0.04491 -1.47063 D48 1.21749 -0.00147 0.00000 -0.03248 -0.03260 1.18489 D49 2.99035 -0.00109 0.00000 -0.01023 -0.01019 2.98016 D50 2.76313 0.00298 0.00000 0.04753 0.04750 2.81063 D51 -0.78703 -0.00100 0.00000 -0.02997 -0.03001 -0.81704 D52 0.98583 -0.00062 0.00000 -0.00772 -0.00760 0.97823 D53 -0.99932 0.00063 0.00000 0.00965 0.00965 -0.98967 D54 2.95432 0.00331 0.00000 0.05927 0.05966 3.01398 D55 1.00655 -0.00050 0.00000 0.02638 0.02623 1.03278 D56 1.11679 0.00138 0.00000 0.00831 0.00841 1.12520 D57 -1.21275 0.00406 0.00000 0.05793 0.05842 -1.15433 D58 3.12266 0.00025 0.00000 0.02504 0.02499 -3.13553 D59 -3.12893 0.00079 0.00000 0.01334 0.01311 -3.11582 D60 0.82471 0.00347 0.00000 0.06296 0.06312 0.88783 D61 -1.12306 -0.00034 0.00000 0.03007 0.02969 -1.09337 D62 1.88895 0.00396 0.00000 0.04770 0.04780 1.93675 D63 -2.17552 -0.00393 0.00000 -0.01883 -0.01911 -2.19463 D64 -0.15267 -0.00084 0.00000 0.01413 0.01377 -0.13890 D65 -1.88897 -0.00396 0.00000 -0.04770 -0.04780 -1.93678 D66 2.17550 0.00393 0.00000 0.01883 0.01911 2.19462 D67 0.15265 0.00084 0.00000 -0.01413 -0.01377 0.13888 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 1.80769 0.00091 0.00000 0.02141 0.02045 1.82814 D70 -1.92004 -0.00473 0.00000 -0.05782 -0.05730 -1.97734 D71 -1.80763 -0.00091 0.00000 -0.02142 -0.02046 -1.82808 D72 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00007 D73 2.55553 -0.00564 0.00000 -0.07924 -0.07776 2.47777 D74 1.92000 0.00473 0.00000 0.05782 0.05730 1.97731 D75 -2.55548 0.00564 0.00000 0.07923 0.07775 -2.47773 D76 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D77 1.89190 0.00059 0.00000 0.02831 0.02793 1.91984 D78 -0.09649 -0.00019 0.00000 0.01016 0.00980 -0.08668 D79 -2.77839 0.00602 0.00000 0.10004 0.10157 -2.67682 D80 -1.89190 -0.00059 0.00000 -0.02831 -0.02793 -1.91983 D81 0.09653 0.00019 0.00000 -0.01015 -0.00980 0.08673 D82 2.77835 -0.00602 0.00000 -0.10004 -0.10157 2.67678 Item Value Threshold Converged? Maximum Force 0.015478 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.282325 0.001800 NO RMS Displacement 0.048282 0.001200 NO Predicted change in Energy=-7.139852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711989 0.696962 1.493238 2 6 0 0.712021 -0.697031 1.493209 3 6 0 1.035621 -1.347011 0.295012 4 6 0 2.133592 -0.776936 -0.584357 5 6 0 2.133568 0.777012 -0.584308 6 6 0 1.035543 1.346998 0.295054 7 1 0 0.272791 1.244295 2.323431 8 1 0 0.272847 -1.244416 2.323380 9 1 0 0.886137 -2.422553 0.217988 10 1 0 3.103210 -1.144457 -0.216912 11 1 0 3.103157 1.144542 -0.216796 12 1 0 0.886037 2.422542 0.218090 13 1 0 2.044215 -1.172016 -1.605694 14 1 0 2.044221 1.172152 -1.605625 15 6 0 -2.417325 -0.000020 0.257198 16 6 0 -0.601437 -0.700081 -0.926797 17 6 0 -0.601431 0.700114 -0.926753 18 1 0 -2.349185 -0.000046 1.346783 19 1 0 -0.283734 -1.369464 -1.713360 20 1 0 -0.283766 1.369520 -1.713314 21 1 0 -3.453322 -0.000021 -0.095816 22 8 0 -1.749959 1.153706 -0.264418 23 8 0 -1.749941 -1.153718 -0.264467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393994 0.000000 3 C 2.391299 1.401024 0.000000 4 C 2.917145 2.518636 1.517831 0.000000 5 C 2.518629 2.917135 2.547580 1.553949 0.000000 6 C 1.401028 2.391296 2.694009 2.547581 1.517834 7 H 1.087054 2.156603 3.378055 4.000397 3.483646 8 H 2.156601 1.087054 2.169477 3.483653 4.000388 9 H 3.374606 2.152656 1.088609 2.215390 3.526610 10 H 3.468916 2.973632 2.139630 1.100112 2.183399 11 H 2.973589 3.468867 3.277878 2.183400 1.100111 12 H 2.152654 3.374603 3.773303 3.526609 2.215388 13 H 3.856331 3.406399 2.158835 1.098730 2.202255 14 H 3.406406 3.856342 3.312985 2.202254 1.098730 15 C 3.436013 3.436038 3.706569 4.692831 4.692818 16 C 3.087619 2.753473 2.142730 2.757455 3.127197 17 C 2.753442 3.087619 2.891949 3.127181 2.757427 18 H 3.142938 3.142962 3.791761 4.942484 4.942470 19 H 3.942570 3.424293 2.403073 2.732984 3.424247 20 H 3.424302 3.942591 3.626802 3.424243 2.732989 21 H 4.512282 4.512306 4.702950 5.661791 5.661779 22 O 3.059274 3.546242 3.784971 4.348760 3.914845 23 O 3.546215 3.059288 2.847759 3.914859 4.348754 6 7 8 9 10 6 C 0.000000 7 H 2.169481 0.000000 8 H 3.378052 2.488710 0.000000 9 H 3.773298 4.272569 2.489339 0.000000 10 H 3.277911 4.491185 3.804475 2.595781 0.000000 11 H 2.139627 3.804428 4.491132 4.222367 2.288999 12 H 1.088609 2.489337 4.272566 4.845094 4.222388 13 H 3.312959 4.941105 4.310524 2.496158 1.746696 14 H 2.158838 4.310527 4.941118 4.193879 2.901148 15 C 3.706507 3.613082 3.613123 4.096714 5.657811 16 C 2.891913 3.887011 3.409446 2.547610 3.798133 17 C 2.142652 3.409412 3.887020 3.643396 4.198890 18 H 3.791708 3.062187 3.062230 4.196430 5.786487 19 H 3.626760 4.841191 4.076848 2.491526 3.709632 20 H 2.403046 4.076855 4.841217 4.413436 4.475591 21 H 4.702888 4.613566 4.613606 4.979763 6.656764 22 O 2.847700 3.285832 4.066870 4.468931 5.370015 23 O 3.784913 4.066832 3.285856 2.965065 4.853392 11 12 13 14 15 11 H 0.000000 12 H 2.595771 0.000000 13 H 2.901179 4.193854 0.000000 14 H 1.746698 2.496157 2.344168 0.000000 15 C 5.657774 4.096649 4.974865 4.974886 0.000000 16 C 4.198899 3.643366 2.771841 3.311430 2.278021 17 C 3.798095 2.547544 3.311385 2.771851 2.278025 18 H 5.786441 4.196373 5.421494 5.421511 1.091714 19 H 4.475596 4.413408 2.338787 3.448303 3.211026 20 H 3.709640 2.491509 3.448258 2.338819 3.211017 21 H 6.656731 4.979697 5.820328 5.820351 1.094490 22 O 4.853358 2.965001 4.647985 4.024298 1.431274 23 O 5.369993 4.468878 4.024282 4.648014 1.431278 16 17 18 19 20 16 C 0.000000 17 C 1.400195 0.000000 18 H 2.951921 2.951921 0.000000 19 H 1.080597 2.236702 3.937749 0.000000 20 H 2.236688 1.080599 3.937749 2.738984 0.000000 21 H 3.051862 3.051873 1.816647 3.812888 3.812877 22 O 2.279118 1.401268 2.070311 3.258165 2.072582 23 O 1.401259 2.279121 2.070308 2.072583 3.258152 21 22 23 21 H 0.000000 22 O 2.064209 0.000000 23 O 2.064211 2.307424 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713245 0.696972 1.476230 2 6 0 0.713275 -0.697022 1.476210 3 6 0 1.005296 -1.347010 0.269932 4 6 0 2.079794 -0.776944 -0.637972 5 6 0 2.079774 0.777005 -0.637934 6 6 0 1.005223 1.346998 0.269957 7 1 0 0.296003 1.244311 2.317666 8 1 0 0.296054 -1.244400 2.317632 9 1 0 0.853838 -2.422553 0.196869 10 1 0 3.058727 -1.144464 -0.296115 11 1 0 3.058680 1.144535 -0.296014 12 1 0 0.853748 2.422541 0.196938 13 1 0 1.963626 -1.172031 -1.656607 14 1 0 1.963636 1.172137 -1.656555 15 6 0 -2.447451 -0.000014 0.322803 16 6 0 -0.663284 -0.700087 -0.908467 17 6 0 -0.663275 0.700108 -0.908434 18 1 0 -2.350720 -0.000033 1.410223 19 1 0 -0.366348 -1.369476 -1.703098 20 1 0 -0.366376 1.369508 -1.703071 21 1 0 -3.492361 -0.000016 -0.002881 22 8 0 -1.794012 1.153707 -0.216168 23 8 0 -1.793998 -1.153717 -0.216200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533678 1.0469962 0.9712717 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 655.4262320874 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= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000004 -0.013119 0.000001 Ang= 1.50 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) = -500.494006914 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001118794 -0.007855798 0.007315097 2 6 0.001118549 0.007855521 0.007315690 3 6 -0.012206201 0.002568299 -0.016140094 4 6 0.003635573 -0.002077515 0.000824470 5 6 0.003635205 0.002077685 0.000824561 6 6 -0.012205395 -0.002567743 -0.016139885 7 1 -0.000139317 0.000570979 -0.000162594 8 1 -0.000139215 -0.000571135 -0.000162652 9 1 0.001509227 -0.000624798 0.002189073 10 1 -0.000845153 0.000803327 0.000074380 11 1 -0.000845135 -0.000803457 0.000074249 12 1 0.001508752 0.000624750 0.002188659 13 1 -0.000636733 0.000121158 0.000171783 14 1 -0.000636808 -0.000121187 0.000171715 15 6 0.008467673 0.000000174 -0.008920154 16 6 0.008139563 -0.022776543 0.015432393 17 6 0.008138228 0.022775810 0.015432466 18 1 -0.002695993 -0.000000054 0.002447325 19 1 -0.001505779 0.004186690 -0.006177466 20 1 -0.001505029 -0.004186333 -0.006176978 21 1 -0.002768742 -0.000000067 0.002170084 22 8 -0.000570708 -0.008183056 -0.001376043 23 8 -0.000571355 0.008183292 -0.001376077 ------------------------------------------------------------------- Cartesian Forces: Max 0.022776543 RMS 0.006808251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010248083 RMS 0.002120817 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.89D-03 DEPred=-7.14D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 5.0454D-01 1.1701D+00 Trust test= 1.25D+00 RLast= 3.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.01045 0.01170 0.02022 0.02116 Eigenvalues --- 0.02147 0.02276 0.02488 0.03178 0.03707 Eigenvalues --- 0.03733 0.03792 0.04237 0.04460 0.04965 Eigenvalues --- 0.05060 0.05574 0.06763 0.06869 0.06895 Eigenvalues --- 0.07222 0.07355 0.08221 0.08289 0.08400 Eigenvalues --- 0.08457 0.09016 0.10338 0.10522 0.10879 Eigenvalues --- 0.11576 0.11805 0.11891 0.13186 0.13343 Eigenvalues --- 0.15189 0.15677 0.16416 0.20028 0.20658 Eigenvalues --- 0.25686 0.28743 0.30452 0.30986 0.32464 Eigenvalues --- 0.32601 0.33060 0.33170 0.33972 0.34633 Eigenvalues --- 0.34903 0.34934 0.35277 0.35277 0.36649 Eigenvalues --- 0.36727 0.36824 0.38289 0.41466 0.41959 Eigenvalues --- 0.42120 0.44598 0.45520 RFO step: Lambda=-1.04265381D-02 EMin= 5.68725335D-03 Quartic linear search produced a step of 0.79461. Iteration 1 RMS(Cart)= 0.04663959 RMS(Int)= 0.00377800 Iteration 2 RMS(Cart)= 0.00434116 RMS(Int)= 0.00210237 Iteration 3 RMS(Cart)= 0.00000855 RMS(Int)= 0.00210236 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00210236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63427 -0.00468 -0.02095 -0.01772 -0.03753 2.59674 R2 2.64756 0.00710 0.01903 0.02402 0.04357 2.69113 R3 2.05423 0.00022 0.00156 0.00101 0.00257 2.05680 R4 2.64755 0.00710 0.01904 0.02402 0.04357 2.69112 R5 2.05423 0.00022 0.00156 0.00101 0.00257 2.05680 R6 2.86829 0.00073 0.01161 0.00372 0.01530 2.88358 R7 2.05717 0.00026 -0.00092 0.00115 0.00022 2.05740 R8 4.04917 -0.01025 0.00101 -0.21560 -0.21491 3.83426 R9 2.93654 0.00059 0.01710 0.00299 0.01999 2.95653 R10 2.07891 -0.00099 -0.01678 -0.00503 -0.02181 2.05710 R11 2.07630 -0.00015 -0.01045 -0.00086 -0.01131 2.06499 R12 2.86829 0.00073 0.01161 0.00372 0.01530 2.88359 R13 2.07891 -0.00099 -0.01678 -0.00503 -0.02181 2.05710 R14 2.07630 -0.00015 -0.01045 -0.00086 -0.01131 2.06499 R15 2.05717 0.00026 -0.00092 0.00115 0.00022 2.05740 R16 4.04903 -0.01025 0.00102 -0.21559 -0.21489 3.83414 R17 2.06304 0.00228 -0.00923 0.01050 0.00127 2.06431 R18 2.06829 0.00192 -0.00400 0.00889 0.00489 2.07318 R19 2.70472 -0.00386 -0.03272 -0.02179 -0.05587 2.64884 R20 2.70472 -0.00386 -0.03272 -0.02179 -0.05587 2.64885 R21 2.64599 0.00937 0.00126 0.03872 0.04063 2.68661 R22 2.04203 0.00146 0.01106 0.00647 0.01752 2.05956 R23 2.64800 -0.00413 -0.01530 -0.01354 -0.02833 2.61967 R24 2.04204 0.00146 0.01105 0.00647 0.01752 2.05956 R25 2.64801 -0.00413 -0.01530 -0.01354 -0.02833 2.61968 A1 2.05324 -0.00013 -0.00556 -0.00616 -0.01275 2.04049 A2 2.09847 0.00058 0.00120 0.00711 0.00822 2.10669 A3 2.10928 -0.00051 -0.00050 -0.00321 -0.00371 2.10557 A4 2.05325 -0.00013 -0.00556 -0.00616 -0.01275 2.04050 A5 2.09847 0.00058 0.00120 0.00711 0.00822 2.10669 A6 2.10928 -0.00051 -0.00050 -0.00321 -0.00371 2.10557 A7 2.08096 -0.00066 -0.01076 -0.01265 -0.02723 2.05373 A8 2.07963 -0.00039 -0.01345 -0.01137 -0.02752 2.05211 A9 1.74277 0.00093 0.03219 0.01644 0.04925 1.79201 A10 2.01464 0.00015 -0.00110 -0.00200 -0.00599 2.00866 A11 1.67993 0.00043 0.01402 0.01240 0.02772 1.70765 A12 1.72444 0.00049 0.00967 0.02479 0.03460 1.75904 A13 1.95579 0.00003 -0.01041 -0.00566 -0.01670 1.93909 A14 1.89504 0.00015 0.01295 0.00319 0.01646 1.91150 A15 1.92267 -0.00030 -0.01293 -0.00369 -0.01645 1.90621 A16 1.91142 -0.00022 0.00427 -0.00064 0.00342 1.91485 A17 1.93864 0.00004 0.00915 -0.00084 0.00846 1.94710 A18 1.83594 0.00032 -0.00207 0.00866 0.00656 1.84250 A19 1.95579 0.00003 -0.01041 -0.00566 -0.01670 1.93909 A20 1.91143 -0.00022 0.00427 -0.00064 0.00342 1.91485 A21 1.93864 0.00004 0.00915 -0.00084 0.00846 1.94710 A22 1.89503 0.00015 0.01295 0.00319 0.01646 1.91149 A23 1.92267 -0.00030 -0.01293 -0.00369 -0.01645 1.90622 A24 1.83595 0.00032 -0.00207 0.00866 0.00656 1.84251 A25 2.08094 -0.00066 -0.01076 -0.01265 -0.02723 2.05371 A26 2.07962 -0.00039 -0.01345 -0.01137 -0.02752 2.05210 A27 1.74280 0.00093 0.03219 0.01644 0.04924 1.79204 A28 2.01464 0.00015 -0.00110 -0.00200 -0.00599 2.00865 A29 1.67996 0.00043 0.01402 0.01240 0.02772 1.70768 A30 1.72444 0.00049 0.00967 0.02478 0.03460 1.75904 A31 1.96166 -0.00285 -0.05493 -0.03937 -0.09412 1.86754 A32 1.91203 0.00071 0.01161 0.01021 0.02165 1.93368 A33 1.91202 0.00071 0.01161 0.01021 0.02165 1.93367 A34 1.90055 0.00016 0.01147 0.00917 0.01973 1.92028 A35 1.90055 0.00016 0.01147 0.00917 0.01973 1.92028 A36 1.87497 0.00128 0.01290 0.00235 0.01372 1.88869 A37 1.87748 -0.00024 -0.00402 0.00870 0.00425 1.88173 A38 1.57420 0.00210 0.03264 0.04962 0.08370 1.65790 A39 1.83272 0.00270 0.04279 0.03209 0.07364 1.90636 A40 2.23887 -0.00250 -0.04821 -0.06174 -0.11213 2.12674 A41 1.90046 -0.00217 -0.00456 -0.01224 -0.01829 1.88217 A42 1.96545 0.00215 0.01440 0.01906 0.01996 1.98541 A43 1.87751 -0.00024 -0.00401 0.00870 0.00425 1.88176 A44 1.57425 0.00210 0.03264 0.04962 0.08369 1.65793 A45 1.83272 0.00270 0.04279 0.03208 0.07364 1.90636 A46 2.23885 -0.00250 -0.04821 -0.06174 -0.11213 2.12671 A47 1.90045 -0.00217 -0.00456 -0.01224 -0.01829 1.88215 A48 1.96544 0.00215 0.01440 0.01906 0.01996 1.98540 A49 1.86869 0.00148 -0.00086 0.01008 0.01133 1.88002 A50 1.86869 0.00148 -0.00087 0.01008 0.01133 1.88002 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -2.91875 0.00033 0.02615 0.01161 0.03804 -2.88072 D3 2.91877 -0.00033 -0.02615 -0.01162 -0.03804 2.88073 D4 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D5 -0.67797 -0.00115 -0.04734 -0.03968 -0.08612 -0.76409 D6 2.96781 0.00078 0.01364 0.01733 0.02958 2.99740 D7 1.11866 -0.00027 -0.01399 -0.01876 -0.03247 1.08620 D8 2.68791 -0.00096 -0.02120 -0.02937 -0.04970 2.63821 D9 0.05051 0.00096 0.03978 0.02763 0.06600 0.11651 D10 -1.79864 -0.00008 0.01215 -0.00846 0.00395 -1.79469 D11 0.67793 0.00115 0.04733 0.03969 0.08612 0.76404 D12 -2.96778 -0.00078 -0.01365 -0.01733 -0.02960 -2.99738 D13 -1.11865 0.00027 0.01398 0.01876 0.03246 -1.08619 D14 -2.68794 0.00096 0.02120 0.02938 0.04971 -2.63823 D15 -0.05046 -0.00096 -0.03978 -0.02764 -0.06601 -0.11647 D16 1.79867 0.00008 -0.01215 0.00845 -0.00395 1.79472 D17 -0.64283 -0.00113 -0.04325 -0.03761 -0.07966 -0.72249 D18 1.47070 -0.00128 -0.03569 -0.03986 -0.07506 1.39563 D19 -2.81056 -0.00098 -0.03774 -0.02972 -0.06709 -2.87765 D20 2.98477 0.00087 0.01834 0.01984 0.03906 3.02383 D21 -1.18489 0.00072 0.02591 0.01759 0.04366 -1.14123 D22 0.81704 0.00102 0.02385 0.02773 0.05163 0.86867 D23 1.18952 0.00006 0.00053 -0.01406 -0.01305 1.17647 D24 -2.98014 -0.00010 0.00810 -0.01631 -0.00846 -2.98860 D25 -0.97821 0.00021 0.00604 -0.00618 -0.00048 -0.97869 D26 0.98968 -0.00021 -0.00767 -0.00477 -0.01276 0.97693 D27 -3.01396 -0.00211 -0.04741 -0.04850 -0.09724 -3.11120 D28 -1.03276 0.00107 -0.02085 -0.01019 -0.03109 -1.06386 D29 -1.12519 0.00014 -0.00668 0.00123 -0.00554 -1.13073 D30 1.15435 -0.00175 -0.04642 -0.04249 -0.09002 1.06433 D31 3.13555 0.00143 -0.01986 -0.00418 -0.02388 3.11167 D32 3.11583 -0.00021 -0.01042 -0.00456 -0.01436 3.10148 D33 -0.88781 -0.00210 -0.05015 -0.04828 -0.09884 -0.98665 D34 1.09339 0.00108 -0.02360 -0.00998 -0.03269 1.06069 D35 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D36 2.10400 0.00006 0.01251 -0.00010 0.01212 2.11612 D37 -2.15884 0.00034 0.01773 0.00959 0.02722 -2.13162 D38 -2.10409 -0.00006 -0.01250 0.00010 -0.01211 -2.11620 D39 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D40 2.02030 0.00028 0.00522 0.00969 0.01511 2.03541 D41 2.15876 -0.00034 -0.01772 -0.00958 -0.02722 2.13154 D42 -2.02039 -0.00028 -0.00522 -0.00968 -0.01510 -2.03549 D43 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D44 0.64290 0.00113 0.04325 0.03761 0.07966 0.72256 D45 -2.98477 -0.00087 -0.01834 -0.01983 -0.03905 -3.02382 D46 -1.18950 -0.00006 -0.00053 0.01407 0.01306 -1.17645 D47 -1.47063 0.00128 0.03569 0.03986 0.07506 -1.39557 D48 1.18489 -0.00071 -0.02590 -0.01758 -0.04365 1.14124 D49 2.98016 0.00010 -0.00810 0.01632 0.00846 2.98862 D50 2.81063 0.00098 0.03774 0.02972 0.06708 2.87771 D51 -0.81704 -0.00102 -0.02385 -0.02772 -0.05162 -0.86866 D52 0.97823 -0.00021 -0.00604 0.00618 0.00048 0.97871 D53 -0.98967 0.00021 0.00767 0.00477 0.01275 -0.97692 D54 3.01398 0.00211 0.04740 0.04849 0.09723 3.11121 D55 1.03278 -0.00107 0.02084 0.01019 0.03109 1.06387 D56 1.12520 -0.00014 0.00668 -0.00123 0.00554 1.13074 D57 -1.15433 0.00175 0.04642 0.04249 0.09002 -1.06431 D58 -3.13553 -0.00143 0.01986 0.00418 0.02388 -3.11165 D59 -3.11582 0.00021 0.01042 0.00456 0.01435 -3.10147 D60 0.88783 0.00210 0.05015 0.04828 0.09883 0.98666 D61 -1.09337 -0.00108 0.02359 0.00997 0.03269 -1.06068 D62 1.93675 0.00126 0.03798 0.00674 0.04490 1.98165 D63 -2.19463 -0.00171 -0.01519 -0.02958 -0.04537 -2.24000 D64 -0.13890 -0.00073 0.01094 -0.01251 -0.00256 -0.14146 D65 -1.93678 -0.00126 -0.03798 -0.00673 -0.04490 -1.98167 D66 2.19462 0.00171 0.01519 0.02959 0.04537 2.23999 D67 0.13888 0.00073 -0.01094 0.01251 0.00256 0.14144 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 1.82814 0.00134 0.01625 0.04333 0.05499 1.88313 D70 -1.97734 -0.00196 -0.04553 -0.03581 -0.07912 -2.05647 D71 -1.82808 -0.00134 -0.01625 -0.04335 -0.05501 -1.88310 D72 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00005 D73 2.47777 -0.00330 -0.06179 -0.07915 -0.13414 2.34363 D74 1.97731 0.00196 0.04553 0.03581 0.07913 2.05644 D75 -2.47773 0.00330 0.06178 0.07915 0.13412 -2.34361 D76 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D77 1.91984 -0.00022 0.02220 0.01327 0.03375 1.95359 D78 -0.08668 -0.00031 0.00779 -0.00728 -0.00024 -0.08692 D79 -2.67682 0.00405 0.08071 0.08982 0.17499 -2.50183 D80 -1.91983 0.00022 -0.02220 -0.01328 -0.03376 -1.95359 D81 0.08673 0.00031 -0.00779 0.00727 0.00023 0.08695 D82 2.67678 -0.00405 -0.08071 -0.08982 -0.17499 2.50179 Item Value Threshold Converged? Maximum Force 0.010248 0.000450 NO RMS Force 0.002121 0.000300 NO Maximum Displacement 0.242834 0.001800 NO RMS Displacement 0.045809 0.001200 NO Predicted change in Energy=-8.118146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762134 0.687036 1.525979 2 6 0 0.762160 -0.687099 1.525947 3 6 0 1.002168 -1.331639 0.278963 4 6 0 2.123173 -0.782225 -0.598504 5 6 0 2.123151 0.782303 -0.598453 6 6 0 1.002099 1.331629 0.279010 7 1 0 0.354225 1.242765 2.368249 8 1 0 0.354276 -1.242881 2.368194 9 1 0 0.869247 -2.411362 0.235867 10 1 0 3.081796 -1.149400 -0.236275 11 1 0 3.081745 1.149484 -0.236160 12 1 0 0.869149 2.411350 0.235965 13 1 0 2.018326 -1.183764 -1.609376 14 1 0 2.018329 1.183901 -1.609304 15 6 0 -2.424180 -0.000020 0.198765 16 6 0 -0.563994 -0.710833 -0.851788 17 6 0 -0.563988 0.710860 -0.851743 18 1 0 -2.477687 -0.000050 1.289840 19 1 0 -0.278906 -1.285983 -1.732552 20 1 0 -0.278931 1.286037 -1.732501 21 1 0 -3.456337 -0.000018 -0.173031 22 8 0 -1.746561 1.135534 -0.266137 23 8 0 -1.746548 -1.135549 -0.266189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374135 0.000000 3 C 2.384893 1.424081 0.000000 4 C 2.919689 2.524816 1.525927 0.000000 5 C 2.524808 2.919677 2.548570 1.564528 0.000000 6 C 1.424084 2.384887 2.663268 2.548571 1.525928 7 H 1.088413 2.144821 3.378240 4.003921 3.484601 8 H 2.144821 1.088413 2.189185 3.484609 4.003909 9 H 3.357966 2.156121 1.088727 2.218692 3.530985 10 H 3.443671 2.949553 2.150240 1.088570 2.186698 11 H 2.949507 3.443623 3.278104 2.186700 1.088569 12 H 2.156119 3.357959 3.745599 3.530982 2.218686 13 H 3.861134 3.413924 2.149480 1.092744 2.213226 14 H 3.413927 3.861140 3.305461 2.213224 1.092743 15 C 3.519395 3.519411 3.676887 4.682509 4.682499 16 C 3.060462 2.722659 2.029005 2.700021 3.084539 17 C 2.722633 3.060453 2.811253 3.084520 2.699995 18 H 3.320285 3.320300 3.860622 5.034437 5.034425 19 H 3.948999 3.472794 2.385252 2.703668 3.366581 20 H 3.472796 3.949003 3.541106 3.366565 2.703666 21 H 4.599367 4.599383 4.675017 5.650116 5.650106 22 O 3.115507 3.581514 3.733576 4.331641 3.899985 23 O 3.581503 3.115522 2.809107 3.900001 4.331642 6 7 8 9 10 6 C 0.000000 7 H 2.189192 0.000000 8 H 3.378235 2.485647 0.000000 9 H 3.745597 4.262036 2.485430 0.000000 10 H 3.278134 4.466055 3.772449 2.590529 0.000000 11 H 2.150234 3.772402 4.466001 4.218719 2.298885 12 H 1.088727 2.485432 4.262031 4.822712 4.218739 13 H 3.305437 4.947603 4.312032 2.496457 1.737111 14 H 2.149482 4.312034 4.947609 4.201304 2.908687 15 C 3.676835 3.737742 3.737772 4.081985 5.641463 16 C 2.811228 3.876636 3.390365 2.475675 3.723302 17 C 2.028937 3.390338 3.876637 3.603516 4.138975 18 H 3.860578 3.275253 3.275285 4.257611 5.878596 19 H 3.541080 4.859218 4.149566 2.541536 3.681279 20 H 2.385224 4.149568 4.859226 4.343218 4.411863 21 H 4.674963 4.745840 4.745872 4.969150 6.638695 22 O 2.809052 3.371171 4.124327 4.435643 5.341802 23 O 3.733533 4.124305 3.371195 2.953327 4.828456 11 12 13 14 15 11 H 0.000000 12 H 2.590519 0.000000 13 H 2.908716 4.201277 0.000000 14 H 1.737113 2.496450 2.367664 0.000000 15 C 5.641430 4.081924 4.940291 4.940310 0.000000 16 C 4.138985 3.603489 2.732394 3.291236 2.251490 17 C 3.723266 2.475612 3.291193 2.732403 2.251495 18 H 5.878554 4.257560 5.479121 5.479137 1.092387 19 H 4.411878 4.343197 2.302802 3.375323 3.160045 20 H 3.681281 2.541511 3.375272 2.302827 3.160035 21 H 6.638665 4.969085 5.782411 5.782432 1.097078 22 O 4.828420 2.953262 4.621451 3.997604 1.401707 23 O 5.341788 4.435597 3.997593 4.621482 1.401710 16 17 18 19 20 16 C 0.000000 17 C 1.421693 0.000000 18 H 2.958717 2.958719 0.000000 19 H 1.089871 2.201018 3.952609 0.000000 20 H 2.201001 1.089871 3.952606 2.572020 0.000000 21 H 3.054770 3.054780 1.760042 3.765884 3.765872 22 O 2.269477 1.386277 2.060379 3.188751 2.080099 23 O 1.386269 2.269482 2.060376 2.080102 3.188737 21 22 23 21 H 0.000000 22 O 2.054624 0.000000 23 O 2.054626 2.271083 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771059 0.687059 1.495822 2 6 0 0.771079 -0.687075 1.495814 3 6 0 0.967830 -1.331639 0.241288 4 6 0 2.057831 -0.782245 -0.674418 5 6 0 2.057817 0.782282 -0.674395 6 6 0 0.967773 1.331629 0.241290 7 1 0 0.392515 1.242805 2.351680 8 1 0 0.392554 -1.242841 2.351668 9 1 0 0.833494 -2.411362 0.202833 10 1 0 3.028403 -1.149418 -0.345542 11 1 0 3.028365 1.149466 -0.345466 12 1 0 0.833418 2.411350 0.202848 13 1 0 1.918097 -1.183801 -1.681054 14 1 0 1.918112 1.183863 -1.681025 15 6 0 -2.459237 -0.000006 0.279570 16 6 0 -0.636485 -0.710846 -0.834652 17 6 0 -0.636473 0.710847 -0.834633 18 1 0 -2.474992 -0.000016 1.371843 19 1 0 -0.382020 -1.286013 -1.724736 20 1 0 -0.382034 1.286007 -1.724730 21 1 0 -3.503631 -0.000006 -0.056320 22 8 0 -1.798092 1.135537 -0.208501 23 8 0 -1.798089 -1.135546 -0.208513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9782910 1.0518458 0.9790033 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 658.7662253542 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000005 -0.004699 0.000001 Ang= 0.54 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) = -500.508372451 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004009917 -0.008074004 0.008158528 2 6 -0.004008781 0.008072354 0.008159360 3 6 -0.023362269 0.005777168 -0.026484396 4 6 -0.003037060 0.004602281 0.002821165 5 6 -0.003037522 -0.004602892 0.002819582 6 6 -0.023362404 -0.005775957 -0.026485439 7 1 0.002666856 0.000393054 0.000288385 8 1 0.002666796 -0.000392987 0.000288657 9 1 0.002110651 -0.001076815 0.001071921 10 1 0.004908022 -0.001355372 0.002957199 11 1 0.004908623 0.001355305 0.002957319 12 1 0.002110698 0.001077632 0.001071989 13 1 -0.000277757 0.000082073 -0.003738606 14 1 -0.000277527 -0.000081618 -0.003738556 15 6 -0.015805810 -0.000000452 0.007775271 16 6 0.033381470 -0.034074671 0.014892878 17 6 0.033379071 0.034072974 0.014893968 18 1 0.004126402 0.000000002 0.005321441 19 1 -0.004919608 0.002389130 -0.001698196 20 1 -0.004918573 -0.002388093 -0.001698152 21 1 -0.001498692 0.000000060 -0.004766339 22 8 -0.000871204 0.009032961 -0.002433472 23 8 -0.000871465 -0.009032132 -0.002434510 ------------------------------------------------------------------- Cartesian Forces: Max 0.034074671 RMS 0.011213453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027250348 RMS 0.004285478 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.44D-02 DEPred=-8.12D-03 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 8.4853D-01 2.0272D+00 Trust test= 1.77D+00 RLast= 6.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.33314 0.00018 0.00581 0.01092 0.01180 Eigenvalues --- 0.02127 0.02157 0.02341 0.02520 0.03277 Eigenvalues --- 0.03857 0.03904 0.03915 0.04789 0.04793 Eigenvalues --- 0.04987 0.05137 0.05841 0.06455 0.06505 Eigenvalues --- 0.06849 0.06943 0.06966 0.08102 0.08151 Eigenvalues --- 0.08232 0.08251 0.08720 0.09739 0.10250 Eigenvalues --- 0.10856 0.11820 0.12122 0.12856 0.12997 Eigenvalues --- 0.15005 0.15525 0.16937 0.17862 0.19856 Eigenvalues --- 0.21702 0.25696 0.28675 0.30942 0.31500 Eigenvalues --- 0.32464 0.32889 0.33060 0.33512 0.33979 Eigenvalues --- 0.34706 0.34903 0.34951 0.35277 0.35287 Eigenvalues --- 0.36627 0.36703 0.36824 0.39046 0.41395 Eigenvalues --- 0.41645 0.42182 0.45244 RFO step: Lambda=-2.33408314D+00 EMin=-2.33314230D+00 I= 1 Eig= -2.33D+00 Dot1= -2.81D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.81D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.18D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04911875 RMS(Int)= 0.00586662 Iteration 2 RMS(Cart)= 0.00903591 RMS(Int)= 0.00028775 Iteration 3 RMS(Cart)= 0.00001332 RMS(Int)= 0.00028758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59674 -0.00448 0.00000 0.00044 0.00016 2.59690 R2 2.69113 0.00907 0.00000 0.02423 0.02410 2.71523 R3 2.05680 -0.00058 0.00000 -0.01073 -0.01073 2.04607 R4 2.69112 0.00907 0.00000 0.02422 0.02409 2.71522 R5 2.05680 -0.00058 0.00000 -0.01073 -0.01073 2.04608 R6 2.88358 0.00036 0.00000 -0.00502 -0.00499 2.87860 R7 2.05740 0.00077 0.00000 0.00660 0.00660 2.06400 R8 3.83426 -0.02725 0.00000 -0.24804 -0.24798 3.58628 R9 2.95653 -0.00233 0.00000 -0.04228 -0.04218 2.91435 R10 2.05710 0.00576 0.00000 0.09089 0.09089 2.14799 R11 2.06499 0.00345 0.00000 0.04777 0.04777 2.11275 R12 2.88359 0.00036 0.00000 -0.00501 -0.00498 2.87861 R13 2.05710 0.00576 0.00000 0.09090 0.09090 2.14800 R14 2.06499 0.00345 0.00000 0.04776 0.04776 2.11275 R15 2.05740 0.00077 0.00000 0.00661 0.00661 2.06400 R16 3.83414 -0.02725 0.00000 -0.24804 -0.24798 3.58615 R17 2.06431 0.00511 0.00000 0.03509 0.03509 2.09941 R18 2.07318 0.00303 0.00000 0.01266 0.01266 2.08584 R19 2.64884 0.01267 0.00000 0.22062 0.22143 2.87027 R20 2.64885 0.01267 0.00000 0.22062 0.22143 2.87028 R21 2.68661 0.02182 0.00000 0.15976 0.15895 2.84556 R22 2.05956 -0.00118 0.00000 -0.03474 -0.03474 2.02482 R23 2.61967 0.00680 0.00000 0.14419 0.14387 2.76354 R24 2.05956 -0.00117 0.00000 -0.03473 -0.03473 2.02483 R25 2.61968 0.00680 0.00000 0.14419 0.14387 2.76356 A1 2.04049 -0.00018 0.00000 -0.00121 -0.00128 2.03922 A2 2.10669 0.00055 0.00000 -0.00063 -0.00075 2.10594 A3 2.10557 -0.00006 0.00000 0.00732 0.00724 2.11282 A4 2.04050 -0.00018 0.00000 -0.00122 -0.00128 2.03922 A5 2.10669 0.00055 0.00000 -0.00063 -0.00075 2.10594 A6 2.10557 -0.00006 0.00000 0.00733 0.00725 2.11282 A7 2.05373 -0.00163 0.00000 -0.01093 -0.01073 2.04300 A8 2.05211 -0.00006 0.00000 0.00539 0.00523 2.05733 A9 1.79201 0.00006 0.00000 -0.01398 -0.01391 1.77811 A10 2.00866 0.00043 0.00000 0.00390 0.00391 2.01257 A11 1.70765 0.00147 0.00000 0.01455 0.01417 1.72182 A12 1.75904 0.00061 0.00000 0.00270 0.00287 1.76192 A13 1.93909 0.00092 0.00000 0.01161 0.01149 1.95058 A14 1.91150 -0.00070 0.00000 -0.01164 -0.01158 1.89992 A15 1.90621 0.00070 0.00000 0.01497 0.01511 1.92132 A16 1.91485 -0.00023 0.00000 0.00102 0.00117 1.91602 A17 1.94710 -0.00136 0.00000 -0.02047 -0.02061 1.92649 A18 1.84250 0.00064 0.00000 0.00399 0.00396 1.84647 A19 1.93909 0.00092 0.00000 0.01160 0.01148 1.95057 A20 1.91485 -0.00023 0.00000 0.00102 0.00117 1.91602 A21 1.94710 -0.00136 0.00000 -0.02046 -0.02060 1.92650 A22 1.91149 -0.00070 0.00000 -0.01163 -0.01157 1.89992 A23 1.90622 0.00070 0.00000 0.01497 0.01511 1.92132 A24 1.84251 0.00064 0.00000 0.00399 0.00396 1.84647 A25 2.05371 -0.00163 0.00000 -0.01093 -0.01073 2.04298 A26 2.05210 -0.00006 0.00000 0.00539 0.00523 2.05733 A27 1.79204 0.00006 0.00000 -0.01398 -0.01391 1.77813 A28 2.00865 0.00043 0.00000 0.00390 0.00391 2.01256 A29 1.70768 0.00147 0.00000 0.01455 0.01417 1.72185 A30 1.75904 0.00061 0.00000 0.00270 0.00288 1.76192 A31 1.86754 0.00411 0.00000 0.10360 0.10374 1.97128 A32 1.93368 -0.00082 0.00000 -0.02211 -0.02310 1.91058 A33 1.93367 -0.00082 0.00000 -0.02210 -0.02310 1.91057 A34 1.92028 -0.00119 0.00000 -0.01997 -0.02092 1.89936 A35 1.92028 -0.00119 0.00000 -0.01998 -0.02092 1.89936 A36 1.88869 -0.00011 0.00000 -0.01944 -0.01875 1.86993 A37 1.88173 -0.00031 0.00000 0.00117 0.00126 1.88299 A38 1.65790 0.00243 0.00000 0.00309 0.00274 1.66064 A39 1.90636 0.00137 0.00000 -0.02025 -0.01987 1.88649 A40 2.12674 -0.00145 0.00000 0.01822 0.01841 2.14515 A41 1.88217 -0.00113 0.00000 0.01587 0.01522 1.89739 A42 1.98541 -0.00007 0.00000 -0.02398 -0.02388 1.96154 A43 1.88176 -0.00031 0.00000 0.00117 0.00125 1.88301 A44 1.65793 0.00243 0.00000 0.00309 0.00274 1.66067 A45 1.90636 0.00137 0.00000 -0.02025 -0.01987 1.88649 A46 2.12671 -0.00145 0.00000 0.01823 0.01841 2.14512 A47 1.88215 -0.00113 0.00000 0.01588 0.01523 1.89738 A48 1.98540 -0.00007 0.00000 -0.02399 -0.02388 1.96152 A49 1.88002 0.00114 0.00000 -0.00615 -0.00584 1.87418 A50 1.88002 0.00114 0.00000 -0.00614 -0.00584 1.87418 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -2.88072 -0.00129 0.00000 -0.02414 -0.02399 -2.90470 D3 2.88073 0.00129 0.00000 0.02414 0.02399 2.90472 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.76409 -0.00074 0.00000 0.00424 0.00421 -0.75987 D6 2.99740 0.00117 0.00000 0.00554 0.00545 3.00285 D7 1.08620 0.00043 0.00000 0.00886 0.00863 1.09483 D8 2.63821 -0.00213 0.00000 -0.01863 -0.01860 2.61961 D9 0.11651 -0.00022 0.00000 -0.01733 -0.01737 0.09914 D10 -1.79469 -0.00096 0.00000 -0.01401 -0.01418 -1.80888 D11 0.76404 0.00074 0.00000 -0.00424 -0.00421 0.75983 D12 -2.99738 -0.00117 0.00000 -0.00553 -0.00545 -3.00283 D13 -1.08619 -0.00043 0.00000 -0.00886 -0.00863 -1.09482 D14 -2.63823 0.00213 0.00000 0.01863 0.01860 -2.61963 D15 -0.11647 0.00022 0.00000 0.01733 0.01737 -0.09910 D16 1.79472 0.00096 0.00000 0.01401 0.01418 1.80890 D17 -0.72249 -0.00107 0.00000 -0.00059 -0.00066 -0.72315 D18 1.39563 -0.00123 0.00000 0.00046 0.00047 1.39610 D19 -2.87765 -0.00046 0.00000 0.00713 0.00710 -2.87055 D20 3.02383 0.00094 0.00000 -0.00002 -0.00009 3.02374 D21 -1.14123 0.00079 0.00000 0.00103 0.00103 -1.14020 D22 0.86867 0.00156 0.00000 0.00770 0.00767 0.87634 D23 1.17647 -0.00064 0.00000 -0.01181 -0.01204 1.16443 D24 -2.98860 -0.00080 0.00000 -0.01076 -0.01091 -2.99951 D25 -0.97869 -0.00003 0.00000 -0.00409 -0.00428 -0.98297 D26 0.97693 0.00032 0.00000 0.00838 0.00829 0.98522 D27 -3.11120 -0.00027 0.00000 0.03031 0.03038 -3.08082 D28 -1.06386 0.00110 0.00000 -0.00023 0.00023 -1.06363 D29 -1.13073 0.00154 0.00000 0.01915 0.01906 -1.11168 D30 1.06433 0.00095 0.00000 0.04108 0.04114 1.10546 D31 3.11167 0.00231 0.00000 0.01053 0.01099 3.12266 D32 3.10148 0.00051 0.00000 0.01020 0.01003 3.11150 D33 -0.98665 -0.00008 0.00000 0.03213 0.03211 -0.95454 D34 1.06069 0.00129 0.00000 0.00159 0.00196 1.06265 D35 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D36 2.11612 -0.00043 0.00000 -0.00634 -0.00625 2.10987 D37 -2.13162 -0.00060 0.00000 -0.01306 -0.01288 -2.14450 D38 -2.11620 0.00043 0.00000 0.00634 0.00625 -2.10995 D39 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D40 2.03541 -0.00017 0.00000 -0.00671 -0.00663 2.02878 D41 2.13154 0.00060 0.00000 0.01306 0.01288 2.14442 D42 -2.03549 0.00017 0.00000 0.00671 0.00663 -2.02886 D43 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D44 0.72256 0.00107 0.00000 0.00059 0.00065 0.72321 D45 -3.02382 -0.00094 0.00000 0.00001 0.00008 -3.02374 D46 -1.17645 0.00064 0.00000 0.01181 0.01203 -1.16441 D47 -1.39557 0.00123 0.00000 -0.00046 -0.00047 -1.39603 D48 1.14124 -0.00079 0.00000 -0.00104 -0.00104 1.14021 D49 2.98862 0.00080 0.00000 0.01076 0.01092 2.99953 D50 2.87771 0.00046 0.00000 -0.00713 -0.00710 2.87061 D51 -0.86866 -0.00156 0.00000 -0.00770 -0.00767 -0.87634 D52 0.97871 0.00003 0.00000 0.00410 0.00428 0.98299 D53 -0.97692 -0.00032 0.00000 -0.00838 -0.00829 -0.98521 D54 3.11121 0.00027 0.00000 -0.03031 -0.03038 3.08084 D55 1.06387 -0.00110 0.00000 0.00024 -0.00022 1.06365 D56 1.13074 -0.00154 0.00000 -0.01915 -0.01906 1.11169 D57 -1.06431 -0.00095 0.00000 -0.04108 -0.04114 -1.10545 D58 -3.11165 -0.00231 0.00000 -0.01053 -0.01099 -3.12264 D59 -3.10147 -0.00051 0.00000 -0.01020 -0.01003 -3.11149 D60 0.98666 0.00008 0.00000 -0.03213 -0.03211 0.95455 D61 -1.06068 -0.00129 0.00000 -0.00158 -0.00196 -1.06264 D62 1.98165 -0.00222 0.00000 -0.05207 -0.05142 1.93023 D63 -2.24000 0.00160 0.00000 0.04971 0.04908 -2.19092 D64 -0.14146 -0.00063 0.00000 0.00159 0.00146 -0.14000 D65 -1.98167 0.00222 0.00000 0.05207 0.05142 -1.93025 D66 2.23999 -0.00160 0.00000 -0.04971 -0.04907 2.19091 D67 0.14144 0.00063 0.00000 -0.00159 -0.00146 0.13998 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 1.88313 0.00213 0.00000 0.01470 0.01466 1.89779 D70 -2.05647 -0.00084 0.00000 0.01477 0.01465 -2.04181 D71 -1.88310 -0.00213 0.00000 -0.01470 -0.01466 -1.89775 D72 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D73 2.34363 -0.00298 0.00000 0.00007 0.00000 2.34363 D74 2.05644 0.00084 0.00000 -0.01476 -0.01465 2.04179 D75 -2.34361 0.00298 0.00000 -0.00007 0.00000 -2.34360 D76 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D77 1.95359 -0.00062 0.00000 -0.00134 -0.00162 1.95197 D78 -0.08692 -0.00036 0.00000 -0.00064 -0.00066 -0.08758 D79 -2.50183 0.00299 0.00000 -0.02015 -0.01971 -2.52153 D80 -1.95359 0.00062 0.00000 0.00134 0.00162 -1.95197 D81 0.08695 0.00036 0.00000 0.00064 0.00066 0.08761 D82 2.50179 -0.00299 0.00000 0.02015 0.01971 2.52150 Item Value Threshold Converged? Maximum Force 0.027250 0.000450 NO RMS Force 0.004285 0.000300 NO Maximum Displacement 0.209824 0.001800 NO RMS Displacement 0.055442 0.001200 NO Predicted change in Energy=-4.480362D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693220 0.687076 1.481063 2 6 0 0.693248 -0.687146 1.481036 3 6 0 0.970536 -1.335812 0.229307 4 6 0 2.112566 -0.771063 -0.605699 5 6 0 2.112548 0.771142 -0.605654 6 6 0 0.970465 1.335804 0.229349 7 1 0 0.284016 1.239206 2.317735 8 1 0 0.284068 -1.239326 2.317688 9 1 0 0.845359 -2.419573 0.176994 10 1 0 3.097601 -1.155720 -0.188850 11 1 0 3.097558 1.155799 -0.188739 12 1 0 0.845260 2.419568 0.177092 13 1 0 2.052157 -1.160376 -1.652005 14 1 0 2.052168 1.160518 -1.651937 15 6 0 -2.463121 -0.000023 0.289964 16 6 0 -0.482656 -0.752887 -0.843072 17 6 0 -0.482656 0.752917 -0.843027 18 1 0 -2.452860 -0.000052 1.400874 19 1 0 -0.209264 -1.334992 -1.700102 20 1 0 -0.209295 1.335053 -1.700053 21 1 0 -3.483494 -0.000023 -0.130951 22 8 0 -1.721301 1.222055 -0.223096 23 8 0 -1.721280 -1.222069 -0.223152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374222 0.000000 3 C 2.394968 1.436830 0.000000 4 C 2.914668 2.525067 1.523289 0.000000 5 C 2.525063 2.914667 2.537835 1.542205 0.000000 6 C 1.436837 2.394973 2.671616 2.537832 1.523294 7 H 1.082735 2.139712 3.385788 3.991396 3.479772 8 H 2.139713 1.082737 2.200428 3.479780 3.991397 9 H 3.372686 2.173698 1.092219 2.221712 3.521217 10 H 3.459126 2.964623 2.175246 1.136670 2.203826 11 H 2.964588 3.459090 3.302592 2.203829 1.136673 12 H 2.173704 3.372692 3.757832 3.521215 2.221715 13 H 3.882770 3.447683 2.177158 1.118020 2.197557 14 H 3.447691 3.882788 3.307668 2.197560 1.118020 15 C 3.442864 3.442885 3.684835 4.725846 4.725841 16 C 2.976203 2.605484 1.897779 2.606119 3.018959 17 C 2.605459 2.976205 2.761242 3.018943 2.606100 18 H 3.221241 3.221261 3.857002 5.046177 5.046171 19 H 3.875958 3.369550 2.261537 2.628046 3.320305 20 H 3.369556 3.875977 3.499708 3.320298 2.628052 21 H 4.529419 4.529439 4.663958 5.668843 5.668838 22 O 3.003377 3.518403 3.740767 4.337907 3.879184 23 O 3.518379 3.003388 2.731946 3.879191 4.337906 6 7 8 9 10 6 C 0.000000 7 H 2.200431 0.000000 8 H 3.385793 2.478533 0.000000 9 H 3.757825 4.276043 2.508107 0.000000 10 H 3.302618 4.464851 3.769044 2.608402 0.000000 11 H 2.175253 3.769004 4.464810 4.241397 2.311519 12 H 1.092223 2.508107 4.276050 4.839141 4.241419 13 H 3.307637 4.964186 4.346358 2.527286 1.798276 14 H 2.177164 4.346360 4.964207 4.197431 2.932322 15 C 3.684782 3.632397 3.632435 4.100369 5.699695 16 C 2.761210 3.814043 3.288600 2.362626 3.661765 17 C 1.897711 3.288568 3.814055 3.587305 4.109632 18 H 3.856959 3.141160 3.141197 4.269685 5.888158 19 H 3.499671 4.797169 4.049094 2.410817 3.640244 20 H 2.261510 4.049094 4.797195 4.328143 4.407181 21 H 4.663904 4.661103 4.661141 4.968704 6.682051 22 O 2.731895 3.236883 4.066385 4.473172 5.373714 23 O 3.740717 4.066348 3.236909 2.860379 4.819459 11 12 13 14 15 11 H 0.000000 12 H 2.608408 0.000000 13 H 2.932350 4.197403 0.000000 14 H 1.798280 2.527287 2.320893 0.000000 15 C 5.699670 4.100311 5.050286 5.050313 0.000000 16 C 4.109644 3.587279 2.691783 3.277303 2.402668 17 C 3.661740 2.362569 3.277256 2.691803 2.402671 18 H 5.888124 4.269637 5.564314 5.564337 1.110958 19 H 4.407191 4.328117 2.268662 3.368080 3.289737 20 H 3.640259 2.410795 3.368032 2.268698 3.289731 21 H 6.682029 4.968644 5.856915 5.856945 1.103780 22 O 4.819437 2.860319 4.685802 4.035398 1.518882 23 O 5.373699 4.473124 4.035375 4.685835 1.518885 16 17 18 19 20 16 C 0.000000 17 C 1.505804 0.000000 18 H 3.079571 3.079571 0.000000 19 H 1.071490 2.273474 4.053620 0.000000 20 H 2.273464 1.071496 4.053620 2.670045 0.000000 21 H 3.174736 3.174745 1.846265 3.868457 3.868448 22 O 2.412262 1.462411 2.160093 3.317573 2.116680 23 O 1.462402 2.412261 2.160091 2.116678 3.317561 21 22 23 21 H 0.000000 22 O 2.146460 0.000000 23 O 2.146462 2.444123 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627832 0.687085 1.485416 2 6 0 0.627855 -0.687136 1.485400 3 6 0 0.925259 -1.335814 0.238304 4 6 0 2.080587 -0.771076 -0.578211 5 6 0 2.080574 0.771129 -0.578178 6 6 0 0.925197 1.335802 0.238323 7 1 0 0.205211 1.239224 2.315385 8 1 0 0.205254 -1.239308 2.315360 9 1 0 0.800936 -2.419575 0.183991 10 1 0 3.058782 -1.155733 -0.145552 11 1 0 3.058746 1.155786 -0.145461 12 1 0 0.800854 2.419567 0.184047 13 1 0 2.037032 -1.160397 -1.625350 14 1 0 2.037051 1.160497 -1.625301 15 6 0 -2.508925 -0.000012 0.243654 16 6 0 -0.510476 -0.752892 -0.857340 17 6 0 -0.510470 0.752912 -0.857307 18 1 0 -2.516552 -0.000031 1.354586 19 1 0 -0.223322 -1.335005 -1.709852 20 1 0 -0.223344 1.335040 -1.709826 21 1 0 -3.522388 -0.000011 -0.193635 22 8 0 -1.758935 1.222059 -0.257404 23 8 0 -1.758922 -1.222064 -0.257440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9417576 1.0778738 0.9794171 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 654.1767271579 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.000005 0.022952 0.000000 Ang= -2.63 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) = -500.506427790 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550578 -0.022768315 0.012832445 2 6 0.000550054 0.022769273 0.012834956 3 6 -0.038711004 0.011619113 -0.037947027 4 6 0.025956843 -0.017499523 0.001411074 5 6 0.025955676 0.017500867 0.001414862 6 6 -0.038708608 -0.011617010 -0.037946277 7 1 0.001930579 0.002521754 0.002912804 8 1 0.001931124 -0.002521339 0.002911809 9 1 0.004356259 0.001018432 0.003170288 10 1 -0.018459613 0.007277600 -0.009062834 11 1 -0.018461156 -0.007277928 -0.009064426 12 1 0.004356850 -0.001020562 0.003170934 13 1 0.000739537 0.002514468 0.012010739 14 1 0.000739063 -0.002515595 0.012010452 15 6 0.044375467 0.000001168 -0.025999296 16 6 0.004712724 -0.004479040 0.052262881 17 6 0.004712664 0.004478063 0.052257778 18 1 0.000850515 0.000000342 -0.012930494 19 1 -0.008570547 -0.000249220 -0.017407300 20 1 -0.008570971 0.000247986 -0.017403896 21 1 0.007612629 0.000000007 0.002328612 22 8 0.001076272 -0.051276219 -0.001884819 23 8 0.001075066 0.051275680 -0.001883266 ------------------------------------------------------------------- Cartesian Forces: Max 0.052262881 RMS 0.019138309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047880453 RMS 0.009035394 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55585. Iteration 1 RMS(Cart)= 0.03086158 RMS(Int)= 0.00022868 Iteration 2 RMS(Cart)= 0.00022289 RMS(Int)= 0.00007000 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59690 -0.01994 -0.00009 0.00000 -0.00002 2.59688 R2 2.71523 0.01337 -0.01340 0.00000 -0.01336 2.70186 R3 2.04607 0.00281 0.00596 0.00000 0.00596 2.05204 R4 2.71522 0.01338 -0.01339 0.00000 -0.01336 2.70185 R5 2.04608 0.00281 0.00596 0.00000 0.00596 2.05204 R6 2.87860 0.00130 0.00277 0.00000 0.00276 2.88136 R7 2.06400 -0.00166 -0.00367 0.00000 -0.00367 2.06033 R8 3.58628 -0.02831 0.13784 0.00000 0.13783 3.72411 R9 2.91435 0.00101 0.02345 0.00000 0.02343 2.93777 R10 2.14799 -0.02178 -0.05052 0.00000 -0.05052 2.09747 R11 2.11275 -0.01216 -0.02655 0.00000 -0.02655 2.08620 R12 2.87861 0.00130 0.00277 0.00000 0.00276 2.88137 R13 2.14800 -0.02179 -0.05053 0.00000 -0.05053 2.09747 R14 2.11275 -0.01216 -0.02655 0.00000 -0.02655 2.08620 R15 2.06400 -0.00166 -0.00367 0.00000 -0.00367 2.06033 R16 3.58615 -0.02831 0.13784 0.00000 0.13783 3.72398 R17 2.09941 -0.01292 -0.01951 0.00000 -0.01951 2.07990 R18 2.08584 -0.00793 -0.00704 0.00000 -0.00704 2.07880 R19 2.87027 -0.04788 -0.12308 0.00000 -0.12328 2.74699 R20 2.87028 -0.04788 -0.12308 0.00000 -0.12328 2.74699 R21 2.84556 -0.01700 -0.08835 0.00000 -0.08814 2.75741 R22 2.02482 0.01187 0.01931 0.00000 0.01931 2.04413 R23 2.76354 -0.03681 -0.07997 0.00000 -0.07989 2.68365 R24 2.02483 0.01187 0.01930 0.00000 0.01930 2.04414 R25 2.76356 -0.03681 -0.07997 0.00000 -0.07989 2.68366 A1 2.03922 -0.00144 0.00071 0.00000 0.00072 2.03994 A2 2.10594 0.00098 0.00042 0.00000 0.00045 2.10639 A3 2.11282 0.00024 -0.00403 0.00000 -0.00401 2.10881 A4 2.03922 -0.00144 0.00071 0.00000 0.00073 2.03995 A5 2.10594 0.00098 0.00042 0.00000 0.00045 2.10639 A6 2.11282 0.00024 -0.00403 0.00000 -0.00401 2.10881 A7 2.04300 0.00084 0.00596 0.00000 0.00591 2.04892 A8 2.05733 -0.00169 -0.00290 0.00000 -0.00286 2.05447 A9 1.77811 0.00055 0.00773 0.00000 0.00772 1.78582 A10 2.01257 -0.00242 -0.00217 0.00000 -0.00217 2.01039 A11 1.72182 0.00195 -0.00788 0.00000 -0.00779 1.71404 A12 1.76192 0.00295 -0.00160 0.00000 -0.00164 1.76027 A13 1.95058 -0.00315 -0.00639 0.00000 -0.00636 1.94422 A14 1.89992 0.00166 0.00644 0.00000 0.00642 1.90634 A15 1.92132 -0.00014 -0.00840 0.00000 -0.00843 1.91289 A16 1.91602 0.00229 -0.00065 0.00000 -0.00069 1.91533 A17 1.92649 0.00056 0.01146 0.00000 0.01149 1.93798 A18 1.84647 -0.00105 -0.00220 0.00000 -0.00220 1.84427 A19 1.95057 -0.00315 -0.00638 0.00000 -0.00635 1.94422 A20 1.91602 0.00229 -0.00065 0.00000 -0.00069 1.91533 A21 1.92650 0.00056 0.01145 0.00000 0.01149 1.93798 A22 1.89992 0.00166 0.00643 0.00000 0.00642 1.90634 A23 1.92132 -0.00014 -0.00840 0.00000 -0.00843 1.91289 A24 1.84647 -0.00105 -0.00220 0.00000 -0.00219 1.84427 A25 2.04298 0.00084 0.00597 0.00000 0.00592 2.04890 A26 2.05733 -0.00169 -0.00291 0.00000 -0.00287 2.05446 A27 1.77813 0.00055 0.00773 0.00000 0.00772 1.78585 A28 2.01256 -0.00242 -0.00217 0.00000 -0.00217 2.01038 A29 1.72185 0.00195 -0.00788 0.00000 -0.00779 1.71407 A30 1.76192 0.00295 -0.00160 0.00000 -0.00164 1.76027 A31 1.97128 0.00099 -0.05766 0.00000 -0.05770 1.91357 A32 1.91058 -0.00112 0.01284 0.00000 0.01308 1.92366 A33 1.91057 -0.00112 0.01284 0.00000 0.01308 1.92365 A34 1.89936 -0.00361 0.01163 0.00000 0.01186 1.91122 A35 1.89936 -0.00361 0.01163 0.00000 0.01186 1.91122 A36 1.86993 0.00893 0.01042 0.00000 0.01027 1.88020 A37 1.88299 0.00286 -0.00070 0.00000 -0.00072 1.88226 A38 1.66064 0.00503 -0.00152 0.00000 -0.00144 1.65920 A39 1.88649 0.00186 0.01104 0.00000 0.01095 1.89744 A40 2.14515 -0.00343 -0.01023 0.00000 -0.01027 2.13487 A41 1.89739 -0.00405 -0.00846 0.00000 -0.00830 1.88908 A42 1.96154 0.00014 0.01327 0.00000 0.01325 1.97478 A43 1.88301 0.00286 -0.00070 0.00000 -0.00072 1.88230 A44 1.66067 0.00503 -0.00152 0.00000 -0.00143 1.65924 A45 1.88649 0.00186 0.01104 0.00000 0.01095 1.89744 A46 2.14512 -0.00343 -0.01023 0.00000 -0.01028 2.13485 A47 1.89738 -0.00405 -0.00846 0.00000 -0.00831 1.88907 A48 1.96152 0.00014 0.01327 0.00000 0.01325 1.97477 A49 1.87418 -0.00063 0.00325 0.00000 0.00317 1.87735 A50 1.87418 -0.00063 0.00325 0.00000 0.00317 1.87735 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -2.90470 0.00103 0.01333 0.00000 0.01329 -2.89141 D3 2.90472 -0.00103 -0.01333 0.00000 -0.01329 2.89142 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.75987 -0.00611 -0.00234 0.00000 -0.00234 -0.76221 D6 3.00285 0.00004 -0.00303 0.00000 -0.00301 2.99984 D7 1.09483 -0.00316 -0.00480 0.00000 -0.00474 1.09009 D8 2.61961 -0.00518 0.01034 0.00000 0.01033 2.62994 D9 0.09914 0.00096 0.00965 0.00000 0.00966 0.10880 D10 -1.80888 -0.00224 0.00788 0.00000 0.00793 -1.80095 D11 0.75983 0.00611 0.00234 0.00000 0.00233 0.76217 D12 -3.00283 -0.00004 0.00303 0.00000 0.00300 -2.99982 D13 -1.09482 0.00316 0.00480 0.00000 0.00474 -1.09008 D14 -2.61963 0.00518 -0.01034 0.00000 -0.01033 -2.62996 D15 -0.09910 -0.00096 -0.00965 0.00000 -0.00966 -0.10877 D16 1.80890 0.00224 -0.00788 0.00000 -0.00793 1.80097 D17 -0.72315 -0.00521 0.00037 0.00000 0.00038 -0.72277 D18 1.39610 -0.00325 -0.00026 0.00000 -0.00026 1.39584 D19 -2.87055 -0.00364 -0.00395 0.00000 -0.00394 -2.87449 D20 3.02374 0.00056 0.00005 0.00000 0.00007 3.02381 D21 -1.14020 0.00252 -0.00057 0.00000 -0.00057 -1.14077 D22 0.87634 0.00213 -0.00426 0.00000 -0.00426 0.87208 D23 1.16443 -0.00314 0.00669 0.00000 0.00675 1.17118 D24 -2.99951 -0.00118 0.00607 0.00000 0.00610 -2.99340 D25 -0.98297 -0.00157 0.00238 0.00000 0.00242 -0.98055 D26 0.98522 0.00003 -0.00461 0.00000 -0.00459 0.98063 D27 -3.08082 -0.00038 -0.01688 0.00000 -0.01690 -3.09772 D28 -1.06363 0.00229 -0.00013 0.00000 -0.00024 -1.06387 D29 -1.11168 -0.00167 -0.01059 0.00000 -0.01057 -1.12225 D30 1.10546 -0.00209 -0.02287 0.00000 -0.02288 1.08258 D31 3.12266 0.00058 -0.00611 0.00000 -0.00622 3.11644 D32 3.11150 -0.00052 -0.00557 0.00000 -0.00553 3.10597 D33 -0.95454 -0.00093 -0.01785 0.00000 -0.01784 -0.97238 D34 1.06265 0.00173 -0.00109 0.00000 -0.00118 1.06147 D35 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D36 2.10987 0.00157 0.00347 0.00000 0.00345 2.11332 D37 -2.14450 0.00198 0.00716 0.00000 0.00712 -2.13738 D38 -2.10995 -0.00157 -0.00347 0.00000 -0.00345 -2.11340 D39 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D40 2.02878 0.00040 0.00369 0.00000 0.00367 2.03244 D41 2.14442 -0.00198 -0.00716 0.00000 -0.00712 2.13731 D42 -2.02886 -0.00040 -0.00369 0.00000 -0.00367 -2.03252 D43 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D44 0.72321 0.00521 -0.00036 0.00000 -0.00038 0.72283 D45 -3.02374 -0.00056 -0.00005 0.00000 -0.00006 -3.02380 D46 -1.16441 0.00314 -0.00669 0.00000 -0.00675 -1.17116 D47 -1.39603 0.00325 0.00026 0.00000 0.00026 -1.39577 D48 1.14021 -0.00252 0.00058 0.00000 0.00058 1.14078 D49 2.99953 0.00118 -0.00607 0.00000 -0.00611 2.99343 D50 2.87061 0.00364 0.00395 0.00000 0.00394 2.87455 D51 -0.87634 -0.00213 0.00427 0.00000 0.00426 -0.87208 D52 0.98299 0.00157 -0.00238 0.00000 -0.00242 0.98057 D53 -0.98521 -0.00003 0.00461 0.00000 0.00459 -0.98062 D54 3.08084 0.00038 0.01688 0.00000 0.01690 3.09774 D55 1.06365 -0.00229 0.00012 0.00000 0.00024 1.06388 D56 1.11169 0.00168 0.01059 0.00000 0.01057 1.12226 D57 -1.10545 0.00209 0.02287 0.00000 0.02288 -1.08257 D58 -3.12264 -0.00058 0.00611 0.00000 0.00622 -3.11642 D59 -3.11149 0.00052 0.00557 0.00000 0.00553 -3.10596 D60 0.95455 0.00093 0.01785 0.00000 0.01784 0.97240 D61 -1.06264 -0.00173 0.00109 0.00000 0.00118 -1.06146 D62 1.93023 0.00007 0.02858 0.00000 0.02843 1.95866 D63 -2.19092 -0.00180 -0.02728 0.00000 -0.02713 -2.21805 D64 -0.14000 -0.00309 -0.00081 0.00000 -0.00078 -0.14078 D65 -1.93025 -0.00007 -0.02858 0.00000 -0.02843 -1.95868 D66 2.19091 0.00180 0.02728 0.00000 0.02713 2.21804 D67 0.13998 0.00309 0.00081 0.00000 0.00078 0.14076 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 1.89779 0.00697 -0.00815 0.00000 -0.00814 1.88965 D70 -2.04181 -0.00159 -0.00815 0.00000 -0.00812 -2.04993 D71 -1.89775 -0.00697 0.00815 0.00000 0.00814 -1.88962 D72 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D73 2.34363 -0.00856 0.00000 0.00000 0.00002 2.34365 D74 2.04179 0.00159 0.00814 0.00000 0.00812 2.04990 D75 -2.34360 0.00856 0.00000 0.00000 -0.00002 -2.34362 D76 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D77 1.95197 0.00095 0.00090 0.00000 0.00096 1.95293 D78 -0.08758 -0.00127 0.00037 0.00000 0.00037 -0.08721 D79 -2.52153 0.00782 0.01095 0.00000 0.01085 -2.51069 D80 -1.95197 -0.00095 -0.00090 0.00000 -0.00096 -1.95293 D81 0.08761 0.00127 -0.00037 0.00000 -0.00037 0.08724 D82 2.52150 -0.00782 -0.01096 0.00000 -0.01085 2.51065 Item Value Threshold Converged? Maximum Force 0.047880 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.116237 0.001800 NO RMS Displacement 0.030838 0.001200 NO Predicted change in Energy=-4.667562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731458 0.687072 1.506283 2 6 0 0.731485 -0.687138 1.506253 3 6 0 0.988021 -1.333542 0.257027 4 6 0 2.118597 -0.777262 -0.601586 5 6 0 2.118577 0.777340 -0.601537 6 6 0 0.987952 1.333532 0.257072 7 1 0 0.322990 1.241231 2.346057 8 1 0 0.323041 -1.241349 2.346006 9 1 0 0.858515 -2.415069 0.209773 10 1 0 3.089286 -1.152149 -0.215352 11 1 0 3.089239 1.152231 -0.215239 12 1 0 0.858417 2.415060 0.209871 13 1 0 2.033201 -1.173547 -1.628433 14 1 0 2.033208 1.173686 -1.628363 15 6 0 -2.441394 -0.000022 0.239023 16 6 0 -0.527807 -0.729566 -0.848047 17 6 0 -0.527803 0.729594 -0.848003 18 1 0 -2.466833 -0.000051 1.339364 19 1 0 -0.247954 -1.307860 -1.718305 20 1 0 -0.247982 1.307916 -1.718255 21 1 0 -3.468631 -0.000020 -0.154558 22 8 0 -1.735377 1.173983 -0.247116 23 8 0 -1.735360 -1.173997 -0.247170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374209 0.000000 3 C 2.389423 1.429760 0.000000 4 C 2.917454 2.524913 1.524751 0.000000 5 C 2.524907 2.917447 2.543838 1.554601 0.000000 6 C 1.429765 2.389422 2.667074 2.543837 1.524754 7 H 1.085891 2.142603 3.381681 3.998389 3.482476 8 H 2.142603 1.085892 2.194204 3.482484 3.998383 9 H 3.364574 2.163965 1.090278 2.220028 3.526678 10 H 3.450523 2.956245 2.161332 1.109934 2.194160 11 H 2.956204 3.450480 3.288953 2.194163 1.109934 12 H 2.163966 3.364573 3.751138 3.526675 2.220026 13 H 3.870772 3.428894 2.161703 1.103970 2.206300 14 H 3.428899 3.870783 3.306554 2.206300 1.103970 15 C 3.484972 3.484990 3.679605 4.701515 4.701507 16 C 3.022495 2.670270 1.970713 2.658284 3.055303 17 C 2.670244 3.022491 2.788430 3.055286 2.658261 18 H 3.275525 3.275543 3.858196 5.039595 5.039586 19 H 3.916243 3.426714 2.330286 2.670050 3.345997 20 H 3.426718 3.916254 3.522321 3.345985 2.670051 21 H 4.568504 4.568522 4.670057 5.658715 5.658707 22 O 3.065414 3.552954 3.736139 4.334296 3.890489 23 O 3.552937 3.065428 2.774252 3.890501 4.334296 6 7 8 9 10 6 C 0.000000 7 H 2.194209 0.000000 8 H 3.381681 2.482580 0.000000 9 H 3.751134 4.268375 2.495564 0.000000 10 H 3.288982 4.465588 3.771023 2.598468 0.000000 11 H 2.161332 3.770980 4.465540 4.228758 2.304380 12 H 1.090280 2.495566 4.268376 4.830130 4.228779 13 H 3.306527 4.955053 4.327286 2.510033 1.764248 14 H 2.161707 4.327288 4.955065 4.199740 2.919145 15 C 3.679552 3.690816 3.690850 4.089341 5.667651 16 C 2.788402 3.848402 3.344822 2.425240 3.696246 17 C 1.970646 3.344793 3.848408 3.595786 4.126080 18 H 3.858153 3.215172 3.215206 4.262186 5.883446 19 H 3.522291 4.831447 4.104763 2.483480 3.663371 20 H 2.330259 4.104764 4.831464 4.336156 4.409988 21 H 4.670003 4.708521 4.708555 4.968842 6.658631 22 O 2.774199 3.311487 4.098194 4.451777 5.356236 23 O 3.736093 4.098166 3.311513 2.911571 4.824800 11 12 13 14 15 11 H 0.000000 12 H 2.598466 0.000000 13 H 2.919174 4.199712 0.000000 14 H 1.764251 2.510030 2.347233 0.000000 15 C 5.667622 4.089281 4.988643 4.988665 0.000000 16 C 4.126091 3.595759 2.713831 3.284822 2.318571 17 C 3.696215 2.425180 3.284777 2.713845 2.318576 18 H 5.883407 4.262136 5.516813 5.516832 1.100635 19 H 4.410001 4.336133 2.286873 3.371922 3.217569 20 H 3.663378 2.483456 3.371872 2.286903 3.217561 21 H 6.658605 4.968779 5.815464 5.815489 1.100055 22 O 4.824770 2.911508 4.649850 4.013735 1.453643 23 O 5.356222 4.451730 4.013719 4.649883 1.453646 16 17 18 19 20 16 C 0.000000 17 C 1.459160 0.000000 18 H 3.012770 3.012772 0.000000 19 H 1.081707 2.233150 3.997891 0.000000 20 H 2.233137 1.081710 3.997889 2.615776 0.000000 21 H 3.108313 3.108322 1.798722 3.811627 3.811617 22 O 2.332990 1.420134 2.104829 3.245976 2.096314 23 O 1.420126 2.332992 2.104827 2.096314 3.245964 21 22 23 21 H 0.000000 22 O 2.095476 0.000000 23 O 2.095478 2.347980 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707125 0.687088 1.492715 2 6 0 0.707146 -0.687121 1.492703 3 6 0 0.948503 -1.333542 0.240464 4 6 0 2.068578 -0.777278 -0.631812 5 6 0 2.068564 0.777323 -0.631783 6 6 0 0.948444 1.333532 0.240476 7 1 0 0.308881 1.241260 2.337378 8 1 0 0.308922 -1.241321 2.337358 9 1 0 0.818428 -2.415070 0.194799 10 1 0 3.043881 -1.152164 -0.257381 11 1 0 3.043844 1.152216 -0.257297 12 1 0 0.818350 2.415060 0.194836 13 1 0 1.970726 -1.173576 -1.657542 14 1 0 1.970742 1.173657 -1.657503 15 6 0 -2.480874 -0.000009 0.264060 16 6 0 -0.580622 -0.729575 -0.846142 17 6 0 -0.580612 0.729585 -0.846116 18 1 0 -2.492959 -0.000024 1.364629 19 1 0 -0.311353 -1.307881 -1.719724 20 1 0 -0.311370 1.307895 -1.719708 21 1 0 -3.512811 -0.000008 -0.117026 22 8 0 -1.780803 1.173986 -0.230626 23 8 0 -1.780796 -1.173994 -0.230650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9615200 1.0635339 0.9797617 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.5315164510 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.000002 0.010198 0.000000 Ang= -1.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.000002 -0.012757 0.000000 Ang= 1.46 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.514360161 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002123934 -0.015046229 0.010305601 2 6 -0.002123552 0.015045752 0.010307214 3 6 -0.030662282 0.008501409 -0.032245414 4 6 0.010629084 -0.005571341 0.002140936 5 6 0.010628528 0.005571713 0.002141896 6 6 -0.030661536 -0.008499896 -0.032245883 7 1 0.002388930 0.001336373 0.001460779 8 1 0.002389131 -0.001336157 0.001460495 9 1 0.003063046 -0.000101165 0.001948107 10 1 -0.006420306 0.002787671 -0.002547664 11 1 -0.006420786 -0.002787958 -0.002548417 12 1 0.003063345 0.000100657 0.001948423 13 1 0.000367199 0.001341214 0.003495352 14 1 0.000367110 -0.001341459 0.003495240 15 6 0.015846884 0.000000373 -0.010404784 16 6 0.018781860 -0.019188076 0.033263245 17 6 0.018780616 0.019186711 0.033261708 18 1 0.002894349 0.000000172 -0.003340146 19 1 -0.006561484 0.001397249 -0.008468405 20 1 -0.006561083 -0.001397160 -0.008466954 21 1 0.003012901 0.000000032 -0.001555967 22 8 -0.000338657 -0.023040440 -0.001702878 23 8 -0.000339362 0.023040555 -0.001702483 ------------------------------------------------------------------- Cartesian Forces: Max 0.033263245 RMS 0.012398501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028500590 RMS 0.004974779 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00577 0.01121 0.01180 0.02115 Eigenvalues --- 0.02154 0.02329 0.02518 0.03268 0.03875 Eigenvalues --- 0.03906 0.03908 0.04565 0.04753 0.04991 Eigenvalues --- 0.05139 0.05748 0.06444 0.06488 0.06882 Eigenvalues --- 0.06978 0.07081 0.08096 0.08138 0.08272 Eigenvalues --- 0.08274 0.08475 0.09662 0.09808 0.10217 Eigenvalues --- 0.10920 0.11687 0.12000 0.12808 0.12999 Eigenvalues --- 0.15050 0.15586 0.16855 0.19825 0.20318 Eigenvalues --- 0.25430 0.28668 0.30934 0.31169 0.32464 Eigenvalues --- 0.32704 0.33060 0.33154 0.33960 0.34694 Eigenvalues --- 0.34903 0.34947 0.35277 0.35284 0.36646 Eigenvalues --- 0.36707 0.36824 0.37602 0.41471 0.41633 Eigenvalues --- 0.41899 0.44552 0.48948 RFO step: Lambda=-3.87752193D-02 EMin= 1.58723846D-04 Quartic linear search produced a step of -0.00119. Iteration 1 RMS(Cart)= 0.04061047 RMS(Int)= 0.02950538 Iteration 2 RMS(Cart)= 0.03782539 RMS(Int)= 0.00656679 Iteration 3 RMS(Cart)= 0.01026258 RMS(Int)= 0.00197707 Iteration 4 RMS(Cart)= 0.00001568 RMS(Int)= 0.00197703 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00197703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59688 -0.01198 0.00000 -0.06677 -0.06577 2.53111 R2 2.70186 0.01101 -0.00001 0.08985 0.09027 2.79213 R3 2.05204 0.00091 0.00001 -0.00019 -0.00018 2.05186 R4 2.70185 0.01102 -0.00001 0.08985 0.09027 2.79212 R5 2.05204 0.00091 0.00001 -0.00019 -0.00018 2.05186 R6 2.88136 0.00074 0.00000 0.01674 0.01670 2.89806 R7 2.06033 -0.00035 0.00000 0.00306 0.00306 2.06339 R8 3.72411 -0.02850 0.00013 -0.46175 -0.46190 3.26221 R9 2.93777 -0.00107 0.00002 -0.00377 -0.00386 2.93391 R10 2.09747 -0.00744 -0.00005 0.00101 0.00097 2.09844 R11 2.08620 -0.00376 -0.00003 0.00143 0.00140 2.08760 R12 2.88137 0.00074 0.00000 0.01674 0.01670 2.89807 R13 2.09747 -0.00744 -0.00005 0.00101 0.00097 2.09844 R14 2.08620 -0.00376 -0.00003 0.00143 0.00140 2.08760 R15 2.06033 -0.00035 0.00000 0.00306 0.00306 2.06339 R16 3.72398 -0.02850 0.00013 -0.46174 -0.46188 3.26210 R17 2.07990 -0.00340 -0.00002 0.01390 0.01388 2.09378 R18 2.07880 -0.00226 -0.00001 0.00953 0.00952 2.08832 R19 2.74699 -0.01933 -0.00012 -0.00236 -0.00400 2.74299 R20 2.74699 -0.01933 -0.00012 -0.00236 -0.00400 2.74299 R21 2.75741 0.00136 -0.00008 0.14949 0.15040 2.90782 R22 2.04413 0.00437 0.00002 0.01397 0.01399 2.05812 R23 2.68365 -0.01567 -0.00008 0.01257 0.01303 2.69668 R24 2.04414 0.00437 0.00002 0.01397 0.01399 2.05812 R25 2.68366 -0.01567 -0.00008 0.01257 0.01303 2.69669 A1 2.03994 -0.00082 0.00000 -0.01864 -0.01956 2.02038 A2 2.10639 0.00073 0.00000 0.01433 0.01474 2.12113 A3 2.10881 0.00012 0.00000 0.00007 0.00044 2.10925 A4 2.03995 -0.00082 0.00000 -0.01864 -0.01957 2.02038 A5 2.10639 0.00073 0.00000 0.01434 0.01474 2.12113 A6 2.10881 0.00012 0.00000 0.00007 0.00044 2.10924 A7 2.04892 -0.00034 0.00001 -0.03367 -0.03708 2.01183 A8 2.05447 -0.00089 0.00000 -0.02381 -0.02618 2.02829 A9 1.78582 0.00010 0.00001 0.04172 0.04242 1.82824 A10 2.01039 -0.00085 0.00000 -0.01594 -0.01890 1.99150 A11 1.71404 0.00157 -0.00001 0.04366 0.04488 1.75891 A12 1.76027 0.00184 0.00000 0.03679 0.03709 1.79736 A13 1.94422 -0.00101 -0.00001 -0.01562 -0.01670 1.92753 A14 1.90634 0.00041 0.00001 0.01562 0.01600 1.92234 A15 1.91289 0.00039 -0.00001 -0.01169 -0.01155 1.90134 A16 1.91533 0.00103 0.00000 0.00844 0.00863 1.92396 A17 1.93798 -0.00059 0.00001 -0.00141 -0.00122 1.93677 A18 1.84427 -0.00014 0.00000 0.00624 0.00613 1.85040 A19 1.94422 -0.00101 -0.00001 -0.01562 -0.01670 1.92752 A20 1.91533 0.00103 0.00000 0.00844 0.00863 1.92397 A21 1.93798 -0.00059 0.00001 -0.00141 -0.00122 1.93677 A22 1.90634 0.00041 0.00001 0.01561 0.01600 1.92234 A23 1.91289 0.00039 -0.00001 -0.01169 -0.01155 1.90135 A24 1.84427 -0.00014 0.00000 0.00624 0.00613 1.85040 A25 2.04890 -0.00034 0.00001 -0.03367 -0.03708 2.01182 A26 2.05446 -0.00089 0.00000 -0.02381 -0.02618 2.02828 A27 1.78585 0.00010 0.00001 0.04171 0.04242 1.82826 A28 2.01038 -0.00085 0.00000 -0.01594 -0.01890 1.99149 A29 1.71407 0.00157 -0.00001 0.04366 0.04487 1.75894 A30 1.76027 0.00184 0.00000 0.03679 0.03708 1.79736 A31 1.91357 0.00273 -0.00005 -0.05736 -0.05738 1.85619 A32 1.92366 -0.00116 0.00001 0.01831 0.01821 1.94187 A33 1.92365 -0.00116 0.00001 0.01831 0.01821 1.94187 A34 1.91122 -0.00261 0.00001 0.00481 0.00508 1.91630 A35 1.91122 -0.00261 0.00001 0.00481 0.00508 1.91630 A36 1.88020 0.00477 0.00001 0.01250 0.01109 1.89130 A37 1.88226 0.00143 0.00000 0.00820 0.00816 1.89043 A38 1.65920 0.00338 0.00000 0.10771 0.10951 1.76871 A39 1.89744 0.00181 0.00001 0.06819 0.06702 1.96446 A40 2.13487 -0.00224 -0.00001 -0.11762 -0.12047 2.01440 A41 1.88908 -0.00295 -0.00001 -0.02765 -0.02859 1.86049 A42 1.97478 0.00022 0.00001 0.00469 -0.00874 1.96604 A43 1.88230 0.00143 0.00000 0.00820 0.00816 1.89046 A44 1.65924 0.00338 0.00000 0.10770 0.10950 1.76874 A45 1.89744 0.00181 0.00001 0.06818 0.06701 1.96446 A46 2.13485 -0.00224 -0.00001 -0.11762 -0.12047 2.01438 A47 1.88907 -0.00295 -0.00001 -0.02764 -0.02859 1.86048 A48 1.97477 0.00022 0.00001 0.00469 -0.00874 1.96603 A49 1.87735 0.00043 0.00000 0.01912 0.02058 1.89793 A50 1.87735 0.00043 0.00000 0.01912 0.02058 1.89793 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -2.89141 -0.00016 0.00001 0.01869 0.01865 -2.87276 D3 2.89142 0.00016 -0.00001 -0.01870 -0.01865 2.87277 D4 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.76221 -0.00321 0.00000 -0.09348 -0.09238 -0.85459 D6 2.99984 0.00049 0.00000 0.03163 0.03118 3.03102 D7 1.09009 -0.00141 0.00000 -0.02919 -0.02891 1.06117 D8 2.62994 -0.00346 0.00001 -0.07692 -0.07607 2.55387 D9 0.10880 0.00024 0.00001 0.04819 0.04749 0.15629 D10 -1.80095 -0.00167 0.00001 -0.01263 -0.01260 -1.81355 D11 0.76217 0.00321 0.00000 0.09348 0.09239 0.85455 D12 -2.99982 -0.00049 0.00000 -0.03164 -0.03119 -3.03101 D13 -1.09008 0.00141 0.00000 0.02918 0.02891 -1.06117 D14 -2.62996 0.00346 -0.00001 0.07693 0.07608 -2.55388 D15 -0.10877 -0.00024 -0.00001 -0.04820 -0.04750 -0.15627 D16 1.80097 0.00167 -0.00001 0.01263 0.01260 1.81357 D17 -0.72277 -0.00298 0.00000 -0.08931 -0.08820 -0.81097 D18 1.39584 -0.00208 0.00000 -0.07835 -0.07760 1.31824 D19 -2.87449 -0.00181 0.00000 -0.06863 -0.06780 -2.94229 D20 3.02381 0.00065 0.00000 0.03524 0.03513 3.05894 D21 -1.14077 0.00155 0.00000 0.04621 0.04574 -1.09503 D22 0.87208 0.00182 0.00000 0.05593 0.05553 0.92761 D23 1.17118 -0.00204 0.00001 -0.02539 -0.02536 1.14581 D24 -2.99340 -0.00114 0.00001 -0.01443 -0.01476 -3.00816 D25 -0.98055 -0.00087 0.00000 -0.00471 -0.00497 -0.98551 D26 0.98063 0.00021 0.00000 -0.00467 -0.00486 0.97577 D27 -3.09772 -0.00020 -0.00002 -0.08189 -0.08327 3.10219 D28 -1.06387 0.00195 0.00000 -0.01293 -0.01286 -1.07673 D29 -1.12225 0.00001 -0.00001 0.00408 0.00423 -1.11801 D30 1.08258 -0.00040 -0.00002 -0.07313 -0.07418 1.00841 D31 3.11644 0.00176 -0.00001 -0.00418 -0.00377 3.11267 D32 3.10597 -0.00004 -0.00001 -0.00164 -0.00148 3.10449 D33 -0.97238 -0.00045 -0.00002 -0.07885 -0.07989 -1.05227 D34 1.06147 0.00171 0.00000 -0.00990 -0.00948 1.05199 D35 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D36 2.11332 0.00054 0.00000 0.01510 0.01490 2.12822 D37 -2.13738 0.00064 0.00001 0.02704 0.02700 -2.11038 D38 -2.11340 -0.00054 0.00000 -0.01510 -0.01489 -2.12829 D39 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D40 2.03244 0.00010 0.00000 0.01194 0.01210 2.04455 D41 2.13731 -0.00064 -0.00001 -0.02703 -0.02700 2.11031 D42 -2.03252 -0.00010 0.00000 -0.01194 -0.01210 -2.04462 D43 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D44 0.72283 0.00298 0.00000 0.08930 0.08820 0.81103 D45 -3.02380 -0.00065 0.00000 -0.03523 -0.03512 -3.05892 D46 -1.17116 0.00204 -0.00001 0.02540 0.02537 -1.14579 D47 -1.39577 0.00208 0.00000 0.07834 0.07759 -1.31818 D48 1.14078 -0.00155 0.00000 -0.04620 -0.04573 1.09505 D49 2.99343 0.00114 -0.00001 0.01443 0.01476 3.00819 D50 2.87455 0.00181 0.00000 0.06862 0.06780 2.94235 D51 -0.87208 -0.00182 0.00000 -0.05592 -0.05552 -0.92760 D52 0.98057 0.00087 0.00000 0.00471 0.00497 0.98553 D53 -0.98062 -0.00021 0.00000 0.00467 0.00486 -0.97576 D54 3.09774 0.00020 0.00002 0.08188 0.08327 -3.10218 D55 1.06388 -0.00195 0.00000 0.01293 0.01286 1.07675 D56 1.12226 -0.00001 0.00001 -0.00408 -0.00423 1.11802 D57 -1.08257 0.00040 0.00002 0.07313 0.07417 -1.00840 D58 -3.11642 -0.00176 0.00001 0.00418 0.00377 -3.11265 D59 -3.10596 0.00004 0.00001 0.00164 0.00148 -3.10448 D60 0.97240 0.00045 0.00002 0.07885 0.07989 1.05228 D61 -1.06146 -0.00171 0.00000 0.00990 0.00948 -1.05198 D62 1.95866 -0.00107 0.00003 0.01160 0.01171 1.97037 D63 -2.21805 -0.00009 -0.00003 -0.04481 -0.04471 -2.26276 D64 -0.14078 -0.00191 0.00000 -0.02905 -0.02906 -0.16984 D65 -1.95868 0.00107 -0.00003 -0.01160 -0.01170 -1.97038 D66 2.21804 0.00009 0.00003 0.04481 0.04472 2.26276 D67 0.14076 0.00191 0.00000 0.02905 0.02907 0.16983 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 1.88965 0.00429 -0.00001 0.08233 0.07811 1.96776 D70 -2.04993 -0.00133 -0.00001 -0.07015 -0.06804 -2.11797 D71 -1.88962 -0.00429 0.00001 -0.08235 -0.07812 -1.96774 D72 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D73 2.34365 -0.00562 0.00000 -0.15250 -0.14617 2.19748 D74 2.04990 0.00133 0.00001 0.07015 0.06805 2.11795 D75 -2.34362 0.00562 0.00000 0.15249 0.14616 -2.19747 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 1.95293 0.00026 0.00000 0.01513 0.01381 1.96675 D78 -0.08721 -0.00081 0.00000 -0.01639 -0.01618 -0.10339 D79 -2.51069 0.00530 0.00001 0.18033 0.18091 -2.32978 D80 -1.95293 -0.00026 0.00000 -0.01514 -0.01382 -1.96675 D81 0.08724 0.00081 0.00000 0.01638 0.01617 0.10341 D82 2.51065 -0.00530 -0.00001 -0.18033 -0.18090 2.32975 Item Value Threshold Converged? Maximum Force 0.028501 0.000450 NO RMS Force 0.004975 0.000300 NO Maximum Displacement 0.198667 0.001800 NO RMS Displacement 0.050030 0.001200 NO Predicted change in Energy=-3.525827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712482 0.669669 1.516088 2 6 0 0.712506 -0.669734 1.516059 3 6 0 0.908371 -1.311825 0.199835 4 6 0 2.088050 -0.776239 -0.620775 5 6 0 2.088032 0.776319 -0.620726 6 6 0 0.908307 1.311818 0.199880 7 1 0 0.338021 1.237480 2.362446 8 1 0 0.338071 -1.237597 2.362394 9 1 0 0.803117 -2.398300 0.172790 10 1 0 3.045453 -1.160311 -0.209732 11 1 0 3.045408 1.160391 -0.209619 12 1 0 0.803021 2.398293 0.172884 13 1 0 2.017719 -1.171536 -1.649941 14 1 0 2.017726 1.171678 -1.649870 15 6 0 -2.397744 -0.000023 0.234552 16 6 0 -0.422677 -0.769364 -0.756259 17 6 0 -0.422675 0.769386 -0.756214 18 1 0 -2.508083 -0.000054 1.337026 19 1 0 -0.202273 -1.236780 -1.714959 20 1 0 -0.202294 1.236836 -1.714905 21 1 0 -3.421883 -0.000018 -0.180625 22 8 0 -1.681911 1.177001 -0.222753 23 8 0 -1.681898 -1.177019 -0.222810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339403 0.000000 3 C 2.386884 1.477528 0.000000 4 C 2.923871 2.543526 1.533589 0.000000 5 C 2.543519 2.923866 2.534810 1.552557 0.000000 6 C 1.477534 2.386883 2.623642 2.534807 1.533592 7 H 1.085795 2.119923 3.391333 4.002158 3.489201 8 H 2.119925 1.085796 2.237725 3.489208 4.002153 9 H 3.350388 2.191009 1.091896 2.216276 3.515519 10 H 3.430749 2.943070 2.181243 1.110445 2.199115 11 H 2.943029 3.430708 3.293392 2.199118 1.110446 12 H 2.191012 3.350388 3.711711 3.515515 2.216274 13 H 3.888113 3.461060 2.161482 1.104712 2.204170 14 H 3.461064 3.888124 3.289356 2.204169 1.104712 15 C 3.429917 3.429931 3.557025 4.632110 4.632104 16 C 2.919412 2.542046 1.726287 2.514389 2.951468 17 C 2.542023 2.919405 2.648990 2.951447 2.514369 18 H 3.294333 3.294346 3.832245 5.055678 5.055672 19 H 3.861475 3.405559 2.214857 2.579712 3.239661 20 H 3.405556 3.861476 3.375719 3.239640 2.579708 21 H 4.518882 4.518897 4.540560 5.581722 5.581716 22 O 3.002344 3.488142 3.616960 4.264526 3.812007 23 O 3.488133 3.002361 2.627982 3.812021 4.264532 6 7 8 9 10 6 C 0.000000 7 H 2.237732 0.000000 8 H 3.391335 2.475077 0.000000 9 H 3.711707 4.269637 2.521481 0.000000 10 H 3.293417 4.437982 3.735200 2.589789 0.000000 11 H 2.181242 3.735158 4.437936 4.223551 2.320702 12 H 1.091899 2.521487 4.269640 4.796593 4.223572 13 H 3.289328 4.972322 4.350220 2.510488 1.769341 14 H 2.161487 4.350221 4.972335 4.188330 2.927182 15 C 3.556979 3.680185 3.680216 4.000133 5.583194 16 C 2.648969 3.785817 3.244068 2.240342 3.532627 17 C 1.726227 3.244043 3.785820 3.521342 4.006281 18 H 3.832209 3.268530 3.268560 4.251009 5.880511 19 H 3.375699 4.799907 4.113001 2.433830 3.580402 20 H 2.214827 4.112996 4.799915 4.217636 4.308100 21 H 4.540512 4.704838 4.704870 4.871066 6.570659 22 O 2.627932 3.281317 4.073524 4.372025 5.273630 23 O 3.616923 4.073503 3.281345 2.797021 4.727398 11 12 13 14 15 11 H 0.000000 12 H 2.589789 0.000000 13 H 2.927210 4.188301 0.000000 14 H 1.769344 2.510483 2.343215 0.000000 15 C 5.583167 4.000077 4.941667 4.941691 0.000000 16 C 4.006293 3.521320 2.629817 3.243725 2.339762 17 C 3.532598 2.240288 3.243678 2.629832 2.339766 18 H 5.880476 4.250964 5.547722 5.547743 1.107982 19 H 4.308121 4.217620 2.221901 3.276172 3.185946 20 H 3.580404 2.433801 3.276116 2.221928 3.185939 21 H 6.570635 4.871004 5.755051 5.755077 1.105094 22 O 4.727366 2.796957 4.608661 3.965351 1.451527 23 O 5.273621 4.371984 3.965336 4.608698 1.451529 16 17 18 19 20 16 C 0.000000 17 C 1.538751 0.000000 18 H 3.053293 3.053296 0.000000 19 H 1.089109 2.234384 4.020057 0.000000 20 H 2.234371 1.089113 4.020055 2.473616 0.000000 21 H 3.149363 3.149371 1.771523 3.774871 3.774862 22 O 2.378790 1.427028 2.121539 3.200367 2.102229 23 O 1.427021 2.378793 2.121536 2.102229 3.200355 21 22 23 21 H 0.000000 22 O 2.101108 0.000000 23 O 2.101109 2.354020 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636866 0.669690 1.514460 2 6 0 0.636882 -0.669713 1.514453 3 6 0 0.853874 -1.311826 0.201558 4 6 0 2.046595 -0.776261 -0.599993 5 6 0 2.046585 0.776296 -0.599970 6 6 0 0.853826 1.311816 0.201559 7 1 0 0.248854 1.237517 2.354681 8 1 0 0.248889 -1.237560 2.354670 9 1 0 0.749063 -2.398301 0.172843 10 1 0 2.997265 -1.160332 -0.173607 11 1 0 2.997232 1.160370 -0.173534 12 1 0 0.748994 2.398291 0.172857 13 1 0 1.992812 -1.171575 -1.630149 14 1 0 1.992833 1.171639 -1.630117 15 6 0 -2.452363 -0.000004 0.183108 16 6 0 -0.461630 -0.769374 -0.775816 17 6 0 -0.461619 0.769377 -0.775796 18 1 0 -2.580408 -0.000016 1.283666 19 1 0 -0.225847 -1.236807 -1.730841 20 1 0 -0.225854 1.236809 -1.730829 21 1 0 -3.469697 -0.000001 -0.248476 22 8 0 -1.729265 1.177008 -0.262651 23 8 0 -1.729265 -1.177012 -0.262669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9883508 1.1157603 1.0202093 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 664.8846609650 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.000002 0.012954 0.000001 Ang= 1.48 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) = -500.556014813 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003008507 0.004366162 0.004135896 2 6 -0.003006612 -0.004366645 0.004137430 3 6 -0.040371954 0.010861282 -0.030629085 4 6 0.014352043 -0.007015621 0.003533265 5 6 0.014350917 0.007015830 0.003534312 6 6 -0.040365410 -0.010857391 -0.030625494 7 1 0.005103275 0.002232435 0.001933818 8 1 0.005103463 -0.002231814 0.001933516 9 1 0.005816712 -0.000720252 0.004124829 10 1 -0.007676467 0.003096713 -0.002847017 11 1 -0.007676957 -0.003097099 -0.002847962 12 1 0.005817499 0.000719555 0.004125717 13 1 0.000933513 0.001634566 0.004290205 14 1 0.000933455 -0.001634748 0.004290118 15 6 0.009753671 0.000000282 -0.007691808 16 6 0.023923980 -0.002992594 0.030295853 17 6 0.023916698 0.002988817 0.030288749 18 1 0.008962871 0.000000343 -0.005384003 19 1 -0.010369572 -0.000151004 -0.006366140 20 1 -0.010369206 0.000151178 -0.006364257 21 1 0.006853818 0.000000110 -0.004528686 22 8 -0.001488461 -0.021838545 0.000330141 23 8 -0.001488767 0.021838441 0.000330603 ------------------------------------------------------------------- Cartesian Forces: Max 0.040371954 RMS 0.012597231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028807470 RMS 0.005280467 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.17D-02 DEPred=-3.53D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.08D-01 DXNew= 1.4270D+00 2.7242D+00 Trust test= 1.18D+00 RLast= 9.08D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00587 0.00590 0.01229 0.01323 Eigenvalues --- 0.02160 0.02180 0.02433 0.02541 0.03325 Eigenvalues --- 0.03998 0.04136 0.04861 0.04993 0.05264 Eigenvalues --- 0.05269 0.05743 0.06020 0.06384 0.06630 Eigenvalues --- 0.06910 0.07147 0.07273 0.07997 0.08026 Eigenvalues --- 0.08053 0.08077 0.09207 0.09766 0.10706 Eigenvalues --- 0.10980 0.11843 0.12141 0.12652 0.12961 Eigenvalues --- 0.14912 0.15440 0.17228 0.17969 0.19580 Eigenvalues --- 0.23318 0.25649 0.28570 0.30991 0.32464 Eigenvalues --- 0.32564 0.33060 0.33094 0.33960 0.34622 Eigenvalues --- 0.34903 0.34934 0.35249 0.35277 0.35860 Eigenvalues --- 0.36712 0.36824 0.37281 0.40746 0.41035 Eigenvalues --- 0.41500 0.43661 0.63687 RFO step: Lambda=-3.18962851D-02 EMin= 8.33450947D-04 Quartic linear search produced a step of 0.79804. Iteration 1 RMS(Cart)= 0.07273390 RMS(Int)= 0.04827752 Iteration 2 RMS(Cart)= 0.03889205 RMS(Int)= 0.02458773 Iteration 3 RMS(Cart)= 0.03753094 RMS(Int)= 0.00266600 Iteration 4 RMS(Cart)= 0.00253728 RMS(Int)= 0.00213321 Iteration 5 RMS(Cart)= 0.00000270 RMS(Int)= 0.00213321 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00213321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53111 0.00227 -0.05249 -0.05935 -0.11421 2.41689 R2 2.79213 0.00325 0.07204 0.08385 0.15491 2.94704 R3 2.05186 0.00092 -0.00014 0.00858 0.00844 2.06029 R4 2.79212 0.00325 0.07204 0.08386 0.15491 2.94704 R5 2.05186 0.00091 -0.00014 0.00858 0.00843 2.06029 R6 2.89806 0.00237 0.01333 0.00332 0.01610 2.91417 R7 2.06339 0.00005 0.00244 -0.00197 0.00047 2.06386 R8 3.26221 -0.02881 -0.36862 -0.26414 -0.63139 2.63082 R9 2.93391 -0.00006 -0.00308 -0.02536 -0.03006 2.90385 R10 2.09844 -0.00874 0.00077 -0.07558 -0.07481 2.02363 R11 2.08760 -0.00464 0.00112 -0.03727 -0.03615 2.05145 R12 2.89807 0.00237 0.01333 0.00332 0.01610 2.91417 R13 2.09844 -0.00874 0.00077 -0.07559 -0.07482 2.02362 R14 2.08760 -0.00464 0.00112 -0.03727 -0.03615 2.05145 R15 2.06339 0.00005 0.00244 -0.00197 0.00047 2.06386 R16 3.26210 -0.02880 -0.36860 -0.26413 -0.63138 2.63072 R17 2.09378 -0.00625 0.01108 -0.02972 -0.01864 2.07514 R18 2.08832 -0.00465 0.00760 -0.01853 -0.01093 2.07740 R19 2.74299 -0.02174 -0.00319 -0.18737 -0.19016 2.55283 R20 2.74299 -0.02173 -0.00319 -0.18738 -0.19016 2.55283 R21 2.90782 -0.00655 0.12003 0.03890 0.16242 3.07024 R22 2.05812 0.00357 0.01116 0.03831 0.04948 2.10760 R23 2.69668 -0.01492 0.01040 -0.11277 -0.10248 2.59420 R24 2.05812 0.00357 0.01116 0.03830 0.04947 2.10759 R25 2.69669 -0.01492 0.01040 -0.11278 -0.10249 2.59420 A1 2.02038 -0.00194 -0.01561 -0.00413 -0.02170 1.99868 A2 2.12113 0.00166 0.01176 0.01593 0.02784 2.14897 A3 2.10925 0.00043 0.00035 0.00441 0.00507 2.11431 A4 2.02038 -0.00194 -0.01561 -0.00413 -0.02170 1.99868 A5 2.12113 0.00166 0.01176 0.01593 0.02784 2.14897 A6 2.10924 0.00043 0.00035 0.00441 0.00506 2.11431 A7 2.01183 -0.00119 -0.02959 0.01924 -0.01156 2.00027 A8 2.02829 -0.00202 -0.02089 0.02685 0.00200 2.03029 A9 1.82824 -0.00045 0.03385 -0.05190 -0.01716 1.81108 A10 1.99150 -0.00134 -0.01508 -0.01605 -0.03472 1.95678 A11 1.75891 0.00270 0.03581 0.01382 0.04894 1.80786 A12 1.79736 0.00415 0.02960 -0.00346 0.02832 1.82568 A13 1.92753 -0.00115 -0.01332 0.00291 -0.01398 1.91355 A14 1.92234 -0.00006 0.01277 -0.00516 0.00871 1.93106 A15 1.90134 0.00088 -0.00922 0.01553 0.00707 1.90841 A16 1.92396 0.00216 0.00689 0.01473 0.02330 1.94726 A17 1.93677 -0.00156 -0.00097 -0.01435 -0.01506 1.92170 A18 1.85040 -0.00024 0.00489 -0.01432 -0.00985 1.84055 A19 1.92752 -0.00115 -0.01333 0.00291 -0.01397 1.91354 A20 1.92397 0.00216 0.00689 0.01473 0.02330 1.94726 A21 1.93677 -0.00156 -0.00097 -0.01435 -0.01507 1.92170 A22 1.92234 -0.00007 0.01277 -0.00517 0.00871 1.93105 A23 1.90135 0.00088 -0.00921 0.01553 0.00707 1.90842 A24 1.85040 -0.00024 0.00489 -0.01432 -0.00985 1.84055 A25 2.01182 -0.00119 -0.02959 0.01924 -0.01156 2.00026 A26 2.02828 -0.00202 -0.02089 0.02684 0.00200 2.03028 A27 1.82826 -0.00045 0.03385 -0.05190 -0.01717 1.81110 A28 1.99149 -0.00134 -0.01508 -0.01605 -0.03472 1.95676 A29 1.75894 0.00270 0.03581 0.01382 0.04894 1.80788 A30 1.79736 0.00415 0.02959 -0.00344 0.02834 1.82570 A31 1.85619 0.00762 -0.04579 0.09987 0.05426 1.91045 A32 1.94187 -0.00298 0.01453 -0.01713 -0.00303 1.93884 A33 1.94187 -0.00298 0.01453 -0.01713 -0.00303 1.93884 A34 1.91630 -0.00386 0.00405 -0.04987 -0.04640 1.86990 A35 1.91630 -0.00386 0.00405 -0.04987 -0.04640 1.86990 A36 1.89130 0.00582 0.00885 0.03197 0.04191 1.93321 A37 1.89043 0.00323 0.00652 0.01935 0.02797 1.91840 A38 1.76871 0.00411 0.08739 0.00277 0.08925 1.85796 A39 1.96446 -0.00055 0.05348 -0.04931 0.00365 1.96811 A40 2.01440 -0.00227 -0.09614 0.10051 -0.00316 2.01124 A41 1.86049 -0.00210 -0.02282 -0.04392 -0.06984 1.79065 A42 1.96604 -0.00196 -0.00698 -0.02701 -0.04547 1.92057 A43 1.89046 0.00323 0.00651 0.01935 0.02797 1.91843 A44 1.76874 0.00411 0.08739 0.00278 0.08925 1.85799 A45 1.96446 -0.00055 0.05348 -0.04931 0.00364 1.96810 A46 2.01438 -0.00227 -0.09614 0.10051 -0.00316 2.01122 A47 1.86048 -0.00210 -0.02282 -0.04392 -0.06984 1.79064 A48 1.96603 -0.00196 -0.00698 -0.02702 -0.04548 1.92055 A49 1.89793 -0.00097 0.01642 0.02439 0.04235 1.94028 A50 1.89793 -0.00097 0.01642 0.02438 0.04235 1.94028 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 -2.87276 -0.00069 0.01488 -0.06620 -0.05072 -2.92348 D3 2.87277 0.00069 -0.01489 0.06620 0.05072 2.92349 D4 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D5 -0.85459 -0.00503 -0.07373 0.02033 -0.05366 -0.90824 D6 3.03102 0.00116 0.02488 -0.00991 0.01360 3.04462 D7 1.06117 -0.00261 -0.02307 0.01453 -0.01079 1.05039 D8 2.55387 -0.00592 -0.06071 -0.04731 -0.10718 2.44669 D9 0.15629 0.00027 0.03790 -0.07756 -0.03992 0.11637 D10 -1.81355 -0.00350 -0.01006 -0.05312 -0.06431 -1.87787 D11 0.85455 0.00503 0.07373 -0.02032 0.05367 0.90822 D12 -3.03101 -0.00116 -0.02489 0.00994 -0.01358 -3.04460 D13 -1.06117 0.00261 0.02307 -0.01452 0.01079 -1.05038 D14 -2.55388 0.00592 0.06071 0.04731 0.10718 -2.44670 D15 -0.15627 -0.00027 -0.03791 0.07757 0.03993 -0.11633 D16 1.81357 0.00350 0.01006 0.05311 0.06430 1.87788 D17 -0.81097 -0.00514 -0.07039 0.01538 -0.05484 -0.86581 D18 1.31824 -0.00323 -0.06193 0.03239 -0.02906 1.28919 D19 -2.94229 -0.00304 -0.05411 0.02120 -0.03192 -2.97422 D20 3.05894 0.00121 0.02804 -0.03214 -0.00562 3.05332 D21 -1.09503 0.00312 0.03650 -0.01513 0.02017 -1.07487 D22 0.92761 0.00331 0.04432 -0.02632 0.01730 0.94491 D23 1.14581 -0.00456 -0.02024 -0.02984 -0.05110 1.09471 D24 -3.00816 -0.00265 -0.01178 -0.01284 -0.02532 -3.03348 D25 -0.98551 -0.00246 -0.00396 -0.02403 -0.02819 -1.01370 D26 0.97577 0.00081 -0.00388 0.02440 0.02081 0.99658 D27 3.10219 0.00176 -0.06645 0.14917 0.08369 -3.09730 D28 -1.07673 0.00165 -0.01027 0.09528 0.08707 -0.98966 D29 -1.11801 0.00116 0.00338 0.01683 0.01992 -1.09809 D30 1.00841 0.00211 -0.05920 0.14160 0.08280 1.09121 D31 3.11267 0.00200 -0.00301 0.08771 0.08618 -3.08434 D32 3.10449 0.00022 -0.00118 0.03033 0.02822 3.13271 D33 -1.05227 0.00117 -0.06375 0.15510 0.09111 -0.96116 D34 1.05199 0.00106 -0.00757 0.10121 0.09448 1.14647 D35 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D36 2.12822 0.00060 0.01189 0.00529 0.01718 2.14540 D37 -2.11038 0.00069 0.02155 -0.01199 0.01001 -2.10038 D38 -2.12829 -0.00060 -0.01189 -0.00530 -0.01718 -2.14547 D39 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D40 2.04455 0.00009 0.00966 -0.01729 -0.00718 2.03737 D41 2.11031 -0.00069 -0.02154 0.01199 -0.01001 2.10030 D42 -2.04462 -0.00009 -0.00966 0.01728 0.00717 -2.03745 D43 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00004 D44 0.81103 0.00514 0.07039 -0.01538 0.05484 0.86587 D45 -3.05892 -0.00121 -0.02803 0.03212 0.00561 -3.05331 D46 -1.14579 0.00456 0.02024 0.02985 0.05111 -1.09468 D47 -1.31818 0.00323 0.06192 -0.03239 0.02905 -1.28913 D48 1.09505 -0.00312 -0.03649 0.01511 -0.02018 1.07488 D49 3.00819 0.00265 0.01178 0.01284 0.02533 3.03351 D50 2.94235 0.00304 0.05411 -0.02119 0.03192 2.97427 D51 -0.92760 -0.00331 -0.04431 0.02631 -0.01731 -0.94491 D52 0.98553 0.00246 0.00396 0.02404 0.02819 1.01373 D53 -0.97576 -0.00081 0.00388 -0.02440 -0.02080 -0.99657 D54 -3.10218 -0.00176 0.06645 -0.14917 -0.08370 3.09730 D55 1.07675 -0.00165 0.01027 -0.09528 -0.08707 0.98967 D56 1.11802 -0.00116 -0.00338 -0.01683 -0.01992 1.09811 D57 -1.00840 -0.00211 0.05919 -0.14160 -0.08281 -1.09121 D58 -3.11265 -0.00200 0.00301 -0.08771 -0.08619 3.08435 D59 -3.10448 -0.00022 0.00118 -0.03033 -0.02822 -3.13270 D60 1.05228 -0.00117 0.06375 -0.15510 -0.09111 0.96117 D61 -1.05198 -0.00106 0.00757 -0.10121 -0.09448 -1.14646 D62 1.97037 -0.00374 0.00934 -0.05084 -0.04118 1.92918 D63 -2.26276 0.00142 -0.03568 0.03071 -0.00541 -2.26817 D64 -0.16984 -0.00202 -0.02319 -0.03995 -0.06448 -0.23432 D65 -1.97038 0.00374 -0.00934 0.05084 0.04118 -1.92919 D66 2.26276 -0.00142 0.03569 -0.03071 0.00541 2.26816 D67 0.16983 0.00202 0.02320 0.03995 0.06448 0.23431 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 1.96776 0.00595 0.06233 0.07220 0.13106 2.09882 D70 -2.11797 0.00007 -0.05430 0.07295 0.02048 -2.09749 D71 -1.96774 -0.00595 -0.06235 -0.07219 -0.13106 -2.09880 D72 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 D73 2.19748 -0.00588 -0.11665 0.00077 -0.11058 2.08690 D74 2.11795 -0.00007 0.05431 -0.07296 -0.02048 2.09747 D75 -2.19747 0.00587 0.11664 -0.00075 0.11058 -2.08688 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 1.96675 0.00156 0.01102 -0.05271 -0.03960 1.92714 D78 -0.10339 -0.00074 -0.01291 -0.02052 -0.03217 -0.13556 D79 -2.32978 0.00513 0.14437 -0.09800 0.04522 -2.28456 D80 -1.96675 -0.00156 -0.01103 0.05271 0.03960 -1.92715 D81 0.10341 0.00074 0.01290 0.02052 0.03217 0.13557 D82 2.32975 -0.00513 -0.14437 0.09799 -0.04521 2.28454 Item Value Threshold Converged? Maximum Force 0.028807 0.000450 NO RMS Force 0.005280 0.000300 NO Maximum Displacement 0.607670 0.001800 NO RMS Displacement 0.126516 0.001200 NO Predicted change in Energy=-5.867992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525590 0.639451 1.493608 2 6 0 0.525616 -0.639514 1.493582 3 6 0 0.773870 -1.286597 0.096546 4 6 0 2.027038 -0.768285 -0.637639 5 6 0 2.027020 0.768366 -0.637589 6 6 0 0.773811 1.286595 0.096590 7 1 0 0.175103 1.235245 2.336730 8 1 0 0.175154 -1.235358 2.336678 9 1 0 0.686929 -2.374012 0.044075 10 1 0 2.916640 -1.161971 -0.190030 11 1 0 2.916588 1.162047 -0.189916 12 1 0 0.686850 2.374011 0.044178 13 1 0 2.026606 -1.141421 -1.657079 14 1 0 2.026619 1.141566 -1.657005 15 6 0 -2.127986 -0.000024 0.306109 16 6 0 -0.279660 -0.812341 -0.680171 17 6 0 -0.279660 0.812360 -0.680128 18 1 0 -2.186518 -0.000053 1.402666 19 1 0 -0.171611 -1.287805 -1.683233 20 1 0 -0.171639 1.287856 -1.683177 21 1 0 -3.143499 -0.000019 -0.114863 22 8 0 -1.509013 1.111726 -0.147557 23 8 0 -1.509002 -1.111749 -0.147608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.278965 0.000000 3 C 2.392297 1.559504 0.000000 4 C 2.962816 2.610164 1.542111 0.000000 5 C 2.610155 2.962807 2.516388 1.536650 0.000000 6 C 1.559509 2.392296 2.573191 2.516386 1.542112 7 H 1.090260 2.085301 3.425876 4.036170 3.534706 8 H 2.085301 1.090259 2.319327 3.534713 4.036159 9 H 3.347855 2.266180 1.092147 2.199770 3.483540 10 H 3.434658 2.970607 2.165438 1.070857 2.172080 11 H 2.970561 3.434609 3.266368 2.172081 1.070854 12 H 2.266175 3.347850 3.662017 3.483533 2.199763 13 H 3.918084 3.525840 2.160006 1.085582 2.164866 14 H 3.525843 3.918093 3.246582 2.164864 1.085582 15 C 2.976668 2.976683 3.181188 4.329563 4.329557 16 C 2.735222 2.324551 1.392168 2.307511 2.796644 17 C 2.324532 2.735218 2.473614 2.796623 2.307491 18 H 2.787968 2.787982 3.482102 4.744163 4.744155 19 H 3.780572 3.316407 2.015329 2.489423 3.186721 20 H 3.316402 3.780571 3.269435 3.186698 2.489423 21 H 4.056885 4.056902 4.128650 5.253378 5.253373 22 O 2.656327 3.146410 3.320105 4.034635 3.586301 23 O 3.146403 2.656347 2.302539 3.586318 4.034645 6 7 8 9 10 6 C 0.000000 7 H 2.319336 0.000000 8 H 3.425877 2.470603 0.000000 9 H 3.662014 4.306387 2.610455 0.000000 10 H 3.266395 4.432515 3.728993 2.548620 0.000000 11 H 2.165431 3.728947 4.432459 4.186866 2.324018 12 H 1.092147 2.610454 4.306383 4.748023 4.186883 13 H 3.246554 5.002711 4.403044 2.491574 1.716046 14 H 2.160012 4.403045 5.002719 4.128890 2.872357 15 C 3.181150 3.309612 3.309640 3.691643 5.200435 16 C 2.473599 3.674386 3.080126 1.974245 3.252508 17 C 1.392117 3.080109 3.674387 3.407599 3.788735 18 H 3.482075 2.824126 2.824155 3.967133 5.470736 19 H 3.269423 4.758792 4.035181 2.213714 3.432606 20 H 2.015303 4.035177 4.758793 4.138818 4.215282 21 H 4.128609 4.306891 4.306922 4.509244 6.170986 22 O 2.302493 3.003862 3.810072 4.124228 4.975732 23 O 3.320078 3.810055 3.003887 2.540111 4.426130 11 12 13 14 15 11 H 0.000000 12 H 2.548606 0.000000 13 H 2.872386 4.128860 0.000000 14 H 1.716046 2.491570 2.282988 0.000000 15 C 5.200402 3.691606 4.734716 4.734743 0.000000 16 C 3.788741 3.407589 2.526164 3.176614 2.246980 17 C 3.252475 1.974212 3.176564 2.526180 2.246985 18 H 5.470693 3.967104 5.330589 5.330610 1.098118 19 H 4.215299 4.138817 2.203241 3.276392 3.072990 20 H 3.432609 2.213706 3.276332 2.203275 3.072977 21 H 6.170956 4.509201 5.514637 5.514666 1.099311 22 O 4.426090 2.540067 4.456000 3.844479 1.350900 23 O 4.975720 4.124205 3.844465 4.456043 1.350900 16 17 18 19 20 16 C 0.000000 17 C 1.624701 0.000000 18 H 2.938389 2.938393 0.000000 19 H 1.115291 2.329934 3.903964 0.000000 20 H 2.329918 1.115290 3.903956 2.575661 0.000000 21 H 3.030019 3.030026 1.794076 3.598652 3.598636 22 O 2.344573 1.372793 2.024415 3.147173 2.043947 23 O 1.372789 2.344580 2.024412 2.043956 3.147160 21 22 23 21 H 0.000000 22 O 1.977016 0.000000 23 O 1.977017 2.223475 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279402 0.639476 1.516359 2 6 0 0.279417 -0.639489 1.516359 3 6 0 0.691778 -1.286601 0.158692 4 6 0 2.023257 -0.768313 -0.421522 5 6 0 2.023249 0.768337 -0.421501 6 6 0 0.691741 1.286590 0.158682 7 1 0 -0.168704 1.235289 2.311893 8 1 0 -0.168673 -1.235314 2.311892 9 1 0 0.611670 -2.374016 0.096289 10 1 0 2.853418 -1.161998 0.128551 11 1 0 2.853377 1.162019 0.128615 12 1 0 0.611630 2.374007 0.096296 13 1 0 2.143862 -1.141469 -1.433795 14 1 0 2.143889 1.141518 -1.433761 15 6 0 -2.214420 0.000000 0.022213 16 6 0 -0.262076 -0.812351 -0.737625 17 6 0 -0.262064 0.812350 -0.737611 18 1 0 -2.402731 -0.000007 1.104064 19 1 0 -0.035703 -1.287836 -1.720755 20 1 0 -0.035710 1.287826 -1.720749 21 1 0 -3.172768 0.000005 -0.516353 22 8 0 -1.545950 1.111737 -0.354774 23 8 0 -1.545957 -1.111738 -0.354783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0923442 1.2945082 1.1663721 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 697.7787629534 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= 7.15D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998720 0.000002 0.050576 0.000001 Ang= 5.80 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) = -500.519635194 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011976086 0.083638787 -0.008027922 2 6 0.011980495 -0.083639329 -0.008030771 3 6 0.056165016 -0.022481382 0.054800226 4 6 0.003582877 -0.001219231 0.008439684 5 6 0.003580538 0.001217522 0.008437547 6 6 0.056204124 0.022496935 0.054829096 7 1 0.005658677 0.001768784 -0.001675962 8 1 0.005658633 -0.001768281 -0.001675262 9 1 0.010140482 -0.004352698 0.013289631 10 1 0.013912816 -0.004420658 0.008887114 11 1 0.013914242 0.004420916 0.008888710 12 1 0.010139772 0.004352787 0.013289480 13 1 -0.002363316 -0.004133236 -0.006394695 14 1 -0.002363381 0.004133959 -0.006394419 15 6 -0.058613907 -0.000000376 0.017697236 16 6 -0.044174630 0.048512807 -0.077143649 17 6 -0.044214397 -0.048527843 -0.077173986 18 1 -0.000592851 0.000000104 0.004686147 19 1 -0.010167520 0.012117197 0.000629245 20 1 -0.010165294 -0.012116229 0.000628410 21 1 -0.007142797 -0.000000213 0.005801175 22 8 -0.011559662 0.043964208 -0.006892190 23 8 -0.011556004 -0.043964529 -0.006894845 ------------------------------------------------------------------- Cartesian Forces: Max 0.083639329 RMS 0.029093246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126321515 RMS 0.018027883 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 3.64D-02 DEPred=-5.87D-02 R=-6.20D-01 Trust test=-6.20D-01 RLast= 1.14D+00 DXMaxT set to 7.14D-01 ITU= -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58594. Iteration 1 RMS(Cart)= 0.05028666 RMS(Int)= 0.01884227 Iteration 2 RMS(Cart)= 0.03076630 RMS(Int)= 0.00037670 Iteration 3 RMS(Cart)= 0.00019416 RMS(Int)= 0.00032850 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00032850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41689 0.07293 0.06692 0.00000 0.06769 2.48459 R2 2.94704 -0.01668 -0.09077 0.00000 -0.09044 2.85660 R3 2.06029 -0.00215 -0.00494 0.00000 -0.00494 2.05535 R4 2.94704 -0.01668 -0.09077 0.00000 -0.09044 2.85660 R5 2.06029 -0.00215 -0.00494 0.00000 -0.00494 2.05535 R6 2.91417 0.00784 -0.00944 0.00000 -0.00932 2.90485 R7 2.06386 0.00289 -0.00028 0.00000 -0.00028 2.06358 R8 2.63082 0.12628 0.36996 0.00000 0.36960 3.00041 R9 2.90385 0.01200 0.01761 0.00000 0.01796 2.92181 R10 2.02363 0.01690 0.04383 0.00000 0.04383 2.06746 R11 2.05145 0.00743 0.02118 0.00000 0.02118 2.07263 R12 2.91417 0.00784 -0.00943 0.00000 -0.00931 2.90486 R13 2.02362 0.01690 0.04384 0.00000 0.04384 2.06746 R14 2.05145 0.00743 0.02118 0.00000 0.02118 2.07263 R15 2.06386 0.00289 -0.00027 0.00000 -0.00027 2.06358 R16 2.63072 0.12632 0.36995 0.00000 0.36959 3.00031 R17 2.07514 0.00471 0.01092 0.00000 0.01092 2.08606 R18 2.07740 0.00438 0.00640 0.00000 0.00640 2.08380 R19 2.55283 0.04431 0.11142 0.00000 0.11104 2.66387 R20 2.55283 0.04431 0.11142 0.00000 0.11104 2.66388 R21 3.07024 -0.00920 -0.09517 0.00000 -0.09583 2.97441 R22 2.10760 -0.00672 -0.02899 0.00000 -0.02899 2.07860 R23 2.59420 0.04598 0.06005 0.00000 0.06017 2.65436 R24 2.10759 -0.00672 -0.02899 0.00000 -0.02899 2.07861 R25 2.59420 0.04598 0.06005 0.00000 0.06017 2.65438 A1 1.99868 -0.00222 0.01271 0.00000 0.01300 2.01168 A2 2.14897 0.00428 -0.01631 0.00000 -0.01626 2.13270 A3 2.11431 -0.00146 -0.00297 0.00000 -0.00297 2.11134 A4 1.99868 -0.00222 0.01271 0.00000 0.01300 2.01169 A5 2.14897 0.00427 -0.01631 0.00000 -0.01626 2.13270 A6 2.11431 -0.00146 -0.00297 0.00000 -0.00297 2.11133 A7 2.00027 -0.01260 0.00677 0.00000 0.00640 2.00667 A8 2.03029 -0.00219 -0.00117 0.00000 -0.00069 2.02960 A9 1.81108 0.00977 0.01005 0.00000 0.01001 1.82109 A10 1.95678 0.00120 0.02034 0.00000 0.02062 1.97740 A11 1.80786 0.00669 -0.02868 0.00000 -0.02825 1.77961 A12 1.82568 0.00101 -0.01660 0.00000 -0.01710 1.80859 A13 1.91355 0.00545 0.00819 0.00000 0.00885 1.92239 A14 1.93106 -0.00125 -0.00510 0.00000 -0.00530 1.92576 A15 1.90841 -0.00358 -0.00414 0.00000 -0.00429 1.90412 A16 1.94726 -0.00223 -0.01365 0.00000 -0.01403 1.93323 A17 1.92170 -0.00052 0.00883 0.00000 0.00881 1.93051 A18 1.84055 0.00183 0.00577 0.00000 0.00586 1.84640 A19 1.91354 0.00545 0.00819 0.00000 0.00884 1.92239 A20 1.94726 -0.00223 -0.01365 0.00000 -0.01403 1.93323 A21 1.92170 -0.00052 0.00883 0.00000 0.00881 1.93051 A22 1.93105 -0.00125 -0.00510 0.00000 -0.00530 1.92575 A23 1.90842 -0.00358 -0.00414 0.00000 -0.00429 1.90412 A24 1.84055 0.00183 0.00577 0.00000 0.00586 1.84641 A25 2.00026 -0.01260 0.00677 0.00000 0.00639 2.00665 A26 2.03028 -0.00219 -0.00117 0.00000 -0.00069 2.02959 A27 1.81110 0.00977 0.01006 0.00000 0.01002 1.82111 A28 1.95676 0.00120 0.02035 0.00000 0.02063 1.97739 A29 1.80788 0.00669 -0.02867 0.00000 -0.02824 1.77963 A30 1.82570 0.00102 -0.01661 0.00000 -0.01711 1.80859 A31 1.91045 -0.00456 -0.03179 0.00000 -0.03183 1.87862 A32 1.93884 0.00344 0.00178 0.00000 0.00182 1.94066 A33 1.93884 0.00344 0.00178 0.00000 0.00182 1.94065 A34 1.86990 0.00960 0.02719 0.00000 0.02741 1.89731 A35 1.86990 0.00960 0.02719 0.00000 0.02741 1.89731 A36 1.93321 -0.02094 -0.02456 0.00000 -0.02507 1.90813 A37 1.91840 -0.00599 -0.01639 0.00000 -0.01696 1.90144 A38 1.85796 0.00760 -0.05229 0.00000 -0.05180 1.80616 A39 1.96811 0.00495 -0.00214 0.00000 -0.00225 1.96585 A40 2.01124 -0.00598 0.00185 0.00000 0.00326 2.01449 A41 1.79065 0.00626 0.04092 0.00000 0.04152 1.83218 A42 1.92057 -0.00708 0.02665 0.00000 0.02687 1.94743 A43 1.91843 -0.00600 -0.01639 0.00000 -0.01696 1.90147 A44 1.85799 0.00761 -0.05229 0.00000 -0.05180 1.80619 A45 1.96810 0.00495 -0.00213 0.00000 -0.00225 1.96585 A46 2.01122 -0.00597 0.00185 0.00000 0.00325 2.01447 A47 1.79064 0.00626 0.04092 0.00000 0.04152 1.83217 A48 1.92055 -0.00708 0.02665 0.00000 0.02687 1.94742 A49 1.94028 0.00455 -0.02482 0.00000 -0.02495 1.91533 A50 1.94028 0.00455 -0.02482 0.00000 -0.02494 1.91533 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -2.92348 -0.00273 0.02972 0.00000 0.02955 -2.89393 D3 2.92349 0.00273 -0.02972 0.00000 -0.02955 2.89394 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.90824 -0.00601 0.03144 0.00000 0.03174 -0.87651 D6 3.04462 0.00860 -0.00797 0.00000 -0.00771 3.03691 D7 1.05039 0.00206 0.00632 0.00000 0.00696 1.05735 D8 2.44669 -0.00947 0.06280 0.00000 0.06276 2.50945 D9 0.11637 0.00514 0.02339 0.00000 0.02331 0.13968 D10 -1.87787 -0.00141 0.03768 0.00000 0.03799 -1.83988 D11 0.90822 0.00601 -0.03145 0.00000 -0.03174 0.87648 D12 -3.04460 -0.00860 0.00796 0.00000 0.00770 -3.03690 D13 -1.05038 -0.00206 -0.00632 0.00000 -0.00696 -1.05735 D14 -2.44670 0.00947 -0.06280 0.00000 -0.06276 -2.50946 D15 -0.11633 -0.00514 -0.02340 0.00000 -0.02332 -0.13965 D16 1.87788 0.00140 -0.03768 0.00000 -0.03798 1.83990 D17 -0.86581 -0.00899 0.03213 0.00000 0.03232 -0.83349 D18 1.28919 -0.00891 0.01703 0.00000 0.01706 1.30625 D19 -2.97422 -0.00950 0.01871 0.00000 0.01863 -2.95559 D20 3.05332 0.00622 0.00329 0.00000 0.00363 3.05695 D21 -1.07487 0.00630 -0.01182 0.00000 -0.01163 -1.08650 D22 0.94491 0.00571 -0.01014 0.00000 -0.01006 0.93485 D23 1.09471 0.00093 0.02994 0.00000 0.03024 1.12494 D24 -3.03348 0.00102 0.01484 0.00000 0.01497 -3.01851 D25 -1.01370 0.00042 0.01652 0.00000 0.01654 -0.99716 D26 0.99658 0.00003 -0.01219 0.00000 -0.01229 0.98429 D27 -3.09730 -0.00607 -0.04904 0.00000 -0.04957 3.13631 D28 -0.98966 -0.00684 -0.05102 0.00000 -0.05148 -1.04114 D29 -1.09809 0.00711 -0.01167 0.00000 -0.01158 -1.10967 D30 1.09121 0.00101 -0.04852 0.00000 -0.04887 1.04235 D31 -3.08434 0.00024 -0.05050 0.00000 -0.05078 -3.13511 D32 3.13271 0.00255 -0.01654 0.00000 -0.01628 3.11643 D33 -0.96116 -0.00355 -0.05338 0.00000 -0.05357 -1.01473 D34 1.14647 -0.00432 -0.05536 0.00000 -0.05548 1.09100 D35 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D36 2.14540 0.00072 -0.01007 0.00000 -0.01011 2.13529 D37 -2.10038 0.00130 -0.00586 0.00000 -0.00598 -2.10636 D38 -2.14547 -0.00072 0.01007 0.00000 0.01011 -2.13536 D39 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D40 2.03737 0.00058 0.00420 0.00000 0.00413 2.04150 D41 2.10030 -0.00130 0.00587 0.00000 0.00599 2.10629 D42 -2.03745 -0.00058 -0.00420 0.00000 -0.00412 -2.04158 D43 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D44 0.86587 0.00899 -0.03213 0.00000 -0.03232 0.83354 D45 -3.05331 -0.00622 -0.00329 0.00000 -0.00362 -3.05694 D46 -1.09468 -0.00093 -0.02995 0.00000 -0.03024 -1.12492 D47 -1.28913 0.00891 -0.01702 0.00000 -0.01706 -1.30619 D48 1.07488 -0.00630 0.01182 0.00000 0.01164 1.08652 D49 3.03351 -0.00101 -0.01484 0.00000 -0.01497 3.01854 D50 2.97427 0.00950 -0.01871 0.00000 -0.01863 2.95564 D51 -0.94491 -0.00571 0.01014 0.00000 0.01007 -0.93484 D52 1.01373 -0.00042 -0.01652 0.00000 -0.01654 0.99718 D53 -0.99657 -0.00003 0.01219 0.00000 0.01229 -0.98428 D54 3.09730 0.00607 0.04904 0.00000 0.04958 -3.13630 D55 0.98967 0.00684 0.05102 0.00000 0.05148 1.04116 D56 1.09811 -0.00711 0.01167 0.00000 0.01158 1.10969 D57 -1.09121 -0.00101 0.04852 0.00000 0.04887 -1.04234 D58 3.08435 -0.00024 0.05050 0.00000 0.05078 3.13513 D59 -3.13270 -0.00255 0.01653 0.00000 0.01628 -3.11642 D60 0.96117 0.00355 0.05339 0.00000 0.05357 1.01474 D61 -1.14646 0.00432 0.05536 0.00000 0.05548 -1.09098 D62 1.92918 -0.00375 0.02413 0.00000 0.02409 1.95327 D63 -2.26817 -0.00139 0.00317 0.00000 0.00331 -2.26486 D64 -0.23432 0.00444 0.03778 0.00000 0.03820 -0.19611 D65 -1.92919 0.00375 -0.02413 0.00000 -0.02409 -1.95329 D66 2.26816 0.00139 -0.00317 0.00000 -0.00331 2.26485 D67 0.23431 -0.00444 -0.03778 0.00000 -0.03821 0.19610 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 2.09882 0.00124 -0.07679 0.00000 -0.07670 2.02212 D70 -2.09749 -0.00638 -0.01200 0.00000 -0.01202 -2.10951 D71 -2.09880 -0.00124 0.07679 0.00000 0.07670 -2.02210 D72 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D73 2.08690 -0.00762 0.06479 0.00000 0.06468 2.15158 D74 2.09747 0.00638 0.01200 0.00000 0.01202 2.10949 D75 -2.08688 0.00761 -0.06480 0.00000 -0.06468 -2.15156 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 1.92714 -0.00073 0.02320 0.00000 0.02244 1.94959 D78 -0.13556 0.00028 0.01885 0.00000 0.01864 -0.11692 D79 -2.28456 0.00725 -0.02649 0.00000 -0.02639 -2.31095 D80 -1.92715 0.00074 -0.02320 0.00000 -0.02244 -1.94960 D81 0.13557 -0.00028 -0.01885 0.00000 -0.01864 0.11693 D82 2.28454 -0.00725 0.02649 0.00000 0.02639 2.31093 Item Value Threshold Converged? Maximum Force 0.126322 0.000450 NO RMS Force 0.018028 0.000300 NO Maximum Displacement 0.354209 0.001800 NO RMS Displacement 0.073999 0.001200 NO Predicted change in Energy=-3.591700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635194 0.657362 1.506746 2 6 0 0.635218 -0.657425 1.506718 3 6 0 0.852015 -1.302478 0.156912 4 6 0 2.062725 -0.773037 -0.628455 5 6 0 2.062706 0.773118 -0.628405 6 6 0 0.851954 1.302474 0.156957 7 1 0 0.270920 1.236834 2.352019 8 1 0 0.270970 -1.236949 2.351967 9 1 0 0.754478 -2.389456 0.119088 10 1 0 2.992239 -1.160938 -0.201267 11 1 0 2.992191 1.161017 -0.201154 12 1 0 0.754389 2.389452 0.119186 13 1 0 2.021749 -1.159086 -1.654242 14 1 0 2.021758 1.159229 -1.654169 15 6 0 -2.285970 -0.000023 0.266001 16 6 0 -0.363433 -0.786986 -0.725078 17 6 0 -0.363432 0.787006 -0.725033 18 1 0 -2.373957 -0.000053 1.366386 19 1 0 -0.189053 -1.259146 -1.703110 20 1 0 -0.189077 1.259200 -1.703055 21 1 0 -3.306864 -0.000019 -0.150800 22 8 0 -1.610943 1.149957 -0.191195 23 8 0 -1.610930 -1.149976 -0.191249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314787 0.000000 3 C 2.389568 1.511645 0.000000 4 C 2.939893 2.571012 1.537181 0.000000 5 C 2.571004 2.939886 2.527963 1.546155 0.000000 6 C 1.511650 2.389568 2.604952 2.527960 1.537183 7 H 1.087644 2.106054 3.406504 4.016636 3.508341 8 H 2.106055 1.087644 2.271601 3.508349 4.016629 9 H 3.350063 2.222537 1.092000 2.209783 3.503153 10 H 3.432082 2.954028 2.174599 1.094053 2.187933 11 H 2.953985 3.432037 3.282891 2.187935 1.094053 12 H 2.222536 3.350061 3.693413 3.503148 2.209779 13 H 3.900495 3.487950 2.160813 1.096791 2.188019 14 H 3.487953 3.900505 3.272357 2.188018 1.096791 15 C 3.241111 3.241126 3.399300 4.506523 4.506517 16 C 2.839794 2.448469 1.587751 2.428121 2.886074 17 C 2.448448 2.839789 2.573147 2.886053 2.428101 18 H 3.083323 3.083337 3.683210 4.925550 4.925543 19 H 3.828258 3.368157 2.131990 2.541985 3.217997 20 H 3.368153 3.828258 3.332498 3.217975 2.541983 21 H 4.326595 4.326611 4.368908 5.445933 5.445928 22 O 2.858458 3.345860 3.493104 4.169525 3.718717 23 O 3.345853 2.858476 2.492102 3.718732 4.169532 6 7 8 9 10 6 C 0.000000 7 H 2.271609 0.000000 8 H 3.406505 2.473783 0.000000 9 H 3.693410 4.285999 2.558867 0.000000 10 H 3.282917 4.435556 3.732302 2.572830 0.000000 11 H 2.174596 3.732258 4.435505 4.209011 2.321955 12 H 1.092001 2.558870 4.285999 4.778908 4.209030 13 H 3.272328 4.985574 4.372756 2.502895 1.747281 14 H 2.160819 4.372757 4.985585 4.164566 2.904468 15 C 3.399258 3.524057 3.524086 3.869793 5.424533 16 C 2.573128 3.737214 3.173820 2.128438 3.416833 17 C 1.587695 3.173798 3.737217 3.471624 3.915271 18 H 3.683178 3.081677 3.081707 4.129419 5.709750 19 H 3.332482 4.783885 4.081147 2.342703 3.519345 20 H 2.131962 4.081143 4.783890 4.186071 4.270036 21 H 4.368863 4.538110 4.538142 4.719824 6.405386 22 O 2.492053 3.164947 3.963153 4.268364 5.150691 23 O 3.493072 3.963134 3.164974 2.688452 4.603193 11 12 13 14 15 11 H 0.000000 12 H 2.572825 0.000000 13 H 2.904496 4.164536 0.000000 14 H 1.747283 2.502890 2.318315 0.000000 15 C 5.424503 3.869745 4.856665 4.856691 0.000000 16 C 3.915281 3.471608 2.586676 3.215603 2.301673 17 C 3.416802 2.128394 3.215554 2.586692 2.301677 18 H 5.709712 4.129382 5.458001 5.458022 1.103898 19 H 4.270055 4.186061 2.213604 3.276983 3.140040 20 H 3.519348 2.342682 3.276925 2.213634 3.140030 21 H 6.405359 4.719770 5.656667 5.656694 1.102699 22 O 4.603158 2.688397 4.546276 3.916235 1.409661 23 O 5.150680 4.268331 3.916221 4.546316 1.409662 16 17 18 19 20 16 C 0.000000 17 C 1.573992 0.000000 18 H 3.005943 3.005946 0.000000 19 H 1.099950 2.274594 3.972522 0.000000 20 H 2.274580 1.099952 3.972517 2.518345 0.000000 21 H 3.100467 3.100475 1.781058 3.703487 3.703475 22 O 2.364965 1.404635 2.081051 3.179848 2.078307 23 O 1.404629 2.364969 2.081048 2.078311 3.179835 21 22 23 21 H 0.000000 22 O 2.049445 0.000000 23 O 2.049446 2.299933 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.493315 0.657384 1.520656 2 6 0 0.493331 -0.657403 1.520651 3 6 0 0.784808 -1.302481 0.184992 4 6 0 2.037300 -0.773062 -0.531880 5 6 0 2.037291 0.773093 -0.531859 6 6 0 0.784765 1.302471 0.184989 7 1 0 0.082630 1.236873 2.344366 8 1 0 0.082664 -1.236910 2.344359 9 1 0 0.689515 -2.389459 0.141824 10 1 0 2.941632 -1.160962 -0.053685 11 1 0 2.941596 1.160993 -0.053614 12 1 0 0.689458 2.389449 0.141835 13 1 0 2.053396 -1.159129 -1.558352 14 1 0 2.053420 1.159187 -1.558319 15 6 0 -2.354380 -0.000002 0.119485 16 6 0 -0.379738 -0.786996 -0.763196 17 6 0 -0.379726 0.786997 -0.763179 18 1 0 -2.503388 -0.000013 1.213280 19 1 0 -0.151273 -1.259174 -1.730017 20 1 0 -0.151280 1.259172 -1.730007 21 1 0 -3.350530 0.000002 -0.353411 22 8 0 -1.654976 1.149965 -0.299506 23 8 0 -1.654979 -1.149968 -0.299521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268320 1.1862813 1.0791793 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 677.6638743945 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= 9.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 0.000001 0.019270 0.000000 Ang= 2.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999509 -0.000001 -0.031322 -0.000001 Ang= -3.59 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.570301513 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002335452 0.033243919 -0.002373079 2 6 0.002338301 -0.033244411 -0.002373181 3 6 -0.025282793 0.008790902 -0.011695199 4 6 0.010524215 -0.004971884 0.006262599 5 6 0.010522622 0.004971368 0.006262454 6 6 -0.025267498 -0.008784583 -0.011685530 7 1 0.005556591 0.002010710 0.000529335 8 1 0.005556676 -0.002010140 0.000529458 9 1 0.007423806 -0.001866389 0.007634516 10 1 0.000890224 0.000377642 0.001295496 11 1 0.000890457 -0.000377790 0.001295459 12 1 0.007424045 0.001866099 0.007635007 13 1 -0.000585142 -0.000711051 0.000074632 14 1 -0.000585189 0.000711224 0.000074687 15 6 -0.013618629 0.000000000 -0.000236080 16 6 0.018568109 0.008088870 0.003667623 17 6 0.018551717 -0.008095152 0.003655130 18 1 0.005161095 0.000000246 -0.001625384 19 1 -0.011014496 0.005225090 -0.003021533 20 1 -0.011013309 -0.005224569 -0.003020784 21 1 0.001692644 -0.000000023 -0.000438399 22 8 -0.005034877 0.001483511 -0.001223304 23 8 -0.005034020 -0.001483591 -0.001223923 ------------------------------------------------------------------- Cartesian Forces: Max 0.033244411 RMS 0.009353420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025142542 RMS 0.003705489 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 ITU= 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00589 0.01072 0.01293 0.02153 Eigenvalues --- 0.02184 0.02351 0.02532 0.03303 0.03423 Eigenvalues --- 0.04054 0.04202 0.04866 0.04968 0.05200 Eigenvalues --- 0.05285 0.05967 0.06114 0.06277 0.06757 Eigenvalues --- 0.06917 0.07129 0.07961 0.07978 0.08041 Eigenvalues --- 0.08057 0.09064 0.09520 0.10004 0.10561 Eigenvalues --- 0.11198 0.11890 0.12191 0.12295 0.12638 Eigenvalues --- 0.15031 0.15491 0.17160 0.19493 0.19762 Eigenvalues --- 0.23490 0.25735 0.28519 0.31031 0.32464 Eigenvalues --- 0.32470 0.33052 0.33060 0.33954 0.34510 Eigenvalues --- 0.34603 0.34903 0.34952 0.35277 0.35304 Eigenvalues --- 0.36653 0.36824 0.36991 0.40747 0.41378 Eigenvalues --- 0.41703 0.43531 0.61015 RFO step: Lambda=-2.08162067D-02 EMin= 2.36004668D-03 Quartic linear search produced a step of -0.01288. Iteration 1 RMS(Cart)= 0.06479822 RMS(Int)= 0.00478408 Iteration 2 RMS(Cart)= 0.00468071 RMS(Int)= 0.00255063 Iteration 3 RMS(Cart)= 0.00002157 RMS(Int)= 0.00255059 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00255059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48459 0.02514 0.00060 0.01921 0.02205 2.50664 R2 2.85660 -0.00709 -0.00083 0.03276 0.03284 2.88945 R3 2.05535 -0.00038 -0.00005 -0.00437 -0.00441 2.05094 R4 2.85660 -0.00709 -0.00083 0.03276 0.03284 2.88944 R5 2.05535 -0.00038 -0.00004 -0.00437 -0.00441 2.05094 R6 2.90485 0.00377 -0.00009 0.01906 0.01909 2.92394 R7 2.06358 0.00093 0.00000 0.00498 0.00498 2.06856 R8 3.00041 0.00347 0.00337 -0.20063 -0.19809 2.80233 R9 2.92181 0.00280 0.00016 0.01291 0.01342 2.93523 R10 2.06746 0.00113 0.00040 0.03464 0.03504 2.10250 R11 2.07263 0.00020 0.00019 0.01727 0.01747 2.09010 R12 2.90486 0.00376 -0.00009 0.01906 0.01909 2.92395 R13 2.06746 0.00113 0.00040 0.03465 0.03505 2.10251 R14 2.07263 0.00020 0.00019 0.01727 0.01747 2.09010 R15 2.06358 0.00093 0.00000 0.00498 0.00498 2.06857 R16 3.00031 0.00349 0.00337 -0.20052 -0.19798 2.80233 R17 2.08606 -0.00203 0.00010 0.02098 0.02108 2.10715 R18 2.08380 -0.00140 0.00006 0.01420 0.01425 2.09805 R19 2.66387 0.00144 0.00102 0.07233 0.07236 2.73623 R20 2.66388 0.00144 0.00102 0.07233 0.07236 2.73624 R21 2.97441 -0.00637 -0.00086 0.08918 0.08695 3.06137 R22 2.07860 -0.00130 -0.00026 -0.00662 -0.00689 2.07172 R23 2.65436 0.00689 0.00055 0.06727 0.06813 2.72249 R24 2.07861 -0.00130 -0.00026 -0.00662 -0.00688 2.07173 R25 2.65438 0.00689 0.00055 0.06728 0.06813 2.72250 A1 2.01168 -0.00264 0.00011 -0.02118 -0.02267 1.98901 A2 2.13270 0.00273 -0.00015 0.02089 0.02169 2.15440 A3 2.11134 0.00007 -0.00003 0.00120 0.00194 2.11328 A4 2.01169 -0.00264 0.00011 -0.02117 -0.02267 1.98902 A5 2.13270 0.00273 -0.00015 0.02089 0.02169 2.15440 A6 2.11133 0.00007 -0.00003 0.00120 0.00194 2.11327 A7 2.00667 -0.00390 0.00007 -0.07436 -0.08211 1.92455 A8 2.02960 -0.00267 -0.00002 -0.04793 -0.05469 1.97492 A9 1.82109 0.00222 0.00009 0.06946 0.07209 1.89318 A10 1.97740 -0.00104 0.00018 -0.02543 -0.03354 1.94386 A11 1.77961 0.00405 -0.00027 0.06776 0.07081 1.85042 A12 1.80859 0.00405 -0.00014 0.06211 0.06254 1.87113 A13 1.92239 0.00001 0.00007 -0.01618 -0.01735 1.90504 A14 1.92576 0.00000 -0.00004 0.01477 0.01516 1.94092 A15 1.90412 -0.00050 -0.00004 -0.01764 -0.01737 1.88675 A16 1.93323 0.00146 -0.00012 -0.00038 -0.00069 1.93254 A17 1.93051 -0.00134 0.00008 0.00723 0.00796 1.93848 A18 1.84640 0.00034 0.00005 0.01324 0.01315 1.85955 A19 1.92239 0.00001 0.00007 -0.01619 -0.01736 1.90503 A20 1.93323 0.00146 -0.00012 -0.00038 -0.00069 1.93254 A21 1.93051 -0.00134 0.00008 0.00723 0.00796 1.93848 A22 1.92575 0.00000 -0.00004 0.01477 0.01516 1.94091 A23 1.90412 -0.00050 -0.00004 -0.01764 -0.01737 1.88676 A24 1.84641 0.00034 0.00005 0.01324 0.01315 1.85955 A25 2.00665 -0.00390 0.00007 -0.07435 -0.08211 1.92454 A26 2.02959 -0.00267 -0.00002 -0.04793 -0.05468 1.97492 A27 1.82111 0.00222 0.00009 0.06944 0.07207 1.89318 A28 1.97739 -0.00104 0.00018 -0.02543 -0.03354 1.94385 A29 1.77963 0.00405 -0.00027 0.06775 0.07080 1.85043 A30 1.80859 0.00405 -0.00014 0.06211 0.06254 1.87113 A31 1.87862 0.00293 -0.00029 -0.06571 -0.06589 1.81274 A32 1.94066 -0.00054 0.00002 0.01165 0.01133 1.95199 A33 1.94065 -0.00054 0.00002 0.01165 0.01133 1.95198 A34 1.89731 0.00067 0.00024 0.03282 0.03379 1.93109 A35 1.89731 0.00067 0.00024 0.03282 0.03379 1.93109 A36 1.90813 -0.00303 -0.00022 -0.02218 -0.02291 1.88522 A37 1.90144 0.00169 -0.00014 -0.00372 -0.00515 1.89629 A38 1.80616 0.00515 -0.00048 0.12340 0.12322 1.92938 A39 1.96585 0.00039 -0.00002 0.07065 0.06903 2.03489 A40 2.01449 -0.00428 0.00000 -0.14567 -0.14599 1.86851 A41 1.83218 0.00009 0.00036 -0.00782 -0.00773 1.82445 A42 1.94743 -0.00300 0.00024 -0.03402 -0.04649 1.90094 A43 1.90147 0.00168 -0.00014 -0.00374 -0.00517 1.89630 A44 1.80619 0.00515 -0.00048 0.12339 0.12320 1.92939 A45 1.96585 0.00040 -0.00002 0.07065 0.06903 2.03488 A46 2.01447 -0.00428 0.00000 -0.14566 -0.14597 1.86850 A47 1.83217 0.00010 0.00036 -0.00782 -0.00772 1.82445 A48 1.94742 -0.00300 0.00024 -0.03401 -0.04648 1.90094 A49 1.91533 0.00134 -0.00022 0.01745 0.01788 1.93321 A50 1.91533 0.00134 -0.00022 0.01746 0.01788 1.93321 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -2.89393 -0.00067 0.00027 -0.00381 -0.00406 -2.89800 D3 2.89394 0.00067 -0.00027 0.00380 0.00405 2.89799 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 -0.87651 -0.00653 0.00028 -0.11975 -0.11575 -0.99226 D6 3.03691 0.00293 -0.00008 0.06602 0.06390 3.10081 D7 1.05735 -0.00214 0.00005 -0.03117 -0.03038 1.02697 D8 2.50945 -0.00761 0.00057 -0.12660 -0.12287 2.38658 D9 0.13968 0.00185 0.00021 0.05917 0.05678 0.19646 D10 -1.83988 -0.00321 0.00034 -0.03802 -0.03750 -1.87738 D11 0.87648 0.00653 -0.00028 0.11976 0.11576 0.99224 D12 -3.03690 -0.00293 0.00008 -0.06605 -0.06392 -3.10082 D13 -1.05735 0.00213 -0.00005 0.03115 0.03036 -1.02699 D14 -2.50946 0.00761 -0.00057 0.12661 0.12288 -2.38658 D15 -0.13965 -0.00185 -0.00021 -0.05919 -0.05680 -0.19645 D16 1.83990 0.00321 -0.00034 0.03801 0.03748 1.87738 D17 -0.83349 -0.00736 0.00029 -0.11427 -0.11050 -0.94399 D18 1.30625 -0.00552 0.00015 -0.11573 -0.11305 1.19320 D19 -2.95559 -0.00539 0.00017 -0.10164 -0.09886 -3.05445 D20 3.05695 0.00248 0.00003 0.07502 0.07460 3.13155 D21 -1.08650 0.00433 -0.00011 0.07356 0.07206 -1.01444 D22 0.93485 0.00445 -0.00009 0.08765 0.08624 1.02109 D23 1.12494 -0.00399 0.00027 -0.02350 -0.02303 1.10191 D24 -3.01851 -0.00214 0.00013 -0.02496 -0.02557 -3.04408 D25 -0.99716 -0.00202 0.00015 -0.01088 -0.01139 -1.00855 D26 0.98429 0.00093 -0.00011 -0.01334 -0.01351 0.97078 D27 3.13631 -0.00031 -0.00044 -0.11627 -0.12000 3.01632 D28 -1.04114 -0.00048 -0.00046 -0.04274 -0.04263 -1.08378 D29 -1.10967 0.00268 -0.00011 0.01325 0.01365 -1.09602 D30 1.04235 0.00144 -0.00044 -0.08969 -0.09283 0.94951 D31 -3.13511 0.00127 -0.00046 -0.01616 -0.01547 3.13261 D32 3.11643 0.00076 -0.00015 -0.00797 -0.00745 3.10898 D33 -1.01473 -0.00048 -0.00048 -0.11091 -0.11394 -1.12867 D34 1.09100 -0.00066 -0.00050 -0.03738 -0.03657 1.05442 D35 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D36 2.13529 0.00099 -0.00009 0.00740 0.00689 2.14217 D37 -2.10636 0.00149 -0.00005 0.02797 0.02774 -2.07862 D38 -2.13536 -0.00099 0.00009 -0.00739 -0.00688 -2.14224 D39 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D40 2.04150 0.00050 0.00004 0.02057 0.02085 2.06235 D41 2.10629 -0.00148 0.00005 -0.02796 -0.02772 2.07856 D42 -2.04158 -0.00050 -0.00004 -0.02056 -0.02084 -2.06242 D43 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D44 0.83354 0.00736 -0.00029 0.11426 0.11049 0.94404 D45 -3.05694 -0.00248 -0.00003 -0.07500 -0.07458 -3.13152 D46 -1.12492 0.00399 -0.00027 0.02353 0.02305 -1.10186 D47 -1.30619 0.00551 -0.00015 0.11572 0.11304 -1.19315 D48 1.08652 -0.00433 0.00011 -0.07354 -0.07204 1.01448 D49 3.01854 0.00214 -0.00013 0.02498 0.02560 3.04413 D50 2.95564 0.00539 -0.00017 0.10163 0.09885 3.05450 D51 -0.93484 -0.00445 0.00009 -0.08763 -0.08622 -1.02106 D52 0.99718 0.00202 -0.00015 0.01090 0.01141 1.00860 D53 -0.98428 -0.00093 0.00011 0.01334 0.01351 -0.97077 D54 -3.13630 0.00031 0.00044 0.11627 0.12000 -3.01630 D55 1.04116 0.00048 0.00046 0.04274 0.04263 1.08379 D56 1.10969 -0.00268 0.00011 -0.01325 -0.01366 1.09603 D57 -1.04234 -0.00144 0.00044 0.08968 0.09283 -0.94951 D58 3.13513 -0.00127 0.00046 0.01615 0.01546 -3.13260 D59 -3.11642 -0.00076 0.00015 0.00797 0.00745 -3.10897 D60 1.01474 0.00048 0.00048 0.11091 0.11394 1.12868 D61 -1.09098 0.00066 0.00050 0.03737 0.03657 -1.05442 D62 1.95327 -0.00373 0.00022 -0.00526 -0.00480 1.94847 D63 -2.26486 -0.00004 0.00003 -0.05844 -0.05809 -2.32294 D64 -0.19611 -0.00059 0.00034 -0.01248 -0.01072 -0.20683 D65 -1.95329 0.00373 -0.00022 0.00526 0.00481 -1.94848 D66 2.26485 0.00004 -0.00003 0.05845 0.05809 2.32294 D67 0.19610 0.00060 -0.00034 0.01249 0.01073 0.20683 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 2.02212 0.00507 -0.00070 0.06437 0.06191 2.08403 D70 -2.10951 -0.00139 -0.00011 -0.07683 -0.07453 -2.18404 D71 -2.02210 -0.00507 0.00070 -0.06439 -0.06193 -2.08403 D72 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D73 2.15158 -0.00646 0.00059 -0.14123 -0.13646 2.01512 D74 2.10949 0.00139 0.00011 0.07685 0.07454 2.18403 D75 -2.15156 0.00646 -0.00059 0.14121 0.13645 -2.01511 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 1.94959 0.00170 0.00022 0.01911 0.01887 1.96845 D78 -0.11692 -0.00061 0.00017 -0.00898 -0.00808 -0.12500 D79 -2.31095 0.00647 -0.00024 0.19758 0.19362 -2.11733 D80 -1.94960 -0.00169 -0.00022 -0.01910 -0.01886 -1.96846 D81 0.11693 0.00061 -0.00017 0.00897 0.00807 0.12500 D82 2.31093 -0.00647 0.00024 -0.19756 -0.19361 2.11732 Item Value Threshold Converged? Maximum Force 0.025143 0.000450 NO RMS Force 0.003705 0.000300 NO Maximum Displacement 0.309384 0.001800 NO RMS Displacement 0.065967 0.001200 NO Predicted change in Energy=-1.662825D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712210 0.663203 1.508293 2 6 0 0.712222 -0.663253 1.508258 3 6 0 0.807008 -1.284207 0.114216 4 6 0 2.074543 -0.776585 -0.613632 5 6 0 2.074541 0.776670 -0.613577 6 6 0 0.806977 1.284223 0.114274 7 1 0 0.434639 1.261216 2.370400 8 1 0 0.434672 -1.261319 2.370336 9 1 0 0.765059 -2.377969 0.126464 10 1 0 2.998446 -1.170351 -0.134860 11 1 0 2.998423 1.170412 -0.134742 12 1 0 0.765002 2.377986 0.126571 13 1 0 2.060647 -1.174115 -1.645663 14 1 0 2.060675 1.174271 -1.645581 15 6 0 -2.382522 -0.000034 0.227203 16 6 0 -0.344683 -0.809997 -0.690647 17 6 0 -0.344698 0.810009 -0.690615 18 1 0 -2.536120 -0.000060 1.331627 19 1 0 -0.243452 -1.131556 -1.733835 20 1 0 -0.243481 1.131603 -1.733797 21 1 0 -3.413511 -0.000039 -0.184741 22 8 0 -1.655891 1.171514 -0.215570 23 8 0 -1.655861 -1.171548 -0.215616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326456 0.000000 3 C 2.396840 1.529026 0.000000 4 C 2.903705 2.524120 1.547285 0.000000 5 C 2.524114 2.903700 2.526567 1.553255 0.000000 6 C 1.529030 2.396837 2.568430 2.526559 1.547287 7 H 1.085308 2.126951 3.421725 3.968169 3.439213 8 H 2.126953 1.085309 2.286752 3.439217 3.968162 9 H 3.340804 2.202816 1.094635 2.197026 3.494875 10 H 3.359873 2.860735 2.208485 1.112597 2.207638 11 H 2.860698 3.359835 3.299915 2.207643 1.112598 12 H 2.202821 3.340805 3.662455 3.494870 2.197027 13 H 3.891203 3.467917 2.163541 1.106034 2.207024 14 H 3.467920 3.891210 3.273023 2.207023 1.106034 15 C 3.414446 3.414440 3.440198 4.601680 4.601694 16 C 2.850031 2.444129 1.482927 2.420682 2.894149 17 C 2.444136 2.850021 2.521888 2.894121 2.420695 18 H 3.320057 3.320053 3.782542 5.064113 5.064122 19 H 3.826989 3.412299 2.131211 2.598839 3.204590 20 H 3.412314 3.826982 3.217890 3.204557 2.598864 21 H 4.508639 4.508633 4.421679 5.559290 5.559307 22 O 2.972875 3.456286 3.493593 4.227254 3.772324 23 O 3.456289 2.972864 2.487409 3.772310 4.227271 6 7 8 9 10 6 C 0.000000 7 H 2.286759 0.000000 8 H 3.421726 2.522535 0.000000 9 H 3.662452 4.288134 2.528048 0.000000 10 H 3.299930 4.331507 3.585697 2.552381 0.000000 11 H 2.208483 3.585662 4.331461 4.200851 2.340763 12 H 1.094638 2.528059 4.288139 4.755955 4.200871 13 H 3.272994 4.970262 4.333550 2.503648 1.778203 14 H 2.163548 4.333550 4.970269 4.175784 2.942609 15 C 3.440199 3.757717 3.757717 3.946136 5.518654 16 C 2.521899 3.777204 3.190722 2.087519 3.408118 17 C 1.482930 3.190731 3.777199 3.473094 3.925214 18 H 3.782543 3.390468 3.390471 4.243190 5.843936 19 H 3.217903 4.798949 4.161840 2.455881 3.614987 20 H 2.131225 4.161859 4.798945 4.098148 4.285520 21 H 4.421680 4.788294 4.788294 4.817868 6.518076 22 O 2.487412 3.326500 4.120199 4.310083 5.210921 23 O 3.493595 4.120195 3.326490 2.726412 4.655007 11 12 13 14 15 11 H 0.000000 12 H 2.552389 0.000000 13 H 2.942637 4.175755 0.000000 14 H 1.778207 2.503642 2.348385 0.000000 15 C 5.518651 3.946139 4.962645 4.962692 0.000000 16 C 3.925227 3.473108 2.613475 3.261129 2.377241 17 C 3.408129 2.087529 3.261066 2.613516 2.377243 18 H 5.843921 4.243191 5.601155 5.601192 1.115054 19 H 4.285547 4.098168 2.306179 3.260925 3.114744 20 H 3.615027 2.455907 3.260845 2.306238 3.114742 21 H 6.518079 4.817871 5.786118 5.786170 1.110242 22 O 4.655015 2.726418 4.621666 3.982185 1.447952 23 O 5.210919 4.310088 3.982145 4.621721 1.447954 16 17 18 19 20 16 C 0.000000 17 C 1.620006 0.000000 18 H 3.089982 3.089985 0.000000 19 H 1.096307 2.206408 3.991700 0.000000 20 H 2.206402 1.096310 3.991701 2.263159 0.000000 21 H 3.213982 3.213985 1.751910 3.705306 3.705304 22 O 2.423087 1.440687 2.131012 3.099071 2.074007 23 O 1.440681 2.423085 2.131010 2.074002 3.099063 21 22 23 21 H 0.000000 22 O 2.112514 0.000000 23 O 2.112516 2.343062 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621806 0.663238 1.514225 2 6 0 0.621797 -0.663218 1.514229 3 6 0 0.751906 -1.284215 0.123059 4 6 0 2.037506 -0.776634 -0.572415 5 6 0 2.037527 0.776621 -0.572406 6 6 0 0.751915 1.284214 0.123041 7 1 0 0.322464 1.261280 2.368996 8 1 0 0.322458 -1.261254 2.369007 9 1 0 0.709643 -2.377977 0.134271 10 1 0 2.948959 -1.170401 -0.070348 11 1 0 2.948971 1.170363 -0.070300 12 1 0 0.709659 2.377979 0.134237 13 1 0 2.049788 -1.174194 -1.604455 14 1 0 2.049851 1.174191 -1.604442 15 6 0 -2.439442 0.000010 0.155061 16 6 0 -0.378989 -0.810011 -0.710775 17 6 0 -0.378979 0.809994 -0.710790 18 1 0 -2.621008 0.000019 1.255234 19 1 0 -0.251333 -1.131603 -1.751049 20 1 0 -0.251326 1.131556 -1.751078 21 1 0 -3.459650 0.000009 -0.282904 22 8 0 -1.701794 1.171534 -0.269171 23 8 0 -1.701801 -1.171528 -0.269147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0281741 1.1524925 1.0456565 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 672.3326716422 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= 9.30D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.000006 -0.015176 0.000004 Ang= 1.74 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) = -500.569505298 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007460927 0.013977276 -0.007939747 2 6 -0.007458416 -0.013977888 -0.007936912 3 6 0.015097358 -0.017063907 0.023014533 4 6 0.010966064 -0.005561334 -0.002221980 5 6 0.010962926 0.005561088 -0.002221430 6 6 0.015097499 0.017064202 0.023015859 7 1 0.005880983 0.001858071 0.001713105 8 1 0.005880793 -0.001857251 0.001712615 9 1 0.005427723 -0.001394073 0.004447711 10 1 -0.011145356 0.002862806 -0.003249295 11 1 -0.011145760 -0.002863402 -0.003250533 12 1 0.005426701 0.001392008 0.004447470 13 1 0.001882207 0.002616277 0.004651341 14 1 0.001881924 -0.002616248 0.004651365 15 6 0.012742887 -0.000000068 -0.004339262 16 6 -0.033491269 0.044535649 -0.017274084 17 6 -0.033492081 -0.044533374 -0.017277640 18 1 0.012696258 0.000000474 -0.006843746 19 1 -0.003551898 -0.006382579 0.000346436 20 1 -0.003551213 0.006383023 0.000349322 21 1 0.010909278 0.000000219 -0.007755471 22 8 -0.001776303 -0.014518341 0.005979469 23 8 -0.001779378 0.014517371 0.005980875 ------------------------------------------------------------------- Cartesian Forces: Max 0.044535649 RMS 0.012940131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032974107 RMS 0.006154149 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 DE= 7.96D-04 DEPred=-1.66D-02 R=-4.79D-02 Trust test=-4.79D-02 RLast= 8.17D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50474. Iteration 1 RMS(Cart)= 0.03382137 RMS(Int)= 0.00123130 Iteration 2 RMS(Cart)= 0.00118772 RMS(Int)= 0.00063939 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00063939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50664 0.01293 -0.01113 0.00000 -0.01170 2.49494 R2 2.88945 -0.00676 -0.01658 0.00000 -0.01681 2.87263 R3 2.05094 0.00088 0.00223 0.00000 0.00223 2.05316 R4 2.88944 -0.00676 -0.01658 0.00000 -0.01681 2.87263 R5 2.05094 0.00088 0.00223 0.00000 0.00223 2.05316 R6 2.92394 0.00278 -0.00964 0.00000 -0.00966 2.91428 R7 2.06856 0.00123 -0.00251 0.00000 -0.00251 2.06605 R8 2.80233 0.03297 0.09998 0.00000 0.10019 2.90251 R9 2.93523 0.00313 -0.00677 0.00000 -0.00684 2.92838 R10 2.10250 -0.01167 -0.01769 0.00000 -0.01769 2.08482 R11 2.09010 -0.00530 -0.00882 0.00000 -0.00882 2.08129 R12 2.92395 0.00278 -0.00964 0.00000 -0.00966 2.91429 R13 2.10251 -0.01167 -0.01769 0.00000 -0.01769 2.08482 R14 2.09010 -0.00530 -0.00882 0.00000 -0.00882 2.08129 R15 2.06857 0.00123 -0.00251 0.00000 -0.00251 2.06605 R16 2.80233 0.03297 0.09993 0.00000 0.10013 2.90246 R17 2.10715 -0.00853 -0.01064 0.00000 -0.01064 2.09651 R18 2.09805 -0.00725 -0.00719 0.00000 -0.00719 2.09086 R19 2.73623 -0.02377 -0.03652 0.00000 -0.03624 2.69999 R20 2.73624 -0.02377 -0.03652 0.00000 -0.03624 2.69999 R21 3.06137 -0.01983 -0.04389 0.00000 -0.04359 3.01777 R22 2.07172 0.00121 0.00348 0.00000 0.00348 2.07519 R23 2.72249 -0.01607 -0.03439 0.00000 -0.03447 2.68802 R24 2.07173 0.00121 0.00347 0.00000 0.00347 2.07520 R25 2.72250 -0.01607 -0.03439 0.00000 -0.03447 2.68803 A1 1.98901 0.00016 0.01144 0.00000 0.01186 2.00086 A2 2.15440 0.00074 -0.01095 0.00000 -0.01119 2.14320 A3 2.11328 -0.00023 -0.00098 0.00000 -0.00117 2.11210 A4 1.98902 0.00015 0.01144 0.00000 0.01185 2.00087 A5 2.15440 0.00074 -0.01095 0.00000 -0.01119 2.14321 A6 2.11327 -0.00023 -0.00098 0.00000 -0.00117 2.11210 A7 1.92455 -0.00106 0.04145 0.00000 0.04351 1.96807 A8 1.97492 -0.00149 0.02760 0.00000 0.02933 2.00425 A9 1.89318 -0.00052 -0.03638 0.00000 -0.03709 1.85609 A10 1.94386 -0.00032 0.01693 0.00000 0.01906 1.96292 A11 1.85042 -0.00052 -0.03574 0.00000 -0.03667 1.81375 A12 1.87113 0.00413 -0.03157 0.00000 -0.03176 1.83937 A13 1.90504 0.00060 0.00876 0.00000 0.00908 1.91412 A14 1.94092 -0.00268 -0.00765 0.00000 -0.00776 1.93316 A15 1.88675 0.00186 0.00877 0.00000 0.00868 1.89543 A16 1.93254 0.00092 0.00035 0.00000 0.00038 1.93292 A17 1.93848 -0.00082 -0.00402 0.00000 -0.00417 1.93431 A18 1.85955 0.00009 -0.00663 0.00000 -0.00660 1.85295 A19 1.90503 0.00060 0.00876 0.00000 0.00908 1.91411 A20 1.93254 0.00092 0.00035 0.00000 0.00038 1.93292 A21 1.93848 -0.00082 -0.00402 0.00000 -0.00417 1.93431 A22 1.94091 -0.00268 -0.00765 0.00000 -0.00776 1.93315 A23 1.88676 0.00186 0.00876 0.00000 0.00868 1.89544 A24 1.85955 0.00009 -0.00664 0.00000 -0.00660 1.85296 A25 1.92454 -0.00106 0.04144 0.00000 0.04351 1.96805 A26 1.97492 -0.00149 0.02760 0.00000 0.02933 2.00424 A27 1.89318 -0.00052 -0.03637 0.00000 -0.03708 1.85610 A28 1.94385 -0.00032 0.01693 0.00000 0.01906 1.96291 A29 1.85043 -0.00052 -0.03573 0.00000 -0.03666 1.81377 A30 1.87113 0.00412 -0.03157 0.00000 -0.03176 1.83938 A31 1.81274 0.01159 0.03326 0.00000 0.03323 1.84596 A32 1.95199 -0.00578 -0.00572 0.00000 -0.00563 1.94635 A33 1.95198 -0.00578 -0.00572 0.00000 -0.00563 1.94635 A34 1.93109 -0.00601 -0.01705 0.00000 -0.01724 1.91386 A35 1.93109 -0.00601 -0.01705 0.00000 -0.01724 1.91386 A36 1.88522 0.01127 0.01157 0.00000 0.01171 1.89693 A37 1.89629 0.00132 0.00260 0.00000 0.00295 1.89924 A38 1.92938 0.00087 -0.06219 0.00000 -0.06229 1.86709 A39 2.03489 -0.00447 -0.03484 0.00000 -0.03452 2.00037 A40 1.86851 0.00175 0.07369 0.00000 0.07376 1.94226 A41 1.82445 0.00143 0.00390 0.00000 0.00399 1.82844 A42 1.90094 -0.00036 0.02347 0.00000 0.02659 1.92753 A43 1.89630 0.00132 0.00261 0.00000 0.00296 1.89926 A44 1.92939 0.00087 -0.06219 0.00000 -0.06228 1.86711 A45 2.03488 -0.00447 -0.03484 0.00000 -0.03452 2.00036 A46 1.86850 0.00175 0.07368 0.00000 0.07375 1.94225 A47 1.82445 0.00143 0.00390 0.00000 0.00399 1.82844 A48 1.90094 -0.00036 0.02346 0.00000 0.02658 1.92752 A49 1.93321 -0.00709 -0.00902 0.00000 -0.00922 1.92399 A50 1.93321 -0.00709 -0.00902 0.00000 -0.00922 1.92399 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -2.89800 -0.00298 0.00205 0.00000 0.00217 -2.89582 D3 2.89799 0.00298 -0.00204 0.00000 -0.00217 2.89582 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.99226 0.00008 0.05842 0.00000 0.05756 -0.93470 D6 3.10081 0.00248 -0.03225 0.00000 -0.03178 3.06903 D7 1.02697 -0.00141 0.01533 0.00000 0.01515 1.04212 D8 2.38658 -0.00297 0.06202 0.00000 0.06129 2.44786 D9 0.19646 -0.00058 -0.02866 0.00000 -0.02805 0.16841 D10 -1.87738 -0.00447 0.01893 0.00000 0.01888 -1.85850 D11 0.99224 -0.00008 -0.05843 0.00000 -0.05756 0.93467 D12 -3.10082 -0.00248 0.03226 0.00000 0.03179 -3.06903 D13 -1.02699 0.00141 -0.01532 0.00000 -0.01514 -1.04213 D14 -2.38658 0.00297 -0.06202 0.00000 -0.06129 -2.44787 D15 -0.19645 0.00058 0.02867 0.00000 0.02806 -0.16839 D16 1.87738 0.00447 -0.01892 0.00000 -0.01887 1.85851 D17 -0.94399 -0.00012 0.05577 0.00000 0.05497 -0.88902 D18 1.19320 -0.00031 0.05706 0.00000 0.05647 1.24967 D19 -3.05445 -0.00059 0.04990 0.00000 0.04930 -3.00516 D20 3.13155 0.00288 -0.03765 0.00000 -0.03755 3.09400 D21 -1.01444 0.00269 -0.03637 0.00000 -0.03605 -1.05049 D22 1.02109 0.00241 -0.04353 0.00000 -0.04323 0.97786 D23 1.10191 -0.00156 0.01162 0.00000 0.01159 1.11350 D24 -3.04408 -0.00176 0.01291 0.00000 0.01309 -3.03099 D25 -1.00855 -0.00204 0.00575 0.00000 0.00591 -1.00264 D26 0.97078 -0.00070 0.00682 0.00000 0.00685 0.97763 D27 3.01632 0.00270 0.06057 0.00000 0.06148 3.07780 D28 -1.08378 -0.00065 0.02152 0.00000 0.02136 -1.06241 D29 -1.09602 0.00108 -0.00689 0.00000 -0.00705 -1.10307 D30 0.94951 0.00448 0.04686 0.00000 0.04758 0.99710 D31 3.13261 0.00113 0.00781 0.00000 0.00747 3.14007 D32 3.10898 -0.00035 0.00376 0.00000 0.00359 3.11257 D33 -1.12867 0.00305 0.05751 0.00000 0.05822 -1.07045 D34 1.05442 -0.00030 0.01846 0.00000 0.01810 1.07253 D35 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D36 2.14217 -0.00235 -0.00348 0.00000 -0.00338 2.13880 D37 -2.07862 -0.00218 -0.01400 0.00000 -0.01396 -2.09259 D38 -2.14224 0.00235 0.00347 0.00000 0.00337 -2.13887 D39 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D40 2.06235 0.00018 -0.01053 0.00000 -0.01059 2.05176 D41 2.07856 0.00218 0.01399 0.00000 0.01396 2.09252 D42 -2.06242 -0.00018 0.01052 0.00000 0.01058 -2.05184 D43 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D44 0.94404 0.00012 -0.05577 0.00000 -0.05496 0.88907 D45 -3.13152 -0.00288 0.03764 0.00000 0.03754 -3.09397 D46 -1.10186 0.00156 -0.01164 0.00000 -0.01160 -1.11346 D47 -1.19315 0.00031 -0.05705 0.00000 -0.05647 -1.24962 D48 1.01448 -0.00269 0.03636 0.00000 0.03604 1.05052 D49 3.04413 0.00176 -0.01292 0.00000 -0.01310 3.03103 D50 3.05450 0.00059 -0.04989 0.00000 -0.04929 3.00521 D51 -1.02106 -0.00241 0.04352 0.00000 0.04322 -0.97784 D52 1.00860 0.00204 -0.00576 0.00000 -0.00592 1.00267 D53 -0.97077 0.00070 -0.00682 0.00000 -0.00685 -0.97762 D54 -3.01630 -0.00270 -0.06057 0.00000 -0.06148 -3.07779 D55 1.08379 0.00065 -0.02152 0.00000 -0.02136 1.06243 D56 1.09603 -0.00108 0.00689 0.00000 0.00705 1.10308 D57 -0.94951 -0.00448 -0.04685 0.00000 -0.04758 -0.99709 D58 -3.13260 -0.00113 -0.00780 0.00000 -0.00746 -3.14006 D59 -3.10897 0.00035 -0.00376 0.00000 -0.00359 -3.11256 D60 1.12868 -0.00305 -0.05751 0.00000 -0.05822 1.07045 D61 -1.05442 0.00030 -0.01846 0.00000 -0.01810 -1.07252 D62 1.94847 -0.00386 0.00242 0.00000 0.00236 1.95084 D63 -2.32294 0.00323 0.02932 0.00000 0.02923 -2.29371 D64 -0.20683 -0.00063 0.00541 0.00000 0.00505 -0.20179 D65 -1.94848 0.00386 -0.00243 0.00000 -0.00237 -1.95084 D66 2.32294 -0.00323 -0.02932 0.00000 -0.02924 2.29371 D67 0.20683 0.00063 -0.00542 0.00000 -0.00505 0.20178 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 2.08403 0.00273 -0.03125 0.00000 -0.03094 2.05310 D70 -2.18404 0.00374 0.03762 0.00000 0.03706 -2.14698 D71 -2.08403 -0.00273 0.03126 0.00000 0.03095 -2.05309 D72 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D73 2.01512 0.00101 0.06888 0.00000 0.06801 2.08313 D74 2.18403 -0.00374 -0.03762 0.00000 -0.03707 2.14697 D75 -2.01511 -0.00101 -0.06887 0.00000 -0.06800 -2.08312 D76 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 1.96845 0.00063 -0.00952 0.00000 -0.00939 1.95906 D78 -0.12500 0.00055 0.00408 0.00000 0.00389 -0.12111 D79 -2.11733 -0.00200 -0.09773 0.00000 -0.09678 -2.21411 D80 -1.96846 -0.00063 0.00952 0.00000 0.00939 -1.95907 D81 0.12500 -0.00055 -0.00407 0.00000 -0.00388 0.12112 D82 2.11732 0.00200 0.09772 0.00000 0.09677 2.21409 Item Value Threshold Converged? Maximum Force 0.032974 0.000450 NO RMS Force 0.006154 0.000300 NO Maximum Displacement 0.159044 0.001800 NO RMS Displacement 0.033690 0.001200 NO Predicted change in Energy=-5.861530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672423 0.660105 1.508823 2 6 0 0.672442 -0.660161 1.508791 3 6 0 0.830270 -1.293928 0.136123 4 6 0 2.068876 -0.774776 -0.621924 5 6 0 2.068865 0.774859 -0.621871 6 6 0 0.830224 1.293933 0.136174 7 1 0 0.350476 1.248584 2.363514 8 1 0 0.350518 -1.248692 2.363456 9 1 0 0.759365 -2.384854 0.123130 10 1 0 2.996266 -1.165618 -0.169903 11 1 0 2.996230 1.165688 -0.169787 12 1 0 0.759292 2.384860 0.123233 13 1 0 2.040615 -1.166341 -1.650948 14 1 0 2.040634 1.166491 -1.650871 15 6 0 -2.334033 -0.000029 0.247382 16 6 0 -0.353774 -0.798460 -0.707486 17 6 0 -0.353781 0.798476 -0.707448 18 1 0 -2.455026 -0.000056 1.350187 19 1 0 -0.214249 -1.197044 -1.721186 20 1 0 -0.214276 1.197094 -1.721140 21 1 0 -3.359707 -0.000028 -0.167577 22 8 0 -1.633413 1.160896 -0.202927 23 8 0 -1.633392 -1.160922 -0.202978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320266 0.000000 3 C 2.393212 1.520128 0.000000 4 C 2.923874 2.550120 1.542173 0.000000 5 C 2.550113 2.923868 2.527558 1.549634 0.000000 6 C 1.520133 2.393211 2.587860 2.527553 1.542175 7 H 1.086487 2.116015 3.414065 3.994961 3.477039 8 H 2.116017 1.086488 2.278864 3.477045 3.994954 9 H 3.346561 2.214085 1.093305 2.205057 3.500514 10 H 3.398768 2.910955 2.191267 1.103237 2.197680 11 H 2.910914 3.398727 3.291606 2.197683 1.103237 12 H 2.214088 3.346560 3.679494 3.500509 2.205055 13 H 3.897692 3.480239 2.162136 1.101369 2.197283 14 H 3.480243 3.897701 3.272917 2.197282 1.101369 15 C 3.326528 3.326533 3.420434 4.554287 4.554291 16 C 2.844735 2.446248 1.535944 2.424276 2.889956 17 C 2.446241 2.844727 2.547890 2.889931 2.424272 18 H 3.200299 3.200304 3.733795 4.995508 4.995508 19 H 3.829902 3.392229 2.133074 2.568920 3.210841 20 H 3.392234 3.829898 3.278062 3.210814 2.568931 21 H 4.416352 4.416357 4.395716 5.502379 5.502384 22 O 2.915092 3.400470 3.494402 4.198729 3.745852 23 O 3.400468 2.915096 2.490444 3.745853 4.198742 6 7 8 9 10 6 C 0.000000 7 H 2.278872 0.000000 8 H 3.414066 2.497276 0.000000 9 H 3.679492 4.288167 2.545010 0.000000 10 H 3.291627 4.387114 3.663985 2.564396 0.000000 11 H 2.191264 3.663945 4.387066 4.206627 2.331306 12 H 1.093307 2.545017 4.288169 4.769713 4.206646 13 H 3.272888 4.980395 4.356449 2.504741 1.762601 14 H 2.162143 4.356450 4.980404 4.171424 2.923223 15 C 3.420413 3.639181 3.639196 3.907933 5.472185 16 C 2.547886 3.757312 3.182675 2.108470 3.412707 17 C 1.535917 3.182668 3.757311 3.473117 3.920387 18 H 3.733779 3.233693 3.233710 4.186315 5.778043 19 H 3.278060 4.794245 4.123825 2.400067 3.565792 20 H 2.133066 4.123832 4.794245 4.144835 4.277420 21 H 4.395694 4.661643 4.661659 4.768507 6.461965 22 O 2.490421 3.245016 4.040844 4.289993 5.181475 23 O 3.494387 4.040833 3.245025 2.707331 4.629778 11 12 13 14 15 11 H 0.000000 12 H 2.564397 0.000000 13 H 2.923251 4.171395 0.000000 14 H 1.762604 2.504736 2.332832 0.000000 15 C 5.472168 3.907910 4.909327 4.909362 0.000000 16 C 3.920399 3.473116 2.599723 3.237931 2.338951 17 C 3.412696 2.108453 3.237875 2.599751 2.338954 18 H 5.778016 4.186296 5.529721 5.529750 1.109423 19 H 4.277443 4.144840 2.256167 3.267375 3.130749 20 H 3.565814 2.400070 3.267305 2.256212 3.130743 21 H 6.461953 4.768481 5.720503 5.720543 1.106435 22 O 4.629764 2.707306 4.583806 3.949075 1.428773 23 O 5.181469 4.289979 3.949048 4.583854 1.428774 16 17 18 19 20 16 C 0.000000 17 C 1.596937 0.000000 18 H 3.047413 3.047416 0.000000 19 H 1.098146 2.242596 3.985874 0.000000 20 H 2.242585 1.098148 3.985872 2.394137 0.000000 21 H 3.156680 3.156685 1.766934 3.706812 3.706804 22 O 2.393978 1.422444 2.105949 3.143090 2.078516 23 O 1.422438 2.393980 2.105947 2.078516 3.143079 21 22 23 21 H 0.000000 22 O 2.080645 0.000000 23 O 2.080647 2.321818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555516 0.660135 1.519452 2 6 0 0.555520 -0.660131 1.519453 3 6 0 0.769400 -1.293933 0.154411 4 6 0 2.038005 -0.774813 -0.552309 5 6 0 2.038011 0.774821 -0.552294 6 6 0 0.769383 1.293927 0.154398 7 1 0 0.198858 1.248638 2.360233 8 1 0 0.198872 -1.248638 2.360237 9 1 0 0.699072 -2.384859 0.138553 10 1 0 2.946108 -1.165655 -0.062694 11 1 0 2.946096 1.165651 -0.062636 12 1 0 0.699053 2.384855 0.138539 13 1 0 2.051887 -1.166404 -1.581618 14 1 0 2.051931 1.166429 -1.581596 15 6 0 -2.396790 0.000004 0.136012 16 6 0 -0.379112 -0.798473 -0.736973 17 6 0 -0.379101 0.798463 -0.736973 18 1 0 -2.562826 0.000004 1.232940 19 1 0 -0.198212 -1.197083 -1.744102 20 1 0 -0.198212 1.197054 -1.744114 21 1 0 -3.404618 0.000005 -0.320586 22 8 0 -1.678309 1.160909 -0.285267 23 8 0 -1.678315 -1.160909 -0.285260 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0258891 1.1691331 1.0624204 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 674.8465241551 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= 9.36D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000004 -0.007370 0.000002 Ang= 0.84 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000003 0.007810 -0.000002 Ang= -0.89 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.575557976 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002270634 0.023978133 -0.005249221 2 6 -0.002267936 -0.023978709 -0.005247802 3 6 -0.008642720 -0.002440401 0.003271685 4 6 0.010832442 -0.005472185 0.002280512 5 6 0.010830012 0.005471789 0.002280701 6 6 -0.008632146 0.002444942 0.003279098 7 1 0.005674173 0.001899176 0.001160912 8 1 0.005674141 -0.001898472 0.001160736 9 1 0.006618295 -0.001526269 0.006130571 10 1 -0.005247956 0.001662342 -0.000879643 11 1 -0.005248067 -0.001662777 -0.000880288 12 1 0.006617882 0.001525125 0.006130653 13 1 0.000669120 0.000932088 0.002409385 14 1 0.000668958 -0.000931972 0.002409421 15 6 0.000197123 -0.000000054 -0.003125018 16 6 -0.004697176 0.025275615 -0.004560187 17 6 -0.004708781 -0.025278836 -0.004570249 18 1 0.008924122 0.000000360 -0.004396708 19 1 -0.007587897 -0.000300934 -0.001068974 20 1 -0.007586793 0.000301446 -0.001067082 21 1 0.006418218 0.000000093 -0.004061269 22 8 -0.003116620 -0.007317675 0.002296162 23 8 -0.003117759 0.007317175 0.002296603 ------------------------------------------------------------------- Cartesian Forces: Max 0.025278836 RMS 0.007426833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018904926 RMS 0.003804922 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.01059 0.01311 0.01801 0.02152 Eigenvalues --- 0.02233 0.02471 0.02556 0.02725 0.03322 Eigenvalues --- 0.04015 0.04435 0.04939 0.05213 0.05238 Eigenvalues --- 0.05665 0.05738 0.05785 0.06829 0.06887 Eigenvalues --- 0.06925 0.07012 0.07875 0.07902 0.07982 Eigenvalues --- 0.07982 0.08789 0.09244 0.09296 0.10785 Eigenvalues --- 0.11457 0.11878 0.12064 0.12212 0.12521 Eigenvalues --- 0.15034 0.15503 0.17340 0.19348 0.19646 Eigenvalues --- 0.25468 0.27880 0.28497 0.31005 0.32464 Eigenvalues --- 0.32501 0.33016 0.33060 0.33775 0.34051 Eigenvalues --- 0.34879 0.34903 0.34962 0.35277 0.35281 Eigenvalues --- 0.36661 0.36824 0.36915 0.40293 0.40578 Eigenvalues --- 0.41405 0.43262 0.50157 RFO step: Lambda=-2.38604147D-02 EMin= 5.95059868D-03 Quartic linear search produced a step of -0.00055. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.07186165 RMS(Int)= 0.00220759 Iteration 2 RMS(Cart)= 0.00251232 RMS(Int)= 0.00121388 Iteration 3 RMS(Cart)= 0.00000576 RMS(Int)= 0.00121388 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00121388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49494 0.01890 -0.00001 0.07324 0.07344 2.56838 R2 2.87263 -0.00695 -0.00001 0.00621 0.00629 2.87892 R3 2.05316 0.00026 0.00000 0.00227 0.00227 2.05543 R4 2.87263 -0.00695 -0.00001 0.00622 0.00630 2.87892 R5 2.05316 0.00026 0.00000 0.00227 0.00227 2.05543 R6 2.91428 0.00312 -0.00001 0.01744 0.01744 2.93172 R7 2.06605 0.00102 0.00000 0.00319 0.00319 2.06924 R8 2.90251 0.01446 0.00005 0.14726 0.14724 3.04976 R9 2.92838 0.00278 0.00000 0.02016 0.02017 2.94855 R10 2.08482 -0.00536 -0.00001 -0.02523 -0.02524 2.05958 R11 2.08129 -0.00260 0.00000 -0.01258 -0.01258 2.06870 R12 2.91429 0.00312 -0.00001 0.01743 0.01743 2.93172 R13 2.08482 -0.00536 -0.00001 -0.02523 -0.02524 2.05958 R14 2.08129 -0.00260 0.00000 -0.01258 -0.01258 2.06870 R15 2.06605 0.00102 0.00000 0.00319 0.00319 2.06924 R16 2.90246 0.01447 0.00005 0.14741 0.14739 3.04986 R17 2.09651 -0.00534 -0.00001 -0.01272 -0.01273 2.08378 R18 2.09086 -0.00443 0.00000 -0.00570 -0.00571 2.08515 R19 2.69999 -0.01193 -0.00002 -0.07832 -0.07831 2.62168 R20 2.69999 -0.01193 -0.00002 -0.07832 -0.07831 2.62169 R21 3.01777 -0.01351 -0.00002 -0.05206 -0.05235 2.96543 R22 2.07519 0.00013 0.00000 0.01008 0.01008 2.08528 R23 2.68802 -0.00531 -0.00002 -0.03979 -0.03981 2.64820 R24 2.07520 0.00013 0.00000 0.01008 0.01008 2.08528 R25 2.68803 -0.00531 -0.00002 -0.03979 -0.03981 2.64822 A1 2.00086 -0.00147 0.00001 -0.01084 -0.01167 1.98919 A2 2.14320 0.00177 -0.00001 0.02490 0.02486 2.16807 A3 2.11210 0.00008 0.00000 -0.00326 -0.00343 2.10867 A4 2.00087 -0.00147 0.00001 -0.01084 -0.01167 1.98920 A5 2.14321 0.00177 -0.00001 0.02489 0.02486 2.16807 A6 2.11210 0.00008 0.00000 -0.00326 -0.00344 2.10866 A7 1.96807 -0.00280 0.00002 -0.06859 -0.07180 1.89627 A8 2.00425 -0.00227 0.00001 -0.04193 -0.04673 1.95752 A9 1.85609 0.00099 -0.00002 0.03532 0.03735 1.89344 A10 1.96292 -0.00092 0.00001 -0.02296 -0.02937 1.93355 A11 1.81375 0.00200 -0.00002 0.06079 0.06153 1.87528 A12 1.83937 0.00425 -0.00002 0.06545 0.06620 1.90557 A13 1.91412 0.00010 0.00000 -0.00184 -0.00262 1.91150 A14 1.93316 -0.00126 0.00000 -0.00543 -0.00520 1.92796 A15 1.89543 0.00072 0.00000 0.00214 0.00239 1.89782 A16 1.93292 0.00142 0.00000 0.00053 0.00084 1.93376 A17 1.93431 -0.00120 0.00000 -0.00241 -0.00227 1.93203 A18 1.85295 0.00018 0.00000 0.00722 0.00710 1.86005 A19 1.91411 0.00010 0.00000 -0.00184 -0.00262 1.91149 A20 1.93292 0.00142 0.00000 0.00053 0.00084 1.93376 A21 1.93431 -0.00120 0.00000 -0.00241 -0.00228 1.93203 A22 1.93315 -0.00126 0.00000 -0.00544 -0.00520 1.92795 A23 1.89544 0.00072 0.00000 0.00215 0.00239 1.89783 A24 1.85296 0.00018 0.00000 0.00722 0.00709 1.86005 A25 1.96805 -0.00280 0.00002 -0.06858 -0.07179 1.89626 A26 2.00424 -0.00227 0.00001 -0.04193 -0.04673 1.95751 A27 1.85610 0.00099 -0.00002 0.03529 0.03732 1.89342 A28 1.96291 -0.00092 0.00001 -0.02296 -0.02936 1.93355 A29 1.81377 0.00200 -0.00002 0.06077 0.06151 1.87528 A30 1.83938 0.00425 -0.00002 0.06547 0.06622 1.90559 A31 1.84596 0.00730 0.00002 0.05283 0.05296 1.89892 A32 1.94635 -0.00316 0.00000 -0.02498 -0.02587 1.92048 A33 1.94635 -0.00316 0.00000 -0.02498 -0.02587 1.92048 A34 1.91386 -0.00271 -0.00001 0.00416 0.00436 1.91822 A35 1.91386 -0.00271 -0.00001 0.00415 0.00436 1.91822 A36 1.89693 0.00430 0.00001 -0.00924 -0.00932 1.88761 A37 1.89924 0.00175 0.00000 -0.00384 -0.00436 1.89488 A38 1.86709 0.00322 -0.00003 0.06968 0.07020 1.93729 A39 2.00037 -0.00226 -0.00002 0.01707 0.01730 2.01767 A40 1.94226 -0.00149 0.00004 -0.02662 -0.02740 1.91487 A41 1.82844 0.00069 0.00000 -0.01337 -0.01343 1.81501 A42 1.92753 -0.00204 0.00001 -0.04682 -0.04842 1.87911 A43 1.89926 0.00175 0.00000 -0.00387 -0.00439 1.89487 A44 1.86711 0.00322 -0.00003 0.06968 0.07019 1.93730 A45 2.00036 -0.00226 -0.00002 0.01708 0.01730 2.01767 A46 1.94225 -0.00149 0.00004 -0.02660 -0.02738 1.91486 A47 1.82844 0.00069 0.00000 -0.01336 -0.01343 1.81501 A48 1.92752 -0.00204 0.00001 -0.04682 -0.04841 1.87911 A49 1.92399 -0.00290 0.00000 0.01948 0.01957 1.94356 A50 1.92399 -0.00290 0.00000 0.01948 0.01957 1.94357 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.89582 -0.00166 0.00000 -0.04732 -0.04789 -2.94371 D3 2.89582 0.00166 0.00000 0.04731 0.04788 2.94370 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.93470 -0.00358 0.00003 -0.07224 -0.07040 -1.00510 D6 3.06903 0.00263 -0.00002 0.06742 0.06568 3.13471 D7 1.04212 -0.00201 0.00001 -0.01338 -0.01364 1.02848 D8 2.44786 -0.00547 0.00003 -0.12302 -0.12093 2.32693 D9 0.16841 0.00073 -0.00002 0.01664 0.01515 0.18356 D10 -1.85850 -0.00390 0.00001 -0.06416 -0.06417 -1.92267 D11 0.93467 0.00358 -0.00003 0.07226 0.07042 1.00509 D12 -3.06903 -0.00263 0.00002 -0.06742 -0.06569 -3.13471 D13 -1.04213 0.00201 -0.00001 0.01336 0.01363 -1.02850 D14 -2.44787 0.00547 -0.00003 0.12303 0.12094 -2.32693 D15 -0.16839 -0.00073 0.00002 -0.01665 -0.01517 -0.18355 D16 1.85851 0.00390 -0.00001 0.06414 0.06415 1.92266 D17 -0.88902 -0.00413 0.00003 -0.07107 -0.06964 -0.95866 D18 1.24967 -0.00311 0.00003 -0.07527 -0.07378 1.17589 D19 -3.00516 -0.00318 0.00003 -0.06834 -0.06674 -3.07190 D20 3.09400 0.00257 -0.00002 0.07399 0.07275 -3.11644 D21 -1.05049 0.00359 -0.00002 0.06979 0.06861 -0.98188 D22 0.97786 0.00353 -0.00002 0.07672 0.07565 1.05351 D23 1.11350 -0.00311 0.00001 -0.02634 -0.02694 1.08656 D24 -3.03099 -0.00209 0.00001 -0.03053 -0.03108 -3.06207 D25 -1.00264 -0.00216 0.00000 -0.02360 -0.02404 -1.02668 D26 0.97763 0.00015 0.00000 -0.00616 -0.00633 0.97130 D27 3.07780 0.00118 0.00003 -0.00006 -0.00040 3.07740 D28 -1.06241 -0.00054 0.00001 0.00283 0.00306 -1.05936 D29 -1.10307 0.00192 0.00000 0.02697 0.02730 -1.07577 D30 0.99710 0.00296 0.00002 0.03307 0.03323 1.03033 D31 3.14007 0.00124 0.00000 0.03596 0.03669 -3.10643 D32 3.11257 0.00023 0.00000 -0.00266 -0.00319 3.10938 D33 -1.07045 0.00126 0.00003 0.00344 0.00274 -1.06770 D34 1.07253 -0.00045 0.00001 0.00633 0.00620 1.07873 D35 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D36 2.13880 -0.00057 0.00000 -0.00773 -0.00774 2.13105 D37 -2.09259 -0.00021 -0.00001 0.00004 0.00015 -2.09243 D38 -2.13887 0.00057 0.00000 0.00774 0.00776 -2.13111 D39 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D40 2.05176 0.00037 -0.00001 0.00778 0.00790 2.05967 D41 2.09252 0.00021 0.00001 -0.00003 -0.00014 2.09238 D42 -2.05184 -0.00037 0.00001 -0.00777 -0.00789 -2.05973 D43 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D44 0.88907 0.00413 -0.00003 0.07106 0.06963 0.95870 D45 -3.09397 -0.00257 0.00002 -0.07398 -0.07274 3.11647 D46 -1.11346 0.00311 -0.00001 0.02636 0.02696 -1.08650 D47 -1.24962 0.00311 -0.00003 0.07525 0.07377 -1.17585 D48 1.05052 -0.00359 0.00002 -0.06979 -0.06860 0.98192 D49 3.03103 0.00209 -0.00001 0.03055 0.03110 3.06213 D50 3.00521 0.00317 -0.00003 0.06832 0.06673 3.07193 D51 -0.97784 -0.00353 0.00002 -0.07672 -0.07564 -1.05348 D52 1.00267 0.00216 0.00000 0.02362 0.02406 1.02673 D53 -0.97762 -0.00015 0.00000 0.00616 0.00633 -0.97129 D54 -3.07779 -0.00118 -0.00003 0.00006 0.00040 -3.07738 D55 1.06243 0.00054 -0.00001 -0.00284 -0.00306 1.05936 D56 1.10308 -0.00192 0.00000 -0.02698 -0.02731 1.07577 D57 -0.99709 -0.00296 -0.00002 -0.03307 -0.03324 -1.03033 D58 -3.14006 -0.00124 0.00000 -0.03597 -0.03670 3.10642 D59 -3.11256 -0.00023 0.00000 0.00266 0.00319 -3.10937 D60 1.07045 -0.00126 -0.00003 -0.00344 -0.00274 1.06771 D61 -1.07252 0.00045 -0.00001 -0.00634 -0.00621 -1.07872 D62 1.95084 -0.00384 0.00000 -0.04186 -0.04131 1.90953 D63 -2.29371 0.00156 0.00002 0.01077 0.01085 -2.28287 D64 -0.20179 -0.00073 0.00000 0.01270 0.01308 -0.18871 D65 -1.95084 0.00384 0.00000 0.04187 0.04131 -1.90953 D66 2.29371 -0.00156 -0.00002 -0.01077 -0.01084 2.28287 D67 0.20178 0.00074 0.00000 -0.01270 -0.01307 0.18871 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 2.05310 0.00414 -0.00002 0.06724 0.06682 2.11991 D70 -2.14698 0.00134 0.00002 -0.01044 -0.01041 -2.15739 D71 -2.05309 -0.00414 0.00002 -0.06725 -0.06683 -2.11991 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D73 2.08313 -0.00280 0.00004 -0.07769 -0.07724 2.00589 D74 2.14697 -0.00134 -0.00002 0.01045 0.01042 2.15739 D75 -2.08312 0.00280 -0.00004 0.07769 0.07723 -2.00588 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 1.95906 0.00127 -0.00001 0.00300 0.00251 1.96157 D78 -0.12111 -0.00009 0.00000 0.00719 0.00743 -0.11367 D79 -2.21411 0.00233 -0.00005 0.07083 0.06936 -2.14475 D80 -1.95907 -0.00127 0.00001 -0.00298 -0.00249 -1.96156 D81 0.12112 0.00009 0.00000 -0.00721 -0.00745 0.11367 D82 2.21409 -0.00233 0.00005 -0.07081 -0.06935 2.14475 Item Value Threshold Converged? Maximum Force 0.018905 0.000450 NO RMS Force 0.003805 0.000300 NO Maximum Displacement 0.333536 0.001800 NO RMS Displacement 0.072741 0.001200 NO Predicted change in Energy=-1.521939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739963 0.679545 1.508199 2 6 0 0.739968 -0.679583 1.508158 3 6 0 0.820394 -1.298526 0.118420 4 6 0 2.103950 -0.780110 -0.581985 5 6 0 2.103957 0.780198 -0.581927 6 6 0 0.820387 1.298559 0.118491 7 1 0 0.512487 1.291220 2.378355 8 1 0 0.512508 -1.291311 2.378281 9 1 0 0.811428 -2.392948 0.152603 10 1 0 2.992680 -1.167089 -0.083739 11 1 0 2.992670 1.167137 -0.083622 12 1 0 0.811409 2.392980 0.152732 13 1 0 2.126557 -1.166976 -1.605807 14 1 0 2.126596 1.167137 -1.605721 15 6 0 -2.390227 -0.000042 0.202508 16 6 0 -0.442854 -0.784613 -0.744510 17 6 0 -0.442884 0.784623 -0.744490 18 1 0 -2.453736 -0.000059 1.303365 19 1 0 -0.390729 -1.156827 -1.782012 20 1 0 -0.390775 1.156863 -1.781984 21 1 0 -3.412559 -0.000057 -0.212658 22 8 0 -1.703196 1.123436 -0.233930 23 8 0 -1.703149 -1.123483 -0.233961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359128 0.000000 3 C 2.418826 1.523460 0.000000 4 C 2.891353 2.497849 1.551399 0.000000 5 C 2.497846 2.891346 2.541478 1.560307 0.000000 6 C 1.523461 2.418820 2.597085 2.541469 1.551398 7 H 1.087687 2.166346 3.450926 3.948009 3.399586 8 H 2.166346 1.087687 2.280749 3.399587 3.947998 9 H 3.359012 2.185922 1.094993 2.193509 3.504143 10 H 3.319496 2.801162 2.185629 1.089883 2.197714 11 H 2.801130 3.319459 3.292279 2.197717 1.089882 12 H 2.185922 3.359007 3.691676 3.504136 2.193506 13 H 3.876766 3.443394 2.167102 1.094709 2.200074 14 H 3.443398 3.876771 3.279988 2.200072 1.094709 15 C 3.459011 3.458992 3.464278 4.628344 4.628369 16 C 2.935560 2.546490 1.613861 2.551988 2.993545 17 C 2.546522 2.935552 2.584568 2.993519 2.552027 18 H 3.271625 3.271611 3.716185 4.993548 4.993565 19 H 3.933982 3.511618 2.257995 2.793815 3.378716 20 H 3.511653 3.933975 3.332777 3.378685 2.793869 21 H 4.546058 4.546037 4.439992 5.583615 5.583646 22 O 3.033328 3.500686 3.515474 4.270713 3.838401 23 O 3.500690 3.033290 2.554032 3.838363 4.270730 6 7 8 9 10 6 C 0.000000 7 H 2.280754 0.000000 8 H 3.450923 2.582531 0.000000 9 H 3.691676 4.314676 2.501320 0.000000 10 H 3.292290 4.272768 3.496888 2.513255 0.000000 11 H 2.185621 3.496861 4.272721 4.181845 2.334226 12 H 1.094993 2.501325 4.314674 4.785928 4.181859 13 H 3.279962 4.951918 4.300416 2.514872 1.751246 14 H 2.167109 4.300419 4.951921 4.182771 2.918072 15 C 3.464313 3.850638 3.850616 3.997385 5.515399 16 C 2.584600 3.869631 3.304737 2.228178 3.519347 17 C 1.613914 3.304774 3.869623 3.532001 4.006104 18 H 3.716210 3.409030 3.409015 4.208499 5.740162 19 H 3.332812 4.910945 4.259339 2.591508 3.785723 20 H 2.258052 4.259384 4.910936 4.217710 4.442135 21 H 4.440033 4.877164 4.877137 4.868410 6.511964 22 O 2.554082 3.429494 4.190943 4.340242 5.226884 23 O 3.515500 4.190946 3.429448 2.843251 4.698434 11 12 13 14 15 11 H 0.000000 12 H 2.513256 0.000000 13 H 2.918096 4.182745 0.000000 14 H 1.751248 2.514868 2.334113 0.000000 15 C 5.515412 3.997438 5.003307 5.003368 0.000000 16 C 4.006112 3.532042 2.736770 3.339624 2.303185 17 C 3.519388 2.228244 3.339556 2.736834 2.303183 18 H 5.740159 4.208535 5.550141 5.550186 1.102687 19 H 4.442154 4.217760 2.523466 3.430570 3.045401 20 H 3.785795 2.591594 3.430485 2.523556 3.045398 21 H 6.511986 4.868475 5.829612 5.829683 1.103415 22 O 4.698474 2.843323 4.668516 4.068295 1.387334 23 O 5.226879 4.340282 4.068231 4.668577 1.387336 16 17 18 19 20 16 C 0.000000 17 C 1.569236 0.000000 18 H 2.975392 2.975393 0.000000 19 H 1.103482 2.201908 3.887629 0.000000 20 H 2.201908 1.103482 3.887628 2.313690 0.000000 21 H 3.117298 3.117297 1.793785 3.596171 3.596168 22 O 2.343034 1.401375 2.046663 3.052659 2.029787 23 O 1.401370 2.343027 2.046663 2.029784 3.052651 21 22 23 21 H 0.000000 22 O 2.045633 0.000000 23 O 2.045635 2.246919 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717180 0.679587 1.496453 2 6 0 0.717156 -0.679541 1.496465 3 6 0 0.781364 -1.298539 0.105908 4 6 0 2.056680 -0.780177 -0.609431 5 6 0 2.056721 0.780131 -0.609433 6 6 0 0.781413 1.298547 0.105879 7 1 0 0.499875 1.291300 2.369178 8 1 0 0.499841 -1.291231 2.369204 9 1 0 0.772774 -2.392959 0.140235 10 1 0 2.951149 -1.167156 -0.121563 11 1 0 2.951191 1.167070 -0.121536 12 1 0 0.772859 2.392969 0.140180 13 1 0 2.067344 -1.167082 -1.633432 14 1 0 2.067433 1.167030 -1.633436 15 6 0 -2.428031 0.000019 0.227364 16 6 0 -0.491845 -0.784632 -0.742259 17 6 0 -0.491841 0.784605 -0.742299 18 1 0 -2.478704 0.000044 1.328885 19 1 0 -0.451825 -1.156886 -1.780284 20 1 0 -0.451822 1.156804 -1.780345 21 1 0 -3.455133 0.000010 -0.175858 22 8 0 -1.746109 1.123465 -0.217097 23 8 0 -1.746111 -1.123454 -0.217041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0419857 1.1177565 1.0241780 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 669.3932097782 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= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 0.000008 -0.025274 0.000004 Ang= 2.90 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) = -500.576498770 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010551605 -0.017637820 -0.009511449 2 6 -0.010550489 0.017636954 -0.009506839 3 6 -0.012958682 0.002587524 -0.000216813 4 6 -0.006528094 0.004348283 -0.004677080 5 6 -0.006531261 -0.004349543 -0.004678201 6 6 -0.012968419 -0.002592326 -0.000222857 7 1 0.004879371 -0.001007804 0.000880924 8 1 0.004878865 0.001008070 0.000880978 9 1 -0.000540911 0.000538201 -0.000081182 10 1 0.000709817 -0.001803274 0.002977963 11 1 0.000710658 0.001802639 0.002978042 12 1 -0.000543515 -0.000539014 -0.000082917 13 1 0.000921597 -0.000045577 -0.002260559 14 1 0.000921241 0.000046164 -0.002260071 15 6 -0.009888241 -0.000001674 0.013312927 16 6 0.023158647 0.011751885 0.000844612 17 6 0.023165446 -0.011743335 0.000851550 18 1 -0.000763102 0.000000027 0.000430361 19 1 0.004593723 -0.003138410 0.005046557 20 1 0.004594913 0.003139609 0.005048178 21 1 0.002118904 -0.000000022 -0.000702379 22 8 0.000588166 0.024413195 0.000473334 23 8 0.000582971 -0.024413753 0.000474922 ------------------------------------------------------------------- Cartesian Forces: Max 0.024413753 RMS 0.008137313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026701993 RMS 0.004518381 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -9.41D-04 DEPred=-1.52D-02 R= 6.18D-02 Trust test= 6.18D-02 RLast= 5.46D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.01060 0.01261 0.02124 0.02136 Eigenvalues --- 0.02237 0.02383 0.02601 0.03301 0.03473 Eigenvalues --- 0.03907 0.04620 0.04830 0.05049 0.05221 Eigenvalues --- 0.05267 0.05456 0.05980 0.06610 0.06922 Eigenvalues --- 0.07087 0.07096 0.07865 0.07907 0.07974 Eigenvalues --- 0.08540 0.08581 0.08790 0.09716 0.10323 Eigenvalues --- 0.11766 0.11908 0.12126 0.12391 0.15339 Eigenvalues --- 0.15562 0.16919 0.17483 0.19108 0.22642 Eigenvalues --- 0.25138 0.27809 0.28519 0.31003 0.32464 Eigenvalues --- 0.32707 0.33060 0.33073 0.33806 0.33999 Eigenvalues --- 0.34634 0.34903 0.34939 0.35277 0.35285 Eigenvalues --- 0.36573 0.36824 0.36883 0.40569 0.41075 Eigenvalues --- 0.41320 0.44165 0.49859 RFO step: Lambda=-3.60635282D-03 EMin= 5.99097865D-03 Quartic linear search produced a step of -0.47936. Iteration 1 RMS(Cart)= 0.03475143 RMS(Int)= 0.00060540 Iteration 2 RMS(Cart)= 0.00049586 RMS(Int)= 0.00047952 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00047952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56838 -0.01672 -0.03520 -0.00746 -0.04258 2.52580 R2 2.87892 -0.00679 -0.00301 -0.00596 -0.00894 2.86999 R3 2.05543 -0.00088 -0.00109 -0.00085 -0.00194 2.05349 R4 2.87892 -0.00679 -0.00302 -0.00596 -0.00894 2.86998 R5 2.05543 -0.00088 -0.00109 -0.00085 -0.00194 2.05349 R6 2.93172 -0.00295 -0.00836 0.00089 -0.00748 2.92424 R7 2.06924 -0.00054 -0.00153 0.00058 -0.00095 2.06829 R8 3.04976 -0.02669 -0.07058 -0.01091 -0.08151 2.96825 R9 2.94855 -0.00454 -0.00967 0.00025 -0.00945 2.93911 R10 2.05958 0.00258 0.01210 -0.00464 0.00746 2.06704 R11 2.06870 0.00215 0.00603 -0.00054 0.00549 2.07419 R12 2.93172 -0.00295 -0.00835 0.00089 -0.00748 2.92424 R13 2.05958 0.00258 0.01210 -0.00464 0.00746 2.06704 R14 2.06870 0.00215 0.00603 -0.00054 0.00549 2.07419 R15 2.06924 -0.00054 -0.00153 0.00058 -0.00095 2.06828 R16 3.04986 -0.02670 -0.07065 -0.01096 -0.08164 2.96822 R17 2.08378 0.00047 0.00610 -0.00657 -0.00047 2.08330 R18 2.08515 -0.00170 0.00274 -0.00832 -0.00558 2.07957 R19 2.62168 0.01540 0.03754 0.00520 0.04271 2.66439 R20 2.62169 0.01540 0.03754 0.00519 0.04271 2.66440 R21 2.96543 -0.00108 0.02509 -0.01287 0.01219 2.97761 R22 2.08528 -0.00347 -0.00483 -0.00317 -0.00800 2.07728 R23 2.64820 0.00841 0.01908 0.00134 0.02043 2.66864 R24 2.08528 -0.00347 -0.00483 -0.00317 -0.00800 2.07728 R25 2.64822 0.00840 0.01909 0.00134 0.02043 2.66864 A1 1.98919 0.00191 0.00560 0.00413 0.00991 1.99910 A2 2.16807 -0.00200 -0.01192 0.00350 -0.00889 2.15918 A3 2.10867 0.00062 0.00165 0.00544 0.00671 2.11538 A4 1.98920 0.00190 0.00560 0.00412 0.00990 1.99910 A5 2.16807 -0.00199 -0.01192 0.00350 -0.00889 2.15918 A6 2.10866 0.00062 0.00165 0.00544 0.00672 2.11538 A7 1.89627 0.00291 0.03442 -0.00803 0.02738 1.92365 A8 1.95752 0.00135 0.02240 -0.01404 0.01033 1.96785 A9 1.89344 -0.00367 -0.01790 -0.00192 -0.02055 1.87289 A10 1.93355 -0.00093 0.01408 -0.00602 0.01076 1.94431 A11 1.87528 -0.00136 -0.02949 -0.00106 -0.03078 1.84450 A12 1.90557 0.00151 -0.03173 0.03150 -0.00058 1.90499 A13 1.91150 -0.00103 0.00126 0.00154 0.00298 1.91447 A14 1.92796 -0.00170 0.00249 -0.01930 -0.01686 1.91110 A15 1.89782 0.00171 -0.00114 0.01051 0.00928 1.90710 A16 1.93376 0.00047 -0.00040 0.00147 0.00095 1.93471 A17 1.93203 0.00049 0.00109 0.00200 0.00301 1.93504 A18 1.86005 0.00011 -0.00340 0.00384 0.00051 1.86056 A19 1.91149 -0.00103 0.00126 0.00155 0.00298 1.91447 A20 1.93376 0.00047 -0.00040 0.00146 0.00094 1.93471 A21 1.93203 0.00049 0.00109 0.00201 0.00301 1.93504 A22 1.92795 -0.00170 0.00249 -0.01930 -0.01686 1.91109 A23 1.89783 0.00171 -0.00115 0.01051 0.00928 1.90711 A24 1.86005 0.00011 -0.00340 0.00384 0.00051 1.86056 A25 1.89626 0.00291 0.03441 -0.00803 0.02738 1.92364 A26 1.95751 0.00135 0.02240 -0.01404 0.01034 1.96785 A27 1.89342 -0.00367 -0.01789 -0.00192 -0.02053 1.87289 A28 1.93355 -0.00093 0.01407 -0.00601 0.01076 1.94431 A29 1.87528 -0.00135 -0.02948 -0.00105 -0.03077 1.84451 A30 1.90559 0.00151 -0.03174 0.03148 -0.00061 1.90498 A31 1.89892 0.00038 -0.02539 0.02274 -0.00269 1.89623 A32 1.92048 0.00026 0.01240 -0.00506 0.00751 1.92799 A33 1.92048 0.00026 0.01240 -0.00506 0.00751 1.92799 A34 1.91822 -0.00117 -0.00209 -0.01297 -0.01503 1.90318 A35 1.91822 -0.00117 -0.00209 -0.01297 -0.01503 1.90318 A36 1.88761 0.00142 0.00447 0.01292 0.01732 1.90493 A37 1.89488 0.00101 0.00209 0.00506 0.00742 1.90230 A38 1.93729 -0.00159 -0.03365 0.00258 -0.03134 1.90595 A39 2.01767 -0.00717 -0.00829 -0.02305 -0.03150 1.98617 A40 1.91487 0.00169 0.01313 0.00963 0.02303 1.93790 A41 1.81501 0.00470 0.00644 0.00788 0.01432 1.82933 A42 1.87911 0.00207 0.02321 -0.00044 0.02250 1.90161 A43 1.89487 0.00101 0.00210 0.00506 0.00743 1.90231 A44 1.93730 -0.00160 -0.03365 0.00257 -0.03135 1.90596 A45 2.01767 -0.00717 -0.00829 -0.02305 -0.03150 1.98616 A46 1.91486 0.00170 0.01313 0.00964 0.02303 1.93790 A47 1.81501 0.00470 0.00644 0.00788 0.01432 1.82933 A48 1.87911 0.00207 0.02321 -0.00043 0.02250 1.90161 A49 1.94356 -0.00547 -0.00938 -0.01633 -0.02584 1.91772 A50 1.94357 -0.00548 -0.00938 -0.01634 -0.02584 1.91772 D1 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D2 -2.94371 -0.00314 0.02296 -0.07466 -0.05117 -2.99489 D3 2.94370 0.00314 -0.02295 0.07467 0.05119 2.99489 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -1.00510 0.00213 0.03375 -0.00113 0.03215 -0.97295 D6 3.13471 0.00037 -0.03148 0.02145 -0.00918 3.12553 D7 1.02848 0.00010 0.00654 -0.00778 -0.00106 1.02741 D8 2.32693 -0.00056 0.05797 -0.07276 -0.01565 2.31129 D9 0.18356 -0.00232 -0.00726 -0.05018 -0.05698 0.12658 D10 -1.92267 -0.00259 0.03076 -0.07940 -0.04886 -1.97153 D11 1.00509 -0.00212 -0.03376 0.00115 -0.03214 0.97295 D12 -3.13471 -0.00037 0.03149 -0.02144 0.00919 -3.12552 D13 -1.02850 -0.00010 -0.00653 0.00780 0.00110 -1.02741 D14 -2.32693 0.00056 -0.05797 0.07276 0.01564 -2.31129 D15 -0.18355 0.00232 0.00727 0.05017 0.05697 -0.12658 D16 1.92266 0.00259 -0.03075 0.07941 0.04888 1.97154 D17 -0.95866 0.00365 0.03338 0.00079 0.03372 -0.92494 D18 1.17589 0.00244 0.03537 -0.00899 0.02592 1.20181 D19 -3.07190 0.00262 0.03199 -0.00911 0.02236 -3.04954 D20 -3.11644 0.00059 -0.03487 0.02784 -0.00657 -3.12301 D21 -0.98188 -0.00063 -0.03289 0.01806 -0.01437 -0.99625 D22 1.05351 -0.00045 -0.03626 0.01795 -0.01794 1.03557 D23 1.08656 0.00012 0.01291 -0.00628 0.00678 1.09334 D24 -3.06207 -0.00109 0.01490 -0.01606 -0.00102 -3.06309 D25 -1.02668 -0.00091 0.01152 -0.01617 -0.00459 -1.03126 D26 0.97130 -0.00065 0.00303 -0.00707 -0.00377 0.96753 D27 3.07740 0.00111 0.00019 0.00970 0.00992 3.08731 D28 -1.05936 -0.00292 -0.00147 -0.00649 -0.00768 -1.06704 D29 -1.07577 -0.00143 -0.01309 0.00398 -0.00939 -1.08516 D30 1.03033 0.00034 -0.01593 0.02074 0.00430 1.03463 D31 -3.10643 -0.00369 -0.01759 0.00455 -0.01329 -3.11972 D32 3.10938 -0.00036 0.00153 -0.00602 -0.00422 3.10516 D33 -1.06770 0.00140 -0.00131 0.01075 0.00947 -1.05824 D34 1.07873 -0.00263 -0.00297 -0.00544 -0.00812 1.07060 D35 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 D36 2.13105 -0.00252 0.00371 -0.02222 -0.01852 2.11254 D37 -2.09243 -0.00177 -0.00007 -0.01526 -0.01538 -2.10781 D38 -2.13111 0.00252 -0.00372 0.02224 0.01853 -2.11258 D39 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00003 D40 2.05967 0.00075 -0.00379 0.00696 0.00314 2.06281 D41 2.09238 0.00177 0.00007 0.01527 0.01538 2.10777 D42 -2.05973 -0.00075 0.00378 -0.00695 -0.00314 -2.06286 D43 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D44 0.95870 -0.00365 -0.03338 -0.00081 -0.03374 0.92496 D45 3.11647 -0.00059 0.03487 -0.02785 0.00655 3.12302 D46 -1.08650 -0.00012 -0.01292 0.00625 -0.00682 -1.09333 D47 -1.17585 -0.00244 -0.03536 0.00898 -0.02593 -1.20178 D48 0.98192 0.00063 0.03288 -0.01807 0.01436 0.99628 D49 3.06213 0.00109 -0.01491 0.01603 0.00098 3.06312 D50 3.07193 -0.00262 -0.03199 0.00909 -0.02236 3.04957 D51 -1.05348 0.00045 0.03626 -0.01795 0.01793 -1.03555 D52 1.02673 0.00091 -0.01153 0.01615 0.00455 1.03129 D53 -0.97129 0.00065 -0.00303 0.00706 0.00377 -0.96752 D54 -3.07738 -0.00111 -0.00019 -0.00971 -0.00993 -3.08731 D55 1.05936 0.00292 0.00147 0.00648 0.00768 1.06704 D56 1.07577 0.00143 0.01309 -0.00397 0.00939 1.08516 D57 -1.03033 -0.00034 0.01593 -0.02075 -0.00430 -1.03463 D58 3.10642 0.00369 0.01759 -0.00455 0.01330 3.11972 D59 -3.10937 0.00036 -0.00153 0.00601 0.00422 -3.10515 D60 1.06771 -0.00140 0.00131 -0.01076 -0.00948 1.05824 D61 -1.07872 0.00263 0.00297 0.00543 0.00813 -1.07060 D62 1.90953 0.00090 0.01980 -0.02007 -0.00038 1.90915 D63 -2.28287 0.00080 -0.00520 -0.00330 -0.00846 -2.29133 D64 -0.18871 -0.00045 -0.00627 -0.01883 -0.02519 -0.21390 D65 -1.90953 -0.00090 -0.01980 0.02007 0.00038 -1.90915 D66 2.28287 -0.00080 0.00520 0.00330 0.00846 2.29133 D67 0.18871 0.00045 0.00626 0.01883 0.02519 0.21390 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 2.11991 -0.00028 -0.03203 0.01222 -0.01968 2.10023 D70 -2.15739 0.00524 0.00499 0.02001 0.02509 -2.13230 D71 -2.11991 0.00028 0.03203 -0.01223 0.01968 -2.10024 D72 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D73 2.00589 0.00553 0.03703 0.00778 0.04476 2.05065 D74 2.15739 -0.00524 -0.00499 -0.02001 -0.02509 2.13230 D75 -2.00588 -0.00553 -0.03702 -0.00778 -0.04477 -2.05065 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.96157 0.00024 -0.00120 -0.01146 -0.01252 1.94905 D78 -0.11367 -0.00029 -0.00356 -0.01046 -0.01395 -0.12762 D79 -2.14475 -0.00537 -0.03325 -0.02500 -0.05815 -2.20290 D80 -1.96156 -0.00024 0.00119 0.01146 0.01251 -1.94905 D81 0.11367 0.00029 0.00357 0.01046 0.01395 0.12763 D82 2.14475 0.00537 0.03324 0.02501 0.05816 2.20290 Item Value Threshold Converged? Maximum Force 0.026702 0.000450 NO RMS Force 0.004518 0.000300 NO Maximum Displacement 0.146589 0.001800 NO RMS Displacement 0.034865 0.001200 NO Predicted change in Energy=-6.081089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679145 0.668268 1.491025 2 6 0 0.679168 -0.668327 1.490996 3 6 0 0.805410 -1.299062 0.115213 4 6 0 2.076081 -0.777615 -0.597573 5 6 0 2.076063 0.777693 -0.597527 6 6 0 0.805368 1.299068 0.115268 7 1 0 0.465846 1.271359 2.369443 8 1 0 0.465890 -1.271465 2.369387 9 1 0 0.786158 -2.392899 0.147702 10 1 0 2.964280 -1.166953 -0.091621 11 1 0 2.964239 1.167017 -0.091525 12 1 0 0.786085 2.392903 0.147808 13 1 0 2.102512 -1.168600 -1.622850 14 1 0 2.102513 1.168740 -1.622779 15 6 0 -2.342129 -0.000030 0.234435 16 6 0 -0.404565 -0.787832 -0.746062 17 6 0 -0.404579 0.787854 -0.746027 18 1 0 -2.395926 -0.000055 1.335559 19 1 0 -0.313179 -1.182339 -1.768001 20 1 0 -0.313204 1.182408 -1.767949 21 1 0 -3.366417 -0.000033 -0.167869 22 8 0 -1.666969 1.148871 -0.226119 23 8 0 -1.666944 -1.148897 -0.226168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336595 0.000000 3 C 2.403994 1.518730 0.000000 4 C 2.899008 2.515040 1.547442 0.000000 5 C 2.515035 2.899003 2.536822 1.555308 0.000000 6 C 1.518732 2.403996 2.598130 2.536823 1.547442 7 H 1.086662 2.139991 3.435683 3.948967 3.411660 8 H 2.139991 1.086662 2.279767 3.411665 3.948960 9 H 3.344654 2.188614 1.094489 2.197380 3.503124 10 H 3.330862 2.824010 2.172775 1.093831 2.196933 11 H 2.823981 3.330827 3.284026 2.196930 1.093831 12 H 2.188615 3.344655 3.692160 3.503123 2.197379 13 H 3.885392 3.460088 2.172638 1.097616 2.200009 14 H 3.460090 3.885398 3.285291 2.200011 1.097615 15 C 3.339721 3.339731 3.407154 4.562615 4.562613 16 C 2.880835 2.488611 1.570729 2.485107 2.937081 17 C 2.488606 2.880841 2.561450 2.937075 2.485104 18 H 3.150696 3.150707 3.664043 4.933604 4.933599 19 H 3.876945 3.445290 2.193482 2.691146 3.304574 20 H 3.445287 3.876950 3.309878 3.304566 2.691149 21 H 4.423248 4.423258 4.378556 5.514532 5.514531 22 O 2.946831 3.428564 3.495932 4.226080 3.779684 23 O 3.428553 2.946836 2.500325 3.779687 4.226081 6 7 8 9 10 6 C 0.000000 7 H 2.279769 0.000000 8 H 3.435686 2.542824 0.000000 9 H 3.692160 4.297153 2.509197 0.000000 10 H 3.284046 4.271343 3.508480 2.510863 0.000000 11 H 2.172769 3.508450 4.271303 4.180224 2.333969 12 H 1.094489 2.509199 4.297155 4.785803 4.180243 13 H 3.285273 4.956862 4.315909 2.523202 1.757074 14 H 2.172643 4.315907 4.956867 4.189591 2.922764 15 C 3.407138 3.749588 3.749605 3.939483 5.442976 16 C 2.561441 3.834613 3.270721 2.189264 3.452700 17 C 1.570714 3.270714 3.834621 3.511951 3.949522 18 H 3.664030 3.297749 3.297768 4.154800 5.668359 19 H 3.309869 4.872983 4.211042 2.518714 3.681334 20 H 2.193472 4.211038 4.872990 4.202516 4.367089 21 H 4.378541 4.768713 4.768730 4.803048 6.437797 22 O 2.500311 3.361673 4.140503 4.324548 5.179729 23 O 3.495918 4.140487 3.361683 2.775794 4.633213 11 12 13 14 15 11 H 0.000000 12 H 2.510863 0.000000 13 H 2.922778 4.189572 0.000000 14 H 1.757075 2.523199 2.337340 0.000000 15 C 5.442957 3.939461 4.956803 4.956824 0.000000 16 C 3.949517 3.511940 2.683128 3.298825 2.310013 17 C 3.452690 2.189248 3.298793 2.683147 2.310014 18 H 5.668332 4.154780 5.509412 5.509428 1.102437 19 H 4.367094 4.202506 2.420087 3.374052 3.086137 20 H 3.681340 2.518701 3.374015 2.420113 3.086136 21 H 6.437782 4.803026 5.778555 5.778580 1.100461 22 O 4.633199 2.775772 4.640099 4.019956 1.409937 23 O 5.179715 4.324530 4.019939 4.640127 1.409938 16 17 18 19 20 16 C 0.000000 17 C 1.575686 0.000000 18 H 2.986512 2.986513 0.000000 19 H 1.099248 2.221361 3.920167 0.000000 20 H 2.221361 1.099248 3.920167 2.364747 0.000000 21 H 3.118894 3.118896 1.789455 3.644246 3.644246 22 O 2.369562 1.412185 2.071291 3.105590 2.052083 23 O 1.412183 2.369562 2.071290 2.052084 3.105590 21 22 23 21 H 0.000000 22 O 2.052192 0.000000 23 O 2.052193 2.297768 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617301 0.668291 1.497429 2 6 0 0.617312 -0.668304 1.497426 3 6 0 0.762350 -1.299066 0.123511 4 6 0 2.042655 -0.777646 -0.571841 5 6 0 2.042652 0.777662 -0.571825 6 6 0 0.762332 1.299063 0.123516 7 1 0 0.392014 1.271401 2.372837 8 1 0 0.392035 -1.271424 2.372830 9 1 0 0.742645 -2.392903 0.155754 10 1 0 2.923848 -1.166981 -0.053783 11 1 0 2.923828 1.166988 -0.053732 12 1 0 0.742616 2.392900 0.155768 13 1 0 2.083101 -1.168650 -1.596653 14 1 0 2.083123 1.168690 -1.596627 15 6 0 -2.386512 -0.000003 0.199652 16 6 0 -0.435728 -0.787842 -0.754241 17 6 0 -0.435728 0.787844 -0.754236 18 1 0 -2.455363 -0.000007 1.299937 19 1 0 -0.330379 -1.182369 -1.774827 20 1 0 -0.330382 1.182378 -1.774820 21 1 0 -3.405203 -0.000004 -0.216623 22 8 0 -1.705107 1.148883 -0.251647 23 8 0 -1.705103 -1.148885 -0.251652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0326256 1.1561219 1.0519040 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 673.4943518845 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= 9.36D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.000010 0.012840 -0.000005 Ang= -1.47 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) = -500.583430587 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 6 -0.003152125 0.004064637 -0.005033616 2 6 -0.003151957 -0.004064333 -0.005033669 3 6 -0.009439930 0.002673272 -0.000433611 4 6 0.001846086 -0.000018786 0.000322156 5 6 0.001846538 0.000018714 0.000322904 6 6 -0.009436044 -0.002671780 -0.000430629 7 1 0.003384542 0.000391555 0.000539107 8 1 0.003384569 -0.000391219 0.000539125 9 1 0.000639377 0.000306959 0.000574355 10 1 0.000256632 -0.000021954 0.000446541 11 1 0.000256926 0.000022153 0.000446177 12 1 0.000639835 -0.000306665 0.000574724 13 1 0.000087989 0.000157994 0.000048351 14 1 0.000087763 -0.000158024 0.000048317 15 6 -0.006069682 -0.000000331 0.003339114 16 6 0.010776454 0.010369582 0.001278494 17 6 0.010772604 -0.010371567 0.001276333 18 1 0.002230341 0.000000154 -0.000865158 19 1 -0.001087487 -0.001053470 0.001152499 20 1 -0.001087293 0.001053203 0.001152328 21 1 0.001027519 0.000000051 -0.000647605 22 8 -0.001906410 0.002244957 0.000191895 23 8 -0.001906248 -0.002245101 0.000191868 ------------------------------------------------------------------- Cartesian Forces: Max 0.010776454 RMS 0.003530162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006513757 RMS 0.001372805 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -6.93D-03 DEPred=-6.08D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 3.0000D-01 8.3571D-01 Trust test= 1.14D+00 RLast= 2.79D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01044 0.01289 0.01862 0.02125 Eigenvalues --- 0.02228 0.02541 0.02558 0.03325 0.03953 Eigenvalues --- 0.04259 0.04651 0.04873 0.05170 0.05224 Eigenvalues --- 0.05271 0.05515 0.06109 0.06800 0.06917 Eigenvalues --- 0.07012 0.07047 0.07919 0.07945 0.07980 Eigenvalues --- 0.08821 0.08930 0.09067 0.09404 0.10506 Eigenvalues --- 0.11864 0.12005 0.12256 0.12503 0.15609 Eigenvalues --- 0.15654 0.16731 0.17260 0.19175 0.22316 Eigenvalues --- 0.25212 0.27748 0.28511 0.31016 0.31624 Eigenvalues --- 0.32464 0.33009 0.33060 0.33623 0.33978 Eigenvalues --- 0.34828 0.34903 0.34938 0.35277 0.35282 Eigenvalues --- 0.36633 0.36755 0.36824 0.40412 0.40557 Eigenvalues --- 0.41353 0.42676 0.49212 RFO step: Lambda=-1.99589701D-03 EMin= 5.95573511D-03 Quartic linear search produced a step of 0.14108. Iteration 1 RMS(Cart)= 0.01862795 RMS(Int)= 0.00055825 Iteration 2 RMS(Cart)= 0.00050493 RMS(Int)= 0.00021176 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52580 0.00161 -0.00601 0.00051 -0.00527 2.52053 R2 2.86999 -0.00527 -0.00126 -0.00269 -0.00385 2.86613 R3 2.05349 -0.00001 -0.00027 0.00004 -0.00023 2.05326 R4 2.86998 -0.00527 -0.00126 -0.00268 -0.00385 2.86613 R5 2.05349 -0.00001 -0.00027 0.00004 -0.00023 2.05326 R6 2.92424 0.00103 -0.00106 0.00671 0.00561 2.92985 R7 2.06829 -0.00030 -0.00013 -0.00058 -0.00071 2.06757 R8 2.96825 -0.00651 -0.01150 -0.02396 -0.03550 2.93275 R9 2.93911 -0.00129 -0.00133 -0.00085 -0.00230 2.93681 R10 2.06704 0.00042 0.00105 -0.00089 0.00016 2.06720 R11 2.07419 -0.00010 0.00077 -0.00100 -0.00022 2.07397 R12 2.92424 0.00103 -0.00105 0.00670 0.00561 2.92985 R13 2.06704 0.00042 0.00105 -0.00089 0.00016 2.06720 R14 2.07419 -0.00010 0.00077 -0.00100 -0.00022 2.07397 R15 2.06828 -0.00030 -0.00013 -0.00058 -0.00071 2.06757 R16 2.96822 -0.00651 -0.01152 -0.02390 -0.03546 2.93276 R17 2.08330 -0.00097 -0.00007 -0.00356 -0.00362 2.07968 R18 2.07957 -0.00072 -0.00079 -0.00264 -0.00343 2.07614 R19 2.66439 0.00111 0.00603 -0.00095 0.00509 2.66948 R20 2.66440 0.00111 0.00603 -0.00095 0.00509 2.66948 R21 2.97761 -0.00621 0.00172 -0.01367 -0.01208 2.96554 R22 2.07728 -0.00078 -0.00113 -0.00096 -0.00209 2.07519 R23 2.66864 0.00390 0.00288 0.00864 0.01152 2.68016 R24 2.07728 -0.00078 -0.00113 -0.00096 -0.00209 2.07518 R25 2.66864 0.00390 0.00288 0.00864 0.01152 2.68016 A1 1.99910 -0.00030 0.00140 -0.00170 -0.00049 1.99861 A2 2.15918 0.00023 -0.00125 0.00742 0.00494 2.16412 A3 2.11538 0.00018 0.00095 0.00307 0.00279 2.11817 A4 1.99910 -0.00030 0.00140 -0.00169 -0.00048 1.99861 A5 2.15918 0.00023 -0.00125 0.00742 0.00494 2.16412 A6 2.11538 0.00018 0.00095 0.00307 0.00279 2.11817 A7 1.92365 -0.00034 0.00386 -0.01894 -0.01519 1.90846 A8 1.96785 -0.00026 0.00146 -0.00666 -0.00558 1.96227 A9 1.87289 -0.00022 -0.00290 0.01043 0.00767 1.88055 A10 1.94431 -0.00073 0.00152 -0.00978 -0.00853 1.93578 A11 1.84450 0.00056 -0.00434 0.01120 0.00692 1.85142 A12 1.90499 0.00108 -0.00008 0.01633 0.01627 1.92126 A13 1.91447 -0.00068 0.00042 -0.00258 -0.00226 1.91221 A14 1.91110 0.00007 -0.00238 -0.00221 -0.00456 1.90653 A15 1.90710 0.00039 0.00131 0.00189 0.00323 1.91034 A16 1.93471 0.00067 0.00013 0.00112 0.00128 1.93599 A17 1.93504 -0.00040 0.00042 -0.00093 -0.00051 1.93453 A18 1.86056 -0.00003 0.00007 0.00286 0.00293 1.86348 A19 1.91447 -0.00068 0.00042 -0.00259 -0.00226 1.91221 A20 1.93471 0.00067 0.00013 0.00112 0.00128 1.93599 A21 1.93504 -0.00040 0.00042 -0.00093 -0.00051 1.93453 A22 1.91109 0.00007 -0.00238 -0.00221 -0.00456 1.90653 A23 1.90711 0.00039 0.00131 0.00189 0.00323 1.91034 A24 1.86056 -0.00003 0.00007 0.00286 0.00292 1.86348 A25 1.92364 -0.00034 0.00386 -0.01893 -0.01518 1.90846 A26 1.96785 -0.00026 0.00146 -0.00666 -0.00558 1.96227 A27 1.87289 -0.00022 -0.00290 0.01042 0.00766 1.88055 A28 1.94431 -0.00073 0.00152 -0.00978 -0.00853 1.93578 A29 1.84451 0.00056 -0.00434 0.01119 0.00692 1.85143 A30 1.90498 0.00108 -0.00009 0.01634 0.01628 1.92127 A31 1.89623 0.00153 -0.00038 0.01465 0.01427 1.91050 A32 1.92799 -0.00009 0.00106 -0.00498 -0.00400 1.92399 A33 1.92799 -0.00009 0.00106 -0.00498 -0.00400 1.92399 A34 1.90318 0.00036 -0.00212 0.00277 0.00069 1.90387 A35 1.90318 0.00036 -0.00212 0.00277 0.00069 1.90387 A36 1.90493 -0.00205 0.00244 -0.00993 -0.00760 1.89734 A37 1.90230 0.00109 0.00105 0.00333 0.00436 1.90667 A38 1.90595 -0.00005 -0.00442 0.00917 0.00467 1.91063 A39 1.98617 -0.00137 -0.00444 -0.00473 -0.00914 1.97703 A40 1.93790 0.00014 0.00325 0.00402 0.00720 1.94510 A41 1.82933 0.00055 0.00202 -0.00148 0.00052 1.82985 A42 1.90161 -0.00032 0.00317 -0.01060 -0.00756 1.89405 A43 1.90231 0.00109 0.00105 0.00333 0.00436 1.90667 A44 1.90596 -0.00005 -0.00442 0.00917 0.00467 1.91063 A45 1.98616 -0.00137 -0.00444 -0.00472 -0.00913 1.97703 A46 1.93790 0.00014 0.00325 0.00402 0.00720 1.94510 A47 1.82933 0.00055 0.00202 -0.00148 0.00052 1.82985 A48 1.90161 -0.00032 0.00317 -0.01060 -0.00756 1.89405 A49 1.91772 0.00044 -0.00365 0.00373 -0.00006 1.91766 A50 1.91772 0.00044 -0.00365 0.00373 -0.00006 1.91766 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.99489 -0.00091 -0.00722 -0.06747 -0.07473 -3.06962 D3 2.99489 0.00091 0.00722 0.06746 0.07473 3.06961 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.97295 -0.00140 0.00454 -0.01994 -0.01535 -0.98830 D6 3.12553 0.00000 -0.00129 0.01252 0.01117 3.13670 D7 1.02741 -0.00104 -0.00015 -0.01068 -0.01084 1.01658 D8 2.31129 -0.00229 -0.00221 -0.08595 -0.08811 2.22317 D9 0.12658 -0.00089 -0.00804 -0.05349 -0.06159 0.06499 D10 -1.97153 -0.00193 -0.00689 -0.07670 -0.08360 -2.05513 D11 0.97295 0.00140 -0.00453 0.01994 0.01535 0.98830 D12 -3.12552 0.00000 0.00130 -0.01253 -0.01118 -3.13670 D13 -1.02741 0.00103 0.00015 0.01067 0.01083 -1.01658 D14 -2.31129 0.00229 0.00221 0.08595 0.08812 -2.22317 D15 -0.12658 0.00089 0.00804 0.05348 0.06159 -0.06499 D16 1.97154 0.00192 0.00690 0.07668 0.08359 2.05513 D17 -0.92494 -0.00113 0.00476 -0.01781 -0.01304 -0.93798 D18 1.20181 -0.00068 0.00366 -0.01950 -0.01580 1.18601 D19 -3.04954 -0.00045 0.00315 -0.01624 -0.01304 -3.06259 D20 -3.12301 0.00000 -0.00093 0.01232 0.01129 -3.11171 D21 -0.99625 0.00044 -0.00203 0.01063 0.00853 -0.98772 D22 1.03557 0.00067 -0.00253 0.01389 0.01129 1.04687 D23 1.09334 -0.00125 0.00096 -0.00874 -0.00779 1.08555 D24 -3.06309 -0.00080 -0.00014 -0.01043 -0.01055 -3.07364 D25 -1.03126 -0.00057 -0.00065 -0.00717 -0.00779 -1.03905 D26 0.96753 -0.00016 -0.00053 -0.00657 -0.00705 0.96048 D27 3.08731 0.00065 0.00140 0.00607 0.00749 3.09480 D28 -1.06704 -0.00075 -0.00108 -0.00408 -0.00505 -1.07208 D29 -1.08516 0.00005 -0.00132 0.00465 0.00331 -1.08185 D30 1.03463 0.00086 0.00061 0.01730 0.01784 1.05247 D31 -3.11972 -0.00054 -0.00188 0.00715 0.00531 -3.11441 D32 3.10516 0.00003 -0.00060 0.00136 0.00077 3.10593 D33 -1.05824 0.00084 0.00134 0.01401 0.01531 -1.04293 D34 1.07060 -0.00056 -0.00115 0.00385 0.00277 1.07337 D35 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 2.11254 0.00008 -0.00261 -0.00374 -0.00635 2.10618 D37 -2.10781 0.00021 -0.00217 -0.00006 -0.00221 -2.11003 D38 -2.11258 -0.00008 0.00261 0.00375 0.00637 -2.10621 D39 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D40 2.06281 0.00013 0.00044 0.00369 0.00415 2.06696 D41 2.10777 -0.00021 0.00217 0.00007 0.00223 2.11000 D42 -2.06286 -0.00013 -0.00044 -0.00367 -0.00413 -2.06699 D43 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D44 0.92496 0.00113 -0.00476 0.01781 0.01304 0.93800 D45 3.12302 0.00000 0.00092 -0.01231 -0.01129 3.11173 D46 -1.09333 0.00125 -0.00096 0.00876 0.00780 -1.08553 D47 -1.20178 0.00068 -0.00366 0.01949 0.01579 -1.18599 D48 0.99628 -0.00044 0.00203 -0.01063 -0.00853 0.98775 D49 3.06312 0.00080 0.00014 0.01044 0.01056 3.07367 D50 3.04957 0.00045 -0.00315 0.01623 0.01303 3.06261 D51 -1.03555 -0.00067 0.00253 -0.01389 -0.01129 -1.04685 D52 1.03129 0.00057 0.00064 0.00717 0.00780 1.03908 D53 -0.96752 0.00016 0.00053 0.00657 0.00704 -0.96048 D54 -3.08731 -0.00065 -0.00140 -0.00607 -0.00749 -3.09480 D55 1.06704 0.00075 0.00108 0.00408 0.00505 1.07209 D56 1.08516 -0.00005 0.00133 -0.00466 -0.00331 1.08185 D57 -1.03463 -0.00086 -0.00061 -0.01730 -0.01784 -1.05247 D58 3.11972 0.00054 0.00188 -0.00715 -0.00531 3.11441 D59 -3.10515 -0.00003 0.00060 -0.00136 -0.00077 -3.10593 D60 1.05824 -0.00084 -0.00134 -0.01400 -0.01530 1.04293 D61 -1.07060 0.00056 0.00115 -0.00385 -0.00277 -1.07337 D62 1.90915 -0.00158 -0.00005 -0.03787 -0.03788 1.87127 D63 -2.29133 0.00048 -0.00119 -0.02118 -0.02235 -2.31368 D64 -0.21390 -0.00007 -0.00355 -0.02203 -0.02555 -0.23945 D65 -1.90915 0.00158 0.00005 0.03787 0.03788 -1.87127 D66 2.29133 -0.00048 0.00119 0.02118 0.02235 2.31367 D67 0.21390 0.00007 0.00355 0.02203 0.02555 0.23945 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10023 0.00073 -0.00278 0.01603 0.01326 2.11349 D70 -2.13230 0.00073 0.00354 0.00467 0.00820 -2.12410 D71 -2.10024 -0.00073 0.00278 -0.01604 -0.01326 -2.11350 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.05065 0.00000 0.00632 -0.01136 -0.00506 2.04559 D74 2.13230 -0.00073 -0.00354 -0.00467 -0.00820 2.12409 D75 -2.05065 0.00000 -0.00632 0.01136 0.00505 -2.04560 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.94905 0.00070 -0.00177 -0.01334 -0.01517 1.93388 D78 -0.12762 -0.00025 -0.00197 -0.01386 -0.01585 -0.14347 D79 -2.20290 -0.00054 -0.00820 -0.01254 -0.02080 -2.22370 D80 -1.94905 -0.00070 0.00177 0.01334 0.01517 -1.93388 D81 0.12763 0.00025 0.00197 0.01386 0.01585 0.14348 D82 2.20290 0.00054 0.00820 0.01254 0.02080 2.22370 Item Value Threshold Converged? Maximum Force 0.006514 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.093615 0.001800 NO RMS Displacement 0.018709 0.001200 NO Predicted change in Energy=-1.187300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659721 0.666876 1.476997 2 6 0 0.659737 -0.666929 1.476964 3 6 0 0.782307 -1.296147 0.102403 4 6 0 2.070256 -0.777007 -0.587133 5 6 0 2.070244 0.777086 -0.587084 6 6 0 0.782279 1.296163 0.102466 7 1 0 0.515385 1.274355 2.366213 8 1 0 0.515417 -1.274455 2.366151 9 1 0 0.773862 -2.389527 0.141529 10 1 0 2.944623 -1.167686 -0.058453 11 1 0 2.944596 1.167745 -0.058364 12 1 0 0.773805 2.389540 0.141643 13 1 0 2.119125 -1.167430 -1.611673 14 1 0 2.119125 1.167573 -1.611600 15 6 0 -2.340655 -0.000035 0.239529 16 6 0 -0.402674 -0.784637 -0.759401 17 6 0 -0.402693 0.784657 -0.759368 18 1 0 -2.355981 -0.000057 1.339943 19 1 0 -0.314767 -1.186118 -1.777732 20 1 0 -0.314795 1.186182 -1.777682 21 1 0 -3.371318 -0.000041 -0.140939 22 8 0 -1.671392 1.147942 -0.239800 23 8 0 -1.671362 -1.147976 -0.239845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333806 0.000000 3 C 2.399583 1.516693 0.000000 4 C 2.887047 2.502434 1.550412 0.000000 5 C 2.502430 2.887041 2.536232 1.554093 0.000000 6 C 1.516693 2.399582 2.592310 2.536231 1.550412 7 H 1.086540 2.140137 3.435632 3.917648 3.374438 8 H 2.140136 1.086540 2.279530 3.374443 3.917640 9 H 3.337380 2.182602 1.094112 2.193583 3.498417 10 H 3.308173 2.798029 2.172093 1.093915 2.196845 11 H 2.798010 3.308148 3.282088 2.196845 1.093915 12 H 2.182603 3.337379 3.685906 3.498417 2.193583 13 H 3.877425 3.452535 2.177546 1.097498 2.198480 14 H 3.452534 3.877427 3.285545 2.198480 1.097498 15 C 3.313360 3.313360 3.384023 4.554470 4.554475 16 C 2.870027 2.478690 1.551944 2.478935 2.929846 17 C 2.478694 2.870025 2.544921 2.929836 2.478943 18 H 3.091608 3.091609 3.613891 4.889667 4.889668 19 H 3.869946 3.436898 2.179585 2.696894 3.310603 20 H 3.436902 3.869943 3.301562 3.310587 2.696905 21 H 4.394515 4.394514 4.357948 5.514843 5.514850 22 O 2.934775 3.416899 3.480132 4.222085 3.775975 23 O 3.416897 2.934768 2.481851 3.775968 4.222092 6 7 8 9 10 6 C 0.000000 7 H 2.279530 0.000000 8 H 3.435631 2.548810 0.000000 9 H 3.685906 4.294189 2.501824 0.000000 10 H 3.282100 4.212336 3.433824 2.499018 0.000000 11 H 2.172090 3.433804 4.212306 4.172077 2.335431 12 H 1.094112 2.501826 4.294189 4.779067 4.172092 13 H 3.285532 4.935370 4.290271 2.525267 1.758960 14 H 2.177548 4.290266 4.935370 4.187619 2.923550 15 C 3.384026 3.782040 3.782039 3.926766 5.420920 16 C 2.544928 3.853797 3.294221 2.184395 3.441287 17 C 1.551952 3.294227 3.853795 3.503047 3.937951 18 H 3.613891 3.304860 3.304863 4.116026 5.604933 19 H 3.301571 4.890334 4.227148 2.513339 3.685090 20 H 2.179593 4.227155 4.890331 4.201695 4.372671 21 H 4.357953 4.797536 4.797535 4.792905 6.423496 22 O 2.481857 3.404303 4.176257 4.317217 5.167458 23 O 3.480136 4.176253 3.404294 2.768757 4.619590 11 12 13 14 15 11 H 0.000000 12 H 2.499024 0.000000 13 H 2.923562 4.187605 0.000000 14 H 1.758961 2.525262 2.335003 0.000000 15 C 5.420916 3.926769 4.967837 4.967860 0.000000 16 C 3.937952 3.503054 2.689307 3.301036 2.317160 17 C 3.441294 2.184403 3.301005 2.689329 2.317161 18 H 5.604921 4.116024 5.486471 5.486487 1.100521 19 H 4.372682 4.201704 2.439622 3.389881 3.095215 20 H 3.685108 2.513350 3.389840 2.439651 3.095216 21 H 6.423496 4.792910 5.802656 5.802683 1.098645 22 O 4.619595 2.768764 4.648764 4.031159 1.412629 23 O 5.167453 4.317221 4.031139 4.648792 1.412629 16 17 18 19 20 16 C 0.000000 17 C 1.569295 0.000000 18 H 2.972914 2.972913 0.000000 19 H 1.098141 2.220079 3.910651 0.000000 20 H 2.220079 1.098140 3.910651 2.372300 0.000000 21 H 3.132240 3.132241 1.795527 3.664474 3.664476 22 O 2.369492 1.418282 2.069336 3.107009 2.051073 23 O 1.418281 2.369493 2.069336 2.051073 3.107010 21 22 23 21 H 0.000000 22 O 2.053627 0.000000 23 O 2.053627 2.295918 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609475 0.666908 1.486769 2 6 0 0.609473 -0.666897 1.486772 3 6 0 0.746069 -1.296154 0.113552 4 6 0 2.041001 -0.777051 -0.562805 5 6 0 2.041011 0.777042 -0.562800 6 6 0 0.746076 1.296156 0.113544 7 1 0 0.456071 1.274414 2.374448 8 1 0 0.456069 -1.274396 2.374455 9 1 0 0.737209 -2.389532 0.152619 10 1 0 2.909917 -1.167727 -0.025211 11 1 0 2.909921 1.167704 -0.025186 12 1 0 0.737218 2.389534 0.152603 13 1 0 2.100328 -1.167502 -1.586783 14 1 0 2.100360 1.167501 -1.586773 15 6 0 -2.378114 0.000005 0.218734 16 6 0 -0.430041 -0.784652 -0.760326 17 6 0 -0.430038 0.784643 -0.760335 18 1 0 -2.404679 0.000013 1.318934 19 1 0 -0.331741 -1.186161 -1.777695 20 1 0 -0.331736 1.186139 -1.777710 21 1 0 -3.404835 0.000002 -0.172242 22 8 0 -1.703973 1.147960 -0.253764 23 8 0 -1.703974 -1.147958 -0.253747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0419591 1.1630509 1.0570621 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 674.7854372607 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000483 0.000002 Ang= 0.06 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) = -500.584958730 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873323 0.006053003 -0.002608276 2 6 -0.000872906 -0.006052891 -0.002607927 3 6 -0.002721128 0.000865720 0.002154229 4 6 0.001670113 -0.000118321 0.000239940 5 6 0.001669714 0.000118326 0.000239728 6 6 -0.002723366 -0.000867174 0.002152912 7 1 0.001601762 0.000211579 0.000208016 8 1 0.001601674 -0.000211657 0.000207984 9 1 -0.000560932 0.000039330 -0.000111113 10 1 0.000314968 -0.000013821 0.000040381 11 1 0.000315043 0.000013777 0.000040219 12 1 -0.000561157 -0.000039460 -0.000111266 13 1 0.000042439 -0.000070635 0.000042576 14 1 0.000042361 0.000070692 0.000042484 15 6 -0.000150728 -0.000000161 0.001069115 16 6 0.003208331 0.007488659 0.000241534 17 6 0.003209741 -0.007487327 0.000242649 18 1 0.000759367 0.000000010 -0.000105476 19 1 -0.001011496 -0.000533761 0.000340168 20 1 -0.001011265 0.000533963 0.000340282 21 1 0.000286055 0.000000056 -0.000391674 22 8 -0.002117312 0.001257755 -0.000833327 23 8 -0.002117956 -0.001257665 -0.000833159 ------------------------------------------------------------------- Cartesian Forces: Max 0.007488659 RMS 0.002004047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004290461 RMS 0.000746525 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -1.53D-03 DEPred=-1.19D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 5.0454D-01 7.7140D-01 Trust test= 1.29D+00 RLast= 2.57D-01 DXMaxT set to 5.05D-01 ITU= 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.00936 0.01294 0.01511 0.02112 Eigenvalues --- 0.02237 0.02523 0.02552 0.03321 0.03941 Eigenvalues --- 0.04392 0.04694 0.04866 0.05105 0.05180 Eigenvalues --- 0.05277 0.05463 0.06110 0.06593 0.06948 Eigenvalues --- 0.07042 0.07184 0.07893 0.07921 0.07988 Eigenvalues --- 0.08582 0.08854 0.08989 0.09417 0.10452 Eigenvalues --- 0.11798 0.11931 0.12196 0.12471 0.15870 Eigenvalues --- 0.15898 0.17186 0.18269 0.19081 0.21922 Eigenvalues --- 0.25357 0.28495 0.29082 0.30178 0.31640 Eigenvalues --- 0.32464 0.32983 0.33060 0.33599 0.33983 Eigenvalues --- 0.34747 0.34903 0.34965 0.35277 0.35279 Eigenvalues --- 0.36592 0.36656 0.36824 0.40170 0.40497 Eigenvalues --- 0.41317 0.43006 0.49364 RFO step: Lambda=-5.28232493D-04 EMin= 5.96432723D-03 Quartic linear search produced a step of 0.56408. Iteration 1 RMS(Cart)= 0.01775270 RMS(Int)= 0.00047318 Iteration 2 RMS(Cart)= 0.00040429 RMS(Int)= 0.00024370 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00024370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52053 0.00429 -0.00297 0.01158 0.00890 2.52943 R2 2.86613 -0.00305 -0.00217 -0.00778 -0.00983 2.85631 R3 2.05326 0.00008 -0.00013 0.00008 -0.00005 2.05321 R4 2.86613 -0.00305 -0.00217 -0.00778 -0.00983 2.85630 R5 2.05326 0.00008 -0.00013 0.00008 -0.00005 2.05321 R6 2.92985 0.00142 0.00317 0.00544 0.00857 2.93843 R7 2.06757 -0.00004 -0.00040 -0.00005 -0.00045 2.06712 R8 2.93275 0.00005 -0.02002 0.01233 -0.00776 2.92499 R9 2.93681 -0.00017 -0.00130 0.00340 0.00200 2.93881 R10 2.06720 0.00028 0.00009 0.00138 0.00147 2.06867 R11 2.07397 -0.00001 -0.00013 0.00072 0.00060 2.07457 R12 2.92985 0.00142 0.00317 0.00544 0.00857 2.93843 R13 2.06720 0.00028 0.00009 0.00138 0.00147 2.06867 R14 2.07397 -0.00001 -0.00013 0.00073 0.00060 2.07457 R15 2.06757 -0.00004 -0.00040 -0.00005 -0.00045 2.06712 R16 2.93276 0.00005 -0.02000 0.01222 -0.00784 2.92492 R17 2.07968 -0.00012 -0.00204 0.00041 -0.00163 2.07805 R18 2.07614 -0.00013 -0.00194 -0.00046 -0.00240 2.07374 R19 2.66948 -0.00036 0.00287 0.00260 0.00547 2.67496 R20 2.66948 -0.00036 0.00287 0.00260 0.00547 2.67496 R21 2.96554 -0.00396 -0.00681 -0.01755 -0.02456 2.94098 R22 2.07519 -0.00020 -0.00118 -0.00125 -0.00243 2.07275 R23 2.68016 0.00169 0.00650 0.00334 0.00984 2.69000 R24 2.07518 -0.00020 -0.00118 -0.00125 -0.00243 2.07275 R25 2.68016 0.00169 0.00650 0.00333 0.00983 2.69000 A1 1.99861 -0.00047 -0.00027 -0.00052 -0.00102 1.99759 A2 2.16412 0.00033 0.00279 0.00114 0.00249 2.16661 A3 2.11817 0.00015 0.00157 0.00063 0.00077 2.11894 A4 1.99861 -0.00047 -0.00027 -0.00053 -0.00103 1.99758 A5 2.16412 0.00033 0.00278 0.00114 0.00250 2.16661 A6 2.11817 0.00015 0.00157 0.00063 0.00078 2.11894 A7 1.90846 -0.00038 -0.00857 -0.00593 -0.01454 1.89392 A8 1.96227 -0.00015 -0.00315 0.00341 -0.00001 1.96226 A9 1.88055 0.00036 0.00432 0.00630 0.01073 1.89128 A10 1.93578 -0.00014 -0.00481 0.00429 -0.00066 1.93511 A11 1.85142 0.00023 0.00390 -0.00105 0.00294 1.85437 A12 1.92126 0.00011 0.00918 -0.00726 0.00188 1.92314 A13 1.91221 -0.00026 -0.00128 -0.00085 -0.00223 1.90998 A14 1.90653 0.00018 -0.00257 0.00045 -0.00209 1.90444 A15 1.91034 0.00006 0.00182 0.00021 0.00207 1.91240 A16 1.93599 0.00046 0.00072 0.00094 0.00168 1.93767 A17 1.93453 -0.00034 -0.00029 -0.00007 -0.00032 1.93421 A18 1.86348 -0.00008 0.00165 -0.00066 0.00098 1.86446 A19 1.91221 -0.00026 -0.00128 -0.00085 -0.00222 1.90999 A20 1.93599 0.00046 0.00072 0.00094 0.00168 1.93767 A21 1.93453 -0.00034 -0.00029 -0.00007 -0.00032 1.93421 A22 1.90653 0.00018 -0.00257 0.00045 -0.00209 1.90444 A23 1.91034 0.00005 0.00182 0.00021 0.00207 1.91240 A24 1.86348 -0.00008 0.00165 -0.00066 0.00097 1.86446 A25 1.90846 -0.00038 -0.00856 -0.00593 -0.01454 1.89392 A26 1.96227 -0.00015 -0.00315 0.00341 -0.00001 1.96226 A27 1.88055 0.00036 0.00432 0.00631 0.01074 1.89129 A28 1.93578 -0.00014 -0.00481 0.00429 -0.00067 1.93511 A29 1.85143 0.00023 0.00390 -0.00104 0.00295 1.85437 A30 1.92127 0.00011 0.00918 -0.00728 0.00186 1.92312 A31 1.91050 0.00060 0.00805 0.00216 0.01021 1.92071 A32 1.92399 0.00004 -0.00225 0.00276 0.00053 1.92452 A33 1.92399 0.00004 -0.00225 0.00276 0.00053 1.92452 A34 1.90387 -0.00024 0.00039 -0.00510 -0.00464 1.89923 A35 1.90387 -0.00024 0.00039 -0.00510 -0.00464 1.89923 A36 1.89734 -0.00022 -0.00428 0.00234 -0.00224 1.89510 A37 1.90667 0.00059 0.00246 0.00213 0.00455 1.91121 A38 1.91063 0.00003 0.00264 -0.00308 -0.00057 1.91005 A39 1.97703 -0.00037 -0.00515 0.00046 -0.00463 1.97239 A40 1.94510 -0.00006 0.00406 0.00388 0.00794 1.95304 A41 1.82985 0.00042 0.00029 0.00457 0.00479 1.83464 A42 1.89405 -0.00059 -0.00427 -0.00754 -0.01182 1.88223 A43 1.90667 0.00059 0.00246 0.00214 0.00455 1.91122 A44 1.91063 0.00003 0.00264 -0.00309 -0.00058 1.91005 A45 1.97703 -0.00037 -0.00515 0.00045 -0.00464 1.97239 A46 1.94510 -0.00006 0.00406 0.00389 0.00795 1.95304 A47 1.82985 0.00042 0.00029 0.00457 0.00480 1.83464 A48 1.89405 -0.00059 -0.00426 -0.00754 -0.01182 1.88223 A49 1.91766 -0.00038 -0.00003 -0.00925 -0.00966 1.90800 A50 1.91766 -0.00038 -0.00003 -0.00925 -0.00966 1.90800 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.06962 -0.00018 -0.04215 -0.01952 -0.06177 -3.13138 D3 3.06961 0.00018 0.04215 0.01953 0.06178 3.13139 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 -0.98830 -0.00098 -0.00866 -0.00610 -0.01474 -1.00305 D6 3.13670 -0.00042 0.00630 -0.00967 -0.00342 3.13328 D7 1.01658 -0.00071 -0.00611 -0.00700 -0.01313 1.00345 D8 2.22317 -0.00116 -0.04970 -0.02509 -0.07473 2.14844 D9 0.06499 -0.00060 -0.03474 -0.02866 -0.06341 0.00158 D10 -2.05513 -0.00089 -0.04716 -0.02599 -0.07312 -2.12825 D11 0.98830 0.00098 0.00866 0.00611 0.01475 1.00306 D12 -3.13670 0.00042 -0.00631 0.00969 0.00343 -3.13327 D13 -1.01658 0.00071 0.00611 0.00703 0.01315 -1.00343 D14 -2.22317 0.00116 0.04970 0.02509 0.07473 -2.14844 D15 -0.06499 0.00060 0.03474 0.02866 0.06341 -0.00158 D16 2.05513 0.00089 0.04715 0.02601 0.07313 2.12826 D17 -0.93798 -0.00104 -0.00736 -0.00541 -0.01278 -0.95076 D18 1.18601 -0.00052 -0.00891 -0.00450 -0.01343 1.17258 D19 -3.06259 -0.00048 -0.00736 -0.00492 -0.01228 -3.07486 D20 -3.11171 -0.00049 0.00637 -0.00854 -0.00221 -3.11392 D21 -0.98772 0.00003 0.00481 -0.00762 -0.00285 -0.99058 D22 1.04687 0.00007 0.00637 -0.00804 -0.00170 1.04516 D23 1.08555 -0.00068 -0.00440 -0.00153 -0.00588 1.07967 D24 -3.07364 -0.00017 -0.00595 -0.00061 -0.00652 -3.08017 D25 -1.03905 -0.00013 -0.00440 -0.00103 -0.00537 -1.04443 D26 0.96048 -0.00003 -0.00397 -0.00480 -0.00877 0.95171 D27 3.09480 0.00028 0.00423 -0.00060 0.00365 3.09846 D28 -1.07208 -0.00071 -0.00285 -0.01216 -0.01490 -1.08698 D29 -1.08185 0.00012 0.00187 -0.00047 0.00135 -1.08050 D30 1.05247 0.00043 0.01006 0.00373 0.01377 1.06624 D31 -3.11441 -0.00056 0.00299 -0.00784 -0.00478 -3.11919 D32 3.10593 0.00009 0.00043 -0.00104 -0.00062 3.10532 D33 -1.04293 0.00040 0.00863 0.00316 0.01180 -1.03113 D34 1.07337 -0.00059 0.00156 -0.00840 -0.00675 1.06662 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 2.10618 0.00035 -0.00358 0.00062 -0.00298 2.10320 D37 -2.11003 0.00032 -0.00125 0.00035 -0.00090 -2.11092 D38 -2.10621 -0.00035 0.00359 -0.00060 0.00301 -2.10321 D39 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 D40 2.06696 -0.00002 0.00234 -0.00026 0.00210 2.06905 D41 2.11000 -0.00032 0.00126 -0.00033 0.00092 2.11092 D42 -2.06699 0.00002 -0.00233 0.00027 -0.00207 -2.06907 D43 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D44 0.93800 0.00104 0.00736 0.00539 0.01275 0.95076 D45 3.11173 0.00049 -0.00637 0.00851 0.00218 3.11391 D46 -1.08553 0.00068 0.00440 0.00148 0.00583 -1.07969 D47 -1.18599 0.00052 0.00891 0.00448 0.01340 -1.17258 D48 0.98775 -0.00003 -0.00481 0.00760 0.00283 0.99057 D49 3.07367 0.00017 0.00595 0.00057 0.00648 3.08015 D50 3.06261 0.00048 0.00735 0.00490 0.01226 3.07486 D51 -1.04685 -0.00007 -0.00637 0.00802 0.00168 -1.04516 D52 1.03908 0.00013 0.00440 0.00099 0.00533 1.04441 D53 -0.96048 0.00003 0.00397 0.00480 0.00876 -0.95172 D54 -3.09480 -0.00028 -0.00422 0.00059 -0.00366 -3.09846 D55 1.07209 0.00071 0.00285 0.01216 0.01490 1.08698 D56 1.08185 -0.00012 -0.00187 0.00048 -0.00135 1.08050 D57 -1.05247 -0.00043 -0.01007 -0.00373 -0.01377 -1.06624 D58 3.11441 0.00056 -0.00300 0.00785 0.00479 3.11920 D59 -3.10593 -0.00009 -0.00044 0.00104 0.00062 -3.10531 D60 1.04293 -0.00040 -0.00863 -0.00317 -0.01180 1.03113 D61 -1.07337 0.00059 -0.00156 0.00841 0.00675 -1.06661 D62 1.87127 -0.00055 -0.02137 -0.01903 -0.04041 1.83086 D63 -2.31368 0.00007 -0.01261 -0.01788 -0.03045 -2.34412 D64 -0.23945 -0.00049 -0.01441 -0.02561 -0.03997 -0.27942 D65 -1.87127 0.00055 0.02137 0.01903 0.04041 -1.83086 D66 2.31367 -0.00007 0.01261 0.01788 0.03045 2.34412 D67 0.23945 0.00049 0.01441 0.02561 0.03997 0.27941 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11349 0.00038 0.00748 0.00006 0.00755 2.12105 D70 -2.12410 -0.00011 0.00463 -0.00429 0.00030 -2.12380 D71 -2.11350 -0.00038 -0.00748 -0.00007 -0.00756 -2.12105 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.04559 -0.00050 -0.00285 -0.00435 -0.00725 2.03834 D74 2.12409 0.00011 -0.00463 0.00429 -0.00030 2.12379 D75 -2.04560 0.00050 0.00285 0.00435 0.00725 -2.03835 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.93388 0.00045 -0.00856 -0.00933 -0.01798 1.91590 D78 -0.14347 -0.00033 -0.00894 -0.01509 -0.02405 -0.16752 D79 -2.22370 -0.00018 -0.01173 -0.01834 -0.02999 -2.25369 D80 -1.93388 -0.00045 0.00856 0.00932 0.01797 -1.91590 D81 0.14348 0.00033 0.00894 0.01509 0.02405 0.16753 D82 2.22370 0.00018 0.01173 0.01834 0.03000 2.25370 Item Value Threshold Converged? Maximum Force 0.004290 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.101717 0.001800 NO RMS Displacement 0.017818 0.001200 NO Predicted change in Energy=-5.120541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651943 0.669222 1.469383 2 6 0 0.651972 -0.669293 1.469357 3 6 0 0.764578 -1.294944 0.098048 4 6 0 2.067192 -0.777540 -0.575268 5 6 0 2.067161 0.777612 -0.575235 6 6 0 0.764527 1.294939 0.098103 7 1 0 0.569198 1.278933 2.364881 8 1 0 0.569243 -1.279045 2.364828 9 1 0 0.753051 -2.388103 0.135828 10 1 0 2.932251 -1.170200 -0.031353 11 1 0 2.932202 1.170278 -0.031299 12 1 0 0.752964 2.388096 0.135933 13 1 0 2.131849 -1.167752 -1.599354 14 1 0 2.131809 1.167872 -1.599303 15 6 0 -2.340141 -0.000027 0.239095 16 6 0 -0.407068 -0.778135 -0.771407 17 6 0 -0.407079 0.778165 -0.771363 18 1 0 -2.321464 -0.000055 1.338594 19 1 0 -0.317451 -1.187234 -1.785161 20 1 0 -0.317463 1.187325 -1.785091 21 1 0 -3.377259 -0.000024 -0.119541 22 8 0 -1.683593 1.149380 -0.262424 23 8 0 -1.683576 -1.149397 -0.262485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338514 0.000000 3 C 2.398164 1.511491 0.000000 4 C 2.876917 2.488987 1.554949 0.000000 5 C 2.488986 2.876916 2.538802 1.555152 0.000000 6 C 1.511492 2.398168 2.589883 2.538806 1.554949 7 H 1.086513 2.145786 3.435338 3.888129 3.337589 8 H 2.145787 1.086513 2.275236 3.337592 3.888131 9 H 3.337039 2.177803 1.093873 2.196937 3.500606 10 H 3.291730 2.775376 2.175112 1.094692 2.199581 11 H 2.775371 3.291723 3.285216 2.199577 1.094692 12 H 2.177803 3.337041 3.683253 3.500608 2.196937 13 H 3.870626 3.443179 2.183296 1.097815 2.199419 14 H 3.443180 3.870628 3.288736 2.199421 1.097815 15 C 3.303645 3.303665 3.366895 4.548879 4.548864 16 C 2.870102 2.480813 1.547836 2.482022 2.929272 17 C 2.480794 2.870113 2.535041 2.929281 2.482001 18 H 3.050604 3.050622 3.569221 4.850531 4.850518 19 H 3.870169 3.435102 2.174595 2.705220 3.318269 20 H 3.435082 3.870176 3.298285 3.318276 2.705189 21 H 4.382584 4.382604 4.344994 5.518539 5.518522 22 O 2.946937 3.429504 3.478247 4.228390 3.782091 23 O 3.429489 2.946957 2.478835 3.782113 4.228381 6 7 8 9 10 6 C 0.000000 7 H 2.275234 0.000000 8 H 3.435341 2.557978 0.000000 9 H 3.683253 4.295304 2.496445 0.000000 10 H 3.285223 4.162236 3.367096 2.502029 0.000000 11 H 2.175109 3.367087 4.162232 4.175967 2.340477 12 H 1.093872 2.496442 4.295305 4.776199 4.175972 13 H 3.288735 4.913584 4.262495 2.530058 1.760475 14 H 2.183299 4.262492 4.913588 4.190061 2.926730 15 C 3.366865 3.823475 3.823500 3.909145 5.407455 16 C 2.535019 3.875684 3.322660 2.181960 3.442738 17 C 1.547801 3.322636 3.875695 3.492012 3.936351 18 H 3.569197 3.323402 3.323426 4.074562 5.554053 19 H 3.298264 4.908256 4.244651 2.505645 3.692789 20 H 2.174559 4.244624 4.908265 4.197573 4.381114 21 H 4.344962 4.835556 4.835583 4.777823 6.417710 22 O 2.478802 3.463319 4.227881 4.313888 5.171060 23 O 3.478220 4.227863 3.463348 2.762281 4.621657 11 12 13 14 15 11 H 0.000000 12 H 2.502025 0.000000 13 H 2.926729 4.190059 0.000000 14 H 1.760475 2.530060 2.335624 0.000000 15 C 5.407433 3.909101 4.974151 4.974137 0.000000 16 C 3.936343 3.491985 2.698777 3.304277 2.315889 17 C 3.442709 2.181917 3.304287 2.698760 2.315888 18 H 5.554034 4.074526 5.461414 5.461403 1.099658 19 H 4.381112 4.197543 2.456416 3.402931 3.098120 20 H 3.692751 2.505593 3.402943 2.456386 3.098122 21 H 6.417686 4.777774 5.822689 5.822672 1.097375 22 O 4.621625 2.762230 4.659837 4.042880 1.415526 23 O 5.171049 4.313852 4.042898 4.659827 1.415526 16 17 18 19 20 16 C 0.000000 17 C 1.556299 0.000000 18 H 2.953375 2.953373 0.000000 19 H 1.096854 2.213280 3.896576 0.000000 20 H 2.213282 1.096854 3.896575 2.374559 0.000000 21 H 3.138857 3.138857 1.800239 3.680513 3.680517 22 O 2.367255 1.423484 2.071555 3.105613 2.046036 23 O 1.423486 2.367255 2.071555 2.046038 3.105619 21 22 23 21 H 0.000000 22 O 2.051841 0.000000 23 O 2.051841 2.298778 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622348 0.669238 1.478470 2 6 0 0.622371 -0.669276 1.478460 3 6 0 0.735505 -1.294945 0.107204 4 6 0 2.038383 -0.777556 -0.565614 5 6 0 2.038358 0.777596 -0.565601 6 6 0 0.735466 1.294938 0.107226 7 1 0 0.539259 1.278961 2.373928 8 1 0 0.539293 -1.279017 2.373907 9 1 0 0.723959 -2.388104 0.144992 10 1 0 2.903229 -1.170212 -0.021360 11 1 0 2.903191 1.170265 -0.021335 12 1 0 0.723893 2.388095 0.145037 13 1 0 2.103434 -1.167781 -1.589670 14 1 0 2.103405 1.167843 -1.589649 15 6 0 -2.369263 -0.000012 0.247031 16 6 0 -0.435801 -0.778142 -0.762712 17 6 0 -0.435805 0.778158 -0.762688 18 1 0 -2.351011 -0.000027 1.346537 19 1 0 -0.345794 -1.187254 -1.776426 20 1 0 -0.345796 1.187305 -1.776386 21 1 0 -3.406241 -0.000010 -0.112006 22 8 0 -1.712515 1.149385 -0.254248 23 8 0 -1.712508 -1.149392 -0.254279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0445841 1.1633432 1.0570003 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 674.8875046578 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000008 -0.003322 -0.000004 Ang= -0.38 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) = -500.585537362 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227023 0.000162798 -0.000028446 2 6 0.000225523 -0.000162249 -0.000030472 3 6 0.000335627 0.000375728 0.000800031 4 6 0.000990998 -0.000199258 0.000022417 5 6 0.000993379 0.000199629 0.000023849 6 6 0.000345223 -0.000370912 0.000806849 7 1 0.000130654 -0.000102844 0.000167691 8 1 0.000131017 0.000102871 0.000167691 9 1 -0.000674356 -0.000040381 -0.000359524 10 1 -0.000109122 0.000233062 -0.000302435 11 1 -0.000109146 -0.000232793 -0.000302694 12 1 -0.000672844 0.000041071 -0.000358356 13 1 -0.000034358 -0.000004845 0.000214956 14 1 -0.000034594 0.000004648 0.000214881 15 6 0.001189060 0.000000352 -0.000713167 16 6 0.000235041 0.001220430 0.000758011 17 6 0.000227493 -0.001226261 0.000751194 18 1 0.000189282 -0.000000043 0.000084975 19 1 -0.000400923 -0.000133238 -0.000435068 20 1 -0.000401896 0.000132384 -0.000436287 21 1 -0.000307834 -0.000000058 0.000307198 22 8 -0.001238946 -0.001713046 -0.000676444 23 8 -0.001236300 0.001712955 -0.000676849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713046 RMS 0.000573284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458562 RMS 0.000315054 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -5.79D-04 DEPred=-5.12D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 8.4853D-01 7.1114D-01 Trust test= 1.13D+00 RLast= 2.37D-01 DXMaxT set to 7.11D-01 ITU= 1 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00598 0.00753 0.01292 0.01650 0.02109 Eigenvalues --- 0.02243 0.02505 0.02557 0.03322 0.03942 Eigenvalues --- 0.04458 0.04715 0.04863 0.05076 0.05184 Eigenvalues --- 0.05285 0.05420 0.06021 0.06738 0.06975 Eigenvalues --- 0.07066 0.07204 0.07872 0.07903 0.07994 Eigenvalues --- 0.08372 0.08896 0.08973 0.09497 0.10357 Eigenvalues --- 0.11755 0.11893 0.12162 0.12463 0.15904 Eigenvalues --- 0.15998 0.17186 0.18414 0.18992 0.22781 Eigenvalues --- 0.25282 0.28484 0.29247 0.30095 0.32464 Eigenvalues --- 0.32619 0.32976 0.33060 0.33533 0.33983 Eigenvalues --- 0.34696 0.34903 0.34974 0.35277 0.35280 Eigenvalues --- 0.36545 0.36685 0.36824 0.39637 0.40491 Eigenvalues --- 0.41259 0.43041 0.49711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.68497518D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19332 -0.19332 Iteration 1 RMS(Cart)= 0.00860664 RMS(Int)= 0.00009248 Iteration 2 RMS(Cart)= 0.00009509 RMS(Int)= 0.00004731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52943 -0.00018 0.00172 -0.00241 -0.00064 2.52878 R2 2.85631 0.00000 -0.00190 0.00053 -0.00135 2.85496 R3 2.05321 0.00007 -0.00001 0.00015 0.00014 2.05336 R4 2.85630 0.00000 -0.00190 0.00054 -0.00134 2.85496 R5 2.05321 0.00007 -0.00001 0.00015 0.00014 2.05335 R6 2.93843 0.00070 0.00166 0.00224 0.00390 2.94232 R7 2.06712 0.00004 -0.00009 0.00010 0.00001 2.06713 R8 2.92499 0.00096 -0.00150 0.00107 -0.00045 2.92454 R9 2.93881 -0.00015 0.00039 0.00013 0.00051 2.93932 R10 2.06867 -0.00032 0.00028 -0.00132 -0.00104 2.06763 R11 2.07457 -0.00020 0.00012 -0.00065 -0.00053 2.07403 R12 2.93843 0.00070 0.00166 0.00224 0.00389 2.94232 R13 2.06867 -0.00032 0.00028 -0.00132 -0.00104 2.06763 R14 2.07457 -0.00020 0.00012 -0.00065 -0.00053 2.07403 R15 2.06712 0.00004 -0.00009 0.00010 0.00001 2.06713 R16 2.92492 0.00097 -0.00152 0.00129 -0.00025 2.92468 R17 2.07805 0.00009 -0.00032 0.00037 0.00006 2.07811 R18 2.07374 0.00019 -0.00046 0.00061 0.00015 2.07389 R19 2.67496 -0.00146 0.00106 -0.00433 -0.00328 2.67167 R20 2.67496 -0.00146 0.00106 -0.00433 -0.00328 2.67167 R21 2.94098 -0.00135 -0.00475 -0.00325 -0.00804 2.93294 R22 2.07275 0.00042 -0.00047 0.00124 0.00077 2.07352 R23 2.69000 0.00025 0.00190 0.00048 0.00238 2.69238 R24 2.07275 0.00042 -0.00047 0.00124 0.00077 2.07352 R25 2.69000 0.00026 0.00190 0.00048 0.00239 2.69238 A1 1.99759 -0.00007 -0.00020 -0.00028 -0.00051 1.99707 A2 2.16661 -0.00014 0.00048 -0.00123 -0.00095 2.16566 A3 2.11894 0.00022 0.00015 0.00155 0.00149 2.12044 A4 1.99758 -0.00007 -0.00020 -0.00027 -0.00050 1.99708 A5 2.16661 -0.00014 0.00048 -0.00124 -0.00096 2.16565 A6 2.11894 0.00021 0.00015 0.00154 0.00149 2.12043 A7 1.89392 -0.00013 -0.00281 -0.00080 -0.00362 1.89030 A8 1.96226 0.00004 0.00000 0.00229 0.00227 1.96453 A9 1.89128 0.00029 0.00207 0.00220 0.00429 1.89557 A10 1.93511 0.00008 -0.00013 0.00159 0.00146 1.93657 A11 1.85437 0.00007 0.00057 0.00001 0.00059 1.85495 A12 1.92314 -0.00033 0.00036 -0.00534 -0.00499 1.91814 A13 1.90998 -0.00016 -0.00043 -0.00090 -0.00135 1.90864 A14 1.90444 0.00023 -0.00040 0.00162 0.00122 1.90566 A15 1.91240 -0.00005 0.00040 -0.00022 0.00018 1.91259 A16 1.93767 0.00005 0.00033 -0.00044 -0.00011 1.93756 A17 1.93421 -0.00001 -0.00006 0.00021 0.00015 1.93436 A18 1.86446 -0.00006 0.00019 -0.00022 -0.00003 1.86443 A19 1.90999 -0.00016 -0.00043 -0.00091 -0.00136 1.90863 A20 1.93767 0.00005 0.00032 -0.00042 -0.00010 1.93756 A21 1.93421 -0.00001 -0.00006 0.00020 0.00015 1.93436 A22 1.90444 0.00023 -0.00040 0.00163 0.00123 1.90567 A23 1.91240 -0.00005 0.00040 -0.00022 0.00018 1.91258 A24 1.86446 -0.00006 0.00019 -0.00021 -0.00003 1.86443 A25 1.89392 -0.00013 -0.00281 -0.00080 -0.00362 1.89030 A26 1.96226 0.00004 0.00000 0.00229 0.00227 1.96453 A27 1.89129 0.00028 0.00208 0.00217 0.00426 1.89555 A28 1.93511 0.00008 -0.00013 0.00159 0.00146 1.93658 A29 1.85437 0.00006 0.00057 -0.00001 0.00057 1.85494 A30 1.92312 -0.00033 0.00036 -0.00530 -0.00496 1.91817 A31 1.92071 -0.00011 0.00197 -0.00066 0.00131 1.92202 A32 1.92452 0.00009 0.00010 0.00011 0.00024 1.92476 A33 1.92452 0.00009 0.00010 0.00011 0.00024 1.92476 A34 1.89923 0.00014 -0.00090 0.00235 0.00151 1.90074 A35 1.89923 0.00014 -0.00090 0.00235 0.00151 1.90074 A36 1.89510 -0.00037 -0.00043 -0.00424 -0.00486 1.89024 A37 1.91121 0.00003 0.00088 -0.00016 0.00071 1.91193 A38 1.91005 0.00002 -0.00011 0.00136 0.00123 1.91128 A39 1.97239 0.00054 -0.00090 0.00343 0.00257 1.97497 A40 1.95304 0.00004 0.00154 0.00057 0.00212 1.95516 A41 1.83464 -0.00033 0.00093 -0.00205 -0.00118 1.83347 A42 1.88223 -0.00030 -0.00228 -0.00325 -0.00553 1.87670 A43 1.91122 0.00002 0.00088 -0.00018 0.00069 1.91191 A44 1.91005 0.00002 -0.00011 0.00138 0.00124 1.91129 A45 1.97239 0.00054 -0.00090 0.00344 0.00258 1.97497 A46 1.95304 0.00004 0.00154 0.00057 0.00211 1.95515 A47 1.83464 -0.00033 0.00093 -0.00205 -0.00118 1.83346 A48 1.88223 -0.00030 -0.00228 -0.00325 -0.00553 1.87670 A49 1.90800 0.00048 -0.00187 0.00043 -0.00167 1.90634 A50 1.90800 0.00048 -0.00187 0.00043 -0.00166 1.90634 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.13138 0.00017 -0.01194 -0.00408 -0.01601 3.13579 D3 3.13139 -0.00017 0.01194 0.00406 0.01599 -3.13580 D4 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 D5 -1.00305 -0.00035 -0.00285 -0.00198 -0.00482 -1.00787 D6 3.13328 -0.00039 -0.00066 -0.00497 -0.00562 3.12765 D7 1.00345 -0.00020 -0.00254 -0.00127 -0.00382 0.99963 D8 2.14844 -0.00018 -0.01445 -0.00589 -0.02033 2.12811 D9 0.00158 -0.00022 -0.01226 -0.00887 -0.02113 -0.01956 D10 -2.12825 -0.00003 -0.01414 -0.00518 -0.01933 -2.14758 D11 1.00306 0.00035 0.00285 0.00195 0.00479 1.00785 D12 -3.13327 0.00039 0.00066 0.00493 0.00559 -3.12768 D13 -1.00343 0.00020 0.00254 0.00120 0.00375 -0.99968 D14 -2.14844 0.00018 0.01445 0.00589 0.02033 -2.12811 D15 -0.00158 0.00022 0.01226 0.00887 0.02113 0.01955 D16 2.12826 0.00003 0.01414 0.00514 0.01929 2.14755 D17 -0.95076 -0.00028 -0.00247 -0.00146 -0.00393 -0.95469 D18 1.17258 -0.00018 -0.00260 -0.00155 -0.00414 1.16844 D19 -3.07486 -0.00014 -0.00237 -0.00100 -0.00338 -3.07824 D20 -3.11392 -0.00030 -0.00043 -0.00484 -0.00526 -3.11918 D21 -0.99058 -0.00019 -0.00055 -0.00492 -0.00548 -0.99605 D22 1.04516 -0.00015 -0.00033 -0.00438 -0.00471 1.04045 D23 1.07967 0.00002 -0.00114 0.00071 -0.00041 1.07927 D24 -3.08017 0.00012 -0.00126 0.00063 -0.00062 -3.08079 D25 -1.04443 0.00016 -0.00104 0.00117 0.00014 -1.04428 D26 0.95171 -0.00012 -0.00169 -0.00101 -0.00271 0.94900 D27 3.09846 -0.00004 0.00071 0.00049 0.00120 3.09965 D28 -1.08698 -0.00005 -0.00288 -0.00045 -0.00329 -1.09027 D29 -1.08050 -0.00014 0.00026 -0.00117 -0.00092 -1.08141 D30 1.06624 -0.00006 0.00266 0.00033 0.00299 1.06923 D31 -3.11919 -0.00007 -0.00092 -0.00060 -0.00149 -3.12068 D32 3.10532 -0.00009 -0.00012 -0.00013 -0.00027 3.10505 D33 -1.03113 -0.00002 0.00228 0.00136 0.00364 -1.02749 D34 1.06662 -0.00003 -0.00131 0.00043 -0.00084 1.06578 D35 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D36 2.10320 0.00022 -0.00058 0.00115 0.00057 2.10377 D37 -2.11092 0.00017 -0.00017 0.00073 0.00056 -2.11037 D38 -2.10321 -0.00022 0.00058 -0.00117 -0.00058 -2.10379 D39 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D40 2.06905 -0.00005 0.00041 -0.00042 -0.00001 2.06904 D41 2.11092 -0.00017 0.00018 -0.00075 -0.00057 2.11035 D42 -2.06907 0.00005 -0.00040 0.00042 0.00001 -2.06905 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95076 0.00028 0.00247 0.00150 0.00396 0.95472 D45 3.11391 0.00030 0.00042 0.00489 0.00530 3.11922 D46 -1.07969 -0.00001 0.00113 -0.00063 0.00049 -1.07921 D47 -1.17258 0.00018 0.00259 0.00157 0.00416 -1.16842 D48 0.99057 0.00019 0.00055 0.00496 0.00550 0.99608 D49 3.08015 -0.00012 0.00125 -0.00056 0.00069 3.08084 D50 3.07486 0.00014 0.00237 0.00102 0.00339 3.07825 D51 -1.04516 0.00015 0.00033 0.00441 0.00474 -1.04043 D52 1.04441 -0.00016 0.00103 -0.00110 -0.00008 1.04433 D53 -0.95172 0.00012 0.00169 0.00102 0.00272 -0.94899 D54 -3.09846 0.00004 -0.00071 -0.00046 -0.00117 -3.09963 D55 1.08698 0.00005 0.00288 0.00045 0.00329 1.09027 D56 1.08050 0.00014 -0.00026 0.00115 0.00090 1.08141 D57 -1.06624 0.00006 -0.00266 -0.00034 -0.00299 -1.06923 D58 3.11920 0.00007 0.00093 0.00058 0.00147 3.12067 D59 -3.10531 0.00009 0.00012 0.00013 0.00027 -3.10504 D60 1.03113 0.00002 -0.00228 -0.00135 -0.00363 1.02750 D61 -1.06661 0.00003 0.00131 -0.00044 0.00084 -1.06578 D62 1.83086 -0.00032 -0.00781 -0.02576 -0.03359 1.79727 D63 -2.34412 -0.00031 -0.00589 -0.02502 -0.03087 -2.37499 D64 -0.27942 -0.00026 -0.00773 -0.02328 -0.03097 -0.31038 D65 -1.83086 0.00032 0.00781 0.02576 0.03359 -1.79727 D66 2.34412 0.00031 0.00589 0.02502 0.03087 2.37499 D67 0.27941 0.00026 0.00773 0.02328 0.03097 0.31038 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12105 0.00007 0.00146 0.00199 0.00346 2.12450 D70 -2.12380 -0.00046 0.00006 -0.00279 -0.00275 -2.12655 D71 -2.12105 -0.00007 -0.00146 -0.00199 -0.00346 -2.12451 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.03834 -0.00053 -0.00140 -0.00478 -0.00621 2.03213 D74 2.12379 0.00046 -0.00006 0.00279 0.00275 2.12654 D75 -2.03835 0.00053 0.00140 0.00479 0.00621 -2.03214 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.91590 -0.00007 -0.00348 -0.01374 -0.01725 1.89865 D78 -0.16752 -0.00018 -0.00465 -0.01412 -0.01877 -0.18630 D79 -2.25369 0.00010 -0.00580 -0.01212 -0.01790 -2.27160 D80 -1.91590 0.00007 0.00347 0.01377 0.01727 -1.89864 D81 0.16753 0.00018 0.00465 0.01412 0.01877 0.18630 D82 2.25370 -0.00010 0.00580 0.01211 0.01790 2.27160 Item Value Threshold Converged? Maximum Force 0.001459 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.058314 0.001800 NO RMS Displacement 0.008617 0.001200 NO Predicted change in Energy=-7.512471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647481 0.669069 1.468462 2 6 0 0.647476 -0.669104 1.468418 3 6 0 0.758877 -1.293757 0.097339 4 6 0 2.067355 -0.777668 -0.570359 5 6 0 2.067365 0.777755 -0.570301 6 6 0 0.758882 1.293799 0.097420 7 1 0 0.579793 1.277960 2.365873 8 1 0 0.579796 -1.278048 2.365792 9 1 0 0.741982 -2.386968 0.131613 10 1 0 2.929468 -1.170046 -0.022683 11 1 0 2.929476 1.170090 -0.022591 12 1 0 0.741973 2.387008 0.131749 13 1 0 2.136759 -1.167920 -1.593816 14 1 0 2.136776 1.168079 -1.593729 15 6 0 -2.336371 -0.000047 0.239641 16 6 0 -0.408025 -0.776018 -0.777504 17 6 0 -0.408056 0.776030 -0.777484 18 1 0 -2.290605 -0.000059 1.338376 19 1 0 -0.316979 -1.187437 -1.790629 20 1 0 -0.317025 1.187476 -1.790600 21 1 0 -3.381650 -0.000066 -0.094723 22 8 0 -1.689976 1.145945 -0.277735 23 8 0 -1.689927 -1.145999 -0.277762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338174 0.000000 3 C 2.396889 1.510781 0.000000 4 C 2.875046 2.486857 1.557011 0.000000 5 C 2.486853 2.875041 2.539497 1.555424 0.000000 6 C 1.510779 2.396880 2.587556 2.539489 1.557010 7 H 1.086589 2.145009 3.433955 3.880710 3.329293 8 H 2.145006 1.086589 2.275566 3.329294 3.880700 9 H 3.336984 2.178769 1.093878 2.199824 3.502113 10 H 3.288362 2.771608 2.177424 1.094142 2.199326 11 H 2.771600 3.288354 3.285791 2.199333 1.094143 12 H 2.178771 3.336980 3.680965 3.502109 2.199826 13 H 3.869112 3.441519 2.185039 1.097532 2.199557 14 H 3.441515 3.869109 3.289218 2.199554 1.097532 15 C 3.295616 3.295583 3.357752 4.544623 4.544653 16 C 2.871712 2.483884 1.547600 2.484033 2.929965 17 C 2.483923 2.871696 2.532009 2.929939 2.484077 18 H 3.016124 3.016099 3.537396 4.820764 4.820782 19 H 3.872786 3.438056 2.175590 2.709616 3.322090 20 H 3.438096 3.872770 3.298242 3.322055 2.709671 21 H 4.373235 4.373200 4.342176 5.524722 5.524757 22 O 2.956403 3.436151 3.477026 4.231248 3.786657 23 O 3.436167 2.956353 2.481769 3.786615 4.231271 6 7 8 9 10 6 C 0.000000 7 H 2.275566 0.000000 8 H 3.433946 2.556008 0.000000 9 H 3.680964 4.295337 2.499513 0.000000 10 H 3.285787 4.149567 3.352229 2.507947 0.000000 11 H 2.177426 3.352224 4.149549 4.178704 2.340136 12 H 1.093879 2.499520 4.295333 4.773976 4.178710 13 H 3.289207 4.907709 4.256144 2.531517 1.759787 14 H 2.185036 4.256139 4.907702 4.190538 2.926325 15 C 3.357805 3.828599 3.828555 3.896834 5.400627 16 C 2.532055 3.882709 3.332887 2.178112 3.444397 17 C 1.547671 3.332937 3.882689 3.486201 3.936496 18 H 3.537430 3.305793 3.305759 4.043538 5.520010 19 H 3.298293 4.915169 4.253029 2.501057 3.696668 20 H 2.175661 4.253086 4.915150 4.194407 4.384422 21 H 4.342235 4.835381 4.835331 4.769997 6.419054 22 O 2.481836 3.486824 4.244508 4.308534 5.173793 23 O 3.477073 4.244527 3.486755 2.760757 4.626495 11 12 13 14 15 11 H 0.000000 12 H 2.507964 0.000000 13 H 2.926335 4.190527 0.000000 14 H 1.759788 2.531509 2.336000 0.000000 15 C 5.400660 3.896905 4.973367 4.973410 0.000000 16 C 3.936514 3.486254 2.701087 3.304806 2.314138 17 C 3.444455 2.178193 3.304757 2.701135 2.314138 18 H 5.520030 4.043583 5.437205 5.437231 1.099687 19 H 4.384446 4.194470 2.461696 3.407072 3.099973 20 H 3.696745 2.501156 3.407003 2.461762 3.099975 21 H 6.419095 4.770081 5.836437 5.836489 1.097456 22 O 4.626556 2.760850 4.661539 4.046772 1.413789 23 O 5.173806 4.308593 4.046728 4.661586 1.413789 16 17 18 19 20 16 C 0.000000 17 C 1.552047 0.000000 18 H 2.936523 2.936523 0.000000 19 H 1.097259 2.211325 3.885323 0.000000 20 H 2.211324 1.097260 3.885325 2.374913 0.000000 21 H 3.148133 3.148134 1.801153 3.698399 3.698402 22 O 2.363707 1.424748 2.070240 3.101394 2.043400 23 O 1.424747 2.363707 2.070239 2.043397 3.101394 21 22 23 21 H 0.000000 22 O 2.051485 0.000000 23 O 2.051485 2.291943 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626751 0.669117 1.477641 2 6 0 0.626711 -0.669057 1.477654 3 6 0 0.732452 -1.293772 0.106155 4 6 0 2.038184 -0.777746 -0.566946 5 6 0 2.038234 0.777678 -0.566954 6 6 0 0.732524 1.293784 0.106125 7 1 0 0.562774 1.278048 2.375296 8 1 0 0.562710 -1.277960 2.375326 9 1 0 0.715670 -2.386980 0.140546 10 1 0 2.902533 -1.170123 -0.022806 11 1 0 2.902603 1.170013 -0.022815 12 1 0 0.715785 2.386995 0.140476 13 1 0 2.103363 -1.168044 -1.590662 14 1 0 2.103442 1.167956 -1.590677 15 6 0 -2.362150 0.000026 0.261142 16 6 0 -0.438028 -0.776039 -0.763899 17 6 0 -0.438019 0.776008 -0.763946 18 1 0 -2.311862 0.000060 1.359679 19 1 0 -0.351164 -1.187505 -1.777372 20 1 0 -0.351148 1.187409 -1.777446 21 1 0 -3.408797 0.000021 -0.068917 22 8 0 -1.717861 1.145979 -0.258940 23 8 0 -1.717872 -1.145965 -0.258868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0461204 1.1624593 1.0577073 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 675.0000085918 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000017 -0.001229 0.000009 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585635498 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467980 0.000477346 0.000253377 2 6 0.000470538 -0.000478236 0.000256675 3 6 0.000702073 -0.000204017 0.000127893 4 6 0.000044884 -0.000072363 -0.000030849 5 6 0.000040985 0.000071909 -0.000033515 6 6 0.000682005 0.000194059 0.000112875 7 1 -0.000218898 -0.000009609 0.000034774 8 1 -0.000219377 0.000009298 0.000034653 9 1 -0.000260722 -0.000029739 -0.000056021 10 1 0.000027627 0.000028385 -0.000034775 11 1 0.000027553 -0.000028878 -0.000034467 12 1 -0.000263271 0.000028474 -0.000057937 13 1 -0.000070260 -0.000042677 0.000044910 14 1 -0.000069954 0.000042924 0.000044935 15 6 0.001341924 -0.000000413 -0.000021878 16 6 -0.000492413 -0.000320828 0.000405028 17 6 -0.000476249 0.000332241 0.000418878 18 1 -0.000194548 0.000000062 0.000173764 19 1 -0.000026919 0.000035161 -0.000055777 20 1 -0.000025288 -0.000033582 -0.000053530 21 1 -0.000021079 0.000000138 0.000208886 22 8 -0.000731141 -0.000139109 -0.000869261 23 8 -0.000735450 0.000139455 -0.000868639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341924 RMS 0.000339361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723748 RMS 0.000158577 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -9.81D-05 DEPred=-7.51D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.1960D+00 3.2861D-01 Trust test= 1.31D+00 RLast= 1.10D-01 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00496 0.00598 0.01292 0.01894 0.02109 Eigenvalues --- 0.02262 0.02503 0.02559 0.03323 0.03946 Eigenvalues --- 0.04366 0.04713 0.04857 0.05083 0.05181 Eigenvalues --- 0.05285 0.05417 0.05849 0.06736 0.06984 Eigenvalues --- 0.07074 0.07077 0.07859 0.07897 0.07984 Eigenvalues --- 0.08598 0.08857 0.09061 0.09599 0.10312 Eigenvalues --- 0.11721 0.11852 0.12212 0.12453 0.15863 Eigenvalues --- 0.15999 0.17207 0.18580 0.18964 0.22391 Eigenvalues --- 0.25644 0.28478 0.29137 0.31226 0.31730 Eigenvalues --- 0.32464 0.32975 0.33060 0.33530 0.34036 Eigenvalues --- 0.34816 0.34903 0.34970 0.35277 0.35284 Eigenvalues --- 0.36487 0.36676 0.36824 0.40483 0.41158 Eigenvalues --- 0.41196 0.42512 0.50204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.21353292D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41606 -0.41790 0.00184 Iteration 1 RMS(Cart)= 0.00715386 RMS(Int)= 0.00007644 Iteration 2 RMS(Cart)= 0.00008753 RMS(Int)= 0.00003978 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52878 0.00059 -0.00028 0.00197 0.00168 2.53047 R2 2.85496 0.00029 -0.00054 -0.00023 -0.00077 2.85419 R3 2.05336 0.00004 0.00006 0.00007 0.00013 2.05348 R4 2.85496 0.00029 -0.00054 -0.00024 -0.00078 2.85418 R5 2.05335 0.00004 0.00006 0.00007 0.00013 2.05348 R6 2.94232 0.00004 0.00161 0.00006 0.00167 2.94400 R7 2.06713 0.00003 0.00001 0.00008 0.00008 2.06721 R8 2.92454 0.00072 -0.00017 0.00199 0.00182 2.92636 R9 2.93932 0.00016 0.00021 0.00126 0.00148 2.94080 R10 2.06763 -0.00001 -0.00043 0.00045 0.00001 2.06764 R11 2.07403 -0.00003 -0.00022 0.00010 -0.00012 2.07391 R12 2.94232 0.00004 0.00160 0.00007 0.00168 2.94400 R13 2.06763 -0.00001 -0.00043 0.00045 0.00001 2.06764 R14 2.07403 -0.00003 -0.00022 0.00010 -0.00012 2.07391 R15 2.06713 0.00003 0.00001 0.00007 0.00008 2.06721 R16 2.92468 0.00070 -0.00009 0.00148 0.00139 2.92606 R17 2.07811 0.00017 0.00003 0.00060 0.00063 2.07874 R18 2.07389 -0.00004 0.00007 -0.00031 -0.00024 2.07365 R19 2.67167 -0.00033 -0.00138 0.00044 -0.00095 2.67073 R20 2.67167 -0.00033 -0.00138 0.00044 -0.00095 2.67073 R21 2.93294 0.00036 -0.00330 0.00020 -0.00309 2.92986 R22 2.07352 0.00004 0.00032 -0.00032 0.00000 2.07352 R23 2.69238 -0.00008 0.00097 0.00051 0.00149 2.69387 R24 2.07352 0.00003 0.00032 -0.00033 0.00000 2.07352 R25 2.69238 -0.00008 0.00098 0.00050 0.00148 2.69386 A1 1.99707 -0.00005 -0.00021 0.00026 0.00005 1.99712 A2 2.16566 -0.00002 -0.00040 -0.00042 -0.00084 2.16482 A3 2.12044 0.00006 0.00062 0.00018 0.00077 2.12121 A4 1.99708 -0.00005 -0.00021 0.00023 0.00002 1.99710 A5 2.16565 -0.00001 -0.00040 -0.00040 -0.00082 2.16483 A6 2.12043 0.00006 0.00062 0.00019 0.00079 2.12122 A7 1.89030 -0.00007 -0.00148 -0.00077 -0.00224 1.88806 A8 1.96453 0.00000 0.00094 0.00041 0.00135 1.96588 A9 1.89557 0.00020 0.00177 0.00145 0.00322 1.89879 A10 1.93657 0.00013 0.00061 0.00182 0.00243 1.93901 A11 1.85495 -0.00012 0.00024 -0.00177 -0.00154 1.85341 A12 1.91814 -0.00014 -0.00208 -0.00125 -0.00333 1.91481 A13 1.90864 0.00007 -0.00056 0.00030 -0.00026 1.90838 A14 1.90566 0.00004 0.00051 0.00021 0.00072 1.90638 A15 1.91259 -0.00010 0.00007 -0.00088 -0.00080 1.91178 A16 1.93756 -0.00003 -0.00005 -0.00014 -0.00019 1.93736 A17 1.93436 0.00001 0.00006 0.00033 0.00040 1.93476 A18 1.86443 0.00001 -0.00001 0.00016 0.00015 1.86457 A19 1.90863 0.00007 -0.00056 0.00033 -0.00024 1.90839 A20 1.93756 -0.00004 -0.00004 -0.00017 -0.00022 1.93734 A21 1.93436 0.00002 0.00006 0.00035 0.00041 1.93477 A22 1.90567 0.00004 0.00052 0.00019 0.00070 1.90637 A23 1.91258 -0.00010 0.00007 -0.00087 -0.00079 1.91179 A24 1.86443 0.00001 -0.00001 0.00016 0.00014 1.86457 A25 1.89030 -0.00007 -0.00148 -0.00076 -0.00224 1.88806 A26 1.96453 0.00000 0.00095 0.00039 0.00134 1.96587 A27 1.89555 0.00020 0.00175 0.00152 0.00328 1.89884 A28 1.93658 0.00013 0.00061 0.00181 0.00242 1.93900 A29 1.85494 -0.00012 0.00023 -0.00172 -0.00150 1.85344 A30 1.91817 -0.00015 -0.00207 -0.00135 -0.00341 1.91476 A31 1.92202 -0.00020 0.00053 -0.00189 -0.00136 1.92066 A32 1.92476 0.00012 0.00010 0.00250 0.00265 1.92741 A33 1.92476 0.00012 0.00010 0.00250 0.00265 1.92741 A34 1.90074 -0.00019 0.00064 -0.00169 -0.00099 1.89974 A35 1.90074 -0.00019 0.00064 -0.00169 -0.00099 1.89975 A36 1.89024 0.00033 -0.00202 0.00020 -0.00205 1.88819 A37 1.91193 -0.00005 0.00029 0.00028 0.00056 1.91249 A38 1.91128 -0.00005 0.00051 -0.00102 -0.00051 1.91077 A39 1.97497 0.00033 0.00108 0.00344 0.00456 1.97953 A40 1.95516 -0.00001 0.00087 -0.00112 -0.00024 1.95492 A41 1.83347 -0.00007 -0.00050 0.00011 -0.00047 1.83300 A42 1.87670 -0.00015 -0.00228 -0.00164 -0.00391 1.87279 A43 1.91191 -0.00004 0.00028 0.00033 0.00060 1.91252 A44 1.91129 -0.00005 0.00052 -0.00106 -0.00055 1.91074 A45 1.97497 0.00032 0.00108 0.00342 0.00454 1.97951 A46 1.95515 -0.00001 0.00086 -0.00111 -0.00023 1.95493 A47 1.83346 -0.00007 -0.00050 0.00011 -0.00047 1.83300 A48 1.87670 -0.00015 -0.00228 -0.00165 -0.00391 1.87279 A49 1.90634 -0.00016 -0.00068 -0.00394 -0.00488 1.90145 A50 1.90634 -0.00016 -0.00067 -0.00394 -0.00488 1.90145 D1 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D2 3.13579 0.00014 -0.00655 0.00311 -0.00342 3.13237 D3 -3.13580 -0.00013 0.00654 -0.00307 0.00345 -3.13235 D4 -0.00001 0.00000 -0.00001 0.00006 0.00005 0.00003 D5 -1.00787 0.00001 -0.00198 0.00003 -0.00194 -1.00981 D6 3.12765 -0.00010 -0.00233 -0.00198 -0.00432 3.12334 D7 0.99963 -0.00006 -0.00156 -0.00160 -0.00318 0.99645 D8 2.12811 0.00014 -0.00832 0.00300 -0.00532 2.12279 D9 -0.01956 0.00003 -0.00868 0.00098 -0.00770 -0.02725 D10 -2.14758 0.00007 -0.00791 0.00136 -0.00656 -2.15414 D11 1.00785 -0.00001 0.00197 0.00003 0.00200 1.00985 D12 -3.12768 0.00010 0.00232 0.00207 0.00439 -3.12329 D13 -0.99968 0.00006 0.00154 0.00177 0.00331 -0.99636 D14 -2.12811 -0.00014 0.00832 -0.00301 0.00531 -2.12279 D15 0.01955 -0.00003 0.00868 -0.00097 0.00771 0.02726 D16 2.14755 -0.00007 0.00789 -0.00127 0.00663 2.15418 D17 -0.95469 -0.00006 -0.00161 -0.00005 -0.00165 -0.95634 D18 1.16844 -0.00003 -0.00170 0.00010 -0.00160 1.16684 D19 -3.07824 -0.00006 -0.00138 -0.00009 -0.00147 -3.07971 D20 -3.11918 -0.00009 -0.00219 -0.00123 -0.00341 -3.12260 D21 -0.99605 -0.00007 -0.00227 -0.00109 -0.00336 -0.99942 D22 1.04045 -0.00009 -0.00196 -0.00127 -0.00323 1.03722 D23 1.07927 0.00008 -0.00016 0.00034 0.00019 1.07946 D24 -3.08079 0.00010 -0.00025 0.00049 0.00024 -3.08055 D25 -1.04428 0.00008 0.00007 0.00030 0.00037 -1.04391 D26 0.94900 -0.00005 -0.00111 -0.00153 -0.00266 0.94635 D27 3.09965 -0.00012 0.00049 -0.00342 -0.00292 3.09673 D28 -1.09027 -0.00013 -0.00134 -0.00396 -0.00526 -1.09552 D29 -1.08141 0.00000 -0.00038 -0.00043 -0.00082 -1.08224 D30 1.06923 -0.00008 0.00122 -0.00231 -0.00109 1.06814 D31 -3.12068 -0.00009 -0.00061 -0.00286 -0.00342 -3.12411 D32 3.10505 -0.00001 -0.00011 -0.00088 -0.00101 3.10403 D33 -1.02749 -0.00008 0.00149 -0.00276 -0.00128 -1.02877 D34 1.06578 -0.00009 -0.00034 -0.00330 -0.00361 1.06217 D35 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00002 D36 2.10377 0.00007 0.00024 0.00038 0.00062 2.10438 D37 -2.11037 0.00007 0.00023 0.00069 0.00092 -2.10945 D38 -2.10379 -0.00007 -0.00025 -0.00032 -0.00057 -2.10435 D39 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 D40 2.06904 0.00000 -0.00001 0.00032 0.00032 2.06936 D41 2.11035 -0.00007 -0.00024 -0.00064 -0.00088 2.10947 D42 -2.06905 0.00000 0.00001 -0.00031 -0.00030 -2.06935 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95472 0.00006 0.00162 -0.00005 0.00157 0.95629 D45 3.11922 0.00009 0.00220 0.00111 0.00331 3.12253 D46 -1.07921 -0.00008 0.00019 -0.00055 -0.00037 -1.07958 D47 -1.16842 0.00003 0.00171 -0.00016 0.00155 -1.16687 D48 0.99608 0.00007 0.00229 0.00100 0.00329 0.99937 D49 3.08084 -0.00011 0.00027 -0.00066 -0.00039 3.08045 D50 3.07825 0.00006 0.00139 0.00004 0.00143 3.07968 D51 -1.04043 0.00009 0.00197 0.00120 0.00317 -1.03726 D52 1.04433 -0.00008 -0.00004 -0.00047 -0.00051 1.04382 D53 -0.94899 0.00005 0.00112 0.00150 0.00263 -0.94636 D54 -3.09963 0.00012 -0.00048 0.00336 0.00288 -3.09676 D55 1.09027 0.00013 0.00134 0.00395 0.00525 1.09552 D56 1.08141 0.00001 0.00038 0.00046 0.00085 1.08226 D57 -1.06923 0.00007 -0.00122 0.00232 0.00110 -1.06814 D58 3.12067 0.00009 0.00060 0.00291 0.00347 3.12414 D59 -3.10504 0.00001 0.00011 0.00087 0.00101 -3.10403 D60 1.02750 0.00008 -0.00149 0.00274 0.00125 1.02876 D61 -1.06578 0.00010 0.00034 0.00333 0.00363 -1.06215 D62 1.79727 0.00005 -0.01390 -0.01630 -0.03023 1.76704 D63 -2.37499 -0.00023 -0.01279 -0.01815 -0.03090 -2.40589 D64 -0.31038 -0.00037 -0.01281 -0.02100 -0.03380 -0.34418 D65 -1.79727 -0.00005 0.01390 0.01630 0.03023 -1.76705 D66 2.37499 0.00023 0.01279 0.01814 0.03090 2.40589 D67 0.31038 0.00037 0.01281 0.02100 0.03380 0.34418 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12450 -0.00010 0.00142 -0.00185 -0.00042 2.12408 D70 -2.12655 -0.00032 -0.00115 -0.00430 -0.00546 -2.13200 D71 -2.12451 0.00010 -0.00142 0.00185 0.00042 -2.12409 D72 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 D73 2.03213 -0.00023 -0.00257 -0.00246 -0.00504 2.02710 D74 2.12654 0.00032 0.00115 0.00430 0.00546 2.13200 D75 -2.03214 0.00023 0.00257 0.00245 0.00503 -2.02711 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89865 -0.00010 -0.00714 -0.01002 -0.01715 1.88150 D78 -0.18630 -0.00017 -0.00777 -0.01232 -0.02006 -0.20635 D79 -2.27160 -0.00006 -0.00739 -0.01027 -0.01765 -2.28924 D80 -1.89864 0.00009 0.00715 0.00997 0.01711 -1.88152 D81 0.18630 0.00017 0.00777 0.01232 0.02006 0.20636 D82 2.27160 0.00006 0.00739 0.01029 0.01766 2.28926 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.053358 0.001800 NO RMS Displacement 0.007183 0.001200 NO Predicted change in Energy=-3.518078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645402 0.669476 1.468792 2 6 0 0.645467 -0.669588 1.468784 3 6 0 0.755532 -1.294124 0.097997 4 6 0 2.066263 -0.778077 -0.567375 5 6 0 2.066183 0.778129 -0.567377 6 6 0 0.755421 1.294068 0.098023 7 1 0 0.581619 1.277667 2.367043 8 1 0 0.581711 -1.277807 2.367019 9 1 0 0.734435 -2.387361 0.130477 10 1 0 2.927630 -1.170190 -0.018326 11 1 0 2.927522 1.170311 -0.018331 12 1 0 0.734265 2.387301 0.130552 13 1 0 2.136913 -1.168749 -1.590515 14 1 0 2.136795 1.168817 -1.590513 15 6 0 -2.330209 -0.000004 0.240245 16 6 0 -0.408560 -0.775180 -0.781565 17 6 0 -0.408549 0.775233 -0.781491 18 1 0 -2.262369 -0.000052 1.338170 19 1 0 -0.313296 -1.186325 -1.794414 20 1 0 -0.313273 1.186481 -1.794296 21 1 0 -3.382294 0.000019 -0.071592 22 8 0 -1.695872 1.144730 -0.293220 23 8 0 -1.695891 -1.144701 -0.293320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339064 0.000000 3 C 2.397276 1.510370 0.000000 4 C 2.874062 2.485231 1.557896 0.000000 5 C 2.485238 2.874069 2.540623 1.556207 0.000000 6 C 1.510373 2.397295 2.588193 2.540639 1.557899 7 H 1.086655 2.145402 3.434083 3.878280 3.326302 8 H 2.145409 1.086655 2.275728 3.326303 3.878299 9 H 3.338153 2.179386 1.093923 2.202398 3.504409 10 H 3.287013 2.769543 2.178739 1.094149 2.199885 11 H 2.769556 3.287023 3.287022 2.199872 1.094149 12 H 2.179382 3.338162 3.681631 3.504417 2.202395 13 H 3.868208 3.439896 2.185179 1.097466 2.200489 14 H 3.439904 3.868216 3.290142 2.200496 1.097466 15 C 3.288129 3.288205 3.349145 4.537247 4.537180 16 C 2.874364 2.487205 1.548561 2.484076 2.929676 17 C 2.487121 2.874404 2.531961 2.929729 2.483979 18 H 2.986714 2.986779 3.510039 4.793066 4.793020 19 H 3.874482 3.440160 2.176059 2.708245 3.320636 20 H 3.440072 3.874515 3.297957 3.320695 2.708116 21 H 4.363862 4.363942 4.338798 5.526120 5.526044 22 O 2.968521 3.446487 3.480006 4.233912 3.789805 23 O 3.446437 2.968619 2.486952 3.789897 4.233862 6 7 8 9 10 6 C 0.000000 7 H 2.275726 0.000000 8 H 3.434102 2.555473 0.000000 9 H 3.681632 4.296279 2.501311 0.000000 10 H 3.287035 4.145570 3.347355 2.512719 0.000000 11 H 2.178733 3.347356 4.145600 4.181962 2.340501 12 H 1.093921 2.501296 4.296286 4.774662 4.181956 13 H 3.290160 4.905727 4.253542 2.532543 1.759834 14 H 2.185186 4.253548 4.905743 4.192234 2.927140 15 C 3.349023 3.825501 3.825601 3.886330 5.392686 16 C 2.531859 3.886948 3.338690 2.176554 3.445103 17 C 1.548406 3.338584 3.886992 3.484265 3.936647 18 H 3.509952 3.283202 3.283288 4.017288 5.490482 19 H 3.297851 4.918318 4.257573 2.499086 3.695720 20 H 2.175903 4.257451 4.918359 4.192230 4.383084 21 H 4.338665 4.826172 4.826282 4.763179 6.417739 22 O 2.486807 3.504517 4.258279 4.308315 5.177953 23 O 3.479895 4.258221 3.504653 2.762298 4.631762 11 12 13 14 15 11 H 0.000000 12 H 2.512688 0.000000 13 H 2.927120 4.192253 0.000000 14 H 1.759832 2.532559 2.337566 0.000000 15 C 5.392608 3.886162 4.967175 4.967085 0.000000 16 C 3.936610 3.484148 2.699765 3.303385 2.310352 17 C 3.444977 2.176375 3.303478 2.699666 2.310349 18 H 5.490429 4.017165 5.412646 5.412586 1.100019 19 H 4.383047 4.192097 2.458741 3.404587 3.100827 20 H 3.695546 2.498868 3.404710 2.458591 3.100828 21 H 6.417647 4.762986 5.842499 5.842392 1.097327 22 O 4.631629 2.762089 4.661052 4.046342 1.413288 23 O 5.177919 4.308174 4.046441 4.660961 1.413287 16 17 18 19 20 16 C 0.000000 17 C 1.550413 0.000000 18 H 2.920737 2.920733 0.000000 19 H 1.097260 2.209705 3.875463 0.000000 20 H 2.209710 1.097258 3.875459 2.372806 0.000000 21 H 3.154059 3.154056 1.800462 3.714065 3.714066 22 O 2.362563 1.425531 2.071926 3.098212 2.041214 23 O 1.425535 2.362564 2.071926 2.041221 3.098221 21 22 23 21 H 0.000000 22 O 2.050243 0.000000 23 O 2.050245 2.289431 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632335 0.669455 1.478015 2 6 0 0.632427 -0.669609 1.477975 3 6 0 0.731133 -1.294111 0.106308 4 6 0 2.036291 -0.778021 -0.569899 5 6 0 2.036179 0.778186 -0.569863 6 6 0 0.730969 1.294082 0.106396 7 1 0 0.575990 1.277623 2.376779 8 1 0 0.576135 -1.277850 2.376693 9 1 0 0.710329 -2.387349 0.138936 10 1 0 2.902190 -1.170128 -0.028021 11 1 0 2.902033 1.170373 -0.027970 12 1 0 0.710061 2.387313 0.139124 13 1 0 2.098462 -1.168668 -1.593599 14 1 0 2.098295 1.168899 -1.593541 15 6 0 -2.353348 -0.000059 0.274171 16 6 0 -0.440223 -0.775170 -0.763558 17 6 0 -0.440244 0.775243 -0.763448 18 1 0 -2.276406 -0.000131 1.371496 19 1 0 -0.353353 -1.186290 -1.777172 20 1 0 -0.353379 1.186516 -1.776998 21 1 0 -3.407983 -0.000050 -0.028931 22 8 0 -1.723481 1.144701 -0.264509 23 8 0 -1.723453 -1.144730 -0.264663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0440387 1.1618786 1.0581036 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 674.9256242494 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000036 -0.001206 -0.000020 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585682098 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284884 -0.000456148 0.000385849 2 6 0.000278967 0.000458130 0.000377975 3 6 0.000431737 -0.000123501 -0.000326740 4 6 -0.000243339 -0.000007647 -0.000065203 5 6 -0.000234508 0.000008630 -0.000059367 6 6 0.000474492 0.000145490 -0.000294549 7 1 -0.000265242 0.000012147 -0.000032206 8 1 -0.000264022 -0.000011615 -0.000031904 9 1 0.000096686 0.000015414 0.000082176 10 1 -0.000037186 0.000019012 -0.000000205 11 1 -0.000037146 -0.000017939 -0.000000890 12 1 0.000102533 -0.000012607 0.000086559 13 1 -0.000003514 0.000033634 -0.000012520 14 1 -0.000004244 -0.000034221 -0.000012612 15 6 0.000172591 0.000001202 0.000287005 16 6 -0.000491786 -0.001131611 0.000191244 17 6 -0.000525679 0.001106545 0.000161180 18 1 -0.000009457 -0.000000237 -0.000044773 19 1 0.000164309 0.000000878 0.000086336 20 1 0.000160540 -0.000004444 0.000081326 21 1 0.000092033 -0.000000332 0.000129511 22 8 -0.000076221 -0.000079189 -0.000493301 23 8 -0.000066425 0.000078410 -0.000494889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131611 RMS 0.000285349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000785913 RMS 0.000114127 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -4.66D-05 DEPred=-3.52D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 9.48D-02 DXNew= 1.1960D+00 2.8435D-01 Trust test= 1.32D+00 RLast= 9.48D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00375 0.00599 0.01292 0.01775 0.02109 Eigenvalues --- 0.02252 0.02420 0.02559 0.03326 0.03951 Eigenvalues --- 0.04417 0.04711 0.04855 0.05066 0.05179 Eigenvalues --- 0.05286 0.05413 0.06053 0.06753 0.06987 Eigenvalues --- 0.07078 0.07178 0.07857 0.07915 0.07981 Eigenvalues --- 0.08655 0.08816 0.09175 0.09402 0.10284 Eigenvalues --- 0.11699 0.11839 0.12207 0.12460 0.15941 Eigenvalues --- 0.15998 0.17233 0.18894 0.18947 0.22170 Eigenvalues --- 0.25769 0.28477 0.28961 0.31080 0.32115 Eigenvalues --- 0.32464 0.33046 0.33060 0.33729 0.34034 Eigenvalues --- 0.34879 0.34903 0.35274 0.35277 0.35535 Eigenvalues --- 0.36431 0.36675 0.36824 0.40491 0.41126 Eigenvalues --- 0.41734 0.43254 0.51067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-5.64129941D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64986 -0.74399 -0.03057 0.12469 Iteration 1 RMS(Cart)= 0.00570078 RMS(Int)= 0.00004607 Iteration 2 RMS(Cart)= 0.00004860 RMS(Int)= 0.00002633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53047 -0.00020 0.00005 -0.00035 -0.00035 2.53011 R2 2.85419 0.00042 0.00085 0.00014 0.00097 2.85516 R3 2.05348 0.00000 0.00007 -0.00005 0.00003 2.05351 R4 2.85418 0.00042 0.00085 0.00017 0.00100 2.85518 R5 2.05348 0.00000 0.00007 -0.00005 0.00003 2.05351 R6 2.94400 -0.00019 -0.00035 -0.00016 -0.00050 2.94350 R7 2.06721 -0.00001 0.00011 -0.00014 -0.00003 2.06718 R8 2.92636 0.00016 0.00219 -0.00105 0.00115 2.92751 R9 2.94080 0.00001 0.00066 -0.00069 -0.00001 2.94079 R10 2.06764 -0.00004 -0.00008 -0.00005 -0.00013 2.06751 R11 2.07391 0.00000 -0.00011 0.00003 -0.00008 2.07383 R12 2.94400 -0.00019 -0.00034 -0.00018 -0.00052 2.94348 R13 2.06764 -0.00004 -0.00008 -0.00005 -0.00013 2.06751 R14 2.07391 0.00000 -0.00011 0.00003 -0.00008 2.07383 R15 2.06721 -0.00001 0.00011 -0.00013 -0.00002 2.06719 R16 2.92606 0.00021 0.00190 0.00047 0.00238 2.92845 R17 2.07874 -0.00004 0.00061 -0.00059 0.00001 2.07875 R18 2.07365 -0.00013 0.00013 -0.00058 -0.00046 2.07319 R19 2.67073 0.00007 -0.00099 0.00060 -0.00039 2.67034 R20 2.67073 0.00007 -0.00099 0.00061 -0.00038 2.67034 R21 2.92986 0.00079 0.00181 0.00111 0.00295 2.93281 R22 2.07352 -0.00007 0.00023 -0.00037 -0.00014 2.07338 R23 2.69387 -0.00020 -0.00048 0.00032 -0.00016 2.69371 R24 2.07352 -0.00006 0.00023 -0.00035 -0.00012 2.07339 R25 2.69386 -0.00019 -0.00049 0.00036 -0.00013 2.69373 A1 1.99712 0.00003 0.00021 -0.00015 0.00009 1.99721 A2 2.16482 0.00000 -0.00077 0.00038 -0.00024 2.16458 A3 2.12121 -0.00003 0.00027 -0.00024 0.00018 2.12139 A4 1.99710 0.00004 0.00019 -0.00004 0.00018 1.99728 A5 2.16483 0.00000 -0.00076 0.00032 -0.00029 2.16454 A6 2.12122 -0.00003 0.00027 -0.00028 0.00014 2.12136 A7 1.88806 0.00002 0.00069 0.00022 0.00092 1.88898 A8 1.96588 -0.00002 0.00067 -0.00078 -0.00011 1.96577 A9 1.89879 0.00006 0.00035 0.00043 0.00078 1.89957 A10 1.93901 0.00004 0.00153 -0.00095 0.00058 1.93959 A11 1.85341 -0.00009 -0.00142 -0.00009 -0.00154 1.85188 A12 1.91481 -0.00002 -0.00193 0.00123 -0.00069 1.91412 A13 1.90838 0.00008 0.00023 0.00006 0.00031 1.90868 A14 1.90638 -0.00003 0.00061 -0.00019 0.00042 1.90680 A15 1.91178 -0.00001 -0.00080 0.00072 -0.00008 1.91170 A16 1.93736 -0.00009 -0.00032 -0.00027 -0.00059 1.93677 A17 1.93476 0.00003 0.00028 -0.00038 -0.00010 1.93466 A18 1.86457 0.00002 -0.00002 0.00007 0.00005 1.86462 A19 1.90839 0.00008 0.00025 -0.00002 0.00024 1.90863 A20 1.93734 -0.00009 -0.00034 -0.00017 -0.00051 1.93683 A21 1.93477 0.00003 0.00029 -0.00043 -0.00014 1.93463 A22 1.90637 -0.00003 0.00060 -0.00013 0.00046 1.90683 A23 1.91179 -0.00001 -0.00079 0.00069 -0.00011 1.91168 A24 1.86457 0.00002 -0.00003 0.00009 0.00006 1.86463 A25 1.88806 0.00003 0.00070 0.00021 0.00091 1.88897 A26 1.96587 -0.00002 0.00066 -0.00074 -0.00008 1.96580 A27 1.89884 0.00005 0.00039 0.00020 0.00059 1.89943 A28 1.93900 0.00004 0.00152 -0.00091 0.00061 1.93961 A29 1.85344 -0.00010 -0.00139 -0.00024 -0.00166 1.85179 A30 1.91476 -0.00001 -0.00198 0.00151 -0.00046 1.91430 A31 1.92066 -0.00005 -0.00228 0.00151 -0.00077 1.91989 A32 1.92741 0.00002 0.00163 -0.00038 0.00128 1.92868 A33 1.92741 0.00001 0.00164 -0.00038 0.00127 1.92868 A34 1.89974 -0.00006 -0.00021 0.00030 0.00009 1.89984 A35 1.89975 -0.00006 -0.00021 0.00029 0.00009 1.89983 A36 1.88819 0.00013 -0.00060 -0.00137 -0.00200 1.88619 A37 1.91249 -0.00010 -0.00027 -0.00022 -0.00048 1.91201 A38 1.91077 -0.00009 -0.00038 -0.00095 -0.00132 1.90944 A39 1.97953 0.00021 0.00330 0.00096 0.00426 1.98379 A40 1.95492 0.00006 -0.00134 0.00108 -0.00027 1.95465 A41 1.83300 -0.00007 -0.00079 -0.00047 -0.00127 1.83173 A42 1.87279 0.00000 -0.00054 -0.00031 -0.00085 1.87194 A43 1.91252 -0.00011 -0.00024 -0.00037 -0.00060 1.91192 A44 1.91074 -0.00009 -0.00040 -0.00083 -0.00122 1.90952 A45 1.97951 0.00022 0.00329 0.00102 0.00431 1.98383 A46 1.95493 0.00006 -0.00134 0.00103 -0.00030 1.95463 A47 1.83300 -0.00007 -0.00079 -0.00048 -0.00128 1.83172 A48 1.87279 -0.00001 -0.00055 -0.00030 -0.00084 1.87195 A49 1.90145 -0.00002 -0.00181 -0.00078 -0.00262 1.89883 A50 1.90145 -0.00002 -0.00181 -0.00078 -0.00262 1.89884 D1 -0.00001 0.00000 -0.00001 0.00005 0.00004 0.00003 D2 3.13237 0.00004 0.00699 -0.00047 0.00651 3.13888 D3 -3.13235 -0.00004 -0.00696 0.00035 -0.00661 -3.13896 D4 0.00003 0.00000 0.00003 -0.00018 -0.00014 -0.00011 D5 -1.00981 0.00014 0.00103 0.00003 0.00105 -1.00876 D6 3.12334 0.00008 -0.00185 0.00153 -0.00033 3.12301 D7 0.99645 0.00007 -0.00007 -0.00004 -0.00011 0.99634 D8 2.12279 0.00018 0.00777 -0.00026 0.00752 2.13030 D9 -0.02725 0.00013 0.00489 0.00125 0.00614 -0.02111 D10 -2.15414 0.00011 0.00668 -0.00032 0.00636 -2.14778 D11 1.00985 -0.00014 -0.00099 -0.00022 -0.00120 1.00864 D12 -3.12329 -0.00008 0.00190 -0.00179 0.00012 -3.12316 D13 -0.99636 -0.00008 0.00016 -0.00045 -0.00028 -0.99664 D14 -2.12279 -0.00018 -0.00778 0.00029 -0.00749 -2.13028 D15 0.02726 -0.00013 -0.00489 -0.00128 -0.00617 0.02109 D16 2.15418 -0.00012 -0.00663 0.00006 -0.00657 2.14762 D17 -0.95634 0.00011 0.00089 0.00018 0.00107 -0.95528 D18 1.16684 0.00002 0.00102 -0.00023 0.00079 1.16763 D19 -3.07971 0.00003 0.00089 0.00015 0.00105 -3.07866 D20 -3.12260 0.00009 -0.00145 0.00164 0.00019 -3.12241 D21 -0.99942 0.00000 -0.00131 0.00123 -0.00009 -0.99950 D22 1.03722 0.00001 -0.00144 0.00161 0.00017 1.03739 D23 1.07946 0.00014 0.00090 0.00074 0.00163 1.08109 D24 -3.08055 0.00006 0.00103 0.00033 0.00136 -3.07919 D25 -1.04391 0.00007 0.00090 0.00071 0.00161 -1.04230 D26 0.94635 -0.00001 -0.00038 0.00015 -0.00024 0.94611 D27 3.09673 -0.00006 -0.00247 0.00072 -0.00175 3.09498 D28 -1.09552 0.00001 -0.00125 0.00028 -0.00097 -1.09649 D29 -1.08224 -0.00002 -0.00062 -0.00027 -0.00088 -1.08312 D30 1.06814 -0.00006 -0.00271 0.00030 -0.00240 1.06575 D31 -3.12411 0.00001 -0.00149 -0.00014 -0.00162 -3.12572 D32 3.10403 0.00000 -0.00055 0.00025 -0.00031 3.10373 D33 -1.02877 -0.00005 -0.00264 0.00082 -0.00182 -1.03059 D34 1.06217 0.00002 -0.00143 0.00038 -0.00104 1.06112 D35 0.00002 0.00000 0.00002 -0.00012 -0.00010 -0.00008 D36 2.10438 -0.00004 0.00072 -0.00041 0.00031 2.10469 D37 -2.10945 -0.00006 0.00066 -0.00069 -0.00003 -2.10948 D38 -2.10435 0.00005 -0.00069 0.00025 -0.00044 -2.10480 D39 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00003 D40 2.06936 -0.00001 -0.00006 -0.00032 -0.00038 2.06898 D41 2.10947 0.00006 -0.00063 0.00057 -0.00006 2.10941 D42 -2.06935 0.00001 0.00006 0.00028 0.00035 -2.06901 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95629 -0.00011 -0.00094 0.00010 -0.00084 0.95545 D45 3.12253 -0.00009 0.00138 -0.00129 0.00009 3.12262 D46 -1.07958 -0.00013 -0.00101 -0.00012 -0.00112 -1.08070 D47 -1.16687 -0.00002 -0.00105 0.00040 -0.00065 -1.16752 D48 0.99937 0.00000 0.00127 -0.00098 0.00028 0.99965 D49 3.08045 -0.00005 -0.00113 0.00019 -0.00093 3.07951 D50 3.07968 -0.00003 -0.00092 -0.00001 -0.00093 3.07875 D51 -1.03726 -0.00001 0.00140 -0.00140 0.00000 -1.03726 D52 1.04382 -0.00006 -0.00099 -0.00023 -0.00121 1.04260 D53 -0.94636 0.00001 0.00036 -0.00005 0.00032 -0.94605 D54 -3.09676 0.00006 0.00244 -0.00055 0.00188 -3.09487 D55 1.09552 -0.00002 0.00125 -0.00026 0.00098 1.09651 D56 1.08226 0.00002 0.00064 0.00017 0.00080 1.08306 D57 -1.06814 0.00007 0.00271 -0.00033 0.00237 -1.06577 D58 3.12414 -0.00001 0.00152 -0.00004 0.00147 3.12562 D59 -3.10403 0.00000 0.00055 -0.00024 0.00032 -3.10372 D60 1.02876 0.00005 0.00263 -0.00074 0.00189 1.03064 D61 -1.06215 -0.00002 0.00144 -0.00045 0.00099 -1.06116 D62 1.76704 -0.00003 -0.01144 -0.01129 -0.02275 1.74429 D63 -2.40589 -0.00012 -0.01338 -0.00947 -0.02285 -2.42874 D64 -0.34418 -0.00014 -0.01407 -0.00973 -0.02382 -0.36800 D65 -1.76705 0.00003 0.01144 0.01130 0.02275 -1.74429 D66 2.40589 0.00012 0.01338 0.00948 0.02286 2.42875 D67 0.34418 0.00014 0.01406 0.00974 0.02382 0.36800 D68 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D69 2.12408 -0.00014 -0.00154 -0.00062 -0.00217 2.12191 D70 -2.13200 -0.00016 -0.00333 -0.00074 -0.00406 -2.13606 D71 -2.12409 0.00015 0.00154 0.00064 0.00218 -2.12190 D72 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D73 2.02710 -0.00001 -0.00178 -0.00010 -0.00187 2.02522 D74 2.13200 0.00016 0.00332 0.00074 0.00407 2.13606 D75 -2.02711 0.00002 0.00178 0.00013 0.00190 -2.02521 D76 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D77 1.88150 -0.00011 -0.00728 -0.00590 -0.01316 1.86835 D78 -0.20635 -0.00006 -0.00827 -0.00586 -0.01411 -0.22046 D79 -2.28924 -0.00010 -0.00604 -0.00672 -0.01275 -2.30199 D80 -1.88152 0.00012 0.00725 0.00604 0.01327 -1.86826 D81 0.20636 0.00006 0.00827 0.00585 0.01410 0.22046 D82 2.28926 0.00010 0.00605 0.00665 0.01270 2.30196 Item Value Threshold Converged? Maximum Force 0.000786 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.043805 0.001800 NO RMS Displacement 0.005712 0.001200 NO Predicted change in Energy=-1.350801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643137 0.669493 1.469602 2 6 0 0.643002 -0.669385 1.469488 3 6 0 0.754804 -1.294294 0.098429 4 6 0 2.065092 -0.778023 -0.567021 5 6 0 2.065266 0.778176 -0.566854 6 6 0 0.755025 1.294518 0.098615 7 1 0 0.572315 1.277417 2.367525 8 1 0 0.572153 -1.277413 2.367337 9 1 0 0.733353 -2.387502 0.131100 10 1 0 2.926859 -1.169707 -0.018430 11 1 0 2.927086 1.169611 -0.018168 12 1 0 0.733647 2.387730 0.131357 13 1 0 2.135468 -1.168479 -1.590219 14 1 0 2.135729 1.168802 -1.589980 15 6 0 -2.324613 -0.000126 0.242071 16 6 0 -0.408336 -0.776020 -0.783859 17 6 0 -0.408446 0.775956 -0.783937 18 1 0 -2.239189 -0.000072 1.338775 19 1 0 -0.308924 -1.186959 -1.796316 20 1 0 -0.309102 1.186782 -1.796451 21 1 0 -3.381554 -0.000224 -0.051987 22 8 0 -1.699052 1.143616 -0.303207 23 8 0 -1.698877 -1.143825 -0.303102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338878 0.000000 3 C 2.397717 1.510898 0.000000 4 C 2.874908 2.486265 1.557631 0.000000 5 C 2.486246 2.874884 2.540678 1.556199 0.000000 6 C 1.510888 2.397656 2.588811 2.540625 1.557623 7 H 1.086670 2.145111 3.434500 3.881337 3.329973 8 H 2.145090 1.086669 2.276310 3.329972 3.881277 9 H 3.338405 2.179765 1.093906 2.202572 3.504661 10 H 3.288204 2.771323 2.178761 1.094080 2.199400 11 H 2.771282 3.288171 3.286827 2.199444 1.094080 12 H 2.179777 3.338377 3.682232 3.504636 2.202583 13 H 3.868812 3.440692 2.184856 1.097425 2.200380 14 H 3.440666 3.868787 3.290064 2.200356 1.097425 15 C 3.280666 3.280426 3.343399 4.530924 4.531132 16 C 2.876316 2.488826 1.549172 2.482915 2.929390 17 C 2.489097 2.876192 2.533309 2.929214 2.483220 18 H 2.961965 2.961771 3.489622 4.771174 4.771313 19 H 3.875443 3.440860 2.175568 2.704505 3.318149 20 H 3.441142 3.875334 3.298212 3.317945 2.704902 21 H 4.354526 4.354275 4.336670 5.525956 5.526197 22 O 2.975483 3.451759 3.482259 4.234511 3.791194 23 O 3.451903 2.975158 2.490867 3.790901 4.234669 6 7 8 9 10 6 C 0.000000 7 H 2.276319 0.000000 8 H 3.434439 2.554829 0.000000 9 H 3.682226 4.296412 2.501807 0.000000 10 H 3.286787 4.150310 3.353823 2.513335 0.000000 11 H 2.178782 3.353819 4.150214 4.181842 2.339318 12 H 1.093912 2.501853 4.296389 4.775232 4.181863 13 H 3.290005 4.908115 4.256533 2.532762 1.759779 14 H 2.184834 4.256513 4.908065 4.192383 2.926480 15 C 3.343779 3.813380 3.813066 3.881112 5.386441 16 C 2.533633 3.887094 3.338082 2.176575 3.444473 17 C 1.549668 3.338423 3.886956 3.485465 3.936479 18 H 3.489882 3.254974 3.254717 3.999288 5.467916 19 H 3.298556 4.918058 4.256816 2.498515 3.692082 20 H 2.176063 4.257207 4.917926 4.192573 4.380165 21 H 4.337087 4.808273 4.807925 4.760785 6.415988 22 O 2.491331 3.508536 4.260465 4.309758 5.179925 23 O 3.482603 4.260630 3.508086 2.766045 4.634560 11 12 13 14 15 11 H 0.000000 12 H 2.513433 0.000000 13 H 2.926546 4.192321 0.000000 14 H 1.759784 2.532710 2.337282 0.000000 15 C 5.386684 3.881633 4.961316 4.961598 0.000000 16 C 3.936598 3.485837 2.697254 3.302186 2.307957 17 C 3.444872 2.177144 3.301881 2.697565 2.307963 18 H 5.468076 3.999651 5.392755 5.392938 1.100026 19 H 4.380296 4.193003 2.453135 3.401252 3.102675 20 H 3.692628 2.499209 3.400839 2.453599 3.102678 21 H 6.416276 4.761388 5.845384 5.845721 1.097085 22 O 4.634985 2.766711 4.658941 4.044992 1.413083 23 O 5.180030 4.310198 4.044685 4.659238 1.413084 16 17 18 19 20 16 C 0.000000 17 C 1.551976 0.000000 18 H 2.908556 2.908564 0.000000 19 H 1.097188 2.210848 3.868257 0.000000 20 H 2.210833 1.097193 3.868269 2.373741 0.000000 21 H 3.158722 3.158731 1.799783 3.727208 3.727211 22 O 2.362621 1.425461 2.072650 3.097323 2.040491 23 O 1.425449 2.362620 2.072647 2.040470 3.097304 21 22 23 21 H 0.000000 22 O 2.049950 0.000000 23 O 2.049948 2.287441 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632966 0.669674 1.479453 2 6 0 0.632677 -0.669204 1.479570 3 6 0 0.731054 -1.294360 0.107595 4 6 0 2.034860 -0.778354 -0.570670 5 6 0 2.035213 0.777845 -0.570771 6 6 0 0.731572 1.294452 0.107334 7 1 0 0.570959 1.277758 2.377918 8 1 0 0.570504 -1.277071 2.378170 9 1 0 0.709797 -2.387560 0.140660 10 1 0 2.901883 -1.170044 -0.030429 11 1 0 2.902378 1.169274 -0.030570 12 1 0 0.710638 2.387672 0.140096 13 1 0 2.095225 -1.168993 -1.594438 14 1 0 2.095754 1.168289 -1.594602 15 6 0 -2.346672 0.000188 0.280990 16 6 0 -0.440562 -0.776102 -0.763416 17 6 0 -0.440496 0.775874 -0.763759 18 1 0 -2.250573 0.000420 1.376810 19 1 0 -0.351060 -1.187225 -1.776722 20 1 0 -0.350968 1.186516 -1.777263 21 1 0 -3.406426 0.000163 -0.002763 22 8 0 -1.726319 1.143765 -0.270549 23 8 0 -1.726403 -1.143675 -0.270053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0417061 1.1618768 1.0588515 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 674.8916244602 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 -0.000213 0.000057 Ang= 0.03 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) = -500.585705569 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077636 -0.000185647 0.000071087 2 6 0.000096360 0.000179466 0.000096268 3 6 0.000034619 -0.000053062 -0.000195288 4 6 -0.000159016 0.000001943 -0.000006416 5 6 -0.000187388 -0.000005082 -0.000025090 6 6 -0.000100224 -0.000016221 -0.000297167 7 1 -0.000086868 0.000041641 -0.000044184 8 1 -0.000090714 -0.000043534 -0.000044954 9 1 0.000177778 -0.000003166 0.000108539 10 1 -0.000020215 -0.000038355 0.000033479 11 1 -0.000020394 0.000034842 0.000035688 12 1 0.000159078 -0.000006103 0.000094349 13 1 0.000003053 0.000011801 -0.000016418 14 1 0.000005420 -0.000009941 -0.000016106 15 6 -0.000171509 -0.000003577 0.000423633 16 6 -0.000229949 -0.000515434 0.000026882 17 6 -0.000122403 0.000595025 0.000122201 18 1 0.000024573 0.000000772 -0.000095531 19 1 0.000090011 -0.000010861 0.000100250 20 1 0.000101851 0.000022177 0.000116262 21 1 0.000137622 0.000000962 -0.000052843 22 8 0.000155707 0.000162696 -0.000219647 23 8 0.000124972 -0.000160342 -0.000214996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595025 RMS 0.000151259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464785 RMS 0.000067436 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -2.35D-05 DEPred=-1.35D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 1.1960D+00 2.0879D-01 Trust test= 1.74D+00 RLast= 6.96D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00386 0.00599 0.01288 0.01294 0.02109 Eigenvalues --- 0.02235 0.02421 0.02561 0.03332 0.03955 Eigenvalues --- 0.04515 0.04712 0.04856 0.05067 0.05178 Eigenvalues --- 0.05291 0.05417 0.06033 0.06850 0.07027 Eigenvalues --- 0.07101 0.07250 0.07859 0.07925 0.07990 Eigenvalues --- 0.08536 0.08741 0.08779 0.09568 0.10284 Eigenvalues --- 0.11686 0.11836 0.12194 0.12477 0.15999 Eigenvalues --- 0.16001 0.17245 0.18861 0.18946 0.22023 Eigenvalues --- 0.25638 0.28478 0.29021 0.30460 0.32464 Eigenvalues --- 0.32628 0.33060 0.33078 0.33696 0.34029 Eigenvalues --- 0.34842 0.34903 0.35275 0.35277 0.35319 Eigenvalues --- 0.36388 0.36706 0.36825 0.40482 0.40496 Eigenvalues --- 0.41074 0.43679 0.51458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.66619962D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46923 -0.61625 0.00304 0.17940 -0.03542 Iteration 1 RMS(Cart)= 0.00148820 RMS(Int)= 0.00001391 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00001379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53011 -0.00005 0.00000 -0.00036 -0.00035 2.52976 R2 2.85516 0.00008 0.00041 0.00012 0.00054 2.85570 R3 2.05351 -0.00001 -0.00003 0.00001 -0.00002 2.05349 R4 2.85518 0.00007 0.00043 0.00003 0.00046 2.85565 R5 2.05351 -0.00001 -0.00003 0.00002 -0.00001 2.05350 R6 2.94350 -0.00016 -0.00074 -0.00006 -0.00080 2.94270 R7 2.06718 0.00000 -0.00004 0.00007 0.00003 2.06721 R8 2.92751 -0.00004 0.00006 0.00144 0.00150 2.92901 R9 2.94079 0.00003 -0.00023 0.00012 -0.00011 2.94068 R10 2.06751 0.00001 0.00014 -0.00013 0.00001 2.06752 R11 2.07383 0.00001 0.00008 -0.00008 0.00000 2.07384 R12 2.94348 -0.00016 -0.00075 0.00001 -0.00074 2.94274 R13 2.06751 0.00001 0.00014 -0.00013 0.00001 2.06752 R14 2.07383 0.00001 0.00008 -0.00008 0.00000 2.07384 R15 2.06719 -0.00001 -0.00004 0.00003 -0.00001 2.06718 R16 2.92845 -0.00022 0.00067 -0.00269 -0.00202 2.92643 R17 2.07875 -0.00009 -0.00015 -0.00023 -0.00038 2.07837 R18 2.07319 -0.00012 -0.00029 -0.00017 -0.00046 2.07273 R19 2.67034 0.00021 0.00062 -0.00014 0.00049 2.67083 R20 2.67034 0.00021 0.00063 -0.00015 0.00048 2.67082 R21 2.93281 0.00046 0.00213 0.00042 0.00254 2.93535 R22 2.07338 -0.00008 -0.00026 0.00006 -0.00020 2.07318 R23 2.69371 -0.00014 -0.00029 -0.00025 -0.00054 2.69317 R24 2.07339 -0.00009 -0.00025 0.00002 -0.00024 2.07316 R25 2.69373 -0.00017 -0.00027 -0.00035 -0.00063 2.69310 A1 1.99721 0.00004 0.00007 0.00014 0.00021 1.99742 A2 2.16458 0.00004 0.00024 0.00017 0.00037 2.16495 A3 2.12139 -0.00007 -0.00022 -0.00031 -0.00057 2.12082 A4 1.99728 0.00001 0.00012 -0.00015 -0.00004 1.99723 A5 2.16454 0.00005 0.00021 0.00034 0.00051 2.16505 A6 2.12136 -0.00007 -0.00024 -0.00018 -0.00046 2.12090 A7 1.88898 0.00001 0.00077 -0.00033 0.00043 1.88941 A8 1.96577 -0.00002 -0.00058 -0.00023 -0.00082 1.96495 A9 1.89957 -0.00001 -0.00035 0.00004 -0.00030 1.89927 A10 1.93959 -0.00002 -0.00032 -0.00035 -0.00066 1.93893 A11 1.85188 -0.00004 -0.00048 -0.00007 -0.00054 1.85133 A12 1.91412 0.00007 0.00095 0.00094 0.00189 1.91601 A13 1.90868 0.00003 0.00030 -0.00019 0.00010 1.90878 A14 1.90680 -0.00005 -0.00016 -0.00014 -0.00030 1.90649 A15 1.91170 0.00001 0.00013 -0.00009 0.00004 1.91174 A16 1.93677 -0.00001 -0.00017 0.00038 0.00021 1.93698 A17 1.93466 0.00001 -0.00014 0.00004 -0.00010 1.93456 A18 1.86462 0.00001 0.00004 0.00000 0.00004 1.86467 A19 1.90863 0.00005 0.00026 0.00003 0.00030 1.90893 A20 1.93683 -0.00003 -0.00013 0.00011 -0.00002 1.93681 A21 1.93463 0.00002 -0.00016 0.00018 0.00002 1.93465 A22 1.90683 -0.00005 -0.00014 -0.00030 -0.00044 1.90639 A23 1.91168 0.00000 0.00011 0.00000 0.00011 1.91180 A24 1.86463 0.00001 0.00005 -0.00003 0.00001 1.86464 A25 1.88897 -0.00001 0.00076 -0.00031 0.00045 1.88942 A26 1.96580 -0.00001 -0.00056 -0.00035 -0.00092 1.96488 A27 1.89943 0.00001 -0.00044 0.00067 0.00023 1.89966 A28 1.93961 -0.00001 -0.00030 -0.00044 -0.00074 1.93887 A29 1.85179 -0.00002 -0.00053 0.00032 -0.00021 1.85158 A30 1.91430 0.00003 0.00107 0.00017 0.00123 1.91553 A31 1.91989 0.00006 0.00001 0.00072 0.00074 1.92062 A32 1.92868 0.00000 0.00019 0.00018 0.00036 1.92904 A33 1.92868 0.00000 0.00019 0.00020 0.00038 1.92905 A34 1.89984 -0.00006 -0.00019 -0.00041 -0.00063 1.89921 A35 1.89983 -0.00006 -0.00020 -0.00039 -0.00061 1.89922 A36 1.88619 0.00007 -0.00002 -0.00034 -0.00029 1.88590 A37 1.91201 -0.00006 -0.00025 -0.00026 -0.00051 1.91150 A38 1.90944 -0.00004 -0.00074 0.00010 -0.00065 1.90880 A39 1.98379 0.00004 0.00080 0.00063 0.00141 1.98520 A40 1.95465 0.00004 -0.00011 -0.00001 -0.00013 1.95453 A41 1.83173 0.00001 -0.00019 -0.00022 -0.00038 1.83134 A42 1.87194 0.00001 0.00055 -0.00024 0.00031 1.87224 A43 1.91192 -0.00003 -0.00031 0.00014 -0.00017 1.91175 A44 1.90952 -0.00006 -0.00069 -0.00024 -0.00093 1.90859 A45 1.98383 0.00003 0.00082 0.00046 0.00127 1.98509 A46 1.95463 0.00004 -0.00013 0.00011 -0.00003 1.95460 A47 1.83172 0.00001 -0.00019 -0.00018 -0.00035 1.83137 A48 1.87195 0.00002 0.00056 -0.00029 0.00027 1.87222 A49 1.89883 -0.00005 -0.00061 0.00003 -0.00051 1.89833 A50 1.89884 -0.00006 -0.00061 0.00001 -0.00052 1.89832 D1 0.00003 0.00001 0.00002 -0.00014 -0.00012 -0.00009 D2 3.13888 0.00000 0.00367 0.00019 0.00386 -3.14044 D3 -3.13896 0.00002 -0.00372 0.00015 -0.00357 3.14065 D4 -0.00011 0.00001 -0.00007 0.00048 0.00041 0.00030 D5 -1.00876 0.00007 0.00095 -0.00009 0.00086 -1.00790 D6 3.12301 0.00010 0.00117 0.00092 0.00209 3.12510 D7 0.99634 0.00005 0.00050 0.00047 0.00098 0.99732 D8 2.13030 0.00006 0.00459 -0.00037 0.00421 2.13452 D9 -0.02111 0.00009 0.00481 0.00064 0.00545 -0.01567 D10 -2.14778 0.00004 0.00414 0.00019 0.00433 -2.14345 D11 1.00864 -0.00007 -0.00102 0.00061 -0.00042 1.00823 D12 -3.12316 -0.00010 -0.00127 -0.00023 -0.00150 -3.12466 D13 -0.99664 -0.00002 -0.00069 0.00085 0.00015 -0.99649 D14 -2.13028 -0.00006 -0.00458 0.00028 -0.00429 -2.13457 D15 0.02109 -0.00009 -0.00482 -0.00055 -0.00537 0.01572 D16 2.14762 -0.00002 -0.00424 0.00052 -0.00372 2.14389 D17 -0.95528 0.00005 0.00086 -0.00066 0.00020 -0.95508 D18 1.16763 0.00002 0.00073 -0.00040 0.00033 1.16796 D19 -3.07866 0.00001 0.00076 -0.00052 0.00023 -3.07843 D20 -3.12241 0.00008 0.00127 0.00010 0.00137 -3.12104 D21 -0.99950 0.00005 0.00114 0.00036 0.00150 -0.99800 D22 1.03739 0.00004 0.00117 0.00023 0.00140 1.03879 D23 1.08109 0.00003 0.00059 -0.00081 -0.00022 1.08087 D24 -3.07919 0.00000 0.00046 -0.00055 -0.00009 -3.07928 D25 -1.04230 -0.00001 0.00049 -0.00068 -0.00019 -1.04249 D26 0.94611 0.00000 0.00036 -0.00033 0.00004 0.94615 D27 3.09498 -0.00002 -0.00043 -0.00044 -0.00087 3.09411 D28 -1.09649 -0.00001 0.00026 -0.00027 -0.00001 -1.09650 D29 -1.08312 0.00001 -0.00011 0.00008 -0.00003 -1.08316 D30 1.06575 -0.00001 -0.00091 -0.00004 -0.00095 1.06480 D31 -3.12572 0.00000 -0.00021 0.00014 -0.00009 -3.12581 D32 3.10373 0.00001 0.00002 0.00002 0.00005 3.10377 D33 -1.03059 0.00000 -0.00077 -0.00009 -0.00086 -1.03145 D34 1.06112 0.00001 -0.00008 0.00008 0.00000 1.06112 D35 -0.00008 -0.00001 -0.00005 0.00034 0.00029 0.00021 D36 2.10469 -0.00006 -0.00013 0.00006 -0.00007 2.10462 D37 -2.10948 -0.00005 -0.00026 0.00021 -0.00006 -2.10954 D38 -2.10480 0.00005 0.00006 0.00040 0.00047 -2.10433 D39 -0.00003 0.00000 -0.00002 0.00012 0.00010 0.00007 D40 2.06898 0.00001 -0.00015 0.00027 0.00012 2.06910 D41 2.10941 0.00004 0.00021 0.00013 0.00034 2.10975 D42 -2.06901 -0.00001 0.00013 -0.00015 -0.00002 -2.06903 D43 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 0.95545 -0.00006 -0.00074 -0.00011 -0.00085 0.95460 D45 3.12262 -0.00009 -0.00113 -0.00105 -0.00218 3.12044 D46 -1.08070 -0.00006 -0.00034 -0.00090 -0.00123 -1.08194 D47 -1.16752 -0.00002 -0.00066 -0.00008 -0.00074 -1.16826 D48 0.99965 -0.00005 -0.00104 -0.00102 -0.00207 0.99758 D49 3.07951 -0.00002 -0.00025 -0.00087 -0.00112 3.07839 D50 3.07875 -0.00001 -0.00070 0.00014 -0.00056 3.07819 D51 -1.03726 -0.00003 -0.00109 -0.00081 -0.00189 -1.03915 D52 1.04260 -0.00001 -0.00029 -0.00065 -0.00095 1.04165 D53 -0.94605 0.00000 -0.00032 0.00006 -0.00027 -0.94631 D54 -3.09487 0.00001 0.00050 -0.00002 0.00048 -3.09439 D55 1.09651 0.00001 -0.00026 0.00021 -0.00003 1.09647 D56 1.08306 -0.00001 0.00007 0.00019 0.00026 1.08332 D57 -1.06577 0.00000 0.00089 0.00012 0.00101 -1.06475 D58 3.12562 0.00000 0.00014 0.00034 0.00050 3.12611 D59 -3.10372 -0.00001 -0.00002 -0.00005 -0.00008 -3.10379 D60 1.03064 0.00000 0.00080 -0.00013 0.00068 1.03132 D61 -1.06116 0.00000 0.00005 0.00010 0.00016 -1.06101 D62 1.74429 0.00000 -0.00283 -0.00150 -0.00431 1.73998 D63 -2.42874 0.00003 -0.00281 -0.00076 -0.00358 -2.43232 D64 -0.36800 -0.00005 -0.00316 -0.00164 -0.00481 -0.37281 D65 -1.74429 0.00000 0.00283 0.00149 0.00431 -1.73999 D66 2.42875 -0.00003 0.00282 0.00072 0.00355 2.43230 D67 0.36800 0.00004 0.00317 0.00162 0.00479 0.37280 D68 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D69 2.12191 -0.00007 -0.00119 -0.00011 -0.00130 2.12061 D70 -2.13606 -0.00003 -0.00070 -0.00050 -0.00120 -2.13726 D71 -2.12190 0.00007 0.00119 0.00007 0.00127 -2.12064 D72 0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00004 D73 2.02522 0.00004 0.00050 -0.00044 0.00006 2.02528 D74 2.13606 0.00003 0.00070 0.00049 0.00119 2.13725 D75 -2.02521 -0.00004 -0.00049 0.00036 -0.00013 -2.02533 D76 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D77 1.86835 -0.00005 -0.00181 -0.00108 -0.00289 1.86546 D78 -0.22046 -0.00002 -0.00182 -0.00097 -0.00280 -0.22326 D79 -2.30199 -0.00007 -0.00187 -0.00073 -0.00260 -2.30460 D80 -1.86826 0.00003 0.00186 0.00070 0.00257 -1.86569 D81 0.22046 0.00002 0.00182 0.00101 0.00283 0.22329 D82 2.30196 0.00007 0.00185 0.00091 0.00275 2.30471 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008532 0.001800 NO RMS Displacement 0.001489 0.001200 NO Predicted change in Energy=-2.837354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642558 0.669083 1.469626 2 6 0 0.642995 -0.669608 1.469817 3 6 0 0.755373 -1.294822 0.098675 4 6 0 2.064777 -0.778139 -0.567205 5 6 0 2.064225 0.778001 -0.567524 6 6 0 0.754644 1.294245 0.098402 7 1 0 0.568101 1.277507 2.366905 8 1 0 0.568667 -1.277917 2.367186 9 1 0 0.735815 -2.388043 0.132566 10 1 0 2.926765 -1.169467 -0.018693 11 1 0 2.926031 1.169993 -0.019201 12 1 0 0.734786 2.387446 0.132299 13 1 0 2.135022 -1.168778 -1.590344 14 1 0 2.134194 1.168364 -1.590788 15 6 0 -2.323286 0.000223 0.242806 16 6 0 -0.408434 -0.776522 -0.784115 17 6 0 -0.408197 0.776799 -0.783758 18 1 0 -2.234673 -0.000018 1.339056 19 1 0 -0.307820 -1.187032 -1.796511 20 1 0 -0.307426 1.187813 -1.795919 21 1 0 -3.380635 0.000469 -0.048877 22 8 0 -1.699128 1.144046 -0.304574 23 8 0 -1.699508 -1.143570 -0.305061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338691 0.000000 3 C 2.397740 1.511143 0.000000 4 C 2.875038 2.486505 1.557208 0.000000 5 C 2.486560 2.875105 2.540376 1.556140 0.000000 6 C 1.511174 2.397908 2.589067 2.540523 1.557231 7 H 1.086662 2.145141 3.434649 3.882618 3.331481 8 H 2.145201 1.086663 2.276245 3.331483 3.882785 9 H 3.338031 2.179421 1.093922 2.201730 3.504089 10 H 3.288307 2.771485 2.178171 1.094087 2.199505 11 H 2.771600 3.288398 3.286482 2.199383 1.094086 12 H 2.179386 3.338107 3.682479 3.504157 2.201698 13 H 3.868927 3.440916 2.184514 1.097427 2.200255 14 H 3.440987 3.868995 3.289790 2.200321 1.097428 15 C 3.278520 3.279185 3.343061 4.529577 4.528999 16 C 2.876405 2.489406 1.549967 2.482705 2.928736 17 C 2.488660 2.876751 2.534600 2.929220 2.481860 18 H 2.956891 2.957435 3.486465 4.767030 4.766643 19 H 3.875052 3.441028 2.175713 2.703258 3.316378 20 H 3.440252 3.875351 3.298864 3.316934 2.702152 21 H 4.351893 4.352589 4.336601 5.525162 5.524496 22 O 2.976049 3.453020 3.483570 4.234472 3.790245 23 O 3.452607 2.976937 2.492452 3.791055 4.234030 6 7 8 9 10 6 C 0.000000 7 H 2.276222 0.000000 8 H 3.434820 2.555424 0.000000 9 H 3.682495 4.296121 2.500769 0.000000 10 H 3.286594 4.152355 3.356308 2.511586 0.000000 11 H 2.178116 3.356321 4.152622 4.180873 2.339461 12 H 1.093907 2.500643 4.296186 4.775490 4.180814 13 H 3.289952 4.909111 4.257631 2.532352 1.759814 14 H 2.184575 4.257686 4.909249 4.192070 2.926620 15 C 3.342005 3.808329 3.809204 3.882534 5.385127 16 C 2.533705 3.886075 3.337188 2.178672 3.444390 17 C 1.548598 3.336247 3.886460 3.487785 3.936400 18 H 3.485736 3.247166 3.247892 3.997760 5.463656 19 H 3.297917 4.916831 4.255921 2.500588 3.691000 20 H 2.174344 4.254844 4.917196 4.194539 4.378960 21 H 4.335444 4.802015 4.802981 4.762675 6.415057 22 O 2.491173 3.506415 4.259942 4.312273 5.180054 23 O 3.482612 4.259468 3.507645 2.769662 4.635199 11 12 13 14 15 11 H 0.000000 12 H 2.511314 0.000000 13 H 2.926437 4.192242 0.000000 14 H 1.759799 2.532495 2.337142 0.000000 15 C 5.384453 3.881089 4.960193 4.959411 0.000000 16 C 3.936072 3.486755 2.696857 3.301251 2.307501 17 C 3.443286 2.177098 3.302092 2.695992 2.307482 18 H 5.463209 3.996741 5.389027 5.388516 1.099825 19 H 4.378606 4.193355 2.451594 3.399065 3.103303 20 H 3.689483 2.498669 3.400196 2.450299 3.103299 21 H 6.414257 4.761006 5.845146 5.844212 1.096843 22 O 4.634027 2.767822 4.658655 4.043426 1.413340 23 O 5.179758 4.311050 4.044280 4.657832 1.413337 16 17 18 19 20 16 C 0.000000 17 C 1.553321 0.000000 18 H 2.906194 2.906166 0.000000 19 H 1.097081 2.211872 3.866981 0.000000 20 H 2.211914 1.097068 3.866949 2.374845 0.000000 21 H 3.158840 3.158817 1.799885 3.729152 3.729150 22 O 2.363140 1.425128 2.072972 3.097666 2.040309 23 O 1.425163 2.363145 2.072978 2.040369 3.097725 21 22 23 21 H 0.000000 22 O 2.049540 0.000000 23 O 2.049548 2.287617 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632220 0.668683 1.480124 2 6 0 0.633024 -0.670008 1.479790 3 6 0 0.732206 -1.294661 0.107374 4 6 0 2.034919 -0.777358 -0.571032 5 6 0 2.033939 0.778782 -0.570740 6 6 0 0.730768 1.294406 0.108116 7 1 0 0.566345 1.276739 2.378323 8 1 0 0.567611 -1.278685 2.377604 9 1 0 0.713278 -2.387900 0.141029 10 1 0 2.902317 -1.168660 -0.031098 11 1 0 2.900940 1.170800 -0.030688 12 1 0 0.710943 2.387589 0.142631 13 1 0 2.095297 -1.167582 -1.594959 14 1 0 2.093827 1.169560 -1.594485 15 6 0 -2.345255 -0.000523 0.282003 16 6 0 -0.440289 -0.776341 -0.763831 17 6 0 -0.440472 0.776980 -0.762872 18 1 0 -2.245964 -0.001163 1.377337 19 1 0 -0.349433 -1.186432 -1.777319 20 1 0 -0.349681 1.188413 -1.775807 21 1 0 -3.405396 -0.000457 0.000637 22 8 0 -1.726773 1.143684 -0.270988 23 8 0 -1.726533 -1.143932 -0.272362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0408924 1.1621373 1.0591061 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 674.8984240527 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000304 0.000040 -0.000164 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709053 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004031 0.000043189 0.000005765 2 6 -0.000047708 -0.000026522 -0.000063677 3 6 -0.000219752 0.000101305 -0.000116191 4 6 -0.000057974 0.000035369 -0.000034876 5 6 0.000020540 -0.000026842 0.000016838 6 6 0.000153141 0.000089981 0.000165798 7 1 -0.000001867 0.000016685 -0.000008980 8 1 0.000008762 -0.000011065 -0.000007040 9 1 0.000012318 0.000010860 -0.000010525 10 1 0.000009307 -0.000007186 0.000015218 11 1 0.000009942 0.000016981 0.000009195 12 1 0.000063884 0.000014835 0.000028549 13 1 0.000010068 -0.000000370 -0.000009535 14 1 0.000003514 -0.000004705 -0.000010305 15 6 -0.000129452 0.000009853 0.000112000 16 6 0.000115477 -0.000196621 0.000120853 17 6 -0.000182473 -0.000023220 -0.000143063 18 1 0.000025955 -0.000002201 -0.000020758 19 1 0.000034498 -0.000024846 0.000041357 20 1 0.000001604 -0.000006422 -0.000002961 21 1 0.000015318 -0.000002604 -0.000003552 22 8 0.000033107 0.000042850 -0.000035610 23 8 0.000117759 -0.000049303 -0.000048502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219752 RMS 0.000069435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264577 RMS 0.000036368 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -3.48D-06 DEPred=-2.84D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 1.1960D+00 5.9011D-02 Trust test= 1.23D+00 RLast= 1.97D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 1 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00341 0.00602 0.01203 0.01295 0.02110 Eigenvalues --- 0.02227 0.02436 0.02622 0.03401 0.04003 Eigenvalues --- 0.04309 0.04725 0.04866 0.05067 0.05181 Eigenvalues --- 0.05287 0.05420 0.05846 0.06699 0.07050 Eigenvalues --- 0.07206 0.07789 0.07862 0.07930 0.08209 Eigenvalues --- 0.08601 0.08714 0.09378 0.09636 0.10270 Eigenvalues --- 0.11707 0.12096 0.12213 0.13560 0.15765 Eigenvalues --- 0.16001 0.17249 0.18855 0.19003 0.22153 Eigenvalues --- 0.25476 0.28479 0.29172 0.29923 0.32124 Eigenvalues --- 0.32464 0.32910 0.33060 0.33396 0.34016 Eigenvalues --- 0.34281 0.34913 0.34941 0.35277 0.35277 Eigenvalues --- 0.36385 0.36721 0.36835 0.39515 0.40499 Eigenvalues --- 0.41130 0.42385 0.51777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.29148717D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55234 0.70227 -0.33457 0.02072 0.05925 Iteration 1 RMS(Cart)= 0.00054083 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52976 0.00004 -0.00003 0.00003 0.00000 2.52976 R2 2.85570 -0.00005 0.00015 -0.00013 0.00002 2.85572 R3 2.05349 0.00000 0.00000 0.00001 0.00000 2.05349 R4 2.85565 -0.00003 0.00019 -0.00010 0.00009 2.85574 R5 2.05350 0.00000 -0.00001 0.00001 0.00000 2.05349 R6 2.94270 0.00001 -0.00013 0.00005 -0.00008 2.94261 R7 2.06721 -0.00001 -0.00003 0.00001 -0.00001 2.06720 R8 2.92901 -0.00026 -0.00050 -0.00114 -0.00164 2.92738 R9 2.94068 -0.00001 -0.00010 0.00003 -0.00007 2.94061 R10 2.06752 0.00002 0.00002 0.00002 0.00004 2.06756 R11 2.07384 0.00001 0.00002 0.00000 0.00002 2.07385 R12 2.94274 0.00000 -0.00017 0.00003 -0.00014 2.94260 R13 2.06752 0.00002 0.00002 0.00002 0.00004 2.06756 R14 2.07384 0.00001 0.00002 0.00000 0.00002 2.07385 R15 2.06718 0.00001 -0.00001 0.00003 0.00002 2.06721 R16 2.92643 0.00022 0.00142 0.00031 0.00173 2.92816 R17 2.07837 -0.00002 0.00012 -0.00018 -0.00006 2.07830 R18 2.07273 -0.00001 0.00010 -0.00017 -0.00008 2.07266 R19 2.67083 0.00008 -0.00005 0.00021 0.00017 2.67100 R20 2.67082 0.00009 -0.00004 0.00022 0.00018 2.67100 R21 2.93535 0.00007 0.00034 0.00015 0.00049 2.93584 R22 2.07318 -0.00003 0.00001 -0.00007 -0.00006 2.07313 R23 2.69317 -0.00006 -0.00006 -0.00008 -0.00014 2.69303 R24 2.07316 0.00000 0.00003 -0.00005 -0.00002 2.07313 R25 2.69310 0.00000 -0.00001 -0.00004 -0.00005 2.69305 A1 1.99742 -0.00003 -0.00004 -0.00007 -0.00011 1.99731 A2 2.16495 0.00003 -0.00010 0.00027 0.00016 2.16511 A3 2.12082 -0.00001 0.00015 -0.00020 -0.00005 2.12076 A4 1.99723 0.00003 0.00009 0.00004 0.00013 1.99737 A5 2.16505 0.00000 -0.00018 0.00021 0.00003 2.16508 A6 2.12090 -0.00003 0.00009 -0.00025 -0.00016 2.12074 A7 1.88941 -0.00002 0.00043 -0.00030 0.00013 1.88954 A8 1.96495 0.00001 0.00009 -0.00023 -0.00013 1.96482 A9 1.89927 0.00002 -0.00018 0.00037 0.00019 1.89946 A10 1.93893 0.00000 0.00016 -0.00037 -0.00021 1.93871 A11 1.85133 0.00003 -0.00006 0.00017 0.00011 1.85145 A12 1.91601 -0.00004 -0.00046 0.00039 -0.00007 1.91594 A13 1.90878 0.00003 0.00013 0.00000 0.00014 1.90892 A14 1.90649 0.00000 0.00011 -0.00023 -0.00012 1.90638 A15 1.91174 -0.00001 0.00001 0.00003 0.00005 1.91179 A16 1.93698 -0.00003 -0.00022 0.00013 -0.00009 1.93690 A17 1.93456 0.00001 -0.00002 0.00007 0.00004 1.93460 A18 1.86467 0.00000 -0.00002 -0.00001 -0.00003 1.86463 A19 1.90893 -0.00002 0.00003 -0.00008 -0.00005 1.90888 A20 1.93681 0.00002 -0.00010 0.00023 0.00013 1.93695 A21 1.93465 -0.00001 -0.00009 0.00001 -0.00007 1.93457 A22 1.90639 -0.00002 0.00019 -0.00017 0.00001 1.90641 A23 1.91180 0.00003 -0.00003 0.00000 -0.00002 1.91177 A24 1.86464 0.00000 0.00000 0.00000 0.00000 1.86464 A25 1.88942 0.00003 0.00042 -0.00031 0.00012 1.88954 A26 1.96488 -0.00001 0.00015 -0.00018 -0.00004 1.96484 A27 1.89966 -0.00004 -0.00047 0.00015 -0.00032 1.89934 A28 1.93887 -0.00002 0.00021 -0.00034 -0.00014 1.93873 A29 1.85158 -0.00003 -0.00024 0.00004 -0.00021 1.85137 A30 1.91553 0.00007 -0.00010 0.00066 0.00056 1.91609 A31 1.92062 0.00002 -0.00049 0.00061 0.00012 1.92074 A32 1.92904 0.00000 -0.00006 0.00013 0.00005 1.92910 A33 1.92905 -0.00001 -0.00007 0.00012 0.00004 1.92909 A34 1.89921 0.00001 0.00029 -0.00032 -0.00004 1.89918 A35 1.89922 0.00001 0.00028 -0.00032 -0.00005 1.89917 A36 1.88590 -0.00002 0.00007 -0.00025 -0.00013 1.88577 A37 1.91150 0.00004 0.00002 0.00007 0.00009 1.91159 A38 1.90880 -0.00003 -0.00008 -0.00017 -0.00025 1.90855 A39 1.98520 -0.00003 -0.00006 0.00015 0.00008 1.98527 A40 1.95453 0.00001 -0.00012 0.00020 0.00008 1.95460 A41 1.83134 0.00000 -0.00004 -0.00003 -0.00005 1.83129 A42 1.87224 0.00002 0.00029 -0.00021 0.00008 1.87232 A43 1.91175 -0.00005 -0.00016 -0.00007 -0.00024 1.91151 A44 1.90859 0.00002 0.00007 -0.00005 0.00002 1.90861 A45 1.98509 0.00000 0.00001 0.00021 0.00021 1.98531 A46 1.95460 0.00000 -0.00017 0.00016 -0.00002 1.95458 A47 1.83137 0.00002 -0.00006 -0.00004 -0.00009 1.83128 A48 1.87222 0.00000 0.00031 -0.00019 0.00011 1.87233 A49 1.89833 -0.00002 0.00005 -0.00021 -0.00010 1.89823 A50 1.89832 0.00002 0.00006 -0.00020 -0.00009 1.89823 D1 -0.00009 -0.00002 0.00007 0.00005 0.00012 0.00003 D2 -3.14044 -0.00003 0.00115 -0.00075 0.00040 -3.14004 D3 3.14065 -0.00001 -0.00131 0.00063 -0.00068 3.13998 D4 0.00030 -0.00002 -0.00022 -0.00017 -0.00040 -0.00009 D5 -1.00790 0.00001 0.00032 -0.00037 -0.00005 -1.00795 D6 3.12510 0.00002 -0.00034 0.00041 0.00006 3.12517 D7 0.99732 -0.00003 0.00001 -0.00042 -0.00040 0.99692 D8 2.13452 0.00000 0.00166 -0.00094 0.00072 2.13524 D9 -0.01567 0.00001 0.00099 -0.00016 0.00083 -0.01483 D10 -2.14345 -0.00004 0.00135 -0.00098 0.00037 -2.14308 D11 1.00823 -0.00002 -0.00056 0.00019 -0.00037 1.00785 D12 -3.12466 -0.00003 0.00002 -0.00065 -0.00063 -3.12530 D13 -0.99649 -0.00005 -0.00063 -0.00005 -0.00068 -0.99717 D14 -2.13457 0.00000 -0.00162 0.00097 -0.00064 -2.13522 D15 0.01572 -0.00001 -0.00103 0.00013 -0.00090 0.01482 D16 2.14389 -0.00004 -0.00168 0.00073 -0.00095 2.14294 D17 -0.95508 0.00002 0.00055 -0.00011 0.00044 -0.95464 D18 1.16796 0.00000 0.00043 -0.00008 0.00034 1.16831 D19 -3.07843 0.00000 0.00048 -0.00021 0.00027 -3.07816 D20 -3.12104 0.00002 0.00002 0.00063 0.00065 -3.12039 D21 -0.99800 0.00000 -0.00010 0.00066 0.00056 -0.99744 D22 1.03879 0.00000 -0.00005 0.00053 0.00048 1.03927 D23 1.08087 0.00005 0.00052 0.00026 0.00079 1.08165 D24 -3.07928 0.00003 0.00040 0.00029 0.00069 -3.07859 D25 -1.04249 0.00003 0.00045 0.00016 0.00061 -1.04187 D26 0.94615 0.00000 0.00030 -0.00011 0.00019 0.94634 D27 3.09411 0.00002 0.00011 0.00007 0.00018 3.09429 D28 -1.09650 0.00000 0.00037 -0.00022 0.00015 -1.09636 D29 -1.08316 0.00000 -0.00009 -0.00003 -0.00012 -1.08327 D30 1.06480 0.00001 -0.00028 0.00015 -0.00013 1.06467 D31 -3.12581 -0.00001 -0.00001 -0.00014 -0.00016 -3.12597 D32 3.10377 0.00001 0.00000 0.00010 0.00010 3.10388 D33 -1.03145 0.00002 -0.00019 0.00028 0.00009 -1.03136 D34 1.06112 0.00000 0.00007 0.00000 0.00006 1.06119 D35 0.00021 0.00002 -0.00016 -0.00012 -0.00028 -0.00007 D36 2.10462 0.00000 0.00003 -0.00024 -0.00021 2.10441 D37 -2.10954 0.00000 -0.00009 -0.00009 -0.00017 -2.10972 D38 -2.10433 0.00002 -0.00024 0.00008 -0.00017 -2.10450 D39 0.00007 0.00000 -0.00006 -0.00004 -0.00010 -0.00002 D40 2.06910 0.00001 -0.00017 0.00011 -0.00006 2.06904 D41 2.10975 0.00002 -0.00007 -0.00003 -0.00010 2.10965 D42 -2.06903 0.00001 0.00012 -0.00015 -0.00003 -2.06906 D43 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 D44 0.95460 0.00000 -0.00019 0.00038 0.00019 0.95478 D45 3.12044 -0.00001 0.00042 -0.00029 0.00013 3.12057 D46 -1.08194 0.00005 0.00027 0.00034 0.00061 -1.08133 D47 -1.16826 -0.00001 -0.00021 0.00025 0.00004 -1.16822 D48 0.99758 -0.00002 0.00041 -0.00042 -0.00001 0.99757 D49 3.07839 0.00004 0.00025 0.00021 0.00046 3.07886 D50 3.07819 -0.00001 -0.00030 0.00035 0.00005 3.07824 D51 -1.03915 -0.00002 0.00032 -0.00032 -0.00001 -1.03916 D52 1.04165 0.00004 0.00016 0.00031 0.00047 1.04213 D53 -0.94631 -0.00001 -0.00017 0.00021 0.00003 -0.94628 D54 -3.09439 0.00001 0.00010 0.00009 0.00019 -3.09420 D55 1.09647 -0.00002 -0.00035 0.00024 -0.00010 1.09637 D56 1.08332 -0.00001 -0.00003 -0.00006 -0.00010 1.08322 D57 -1.06475 0.00001 0.00024 -0.00018 0.00006 -1.06469 D58 3.12611 -0.00002 -0.00021 -0.00003 -0.00024 3.12588 D59 -3.10379 -0.00001 0.00002 -0.00009 -0.00008 -3.10387 D60 1.03132 0.00000 0.00029 -0.00021 0.00008 1.03140 D61 -1.06101 -0.00002 -0.00016 -0.00006 -0.00021 -1.06122 D62 1.73998 -0.00002 0.00055 -0.00160 -0.00105 1.73894 D63 -2.43232 0.00001 0.00009 -0.00096 -0.00088 -2.43321 D64 -0.37281 0.00001 0.00063 -0.00166 -0.00104 -0.37385 D65 -1.73999 0.00002 -0.00054 0.00160 0.00105 -1.73893 D66 2.43230 0.00000 -0.00007 0.00098 0.00091 2.43321 D67 0.37280 0.00000 -0.00062 0.00167 0.00106 0.37385 D68 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D69 2.12061 0.00000 -0.00014 -0.00002 -0.00016 2.12045 D70 -2.13726 0.00001 0.00010 -0.00019 -0.00009 -2.13735 D71 -2.12064 0.00001 0.00016 0.00003 0.00019 -2.12044 D72 -0.00004 0.00001 0.00003 0.00002 0.00005 0.00001 D73 2.02528 0.00002 0.00027 -0.00015 0.00012 2.02540 D74 2.13725 -0.00001 -0.00010 0.00020 0.00010 2.13735 D75 -2.02533 -0.00001 -0.00023 0.00018 -0.00005 -2.02539 D76 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D77 1.86546 0.00003 0.00034 -0.00086 -0.00053 1.86493 D78 -0.22326 0.00000 0.00038 -0.00101 -0.00064 -0.22390 D79 -2.30460 -0.00002 0.00039 -0.00113 -0.00074 -2.30534 D80 -1.86569 0.00004 -0.00016 0.00100 0.00084 -1.86485 D81 0.22329 0.00000 -0.00039 0.00100 0.00061 0.22389 D82 2.30471 0.00001 -0.00047 0.00107 0.00060 2.30531 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002404 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-9.615147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642565 0.669387 1.469730 2 6 0 0.642455 -0.669305 1.469629 3 6 0 0.754916 -1.294468 0.098417 4 6 0 2.064348 -0.777981 -0.567457 5 6 0 2.064491 0.778121 -0.567311 6 6 0 0.755096 1.294656 0.098582 7 1 0 0.567535 1.277791 2.366976 8 1 0 0.567405 -1.277803 2.366809 9 1 0 0.735515 -2.387682 0.132410 10 1 0 2.926227 -1.169776 -0.019068 11 1 0 2.926412 1.169706 -0.018838 12 1 0 0.735751 2.387874 0.132643 13 1 0 2.134444 -1.168395 -1.590702 14 1 0 2.134658 1.168686 -1.590492 15 6 0 -2.322952 -0.000111 0.243096 16 6 0 -0.408268 -0.776814 -0.784051 17 6 0 -0.408363 0.776765 -0.784110 18 1 0 -2.233401 -0.000071 1.339235 19 1 0 -0.307311 -1.187640 -1.796251 20 1 0 -0.307466 1.187506 -1.796355 21 1 0 -3.380476 -0.000193 -0.047798 22 8 0 -1.699444 1.143739 -0.305201 23 8 0 -1.699293 -1.143917 -0.305124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338691 0.000000 3 C 2.397883 1.511191 0.000000 4 C 2.875147 2.486627 1.557164 0.000000 5 C 2.486610 2.875126 2.540433 1.556102 0.000000 6 C 1.511182 2.397833 2.589124 2.540389 1.557157 7 H 1.086663 2.145233 3.434819 3.882981 3.331754 8 H 2.145215 1.086662 2.276190 3.331753 3.882930 9 H 3.338073 2.179365 1.093914 2.201533 3.504011 10 H 3.288487 2.771697 2.178059 1.094107 2.199423 11 H 2.771662 3.288458 3.286533 2.199460 1.094107 12 H 2.179377 3.338050 3.682550 3.503990 2.201543 13 H 3.869029 3.441039 2.184517 1.097436 2.200260 14 H 3.441017 3.869008 3.289868 2.200240 1.097436 15 C 3.278285 3.278085 3.342090 4.528850 4.529024 16 C 2.876677 2.488905 1.549101 2.482085 2.929050 17 C 2.489131 2.876574 2.534182 2.928904 2.482340 18 H 2.955738 2.955575 3.484987 4.765634 4.765750 19 H 3.875235 3.440451 2.174743 2.702318 3.316618 20 H 3.440685 3.875145 3.298335 3.316448 2.702651 21 H 4.351561 4.351352 4.335666 5.524592 5.524792 22 O 2.976642 3.452773 3.483051 4.234137 3.790723 23 O 3.452894 2.976372 2.491717 3.790478 4.234270 6 7 8 9 10 6 C 0.000000 7 H 2.276197 0.000000 8 H 3.434768 2.555594 0.000000 9 H 3.682546 4.296183 2.500526 0.000000 10 H 3.286500 4.152977 3.356802 2.511067 0.000000 11 H 2.178076 3.356797 4.152894 4.180660 2.339483 12 H 1.093919 2.500565 4.296164 4.775556 4.180679 13 H 3.289818 4.909403 4.257872 2.532347 1.759817 14 H 2.184499 4.257855 4.909361 4.192105 2.926493 15 C 3.342407 3.807731 3.807469 3.881619 5.384304 16 C 2.534451 3.886201 3.336292 2.177851 3.443614 17 C 1.549514 3.336577 3.886086 3.487433 3.936217 18 H 3.485205 3.245678 3.245462 3.996446 5.462139 19 H 3.298621 4.916926 4.254918 2.499464 3.689779 20 H 2.175156 4.255244 4.916817 4.194033 4.378618 21 H 4.336014 4.801163 4.800873 4.761718 6.414301 22 O 2.492104 3.506807 4.259356 4.311782 5.179870 23 O 3.483338 4.259495 3.506433 2.768877 4.634429 11 12 13 14 15 11 H 0.000000 12 H 2.511150 0.000000 13 H 2.926548 4.192053 0.000000 14 H 1.759821 2.532303 2.337081 0.000000 15 C 5.384506 3.882053 4.959444 4.959680 0.000000 16 C 3.936316 3.487743 2.696184 3.301786 2.307447 17 C 3.443947 2.178326 3.301531 2.696445 2.307452 18 H 5.462272 3.996749 5.387725 5.387879 1.099791 19 H 4.378726 4.194390 2.450467 3.399680 3.103541 20 H 3.690237 2.500043 3.399336 2.450858 3.103543 21 H 6.414541 4.762220 5.844621 5.844903 1.096803 22 O 4.634784 2.769432 4.658023 4.043877 1.413430 23 O 5.179958 4.312149 4.043619 4.658271 1.413431 16 17 18 19 20 16 C 0.000000 17 C 1.553579 0.000000 18 H 2.905647 2.905655 0.000000 19 H 1.097051 2.212132 3.866706 0.000000 20 H 2.212120 1.097055 3.866716 2.375147 0.000000 21 H 3.158992 3.158999 1.799900 3.729808 3.729809 22 O 2.363251 1.425101 2.073061 3.097837 2.040358 23 O 1.425091 2.363249 2.073059 2.040340 3.097820 21 22 23 21 H 0.000000 22 O 2.049562 0.000000 23 O 2.049560 2.287656 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632442 0.669544 1.479967 2 6 0 0.632201 -0.669148 1.480066 3 6 0 0.731295 -1.294524 0.107920 4 6 0 2.034257 -0.778264 -0.570701 5 6 0 2.034552 0.777838 -0.570787 6 6 0 0.731728 1.294600 0.107700 7 1 0 0.566178 1.278087 2.377808 8 1 0 0.565799 -1.277507 2.378022 9 1 0 0.712119 -2.387731 0.142262 10 1 0 2.901376 -1.170063 -0.030640 11 1 0 2.901791 1.169419 -0.030759 12 1 0 0.712820 2.387825 0.141785 13 1 0 2.094386 -1.168835 -1.594520 14 1 0 2.094829 1.168245 -1.594658 15 6 0 -2.344899 0.000157 0.282256 16 6 0 -0.440344 -0.776885 -0.763300 17 6 0 -0.440289 0.776694 -0.763588 18 1 0 -2.244720 0.000350 1.377475 19 1 0 -0.349250 -1.187870 -1.776371 20 1 0 -0.349175 1.187276 -1.776825 21 1 0 -3.405195 0.000137 0.001634 22 8 0 -1.726628 1.143865 -0.272233 23 8 0 -1.726699 -1.143791 -0.271818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407306 1.1622138 1.0591746 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 674.8990677687 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000291 0.000037 0.000157 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709571 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033474 0.000038311 -0.000052646 2 6 -0.000017796 -0.000043309 -0.000031779 3 6 0.000013071 -0.000012519 0.000085181 4 6 0.000025949 0.000021904 0.000003294 5 6 0.000002244 -0.000024398 -0.000012338 6 6 -0.000099491 -0.000045079 0.000000043 7 1 0.000017636 0.000004550 -0.000000710 8 1 0.000014412 -0.000006255 -0.000001202 9 1 0.000019675 -0.000004867 0.000005337 10 1 0.000004509 -0.000005887 0.000003264 11 1 0.000004265 0.000002919 0.000005065 12 1 0.000004195 -0.000002922 -0.000006384 13 1 0.000004193 0.000001563 -0.000003774 14 1 0.000006194 -0.000000033 -0.000003568 15 6 -0.000078789 -0.000002955 0.000041976 16 6 -0.000043001 0.000032451 -0.000041447 17 6 0.000047055 0.000033829 0.000038314 18 1 0.000023172 0.000000685 -0.000013168 19 1 -0.000004005 -0.000002138 -0.000002587 20 1 0.000005952 0.000011538 0.000010798 21 1 0.000002613 0.000000758 -0.000005776 22 8 0.000053556 0.000010868 -0.000010866 23 8 0.000027864 -0.000009014 -0.000007028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099491 RMS 0.000027919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090290 RMS 0.000013427 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -5.18D-07 DEPred=-9.62D-07 R= 5.39D-01 Trust test= 5.39D-01 RLast= 5.06D-03 DXMaxT set to 7.11D-01 ITU= 0 1 1 1 1 1 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00358 0.00605 0.01261 0.01295 0.02110 Eigenvalues --- 0.02231 0.02438 0.02646 0.03443 0.04042 Eigenvalues --- 0.04161 0.04732 0.04871 0.05055 0.05182 Eigenvalues --- 0.05279 0.05421 0.05728 0.06608 0.07050 Eigenvalues --- 0.07263 0.07842 0.07864 0.07948 0.08344 Eigenvalues --- 0.08659 0.08739 0.09319 0.10253 0.10407 Eigenvalues --- 0.11711 0.12178 0.12199 0.15659 0.15997 Eigenvalues --- 0.17243 0.18441 0.18875 0.20345 0.21951 Eigenvalues --- 0.25471 0.28492 0.28547 0.29590 0.31869 Eigenvalues --- 0.32464 0.32897 0.33061 0.33376 0.34032 Eigenvalues --- 0.34222 0.34932 0.34941 0.35276 0.35278 Eigenvalues --- 0.36398 0.36695 0.36864 0.39384 0.40503 Eigenvalues --- 0.41290 0.41942 0.51410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.47532160D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83641 0.19889 -0.05407 0.02578 -0.00700 Iteration 1 RMS(Cart)= 0.00027242 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52976 0.00003 0.00001 0.00006 0.00006 2.52982 R2 2.85572 -0.00004 -0.00001 -0.00008 -0.00009 2.85563 R3 2.05349 0.00000 0.00000 0.00000 0.00000 2.05350 R4 2.85574 -0.00005 -0.00002 -0.00009 -0.00011 2.85563 R5 2.05349 0.00000 0.00000 0.00000 0.00000 2.05350 R6 2.94261 0.00002 0.00001 0.00008 0.00009 2.94270 R7 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 R8 2.92738 0.00006 0.00031 0.00007 0.00038 2.92776 R9 2.94061 -0.00002 0.00002 -0.00010 -0.00009 2.94052 R10 2.06756 0.00001 0.00000 0.00003 0.00003 2.06759 R11 2.07385 0.00000 0.00000 0.00002 0.00001 2.07387 R12 2.94260 0.00002 0.00002 0.00008 0.00010 2.94270 R13 2.06756 0.00001 0.00000 0.00003 0.00003 2.06759 R14 2.07385 0.00000 0.00000 0.00002 0.00002 2.07387 R15 2.06721 0.00000 0.00000 0.00000 -0.00001 2.06720 R16 2.92816 -0.00009 -0.00039 -0.00004 -0.00043 2.92773 R17 2.07830 -0.00001 0.00000 -0.00005 -0.00005 2.07826 R18 2.07266 0.00000 0.00000 -0.00003 -0.00003 2.07263 R19 2.67100 0.00003 -0.00001 0.00012 0.00011 2.67111 R20 2.67100 0.00003 -0.00001 0.00012 0.00011 2.67111 R21 2.93584 0.00000 -0.00007 0.00002 -0.00005 2.93579 R22 2.07313 0.00000 0.00000 -0.00002 -0.00001 2.07311 R23 2.69303 0.00000 0.00002 0.00002 0.00004 2.69307 R24 2.07313 -0.00001 0.00000 -0.00002 -0.00002 2.07311 R25 2.69305 -0.00002 0.00000 0.00002 0.00002 2.69307 A1 1.99731 0.00001 0.00002 -0.00001 0.00002 1.99733 A2 2.16511 0.00000 -0.00001 0.00005 0.00004 2.16514 A3 2.12076 -0.00001 -0.00001 -0.00004 -0.00005 2.12071 A4 1.99737 -0.00001 -0.00003 -0.00002 -0.00004 1.99732 A5 2.16508 0.00001 0.00001 0.00005 0.00007 2.16515 A6 2.12074 0.00000 0.00001 -0.00004 -0.00002 2.12071 A7 1.88954 0.00001 -0.00004 0.00000 -0.00004 1.88950 A8 1.96482 0.00000 0.00000 0.00004 0.00004 1.96486 A9 1.89946 -0.00002 -0.00003 -0.00002 -0.00005 1.89941 A10 1.93871 -0.00001 0.00002 -0.00013 -0.00011 1.93860 A11 1.85145 0.00000 -0.00002 0.00005 0.00003 1.85148 A12 1.91594 0.00002 0.00007 0.00007 0.00013 1.91608 A13 1.90892 -0.00001 -0.00003 -0.00001 -0.00003 1.90889 A14 1.90638 0.00000 0.00001 -0.00001 -0.00001 1.90637 A15 1.91179 0.00001 -0.00001 0.00004 0.00003 1.91182 A16 1.93690 0.00001 0.00003 0.00002 0.00005 1.93695 A17 1.93460 -0.00001 -0.00001 -0.00002 -0.00003 1.93457 A18 1.86463 0.00000 0.00001 -0.00002 -0.00002 1.86462 A19 1.90888 0.00001 0.00001 0.00000 0.00001 1.90889 A20 1.93695 -0.00001 -0.00001 0.00002 0.00000 1.93695 A21 1.93457 0.00000 0.00002 -0.00002 0.00000 1.93457 A22 1.90641 0.00000 -0.00002 -0.00002 -0.00004 1.90637 A23 1.91177 0.00000 0.00000 0.00005 0.00005 1.91183 A24 1.86464 0.00000 0.00000 -0.00002 -0.00002 1.86462 A25 1.88954 -0.00001 -0.00004 0.00000 -0.00004 1.88950 A26 1.96484 0.00000 -0.00002 0.00004 0.00002 1.96486 A27 1.89934 0.00000 0.00007 0.00000 0.00007 1.89941 A28 1.93873 0.00000 0.00000 -0.00013 -0.00013 1.93860 A29 1.85137 0.00002 0.00005 0.00006 0.00011 1.85148 A30 1.91609 -0.00001 -0.00006 0.00005 -0.00002 1.91607 A31 1.92074 0.00001 0.00001 0.00016 0.00018 1.92092 A32 1.92910 -0.00001 0.00000 -0.00007 -0.00007 1.92903 A33 1.92909 0.00000 0.00000 -0.00006 -0.00006 1.92903 A34 1.89918 0.00001 -0.00003 0.00008 0.00005 1.89923 A35 1.89917 0.00001 -0.00002 0.00008 0.00006 1.89923 A36 1.88577 -0.00002 0.00003 -0.00019 -0.00016 1.88561 A37 1.91159 -0.00001 -0.00002 -0.00002 -0.00004 1.91154 A38 1.90855 0.00001 0.00004 0.00000 0.00004 1.90859 A39 1.98527 -0.00001 -0.00001 -0.00008 -0.00009 1.98519 A40 1.95460 0.00000 -0.00001 0.00013 0.00012 1.95472 A41 1.83129 0.00001 0.00002 -0.00003 -0.00001 1.83128 A42 1.87232 0.00000 -0.00001 0.00000 -0.00002 1.87230 A43 1.91151 0.00001 0.00005 -0.00001 0.00003 1.91155 A44 1.90861 -0.00001 -0.00002 -0.00001 -0.00002 1.90859 A45 1.98531 -0.00001 -0.00004 -0.00008 -0.00012 1.98519 A46 1.95458 0.00000 0.00001 0.00013 0.00014 1.95472 A47 1.83128 0.00000 0.00002 -0.00002 0.00000 1.83128 A48 1.87233 0.00001 -0.00002 0.00000 -0.00002 1.87230 A49 1.89823 0.00001 0.00001 -0.00005 -0.00003 1.89820 A50 1.89823 0.00000 0.00001 -0.00005 -0.00004 1.89820 D1 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00000 D2 -3.14004 0.00000 -0.00007 -0.00046 -0.00054 -3.14058 D3 3.13998 0.00002 0.00013 0.00047 0.00061 3.14058 D4 -0.00009 0.00001 0.00008 0.00001 0.00010 0.00000 D5 -1.00795 0.00000 0.00001 -0.00001 0.00000 -1.00796 D6 3.12517 0.00001 0.00004 0.00014 0.00018 3.12534 D7 0.99692 0.00002 0.00008 0.00006 0.00014 0.99706 D8 2.13524 -0.00001 -0.00015 -0.00047 -0.00062 2.13462 D9 -0.01483 0.00000 -0.00011 -0.00033 -0.00044 -0.01527 D10 -2.14308 0.00001 -0.00007 -0.00041 -0.00048 -2.14356 D11 1.00785 0.00000 0.00008 0.00002 0.00011 1.00796 D12 -3.12530 0.00000 0.00008 -0.00012 -0.00004 -3.12534 D13 -0.99717 0.00001 0.00014 -0.00002 0.00012 -0.99705 D14 -2.13522 0.00001 0.00013 0.00047 0.00060 -2.13462 D15 0.01482 0.00000 0.00013 0.00033 0.00046 0.01527 D16 2.14294 0.00002 0.00019 0.00042 0.00062 2.14356 D17 -0.95464 0.00000 -0.00010 -0.00003 -0.00013 -0.95477 D18 1.16831 0.00000 -0.00007 -0.00001 -0.00009 1.16822 D19 -3.07816 0.00000 -0.00007 -0.00002 -0.00009 -3.07825 D20 -3.12039 0.00000 -0.00009 0.00001 -0.00008 -3.12047 D21 -0.99744 0.00001 -0.00006 0.00003 -0.00004 -0.99748 D22 1.03927 0.00001 -0.00005 0.00002 -0.00004 1.03923 D23 1.08165 -0.00002 -0.00017 -0.00003 -0.00019 1.08146 D24 -3.07859 -0.00001 -0.00014 -0.00001 -0.00015 -3.07874 D25 -1.04187 -0.00001 -0.00013 -0.00002 -0.00015 -1.04203 D26 0.94634 0.00000 -0.00004 0.00003 -0.00001 0.94632 D27 3.09429 0.00000 -0.00005 0.00018 0.00013 3.09442 D28 -1.09636 0.00001 -0.00004 0.00013 0.00008 -1.09627 D29 -1.08327 0.00000 0.00003 0.00002 0.00005 -1.08323 D30 1.06467 0.00000 0.00003 0.00017 0.00019 1.06487 D31 -3.12597 0.00001 0.00003 0.00011 0.00014 -3.12582 D32 3.10388 0.00000 -0.00002 0.00011 0.00009 3.10397 D33 -1.03136 0.00000 -0.00002 0.00026 0.00024 -1.03112 D34 1.06119 0.00001 -0.00002 0.00021 0.00019 1.06138 D35 -0.00007 -0.00001 0.00006 0.00001 0.00007 0.00000 D36 2.10441 0.00000 0.00003 0.00000 0.00003 2.10444 D37 -2.10972 -0.00001 0.00003 -0.00003 0.00000 -2.10972 D38 -2.10450 0.00000 0.00005 0.00001 0.00006 -2.10443 D39 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D40 2.06904 0.00000 0.00002 -0.00003 -0.00001 2.06903 D41 2.10965 0.00000 0.00002 0.00004 0.00007 2.10972 D42 -2.06906 0.00000 0.00000 0.00003 0.00003 -2.06903 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95478 0.00000 -0.00003 0.00001 -0.00002 0.95476 D45 3.12057 0.00000 -0.00008 -0.00004 -0.00011 3.12046 D46 -1.08133 -0.00001 -0.00012 -0.00002 -0.00014 -1.08147 D47 -1.16822 0.00000 -0.00001 0.00000 -0.00001 -1.16822 D48 0.99757 0.00000 -0.00005 -0.00004 -0.00010 0.99747 D49 3.07886 -0.00001 -0.00010 -0.00003 -0.00013 3.07873 D50 3.07824 0.00000 0.00000 0.00001 0.00001 3.07825 D51 -1.03916 0.00000 -0.00004 -0.00003 -0.00008 -1.03923 D52 1.04213 -0.00001 -0.00009 -0.00001 -0.00011 1.04202 D53 -0.94628 0.00000 0.00000 -0.00004 -0.00004 -0.94632 D54 -3.09420 -0.00001 -0.00003 -0.00019 -0.00022 -3.09442 D55 1.09637 0.00000 0.00003 -0.00013 -0.00009 1.09627 D56 1.08322 0.00000 0.00002 -0.00001 0.00001 1.08323 D57 -1.06469 -0.00001 -0.00001 -0.00016 -0.00017 -1.06486 D58 3.12588 0.00000 0.00005 -0.00010 -0.00005 3.12583 D59 -3.10387 0.00000 0.00001 -0.00011 -0.00010 -3.10397 D60 1.03140 -0.00001 -0.00002 -0.00026 -0.00028 1.03112 D61 -1.06122 0.00000 0.00005 -0.00020 -0.00015 -1.06137 D62 1.73894 -0.00002 0.00023 -0.00100 -0.00077 1.73817 D63 -2.43321 0.00000 0.00023 -0.00079 -0.00056 -2.43376 D64 -0.37385 0.00001 0.00021 -0.00076 -0.00055 -0.37440 D65 -1.73893 0.00002 -0.00024 0.00100 0.00077 -1.73817 D66 2.43321 0.00000 -0.00024 0.00079 0.00055 2.43376 D67 0.37385 -0.00001 -0.00021 0.00076 0.00054 0.37440 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12045 0.00000 0.00002 0.00007 0.00009 2.12054 D70 -2.13735 0.00001 0.00001 0.00012 0.00013 -2.13722 D71 -2.12044 0.00000 -0.00003 -0.00007 -0.00010 -2.12054 D72 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D73 2.02540 0.00001 -0.00002 0.00004 0.00003 2.02543 D74 2.13735 -0.00001 -0.00001 -0.00012 -0.00013 2.13722 D75 -2.02539 -0.00001 0.00000 -0.00005 -0.00004 -2.02543 D76 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D77 1.86493 -0.00001 0.00011 -0.00056 -0.00045 1.86448 D78 -0.22390 0.00000 0.00013 -0.00047 -0.00034 -0.22424 D79 -2.30534 0.00000 0.00015 -0.00060 -0.00046 -2.30580 D80 -1.86485 -0.00001 -0.00018 0.00055 0.00037 -1.86448 D81 0.22389 0.00000 -0.00012 0.00047 0.00035 0.22424 D82 2.30531 0.00001 -0.00012 0.00061 0.00049 2.30580 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001803 0.001800 NO RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-9.349011D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642158 0.669330 1.469545 2 6 0 0.642179 -0.669394 1.469515 3 6 0 0.754852 -1.294536 0.098374 4 6 0 2.064436 -0.777992 -0.567263 5 6 0 2.064412 0.778065 -0.567228 6 6 0 0.754813 1.294540 0.098434 7 1 0 0.567515 1.277806 2.366776 8 1 0 0.567552 -1.277914 2.366717 9 1 0 0.735603 -2.387756 0.132333 10 1 0 2.926226 -1.169716 -0.018654 11 1 0 2.926190 1.169790 -0.018602 12 1 0 0.735535 2.387758 0.132445 13 1 0 2.134811 -1.168443 -1.590482 14 1 0 2.134775 1.168565 -1.590430 15 6 0 -2.322819 -0.000031 0.243292 16 6 0 -0.408363 -0.776762 -0.784336 17 6 0 -0.408378 0.776792 -0.784295 18 1 0 -2.232447 -0.000058 1.339339 19 1 0 -0.307406 -1.187645 -1.796507 20 1 0 -0.307428 1.187731 -1.796444 21 1 0 -3.380496 -0.000034 -0.046988 22 8 0 -1.699449 1.143800 -0.305358 23 8 0 -1.699427 -1.143822 -0.305417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338724 0.000000 3 C 2.397828 1.511133 0.000000 4 C 2.875100 2.486578 1.557209 0.000000 5 C 2.486578 2.875100 2.540403 1.556056 0.000000 6 C 1.511134 2.397830 2.589076 2.540404 1.557210 7 H 1.086664 2.145283 3.434776 3.882739 3.331489 8 H 2.145284 1.086664 2.276123 3.331489 3.882740 9 H 3.338059 2.179347 1.093916 2.201493 3.503931 10 H 3.288433 2.771613 2.178105 1.094121 2.199433 11 H 2.771614 3.288433 3.286532 2.199432 1.094121 12 H 2.179346 3.338060 3.682502 3.503932 2.201492 13 H 3.869004 3.441014 2.184588 1.097444 2.200204 14 H 3.441015 3.869004 3.289850 2.200205 1.097444 15 C 3.277626 3.277634 3.341976 4.528822 4.528815 16 C 2.876588 2.488978 1.549302 2.482309 2.929033 17 C 2.488970 2.876592 2.534286 2.929038 2.482299 18 H 2.954385 2.954392 3.484196 4.764820 4.764815 19 H 3.875194 3.440523 2.174947 2.702682 3.316724 20 H 3.440514 3.875197 3.298548 3.316729 2.702669 21 H 4.350824 4.350832 4.335663 5.524780 5.524772 22 O 2.976328 3.452691 3.483113 4.234231 3.790645 23 O 3.452684 2.976337 2.491836 3.790654 4.234226 6 7 8 9 10 6 C 0.000000 7 H 2.276123 0.000000 8 H 3.434778 2.555720 0.000000 9 H 3.682502 4.296200 2.500493 0.000000 10 H 3.286534 4.152609 3.356344 2.511025 0.000000 11 H 2.178104 3.356344 4.152610 4.180619 2.339505 12 H 1.093916 2.500491 4.296200 4.775513 4.180619 13 H 3.289851 4.909220 4.257665 2.532310 1.759824 14 H 2.184588 4.257665 4.909222 4.192017 2.926504 15 C 3.341963 3.807372 3.807383 3.881686 5.384167 16 C 2.534276 3.886270 3.336570 2.178127 3.443859 17 C 1.549286 3.336559 3.886275 3.487586 3.936328 18 H 3.484186 3.244741 3.244752 3.995908 5.461149 19 H 3.298538 4.916997 4.255131 2.499711 3.690184 20 H 2.174931 4.255118 4.917001 4.194305 4.378882 21 H 4.335649 4.800616 4.800628 4.761895 6.414336 22 O 2.491821 3.506762 4.259575 4.311953 5.179906 23 O 3.483102 4.259568 3.506775 2.769182 4.634605 11 12 13 14 15 11 H 0.000000 12 H 2.511022 0.000000 13 H 2.926503 4.192018 0.000000 14 H 1.759824 2.532312 2.337008 0.000000 15 C 5.384158 3.881668 4.959676 4.959667 0.000000 16 C 3.936325 3.487575 2.696483 3.301762 2.307482 17 C 3.443846 2.178109 3.301771 2.696473 2.307482 18 H 5.461143 3.995894 5.387199 5.387193 1.099766 19 H 4.378879 4.194292 2.450967 3.399771 3.103723 20 H 3.690166 2.499689 3.399781 2.450952 3.103724 21 H 6.414326 4.761875 5.845184 5.845173 1.096788 22 O 4.634592 2.769160 4.658280 4.043921 1.413491 23 O 5.179902 4.311938 4.043931 4.658271 1.413491 16 17 18 19 20 16 C 0.000000 17 C 1.553554 0.000000 18 H 2.905262 2.905261 0.000000 19 H 1.097045 2.212189 3.866481 0.000000 20 H 2.212190 1.097045 3.866481 2.375376 0.000000 21 H 3.159203 3.159203 1.799978 3.730298 3.730299 22 O 2.363236 1.425111 2.073048 3.097894 2.040341 23 O 1.425111 2.363236 2.073048 2.040342 3.097896 21 22 23 21 H 0.000000 22 O 2.049641 0.000000 23 O 2.049642 2.287622 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632060 0.669353 1.479935 2 6 0 0.632070 -0.669371 1.479930 3 6 0 0.731420 -1.294540 0.107772 4 6 0 2.034484 -0.778019 -0.570557 5 6 0 2.034473 0.778037 -0.570553 6 6 0 0.731403 1.294537 0.107783 7 1 0 0.566136 1.277847 2.377836 8 1 0 0.566151 -1.277873 2.377826 9 1 0 0.712493 -2.387759 0.141937 10 1 0 2.901556 -1.169740 -0.030334 11 1 0 2.901540 1.169765 -0.030327 12 1 0 0.712465 2.387755 0.141959 13 1 0 2.094919 -1.168491 -1.594404 14 1 0 2.094902 1.168517 -1.594396 15 6 0 -2.344688 -0.000006 0.282538 16 6 0 -0.440306 -0.776773 -0.763613 17 6 0 -0.440308 0.776781 -0.763602 18 1 0 -2.243679 -0.000013 1.377656 19 1 0 -0.349183 -1.187676 -1.776709 20 1 0 -0.349185 1.187700 -1.776691 21 1 0 -3.405134 -0.000005 0.002540 22 8 0 -1.726665 1.143810 -0.272160 23 8 0 -1.726662 -1.143812 -0.272175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407698 1.1622690 1.0592231 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 674.9053760324 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 0.000015 -0.000038 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709662 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002985 0.000002526 -0.000016777 2 6 0.000002365 -0.000002391 -0.000017578 3 6 -0.000019612 0.000007511 0.000010728 4 6 0.000009851 0.000008212 -0.000002198 5 6 0.000010724 -0.000008135 -0.000001620 6 6 -0.000015331 -0.000005339 0.000013927 7 1 0.000001399 -0.000000394 0.000001001 8 1 0.000001509 0.000000486 0.000001001 9 1 0.000000061 -0.000000642 0.000001267 10 1 -0.000003212 -0.000001436 0.000000821 11 1 -0.000003179 0.000001557 0.000000765 12 1 0.000000631 0.000000964 0.000001705 13 1 -0.000000140 -0.000001516 0.000001827 14 1 -0.000000219 0.000001461 0.000001821 15 6 0.000000917 0.000000073 0.000002790 16 6 -0.000003930 -0.000023290 0.000014895 17 6 -0.000007322 0.000020748 0.000011837 18 1 0.000002129 -0.000000010 -0.000006271 19 1 -0.000000401 0.000000710 -0.000001170 20 1 -0.000000791 -0.000001052 -0.000001702 21 1 0.000004340 -0.000000018 -0.000009014 22 8 0.000008091 -0.000004014 -0.000003932 23 8 0.000009135 0.000003990 -0.000004123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023290 RMS 0.000007431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016597 RMS 0.000003570 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -9.10D-08 DEPred=-9.35D-08 R= 9.73D-01 Trust test= 9.73D-01 RLast= 2.69D-03 DXMaxT set to 7.11D-01 ITU= 0 0 1 1 1 1 1 1 1 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00427 0.00605 0.01250 0.01295 0.02110 Eigenvalues --- 0.02227 0.02555 0.02646 0.03443 0.04040 Eigenvalues --- 0.04052 0.04732 0.04871 0.05055 0.05182 Eigenvalues --- 0.05275 0.05421 0.05772 0.06522 0.07050 Eigenvalues --- 0.07371 0.07843 0.07864 0.08072 0.08363 Eigenvalues --- 0.08659 0.08725 0.09164 0.10231 0.10415 Eigenvalues --- 0.11709 0.12180 0.12186 0.15615 0.15997 Eigenvalues --- 0.17242 0.18514 0.19101 0.20436 0.22168 Eigenvalues --- 0.25439 0.28404 0.28498 0.29869 0.32137 Eigenvalues --- 0.32464 0.32883 0.33061 0.33353 0.34000 Eigenvalues --- 0.34130 0.34934 0.34944 0.35273 0.35278 Eigenvalues --- 0.36397 0.36667 0.36866 0.38983 0.40503 Eigenvalues --- 0.40791 0.41336 0.50821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.91293 0.08628 0.01390 -0.02818 0.01507 Iteration 1 RMS(Cart)= 0.00010423 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52982 0.00000 0.00000 -0.00001 -0.00001 2.52981 R2 2.85563 -0.00002 0.00000 -0.00004 -0.00004 2.85559 R3 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R4 2.85563 -0.00002 0.00000 -0.00004 -0.00004 2.85559 R5 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R6 2.94270 0.00001 -0.00001 0.00004 0.00003 2.94273 R7 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R8 2.92776 -0.00001 -0.00003 -0.00005 -0.00008 2.92768 R9 2.94052 0.00000 0.00001 -0.00001 0.00000 2.94052 R10 2.06759 0.00000 0.00000 -0.00001 -0.00001 2.06758 R11 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R12 2.94270 0.00001 -0.00001 0.00004 0.00003 2.94273 R13 2.06759 0.00000 0.00000 -0.00001 -0.00001 2.06758 R14 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R15 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 R16 2.92773 -0.00001 -0.00003 -0.00003 -0.00006 2.92767 R17 2.07826 -0.00001 0.00000 -0.00001 -0.00002 2.07824 R18 2.07263 0.00000 0.00000 -0.00001 0.00000 2.07263 R19 2.67111 -0.00001 0.00000 -0.00001 -0.00001 2.67110 R20 2.67111 0.00000 0.00000 -0.00001 -0.00001 2.67110 R21 2.93579 0.00001 -0.00001 0.00003 0.00002 2.93581 R22 2.07311 0.00000 0.00000 0.00000 0.00000 2.07312 R23 2.69307 -0.00001 -0.00001 -0.00003 -0.00004 2.69303 R24 2.07311 0.00000 0.00000 0.00000 0.00000 2.07312 R25 2.69307 -0.00001 -0.00001 -0.00003 -0.00004 2.69303 A1 1.99733 0.00000 0.00000 0.00001 0.00001 1.99733 A2 2.16514 0.00000 0.00001 -0.00001 0.00000 2.16514 A3 2.12071 0.00000 -0.00001 0.00000 0.00000 2.12071 A4 1.99732 0.00000 0.00000 0.00001 0.00001 1.99733 A5 2.16515 0.00000 0.00001 -0.00001 0.00000 2.16514 A6 2.12071 0.00000 -0.00001 0.00000 0.00000 2.12071 A7 1.88950 0.00000 0.00000 -0.00004 -0.00004 1.88946 A8 1.96486 0.00000 -0.00001 -0.00001 -0.00002 1.96484 A9 1.89941 0.00000 -0.00001 0.00004 0.00003 1.89944 A10 1.93860 0.00000 -0.00001 0.00000 -0.00001 1.93859 A11 1.85148 0.00000 0.00001 -0.00001 0.00000 1.85148 A12 1.91608 0.00000 0.00002 0.00001 0.00003 1.91611 A13 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A14 1.90637 0.00000 -0.00001 -0.00002 -0.00003 1.90634 A15 1.91182 0.00000 0.00000 0.00000 0.00000 1.91182 A16 1.93695 0.00000 0.00001 0.00001 0.00002 1.93697 A17 1.93457 0.00000 0.00000 0.00001 0.00001 1.93458 A18 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A19 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A20 1.93695 0.00000 0.00001 0.00001 0.00002 1.93697 A21 1.93457 0.00000 0.00000 0.00001 0.00001 1.93458 A22 1.90637 0.00000 -0.00001 -0.00002 -0.00003 1.90634 A23 1.91183 0.00000 0.00000 0.00000 0.00000 1.91182 A24 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A25 1.88950 0.00000 0.00000 -0.00004 -0.00004 1.88946 A26 1.96486 0.00000 -0.00001 -0.00001 -0.00002 1.96484 A27 1.89941 0.00000 -0.00001 0.00004 0.00003 1.89944 A28 1.93860 0.00000 -0.00001 0.00000 -0.00001 1.93859 A29 1.85148 0.00000 0.00001 -0.00001 0.00000 1.85148 A30 1.91607 0.00000 0.00002 0.00001 0.00004 1.91611 A31 1.92092 0.00001 0.00001 0.00005 0.00006 1.92098 A32 1.92903 0.00000 -0.00001 -0.00002 -0.00002 1.92900 A33 1.92903 0.00000 -0.00001 -0.00002 -0.00002 1.92900 A34 1.89923 0.00000 -0.00001 -0.00001 -0.00003 1.89920 A35 1.89923 0.00000 -0.00001 -0.00001 -0.00003 1.89920 A36 1.88561 0.00001 0.00004 0.00000 0.00004 1.88566 A37 1.91154 0.00000 0.00000 0.00000 0.00000 1.91155 A38 1.90859 0.00000 0.00001 -0.00001 0.00000 1.90859 A39 1.98519 0.00000 -0.00004 0.00005 0.00002 1.98520 A40 1.95472 0.00000 -0.00001 -0.00002 -0.00003 1.95469 A41 1.83128 0.00000 0.00002 -0.00001 0.00001 1.83129 A42 1.87230 0.00000 0.00002 -0.00002 0.00000 1.87230 A43 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A44 1.90859 0.00000 0.00001 -0.00001 0.00000 1.90859 A45 1.98519 0.00000 -0.00004 0.00006 0.00002 1.98520 A46 1.95472 0.00000 -0.00001 -0.00002 -0.00003 1.95469 A47 1.83128 0.00000 0.00002 -0.00001 0.00001 1.83129 A48 1.87230 0.00000 0.00002 -0.00002 0.00000 1.87230 A49 1.89820 0.00000 0.00004 -0.00002 0.00002 1.89822 A50 1.89820 0.00000 0.00004 -0.00002 0.00002 1.89822 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14058 0.00000 0.00000 -0.00008 -0.00008 -3.14067 D3 3.14058 0.00000 0.00000 0.00008 0.00008 3.14067 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00796 0.00000 0.00000 -0.00003 -0.00003 -1.00799 D6 3.12534 0.00000 0.00002 0.00000 0.00002 3.12536 D7 0.99706 0.00000 0.00000 -0.00004 -0.00004 0.99702 D8 2.13462 0.00000 0.00000 -0.00011 -0.00011 2.13450 D9 -0.01527 0.00000 0.00002 -0.00008 -0.00006 -0.01533 D10 -2.14356 0.00000 0.00000 -0.00012 -0.00012 -2.14367 D11 1.00796 0.00000 0.00000 0.00003 0.00003 1.00799 D12 -3.12534 0.00000 -0.00002 0.00000 -0.00002 -3.12536 D13 -0.99705 0.00000 0.00000 0.00003 0.00003 -0.99702 D14 -2.13462 0.00000 0.00000 0.00011 0.00011 -2.13450 D15 0.01527 0.00000 -0.00002 0.00008 0.00006 0.01533 D16 2.14356 0.00000 0.00000 0.00012 0.00011 2.14368 D17 -0.95477 0.00000 0.00000 -0.00002 -0.00002 -0.95478 D18 1.16822 0.00000 0.00000 -0.00002 -0.00002 1.16821 D19 -3.07825 0.00000 -0.00001 -0.00003 -0.00003 -3.07828 D20 -3.12047 0.00000 0.00002 0.00002 0.00004 -3.12043 D21 -0.99748 0.00000 0.00002 0.00002 0.00004 -0.99744 D22 1.03923 0.00000 0.00002 0.00001 0.00003 1.03926 D23 1.08146 0.00000 -0.00001 0.00001 0.00000 1.08146 D24 -3.07874 0.00000 -0.00001 0.00001 0.00000 -3.07874 D25 -1.04203 0.00000 -0.00001 0.00000 -0.00001 -1.04204 D26 0.94632 0.00000 0.00001 -0.00004 -0.00003 0.94629 D27 3.09442 0.00000 0.00000 -0.00007 -0.00007 3.09435 D28 -1.09627 0.00000 0.00001 -0.00006 -0.00006 -1.09633 D29 -1.08323 0.00000 0.00001 -0.00001 0.00000 -1.08323 D30 1.06487 0.00000 0.00001 -0.00004 -0.00004 1.06483 D31 -3.12582 0.00000 0.00001 -0.00004 -0.00003 -3.12585 D32 3.10397 0.00000 0.00000 -0.00001 -0.00001 3.10396 D33 -1.03112 0.00000 0.00000 -0.00004 -0.00005 -1.03117 D34 1.06138 0.00000 0.00000 -0.00004 -0.00004 1.06134 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10444 0.00000 -0.00001 -0.00002 -0.00003 2.10441 D37 -2.10972 0.00000 0.00000 0.00000 0.00000 -2.10972 D38 -2.10443 0.00000 0.00001 0.00002 0.00003 -2.10441 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06903 0.00000 0.00001 0.00002 0.00002 2.06906 D41 2.10972 0.00000 0.00000 0.00000 0.00000 2.10972 D42 -2.06903 0.00000 -0.00001 -0.00002 -0.00002 -2.06906 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95476 0.00000 0.00000 0.00002 0.00002 0.95478 D45 3.12046 0.00000 -0.00002 -0.00002 -0.00004 3.12042 D46 -1.08147 0.00000 0.00001 -0.00001 0.00001 -1.08146 D47 -1.16822 0.00000 0.00000 0.00002 0.00002 -1.16821 D48 0.99747 0.00000 -0.00002 -0.00002 -0.00004 0.99743 D49 3.07873 0.00000 0.00001 -0.00001 0.00000 3.07873 D50 3.07825 0.00000 0.00001 0.00003 0.00003 3.07828 D51 -1.03923 0.00000 -0.00002 -0.00001 -0.00003 -1.03926 D52 1.04202 0.00000 0.00001 0.00000 0.00002 1.04204 D53 -0.94632 0.00000 0.00000 0.00004 0.00003 -0.94629 D54 -3.09442 0.00000 0.00000 0.00007 0.00007 -3.09435 D55 1.09627 0.00000 -0.00001 0.00006 0.00006 1.09633 D56 1.08323 0.00000 -0.00001 0.00001 0.00000 1.08323 D57 -1.06486 0.00000 -0.00001 0.00004 0.00004 -1.06483 D58 3.12583 0.00000 -0.00001 0.00004 0.00003 3.12585 D59 -3.10397 0.00000 0.00000 0.00001 0.00001 -3.10396 D60 1.03112 0.00000 0.00000 0.00004 0.00005 1.03117 D61 -1.06137 0.00000 0.00000 0.00004 0.00004 -1.06133 D62 1.73817 0.00000 0.00035 -0.00012 0.00023 1.73840 D63 -2.43376 0.00000 0.00035 -0.00007 0.00027 -2.43349 D64 -0.37440 0.00000 0.00034 -0.00010 0.00025 -0.37415 D65 -1.73817 0.00000 -0.00035 0.00012 -0.00023 -1.73840 D66 2.43376 0.00000 -0.00035 0.00007 -0.00027 2.43349 D67 0.37440 0.00000 -0.00034 0.00010 -0.00025 0.37415 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12054 0.00000 0.00001 -0.00002 -0.00001 2.12052 D70 -2.13722 0.00000 0.00003 -0.00006 -0.00003 -2.13725 D71 -2.12054 0.00000 -0.00001 0.00002 0.00002 -2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02543 0.00000 0.00003 -0.00004 -0.00001 2.02541 D74 2.13722 0.00000 -0.00003 0.00006 0.00003 2.13725 D75 -2.02543 0.00000 -0.00003 0.00004 0.00001 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86448 0.00000 0.00020 -0.00003 0.00017 1.86465 D78 -0.22424 0.00000 0.00021 -0.00005 0.00015 -0.22409 D79 -2.30580 0.00000 0.00020 -0.00002 0.00018 -2.30561 D80 -1.86448 0.00000 -0.00020 0.00003 -0.00017 -1.86465 D81 0.22424 0.00000 -0.00021 0.00005 -0.00015 0.22409 D82 2.30580 0.00000 -0.00020 0.00002 -0.00018 2.30562 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-6.518856D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5572 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5561 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0974 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5572 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0974 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0998 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5536 -DE/DX = 0.0 ! ! R22 R(16,19) 1.097 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4251 -DE/DX = 0.0 ! ! R24 R(17,20) 1.097 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4251 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4384 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0536 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.508 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4383 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0537 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.508 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2603 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5785 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.8281 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.0737 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0818 -DE/DX = 0.0 ! ! A12 A(9,3,16) 109.7831 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3713 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2269 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.5395 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9791 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.8428 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.8348 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3714 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.979 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.8428 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2268 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.5395 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.8348 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2603 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5784 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.8284 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.0736 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.082 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.7828 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0605 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5252 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5252 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8178 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8178 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0376 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5233 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.3541 -DE/DX = 0.0 ! ! A39 A(3,16,23) 113.7429 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9972 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9246 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2752 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5235 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.354 -DE/DX = 0.0 ! ! A45 A(6,17,22) 113.7428 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9972 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9246 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2751 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7586 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7586 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9421 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9422 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7517 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.0689 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 57.1271 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 122.3045 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.8749 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -122.8168 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.7519 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.0686 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -57.1265 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.3045 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.875 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 122.8171 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.704 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.9342 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -176.371 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.7895 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.1513 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 59.5435 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.9631 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -176.3987 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) -59.7039 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 54.2203 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 177.2969 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -62.8118 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -62.0643 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 61.0123 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -179.0965 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 177.8444 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -59.0789 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 60.8123 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.5753 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -120.8779 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.5752 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 118.5469 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 120.8779 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -118.5469 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7037 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.7891 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -61.9637 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.9343 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.1511 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 176.3982 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 176.3709 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -59.5437 -DE/DX = 0.0 ! ! D52 D(14,5,6,17) 59.7034 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -54.2203 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -177.2971 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 62.8119 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 62.0645 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -61.0122 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 179.0967 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -177.8444 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 59.0789 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -60.8122 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5897 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4444 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4516 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5898 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4443 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4515 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 121.4978 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -122.4537 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -121.4979 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.0484 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 122.4536 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.0486 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0001 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 106.8269 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.8479 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1124 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -106.827 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.8481 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 132.1126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642158 0.669330 1.469545 2 6 0 0.642179 -0.669394 1.469515 3 6 0 0.754852 -1.294536 0.098374 4 6 0 2.064436 -0.777992 -0.567263 5 6 0 2.064412 0.778065 -0.567228 6 6 0 0.754813 1.294540 0.098434 7 1 0 0.567515 1.277806 2.366776 8 1 0 0.567552 -1.277914 2.366717 9 1 0 0.735603 -2.387756 0.132333 10 1 0 2.926226 -1.169716 -0.018654 11 1 0 2.926190 1.169790 -0.018602 12 1 0 0.735535 2.387758 0.132445 13 1 0 2.134811 -1.168443 -1.590482 14 1 0 2.134775 1.168565 -1.590430 15 6 0 -2.322819 -0.000031 0.243292 16 6 0 -0.408363 -0.776762 -0.784336 17 6 0 -0.408378 0.776792 -0.784295 18 1 0 -2.232447 -0.000058 1.339339 19 1 0 -0.307406 -1.187645 -1.796507 20 1 0 -0.307428 1.187731 -1.796444 21 1 0 -3.380496 -0.000034 -0.046988 22 8 0 -1.699449 1.143800 -0.305358 23 8 0 -1.699427 -1.143822 -0.305417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338724 0.000000 3 C 2.397828 1.511133 0.000000 4 C 2.875100 2.486578 1.557209 0.000000 5 C 2.486578 2.875100 2.540403 1.556056 0.000000 6 C 1.511134 2.397830 2.589076 2.540404 1.557210 7 H 1.086664 2.145283 3.434776 3.882739 3.331489 8 H 2.145284 1.086664 2.276123 3.331489 3.882740 9 H 3.338059 2.179347 1.093916 2.201493 3.503931 10 H 3.288433 2.771613 2.178105 1.094121 2.199433 11 H 2.771614 3.288433 3.286532 2.199432 1.094121 12 H 2.179346 3.338060 3.682502 3.503932 2.201492 13 H 3.869004 3.441014 2.184588 1.097444 2.200204 14 H 3.441015 3.869004 3.289850 2.200205 1.097444 15 C 3.277626 3.277634 3.341976 4.528822 4.528815 16 C 2.876588 2.488978 1.549302 2.482309 2.929033 17 C 2.488970 2.876592 2.534286 2.929038 2.482299 18 H 2.954385 2.954392 3.484196 4.764820 4.764815 19 H 3.875194 3.440523 2.174947 2.702682 3.316724 20 H 3.440514 3.875197 3.298548 3.316729 2.702669 21 H 4.350824 4.350832 4.335663 5.524780 5.524772 22 O 2.976328 3.452691 3.483113 4.234231 3.790645 23 O 3.452684 2.976337 2.491836 3.790654 4.234226 6 7 8 9 10 6 C 0.000000 7 H 2.276123 0.000000 8 H 3.434778 2.555720 0.000000 9 H 3.682502 4.296200 2.500493 0.000000 10 H 3.286534 4.152609 3.356344 2.511025 0.000000 11 H 2.178104 3.356344 4.152610 4.180619 2.339505 12 H 1.093916 2.500491 4.296200 4.775513 4.180619 13 H 3.289851 4.909220 4.257665 2.532310 1.759824 14 H 2.184588 4.257665 4.909222 4.192017 2.926504 15 C 3.341963 3.807372 3.807383 3.881686 5.384167 16 C 2.534276 3.886270 3.336570 2.178127 3.443859 17 C 1.549286 3.336559 3.886275 3.487586 3.936328 18 H 3.484186 3.244741 3.244752 3.995908 5.461149 19 H 3.298538 4.916997 4.255131 2.499711 3.690184 20 H 2.174931 4.255118 4.917001 4.194305 4.378882 21 H 4.335649 4.800616 4.800628 4.761895 6.414336 22 O 2.491821 3.506762 4.259575 4.311953 5.179906 23 O 3.483102 4.259568 3.506775 2.769182 4.634605 11 12 13 14 15 11 H 0.000000 12 H 2.511022 0.000000 13 H 2.926503 4.192018 0.000000 14 H 1.759824 2.532312 2.337008 0.000000 15 C 5.384158 3.881668 4.959676 4.959667 0.000000 16 C 3.936325 3.487575 2.696483 3.301762 2.307482 17 C 3.443846 2.178109 3.301771 2.696473 2.307482 18 H 5.461143 3.995894 5.387199 5.387193 1.099766 19 H 4.378879 4.194292 2.450967 3.399771 3.103723 20 H 3.690166 2.499689 3.399781 2.450952 3.103724 21 H 6.414326 4.761875 5.845184 5.845173 1.096788 22 O 4.634592 2.769160 4.658280 4.043921 1.413491 23 O 5.179902 4.311938 4.043931 4.658271 1.413491 16 17 18 19 20 16 C 0.000000 17 C 1.553554 0.000000 18 H 2.905262 2.905261 0.000000 19 H 1.097045 2.212189 3.866481 0.000000 20 H 2.212190 1.097045 3.866481 2.375376 0.000000 21 H 3.159203 3.159203 1.799978 3.730298 3.730299 22 O 2.363236 1.425111 2.073048 3.097894 2.040341 23 O 1.425111 2.363236 2.073048 2.040342 3.097896 21 22 23 21 H 0.000000 22 O 2.049641 0.000000 23 O 2.049642 2.287622 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632060 0.669353 1.479935 2 6 0 0.632070 -0.669371 1.479930 3 6 0 0.731420 -1.294540 0.107772 4 6 0 2.034484 -0.778019 -0.570557 5 6 0 2.034473 0.778037 -0.570553 6 6 0 0.731403 1.294537 0.107783 7 1 0 0.566136 1.277847 2.377836 8 1 0 0.566151 -1.277873 2.377826 9 1 0 0.712493 -2.387759 0.141937 10 1 0 2.901556 -1.169740 -0.030334 11 1 0 2.901540 1.169765 -0.030327 12 1 0 0.712465 2.387755 0.141959 13 1 0 2.094919 -1.168491 -1.594404 14 1 0 2.094902 1.168517 -1.594396 15 6 0 -2.344688 -0.000006 0.282538 16 6 0 -0.440306 -0.776773 -0.763613 17 6 0 -0.440308 0.776781 -0.763602 18 1 0 -2.243679 -0.000013 1.377656 19 1 0 -0.349183 -1.187676 -1.776709 20 1 0 -0.349185 1.187700 -1.776691 21 1 0 -3.405134 -0.000005 0.002540 22 8 0 -1.726665 1.143810 -0.272160 23 8 0 -1.726662 -1.143812 -0.272175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407698 1.1622690 1.0592231 ********************************************************************** 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 -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23755 Alpha occ. eigenvalues -- -10.19233 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07898 -0.98860 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74211 -0.63940 -0.61385 -0.59425 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42542 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39242 -0.38053 -0.37713 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32555 -0.30905 -0.30235 -0.26192 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09736 0.11677 0.12681 Alpha virt. eigenvalues -- 0.13942 0.14528 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22468 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25688 0.28438 0.31687 0.34494 0.41228 Alpha virt. eigenvalues -- 0.41457 0.48268 0.50701 0.52714 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55995 0.56466 0.58143 0.59636 Alpha virt. eigenvalues -- 0.60765 0.61676 0.63712 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70831 0.73028 0.75259 Alpha virt. eigenvalues -- 0.79421 0.80297 0.81772 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85424 0.85600 0.85728 0.87662 Alpha virt. eigenvalues -- 0.88860 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94840 0.96236 0.96403 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07003 1.10728 1.10841 1.14719 1.17862 Alpha virt. eigenvalues -- 1.19556 1.21595 1.27202 1.28477 1.30085 Alpha virt. eigenvalues -- 1.38525 1.39305 1.47970 1.49595 1.50327 Alpha virt. eigenvalues -- 1.56650 1.61876 1.63612 1.68137 1.70706 Alpha virt. eigenvalues -- 1.70780 1.71251 1.74657 1.74992 1.76173 Alpha virt. eigenvalues -- 1.79890 1.83456 1.85152 1.86529 1.87802 Alpha virt. eigenvalues -- 1.92828 1.95747 1.95933 1.99935 2.01314 Alpha virt. eigenvalues -- 2.02659 2.04312 2.04568 2.05987 2.11050 Alpha virt. eigenvalues -- 2.11798 2.13722 2.21860 2.22233 2.24538 Alpha virt. eigenvalues -- 2.25089 2.28197 2.28511 2.31064 2.36416 Alpha virt. eigenvalues -- 2.41740 2.42062 2.44676 2.45426 2.48374 Alpha virt. eigenvalues -- 2.49434 2.54687 2.58988 2.63040 2.66727 Alpha virt. eigenvalues -- 2.67458 2.69679 2.69991 2.70294 2.74318 Alpha virt. eigenvalues -- 2.81975 2.84354 2.87857 2.88833 2.93721 Alpha virt. eigenvalues -- 2.97032 3.14589 4.02867 4.18227 4.20390 Alpha virt. eigenvalues -- 4.27529 4.29376 4.41843 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72380 4.98116 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23755 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 0.00091 0.00002 0.00294 7 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 8 3PY -0.00002 -0.00005 0.00012 -0.00039 -0.00207 9 3PZ -0.00002 -0.00019 -0.00044 -0.00041 -0.00108 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 14 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00007 16 2 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 18 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 19 2PY -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 20 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 21 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 22 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 23 3PY -0.00002 0.00005 -0.00012 0.00040 -0.00207 24 3PZ 0.00001 -0.00019 -0.00044 -0.00042 0.00107 25 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 26 4YY 0.00003 0.00000 -0.00004 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0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00077 0.00000 0.00000 0.00000 177 2PX -0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00636 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00000 -0.00601 0.00000 -0.00003 -0.00031 181 3PX -0.00156 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02523 0.00000 -0.00010 0.00008 183 3PZ 0.00000 0.00000 0.00038 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00008 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00070 172 4XY 0.00000 0.00149 173 4XZ 0.00000 0.00000 0.00051 174 4YZ 0.00000 0.00000 0.00000 0.00133 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07571 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04133 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04166 181 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00055 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49751 177 2PX 0.00000 0.59353 178 2PY 0.00000 0.00000 0.66304 179 2PZ 0.00000 0.00000 0.00000 0.77398 180 3S 0.45674 0.00000 0.00000 0.00000 0.77606 181 3PX 0.00000 0.17781 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21461 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.26394 0.00000 184 4XX -0.00028 0.00000 0.00000 0.00000 -0.00132 185 4YY -0.00473 0.00000 0.00000 0.00000 -0.01322 186 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00727 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.22228 182 3PY 0.00000 0.27956 183 3PZ 0.00000 0.00000 0.36462 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00070 187 4XY 0.00000 0.00149 188 4XZ 0.00000 0.00000 0.00051 189 4YZ 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57245 4 2PY 0.76837 5 2PZ 0.71948 6 3S 0.52505 7 3PX 0.42256 8 3PY 0.19648 9 3PZ 0.20272 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00778 13 4XY 0.00574 14 4XZ 0.00253 15 4YZ 0.01428 16 2 C 1S 1.99210 17 2S 0.70555 18 2PX 0.57245 19 2PY 0.76837 20 2PZ 0.71948 21 3S 0.52505 22 3PX 0.42256 23 3PY 0.19648 24 3PZ 0.20272 25 4XX -0.02404 26 4YY 0.00293 27 4ZZ 0.00778 28 4XY 0.00574 29 4XZ 0.00253 30 4YZ 0.01428 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68372 34 2PY 0.72318 35 2PZ 0.69254 36 3S 0.58888 37 3PX 0.23183 38 3PY 0.29443 39 3PZ 0.23493 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99223 47 2S 0.68010 48 2PX 0.69712 49 2PY 0.68296 50 2PZ 0.71300 51 3S 0.59657 52 3PX 0.29639 53 3PY 0.27494 54 3PZ 0.31779 55 4XX 0.00155 56 4YY -0.00243 57 4ZZ 0.00533 58 4XY 0.00710 59 4XZ 0.00687 60 4YZ 0.00696 61 5 C 1S 1.99223 62 2S 0.68010 63 2PX 0.69712 64 2PY 0.68296 65 2PZ 0.71300 66 3S 0.59657 67 3PX 0.29639 68 3PY 0.27494 69 3PZ 0.31778 70 4XX 0.00155 71 4YY -0.00243 72 4ZZ 0.00533 73 4XY 0.00710 74 4XZ 0.00687 75 4YZ 0.00696 76 6 C 1S 1.99291 77 2S 0.68140 78 2PX 0.68372 79 2PY 0.72318 80 2PZ 0.69254 81 3S 0.58887 82 3PX 0.23183 83 3PY 0.29443 84 3PZ 0.23492 85 4XX -0.00571 86 4YY 0.01097 87 4ZZ -0.00379 88 4XY 0.00546 89 4XZ 0.01077 90 4YZ 0.00647 91 7 H 1S 0.53062 92 2S 0.33829 93 8 H 1S 0.53062 94 2S 0.33829 95 9 H 1S 0.53454 96 2S 0.33359 97 10 H 1S 0.53092 98 2S 0.32220 99 11 H 1S 0.53092 100 2S 0.32220 101 12 H 1S 0.53454 102 2S 0.33359 103 13 H 1S 0.53121 104 2S 0.33293 105 14 H 1S 0.53121 106 2S 0.33293 107 15 C 1S 1.99195 108 2S 0.70944 109 2PX 0.71836 110 2PY 0.53875 111 2PZ 0.73219 112 3S 0.44128 113 3PX 0.23047 114 3PY 0.10517 115 3PZ 0.24309 116 4XX 0.01303 117 4YY 0.00461 118 4ZZ 0.01384 119 4XY 0.01905 120 4XZ 0.00722 121 4YZ 0.02011 122 16 C 1S 1.99261 123 2S 0.69757 124 2PX 0.60431 125 2PY 0.70771 126 2PZ 0.71348 127 3S 0.48197 128 3PX 0.13260 129 3PY 0.23483 130 3PZ 0.25931 131 4XX 0.00636 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01077 135 4XZ 0.01509 136 4YZ 0.00783 137 17 C 1S 1.99261 138 2S 0.69757 139 2PX 0.60431 140 2PY 0.70771 141 2PZ 0.71348 142 3S 0.48196 143 3PX 0.13260 144 3PY 0.23483 145 3PZ 0.25931 146 4XX 0.00636 147 4YY -0.00086 148 4ZZ 0.00668 149 4XY 0.01077 150 4XZ 0.01509 151 4YZ 0.00783 152 18 H 1S 0.54248 153 2S 0.33110 154 19 H 1S 0.53916 155 2S 0.32742 156 20 H 1S 0.53916 157 2S 0.32742 158 21 H 1S 0.54208 159 2S 0.31914 160 22 O 1S 1.99232 161 2S 0.89335 162 2PX 0.87743 163 2PY 0.96182 164 2PZ 1.07861 165 3S 1.01988 166 3PX 0.47569 167 3PY 0.56537 168 3PZ 0.63511 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01087 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00528 175 23 O 1S 1.99232 176 2S 0.89335 177 2PX 0.87743 178 2PY 0.96182 179 2PZ 1.07861 180 3S 1.01988 181 3PX 0.47569 182 3PY 0.56538 183 3PZ 0.63511 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01087 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941694 0.664735 -0.045468 -0.030761 -0.029878 0.360490 2 C 0.664735 4.941692 0.360490 -0.029878 -0.030761 -0.045468 3 C -0.045468 0.360490 5.082347 0.327563 -0.043916 0.008009 4 C -0.030761 -0.029878 0.327563 5.111676 0.351529 -0.043916 5 C -0.029878 -0.030761 -0.043916 0.351529 5.111678 0.327563 6 C 0.360490 -0.045468 0.008009 -0.043916 0.327563 5.082347 7 H 0.367825 -0.047094 0.005445 -0.000116 0.003025 -0.042703 8 H -0.047093 0.367825 -0.042704 0.003025 -0.000116 0.005445 9 H 0.006231 -0.036682 0.369224 -0.036565 0.005288 0.000148 10 H 0.002200 -0.004543 -0.025570 0.367225 -0.030266 0.001518 11 H -0.004543 0.002200 0.001518 -0.030266 0.367225 -0.025570 12 H -0.036682 0.006231 0.000148 0.005288 -0.036565 0.369224 13 H 0.000968 0.005205 -0.036323 0.360619 -0.032474 0.001132 14 H 0.005205 0.000968 0.001132 -0.032474 0.360619 -0.036323 15 C 0.001173 0.001173 0.000409 -0.000047 -0.000047 0.000409 16 C -0.028432 -0.026693 0.343239 -0.033791 -0.016253 -0.048106 17 C -0.026693 -0.028432 -0.048106 -0.016253 -0.033792 0.343240 18 H 0.001422 0.001422 0.002647 -0.000086 -0.000086 0.002647 19 H 0.000872 0.005960 -0.064674 0.000161 0.000491 0.002840 20 H 0.005960 0.000872 0.002840 0.000491 0.000161 -0.064675 21 H 0.000368 0.000367 -0.000444 0.000014 0.000014 -0.000444 22 O 0.005344 -0.000937 0.000024 0.000215 0.002811 -0.049857 23 O -0.000937 0.005344 -0.049855 0.002811 0.000215 0.000024 7 8 9 10 11 12 1 C 0.367825 -0.047093 0.006231 0.002200 -0.004543 -0.036682 2 C -0.047094 0.367825 -0.036682 -0.004543 0.002200 0.006231 3 C 0.005445 -0.042704 0.369224 -0.025570 0.001518 0.000148 4 C -0.000116 0.003025 -0.036565 0.367225 -0.030266 0.005288 5 C 0.003025 -0.000116 0.005288 -0.030266 0.367225 -0.036565 6 C -0.042703 0.005445 0.000148 0.001518 -0.025570 0.369224 7 H 0.592191 -0.006756 -0.000137 -0.000009 0.000506 -0.005659 8 H -0.006756 0.592190 -0.005659 0.000506 -0.000009 -0.000137 9 H -0.000137 -0.005659 0.606809 -0.002561 -0.000133 0.000001 10 H -0.000009 0.000506 -0.002561 0.583375 -0.009860 -0.000133 11 H 0.000506 -0.000009 -0.000133 -0.009860 0.583374 -0.002562 12 H -0.005659 -0.000137 0.000001 -0.000133 -0.002562 0.606810 13 H 0.000018 -0.000170 -0.001859 -0.036781 0.004278 -0.000157 14 H -0.000170 0.000018 -0.000157 0.004278 -0.036781 -0.001859 15 C -0.000082 -0.000082 -0.000365 0.000002 0.000002 -0.000365 16 C 0.000063 0.002308 -0.037269 0.003784 0.000220 0.005482 17 C 0.002308 0.000063 0.005481 0.000220 0.003784 -0.037270 18 H 0.000313 0.000313 0.000090 0.000001 0.000001 0.000090 19 H 0.000019 -0.000173 -0.003933 -0.000230 0.000020 -0.000193 20 H -0.000174 0.000019 -0.000193 0.000020 -0.000230 -0.003933 21 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 22 O 0.000133 -0.000027 -0.000065 0.000001 -0.000061 0.000431 23 O -0.000027 0.000133 0.000431 -0.000061 0.000001 -0.000065 13 14 15 16 17 18 1 C 0.000968 0.005205 0.001173 -0.028432 -0.026693 0.001422 2 C 0.005205 0.000968 0.001173 -0.026693 -0.028432 0.001422 3 C -0.036323 0.001132 0.000409 0.343239 -0.048106 0.002647 4 C 0.360619 -0.032474 -0.000047 -0.033791 -0.016253 -0.000086 5 C -0.032474 0.360619 -0.000047 -0.016253 -0.033792 -0.000086 6 C 0.001132 -0.036323 0.000409 -0.048106 0.343240 0.002647 7 H 0.000018 -0.000170 -0.000082 0.000063 0.002308 0.000313 8 H -0.000170 0.000018 -0.000082 0.002308 0.000063 0.000313 9 H -0.001859 -0.000157 -0.000365 -0.037269 0.005481 0.000090 10 H -0.036781 0.004278 0.000002 0.003784 0.000220 0.000001 11 H 0.004278 -0.036781 0.000002 0.000220 0.003784 0.000001 12 H -0.000157 -0.001859 -0.000365 0.005482 -0.037270 0.000090 13 H 0.605975 -0.008682 -0.000008 -0.005205 0.001436 -0.000003 14 H -0.008682 0.605975 -0.000008 0.001436 -0.005205 -0.000003 15 C -0.000008 -0.000008 4.639500 -0.059573 -0.059573 0.358841 16 C -0.005205 0.001436 -0.059573 4.892618 0.331142 0.001239 17 C 0.001436 -0.005205 -0.059573 0.331142 4.892615 0.001239 18 H -0.000003 -0.000003 0.358841 0.001239 0.001239 0.673714 19 H 0.006534 -0.000441 0.006306 0.365725 -0.034817 -0.000527 20 H -0.000441 0.006534 0.006306 -0.034817 0.365726 -0.000527 21 H 0.000000 0.000000 0.364972 0.003248 0.003248 -0.069907 22 O 0.000001 0.000069 0.264806 -0.036356 0.246261 -0.049630 23 O 0.000069 0.000001 0.264806 0.246261 -0.036355 -0.049630 19 20 21 22 23 1 C 0.000872 0.005960 0.000368 0.005344 -0.000937 2 C 0.005960 0.000872 0.000367 -0.000937 0.005344 3 C -0.064674 0.002840 -0.000444 0.000024 -0.049855 4 C 0.000161 0.000491 0.000014 0.000215 0.002811 5 C 0.000491 0.000161 0.000014 0.002811 0.000215 6 C 0.002840 -0.064675 -0.000444 -0.049857 0.000024 7 H 0.000019 -0.000174 -0.000003 0.000133 -0.000027 8 H -0.000173 0.000019 -0.000003 -0.000027 0.000133 9 H -0.003933 -0.000193 -0.000004 -0.000065 0.000431 10 H -0.000230 0.000020 0.000000 0.000001 -0.000061 11 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 12 H -0.000193 -0.003933 -0.000004 0.000431 -0.000065 13 H 0.006534 -0.000441 0.000000 0.000001 0.000069 14 H -0.000441 0.006534 0.000000 0.000069 0.000001 15 C 0.006306 0.006306 0.364972 0.264806 0.264806 16 C 0.365725 -0.034817 0.003248 -0.036356 0.246261 17 C -0.034817 0.365726 0.003248 0.246261 -0.036355 18 H -0.000527 -0.000527 -0.069907 -0.049630 -0.049630 19 H 0.627295 -0.005574 0.000260 0.002297 -0.041636 20 H -0.005574 0.627296 0.000260 -0.041636 0.002297 21 H 0.000260 0.000260 0.627442 -0.034082 -0.034082 22 O 0.002297 -0.041636 -0.034082 8.247664 -0.048663 23 O -0.041636 0.002297 -0.034082 -0.048663 8.247663 Mulliken charges: 1 1 C -0.114000 2 C -0.113998 3 C -0.147976 4 C -0.276465 5 C -0.276465 6 C -0.147974 7 H 0.131083 8 H 0.131083 9 H 0.131877 10 H 0.146885 11 H 0.146885 12 H 0.131877 13 H 0.135867 14 H 0.135867 15 C 0.211444 16 C 0.129731 17 C 0.129731 18 H 0.126421 19 H 0.133418 20 H 0.133418 21 H 0.138777 22 O -0.508744 23 O -0.508743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017083 2 C 0.017085 3 C -0.016099 4 C 0.006288 5 C 0.006287 6 C -0.016097 15 C 0.476643 16 C 0.263149 17 C 0.263149 22 O -0.508744 23 O -0.508743 Electronic spatial extent (au): = 1343.1157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6761 Y= 0.0000 Z= 0.0873 Tot= 1.6783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8813 YY= -66.7226 ZZ= -62.1816 XY= 0.0000 XZ= -1.9484 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9528 YY= -1.7941 ZZ= 2.7469 XY= 0.0000 XZ= -1.9484 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3663 YYY= 0.0000 ZZZ= -1.2855 XYY= 6.8167 XXY= -0.0001 XXZ= 3.2826 XZZ= -5.0457 YZZ= 0.0000 YYZ= 1.6169 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7473 YYYY= -445.5887 ZZZZ= -349.6595 XXXY= 0.0002 XXXZ= -5.4123 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= 2.3132 ZZZY= 0.0001 XXYY= -250.0592 XXZZ= -222.8250 YYZZ= -128.5647 XXYZ= -0.0001 YYXZ= 0.8272 ZZXY= -0.0001 N-N= 6.749053760324D+02 E-N=-2.515051181953D+03 KE= 4.960198265479D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147997 29.025982 2 O -19.147993 29.025870 3 O -10.270329 15.888441 4 O -10.237733 15.886679 5 O -10.237547 15.894772 6 O -10.192326 15.894562 7 O -10.192299 15.885562 8 O -10.188888 15.882878 9 O -10.188708 15.889438 10 O -10.182194 15.875088 11 O -10.181343 15.888673 12 O -1.078981 2.271053 13 O -0.988603 2.734650 14 O -0.863267 1.364132 15 O -0.751963 1.611640 16 O -0.750889 1.498659 17 O -0.742106 1.487892 18 O -0.639402 1.697295 19 O -0.613846 1.655332 20 O -0.594248 1.496188 21 O -0.592825 1.385394 22 O -0.528681 1.004303 23 O -0.499167 1.573283 24 O -0.497082 1.188427 25 O -0.482780 1.454977 26 O -0.463443 1.149614 27 O -0.438169 1.470982 28 O -0.425422 1.185453 29 O -0.410130 1.248002 30 O -0.400066 1.349240 31 O -0.392425 1.552854 32 O -0.380531 1.272476 33 O -0.377135 1.418292 34 O -0.348733 1.567525 35 O -0.344950 1.573734 36 O -0.325552 2.237749 37 O -0.309047 1.459814 38 O -0.302350 1.579788 39 O -0.261916 1.611688 40 O -0.257652 2.138168 41 O -0.232192 1.733364 42 V 0.017480 1.384863 43 V 0.076167 0.907102 44 V 0.097356 1.289712 45 V 0.116765 0.925702 46 V 0.126811 1.647627 47 V 0.139419 1.037265 48 V 0.145279 1.227232 49 V 0.145502 1.325875 50 V 0.161936 1.279543 51 V 0.163581 1.436772 52 V 0.165178 1.462890 53 V 0.184121 1.230962 54 V 0.185453 1.244193 55 V 0.195120 1.330651 56 V 0.206792 1.719016 57 V 0.211619 1.643317 58 V 0.224683 1.678225 59 V 0.228386 1.345040 60 V 0.238387 2.263859 61 V 0.239817 1.342364 62 V 0.256876 1.672088 63 V 0.284380 1.908994 64 V 0.316866 2.133911 65 V 0.344944 1.940838 66 V 0.412279 2.093346 67 V 0.414567 2.297572 68 V 0.482676 1.591819 69 V 0.507013 2.120422 70 V 0.527145 1.955598 71 V 0.535601 1.883944 72 V 0.540820 2.627112 73 V 0.559946 2.118379 74 V 0.564660 2.335506 75 V 0.581430 1.864811 76 V 0.596361 2.428443 77 V 0.607650 2.275505 78 V 0.616762 2.488646 79 V 0.637123 2.072650 80 V 0.638983 2.727347 81 V 0.655240 2.555915 82 V 0.686241 2.595819 83 V 0.686545 2.258285 84 V 0.708311 2.306649 85 V 0.730279 2.110530 86 V 0.752585 2.250218 87 V 0.794206 2.417598 88 V 0.802966 2.483112 89 V 0.817723 2.355981 90 V 0.825673 2.815825 91 V 0.838855 2.570327 92 V 0.841870 2.706087 93 V 0.854244 2.520729 94 V 0.856004 2.397988 95 V 0.857281 2.699792 96 V 0.876619 2.743640 97 V 0.888604 2.396606 98 V 0.889519 2.818870 99 V 0.899347 2.612439 100 V 0.919008 2.545541 101 V 0.931554 2.696985 102 V 0.948399 2.792826 103 V 0.962360 2.762705 104 V 0.964032 2.503838 105 V 0.977214 2.597667 106 V 1.008662 2.595951 107 V 1.070033 2.655170 108 V 1.107284 2.603963 109 V 1.108410 2.750400 110 V 1.147189 2.600338 111 V 1.178616 2.470471 112 V 1.195557 2.769969 113 V 1.215946 2.252847 114 V 1.272021 2.385713 115 V 1.284774 2.421355 116 V 1.300850 2.671059 117 V 1.385246 2.960418 118 V 1.393053 2.854356 119 V 1.479700 2.625856 120 V 1.495951 2.645287 121 V 1.503274 2.698825 122 V 1.566499 2.836100 123 V 1.618757 2.806163 124 V 1.636121 2.820384 125 V 1.681366 2.894337 126 V 1.707061 3.007456 127 V 1.707801 2.952935 128 V 1.712508 3.023244 129 V 1.746566 3.099246 130 V 1.749919 3.004499 131 V 1.761728 3.038184 132 V 1.798905 3.075259 133 V 1.834563 3.160291 134 V 1.851515 3.052904 135 V 1.865290 3.147673 136 V 1.878018 3.566785 137 V 1.928278 3.416722 138 V 1.957471 3.268112 139 V 1.959328 3.422246 140 V 1.999349 3.446684 141 V 2.013138 3.953191 142 V 2.026590 3.614484 143 V 2.043120 3.411173 144 V 2.045675 3.627771 145 V 2.059866 3.704420 146 V 2.110499 3.472658 147 V 2.117979 3.452137 148 V 2.137223 3.626201 149 V 2.218596 3.816750 150 V 2.222325 3.630768 151 V 2.245377 3.724099 152 V 2.250887 3.949364 153 V 2.281975 3.636123 154 V 2.285113 3.655393 155 V 2.310640 3.675930 156 V 2.364156 3.797202 157 V 2.417400 3.755033 158 V 2.420618 3.907026 159 V 2.446755 3.920731 160 V 2.454263 3.866031 161 V 2.483738 3.935928 162 V 2.494340 3.967399 163 V 2.546869 4.033952 164 V 2.589885 4.107098 165 V 2.630398 4.335051 166 V 2.667274 4.166528 167 V 2.674576 4.225322 168 V 2.696795 4.184029 169 V 2.699912 4.172504 170 V 2.702938 4.205327 171 V 2.743184 4.380247 172 V 2.819751 4.336384 173 V 2.843544 4.520584 174 V 2.878568 4.677281 175 V 2.888332 4.567202 176 V 2.937209 4.677323 177 V 2.970318 4.504381 178 V 3.145887 5.105333 179 V 4.028667 10.807916 180 V 4.182272 10.211188 181 V 4.203896 10.679366 182 V 4.275292 10.184704 183 V 4.293760 10.399059 184 V 4.418426 10.691508 185 V 4.422064 10.511314 186 V 4.564730 10.565218 187 V 4.570091 10.684292 188 V 4.723801 11.154726 189 V 4.981155 11.892809 Total kinetic energy from orbitals= 4.960198265479D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C9H12O2|EO1013|15- Dec-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.64215 83416,0.6693299389,1.4695451492|C,0.6421794971,-0.6693938888,1.4695148 864|C,0.7548519683,-1.2945359167,0.0983742607|C,2.0644361646,-0.777991 6423,-0.56726251|C,2.0644115929,0.7780646543,-0.567227996|C,0.75481287 8,1.2945404784,0.0984339565|H,0.5675145065,1.2778059811,2.3667757621|H ,0.5675519048,-1.2779139902,2.3667170214|H,0.7356031149,-2.3877555306, 0.1323325538|H,2.9262259887,-1.1697157175,-0.0186541767|H,2.9261897415 ,1.1697896466,-0.0186020684|H,0.7355346903,2.387757735,0.1324452985|H, 2.13481149,-1.1684431659,-1.5904818275|H,2.1347752166,1.1685648624,-1. 5904295528|C,-2.3228190291,-0.0000309121,0.2432918979|C,-0.4083628312, -0.776762324,-0.7843361338|C,-0.4083781471,0.7767917262,-0.7842948889| H,-2.2324467678,-0.0000582441,1.3393389751|H,-0.3074055707,-1.18764495 86,-1.7965073558|H,-0.3074275497,1.187730853,-1.7964436279|H,-3.380496 1132,-0.0000338407,-0.0469879716|O,-1.6994493816,1.1438002813,-0.30535 82636|O,-1.6994267254,-1.1438215955,-0.3054170285||Version=EM64W-G09Re vD.01|State=1-A|HF=-500.5857097|RMSD=4.601e-009|RMSF=7.431e-006|Dipole =0.6590527,0.0000064,0.0407624|Quadrupole=-0.6799877,-1.3339002,2.0138 879,0.000029,-1.4749898,-0.0001113|PG=C01 [X(C9H12O2)]||@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 33 minutes 13.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 15:50:44 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6421583416,0.6693299389,1.4695451492 C,0,0.6421794971,-0.6693938888,1.4695148864 C,0,0.7548519683,-1.2945359167,0.0983742607 C,0,2.0644361646,-0.7779916423,-0.56726251 C,0,2.0644115929,0.7780646543,-0.567227996 C,0,0.754812878,1.2945404784,0.0984339565 H,0,0.5675145065,1.2778059811,2.3667757621 H,0,0.5675519048,-1.2779139902,2.3667170214 H,0,0.7356031149,-2.3877555306,0.1323325538 H,0,2.9262259887,-1.1697157175,-0.0186541767 H,0,2.9261897415,1.1697896466,-0.0186020684 H,0,0.7355346903,2.387757735,0.1324452985 H,0,2.13481149,-1.1684431659,-1.5904818275 H,0,2.1347752166,1.1685648624,-1.5904295528 C,0,-2.3228190291,-0.0000309121,0.2432918979 C,0,-0.4083628312,-0.776762324,-0.7843361338 C,0,-0.4083781471,0.7767917262,-0.7842948889 H,0,-2.2324467678,-0.0000582441,1.3393389751 H,0,-0.3074055707,-1.1876449586,-1.7965073558 H,0,-0.3074275497,1.187730853,-1.7964436279 H,0,-3.3804961132,-0.0000338407,-0.0469879716 O,0,-1.6994493816,1.1438002813,-0.3053582636 O,0,-1.6994267254,-1.1438215955,-0.3054170285 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5111 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5111 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0867 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5572 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5561 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0974 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5572 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0974 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0998 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5536 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.097 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4251 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.097 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4251 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4384 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.0536 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.508 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4383 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.0537 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.508 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.2603 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.5785 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.8281 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.0737 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 106.0818 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 109.7831 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.3713 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.2269 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.5395 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9791 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.8428 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 106.8348 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3714 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.979 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.8428 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.2268 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.5395 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 106.8348 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.2603 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.5784 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 108.8284 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.0736 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 106.082 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 109.7828 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0605 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.5252 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.5252 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.8178 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.8178 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0376 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.5233 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.3541 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 113.7429 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9972 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9246 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2752 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 109.5235 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 109.354 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 113.7428 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9972 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9246 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.2751 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7586 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.7586 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9421 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9422 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.7517 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.0689 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 57.1271 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 122.3045 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.8749 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -122.8168 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.7519 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.0686 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -57.1265 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.3045 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.875 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 122.8171 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.704 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.9342 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -176.371 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.7895 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -57.1513 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 59.5435 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 61.9631 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -176.3987 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) -59.7039 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 54.2203 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 177.2969 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -62.8118 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -62.0643 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 61.0123 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -179.0965 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 177.8444 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -59.0789 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 60.8123 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.5753 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -120.8779 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.5752 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 118.5469 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 120.8779 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -118.5469 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7037 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.7891 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -61.9637 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.9343 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 57.1511 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 176.3982 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 176.3709 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -59.5437 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,17) 59.7034 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -54.2203 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -177.2971 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 62.8119 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 62.0645 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -61.0122 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 179.0967 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -177.8444 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 59.0789 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) -60.8122 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 99.5897 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -139.4444 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -21.4516 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -99.5898 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 139.4443 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 21.4515 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 121.4978 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -122.4537 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -121.4979 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 116.0484 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 122.4536 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -116.0486 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 106.8269 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -12.8479 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -132.1124 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -106.827 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 12.8481 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 132.1126 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642158 0.669330 1.469545 2 6 0 0.642179 -0.669394 1.469515 3 6 0 0.754852 -1.294536 0.098374 4 6 0 2.064436 -0.777992 -0.567263 5 6 0 2.064412 0.778065 -0.567228 6 6 0 0.754813 1.294540 0.098434 7 1 0 0.567515 1.277806 2.366776 8 1 0 0.567552 -1.277914 2.366717 9 1 0 0.735603 -2.387756 0.132333 10 1 0 2.926226 -1.169716 -0.018654 11 1 0 2.926190 1.169790 -0.018602 12 1 0 0.735535 2.387758 0.132445 13 1 0 2.134811 -1.168443 -1.590482 14 1 0 2.134775 1.168565 -1.590430 15 6 0 -2.322819 -0.000031 0.243292 16 6 0 -0.408363 -0.776762 -0.784336 17 6 0 -0.408378 0.776792 -0.784295 18 1 0 -2.232447 -0.000058 1.339339 19 1 0 -0.307406 -1.187645 -1.796507 20 1 0 -0.307428 1.187731 -1.796444 21 1 0 -3.380496 -0.000034 -0.046988 22 8 0 -1.699449 1.143800 -0.305358 23 8 0 -1.699427 -1.143822 -0.305417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338724 0.000000 3 C 2.397828 1.511133 0.000000 4 C 2.875100 2.486578 1.557209 0.000000 5 C 2.486578 2.875100 2.540403 1.556056 0.000000 6 C 1.511134 2.397830 2.589076 2.540404 1.557210 7 H 1.086664 2.145283 3.434776 3.882739 3.331489 8 H 2.145284 1.086664 2.276123 3.331489 3.882740 9 H 3.338059 2.179347 1.093916 2.201493 3.503931 10 H 3.288433 2.771613 2.178105 1.094121 2.199433 11 H 2.771614 3.288433 3.286532 2.199432 1.094121 12 H 2.179346 3.338060 3.682502 3.503932 2.201492 13 H 3.869004 3.441014 2.184588 1.097444 2.200204 14 H 3.441015 3.869004 3.289850 2.200205 1.097444 15 C 3.277626 3.277634 3.341976 4.528822 4.528815 16 C 2.876588 2.488978 1.549302 2.482309 2.929033 17 C 2.488970 2.876592 2.534286 2.929038 2.482299 18 H 2.954385 2.954392 3.484196 4.764820 4.764815 19 H 3.875194 3.440523 2.174947 2.702682 3.316724 20 H 3.440514 3.875197 3.298548 3.316729 2.702669 21 H 4.350824 4.350832 4.335663 5.524780 5.524772 22 O 2.976328 3.452691 3.483113 4.234231 3.790645 23 O 3.452684 2.976337 2.491836 3.790654 4.234226 6 7 8 9 10 6 C 0.000000 7 H 2.276123 0.000000 8 H 3.434778 2.555720 0.000000 9 H 3.682502 4.296200 2.500493 0.000000 10 H 3.286534 4.152609 3.356344 2.511025 0.000000 11 H 2.178104 3.356344 4.152610 4.180619 2.339505 12 H 1.093916 2.500491 4.296200 4.775513 4.180619 13 H 3.289851 4.909220 4.257665 2.532310 1.759824 14 H 2.184588 4.257665 4.909222 4.192017 2.926504 15 C 3.341963 3.807372 3.807383 3.881686 5.384167 16 C 2.534276 3.886270 3.336570 2.178127 3.443859 17 C 1.549286 3.336559 3.886275 3.487586 3.936328 18 H 3.484186 3.244741 3.244752 3.995908 5.461149 19 H 3.298538 4.916997 4.255131 2.499711 3.690184 20 H 2.174931 4.255118 4.917001 4.194305 4.378882 21 H 4.335649 4.800616 4.800628 4.761895 6.414336 22 O 2.491821 3.506762 4.259575 4.311953 5.179906 23 O 3.483102 4.259568 3.506775 2.769182 4.634605 11 12 13 14 15 11 H 0.000000 12 H 2.511022 0.000000 13 H 2.926503 4.192018 0.000000 14 H 1.759824 2.532312 2.337008 0.000000 15 C 5.384158 3.881668 4.959676 4.959667 0.000000 16 C 3.936325 3.487575 2.696483 3.301762 2.307482 17 C 3.443846 2.178109 3.301771 2.696473 2.307482 18 H 5.461143 3.995894 5.387199 5.387193 1.099766 19 H 4.378879 4.194292 2.450967 3.399771 3.103723 20 H 3.690166 2.499689 3.399781 2.450952 3.103724 21 H 6.414326 4.761875 5.845184 5.845173 1.096788 22 O 4.634592 2.769160 4.658280 4.043921 1.413491 23 O 5.179902 4.311938 4.043931 4.658271 1.413491 16 17 18 19 20 16 C 0.000000 17 C 1.553554 0.000000 18 H 2.905262 2.905261 0.000000 19 H 1.097045 2.212189 3.866481 0.000000 20 H 2.212190 1.097045 3.866481 2.375376 0.000000 21 H 3.159203 3.159203 1.799978 3.730298 3.730299 22 O 2.363236 1.425111 2.073048 3.097894 2.040341 23 O 1.425111 2.363236 2.073048 2.040342 3.097896 21 22 23 21 H 0.000000 22 O 2.049641 0.000000 23 O 2.049642 2.287622 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632060 0.669353 1.479935 2 6 0 0.632070 -0.669371 1.479930 3 6 0 0.731420 -1.294540 0.107772 4 6 0 2.034484 -0.778019 -0.570557 5 6 0 2.034473 0.778037 -0.570553 6 6 0 0.731403 1.294537 0.107783 7 1 0 0.566136 1.277847 2.377836 8 1 0 0.566151 -1.277873 2.377826 9 1 0 0.712493 -2.387759 0.141937 10 1 0 2.901556 -1.169740 -0.030334 11 1 0 2.901540 1.169765 -0.030327 12 1 0 0.712465 2.387755 0.141959 13 1 0 2.094919 -1.168491 -1.594404 14 1 0 2.094902 1.168517 -1.594396 15 6 0 -2.344688 -0.000006 0.282538 16 6 0 -0.440306 -0.776773 -0.763613 17 6 0 -0.440308 0.776781 -0.763602 18 1 0 -2.243679 -0.000013 1.377656 19 1 0 -0.349183 -1.187676 -1.776709 20 1 0 -0.349185 1.187700 -1.776691 21 1 0 -3.405134 -0.000005 0.002540 22 8 0 -1.726665 1.143810 -0.272160 23 8 0 -1.726662 -1.143812 -0.272175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407698 1.1622690 1.0592231 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.194420148347 1.264894268360 2.796671506550 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.194420148347 1.264894268360 2.796671506550 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.194420148347 1.264894268360 2.796671506550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.194420148347 1.264894268360 2.796671506550 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.194438639045 -1.264927134394 2.796662369084 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.194438639045 -1.264927134394 2.796662369084 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.194438639045 -1.264927134394 2.796662369084 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.194438639045 -1.264927134394 2.796662369084 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382183116251 -2.446325561038 0.203659671212 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.382183116251 -2.446325561038 0.203659671212 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.382183116251 -2.446325561038 0.203659671212 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382183116251 -2.446325561038 0.203659671212 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.844617835944 -1.470243262150 -1.078197408363 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.844617835944 -1.470243262150 -1.078197408363 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.844617835944 -1.470243262150 -1.078197408363 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.844617835944 -1.470243262150 -1.078197408363 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.844596365726 1.470276986916 -1.078188038420 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.844596365726 1.470276986916 -1.078188038420 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.844596365726 1.470276986916 -1.078188038420 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.844596365726 1.470276986916 -1.078188038420 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.382150823618 2.446319764546 0.203679516191 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.382150823618 2.446319764546 0.203679516191 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.382150823618 2.446319764546 0.203679516191 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.382150823618 2.446319764546 0.203679516191 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.069841073355 2.414780864500 4.493459181432 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.069841073355 2.414780864500 4.493459181432 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.069870707635 -2.414829955292 4.493439965434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.069870707635 -2.414829955292 4.493439965434 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.346415698094 -4.512209702918 0.268221226495 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.346415698094 -4.512209702918 0.268221226495 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.483146831293 -2.210488494445 -0.057323541682 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.483146831293 -2.210488494445 -0.057323541682 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 5.483115870145 2.210535931691 -0.057309056753 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 5.483115870145 2.210535931691 -0.057309056753 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.346363131265 4.512202516249 0.268262745099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.346363131265 4.512202516249 0.268262745099 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.958822915816 -2.208127698845 -3.012987585580 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.958822915816 -2.208127698845 -3.012987585580 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.958791868983 2.208177446498 -3.012972695257 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.958791868983 2.208177446498 -3.012972695257 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.430819099961 -0.000011207817 0.533919503997 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.430819099961 -0.000011207817 0.533919503997 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.430819099961 -0.000011207817 0.533919503997 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.430819099961 -0.000011207817 0.533919503997 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.832057367022 -1.467888480162 -1.443020259750 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.832057367022 -1.467888480162 -1.443020259750 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.832057367022 -1.467888480162 -1.443020259750 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.832057367022 -1.467888480162 -1.443020259750 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.832061262965 1.467903208339 -1.442998250157 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.832061262965 1.467903208339 -1.442998250157 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.832061262965 1.467903208339 -1.442998250157 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.832061262965 1.467903208339 -1.442998250157 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.239939540812 -0.000024814491 2.603392665206 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.239939540812 -0.000024814491 2.603392665206 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.659861153121 -2.244382212034 -3.357493882779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.659861153121 -2.244382212034 -3.357493882779 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.659864378510 2.244427536121 -3.357459000467 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.659864378510 2.244427536121 -3.357459000467 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.434770587716 -0.000010293164 0.004800725555 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.434770587716 -0.000010293164 0.004800725555 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.262924710955 2.161486758382 -0.514308304900 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.262924710955 2.161486758382 -0.514308304900 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.262924710955 2.161486758382 -0.514308304900 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.262924710955 2.161486758382 -0.514308304900 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.262918742835 -2.161492085815 -0.514336996195 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.262918742835 -2.161492085815 -0.514336996195 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.262918742835 -2.161492085815 -0.514336996195 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.262918742835 -2.161492085815 -0.514336996195 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9053760324 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\irc_ts_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709662 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0092 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= 7.50D+01 3.70D+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= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.31D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.42D-13 8.49D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23755 Alpha occ. eigenvalues -- -10.19233 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07898 -0.98860 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74211 -0.63940 -0.61385 -0.59425 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42542 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39242 -0.38053 -0.37713 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32555 -0.30905 -0.30235 -0.26192 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09736 0.11677 0.12681 Alpha virt. eigenvalues -- 0.13942 0.14528 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22468 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25688 0.28438 0.31687 0.34494 0.41228 Alpha virt. eigenvalues -- 0.41457 0.48268 0.50701 0.52714 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55995 0.56466 0.58143 0.59636 Alpha virt. eigenvalues -- 0.60765 0.61676 0.63712 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70831 0.73028 0.75259 Alpha virt. eigenvalues -- 0.79421 0.80297 0.81772 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85424 0.85600 0.85728 0.87662 Alpha virt. eigenvalues -- 0.88860 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94840 0.96236 0.96403 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07003 1.10728 1.10841 1.14719 1.17862 Alpha virt. eigenvalues -- 1.19556 1.21595 1.27202 1.28477 1.30085 Alpha virt. eigenvalues -- 1.38525 1.39305 1.47970 1.49595 1.50327 Alpha virt. eigenvalues -- 1.56650 1.61876 1.63612 1.68137 1.70706 Alpha virt. eigenvalues -- 1.70780 1.71251 1.74657 1.74992 1.76173 Alpha virt. eigenvalues -- 1.79890 1.83456 1.85152 1.86529 1.87802 Alpha virt. eigenvalues -- 1.92828 1.95747 1.95933 1.99935 2.01314 Alpha virt. eigenvalues -- 2.02659 2.04312 2.04568 2.05987 2.11050 Alpha virt. eigenvalues -- 2.11798 2.13722 2.21860 2.22233 2.24538 Alpha virt. eigenvalues -- 2.25089 2.28197 2.28511 2.31064 2.36416 Alpha virt. eigenvalues -- 2.41740 2.42062 2.44676 2.45426 2.48374 Alpha virt. eigenvalues -- 2.49434 2.54687 2.58988 2.63040 2.66727 Alpha virt. eigenvalues -- 2.67458 2.69679 2.69991 2.70294 2.74318 Alpha virt. eigenvalues -- 2.81975 2.84354 2.87857 2.88833 2.93721 Alpha virt. eigenvalues -- 2.97032 3.14589 4.02867 4.18227 4.20390 Alpha virt. eigenvalues -- 4.27529 4.29376 4.41843 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72380 4.98116 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23755 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S -0.00001 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 0.00091 0.00002 0.00294 7 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 8 3PY -0.00002 -0.00005 0.00012 -0.00039 -0.00207 9 3PZ -0.00002 -0.00019 -0.00044 -0.00041 -0.00108 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00001 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 14 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00007 16 2 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 18 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 19 2PY -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 20 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 21 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 22 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 23 3PY -0.00002 0.00006 -0.00012 0.00040 -0.00207 24 3PZ 0.00000 -0.00019 -0.00044 -0.00042 0.00107 25 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 26 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 27 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 28 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 29 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 30 4YZ 0.00000 0.00001 0.00002 0.00003 0.00007 31 3 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00136 32 2S 0.00005 0.00005 0.00017 -0.00022 0.00041 33 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 34 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 35 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 36 3S 0.00011 -0.00001 -0.00110 0.00328 -0.00560 37 3PX 0.00019 0.00029 0.00020 -0.00183 0.00267 38 3PY -0.00005 -0.00016 -0.00067 0.00047 -0.00144 39 3PZ -0.00007 -0.00027 -0.00051 -0.00050 0.00020 40 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 41 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 42 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 43 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 44 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 47 2S 0.00012 0.00009 -0.00006 -0.00018 0.00024 48 2PX -0.00004 -0.00003 0.00001 0.00010 -0.00014 49 2PY -0.00001 0.00002 -0.00003 -0.00002 -0.00004 50 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 51 3S -0.00068 -0.00045 0.00016 0.00055 -0.00079 52 3PX 0.00046 0.00025 -0.00025 -0.00044 0.00097 53 3PY -0.00011 0.00007 0.00014 -0.00010 0.00025 54 3PZ 0.00013 0.00001 -0.00002 -0.00038 0.00078 55 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 56 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 57 4ZZ 0.00004 0.00005 -0.00001 -0.00006 0.00009 58 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 59 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 60 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 61 5 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00009 62 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 63 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 64 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00004 65 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 66 3S 0.00065 -0.00050 0.00016 0.00054 0.00079 67 3PX -0.00044 0.00028 -0.00025 -0.00044 -0.00097 68 3PY -0.00012 -0.00006 -0.00014 0.00009 0.00025 69 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 70 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 71 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 72 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 73 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 74 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 75 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 76 6 C 1S -0.00001 0.00001 0.00004 0.00137 0.00137 77 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 78 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 79 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 80 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 81 3S -0.00011 0.00000 -0.00110 0.00325 0.00561 82 3PX -0.00017 0.00030 0.00020 -0.00182 -0.00268 83 3PY -0.00004 0.00017 0.00067 -0.00046 -0.00144 84 3PZ 0.00005 -0.00027 -0.00051 -0.00050 -0.00020 85 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 86 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 87 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 88 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 89 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 90 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 91 7 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 92 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 93 8 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 94 2S 0.00002 0.00008 -0.00001 0.00026 -0.00057 95 9 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 96 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 97 10 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 98 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 99 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 100 2S 0.00014 -0.00007 0.00011 0.00041 0.00062 101 12 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 102 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 103 13 H 1S 0.00007 0.00004 -0.00003 -0.00005 0.00012 104 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 105 14 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 106 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 107 15 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 108 2S 0.00001 0.00040 0.04870 -0.00069 0.00000 109 2PX 0.00001 0.00019 0.00080 -0.00002 0.00000 110 2PY -0.00044 0.00002 0.00000 0.00000 -0.00016 111 2PZ -0.00001 -0.00021 -0.00058 -0.00010 0.00000 112 3S -0.00011 -0.00295 -0.01382 0.00293 0.00001 113 3PX -0.00002 -0.00061 -0.00077 0.00182 0.00000 114 3PY 0.00122 -0.00004 0.00000 0.00000 -0.00006 115 3PZ 0.00003 0.00072 -0.00013 -0.00027 0.00000 116 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 117 4YY 0.00001 0.00037 -0.00872 -0.00003 0.00000 118 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 119 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 121 4YZ 0.00015 -0.00001 0.00000 0.00000 -0.00004 122 16 C 1S 0.00001 -0.00001 -0.00018 0.70400 -0.70077 123 2S 0.00012 0.00017 -0.00039 0.03523 -0.03636 124 2PX -0.00027 -0.00019 -0.00001 -0.00042 0.00029 125 2PY -0.00010 -0.00010 -0.00016 0.00008 0.00005 126 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 127 3S -0.00161 -0.00114 0.00121 -0.01060 0.02513 128 3PX 0.00144 0.00069 -0.00080 -0.00035 0.00035 129 3PY 0.00031 0.00040 0.00052 0.00066 0.00479 130 3PZ -0.00047 -0.00005 0.00087 -0.00145 0.00404 131 4XX 0.00018 0.00010 0.00012 -0.00613 0.00581 132 4YY 0.00010 0.00000 -0.00007 -0.00644 0.00581 133 4ZZ 0.00004 0.00001 -0.00007 -0.00611 0.00572 134 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 135 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 136 4YZ -0.00002 -0.00004 0.00001 0.00010 0.00002 137 17 C 1S -0.00001 0.00000 -0.00018 0.70043 0.70435 138 2S -0.00010 0.00018 -0.00039 0.03504 0.03654 139 2PX 0.00025 -0.00021 -0.00001 -0.00041 -0.00029 140 2PY -0.00009 0.00010 0.00016 -0.00008 0.00005 141 2PZ -0.00010 0.00007 -0.00002 0.00037 0.00042 142 3S 0.00153 -0.00126 0.00121 -0.01047 -0.02519 143 3PX -0.00139 0.00079 -0.00080 -0.00035 -0.00035 144 3PY 0.00028 -0.00042 -0.00052 -0.00068 0.00479 145 3PZ 0.00046 -0.00009 0.00087 -0.00143 -0.00405 146 4XX -0.00017 0.00012 0.00012 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138 2S 0.69757 139 2PX 0.60431 140 2PY 0.70771 141 2PZ 0.71348 142 3S 0.48196 143 3PX 0.13260 144 3PY 0.23483 145 3PZ 0.25931 146 4XX 0.00636 147 4YY -0.00086 148 4ZZ 0.00668 149 4XY 0.01077 150 4XZ 0.01509 151 4YZ 0.00783 152 18 H 1S 0.54248 153 2S 0.33110 154 19 H 1S 0.53916 155 2S 0.32742 156 20 H 1S 0.53916 157 2S 0.32742 158 21 H 1S 0.54208 159 2S 0.31914 160 22 O 1S 1.99232 161 2S 0.89335 162 2PX 0.87743 163 2PY 0.96182 164 2PZ 1.07861 165 3S 1.01988 166 3PX 0.47569 167 3PY 0.56537 168 3PZ 0.63511 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01087 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00528 175 23 O 1S 1.99232 176 2S 0.89335 177 2PX 0.87743 178 2PY 0.96182 179 2PZ 1.07861 180 3S 1.01988 181 3PX 0.47569 182 3PY 0.56538 183 3PZ 0.63511 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01087 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941694 0.664735 -0.045468 -0.030761 -0.029878 0.360490 2 C 0.664735 4.941692 0.360490 -0.029878 -0.030761 -0.045468 3 C -0.045468 0.360490 5.082347 0.327563 -0.043916 0.008009 4 C -0.030761 -0.029878 0.327563 5.111676 0.351529 -0.043916 5 C -0.029878 -0.030761 -0.043916 0.351529 5.111678 0.327563 6 C 0.360490 -0.045468 0.008009 -0.043916 0.327563 5.082347 7 H 0.367825 -0.047094 0.005445 -0.000116 0.003025 -0.042703 8 H -0.047093 0.367825 -0.042704 0.003025 -0.000116 0.005445 9 H 0.006231 -0.036682 0.369224 -0.036565 0.005288 0.000148 10 H 0.002200 -0.004543 -0.025570 0.367225 -0.030266 0.001518 11 H -0.004543 0.002200 0.001518 -0.030266 0.367225 -0.025570 12 H -0.036682 0.006231 0.000148 0.005288 -0.036565 0.369224 13 H 0.000968 0.005205 -0.036323 0.360619 -0.032474 0.001132 14 H 0.005205 0.000968 0.001132 -0.032474 0.360619 -0.036323 15 C 0.001173 0.001173 0.000409 -0.000047 -0.000047 0.000409 16 C -0.028432 -0.026693 0.343239 -0.033791 -0.016253 -0.048106 17 C -0.026693 -0.028432 -0.048106 -0.016253 -0.033792 0.343240 18 H 0.001422 0.001422 0.002647 -0.000086 -0.000086 0.002647 19 H 0.000872 0.005960 -0.064674 0.000161 0.000491 0.002840 20 H 0.005960 0.000872 0.002840 0.000491 0.000161 -0.064675 21 H 0.000368 0.000367 -0.000444 0.000014 0.000014 -0.000444 22 O 0.005344 -0.000937 0.000024 0.000215 0.002811 -0.049857 23 O -0.000937 0.005344 -0.049855 0.002811 0.000215 0.000024 7 8 9 10 11 12 1 C 0.367825 -0.047093 0.006231 0.002200 -0.004543 -0.036682 2 C -0.047094 0.367825 -0.036682 -0.004543 0.002200 0.006231 3 C 0.005445 -0.042704 0.369224 -0.025570 0.001518 0.000148 4 C -0.000116 0.003025 -0.036565 0.367225 -0.030266 0.005288 5 C 0.003025 -0.000116 0.005288 -0.030266 0.367225 -0.036565 6 C -0.042703 0.005445 0.000148 0.001518 -0.025570 0.369224 7 H 0.592191 -0.006756 -0.000137 -0.000009 0.000506 -0.005659 8 H -0.006756 0.592190 -0.005659 0.000506 -0.000009 -0.000137 9 H -0.000137 -0.005659 0.606809 -0.002561 -0.000133 0.000001 10 H -0.000009 0.000506 -0.002561 0.583375 -0.009860 -0.000133 11 H 0.000506 -0.000009 -0.000133 -0.009860 0.583374 -0.002562 12 H -0.005659 -0.000137 0.000001 -0.000133 -0.002562 0.606810 13 H 0.000018 -0.000170 -0.001859 -0.036781 0.004278 -0.000157 14 H -0.000170 0.000018 -0.000157 0.004278 -0.036781 -0.001859 15 C -0.000082 -0.000082 -0.000365 0.000002 0.000002 -0.000365 16 C 0.000063 0.002308 -0.037269 0.003784 0.000220 0.005482 17 C 0.002308 0.000063 0.005481 0.000220 0.003784 -0.037270 18 H 0.000313 0.000313 0.000090 0.000001 0.000001 0.000090 19 H 0.000019 -0.000173 -0.003933 -0.000230 0.000020 -0.000193 20 H -0.000174 0.000019 -0.000193 0.000020 -0.000230 -0.003933 21 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 22 O 0.000133 -0.000027 -0.000065 0.000001 -0.000061 0.000431 23 O -0.000027 0.000133 0.000431 -0.000061 0.000001 -0.000065 13 14 15 16 17 18 1 C 0.000968 0.005205 0.001173 -0.028432 -0.026693 0.001422 2 C 0.005205 0.000968 0.001173 -0.026693 -0.028432 0.001422 3 C -0.036323 0.001132 0.000409 0.343239 -0.048106 0.002647 4 C 0.360619 -0.032474 -0.000047 -0.033791 -0.016253 -0.000086 5 C -0.032474 0.360619 -0.000047 -0.016253 -0.033792 -0.000086 6 C 0.001132 -0.036323 0.000409 -0.048106 0.343240 0.002647 7 H 0.000018 -0.000170 -0.000082 0.000063 0.002308 0.000313 8 H -0.000170 0.000018 -0.000082 0.002308 0.000063 0.000313 9 H -0.001859 -0.000157 -0.000365 -0.037269 0.005481 0.000090 10 H -0.036781 0.004278 0.000002 0.003784 0.000220 0.000001 11 H 0.004278 -0.036781 0.000002 0.000220 0.003784 0.000001 12 H -0.000157 -0.001859 -0.000365 0.005482 -0.037270 0.000090 13 H 0.605975 -0.008682 -0.000008 -0.005205 0.001436 -0.000003 14 H -0.008682 0.605975 -0.000008 0.001436 -0.005205 -0.000003 15 C -0.000008 -0.000008 4.639500 -0.059573 -0.059573 0.358841 16 C -0.005205 0.001436 -0.059573 4.892618 0.331142 0.001239 17 C 0.001436 -0.005205 -0.059573 0.331142 4.892615 0.001239 18 H -0.000003 -0.000003 0.358841 0.001239 0.001239 0.673714 19 H 0.006534 -0.000441 0.006306 0.365725 -0.034817 -0.000527 20 H -0.000441 0.006534 0.006306 -0.034817 0.365726 -0.000527 21 H 0.000000 0.000000 0.364972 0.003248 0.003248 -0.069907 22 O 0.000001 0.000069 0.264806 -0.036356 0.246261 -0.049630 23 O 0.000069 0.000001 0.264806 0.246261 -0.036355 -0.049630 19 20 21 22 23 1 C 0.000872 0.005960 0.000368 0.005344 -0.000937 2 C 0.005960 0.000872 0.000367 -0.000937 0.005344 3 C -0.064674 0.002840 -0.000444 0.000024 -0.049855 4 C 0.000161 0.000491 0.000014 0.000215 0.002811 5 C 0.000491 0.000161 0.000014 0.002811 0.000215 6 C 0.002840 -0.064675 -0.000444 -0.049857 0.000024 7 H 0.000019 -0.000174 -0.000003 0.000133 -0.000027 8 H -0.000173 0.000019 -0.000003 -0.000027 0.000133 9 H -0.003933 -0.000193 -0.000004 -0.000065 0.000431 10 H -0.000230 0.000020 0.000000 0.000001 -0.000061 11 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 12 H -0.000193 -0.003933 -0.000004 0.000431 -0.000065 13 H 0.006534 -0.000441 0.000000 0.000001 0.000069 14 H -0.000441 0.006534 0.000000 0.000069 0.000001 15 C 0.006306 0.006306 0.364972 0.264806 0.264806 16 C 0.365725 -0.034817 0.003248 -0.036356 0.246261 17 C -0.034817 0.365726 0.003248 0.246261 -0.036355 18 H -0.000527 -0.000527 -0.069907 -0.049630 -0.049630 19 H 0.627295 -0.005574 0.000260 0.002297 -0.041636 20 H -0.005574 0.627296 0.000260 -0.041636 0.002297 21 H 0.000260 0.000260 0.627442 -0.034082 -0.034082 22 O 0.002297 -0.041636 -0.034082 8.247664 -0.048663 23 O -0.041636 0.002297 -0.034082 -0.048663 8.247663 Mulliken charges: 1 1 C -0.113999 2 C -0.113998 3 C -0.147976 4 C -0.276465 5 C -0.276466 6 C -0.147974 7 H 0.131083 8 H 0.131083 9 H 0.131877 10 H 0.146885 11 H 0.146885 12 H 0.131877 13 H 0.135868 14 H 0.135867 15 C 0.211444 16 C 0.129731 17 C 0.129731 18 H 0.126421 19 H 0.133418 20 H 0.133418 21 H 0.138777 22 O -0.508744 23 O -0.508743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017083 2 C 0.017085 3 C -0.016099 4 C 0.006288 5 C 0.006287 6 C -0.016097 15 C 0.476643 16 C 0.263149 17 C 0.263149 22 O -0.508744 23 O -0.508743 APT charges: 1 1 C -0.035097 2 C -0.035097 3 C 0.049129 4 C 0.091034 5 C 0.091034 6 C 0.049128 7 H 0.011830 8 H 0.011830 9 H -0.043165 10 H -0.040318 11 H -0.040317 12 H -0.043165 13 H -0.042342 14 H -0.042342 15 C 0.839626 16 C 0.434837 17 C 0.434836 18 H -0.093146 19 H -0.070850 20 H -0.070850 21 H -0.080074 22 O -0.688261 23 O -0.688261 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023267 2 C -0.023267 3 C 0.005963 4 C 0.008374 5 C 0.008375 6 C 0.005962 15 C 0.666406 16 C 0.363988 17 C 0.363987 22 O -0.688261 23 O -0.688261 Electronic spatial extent (au): = 1343.1157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6761 Y= 0.0000 Z= 0.0873 Tot= 1.6783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8813 YY= -66.7226 ZZ= -62.1816 XY= 0.0000 XZ= -1.9484 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9528 YY= -1.7941 ZZ= 2.7469 XY= 0.0000 XZ= -1.9484 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3663 YYY= 0.0000 ZZZ= -1.2855 XYY= 6.8167 XXY= -0.0001 XXZ= 3.2826 XZZ= -5.0457 YZZ= 0.0000 YYZ= 1.6169 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7473 YYYY= -445.5887 ZZZZ= -349.6595 XXXY= 0.0002 XXXZ= -5.4123 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= 2.3132 ZZZY= 0.0001 XXYY= -250.0592 XXZZ= -222.8250 YYZZ= -128.5647 XXYZ= -0.0001 YYXZ= 0.8272 ZZXY= -0.0001 N-N= 6.749053760324D+02 E-N=-2.515051181062D+03 KE= 4.960198258778D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147997 29.025982 2 O -19.147992 29.025870 3 O -10.270329 15.888441 4 O -10.237733 15.886679 5 O -10.237547 15.894772 6 O -10.192326 15.894561 7 O -10.192299 15.885562 8 O -10.188888 15.882879 9 O -10.188708 15.889438 10 O -10.182194 15.875088 11 O -10.181343 15.888673 12 O -1.078981 2.271053 13 O -0.988603 2.734650 14 O -0.863267 1.364132 15 O -0.751963 1.611640 16 O -0.750889 1.498659 17 O -0.742106 1.487892 18 O -0.639402 1.697295 19 O -0.613846 1.655332 20 O -0.594248 1.496188 21 O -0.592825 1.385394 22 O -0.528681 1.004303 23 O -0.499167 1.573283 24 O -0.497082 1.188427 25 O -0.482780 1.454977 26 O -0.463443 1.149614 27 O -0.438169 1.470982 28 O -0.425422 1.185453 29 O -0.410130 1.248002 30 O -0.400066 1.349240 31 O -0.392425 1.552854 32 O -0.380531 1.272476 33 O -0.377135 1.418292 34 O -0.348733 1.567525 35 O -0.344950 1.573733 36 O -0.325552 2.237750 37 O -0.309047 1.459814 38 O -0.302350 1.579788 39 O -0.261916 1.611687 40 O -0.257652 2.138169 41 O -0.232192 1.733364 42 V 0.017480 1.384863 43 V 0.076167 0.907103 44 V 0.097356 1.289711 45 V 0.116765 0.925702 46 V 0.126811 1.647627 47 V 0.139419 1.037265 48 V 0.145279 1.227233 49 V 0.145502 1.325875 50 V 0.161936 1.279543 51 V 0.163581 1.436772 52 V 0.165178 1.462889 53 V 0.184121 1.230962 54 V 0.185453 1.244193 55 V 0.195120 1.330650 56 V 0.206792 1.719016 57 V 0.211619 1.643317 58 V 0.224683 1.678225 59 V 0.228386 1.345041 60 V 0.238387 2.263859 61 V 0.239817 1.342364 62 V 0.256876 1.672088 63 V 0.284380 1.908994 64 V 0.316866 2.133911 65 V 0.344944 1.940838 66 V 0.412279 2.093346 67 V 0.414567 2.297572 68 V 0.482676 1.591819 69 V 0.507013 2.120422 70 V 0.527145 1.955598 71 V 0.535601 1.883944 72 V 0.540820 2.627112 73 V 0.559946 2.118379 74 V 0.564660 2.335506 75 V 0.581430 1.864811 76 V 0.596361 2.428443 77 V 0.607650 2.275505 78 V 0.616762 2.488646 79 V 0.637123 2.072650 80 V 0.638983 2.727347 81 V 0.655240 2.555915 82 V 0.686241 2.595819 83 V 0.686545 2.258285 84 V 0.708311 2.306649 85 V 0.730279 2.110530 86 V 0.752585 2.250218 87 V 0.794206 2.417598 88 V 0.802966 2.483112 89 V 0.817723 2.355981 90 V 0.825673 2.815825 91 V 0.838855 2.570327 92 V 0.841870 2.706087 93 V 0.854244 2.520729 94 V 0.856004 2.397988 95 V 0.857281 2.699792 96 V 0.876619 2.743640 97 V 0.888604 2.396606 98 V 0.889519 2.818870 99 V 0.899347 2.612439 100 V 0.919008 2.545541 101 V 0.931554 2.696985 102 V 0.948399 2.792826 103 V 0.962360 2.762705 104 V 0.964032 2.503838 105 V 0.977214 2.597667 106 V 1.008662 2.595951 107 V 1.070033 2.655170 108 V 1.107284 2.603963 109 V 1.108410 2.750401 110 V 1.147189 2.600338 111 V 1.178616 2.470471 112 V 1.195557 2.769969 113 V 1.215946 2.252847 114 V 1.272021 2.385713 115 V 1.284774 2.421355 116 V 1.300850 2.671059 117 V 1.385246 2.960418 118 V 1.393053 2.854356 119 V 1.479700 2.625856 120 V 1.495951 2.645287 121 V 1.503274 2.698825 122 V 1.566499 2.836100 123 V 1.618757 2.806163 124 V 1.636121 2.820384 125 V 1.681366 2.894337 126 V 1.707061 3.007456 127 V 1.707801 2.952935 128 V 1.712508 3.023244 129 V 1.746566 3.099246 130 V 1.749919 3.004499 131 V 1.761728 3.038184 132 V 1.798905 3.075259 133 V 1.834563 3.160291 134 V 1.851515 3.052904 135 V 1.865290 3.147673 136 V 1.878018 3.566785 137 V 1.928278 3.416722 138 V 1.957471 3.268112 139 V 1.959328 3.422246 140 V 1.999349 3.446684 141 V 2.013138 3.953191 142 V 2.026590 3.614484 143 V 2.043120 3.411173 144 V 2.045675 3.627771 145 V 2.059866 3.704420 146 V 2.110499 3.472658 147 V 2.117979 3.452137 148 V 2.137223 3.626201 149 V 2.218596 3.816750 150 V 2.222325 3.630768 151 V 2.245377 3.724099 152 V 2.250887 3.949364 153 V 2.281975 3.636122 154 V 2.285113 3.655393 155 V 2.310640 3.675930 156 V 2.364156 3.797202 157 V 2.417400 3.755033 158 V 2.420618 3.907026 159 V 2.446755 3.920731 160 V 2.454263 3.866031 161 V 2.483738 3.935928 162 V 2.494340 3.967399 163 V 2.546869 4.033952 164 V 2.589885 4.107098 165 V 2.630398 4.335051 166 V 2.667274 4.166528 167 V 2.674576 4.225322 168 V 2.696795 4.184029 169 V 2.699912 4.172504 170 V 2.702938 4.205327 171 V 2.743184 4.380247 172 V 2.819751 4.336384 173 V 2.843544 4.520584 174 V 2.878568 4.677281 175 V 2.888332 4.567202 176 V 2.937209 4.677323 177 V 2.970318 4.504381 178 V 3.145887 5.105333 179 V 4.028667 10.807916 180 V 4.182272 10.211188 181 V 4.203896 10.679366 182 V 4.275292 10.184704 183 V 4.293760 10.399059 184 V 4.418426 10.691508 185 V 4.422064 10.511314 186 V 4.564730 10.565217 187 V 4.570091 10.684292 188 V 4.723801 11.154726 189 V 4.981155 11.892809 Total kinetic energy from orbitals= 4.960198258778D+02 Exact polarizability: 91.666 0.000 87.259 -4.527 0.000 85.070 Approx polarizability: 121.209 0.000 141.877 -5.900 0.000 125.785 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 --- -6.3317 0.0008 0.0009 0.0009 9.2288 9.7084 Low frequencies --- 81.9923 179.6905 221.6179 Diagonal vibrational polarizability: 11.8443892 3.6614903 7.4715772 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 -- 81.9922 179.6858 221.6174 Red. masses -- 4.7991 2.3092 1.8453 Frc consts -- 0.0190 0.0439 0.0534 IR Inten -- 0.0560 6.1680 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 2 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 3 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.00 -0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 5 6 0.00 -0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 6 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 7 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 8 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 9 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 10 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 11 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 12 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 0.01 -0.01 0.08 13 1 0.10 -0.22 0.17 0.06 0.00 0.05 0.38 -0.17 0.22 14 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 15 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 0.03 0.00 16 6 0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 17 6 -0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 18 1 0.00 -0.40 0.00 0.64 0.00 0.16 0.00 0.07 0.00 19 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 20 1 -0.18 0.10 0.05 0.00 0.02 -0.04 0.03 0.06 0.03 21 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 -0.01 0.00 22 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 -0.03 0.02 -0.05 23 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 0.03 0.02 0.05 4 5 6 A A A Frequencies -- 223.1058 340.7797 349.3926 Red. masses -- 4.2812 4.5559 2.5008 Frc consts -- 0.1256 0.3117 0.1799 IR Inten -- 5.8983 0.1460 1.0236 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 2 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 4 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 5 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 6 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 7 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 8 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 9 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 10 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 11 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 12 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 13 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 14 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 15 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 17 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 18 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 19 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 20 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 21 1 -0.04 0.00 0.18 0.00 0.32 0.00 -0.08 0.00 0.02 22 8 -0.10 -0.02 -0.19 0.21 0.04 0.10 -0.07 0.00 0.01 23 8 -0.10 0.02 -0.19 -0.21 0.04 -0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3493 482.7938 568.3677 Red. masses -- 4.3971 3.6531 4.1837 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3745 1.2696 1.0325 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 2 6 -0.26 0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 3 6 -0.13 0.05 -0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 4 6 -0.09 0.12 0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 5 6 0.09 0.12 -0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 6 6 0.13 0.05 0.05 0.15 -0.02 0.01 0.03 0.05 0.16 7 1 0.52 0.00 0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 8 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 9 1 -0.01 0.05 -0.04 0.22 0.01 0.01 -0.06 0.06 0.05 10 1 -0.15 0.06 0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 11 1 0.15 0.06 -0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 12 1 0.01 0.05 0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 13 1 -0.05 0.12 0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 14 1 0.05 0.12 -0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 15 6 0.00 -0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 16 6 -0.08 -0.07 -0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 17 6 0.08 -0.07 0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 18 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 19 1 -0.15 -0.04 -0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 20 1 0.15 -0.04 0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 21 1 0.00 0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 22 8 0.05 -0.10 -0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 23 8 -0.05 -0.10 0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 10 11 12 A A A Frequencies -- 641.3675 652.8291 734.0084 Red. masses -- 5.7698 4.1350 1.7523 Frc consts -- 1.3984 1.0383 0.5563 IR Inten -- 1.0194 0.0469 38.7892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.23 0.16 0.10 0.07 -0.13 0.00 -0.03 2 6 -0.04 0.01 0.23 -0.16 0.10 -0.07 -0.13 0.00 -0.03 3 6 -0.02 0.30 0.00 0.15 -0.07 -0.03 -0.01 -0.03 0.01 4 6 0.12 0.04 -0.07 0.17 -0.08 -0.08 0.07 -0.01 -0.03 5 6 0.12 -0.04 -0.07 -0.17 -0.08 0.08 0.07 0.01 -0.03 6 6 -0.02 -0.30 0.00 -0.15 -0.07 0.03 -0.01 0.03 0.01 7 1 0.23 0.22 0.10 0.38 0.09 0.10 0.66 -0.03 0.05 8 1 0.23 -0.22 0.10 -0.38 0.09 -0.10 0.66 0.03 0.05 9 1 -0.06 0.30 -0.04 0.13 -0.06 0.16 -0.01 -0.03 0.01 10 1 0.09 -0.09 -0.11 0.28 0.01 -0.19 0.09 -0.06 -0.11 11 1 0.09 0.09 -0.11 -0.28 0.01 0.19 0.09 0.06 -0.11 12 1 -0.06 -0.30 -0.04 -0.13 -0.06 -0.16 -0.01 0.03 0.01 13 1 -0.04 -0.03 -0.05 0.12 0.02 -0.12 -0.03 0.01 -0.05 14 1 -0.04 0.03 -0.05 -0.12 0.02 0.12 -0.03 -0.01 -0.05 15 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 0.03 16 6 -0.08 0.05 -0.19 0.06 -0.09 -0.06 0.04 0.01 0.05 17 6 -0.08 -0.05 -0.19 -0.06 -0.09 0.06 0.04 -0.01 0.05 18 1 -0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 0.03 19 1 -0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.02 0.05 0.03 20 1 -0.07 0.17 -0.10 0.00 -0.05 0.08 0.02 -0.05 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 8 0.01 0.01 0.03 -0.04 0.07 0.03 0.00 -0.06 -0.01 23 8 0.01 -0.01 0.03 0.04 0.07 -0.03 0.00 0.06 -0.01 13 14 15 A A A Frequencies -- 744.4356 791.7361 812.5259 Red. masses -- 7.1305 2.1545 4.8457 Frc consts -- 2.3282 0.7957 1.8849 IR Inten -- 3.8479 4.4233 6.3600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 2 6 -0.08 0.00 0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 3 6 0.02 -0.05 0.02 0.05 -0.10 0.05 0.06 0.04 0.03 4 6 0.06 0.00 -0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 5 6 0.06 0.00 -0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 6 6 0.02 0.05 0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 7 1 0.36 -0.03 0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 8 1 0.36 0.03 0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 9 1 0.13 -0.05 0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 10 1 0.08 -0.02 -0.07 0.19 -0.20 -0.32 0.29 0.04 -0.18 11 1 0.08 0.02 -0.07 0.19 0.20 -0.32 -0.29 0.04 0.18 12 1 0.13 0.05 0.08 0.09 0.10 0.11 0.20 0.05 0.10 13 1 0.01 0.01 -0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 14 1 0.01 -0.01 -0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 15 6 0.15 0.00 -0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 16 6 -0.08 -0.14 0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 17 6 -0.08 0.14 0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 18 1 0.41 0.00 -0.18 -0.09 0.00 0.04 0.00 0.03 0.00 19 1 0.00 -0.01 -0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 20 1 0.00 0.01 -0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 21 1 0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 22 8 -0.05 0.40 0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 23 8 -0.05 -0.40 0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 16 17 18 A A A Frequencies -- 834.6912 859.3346 865.8629 Red. masses -- 2.1968 2.7223 2.1305 Frc consts -- 0.9018 1.1844 0.9411 IR Inten -- 0.1429 4.1400 9.2154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 -0.04 0.00 0.00 2 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 -0.04 0.00 0.00 3 6 0.03 0.12 -0.02 0.06 0.15 -0.01 0.11 0.03 0.00 4 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 -0.10 0.13 0.00 5 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 -0.10 -0.13 0.00 6 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 0.11 -0.03 0.00 7 1 0.04 0.02 -0.12 0.12 -0.30 0.32 0.19 0.03 -0.01 8 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 0.19 -0.03 -0.01 9 1 0.08 0.12 -0.11 0.06 0.15 0.00 0.45 0.03 0.01 10 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 -0.11 0.34 0.17 11 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 -0.11 -0.34 0.17 12 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 0.45 -0.03 0.01 13 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 0.08 -0.06 0.09 14 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 0.08 0.06 0.09 15 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.02 16 6 0.00 0.06 0.07 0.06 -0.01 0.16 0.02 -0.08 -0.03 17 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 0.02 0.08 -0.03 18 1 0.05 0.00 -0.01 0.00 0.01 0.00 -0.06 0.00 0.02 19 1 0.05 0.13 0.05 0.15 -0.23 0.26 -0.03 -0.17 0.00 20 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 -0.03 0.17 0.00 21 1 0.00 0.00 0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 22 8 0.00 0.03 -0.01 0.02 0.01 0.02 -0.02 -0.02 0.00 23 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 -0.02 0.02 0.00 19 20 21 A A A Frequencies -- 916.2468 959.6782 971.4192 Red. masses -- 2.3677 2.3706 1.3479 Frc consts -- 1.1711 1.2864 0.7494 IR Inten -- 12.1970 0.0119 0.7752 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.01 0.04 0.15 -0.11 0.00 -0.03 2 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 0.11 0.00 0.03 3 6 0.10 0.06 0.03 0.02 -0.11 -0.13 0.02 0.00 -0.01 4 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 -0.02 0.00 0.00 5 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 0.02 0.00 0.00 6 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 -0.02 0.00 0.01 7 1 -0.08 -0.08 0.05 0.00 0.04 0.17 0.69 0.04 0.00 8 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 0.04 0.00 9 1 0.26 0.06 0.03 0.10 -0.12 -0.41 0.06 0.00 -0.04 10 1 0.09 -0.10 -0.15 0.00 -0.01 -0.06 -0.06 -0.02 0.05 11 1 -0.09 -0.10 0.15 0.00 0.01 -0.06 0.06 -0.02 -0.05 12 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 -0.06 0.00 0.04 13 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 0.03 -0.02 0.01 14 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 -0.03 -0.02 -0.01 15 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 16 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 -0.01 17 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 0.01 18 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 0.02 -0.02 20 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 0.02 0.02 21 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 0.02 0.00 22 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 23 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 997.6169 999.5431 1003.2362 Red. masses -- 3.1240 4.9574 2.1910 Frc consts -- 1.8318 2.9181 1.2993 IR Inten -- 51.7935 10.1113 3.8906 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.06 0.01 0.13 2 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 0.06 0.01 -0.13 3 6 -0.05 0.05 -0.03 -0.07 0.01 0.02 -0.09 -0.08 0.08 4 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 0.04 0.05 0.05 5 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 -0.04 0.05 -0.05 6 6 0.05 0.05 0.03 -0.07 -0.01 0.02 0.09 -0.08 -0.08 7 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 0.10 -0.17 0.26 8 1 0.08 0.05 0.11 -0.07 0.04 0.00 -0.10 -0.17 -0.26 9 1 -0.17 0.05 -0.12 0.17 0.00 0.14 -0.33 -0.07 0.27 10 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 0.22 0.14 -0.17 11 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 -0.22 0.14 0.17 12 1 0.17 0.05 0.12 0.17 0.00 0.14 0.33 -0.07 -0.27 13 1 0.25 0.02 -0.08 0.07 0.16 -0.05 -0.12 0.14 0.01 14 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 0.12 0.14 -0.01 15 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 0.07 0.00 16 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 0.02 0.02 0.01 17 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 -0.02 0.02 -0.01 18 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 0.03 0.00 19 1 0.39 -0.01 0.00 -0.27 -0.19 0.12 0.13 0.05 0.01 20 1 -0.39 -0.01 0.00 -0.27 0.19 0.12 -0.13 0.05 -0.01 21 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 0.12 0.00 22 8 -0.05 -0.11 0.04 0.05 -0.15 0.00 -0.02 -0.04 0.01 23 8 0.05 -0.11 -0.04 0.05 0.15 0.00 0.02 -0.04 -0.01 25 26 27 A A A Frequencies -- 1035.0060 1050.7009 1055.9263 Red. masses -- 3.8636 2.7483 2.4320 Frc consts -- 2.4385 1.7876 1.5976 IR Inten -- 0.6919 6.9530 9.2255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 0.01 -0.01 -0.05 2 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 0.01 0.01 -0.05 3 6 -0.10 0.21 0.05 0.16 0.00 0.02 -0.03 -0.04 0.12 4 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 0.04 0.15 -0.03 5 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 0.04 -0.15 -0.03 6 6 0.10 0.21 -0.05 0.16 0.00 0.02 -0.03 0.04 0.12 7 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 -0.04 -0.26 0.10 8 1 -0.04 -0.18 0.01 0.13 0.02 0.02 -0.04 0.26 0.10 9 1 -0.26 0.22 0.16 0.14 0.00 0.06 -0.15 -0.04 0.12 10 1 0.25 0.01 -0.15 0.06 0.06 0.01 0.21 0.45 -0.08 11 1 -0.25 0.01 0.15 0.06 -0.06 0.01 0.21 -0.45 -0.08 12 1 0.26 0.22 -0.16 0.14 0.00 0.06 -0.15 0.04 0.12 13 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 0.05 0.04 0.02 14 1 0.05 0.02 0.04 -0.17 0.37 0.12 0.05 -0.04 0.02 15 6 0.00 -0.02 0.00 0.05 0.00 -0.05 -0.01 0.00 0.00 16 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 -0.06 0.11 -0.05 17 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 -0.06 -0.11 -0.05 18 1 0.00 -0.08 0.00 0.13 0.00 -0.07 0.05 0.00 -0.01 19 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 0.01 0.22 -0.09 20 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 0.01 -0.22 -0.09 21 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 0.05 22 8 -0.04 0.04 0.01 0.02 -0.02 0.00 0.02 0.02 0.00 23 8 0.04 0.04 -0.01 0.02 0.02 0.00 0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1108.4779 1114.7949 1140.4431 Red. masses -- 6.9912 1.7383 2.7973 Frc consts -- 5.0612 1.2728 2.1436 IR Inten -- 18.1229 0.1923 166.0076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 2 6 0.03 0.00 0.03 0.01 0.03 0.01 0.01 0.00 0.00 3 6 -0.06 0.02 0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 -0.01 0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 5 6 0.01 0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 6 6 0.06 0.02 -0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 7 1 0.02 -0.07 0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 8 1 -0.02 -0.07 -0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 9 1 -0.25 0.02 -0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 10 1 -0.04 -0.04 0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 11 1 0.04 -0.04 -0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 12 1 0.25 0.02 0.03 0.17 -0.02 0.44 0.23 0.00 0.19 13 1 0.01 0.05 -0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 14 1 -0.01 0.05 0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 15 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 16 6 0.37 -0.03 -0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 17 6 -0.37 -0.03 0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 18 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 19 1 0.23 -0.23 -0.11 0.01 -0.16 0.09 0.00 0.21 -0.08 20 1 -0.23 -0.23 0.11 -0.01 -0.16 -0.09 0.00 -0.21 -0.08 21 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 22 8 0.18 0.08 -0.11 0.00 0.00 0.02 0.11 0.05 -0.11 23 8 -0.18 0.08 0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8413 1175.9363 1195.8110 Red. masses -- 1.0373 1.3447 1.7351 Frc consts -- 0.8122 1.0956 1.4618 IR Inten -- 1.5562 14.5127 112.3552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 2 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 3 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 4 6 -0.01 0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 5 6 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 6 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 7 1 0.02 0.49 -0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 8 1 0.02 -0.49 -0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 9 1 -0.07 -0.01 0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 10 1 0.06 0.09 -0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 11 1 0.06 -0.09 -0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 12 1 -0.07 0.01 0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 13 1 0.07 0.13 -0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 14 1 0.07 -0.13 -0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 15 6 0.00 0.00 -0.02 0.12 0.00 0.06 0.13 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 17 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 18 1 0.05 0.00 -0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 19 1 -0.05 0.15 -0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 20 1 -0.05 -0.15 -0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 21 1 -0.02 0.00 0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 22 8 -0.01 -0.01 0.01 -0.05 0.01 -0.02 -0.09 -0.01 0.03 23 8 -0.01 0.01 0.01 -0.05 -0.01 -0.02 -0.09 0.01 0.03 34 35 36 A A A Frequencies -- 1212.2369 1222.9741 1262.3994 Red. masses -- 1.2453 1.0643 1.2668 Frc consts -- 1.0782 0.9379 1.1894 IR Inten -- 2.6850 0.1581 0.1125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 5 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.06 0.01 0.04 6 6 0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 7 1 0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 8 1 0.04 0.22 0.13 0.00 -0.01 0.00 0.00 0.03 0.01 9 1 -0.21 0.04 0.30 0.01 0.00 0.04 -0.42 0.00 -0.14 10 1 -0.10 -0.06 0.05 0.00 0.01 0.00 0.09 0.38 -0.01 11 1 -0.10 0.06 0.05 0.00 0.01 0.00 -0.09 0.38 0.01 12 1 -0.21 -0.04 0.30 -0.01 0.00 -0.04 0.42 0.00 0.14 13 1 0.30 0.40 -0.15 0.00 -0.01 0.00 -0.06 -0.30 0.08 14 1 0.30 -0.40 -0.15 0.00 -0.01 0.00 0.06 -0.30 -0.08 15 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 17 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 18 1 -0.03 0.00 0.01 0.00 0.68 0.00 0.00 0.01 0.00 19 1 -0.02 -0.02 0.01 -0.01 0.09 -0.03 -0.10 -0.17 0.03 20 1 -0.02 0.02 0.01 0.01 0.09 0.03 0.10 -0.17 -0.03 21 1 0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 22 8 -0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.01 23 8 -0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1271.8923 1284.1696 1326.5933 Red. masses -- 1.6797 1.3374 1.3868 Frc consts -- 1.6010 1.2995 1.4380 IR Inten -- 1.6250 0.8285 0.3976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 3 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 5 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 6 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 7 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 8 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 9 1 0.14 -0.06 -0.22 -0.39 0.02 0.26 -0.20 0.02 0.13 10 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 11 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 12 1 0.14 0.06 -0.22 0.39 0.02 -0.26 0.20 0.02 -0.13 13 1 0.15 0.10 -0.06 0.17 0.41 -0.09 -0.13 -0.18 0.06 14 1 0.15 -0.10 -0.06 -0.17 0.41 0.09 0.13 -0.18 -0.06 15 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 17 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 18 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 19 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 20 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 21 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 23 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1344.2215 1357.8469 1359.1818 Red. masses -- 1.3239 1.2298 1.4599 Frc consts -- 1.4095 1.3359 1.5890 IR Inten -- 0.2712 2.5639 0.3591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 0.03 0.02 2 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.03 -0.02 3 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 0.04 -0.01 0.10 4 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 0.04 0.04 -0.02 5 6 -0.06 0.07 0.03 -0.02 0.07 0.01 -0.04 0.04 0.02 6 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.04 -0.01 -0.10 7 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 -0.09 0.10 8 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 -0.09 -0.10 9 1 -0.09 0.00 0.26 0.22 0.01 -0.13 -0.19 -0.03 -0.42 10 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 -0.20 -0.32 0.11 11 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 0.20 -0.32 -0.11 12 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 0.19 -0.03 0.42 13 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 0.01 0.00 0.00 14 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 -0.05 -0.02 -0.03 17 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 0.05 -0.02 0.03 18 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 0.24 0.09 -0.05 20 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 -0.24 0.09 0.05 21 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 -0.16 0.00 22 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 23 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.02 43 44 45 A A A Frequencies -- 1369.0508 1377.2046 1416.7734 Red. masses -- 1.2695 1.4329 1.4802 Frc consts -- 1.4019 1.6012 1.7505 IR Inten -- 0.0053 2.1158 1.6835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 2 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 3 6 0.01 0.02 -0.03 -0.06 0.00 -0.02 -0.01 0.04 0.11 4 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 5 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 6 6 -0.01 0.02 0.03 -0.06 0.00 -0.02 -0.01 -0.04 0.11 7 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 8 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 9 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 10 1 0.07 0.12 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 11 1 -0.07 0.12 0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 12 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 13 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 14 1 -0.04 0.05 0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 17 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 18 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 19 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 20 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 21 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 22 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 23 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.8301 1457.1437 1517.7419 Red. masses -- 1.6313 1.2827 1.0785 Frc consts -- 1.9649 1.6047 1.4638 IR Inten -- 0.5526 10.9731 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.04 0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 4 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 5 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 6 6 0.01 0.04 -0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 7 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 8 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 9 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 10 1 0.01 0.07 0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 11 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 0.13 0.24 -0.41 12 1 0.00 0.04 0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 13 1 0.08 0.19 -0.07 0.01 -0.02 0.01 -0.42 0.24 -0.13 14 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 0.42 0.24 0.13 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 17 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 18 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 19 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 20 1 0.35 0.18 0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 21 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 22 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8314 1580.8179 1693.7786 Red. masses -- 1.0947 1.0964 5.6935 Frc consts -- 1.5234 1.6143 9.6238 IR Inten -- 3.5010 4.6100 1.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 0.41 8 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 0.41 9 1 0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.07 0.28 10 1 -0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 -0.06 11 1 -0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 -0.06 12 1 0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 -0.07 0.28 13 1 -0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 0.01 14 1 -0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 0.01 15 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 18 1 0.01 0.00 0.00 0.70 0.00 -0.05 -0.04 0.00 0.00 19 1 0.03 -0.01 0.00 -0.02 0.01 -0.01 -0.05 0.02 -0.01 20 1 0.03 0.01 0.00 -0.02 -0.01 -0.01 -0.05 -0.02 -0.01 21 1 0.00 0.00 -0.01 0.16 0.00 -0.69 -0.01 0.00 0.05 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3016.8646 3042.5022 3046.0791 Red. masses -- 1.0618 1.0764 1.0774 Frc consts -- 5.6940 5.8708 5.8897 IR Inten -- 105.7942 1.2168 32.7677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.01 -0.02 -0.03 5 6 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.01 -0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 10 1 0.00 0.00 0.00 -0.13 0.06 -0.10 -0.14 0.06 -0.09 11 1 0.00 0.00 0.00 0.13 0.06 0.10 0.14 0.06 0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 13 1 0.00 0.00 0.00 -0.02 0.17 0.46 -0.02 0.15 0.42 14 1 0.00 0.00 0.00 0.02 0.17 -0.46 0.02 0.15 -0.42 15 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.04 18 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.03 0.04 -0.18 -0.44 -0.04 0.19 0.47 20 1 0.00 -0.01 0.03 -0.04 -0.18 0.44 0.04 0.19 -0.47 21 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9761 3061.8684 3075.5100 Red. masses -- 1.0734 1.0794 1.1052 Frc consts -- 5.9061 5.9620 6.1594 IR Inten -- 6.0147 102.5695 88.7492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 5 6 0.02 0.02 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 10 1 -0.18 0.07 -0.12 0.15 -0.06 0.10 -0.02 0.01 -0.01 11 1 -0.18 -0.07 -0.12 0.15 0.06 0.10 -0.02 -0.01 -0.01 12 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 13 1 -0.02 0.18 0.49 0.01 -0.12 -0.33 0.00 0.01 0.02 14 1 -0.02 -0.18 0.49 0.01 0.12 -0.33 0.00 -0.01 0.02 15 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.08 0.00 -0.05 16 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 -0.01 17 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 -0.01 18 1 0.00 0.00 0.05 0.01 0.00 0.10 0.02 0.00 0.31 19 1 0.03 -0.16 -0.37 0.04 -0.21 -0.50 -0.01 0.05 0.13 20 1 0.03 0.16 -0.37 0.04 0.21 -0.50 -0.01 -0.05 0.13 21 1 0.06 0.00 0.02 0.16 0.00 0.05 0.89 0.00 0.25 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.6563 3098.6383 3100.2402 Red. masses -- 1.0978 1.0874 1.0885 Frc consts -- 6.1902 6.1515 6.1639 IR Inten -- 3.2104 68.5568 10.5554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 5 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 6 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 7 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 8 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 9 1 0.00 0.29 -0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 10 1 0.47 -0.21 0.30 -0.23 0.10 -0.15 0.03 -0.01 0.02 11 1 -0.47 -0.21 -0.30 0.23 0.10 0.15 0.03 0.01 0.02 12 1 0.00 0.29 0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 13 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 14 1 0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 20 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.3908 3185.4330 3207.5852 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2834 6.4912 6.6791 IR Inten -- 45.4516 7.6557 26.1165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.01 -0.04 0.39 0.58 -0.04 0.40 0.58 8 1 0.00 0.01 -0.01 0.04 0.39 -0.58 -0.04 -0.40 0.58 9 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 10 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.343351552.774041703.83487 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05083 Rotational constants (GHZ): 2.04077 1.16227 1.05922 Zero-point vibrational energy 525094.7 (Joules/Mol) 125.50066 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.97 258.53 318.86 321.00 490.31 (Kelvin) 502.70 587.52 694.63 817.75 922.78 939.27 1056.07 1071.08 1139.13 1169.04 1200.93 1236.39 1245.78 1318.27 1380.76 1397.65 1435.35 1438.12 1443.43 1489.14 1511.72 1519.24 1594.85 1603.94 1640.84 1658.68 1691.91 1720.50 1744.14 1759.58 1816.31 1829.97 1847.63 1908.67 1934.03 1953.64 1955.56 1969.76 1981.49 2038.42 2057.20 2096.50 2183.69 2211.15 2274.44 2436.97 4340.59 4377.48 4382.62 4396.86 4405.34 4424.97 4451.08 4458.24 4460.55 4479.47 4583.12 4614.99 Zero-point correction= 0.199998 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167017 Sum of electronic and zero-point Energies= -500.385712 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418693 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.799 88.521 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.315 Vibration 1 0.600 1.961 3.843 Vibration 2 0.629 1.867 2.332 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.209 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150614D-76 -76.822134 -176.889500 Total V=0 0.148039D+16 15.170376 34.931082 Vib (Bot) 0.373132D-90 -90.428138 -208.218482 Vib (Bot) 1 0.251096D+01 0.399840 0.920665 Vib (Bot) 2 0.111791D+01 0.048407 0.111460 Vib (Bot) 3 0.891939D+00 -0.049665 -0.114357 Vib (Bot) 4 0.885431D+00 -0.052845 -0.121681 Vib (Bot) 5 0.544614D+00 -0.263911 -0.607678 Vib (Bot) 6 0.528266D+00 -0.277147 -0.638155 Vib (Bot) 7 0.433796D+00 -0.362714 -0.835180 Vib (Bot) 8 0.345583D+00 -0.461447 -1.062522 Vib (Bot) 9 0.271221D+00 -0.566676 -1.304820 Vib (V=0) 0.366751D+02 1.564372 3.602099 Vib (V=0) 1 0.306026D+01 0.485758 1.118499 Vib (V=0) 2 0.172463D+01 0.236696 0.545013 Vib (V=0) 3 0.152252D+01 0.182564 0.420370 Vib (V=0) 4 0.151685D+01 0.180943 0.416637 Vib (V=0) 5 0.123933D+01 0.093186 0.214569 Vib (V=0) 6 0.122737D+01 0.088975 0.204873 Vib (V=0) 7 0.116195D+01 0.065188 0.150101 Vib (V=0) 8 0.110781D+01 0.044464 0.102381 Vib (V=0) 9 0.106882D+01 0.028906 0.066559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002985 0.000002536 -0.000016793 2 6 0.000002366 -0.000002349 -0.000017563 3 6 -0.000019603 0.000007508 0.000010723 4 6 0.000009843 0.000008212 -0.000002236 5 6 0.000010711 -0.000008114 -0.000001639 6 6 -0.000015363 -0.000005342 0.000013945 7 1 0.000001404 -0.000000406 0.000000993 8 1 0.000001513 0.000000467 0.000001012 9 1 0.000000062 -0.000000658 0.000001267 10 1 -0.000003196 -0.000001446 0.000000837 11 1 -0.000003166 0.000001555 0.000000772 12 1 0.000000635 0.000000949 0.000001703 13 1 -0.000000140 -0.000001516 0.000001837 14 1 -0.000000216 0.000001452 0.000001834 15 6 0.000000935 0.000000103 0.000002771 16 6 -0.000003931 -0.000023280 0.000014867 17 6 -0.000007325 0.000020784 0.000011841 18 1 0.000002127 -0.000000019 -0.000006266 19 1 -0.000000397 0.000000706 -0.000001166 20 1 -0.000000788 -0.000001065 -0.000001691 21 1 0.000004339 -0.000000023 -0.000009009 22 8 0.000008098 -0.000004030 -0.000003928 23 8 0.000009108 0.000003976 -0.000004109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023280 RMS 0.000007431 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016612 RMS 0.000003570 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00160 0.00354 0.00462 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02606 0.02745 0.03355 Eigenvalues --- 0.03884 0.04075 0.04080 0.04212 0.04365 Eigenvalues --- 0.04564 0.04953 0.05620 0.06003 0.06335 Eigenvalues --- 0.06823 0.06829 0.07810 0.08036 0.08551 Eigenvalues --- 0.08625 0.08783 0.09607 0.09855 0.10489 Eigenvalues --- 0.10782 0.11098 0.11204 0.11523 0.12400 Eigenvalues --- 0.17100 0.17397 0.19647 0.20339 0.22138 Eigenvalues --- 0.22977 0.24100 0.24606 0.24665 0.27051 Eigenvalues --- 0.27548 0.29846 0.30180 0.31518 0.32393 Eigenvalues --- 0.32907 0.32978 0.33284 0.33619 0.33939 Eigenvalues --- 0.34010 0.34080 0.34312 0.35091 0.35991 Eigenvalues --- 0.36084 0.39995 0.53280 Angle between quadratic step and forces= 65.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010816 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52982 0.00000 0.00000 0.00000 0.00000 2.52982 R2 2.85563 -0.00002 0.00000 -0.00007 -0.00007 2.85556 R3 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R4 2.85563 -0.00002 0.00000 -0.00007 -0.00007 2.85556 R5 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R6 2.94270 0.00001 0.00000 0.00006 0.00006 2.94276 R7 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R8 2.92776 -0.00001 0.00000 -0.00006 -0.00006 2.92769 R9 2.94052 0.00000 0.00000 -0.00002 -0.00002 2.94050 R10 2.06759 0.00000 0.00000 -0.00001 -0.00001 2.06758 R11 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R12 2.94270 0.00001 0.00000 0.00006 0.00006 2.94276 R13 2.06759 0.00000 0.00000 -0.00001 -0.00001 2.06758 R14 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R15 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R16 2.92773 -0.00001 0.00000 -0.00003 -0.00003 2.92769 R17 2.07826 -0.00001 0.00000 -0.00001 -0.00001 2.07824 R18 2.07263 0.00000 0.00000 0.00000 0.00000 2.07262 R19 2.67111 -0.00001 0.00000 -0.00001 -0.00001 2.67110 R20 2.67111 0.00000 0.00000 -0.00001 -0.00001 2.67110 R21 2.93579 0.00001 0.00000 0.00007 0.00007 2.93587 R22 2.07311 0.00000 0.00000 0.00001 0.00001 2.07312 R23 2.69307 -0.00001 0.00000 -0.00006 -0.00006 2.69301 R24 2.07311 0.00000 0.00000 0.00001 0.00001 2.07312 R25 2.69307 -0.00001 0.00000 -0.00006 -0.00006 2.69301 A1 1.99733 0.00000 0.00000 0.00001 0.00001 1.99734 A2 2.16514 0.00000 0.00000 -0.00002 -0.00002 2.16512 A3 2.12071 0.00000 0.00000 0.00001 0.00001 2.12072 A4 1.99732 0.00000 0.00000 0.00001 0.00001 1.99734 A5 2.16515 0.00000 0.00000 -0.00002 -0.00002 2.16512 A6 2.12071 0.00000 0.00000 0.00001 0.00001 2.12072 A7 1.88950 0.00000 0.00000 -0.00004 -0.00004 1.88946 A8 1.96486 0.00000 0.00000 0.00000 0.00000 1.96487 A9 1.89941 0.00000 0.00000 0.00005 0.00005 1.89946 A10 1.93860 0.00000 0.00000 -0.00002 -0.00002 1.93859 A11 1.85148 0.00000 0.00000 -0.00001 -0.00001 1.85147 A12 1.91608 0.00000 0.00000 0.00002 0.00002 1.91609 A13 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A14 1.90637 0.00000 0.00000 -0.00004 -0.00004 1.90633 A15 1.91182 0.00000 0.00000 -0.00002 -0.00002 1.91181 A16 1.93695 0.00000 0.00000 0.00003 0.00003 1.93698 A17 1.93457 0.00000 0.00000 0.00002 0.00002 1.93459 A18 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A19 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A20 1.93695 0.00000 0.00000 0.00003 0.00003 1.93698 A21 1.93457 0.00000 0.00000 0.00002 0.00002 1.93459 A22 1.90637 0.00000 0.00000 -0.00003 -0.00003 1.90633 A23 1.91183 0.00000 0.00000 -0.00002 -0.00002 1.91181 A24 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A25 1.88950 0.00000 0.00000 -0.00004 -0.00004 1.88946 A26 1.96486 0.00000 0.00000 0.00000 0.00000 1.96487 A27 1.89941 0.00000 0.00000 0.00004 0.00004 1.89946 A28 1.93860 0.00000 0.00000 -0.00001 -0.00001 1.93859 A29 1.85148 0.00000 0.00000 -0.00001 -0.00001 1.85147 A30 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A31 1.92092 0.00001 0.00000 0.00005 0.00005 1.92097 A32 1.92903 0.00000 0.00000 -0.00002 -0.00002 1.92901 A33 1.92903 0.00000 0.00000 -0.00002 -0.00002 1.92901 A34 1.89923 0.00000 0.00000 -0.00003 -0.00003 1.89920 A35 1.89923 0.00000 0.00000 -0.00003 -0.00003 1.89920 A36 1.88561 0.00001 0.00000 0.00003 0.00003 1.88564 A37 1.91154 0.00000 0.00000 0.00000 0.00000 1.91154 A38 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A39 1.98519 0.00000 0.00000 0.00002 0.00002 1.98521 A40 1.95472 0.00000 0.00000 -0.00004 -0.00004 1.95468 A41 1.83128 0.00000 0.00000 0.00000 0.00000 1.83128 A42 1.87230 0.00000 0.00000 0.00001 0.00001 1.87232 A43 1.91155 0.00000 0.00000 -0.00001 -0.00001 1.91154 A44 1.90859 0.00000 0.00000 0.00001 0.00001 1.90859 A45 1.98519 0.00000 0.00000 0.00002 0.00002 1.98521 A46 1.95472 0.00000 0.00000 -0.00004 -0.00004 1.95468 A47 1.83128 0.00000 0.00000 0.00000 0.00000 1.83128 A48 1.87230 0.00000 0.00000 0.00001 0.00001 1.87232 A49 1.89820 0.00000 0.00000 0.00003 0.00003 1.89823 A50 1.89820 0.00000 0.00000 0.00003 0.00003 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14058 0.00000 0.00000 -0.00012 -0.00012 -3.14070 D3 3.14058 0.00000 0.00000 0.00012 0.00012 3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00796 0.00000 0.00000 -0.00003 -0.00003 -1.00798 D6 3.12534 0.00000 0.00000 0.00002 0.00002 3.12536 D7 0.99706 0.00000 0.00000 -0.00004 -0.00004 0.99702 D8 2.13462 0.00000 0.00000 -0.00014 -0.00014 2.13448 D9 -0.01527 0.00000 0.00000 -0.00009 -0.00009 -0.01536 D10 -2.14356 0.00000 0.00000 -0.00015 -0.00015 -2.14371 D11 1.00796 0.00000 0.00000 0.00002 0.00002 1.00798 D12 -3.12534 0.00000 0.00000 -0.00003 -0.00003 -3.12536 D13 -0.99705 0.00000 0.00000 0.00003 0.00003 -0.99702 D14 -2.13462 0.00000 0.00000 0.00014 0.00014 -2.13448 D15 0.01527 0.00000 0.00000 0.00009 0.00009 0.01536 D16 2.14356 0.00000 0.00000 0.00015 0.00015 2.14371 D17 -0.95477 0.00000 0.00000 -0.00001 -0.00001 -0.95477 D18 1.16822 0.00000 0.00000 0.00000 0.00000 1.16822 D19 -3.07825 0.00000 0.00000 -0.00003 -0.00003 -3.07828 D20 -3.12047 0.00000 0.00000 0.00003 0.00003 -3.12044 D21 -0.99748 0.00000 0.00000 0.00004 0.00004 -0.99744 D22 1.03923 0.00000 0.00000 0.00001 0.00001 1.03924 D23 1.08146 0.00000 0.00000 0.00002 0.00002 1.08148 D24 -3.07874 0.00000 0.00000 0.00003 0.00003 -3.07871 D25 -1.04203 0.00000 0.00000 0.00000 0.00000 -1.04203 D26 0.94632 0.00000 0.00000 -0.00004 -0.00004 0.94628 D27 3.09442 0.00000 0.00000 -0.00009 -0.00009 3.09433 D28 -1.09627 0.00000 0.00000 -0.00005 -0.00005 -1.09633 D29 -1.08323 0.00000 0.00000 -0.00001 -0.00001 -1.08324 D30 1.06487 0.00000 0.00000 -0.00006 -0.00006 1.06481 D31 -3.12582 0.00000 0.00000 -0.00002 -0.00002 -3.12585 D32 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D33 -1.03112 0.00000 0.00000 -0.00004 -0.00004 -1.03116 D34 1.06138 0.00000 0.00000 -0.00001 -0.00001 1.06137 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10444 0.00000 0.00000 -0.00003 -0.00003 2.10441 D37 -2.10972 0.00000 0.00000 0.00001 0.00001 -2.10971 D38 -2.10443 0.00000 0.00000 0.00003 0.00003 -2.10441 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06903 0.00000 0.00000 0.00003 0.00003 2.06907 D41 2.10972 0.00000 0.00000 -0.00001 -0.00001 2.10971 D42 -2.06903 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95476 0.00000 0.00000 0.00001 0.00001 0.95478 D45 3.12046 0.00000 0.00000 -0.00002 -0.00002 3.12044 D46 -1.08147 0.00000 0.00000 -0.00001 -0.00001 -1.08148 D47 -1.16822 0.00000 0.00000 0.00000 0.00000 -1.16822 D48 0.99747 0.00000 0.00000 -0.00003 -0.00003 0.99744 D49 3.07873 0.00000 0.00000 -0.00002 -0.00002 3.07871 D50 3.07825 0.00000 0.00000 0.00003 0.00003 3.07828 D51 -1.03923 0.00000 0.00000 -0.00001 -0.00001 -1.03924 D52 1.04202 0.00000 0.00000 0.00000 0.00000 1.04203 D53 -0.94632 0.00000 0.00000 0.00004 0.00004 -0.94628 D54 -3.09442 0.00000 0.00000 0.00009 0.00009 -3.09433 D55 1.09627 0.00000 0.00000 0.00005 0.00005 1.09632 D56 1.08323 0.00000 0.00000 0.00001 0.00001 1.08324 D57 -1.06486 0.00000 0.00000 0.00006 0.00006 -1.06481 D58 3.12583 0.00000 0.00000 0.00002 0.00002 3.12585 D59 -3.10397 0.00000 0.00000 0.00000 0.00000 -3.10397 D60 1.03112 0.00000 0.00000 0.00004 0.00004 1.03116 D61 -1.06137 0.00000 0.00000 0.00001 0.00001 -1.06137 D62 1.73817 0.00000 0.00000 0.00022 0.00022 1.73838 D63 -2.43376 0.00000 0.00000 0.00026 0.00026 -2.43351 D64 -0.37440 0.00000 0.00000 0.00022 0.00022 -0.37418 D65 -1.73817 0.00000 0.00000 -0.00021 -0.00021 -1.73838 D66 2.43376 0.00000 0.00000 -0.00025 -0.00025 2.43351 D67 0.37440 0.00000 0.00000 -0.00022 -0.00022 0.37418 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12054 0.00000 0.00000 -0.00002 -0.00002 2.12052 D70 -2.13722 0.00000 0.00000 -0.00002 -0.00002 -2.13724 D71 -2.12054 0.00000 0.00000 0.00002 0.00002 -2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02543 0.00000 0.00000 0.00000 0.00000 2.02542 D74 2.13722 0.00000 0.00000 0.00003 0.00003 2.13724 D75 -2.02543 0.00000 0.00000 0.00001 0.00001 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86448 0.00000 0.00000 0.00014 0.00014 1.86462 D78 -0.22424 0.00000 0.00000 0.00013 0.00013 -0.22410 D79 -2.30580 0.00000 0.00000 0.00017 0.00017 -2.30563 D80 -1.86448 0.00000 0.00000 -0.00014 -0.00014 -1.86462 D81 0.22424 0.00000 0.00000 -0.00014 -0.00014 0.22410 D82 2.30580 0.00000 0.00000 -0.00017 -0.00017 2.30563 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-7.876814D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5572 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5561 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0974 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5572 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0974 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0998 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5536 -DE/DX = 0.0 ! ! R22 R(16,19) 1.097 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4251 -DE/DX = 0.0 ! ! R24 R(17,20) 1.097 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4251 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4384 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0536 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.508 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4383 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0537 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.508 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2603 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5785 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.8281 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.0737 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.0818 -DE/DX = 0.0 ! ! A12 A(9,3,16) 109.7831 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3713 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2269 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.5395 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9791 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.8428 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.8348 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3714 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.979 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.8428 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2268 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.5395 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.8348 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2603 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5784 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.8284 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.0736 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.082 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.7828 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0605 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5252 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5252 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8178 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8178 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0376 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5233 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.3541 -DE/DX = 0.0 ! ! A39 A(3,16,23) 113.7429 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9972 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9246 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2752 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5235 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.354 -DE/DX = 0.0 ! ! A45 A(6,17,22) 113.7428 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9972 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9246 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2751 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7586 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7586 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9421 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9422 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7517 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.0689 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 57.1271 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 122.3045 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.8749 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -122.8168 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.7519 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.0686 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -57.1265 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.3045 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.875 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 122.8171 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.704 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.9342 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -176.371 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.7895 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -57.1513 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 59.5435 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.9631 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -176.3987 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) -59.7039 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 54.2203 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 177.2969 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -62.8118 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -62.0643 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 61.0123 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -179.0965 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 177.8444 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -59.0789 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 60.8123 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.5753 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -120.8779 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.5752 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 118.5469 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 120.8779 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -118.5469 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7037 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.7891 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -61.9637 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.9343 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 57.1511 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 176.3982 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 176.3709 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -59.5437 -DE/DX = 0.0 ! ! D52 D(14,5,6,17) 59.7034 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -54.2203 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -177.2971 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 62.8119 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 62.0645 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -61.0122 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 179.0967 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -177.8444 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 59.0789 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -60.8122 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5897 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4444 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4516 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5898 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4443 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4515 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 121.4978 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -122.4537 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -121.4979 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.0484 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 122.4536 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.0486 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0001 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 106.8269 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.8479 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1124 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -106.827 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.8481 -DE/DX = 0.0 ! ! 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IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 10 minutes 21.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:01:05 2017.