Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\exoproductopt.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt freq ram1 geom=connectivity integral=grid=ultrafine --------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.18843 1.28941 -0.03575 C -1.18843 -1.28941 -0.03575 C -2.40914 -0.67202 -0.66042 C -2.40914 0.67202 -0.66042 H -1.21592 2.40711 -0.05045 H -1.21592 -2.40711 -0.05046 H -3.20091 -1.316 -1.0521 H -3.2009 1.31601 -1.0521 C 0.02428 -0.77457 -0.82623 H 0.00125 -1.18343 -1.86918 C 0.02428 0.77457 -0.82623 H 0.00125 1.18343 -1.86918 C 1.33887 -1.14282 -0.17803 C 1.33887 1.14282 -0.17803 O 1.87182 2.20914 0.08088 O 1.87182 -2.20914 0.08088 O 2.06558 0. 0.17065 C -1.08929 0.76275 1.4032 H -1.95561 1.15165 1.99542 H -0.15218 1.15365 1.87775 C -1.08929 -0.76275 1.4032 H -1.95561 -1.15165 1.99542 H -0.15218 -1.15365 1.87775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5038 estimate D2E/DX2 ! ! R2 R(1,5) 1.1181 estimate D2E/DX2 ! ! R3 R(1,11) 1.5364 estimate D2E/DX2 ! ! R4 R(1,18) 1.5355 estimate D2E/DX2 ! ! R5 R(2,3) 1.5038 estimate D2E/DX2 ! ! R6 R(2,6) 1.1181 estimate D2E/DX2 ! ! R7 R(2,9) 1.5364 estimate D2E/DX2 ! ! R8 R(2,21) 1.5355 estimate D2E/DX2 ! ! R9 R(3,4) 1.344 estimate D2E/DX2 ! ! R10 R(3,7) 1.0932 estimate D2E/DX2 ! ! R11 R(4,8) 1.0932 estimate D2E/DX2 ! ! R12 R(9,10) 1.1205 estimate D2E/DX2 ! ! R13 R(9,11) 1.5491 estimate D2E/DX2 ! ! R14 R(9,13) 1.5113 estimate D2E/DX2 ! ! R15 R(11,12) 1.1205 estimate D2E/DX2 ! ! R16 R(11,14) 1.5113 estimate D2E/DX2 ! ! R17 R(13,16) 1.2199 estimate D2E/DX2 ! ! R18 R(13,17) 1.3985 estimate D2E/DX2 ! ! R19 R(14,15) 1.2199 estimate D2E/DX2 ! ! R20 R(14,17) 1.3985 estimate D2E/DX2 ! ! R21 R(18,19) 1.1191 estimate D2E/DX2 ! ! R22 R(18,20) 1.1208 estimate D2E/DX2 ! ! R23 R(18,21) 1.5255 estimate D2E/DX2 ! ! R24 R(21,22) 1.1191 estimate D2E/DX2 ! ! R25 R(21,23) 1.1208 estimate D2E/DX2 ! ! A1 A(4,1,5) 112.6418 estimate D2E/DX2 ! ! A2 A(4,1,11) 106.8235 estimate D2E/DX2 ! ! A3 A(4,1,18) 107.5093 estimate D2E/DX2 ! ! A4 A(5,1,11) 110.3405 estimate D2E/DX2 ! ! A5 A(5,1,18) 110.9015 estimate D2E/DX2 ! ! A6 A(11,1,18) 108.4363 estimate D2E/DX2 ! ! A7 A(3,2,6) 112.6418 estimate D2E/DX2 ! ! A8 A(3,2,9) 106.8235 estimate D2E/DX2 ! ! A9 A(3,2,21) 107.5094 estimate D2E/DX2 ! ! A10 A(6,2,9) 110.3405 estimate D2E/DX2 ! ! A11 A(6,2,21) 110.9015 estimate D2E/DX2 ! ! A12 A(9,2,21) 108.4363 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.2391 estimate D2E/DX2 ! ! A14 A(2,3,7) 119.6632 estimate D2E/DX2 ! ! A15 A(4,3,7) 126.0932 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.2391 estimate D2E/DX2 ! ! A17 A(1,4,8) 119.6632 estimate D2E/DX2 ! ! A18 A(3,4,8) 126.0932 estimate D2E/DX2 ! ! A19 A(2,9,10) 109.9016 estimate D2E/DX2 ! ! A20 A(2,9,11) 109.5779 estimate D2E/DX2 ! ! A21 A(2,9,13) 112.598 estimate D2E/DX2 ! ! A22 A(10,9,11) 111.4015 estimate D2E/DX2 ! ! A23 A(10,9,13) 109.16 estimate D2E/DX2 ! ! A24 A(11,9,13) 104.1031 estimate D2E/DX2 ! ! A25 A(1,11,9) 109.5779 estimate D2E/DX2 ! ! A26 A(1,11,12) 109.9016 estimate D2E/DX2 ! ! A27 A(1,11,14) 112.598 estimate D2E/DX2 ! ! A28 A(9,11,12) 111.4015 estimate D2E/DX2 ! ! A29 A(9,11,14) 104.1031 estimate D2E/DX2 ! ! A30 A(12,11,14) 109.16 estimate D2E/DX2 ! ! A31 A(9,13,16) 133.1616 estimate D2E/DX2 ! ! A32 A(9,13,17) 111.0903 estimate D2E/DX2 ! ! A33 A(16,13,17) 115.7458 estimate D2E/DX2 ! ! A34 A(11,14,15) 133.1615 estimate D2E/DX2 ! ! A35 A(11,14,17) 111.0903 estimate D2E/DX2 ! ! A36 A(15,14,17) 115.7458 estimate D2E/DX2 ! ! A37 A(13,17,14) 109.6092 estimate D2E/DX2 ! ! A38 A(1,18,19) 109.0706 estimate D2E/DX2 ! ! A39 A(1,18,20) 109.3382 estimate D2E/DX2 ! ! A40 A(1,18,21) 110.059 estimate D2E/DX2 ! ! A41 A(19,18,20) 107.5764 estimate D2E/DX2 ! ! A42 A(19,18,21) 110.3343 estimate D2E/DX2 ! ! A43 A(20,18,21) 110.412 estimate D2E/DX2 ! ! A44 A(2,21,18) 110.059 estimate D2E/DX2 ! ! A45 A(2,21,22) 109.0706 estimate D2E/DX2 ! ! A46 A(2,21,23) 109.3382 estimate D2E/DX2 ! ! A47 A(18,21,22) 110.3343 estimate D2E/DX2 ! ! A48 A(18,21,23) 110.4119 estimate D2E/DX2 ! ! A49 A(22,21,23) 107.5765 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 179.9687 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -0.7556 estimate D2E/DX2 ! ! D3 D(11,1,4,3) 58.6641 estimate D2E/DX2 ! ! D4 D(11,1,4,8) -122.0602 estimate D2E/DX2 ! ! D5 D(18,1,4,3) -57.5567 estimate D2E/DX2 ! ! D6 D(18,1,4,8) 121.7189 estimate D2E/DX2 ! ! D7 D(4,1,11,9) -55.7534 estimate D2E/DX2 ! ! D8 D(4,1,11,12) 66.9742 estimate D2E/DX2 ! ! D9 D(4,1,11,14) -171.1039 estimate D2E/DX2 ! ! D10 D(5,1,11,9) -178.5065 estimate D2E/DX2 ! ! D11 D(5,1,11,12) -55.779 estimate D2E/DX2 ! ! D12 D(5,1,11,14) 66.1429 estimate D2E/DX2 ! ! D13 D(18,1,11,9) 59.8485 estimate D2E/DX2 ! ! D14 D(18,1,11,12) -177.424 estimate D2E/DX2 ! ! D15 D(18,1,11,14) -55.5021 estimate D2E/DX2 ! ! D16 D(4,1,18,19) -66.1682 estimate D2E/DX2 ! ! D17 D(4,1,18,20) 176.4485 estimate D2E/DX2 ! ! D18 D(4,1,18,21) 55.0065 estimate D2E/DX2 ! ! D19 D(5,1,18,19) 57.3763 estimate D2E/DX2 ! ! D20 D(5,1,18,20) -60.007 estimate D2E/DX2 ! ! D21 D(5,1,18,21) 178.551 estimate D2E/DX2 ! ! D22 D(11,1,18,19) 178.6765 estimate D2E/DX2 ! ! D23 D(11,1,18,20) 61.2932 estimate D2E/DX2 ! ! D24 D(11,1,18,21) -60.1488 estimate D2E/DX2 ! ! D25 D(6,2,3,4) -179.9686 estimate D2E/DX2 ! ! D26 D(6,2,3,7) 0.7557 estimate D2E/DX2 ! ! D27 D(9,2,3,4) -58.6641 estimate D2E/DX2 ! ! D28 D(9,2,3,7) 122.0602 estimate D2E/DX2 ! ! D29 D(21,2,3,4) 57.5568 estimate D2E/DX2 ! ! D30 D(21,2,3,7) -121.7189 estimate D2E/DX2 ! ! D31 D(3,2,9,10) -66.9742 estimate D2E/DX2 ! ! D32 D(3,2,9,11) 55.7534 estimate D2E/DX2 ! ! D33 D(3,2,9,13) 171.1039 estimate D2E/DX2 ! ! D34 D(6,2,9,10) 55.7789 estimate D2E/DX2 ! ! D35 D(6,2,9,11) 178.5064 estimate D2E/DX2 ! ! D36 D(6,2,9,13) -66.143 estimate D2E/DX2 ! ! D37 D(21,2,9,10) 177.4239 estimate D2E/DX2 ! ! D38 D(21,2,9,11) -59.8485 estimate D2E/DX2 ! ! D39 D(21,2,9,13) 55.502 estimate D2E/DX2 ! ! D40 D(3,2,21,18) -55.0065 estimate D2E/DX2 ! ! D41 D(3,2,21,22) 66.1682 estimate D2E/DX2 ! ! D42 D(3,2,21,23) -176.4484 estimate D2E/DX2 ! ! D43 D(6,2,21,18) -178.5511 estimate D2E/DX2 ! ! D44 D(6,2,21,22) -57.3764 estimate D2E/DX2 ! ! D45 D(6,2,21,23) 60.0071 estimate D2E/DX2 ! ! D46 D(9,2,21,18) 60.1488 estimate D2E/DX2 ! ! D47 D(9,2,21,22) -178.6765 estimate D2E/DX2 ! ! D48 D(9,2,21,23) -61.2931 estimate D2E/DX2 ! ! D49 D(2,3,4,1) 0.0 estimate D2E/DX2 ! ! D50 D(2,3,4,8) -179.2211 estimate D2E/DX2 ! ! D51 D(7,3,4,1) 179.2211 estimate D2E/DX2 ! ! D52 D(7,3,4,8) 0.0 estimate D2E/DX2 ! ! D53 D(2,9,11,1) 0.0 estimate D2E/DX2 ! ! D54 D(2,9,11,12) -121.8326 estimate D2E/DX2 ! ! D55 D(2,9,11,14) 120.6553 estimate D2E/DX2 ! ! D56 D(10,9,11,1) 121.8326 estimate D2E/DX2 ! ! D57 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D58 D(10,9,11,14) -117.5121 estimate D2E/DX2 ! ! D59 D(13,9,11,1) -120.6552 estimate D2E/DX2 ! ! D60 D(13,9,11,12) 117.5122 estimate D2E/DX2 ! ! D61 D(13,9,11,14) 0.0 estimate D2E/DX2 ! ! D62 D(2,9,13,16) 61.6169 estimate D2E/DX2 ! ! D63 D(2,9,13,17) -118.988 estimate D2E/DX2 ! ! D64 D(10,9,13,16) -60.7239 estimate D2E/DX2 ! ! D65 D(10,9,13,17) 118.6713 estimate D2E/DX2 ! ! D66 D(11,9,13,16) -179.7757 estimate D2E/DX2 ! ! D67 D(11,9,13,17) -0.3805 estimate D2E/DX2 ! ! D68 D(1,11,14,15) -61.6169 estimate D2E/DX2 ! ! D69 D(1,11,14,17) 118.9879 estimate D2E/DX2 ! ! D70 D(9,11,14,15) 179.7756 estimate D2E/DX2 ! ! D71 D(9,11,14,17) 0.3805 estimate D2E/DX2 ! ! D72 D(12,11,14,15) 60.7239 estimate D2E/DX2 ! ! D73 D(12,11,14,17) -118.6713 estimate D2E/DX2 ! ! D74 D(9,13,17,14) 0.6403 estimate D2E/DX2 ! ! D75 D(16,13,17,14) -179.8495 estimate D2E/DX2 ! ! D76 D(11,14,17,13) -0.6402 estimate D2E/DX2 ! ! D77 D(15,14,17,13) 179.8496 estimate D2E/DX2 ! ! D78 D(1,18,21,2) 0.0 estimate D2E/DX2 ! ! D79 D(1,18,21,22) -120.4154 estimate D2E/DX2 ! ! D80 D(1,18,21,23) 120.7989 estimate D2E/DX2 ! ! D81 D(19,18,21,2) 120.4154 estimate D2E/DX2 ! ! D82 D(19,18,21,22) 0.0 estimate D2E/DX2 ! ! D83 D(19,18,21,23) -118.7856 estimate D2E/DX2 ! ! D84 D(20,18,21,2) -120.799 estimate D2E/DX2 ! ! D85 D(20,18,21,22) 118.7856 estimate D2E/DX2 ! ! D86 D(20,18,21,23) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -1.188429 1.289408 -0.035752 2 6 0 -1.188431 -1.289407 -0.035754 3 6 0 -2.409137 -0.672015 -0.660421 4 6 0 -2.409136 0.672019 -0.660420 5 1 0 -1.215917 2.407111 -0.050451 6 1 0 -1.215920 -2.407109 -0.050456 7 1 0 -3.200905 -1.316003 -1.052100 8 1 0 -3.200903 1.316009 -1.052098 9 6 0 0.024277 -0.774572 -0.826233 10 1 0 0.001248 -1.183429 -1.869181 11 6 0 0.024278 0.774573 -0.826232 12 1 0 0.001249 1.183431 -1.869179 13 6 0 1.338866 -1.142820 -0.178028 14 6 0 1.338868 1.142819 -0.178027 15 8 0 1.871818 2.209140 0.080878 16 8 0 1.871815 -2.209142 0.080877 17 8 0 2.065583 -0.000001 0.170645 18 6 0 -1.089290 0.762747 1.403197 19 1 0 -1.955610 1.151645 1.995418 20 1 0 -0.152176 1.153645 1.877753 21 6 0 -1.089291 -0.762749 1.403196 22 1 0 -1.955611 -1.151646 1.995416 23 1 0 -0.152176 -1.153648 1.877751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578815 0.000000 3 C 2.393224 1.503830 0.000000 4 C 1.503830 2.393224 1.344034 0.000000 5 H 1.118138 3.696649 3.358103 2.192345 0.000000 6 H 3.696648 1.118137 2.192345 3.358102 4.814220 7 H 3.445459 2.254710 1.093174 2.175441 4.336480 8 H 2.254710 3.445460 2.175441 1.093174 2.476685 9 C 2.521018 1.536416 2.441212 2.835775 3.501860 10 H 3.300260 2.188155 2.744558 3.273185 4.204907 11 C 1.536415 2.521018 2.835775 2.441212 2.192054 12 H 2.188154 3.300260 3.273184 2.744558 2.507321 13 C 3.510441 2.535539 3.808134 4.192119 4.375523 14 C 2.535540 3.510442 4.192120 3.808135 2.853355 15 O 3.197596 4.649576 5.213171 4.608561 3.096861 16 O 4.649575 3.197596 4.608561 5.213171 5.555279 17 O 3.506247 3.506248 4.600586 4.600586 4.075698 18 C 1.535505 2.508335 2.838848 2.451273 2.198422 19 H 2.175591 3.266949 3.253445 2.736641 2.511756 20 H 2.180310 3.271672 3.856065 3.430474 2.533909 21 C 2.508336 1.535505 2.451273 2.838849 3.489575 22 H 3.266949 2.175591 2.736641 3.253445 4.171027 23 H 3.271672 2.180311 3.430475 3.856065 4.186707 6 7 8 9 10 6 H 0.000000 7 H 2.476685 0.000000 8 H 4.336479 2.632012 0.000000 9 C 2.192053 3.278103 3.850108 0.000000 10 H 2.507320 3.307413 4.143499 1.120462 0.000000 11 C 3.501859 3.850108 3.278103 1.549145 2.218568 12 H 4.204906 4.143498 3.307412 2.218568 2.366860 13 C 2.853355 4.626393 5.236348 1.511265 2.156587 14 C 4.375523 5.236349 4.626393 2.413443 3.171854 15 O 5.555279 6.280350 5.273881 3.624748 4.337198 16 O 3.096861 5.273881 6.280349 2.508832 2.890300 17 O 4.075698 5.564428 5.564428 2.400137 3.134146 18 C 3.489574 3.848195 3.285343 2.928095 3.960471 19 H 4.171028 4.114294 3.296229 3.948668 4.921076 20 H 4.186706 4.896728 4.231445 3.325763 4.418707 21 C 2.198422 3.285344 3.848196 2.492093 3.474867 22 H 2.511757 3.296229 4.114294 3.467542 4.331907 23 H 2.533910 4.231446 4.896729 2.736122 3.750190 11 12 13 14 15 11 C 0.000000 12 H 1.120461 0.000000 13 C 2.413443 3.171854 0.000000 14 C 1.511265 2.156587 2.285639 0.000000 15 O 2.508831 2.890299 3.403925 1.219880 0.000000 16 O 3.624748 4.337198 1.219881 3.403925 4.418282 17 O 2.400136 3.134146 1.398473 1.398472 2.219438 18 C 2.492093 3.474866 3.468054 2.922443 3.550879 19 H 3.467542 4.331907 4.565305 3.946838 4.408284 20 H 2.736123 3.750190 3.423915 2.539599 2.905061 21 C 2.928096 3.960471 2.922442 3.468056 4.398729 22 H 3.948668 4.921075 3.946836 4.565306 5.441466 23 H 3.325763 4.418706 2.539597 3.423915 4.316671 16 17 18 19 20 16 O 0.000000 17 O 2.219439 0.000000 18 C 4.398727 3.471915 0.000000 19 H 5.441465 4.563560 1.119142 0.000000 20 H 4.316670 3.027139 1.120798 1.807270 0.000000 21 C 3.550877 3.471915 1.525496 2.183149 2.185396 22 H 4.408282 4.563560 2.183148 2.303291 2.929264 23 H 2.905058 3.027138 2.185396 2.929265 2.307293 21 22 23 21 C 0.000000 22 H 1.119141 0.000000 23 H 1.120798 1.807271 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.120152 -1.289408 -0.033287 2 6 0 1.120154 1.289407 -0.033289 3 6 0 2.347477 0.672016 -0.644853 4 6 0 2.347476 -0.672018 -0.644852 5 1 0 1.147796 -2.407111 -0.047691 6 1 0 1.147799 2.407109 -0.047695 7 1 0 3.143392 1.316004 -1.028034 8 1 0 3.143391 -1.316008 -1.028032 9 6 0 -0.084023 0.774572 -0.836704 10 1 0 -0.049831 1.183429 -1.879346 11 6 0 -0.084023 -0.774573 -0.836703 12 1 0 -0.049831 -1.183431 -1.879344 13 6 0 -1.405475 1.142820 -0.202608 14 6 0 -1.405477 -1.142819 -0.202608 15 8 0 -1.941167 -2.209140 0.050577 16 8 0 -1.941165 2.209142 0.050577 17 8 0 -2.135883 0.000001 0.138266 18 6 0 1.005616 -0.762747 1.404518 19 1 0 1.865547 -1.151645 2.005979 20 1 0 0.063476 -1.153645 1.869016 21 6 0 1.005616 0.762749 1.404518 22 1 0 1.865547 1.151646 2.005977 23 1 0 0.063475 1.153648 1.869014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964334 0.9082965 0.6770774 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7452283350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159864867182 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9966 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59413 -1.48226 -1.45401 -1.37378 -1.21536 Alpha occ. eigenvalues -- -1.21109 -1.17966 -0.97459 -0.90119 -0.87243 Alpha occ. eigenvalues -- -0.84133 -0.79514 -0.69167 -0.68097 -0.66655 Alpha occ. eigenvalues -- -0.66051 -0.63037 -0.59913 -0.58571 -0.56760 Alpha occ. eigenvalues -- -0.55265 -0.54991 -0.53141 -0.51675 -0.51236 Alpha occ. eigenvalues -- -0.50705 -0.48869 -0.46010 -0.44741 -0.44291 Alpha occ. eigenvalues -- -0.43111 -0.42947 -0.41804 -0.38778 Alpha virt. eigenvalues -- 0.00595 0.02013 0.03492 0.05505 0.07894 Alpha virt. eigenvalues -- 0.08995 0.09100 0.10262 0.11286 0.12025 Alpha virt. eigenvalues -- 0.12501 0.12508 0.12757 0.13213 0.13349 Alpha virt. eigenvalues -- 0.13565 0.14489 0.14957 0.15744 0.16074 Alpha virt. eigenvalues -- 0.16078 0.16580 0.16666 0.17943 0.18791 Alpha virt. eigenvalues -- 0.19323 0.21984 0.22400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067532 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067532 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163252 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163252 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877356 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877356 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854465 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854465 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136651 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857285 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.136651 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857285 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.694945 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.694945 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.255148 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.255148 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.249229 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165057 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.901254 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.902441 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.165057 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901254 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902441 Mulliken charges: 1 1 C -0.067532 2 C -0.067532 3 C -0.163252 4 C -0.163252 5 H 0.122644 6 H 0.122644 7 H 0.145535 8 H 0.145535 9 C -0.136651 10 H 0.142715 11 C -0.136651 12 H 0.142715 13 C 0.305055 14 C 0.305055 15 O -0.255148 16 O -0.255148 17 O -0.249229 18 C -0.165057 19 H 0.098746 20 H 0.097559 21 C -0.165057 22 H 0.098746 23 H 0.097559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055112 2 C 0.055112 3 C -0.017717 4 C -0.017717 9 C 0.006064 11 C 0.006064 13 C 0.305055 14 C 0.305055 15 O -0.255148 16 O -0.255148 17 O -0.249229 18 C 0.031248 21 C 0.031248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9642 Y= 0.0000 Z= -1.6668 Tot= 5.2366 N-N= 4.757452283350D+02 E-N=-8.530939909808D+02 KE=-4.740992389730D+01 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 -0.000101710 -0.000010688 0.000132123 2 6 -0.000101514 0.000011222 0.000131961 3 6 0.000034284 -0.000006095 -0.000117940 4 6 0.000034280 0.000006143 -0.000117955 5 1 -0.000007580 -0.000002361 0.000010926 6 1 -0.000007641 0.000001770 0.000010984 7 1 0.000018453 0.000004307 -0.000019491 8 1 0.000018499 -0.000004362 -0.000019470 9 6 0.000014276 0.000006332 0.000267462 10 1 -0.000001891 0.000003734 0.000020762 11 6 0.000014364 -0.000006385 0.000267713 12 1 -0.000001886 -0.000003590 0.000020438 13 6 0.000164907 0.000026721 0.000007697 14 6 0.000164098 -0.000027381 0.000007330 15 8 0.000242868 -0.000035058 -0.000145818 16 8 0.000242436 0.000035913 -0.000146036 17 8 0.000253075 -0.000000308 -0.000568870 18 6 -0.000400860 0.000009098 0.000120195 19 1 -0.000025416 -0.000005246 -0.000018558 20 1 -0.000063353 -0.000004548 0.000027476 21 6 -0.000400152 -0.000008805 0.000120006 22 1 -0.000025721 0.000004991 -0.000018245 23 1 -0.000063814 0.000004597 0.000027309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568870 RMS 0.000131884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705473 RMS 0.000207991 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00421 0.00618 0.00772 0.00817 0.01216 Eigenvalues --- 0.01293 0.01725 0.01971 0.01997 0.02840 Eigenvalues --- 0.03142 0.03580 0.04192 0.04474 0.04491 Eigenvalues --- 0.05013 0.05054 0.05194 0.05208 0.05535 Eigenvalues --- 0.05649 0.06403 0.07632 0.07884 0.07885 Eigenvalues --- 0.07919 0.08334 0.08743 0.09359 0.10629 Eigenvalues --- 0.12126 0.15723 0.15999 0.16003 0.19132 Eigenvalues --- 0.21586 0.24493 0.24677 0.24999 0.24999 Eigenvalues --- 0.26698 0.26749 0.28606 0.28839 0.29131 Eigenvalues --- 0.29838 0.31069 0.31309 0.31483 0.31483 Eigenvalues --- 0.31517 0.31517 0.31651 0.31651 0.31753 Eigenvalues --- 0.31754 0.34448 0.34448 0.42289 0.44565 Eigenvalues --- 0.50591 0.95436 0.95436 RFO step: Lambda=-1.14280065D-04 EMin= 4.20810628D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01131305 RMS(Int)= 0.00009261 Iteration 2 RMS(Cart)= 0.00009116 RMS(Int)= 0.00002547 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84183 -0.00009 0.00000 0.00033 0.00033 2.84215 R2 2.11297 0.00000 0.00000 -0.00001 -0.00001 2.11297 R3 2.90340 0.00053 0.00000 0.00159 0.00159 2.90499 R4 2.90168 0.00014 0.00000 0.00018 0.00018 2.90186 R5 2.84183 -0.00009 0.00000 0.00033 0.00033 2.84215 R6 2.11297 0.00000 0.00000 -0.00001 -0.00001 2.11297 R7 2.90340 0.00053 0.00000 0.00159 0.00159 2.90499 R8 2.90168 0.00014 0.00000 0.00018 0.00018 2.90186 R9 2.53986 -0.00024 0.00000 0.00040 0.00039 2.54024 R10 2.06580 -0.00001 0.00000 -0.00003 -0.00003 2.06577 R11 2.06580 -0.00001 0.00000 -0.00003 -0.00003 2.06577 R12 2.11737 -0.00002 0.00000 -0.00007 -0.00007 2.11730 R13 2.92746 0.00030 0.00000 -0.00078 -0.00076 2.92670 R14 2.85588 0.00034 0.00000 0.00084 0.00085 2.85672 R15 2.11737 -0.00002 0.00000 -0.00006 -0.00006 2.11730 R16 2.85588 0.00034 0.00000 0.00084 0.00085 2.85672 R17 2.30524 0.00004 0.00000 0.00005 0.00005 2.30529 R18 2.64273 -0.00024 0.00000 0.00002 0.00001 2.64274 R19 2.30524 0.00004 0.00000 0.00005 0.00005 2.30529 R20 2.64273 -0.00024 0.00000 0.00002 0.00001 2.64274 R21 2.11487 0.00001 0.00000 0.00003 0.00003 2.11490 R22 2.11800 -0.00004 0.00000 -0.00014 -0.00014 2.11786 R23 2.88277 0.00014 0.00000 -0.00036 -0.00036 2.88241 R24 2.11487 0.00001 0.00000 0.00003 0.00003 2.11490 R25 2.11800 -0.00004 0.00000 -0.00014 -0.00014 2.11786 A1 1.96597 0.00002 0.00000 -0.00021 -0.00021 1.96576 A2 1.86442 -0.00025 0.00000 -0.00363 -0.00362 1.86080 A3 1.87639 -0.00018 0.00000 -0.00166 -0.00166 1.87473 A4 1.92581 -0.00012 0.00000 0.00003 0.00003 1.92583 A5 1.93560 -0.00003 0.00000 -0.00001 -0.00001 1.93558 A6 1.89257 0.00058 0.00000 0.00557 0.00557 1.89814 A7 1.96597 0.00002 0.00000 -0.00021 -0.00021 1.96576 A8 1.86442 -0.00025 0.00000 -0.00363 -0.00362 1.86080 A9 1.87639 -0.00018 0.00000 -0.00167 -0.00166 1.87473 A10 1.92580 -0.00012 0.00000 0.00003 0.00003 1.92583 A11 1.93560 -0.00003 0.00000 -0.00001 -0.00001 1.93558 A12 1.89257 0.00058 0.00000 0.00557 0.00557 1.89814 A13 1.99385 0.00006 0.00000 -0.00009 -0.00009 1.99376 A14 2.08852 -0.00003 0.00000 0.00004 0.00004 2.08856 A15 2.20074 -0.00003 0.00000 0.00005 0.00005 2.20080 A16 1.99385 0.00006 0.00000 -0.00009 -0.00009 1.99376 A17 2.08852 -0.00003 0.00000 0.00004 0.00004 2.08856 A18 2.20074 -0.00003 0.00000 0.00005 0.00005 2.20080 A19 1.91814 -0.00024 0.00000 -0.00322 -0.00321 1.91493 A20 1.91250 -0.00012 0.00000 -0.00001 -0.00002 1.91247 A21 1.96521 0.00071 0.00000 0.00906 0.00905 1.97425 A22 1.94432 0.00017 0.00000 -0.00257 -0.00258 1.94174 A23 1.90520 -0.00033 0.00000 -0.00322 -0.00322 1.90198 A24 1.81694 -0.00015 0.00000 0.00016 0.00016 1.81710 A25 1.91250 -0.00012 0.00000 -0.00001 -0.00002 1.91247 A26 1.91814 -0.00024 0.00000 -0.00322 -0.00321 1.91493 A27 1.96521 0.00071 0.00000 0.00906 0.00905 1.97425 A28 1.94432 0.00017 0.00000 -0.00257 -0.00258 1.94174 A29 1.81694 -0.00016 0.00000 0.00016 0.00016 1.81710 A30 1.90520 -0.00033 0.00000 -0.00322 -0.00322 1.90198 A31 2.32411 0.00010 0.00000 0.00080 0.00066 2.32477 A32 1.93889 0.00015 0.00000 -0.00045 -0.00056 1.93833 A33 2.02014 -0.00025 0.00000 -0.00060 -0.00073 2.01941 A34 2.32411 0.00010 0.00000 0.00080 0.00066 2.32477 A35 1.93889 0.00015 0.00000 -0.00045 -0.00056 1.93833 A36 2.02015 -0.00025 0.00000 -0.00060 -0.00073 2.01941 A37 1.91304 0.00000 0.00000 0.00033 0.00034 1.91339 A38 1.90364 -0.00001 0.00000 -0.00049 -0.00048 1.90316 A39 1.90831 0.00005 0.00000 0.00057 0.00058 1.90889 A40 1.92089 -0.00005 0.00000 0.00008 0.00008 1.92097 A41 1.87756 -0.00001 0.00000 -0.00013 -0.00013 1.87744 A42 1.92570 0.00006 0.00000 -0.00032 -0.00032 1.92538 A43 1.92705 -0.00004 0.00000 0.00027 0.00027 1.92732 A44 1.92089 -0.00005 0.00000 0.00008 0.00008 1.92097 A45 1.90364 -0.00001 0.00000 -0.00049 -0.00048 1.90316 A46 1.90831 0.00005 0.00000 0.00057 0.00058 1.90889 A47 1.92570 0.00006 0.00000 -0.00032 -0.00032 1.92538 A48 1.92705 -0.00004 0.00000 0.00027 0.00027 1.92732 A49 1.87756 -0.00001 0.00000 -0.00013 -0.00013 1.87744 D1 3.14105 0.00000 0.00000 0.00013 0.00013 3.14117 D2 -0.01319 -0.00002 0.00000 0.00076 0.00076 -0.01243 D3 1.02388 0.00030 0.00000 0.00265 0.00265 1.02653 D4 -2.13035 0.00028 0.00000 0.00328 0.00328 -2.12708 D5 -1.00455 -0.00016 0.00000 -0.00117 -0.00117 -1.00573 D6 2.12440 -0.00018 0.00000 -0.00054 -0.00054 2.12385 D7 -0.97308 -0.00016 0.00000 -0.00242 -0.00242 -0.97550 D8 1.16892 -0.00019 0.00000 -0.00775 -0.00775 1.16117 D9 -2.98633 -0.00031 0.00000 -0.00797 -0.00798 -2.99431 D10 -3.11553 0.00004 0.00000 0.00012 0.00012 -3.11541 D11 -0.97353 0.00001 0.00000 -0.00521 -0.00521 -0.97874 D12 1.15441 -0.00011 0.00000 -0.00543 -0.00545 1.14897 D13 1.04455 -0.00022 0.00000 -0.00347 -0.00347 1.04109 D14 -3.09663 -0.00025 0.00000 -0.00880 -0.00880 -3.10543 D15 -0.96869 -0.00037 0.00000 -0.00901 -0.00903 -0.97773 D16 -1.15485 0.00004 0.00000 0.00181 0.00181 -1.15304 D17 3.07961 0.00004 0.00000 0.00191 0.00192 3.08152 D18 0.96004 0.00008 0.00000 0.00116 0.00116 0.96121 D19 1.00141 -0.00007 0.00000 0.00044 0.00044 1.00184 D20 -1.04732 -0.00008 0.00000 0.00054 0.00054 -1.04678 D21 3.11630 -0.00003 0.00000 -0.00021 -0.00021 3.11609 D22 3.11849 0.00013 0.00000 0.00410 0.00410 3.12259 D23 1.06977 0.00013 0.00000 0.00420 0.00420 1.07397 D24 -1.04979 0.00017 0.00000 0.00345 0.00345 -1.04635 D25 -3.14105 0.00000 0.00000 -0.00013 -0.00013 -3.14117 D26 0.01319 0.00002 0.00000 -0.00076 -0.00076 0.01243 D27 -1.02388 -0.00030 0.00000 -0.00265 -0.00265 -1.02653 D28 2.13035 -0.00028 0.00000 -0.00328 -0.00328 2.12708 D29 1.00455 0.00016 0.00000 0.00117 0.00117 1.00573 D30 -2.12440 0.00018 0.00000 0.00054 0.00054 -2.12385 D31 -1.16892 0.00019 0.00000 0.00775 0.00775 -1.16117 D32 0.97308 0.00016 0.00000 0.00242 0.00242 0.97550 D33 2.98633 0.00031 0.00000 0.00797 0.00798 2.99431 D34 0.97353 -0.00001 0.00000 0.00522 0.00521 0.97874 D35 3.11553 -0.00004 0.00000 -0.00012 -0.00012 3.11541 D36 -1.15441 0.00011 0.00000 0.00543 0.00545 -1.14897 D37 3.09663 0.00025 0.00000 0.00880 0.00880 3.10543 D38 -1.04455 0.00022 0.00000 0.00347 0.00347 -1.04109 D39 0.96869 0.00037 0.00000 0.00902 0.00903 0.97773 D40 -0.96004 -0.00008 0.00000 -0.00116 -0.00116 -0.96121 D41 1.15485 -0.00004 0.00000 -0.00181 -0.00181 1.15304 D42 -3.07960 -0.00004 0.00000 -0.00192 -0.00192 -3.08152 D43 -3.11630 0.00003 0.00000 0.00021 0.00021 -3.11609 D44 -1.00141 0.00007 0.00000 -0.00044 -0.00044 -1.00184 D45 1.04732 0.00008 0.00000 -0.00054 -0.00054 1.04678 D46 1.04979 -0.00017 0.00000 -0.00345 -0.00345 1.04635 D47 -3.11849 -0.00013 0.00000 -0.00410 -0.00410 -3.12259 D48 -1.06977 -0.00013 0.00000 -0.00420 -0.00420 -1.07397 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.12800 0.00002 0.00000 -0.00067 -0.00068 -3.12867 D51 3.12800 -0.00002 0.00000 0.00067 0.00068 3.12867 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12638 0.00028 0.00000 0.00577 0.00576 -2.12062 D55 2.10583 0.00068 0.00000 0.01073 0.01072 2.11655 D56 2.12638 -0.00028 0.00000 -0.00577 -0.00576 2.12062 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.05097 0.00040 0.00000 0.00496 0.00495 -2.04602 D59 -2.10583 -0.00068 0.00000 -0.01073 -0.01072 -2.11655 D60 2.05097 -0.00040 0.00000 -0.00496 -0.00496 2.04602 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.07542 0.00006 0.00000 0.01520 0.01519 1.09061 D63 -2.07673 -0.00023 0.00000 -0.01651 -0.01652 -2.09326 D64 -1.05983 0.00013 0.00000 0.01549 0.01549 -1.04434 D65 2.07120 -0.00016 0.00000 -0.01623 -0.01622 2.05498 D66 -3.13768 0.00018 0.00000 0.01994 0.01995 -3.11773 D67 -0.00664 -0.00011 0.00000 -0.01178 -0.01177 -0.01841 D68 -1.07542 -0.00006 0.00000 -0.01520 -0.01519 -1.09061 D69 2.07673 0.00023 0.00000 0.01651 0.01653 2.09326 D70 3.13768 -0.00018 0.00000 -0.01994 -0.01995 3.11773 D71 0.00664 0.00011 0.00000 0.01178 0.01177 0.01841 D72 1.05983 -0.00013 0.00000 -0.01549 -0.01549 1.04434 D73 -2.07121 0.00016 0.00000 0.01623 0.01622 -2.05498 D74 0.01117 0.00019 0.00000 0.01982 0.01981 0.03099 D75 -3.13897 -0.00004 0.00000 -0.00585 -0.00584 3.13838 D76 -0.01117 -0.00019 0.00000 -0.01982 -0.01981 -0.03099 D77 3.13897 0.00004 0.00000 0.00585 0.00584 -3.13838 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.10165 0.00001 0.00000 0.00075 0.00076 -2.10089 D80 2.10834 0.00001 0.00000 0.00094 0.00094 2.10928 D81 2.10165 -0.00001 0.00000 -0.00075 -0.00076 2.10089 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.07320 0.00000 0.00000 0.00019 0.00019 -2.07301 D84 -2.10834 -0.00001 0.00000 -0.00094 -0.00094 -2.10928 D85 2.07320 0.00000 0.00000 -0.00019 -0.00019 2.07301 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.048446 0.001800 NO RMS Displacement 0.011295 0.001200 NO Predicted change in Energy=-5.754504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188339 1.289459 -0.029237 2 6 0 -1.188340 -1.289457 -0.029239 3 6 0 -2.405478 -0.672118 -0.661292 4 6 0 -2.405477 0.672121 -0.661291 5 1 0 -1.215922 2.407154 -0.044048 6 1 0 -1.215925 -2.407153 -0.044052 7 1 0 -3.194580 -1.316146 -1.058211 8 1 0 -3.194578 1.316151 -1.058209 9 6 0 0.026037 -0.774372 -0.818626 10 1 0 -0.001714 -1.180519 -1.862480 11 6 0 0.026038 0.774373 -0.818625 12 1 0 -0.001713 1.180522 -1.862479 13 6 0 1.347037 -1.142961 -0.182719 14 6 0 1.347039 1.142960 -0.182717 15 8 0 1.890653 2.208766 0.055420 16 8 0 1.890651 -2.208768 0.055416 17 8 0 2.083225 -0.000002 0.145009 18 6 0 -1.100907 0.762652 1.410519 19 1 0 -1.972571 1.151222 1.995090 20 1 0 -0.168293 1.153805 1.893484 21 6 0 -1.100908 -0.762652 1.410518 22 1 0 -1.972572 -1.151223 1.995088 23 1 0 -0.168294 -1.153808 1.893482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578916 0.000000 3 C 2.393471 1.504002 0.000000 4 C 1.504002 2.393471 1.344239 0.000000 5 H 1.118134 3.696744 3.358266 2.192343 0.000000 6 H 3.696744 1.118134 2.192343 3.358266 4.814307 7 H 3.445717 2.254882 1.093160 2.175646 4.336655 8 H 2.254882 3.445717 2.175646 1.093160 2.476670 9 C 2.521357 1.537257 2.438745 2.833612 3.502077 10 H 3.296915 2.186486 2.734850 3.263925 4.201475 11 C 1.537256 2.521357 2.833612 2.438745 2.192808 12 H 2.186486 3.296915 3.263925 2.734850 2.507114 13 C 3.516867 2.544240 3.812099 4.195822 4.380789 14 C 2.544240 3.516867 4.195822 3.812099 2.861151 15 O 3.214418 4.661002 5.222060 4.618624 3.114492 16 O 4.661001 3.214418 4.618624 5.222060 5.564838 17 O 3.520824 3.520824 4.609806 4.609806 4.088338 18 C 1.535601 2.508326 2.837758 2.449999 2.198495 19 H 2.175323 3.266472 3.250898 2.733735 2.511566 20 H 2.180769 3.272139 3.855629 3.429853 2.534253 21 C 2.508326 1.535601 2.449999 2.837758 3.489508 22 H 3.266472 2.175323 2.733735 3.250899 4.170448 23 H 3.272139 2.180769 3.429853 3.855629 4.187123 6 7 8 9 10 6 H 0.000000 7 H 2.476670 0.000000 8 H 4.336655 2.632297 0.000000 9 C 2.192808 3.274645 3.847084 0.000000 10 H 2.507114 3.295396 4.132142 1.120427 0.000000 11 C 3.502077 3.847084 3.274645 1.548745 2.216305 12 H 4.201475 4.132142 3.295396 2.216305 2.361040 13 C 2.861151 4.628474 5.238320 1.511713 2.154563 14 C 4.380789 5.238320 4.628474 2.413625 3.168484 15 O 5.564838 6.286873 5.281715 3.624894 4.329740 16 O 3.114492 5.281715 6.286873 2.509626 2.883864 17 O 4.088338 5.570925 5.570925 2.400055 3.125797 18 C 3.489508 3.847011 3.283967 2.932837 3.961901 19 H 4.170449 4.111430 3.292892 3.952131 4.919567 20 H 4.187123 4.896078 4.230515 3.333343 4.425391 21 C 2.198496 3.283967 3.847011 2.497844 3.477838 22 H 2.511567 3.292892 4.111430 3.471807 4.331971 23 H 2.534253 4.230515 4.896078 2.745408 3.759749 11 12 13 14 15 11 C 0.000000 12 H 1.120427 0.000000 13 C 2.413625 3.168484 0.000000 14 C 1.511713 2.154563 2.285921 0.000000 15 O 2.509626 2.883864 3.403866 1.219905 0.000000 16 O 3.624894 4.329740 1.219905 3.403866 4.417534 17 O 2.400055 3.125797 1.398476 1.398476 2.218956 18 C 2.497844 3.477838 3.487434 2.945415 3.588450 19 H 3.471807 4.331971 4.585403 3.970229 4.450305 20 H 2.745409 3.759750 3.447025 2.570400 2.954773 21 C 2.932837 3.961901 2.945416 3.487434 4.428889 22 H 3.952132 4.919567 3.970229 4.585403 5.475066 23 H 3.333342 4.425391 2.570400 3.447024 4.350246 16 17 18 19 20 16 O 0.000000 17 O 2.218955 0.000000 18 C 4.428889 3.510250 0.000000 19 H 5.475066 4.604085 1.119155 0.000000 20 H 4.350246 3.075349 1.120725 1.807139 0.000000 21 C 3.588450 3.510250 1.525304 2.182759 2.185369 22 H 4.450306 4.604085 2.182759 2.302445 2.928976 23 H 2.954772 3.075348 2.185369 2.928976 2.307613 21 22 23 21 C 0.000000 22 H 1.119155 0.000000 23 H 1.120725 1.807139 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.124010 -1.289458 -0.033801 2 6 0 1.124010 1.289458 -0.033801 3 6 0 2.341681 0.672119 -0.664826 4 6 0 2.341681 -0.672119 -0.664826 5 1 0 1.151606 -2.407153 -0.048589 6 1 0 1.151606 2.407153 -0.048589 7 1 0 3.131118 1.316149 -1.061078 8 1 0 3.131118 -1.316149 -1.061078 9 6 0 -0.089700 0.774373 -0.824214 10 1 0 -0.061067 1.180520 -1.868044 11 6 0 -0.089700 -0.774373 -0.824214 12 1 0 -0.061067 -1.180520 -1.868044 13 6 0 -1.411237 1.142961 -0.189422 14 6 0 -1.411237 -1.142961 -0.189422 15 8 0 -1.955052 -2.208767 0.048254 16 8 0 -1.955052 2.208767 0.048254 17 8 0 -2.147701 0.000000 0.137682 18 6 0 1.035361 -0.762652 1.405881 19 1 0 1.906531 -1.151222 1.991188 20 1 0 0.102340 -1.153807 1.888058 21 6 0 1.035361 0.762652 1.405881 22 1 0 1.906531 1.151222 1.991188 23 1 0 0.102340 1.153807 1.888058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960872 0.9013185 0.6733996 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.2285186188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\exoproductopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.003162 0.000000 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159870859408 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9966 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 0.000480798 -0.000211772 -0.000082465 2 6 0.000480833 0.000211824 -0.000082469 3 6 -0.000231304 0.000242490 -0.000159425 4 6 -0.000231280 -0.000242505 -0.000159417 5 1 0.000066881 -0.000038614 0.000030621 6 1 0.000066877 0.000038660 0.000030645 7 1 0.000000670 0.000020821 -0.000007053 8 1 0.000000660 -0.000020816 -0.000007052 9 6 -0.000466583 -0.000310063 0.001906014 10 1 0.000114859 -0.000257908 -0.000156701 11 6 -0.000466471 0.000310004 0.001906079 12 1 0.000114860 0.000257896 -0.000156670 13 6 0.000544503 0.000034845 -0.002218467 14 6 0.000544557 -0.000034663 -0.002218537 15 8 -0.000401399 -0.000083803 0.000725960 16 8 -0.000401334 0.000083543 0.000725960 17 8 -0.000664136 0.000000108 0.001000056 18 6 0.000270731 0.000127332 -0.000366577 19 1 -0.000030626 0.000040778 -0.000026411 20 1 -0.000016655 -0.000025101 -0.000145549 21 6 0.000270846 -0.000127327 -0.000366628 22 1 -0.000030636 -0.000040786 -0.000026409 23 1 -0.000016651 0.000025059 -0.000145505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002218537 RMS 0.000573913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883358 RMS 0.000193895 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.99D-06 DEPred=-5.75D-05 R= 1.04D-01 Trust test= 1.04D-01 RLast= 7.40D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00421 0.00617 0.00820 0.01006 0.01291 Eigenvalues --- 0.01727 0.01748 0.01973 0.02112 0.02863 Eigenvalues --- 0.03132 0.03571 0.04195 0.04470 0.04613 Eigenvalues --- 0.04888 0.05012 0.05204 0.05207 0.05371 Eigenvalues --- 0.05654 0.06126 0.07615 0.07760 0.07882 Eigenvalues --- 0.07907 0.07918 0.08778 0.09449 0.10612 Eigenvalues --- 0.12250 0.15793 0.16000 0.16004 0.19141 Eigenvalues --- 0.21083 0.24458 0.24693 0.24945 0.24982 Eigenvalues --- 0.26751 0.26788 0.28836 0.29038 0.29837 Eigenvalues --- 0.29916 0.31262 0.31456 0.31483 0.31489 Eigenvalues --- 0.31517 0.31650 0.31651 0.31751 0.31753 Eigenvalues --- 0.32868 0.34448 0.34448 0.42215 0.44562 Eigenvalues --- 0.50543 0.95436 0.95456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.92919835D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53240 0.46760 Iteration 1 RMS(Cart)= 0.00262694 RMS(Int)= 0.00003035 Iteration 2 RMS(Cart)= 0.00002736 RMS(Int)= 0.00001372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84215 0.00031 -0.00015 0.00074 0.00059 2.84274 R2 2.11297 -0.00004 0.00000 -0.00007 -0.00007 2.11290 R3 2.90499 -0.00088 -0.00074 -0.00020 -0.00094 2.90405 R4 2.90186 -0.00055 -0.00008 -0.00082 -0.00090 2.90096 R5 2.84215 0.00031 -0.00015 0.00074 0.00059 2.84274 R6 2.11297 -0.00004 0.00000 -0.00007 -0.00007 2.11290 R7 2.90499 -0.00088 -0.00074 -0.00020 -0.00094 2.90405 R8 2.90186 -0.00055 -0.00008 -0.00082 -0.00090 2.90096 R9 2.54024 -0.00013 -0.00018 0.00013 -0.00005 2.54019 R10 2.06577 -0.00001 0.00001 -0.00004 -0.00003 2.06575 R11 2.06577 -0.00001 0.00001 -0.00004 -0.00003 2.06575 R12 2.11730 0.00024 0.00003 0.00034 0.00037 2.11767 R13 2.92670 0.00029 0.00035 -0.00007 0.00028 2.92698 R14 2.85672 -0.00060 -0.00040 -0.00028 -0.00067 2.85605 R15 2.11730 0.00024 0.00003 0.00034 0.00037 2.11767 R16 2.85672 -0.00060 -0.00040 -0.00028 -0.00067 2.85605 R17 2.30529 -0.00011 -0.00002 -0.00002 -0.00004 2.30524 R18 2.64274 -0.00009 0.00000 -0.00009 -0.00009 2.64265 R19 2.30529 -0.00011 -0.00002 -0.00002 -0.00004 2.30524 R20 2.64274 -0.00009 0.00000 -0.00009 -0.00009 2.64265 R21 2.11490 0.00002 -0.00001 0.00006 0.00005 2.11495 R22 2.11786 -0.00009 0.00006 -0.00027 -0.00020 2.11766 R23 2.88241 -0.00004 0.00017 -0.00027 -0.00010 2.88230 R24 2.11490 0.00002 -0.00001 0.00006 0.00005 2.11495 R25 2.11786 -0.00009 0.00006 -0.00027 -0.00020 2.11766 A1 1.96576 -0.00002 0.00010 0.00018 0.00028 1.96604 A2 1.86080 0.00010 0.00169 -0.00273 -0.00104 1.85976 A3 1.87473 0.00015 0.00077 -0.00068 0.00009 1.87482 A4 1.92583 0.00002 -0.00001 -0.00013 -0.00014 1.92569 A5 1.93558 0.00002 0.00001 -0.00013 -0.00012 1.93546 A6 1.89814 -0.00028 -0.00260 0.00354 0.00094 1.89908 A7 1.96576 -0.00002 0.00010 0.00018 0.00028 1.96604 A8 1.86080 0.00010 0.00169 -0.00273 -0.00104 1.85976 A9 1.87473 0.00015 0.00078 -0.00068 0.00009 1.87482 A10 1.92583 0.00002 -0.00001 -0.00013 -0.00014 1.92569 A11 1.93558 0.00002 0.00001 -0.00013 -0.00012 1.93546 A12 1.89814 -0.00028 -0.00260 0.00354 0.00094 1.89908 A13 1.99376 -0.00006 0.00004 -0.00015 -0.00011 1.99365 A14 2.08856 0.00005 -0.00002 0.00014 0.00012 2.08868 A15 2.20080 0.00001 -0.00003 0.00002 -0.00001 2.20079 A16 1.99376 -0.00006 0.00004 -0.00015 -0.00011 1.99365 A17 2.08856 0.00005 -0.00002 0.00014 0.00012 2.08868 A18 2.20080 0.00001 -0.00003 0.00002 -0.00001 2.20079 A19 1.91493 -0.00007 0.00150 -0.00322 -0.00172 1.91322 A20 1.91247 0.00002 0.00001 0.00003 0.00004 1.91252 A21 1.97425 0.00006 -0.00423 0.00813 0.00390 1.97815 A22 1.94174 0.00009 0.00121 -0.00110 0.00011 1.94185 A23 1.90198 -0.00008 0.00150 -0.00379 -0.00229 1.89969 A24 1.81710 0.00000 -0.00007 0.00013 0.00007 1.81717 A25 1.91247 0.00002 0.00001 0.00003 0.00004 1.91252 A26 1.91493 -0.00007 0.00150 -0.00322 -0.00172 1.91322 A27 1.97425 0.00006 -0.00423 0.00813 0.00390 1.97815 A28 1.94174 0.00009 0.00121 -0.00110 0.00011 1.94185 A29 1.81710 0.00000 -0.00007 0.00013 0.00007 1.81717 A30 1.90198 -0.00008 0.00150 -0.00379 -0.00229 1.89969 A31 2.32477 0.00004 -0.00031 0.00102 0.00064 2.32540 A32 1.93833 -0.00003 0.00026 -0.00024 -0.00003 1.93830 A33 2.01941 0.00001 0.00034 -0.00024 0.00002 2.01944 A34 2.32477 0.00004 -0.00031 0.00102 0.00064 2.32540 A35 1.93833 -0.00003 0.00026 -0.00024 -0.00003 1.93830 A36 2.01941 0.00001 0.00034 -0.00024 0.00002 2.01944 A37 1.91339 0.00008 -0.00016 0.00044 0.00032 1.91370 A38 1.90316 -0.00003 0.00023 -0.00046 -0.00023 1.90292 A39 1.90889 -0.00008 -0.00027 -0.00011 -0.00038 1.90851 A40 1.92097 0.00004 -0.00004 0.00015 0.00011 1.92108 A41 1.87744 0.00004 0.00006 0.00020 0.00026 1.87769 A42 1.92538 -0.00002 0.00015 0.00007 0.00021 1.92559 A43 1.92732 0.00004 -0.00013 0.00015 0.00002 1.92734 A44 1.92097 0.00004 -0.00004 0.00015 0.00011 1.92108 A45 1.90316 -0.00003 0.00023 -0.00046 -0.00023 1.90292 A46 1.90889 -0.00008 -0.00027 -0.00011 -0.00038 1.90851 A47 1.92538 -0.00002 0.00015 0.00007 0.00021 1.92559 A48 1.92732 0.00004 -0.00013 0.00015 0.00002 1.92734 A49 1.87744 0.00004 0.00006 0.00020 0.00026 1.87769 D1 3.14117 0.00001 -0.00006 0.00011 0.00005 3.14123 D2 -0.01243 0.00000 -0.00035 0.00075 0.00040 -0.01203 D3 1.02653 -0.00007 -0.00124 0.00199 0.00075 1.02728 D4 -2.12708 -0.00008 -0.00153 0.00263 0.00109 -2.12598 D5 -1.00573 0.00013 0.00055 -0.00041 0.00014 -1.00559 D6 2.12385 0.00011 0.00025 0.00023 0.00048 2.12433 D7 -0.97550 0.00001 0.00113 -0.00189 -0.00076 -0.97626 D8 1.16117 0.00009 0.00362 -0.00533 -0.00171 1.15947 D9 -2.99431 -0.00003 0.00373 -0.00695 -0.00322 -2.99753 D10 -3.11541 -0.00004 -0.00006 -0.00031 -0.00037 -3.11577 D11 -0.97874 0.00004 0.00244 -0.00375 -0.00131 -0.98005 D12 1.14897 -0.00008 0.00255 -0.00537 -0.00283 1.14614 D13 1.04109 0.00010 0.00162 -0.00236 -0.00074 1.04035 D14 -3.10543 0.00018 0.00411 -0.00580 -0.00168 -3.10711 D15 -0.97773 0.00006 0.00422 -0.00742 -0.00319 -0.98092 D16 -1.15304 -0.00004 -0.00085 0.00066 -0.00018 -1.15322 D17 3.08152 -0.00003 -0.00090 0.00075 -0.00014 3.08138 D18 0.96121 -0.00006 -0.00054 0.00055 0.00000 0.96121 D19 1.00184 0.00004 -0.00020 0.00035 0.00015 1.00199 D20 -1.04678 0.00006 -0.00025 0.00044 0.00019 -1.04659 D21 3.11609 0.00003 0.00010 0.00023 0.00033 3.11642 D22 3.12259 -0.00010 -0.00192 0.00243 0.00052 3.12310 D23 1.07397 -0.00009 -0.00196 0.00252 0.00056 1.07452 D24 -1.04635 -0.00011 -0.00161 0.00232 0.00070 -1.04565 D25 -3.14117 -0.00001 0.00006 -0.00011 -0.00005 -3.14123 D26 0.01243 0.00000 0.00035 -0.00075 -0.00040 0.01203 D27 -1.02653 0.00007 0.00124 -0.00199 -0.00075 -1.02728 D28 2.12708 0.00008 0.00153 -0.00263 -0.00109 2.12598 D29 1.00573 -0.00013 -0.00055 0.00041 -0.00014 1.00559 D30 -2.12385 -0.00011 -0.00025 -0.00023 -0.00048 -2.12433 D31 -1.16117 -0.00009 -0.00362 0.00533 0.00171 -1.15947 D32 0.97550 -0.00001 -0.00113 0.00189 0.00076 0.97626 D33 2.99431 0.00003 -0.00373 0.00695 0.00322 2.99753 D34 0.97874 -0.00004 -0.00244 0.00375 0.00131 0.98005 D35 3.11541 0.00004 0.00006 0.00031 0.00037 3.11577 D36 -1.14897 0.00008 -0.00255 0.00537 0.00283 -1.14614 D37 3.10543 -0.00018 -0.00412 0.00580 0.00168 3.10711 D38 -1.04109 -0.00010 -0.00162 0.00236 0.00074 -1.04035 D39 0.97773 -0.00006 -0.00422 0.00742 0.00319 0.98092 D40 -0.96121 0.00006 0.00054 -0.00055 0.00000 -0.96121 D41 1.15304 0.00004 0.00085 -0.00066 0.00018 1.15322 D42 -3.08152 0.00003 0.00090 -0.00075 0.00014 -3.08138 D43 -3.11609 -0.00003 -0.00010 -0.00023 -0.00033 -3.11642 D44 -1.00184 -0.00004 0.00020 -0.00035 -0.00015 -1.00199 D45 1.04678 -0.00006 0.00025 -0.00044 -0.00019 1.04659 D46 1.04635 0.00011 0.00161 -0.00232 -0.00070 1.04565 D47 -3.12259 0.00010 0.00191 -0.00243 -0.00052 -3.12310 D48 -1.07397 0.00009 0.00196 -0.00252 -0.00056 -1.07452 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.12867 0.00002 0.00032 -0.00069 -0.00037 -3.12905 D51 3.12867 -0.00002 -0.00032 0.00069 0.00037 3.12905 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12062 0.00002 -0.00269 0.00475 0.00205 -2.11856 D55 2.11655 0.00007 -0.00501 0.00966 0.00465 2.12120 D56 2.12062 -0.00002 0.00270 -0.00475 -0.00205 2.11856 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.04602 0.00006 -0.00232 0.00492 0.00260 -2.04342 D59 -2.11655 -0.00007 0.00501 -0.00967 -0.00465 -2.12120 D60 2.04602 -0.00006 0.00232 -0.00492 -0.00260 2.04342 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.09061 -0.00049 -0.00710 -0.01727 -0.02438 1.06623 D63 -2.09326 0.00021 0.00773 -0.00057 0.00715 -2.08610 D64 -1.04434 -0.00037 -0.00725 -0.01591 -0.02316 -1.06750 D65 2.05498 0.00033 0.00759 0.00079 0.00837 2.06335 D66 -3.11773 -0.00043 -0.00933 -0.01290 -0.02224 -3.13997 D67 -0.01841 0.00027 0.00550 0.00379 0.00929 -0.00912 D68 -1.09061 0.00049 0.00710 0.01727 0.02438 -1.06623 D69 2.09326 -0.00021 -0.00773 0.00057 -0.00715 2.08610 D70 3.11773 0.00043 0.00933 0.01291 0.02224 3.13997 D71 0.01841 -0.00027 -0.00550 -0.00379 -0.00929 0.00912 D72 1.04434 0.00037 0.00725 0.01591 0.02316 1.06750 D73 -2.05498 -0.00033 -0.00759 -0.00079 -0.00837 -2.06335 D74 0.03099 -0.00045 -0.00926 -0.00638 -0.01564 0.01535 D75 3.13838 0.00012 0.00273 0.00716 0.00987 -3.13493 D76 -0.03099 0.00045 0.00926 0.00638 0.01564 -0.01535 D77 -3.13838 -0.00012 -0.00273 -0.00716 -0.00988 3.13493 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.10089 0.00002 -0.00035 0.00043 0.00008 -2.10081 D80 2.10928 -0.00005 -0.00044 0.00006 -0.00038 2.10890 D81 2.10089 -0.00002 0.00035 -0.00043 -0.00008 2.10081 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.07301 -0.00006 -0.00009 -0.00038 -0.00046 -2.07348 D84 -2.10928 0.00005 0.00044 -0.00005 0.00039 -2.10890 D85 2.07301 0.00006 0.00009 0.00038 0.00046 2.07348 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.014339 0.001800 NO RMS Displacement 0.002628 0.001200 NO Predicted change in Energy=-4.746186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187487 1.289427 -0.028575 2 6 0 -1.187488 -1.289426 -0.028577 3 6 0 -2.404616 -0.672104 -0.661406 4 6 0 -2.404615 0.672108 -0.661405 5 1 0 -1.214702 2.407097 -0.043150 6 1 0 -1.214705 -2.407096 -0.043154 7 1 0 -3.193363 -1.316120 -1.059013 8 1 0 -3.193361 1.316125 -1.059012 9 6 0 0.025790 -0.774446 -0.818750 10 1 0 -0.005018 -1.180782 -1.862657 11 6 0 0.025791 0.774447 -0.818749 12 1 0 -0.005017 1.180785 -1.862655 13 6 0 1.349945 -1.143050 -0.190306 14 6 0 1.349947 1.143049 -0.190304 15 8 0 1.886867 2.208744 0.062922 16 8 0 1.886865 -2.208746 0.062918 17 8 0 2.082788 -0.000002 0.144331 18 6 0 -1.100635 0.762624 1.410709 19 1 0 -1.972521 1.151428 1.994845 20 1 0 -0.168116 1.153763 1.893621 21 6 0 -1.100636 -0.762625 1.410707 22 1 0 -1.972523 -1.151429 1.994843 23 1 0 -0.168118 -1.153766 1.893619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578853 0.000000 3 C 2.393634 1.504314 0.000000 4 C 1.504314 2.393634 1.344212 0.000000 5 H 1.118096 3.696651 3.358514 2.192788 0.000000 6 H 3.696652 1.118096 2.192788 3.358514 4.814193 7 H 3.445899 2.255226 1.093146 2.175607 4.336982 8 H 2.255226 3.445899 2.175607 1.093146 2.477354 9 C 2.521109 1.536757 2.437643 2.832692 3.501798 10 H 3.296061 2.184923 2.731268 3.261023 4.200811 11 C 1.536757 2.521109 2.832692 2.437643 2.192241 12 H 2.184923 3.296062 3.261024 2.731269 2.505550 13 C 3.518759 2.546792 3.813195 4.196839 4.382079 14 C 2.546792 3.518759 4.196839 3.813195 2.863022 15 O 3.210166 4.658028 5.219269 4.615487 3.109715 16 O 4.658028 3.210166 4.615487 5.219269 5.562102 17 O 3.519548 3.519548 4.608441 4.608441 4.086895 18 C 1.535122 2.507986 2.837688 2.449941 2.197955 19 H 2.174753 3.266233 3.250791 2.733517 2.510860 20 H 2.179990 3.271564 3.855371 3.429589 2.533233 21 C 2.507986 1.535123 2.449941 2.837687 3.489104 22 H 3.266233 2.174753 2.733517 3.250791 4.170229 23 H 3.271564 2.179990 3.429588 3.855371 4.186425 6 7 8 9 10 6 H 0.000000 7 H 2.477355 0.000000 8 H 4.336983 2.632245 0.000000 9 C 2.192242 3.273237 3.845926 0.000000 10 H 2.505550 3.290851 4.128670 1.120624 0.000000 11 C 3.501799 3.845926 3.273237 1.548893 2.216667 12 H 4.200812 4.128671 3.290851 2.216667 2.361567 13 C 2.863023 4.628850 5.238686 1.511357 2.152698 14 C 4.382079 5.238685 4.628850 2.413529 3.167472 15 O 5.562102 6.284277 5.278657 3.624966 4.333125 16 O 3.109716 5.278658 6.284277 2.509613 2.888559 17 O 4.086895 5.569378 5.569378 2.399694 3.127487 18 C 3.489105 3.847104 3.284111 2.932901 3.961329 19 H 4.170230 4.111605 3.292964 3.952032 4.918393 20 H 4.186426 4.895967 4.230427 3.333549 4.425644 21 C 2.197956 3.284110 3.847104 2.497891 3.477089 22 H 2.510860 3.292964 4.111605 3.471553 4.330386 23 H 2.533233 4.230426 4.895966 2.745620 3.759912 11 12 13 14 15 11 C 0.000000 12 H 1.120624 0.000000 13 C 2.413529 3.167473 0.000000 14 C 1.511357 2.152698 2.286099 0.000000 15 O 2.509613 2.888559 3.403959 1.219883 0.000000 16 O 3.624966 4.333125 1.219883 3.403958 4.417491 17 O 2.399694 3.127487 1.398428 1.398428 2.218912 18 C 2.497891 3.477089 3.492877 2.951833 3.582312 19 H 3.471553 4.330386 4.591111 3.976649 4.443548 20 H 2.745621 3.759913 3.452914 2.578250 2.947439 21 C 2.932900 3.961329 2.951833 3.492877 4.423882 22 H 3.952032 4.918394 3.976650 4.591111 5.469732 23 H 3.333549 4.425644 2.578250 3.452913 4.345214 16 17 18 19 20 16 O 0.000000 17 O 2.218911 0.000000 18 C 4.423883 3.509914 0.000000 19 H 5.469733 4.603881 1.119182 0.000000 20 H 4.345215 3.075346 1.120619 1.807244 0.000000 21 C 3.582313 3.509914 1.525249 2.182887 2.185255 22 H 4.443549 4.603881 2.182888 2.302857 2.929170 23 H 2.947440 3.075346 2.185255 2.929170 2.307529 21 22 23 21 C 0.000000 22 H 1.119182 0.000000 23 H 1.120619 1.807244 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.123072 -1.289426 -0.032913 2 6 0 1.123071 1.289427 -0.032912 3 6 0 2.341044 0.672107 -0.664116 4 6 0 2.341044 -0.672106 -0.664116 5 1 0 1.150308 -2.407096 -0.047453 6 1 0 1.150307 2.407097 -0.047452 7 1 0 3.130321 1.316123 -1.060669 8 1 0 3.130321 -1.316121 -1.060670 9 6 0 -0.089150 0.774447 -0.824707 10 1 0 -0.056947 1.180784 -1.868571 11 6 0 -0.089149 -0.774446 -0.824707 12 1 0 -0.056947 -1.180783 -1.868572 13 6 0 -1.414144 1.143049 -0.198032 14 6 0 -1.414143 -1.143050 -0.198032 15 8 0 -1.951401 -2.208746 0.054476 16 8 0 -1.951402 2.208745 0.054476 17 8 0 -2.147432 0.000000 0.135625 18 6 0 1.034298 -0.762625 1.406253 19 1 0 1.905403 -1.151428 1.991553 20 1 0 0.101134 -1.153765 1.887919 21 6 0 1.034297 0.762624 1.406254 22 1 0 1.905402 1.151428 1.991554 23 1 0 0.101134 1.153764 1.887919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956934 0.9019060 0.6738296 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.2618612881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\exoproductopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159895771310 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9966 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 0.000396543 -0.000074983 -0.000115094 2 6 0.000396488 0.000074807 -0.000115040 3 6 -0.000175669 0.000183340 -0.000101292 4 6 -0.000175639 -0.000183376 -0.000101279 5 1 0.000024082 0.000010536 0.000019502 6 1 0.000024099 -0.000010258 0.000019498 7 1 0.000006489 0.000005407 0.000015185 8 1 0.000006461 -0.000005379 0.000015179 9 6 0.000150547 -0.000231826 0.000328207 10 1 -0.000020481 -0.000108111 -0.000262711 11 6 0.000150627 0.000231798 0.000328139 12 1 -0.000020491 0.000108042 -0.000262557 13 6 -0.000889987 0.000046558 0.000950590 14 6 -0.000889692 -0.000046127 0.000950755 15 8 0.000083273 -0.000045512 -0.000294947 16 8 0.000083469 0.000044965 -0.000294833 17 8 0.000252063 0.000000192 -0.000571304 18 6 0.000264871 0.000097020 -0.000171997 19 1 -0.000016820 0.000013899 0.000006599 20 1 0.000050809 -0.000013056 -0.000088614 21 6 0.000264671 -0.000097131 -0.000171966 22 1 -0.000016704 -0.000013805 0.000006483 23 1 0.000050996 0.000013000 -0.000088504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950755 RMS 0.000275904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714644 RMS 0.000149720 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.49D-05 DEPred=-4.75D-05 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 5.0454D-01 2.0249D-01 Trust test= 5.25D-01 RLast= 6.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 Eigenvalues --- 0.00421 0.00617 0.00817 0.01013 0.01291 Eigenvalues --- 0.01727 0.01973 0.02032 0.02688 0.03058 Eigenvalues --- 0.03130 0.03567 0.04195 0.04469 0.04721 Eigenvalues --- 0.04957 0.05012 0.05198 0.05205 0.05352 Eigenvalues --- 0.05657 0.06143 0.07610 0.07825 0.07882 Eigenvalues --- 0.07904 0.08038 0.08794 0.09530 0.10607 Eigenvalues --- 0.12420 0.15818 0.16000 0.16005 0.19143 Eigenvalues --- 0.21295 0.24519 0.24706 0.24919 0.24999 Eigenvalues --- 0.26752 0.26796 0.28834 0.29071 0.29839 Eigenvalues --- 0.30073 0.31252 0.31451 0.31483 0.31496 Eigenvalues --- 0.31517 0.31650 0.31651 0.31753 0.31756 Eigenvalues --- 0.34447 0.34448 0.35234 0.42175 0.44567 Eigenvalues --- 0.50487 0.95436 0.95461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.51631177D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52912 0.26308 0.20780 Iteration 1 RMS(Cart)= 0.00226479 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84274 0.00026 -0.00034 0.00065 0.00031 2.84305 R2 2.11290 0.00001 0.00004 -0.00003 0.00001 2.11290 R3 2.90405 -0.00071 0.00011 -0.00167 -0.00155 2.90250 R4 2.90096 -0.00026 0.00039 -0.00091 -0.00053 2.90044 R5 2.84274 0.00026 -0.00034 0.00065 0.00031 2.84305 R6 2.11290 0.00001 0.00003 -0.00003 0.00001 2.11290 R7 2.90405 -0.00071 0.00011 -0.00167 -0.00155 2.90250 R8 2.90096 -0.00026 0.00039 -0.00091 -0.00053 2.90044 R9 2.54019 0.00002 -0.00006 -0.00018 -0.00023 2.53996 R10 2.06575 -0.00001 0.00002 -0.00004 -0.00002 2.06573 R11 2.06575 -0.00001 0.00002 -0.00004 -0.00002 2.06573 R12 2.11767 0.00028 -0.00016 0.00068 0.00052 2.11820 R13 2.92698 0.00002 0.00003 0.00051 0.00052 2.92751 R14 2.85605 -0.00048 0.00014 -0.00109 -0.00095 2.85510 R15 2.11767 0.00028 -0.00016 0.00068 0.00052 2.11820 R16 2.85605 -0.00048 0.00014 -0.00109 -0.00095 2.85510 R17 2.30524 -0.00006 0.00001 -0.00006 -0.00005 2.30520 R18 2.64265 0.00005 0.00004 -0.00010 -0.00005 2.64260 R19 2.30524 -0.00006 0.00001 -0.00006 -0.00005 2.30520 R20 2.64265 0.00005 0.00004 -0.00010 -0.00005 2.64260 R21 2.11495 0.00002 -0.00003 0.00007 0.00004 2.11499 R22 2.11766 0.00000 0.00012 -0.00013 -0.00001 2.11765 R23 2.88230 0.00000 0.00012 0.00011 0.00024 2.88254 R24 2.11495 0.00002 -0.00003 0.00007 0.00004 2.11499 R25 2.11766 0.00000 0.00012 -0.00013 -0.00001 2.11765 A1 1.96604 -0.00002 -0.00009 0.00039 0.00031 1.96635 A2 1.85976 0.00012 0.00124 -0.00013 0.00111 1.86087 A3 1.87482 0.00017 0.00030 0.00068 0.00098 1.87580 A4 1.92569 0.00008 0.00006 -0.00004 0.00002 1.92572 A5 1.93546 0.00002 0.00006 -0.00010 -0.00004 1.93542 A6 1.89908 -0.00038 -0.00160 -0.00083 -0.00243 1.89665 A7 1.96604 -0.00002 -0.00009 0.00039 0.00031 1.96635 A8 1.85976 0.00012 0.00124 -0.00013 0.00111 1.86087 A9 1.87482 0.00017 0.00030 0.00068 0.00098 1.87580 A10 1.92569 0.00008 0.00006 -0.00004 0.00002 1.92572 A11 1.93546 0.00002 0.00006 -0.00010 -0.00004 1.93542 A12 1.89908 -0.00038 -0.00160 -0.00083 -0.00243 1.89665 A13 1.99365 -0.00004 0.00007 -0.00004 0.00003 1.99368 A14 2.08868 0.00002 -0.00006 0.00004 -0.00002 2.08866 A15 2.20079 0.00003 -0.00001 -0.00001 -0.00002 2.20077 A16 1.99365 -0.00004 0.00007 -0.00004 0.00003 1.99368 A17 2.08868 0.00002 -0.00006 0.00004 -0.00002 2.08866 A18 2.20079 0.00003 -0.00001 -0.00001 -0.00002 2.20077 A19 1.91322 0.00007 0.00148 -0.00069 0.00078 1.91400 A20 1.91252 0.00008 -0.00002 0.00014 0.00013 1.91265 A21 1.97815 -0.00027 -0.00371 0.00144 -0.00227 1.97588 A22 1.94185 -0.00008 0.00048 0.00018 0.00067 1.94252 A23 1.89969 0.00013 0.00175 -0.00104 0.00070 1.90040 A24 1.81717 0.00006 -0.00007 0.00002 -0.00005 1.81712 A25 1.91252 0.00008 -0.00002 0.00014 0.00013 1.91265 A26 1.91322 0.00007 0.00148 -0.00069 0.00078 1.91400 A27 1.97815 -0.00027 -0.00371 0.00144 -0.00227 1.97588 A28 1.94185 -0.00008 0.00048 0.00018 0.00067 1.94252 A29 1.81717 0.00006 -0.00007 0.00002 -0.00005 1.81712 A30 1.89969 0.00013 0.00175 -0.00104 0.00070 1.90040 A31 2.32540 0.00000 -0.00044 0.00025 -0.00016 2.32524 A32 1.93830 -0.00006 0.00013 -0.00012 0.00002 1.93832 A33 2.01944 0.00005 0.00014 -0.00014 0.00003 2.01947 A34 2.32540 0.00000 -0.00044 0.00025 -0.00016 2.32524 A35 1.93830 -0.00006 0.00013 -0.00012 0.00002 1.93832 A36 2.01944 0.00005 0.00014 -0.00014 0.00003 2.01947 A37 1.91370 0.00000 -0.00022 0.00015 -0.00008 1.91362 A38 1.90292 0.00001 0.00021 0.00000 0.00021 1.90313 A39 1.90851 -0.00007 0.00006 -0.00068 -0.00063 1.90788 A40 1.92108 0.00003 -0.00007 0.00012 0.00006 1.92114 A41 1.87769 0.00003 -0.00009 0.00039 0.00029 1.87798 A42 1.92559 -0.00004 -0.00003 0.00032 0.00029 1.92588 A43 1.92734 0.00004 -0.00007 -0.00015 -0.00022 1.92713 A44 1.92108 0.00003 -0.00007 0.00012 0.00006 1.92114 A45 1.90292 0.00001 0.00021 0.00000 0.00021 1.90313 A46 1.90851 -0.00007 0.00006 -0.00068 -0.00063 1.90788 A47 1.92559 -0.00004 -0.00003 0.00032 0.00029 1.92588 A48 1.92734 0.00004 -0.00007 -0.00015 -0.00022 1.92713 A49 1.87769 0.00003 -0.00009 0.00039 0.00029 1.87798 D1 3.14123 0.00000 -0.00005 0.00004 -0.00001 3.14121 D2 -0.01203 0.00000 -0.00034 0.00013 -0.00022 -0.01225 D3 1.02728 -0.00016 -0.00090 -0.00006 -0.00097 1.02631 D4 -2.12598 -0.00016 -0.00120 0.00003 -0.00117 -2.12715 D5 -1.00559 0.00013 0.00018 0.00063 0.00081 -1.00478 D6 2.12433 0.00014 -0.00011 0.00072 0.00061 2.12494 D7 -0.97626 0.00007 0.00086 -0.00004 0.00082 -0.97544 D8 1.15947 0.00007 0.00241 -0.00017 0.00224 1.16171 D9 -2.99753 0.00011 0.00318 -0.00102 0.00216 -2.99537 D10 -3.11577 -0.00002 0.00015 -0.00042 -0.00027 -3.11604 D11 -0.98005 -0.00003 0.00170 -0.00055 0.00115 -0.97890 D12 1.14614 0.00002 0.00246 -0.00140 0.00107 1.14721 D13 1.04035 0.00014 0.00107 0.00027 0.00134 1.04169 D14 -3.10711 0.00014 0.00262 0.00014 0.00276 -3.10435 D15 -0.98092 0.00018 0.00338 -0.00071 0.00268 -0.97824 D16 -1.15322 -0.00005 -0.00029 -0.00096 -0.00125 -1.15447 D17 3.08138 -0.00005 -0.00033 -0.00103 -0.00136 3.08002 D18 0.96121 -0.00008 -0.00024 -0.00048 -0.00073 0.96048 D19 1.00199 0.00005 -0.00016 -0.00008 -0.00024 1.00175 D20 -1.04659 0.00005 -0.00020 -0.00016 -0.00035 -1.04695 D21 3.11642 0.00002 -0.00011 0.00039 0.00028 3.11670 D22 3.12310 -0.00008 -0.00109 -0.00074 -0.00183 3.12127 D23 1.07452 -0.00009 -0.00113 -0.00081 -0.00195 1.07257 D24 -1.04565 -0.00011 -0.00105 -0.00027 -0.00131 -1.04696 D25 -3.14123 0.00000 0.00005 -0.00004 0.00001 -3.14121 D26 0.01203 0.00000 0.00034 -0.00013 0.00022 0.01225 D27 -1.02728 0.00016 0.00090 0.00006 0.00097 -1.02631 D28 2.12598 0.00016 0.00120 -0.00003 0.00117 2.12715 D29 1.00559 -0.00013 -0.00018 -0.00063 -0.00081 1.00478 D30 -2.12433 -0.00014 0.00011 -0.00072 -0.00061 -2.12494 D31 -1.15947 -0.00007 -0.00241 0.00017 -0.00224 -1.16171 D32 0.97626 -0.00007 -0.00086 0.00004 -0.00082 0.97544 D33 2.99753 -0.00011 -0.00318 0.00102 -0.00216 2.99537 D34 0.98005 0.00003 -0.00170 0.00055 -0.00115 0.97890 D35 3.11577 0.00002 -0.00015 0.00042 0.00027 3.11604 D36 -1.14614 -0.00002 -0.00246 0.00140 -0.00107 -1.14721 D37 3.10711 -0.00014 -0.00262 -0.00014 -0.00276 3.10435 D38 -1.04035 -0.00014 -0.00107 -0.00027 -0.00134 -1.04169 D39 0.98092 -0.00018 -0.00338 0.00071 -0.00268 0.97824 D40 -0.96121 0.00008 0.00024 0.00048 0.00073 -0.96048 D41 1.15322 0.00005 0.00029 0.00096 0.00125 1.15447 D42 -3.08138 0.00005 0.00033 0.00103 0.00136 -3.08002 D43 -3.11642 -0.00002 0.00011 -0.00039 -0.00028 -3.11670 D44 -1.00199 -0.00005 0.00016 0.00008 0.00024 -1.00175 D45 1.04659 -0.00005 0.00020 0.00016 0.00035 1.04695 D46 1.04565 0.00011 0.00105 0.00027 0.00131 1.04696 D47 -3.12310 0.00008 0.00109 0.00074 0.00183 -3.12127 D48 -1.07452 0.00009 0.00113 0.00081 0.00195 -1.07257 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.12905 0.00000 0.00032 -0.00010 0.00022 -3.12883 D51 3.12905 0.00000 -0.00032 0.00010 -0.00022 3.12883 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11856 -0.00009 -0.00216 0.00065 -0.00151 -2.12007 D55 2.12120 -0.00024 -0.00442 0.00178 -0.00263 2.11857 D56 2.11856 0.00009 0.00217 -0.00065 0.00151 2.12007 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.04342 -0.00015 -0.00225 0.00112 -0.00112 -2.04455 D59 -2.12120 0.00024 0.00442 -0.00178 0.00263 -2.11857 D60 2.04342 0.00015 0.00225 -0.00112 0.00113 2.04455 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.06623 0.00017 0.00832 -0.00170 0.00663 1.07286 D63 -2.08610 -0.00013 0.00007 -0.00295 -0.00288 -2.08898 D64 -1.06750 0.00016 0.00769 -0.00103 0.00666 -1.06084 D65 2.06335 -0.00014 -0.00057 -0.00229 -0.00286 2.06050 D66 -3.13997 0.00016 0.00633 -0.00076 0.00557 -3.13440 D67 -0.00912 -0.00013 -0.00193 -0.00201 -0.00395 -0.01306 D68 -1.06623 -0.00017 -0.00832 0.00170 -0.00663 -1.07286 D69 2.08610 0.00013 -0.00007 0.00295 0.00288 2.08898 D70 3.13997 -0.00016 -0.00633 0.00076 -0.00557 3.13440 D71 0.00912 0.00013 0.00193 0.00201 0.00395 0.01306 D72 1.06750 -0.00016 -0.00769 0.00103 -0.00666 1.06084 D73 -2.06335 0.00014 0.00057 0.00229 0.00286 -2.06050 D74 0.01535 0.00023 0.00325 0.00339 0.00664 0.02199 D75 -3.13493 -0.00002 -0.00344 0.00238 -0.00105 -3.13598 D76 -0.01535 -0.00023 -0.00325 -0.00339 -0.00664 -0.02199 D77 3.13493 0.00002 0.00344 -0.00238 0.00105 3.13598 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.10081 0.00000 -0.00019 -0.00029 -0.00048 -2.10129 D80 2.10890 -0.00004 -0.00001 -0.00087 -0.00089 2.10801 D81 2.10081 0.00000 0.00019 0.00029 0.00048 2.10129 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.07348 -0.00004 0.00018 -0.00059 -0.00041 -2.07388 D84 -2.10890 0.00004 0.00001 0.00087 0.00089 -2.10801 D85 2.07348 0.00004 -0.00018 0.00059 0.00041 2.07388 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.008780 0.001800 NO RMS Displacement 0.002266 0.001200 NO Predicted change in Energy=-1.334921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188173 1.289476 -0.029829 2 6 0 -1.188175 -1.289475 -0.029831 3 6 0 -2.405852 -0.672042 -0.661886 4 6 0 -2.405851 0.672046 -0.661885 5 1 0 -1.215119 2.407158 -0.044256 6 1 0 -1.215121 -2.407157 -0.044259 7 1 0 -3.194959 -1.316037 -1.058781 8 1 0 -3.194957 1.316043 -1.058779 9 6 0 0.025071 -0.774584 -0.818513 10 1 0 -0.003273 -1.181722 -1.862474 11 6 0 0.025072 0.774585 -0.818512 12 1 0 -0.003271 1.181725 -1.862472 13 6 0 1.346604 -1.142997 -0.185660 14 6 0 1.346605 1.142996 -0.185659 15 8 0 1.884661 2.208716 0.064917 16 8 0 1.884659 -2.208719 0.064914 17 8 0 2.080442 -0.000001 0.146859 18 6 0 -1.098430 0.762687 1.408985 19 1 0 -1.968775 1.151800 1.995249 20 1 0 -0.164440 1.153597 1.889220 21 6 0 -1.098431 -0.762688 1.408984 22 1 0 -1.968776 -1.151801 1.995248 23 1 0 -0.164441 -1.153600 1.889218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578951 0.000000 3 C 2.393698 1.504478 0.000000 4 C 1.504478 2.393698 1.344088 0.000000 5 H 1.118100 3.696759 3.358688 2.193154 0.000000 6 H 3.696760 1.118100 2.193154 3.358688 4.814315 7 H 3.445959 2.255355 1.093136 2.175475 4.337190 8 H 2.255355 3.445959 2.175475 1.093136 2.477812 9 C 2.520780 1.535935 2.438121 2.833135 3.501575 10 H 3.296877 2.184990 2.733783 3.263472 4.201732 11 C 1.535935 2.520779 2.833135 2.438121 2.191538 12 H 2.184990 3.296877 3.263472 2.733783 2.505229 13 C 3.516576 2.543785 3.811760 4.195484 4.380185 14 C 2.543785 3.516575 4.195484 3.811760 2.860163 15 O 3.208784 4.657107 5.218766 4.614986 3.108043 16 O 4.657107 3.208784 4.614986 5.218766 5.561192 17 O 3.518213 3.518212 4.607878 4.607878 4.085543 18 C 1.534844 2.507911 2.838363 2.450728 2.197683 19 H 2.174681 3.266514 3.252354 2.735244 2.510678 20 H 2.179276 3.270992 3.855519 3.429862 2.532523 21 C 2.507911 1.534844 2.450728 2.838363 3.489047 22 H 3.266514 2.174681 2.735244 3.252354 4.170583 23 H 3.270992 2.179276 3.429862 3.855519 4.185838 6 7 8 9 10 6 H 0.000000 7 H 2.477812 0.000000 8 H 4.337190 2.632080 0.000000 9 C 2.191538 3.274064 3.846691 0.000000 10 H 2.505229 3.294059 4.131780 1.120901 0.000000 11 C 3.501575 3.846691 3.274064 1.549170 2.217611 12 H 4.201732 4.131780 3.294059 2.217611 2.363447 13 C 2.860163 4.627966 5.237842 1.510854 2.152990 14 C 4.380185 5.237842 4.627966 2.413311 3.168310 15 O 5.561192 6.284038 5.278455 3.624722 4.332921 16 O 3.108044 5.278455 6.284038 2.509034 2.886837 17 O 4.085543 5.569145 5.569145 2.399265 3.126619 18 C 3.489047 3.847908 3.285040 2.930393 3.960119 19 H 4.170583 4.113496 3.295085 3.950144 4.918389 20 H 4.185838 4.896310 4.230972 3.329507 4.422092 21 C 2.197683 3.285040 3.847908 2.494823 3.475255 22 H 2.510678 3.295085 4.113496 3.469145 4.329678 23 H 2.532522 4.230972 4.896310 2.740689 3.755257 11 12 13 14 15 11 C 0.000000 12 H 1.120901 0.000000 13 C 2.413311 3.168310 0.000000 14 C 1.510854 2.152990 2.285993 0.000000 15 O 2.509034 2.886837 3.403862 1.219858 0.000000 16 O 3.624722 4.332921 1.219858 3.403862 4.417435 17 O 2.399265 3.126619 1.398402 1.398402 2.218891 18 C 2.494823 3.475255 3.486075 2.943760 3.577199 19 H 3.469145 4.329678 4.584124 3.968398 4.437592 20 H 2.740689 3.755257 3.444231 2.566806 2.939417 21 C 2.930393 3.960119 2.943760 3.486075 4.419797 22 H 3.950144 4.918389 3.968398 4.584124 5.465184 23 H 3.329506 4.422092 2.566805 3.444230 4.339593 16 17 18 19 20 16 O 0.000000 17 O 2.218891 0.000000 18 C 4.419797 3.504267 0.000000 19 H 5.465184 4.597755 1.119202 0.000000 20 H 4.339593 3.066938 1.120613 1.807449 0.000000 21 C 3.577200 3.504267 1.525375 2.183225 2.185204 22 H 4.437592 4.597755 2.183225 2.303601 2.929459 23 H 2.939417 3.066938 2.185204 2.929459 2.307197 21 22 23 21 C 0.000000 22 H 1.119203 0.000000 23 H 1.120613 1.807449 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.122915 -1.289476 -0.032836 2 6 0 1.122915 1.289476 -0.032836 3 6 0 2.342539 0.672044 -0.661127 4 6 0 2.342539 -0.672044 -0.661127 5 1 0 1.149905 -2.407157 -0.047180 6 1 0 1.149905 2.407158 -0.047180 7 1 0 3.132868 1.316040 -1.055582 8 1 0 3.132868 -1.316040 -1.055582 9 6 0 -0.087889 0.774585 -0.825262 10 1 0 -0.056320 1.181723 -1.869130 11 6 0 -0.087888 -0.774585 -0.825262 12 1 0 -0.056320 -1.181723 -1.869130 13 6 0 -1.411370 1.142996 -0.196495 14 6 0 -1.411370 -1.142996 -0.196495 15 8 0 -1.950197 -2.208718 0.052417 16 8 0 -1.950197 2.208718 0.052417 17 8 0 -2.146232 0.000000 0.133755 18 6 0 1.028728 -0.762688 1.405695 19 1 0 1.897257 -1.151801 1.994644 20 1 0 0.093258 -1.153598 1.883042 21 6 0 1.028727 0.762688 1.405695 22 1 0 1.897257 1.151801 1.994644 23 1 0 0.093258 1.153598 1.883042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962352 0.9031060 0.6743394 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3754210582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\exoproductopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000626 0.000000 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159908892758 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9966 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 -0.000105622 -0.000004208 -0.000116522 2 6 -0.000105636 0.000004146 -0.000116507 3 6 -0.000012499 -0.000013117 0.000035250 4 6 -0.000012493 0.000013108 0.000035254 5 1 -0.000054612 0.000031712 -0.000001609 6 1 -0.000054611 -0.000031645 -0.000001611 7 1 0.000014798 -0.000010282 0.000007897 8 1 0.000014790 0.000010289 0.000007895 9 6 0.000045806 -0.000048294 -0.000072507 10 1 0.000028863 0.000016603 -0.000094704 11 6 0.000045811 0.000048293 -0.000072528 12 1 0.000028856 -0.000016617 -0.000094670 13 6 -0.000009286 -0.000003713 -0.000015719 14 6 -0.000009254 0.000003814 -0.000015699 15 8 0.000025017 0.000050615 0.000041618 16 8 0.000025041 -0.000050688 0.000041631 17 8 0.000127599 -0.000000007 0.000054422 18 6 -0.000039609 0.000002152 0.000136520 19 1 0.000007979 -0.000029429 0.000020857 20 1 0.000035347 0.000002585 0.000031673 21 6 -0.000039688 -0.000002178 0.000136531 22 1 0.000008011 0.000029452 0.000020831 23 1 0.000035392 -0.000002591 0.000031698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136531 RMS 0.000050847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185063 RMS 0.000038460 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.31D-05 DEPred=-1.33D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.0454D-01 7.0230D-02 Trust test= 9.83D-01 RLast= 2.34D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00421 0.00617 0.00817 0.01011 0.01292 Eigenvalues --- 0.01726 0.01972 0.02005 0.02737 0.03135 Eigenvalues --- 0.03192 0.03569 0.04195 0.04471 0.04763 Eigenvalues --- 0.04986 0.05011 0.05198 0.05214 0.05374 Eigenvalues --- 0.05656 0.06242 0.07616 0.07877 0.07884 Eigenvalues --- 0.07906 0.08107 0.08824 0.09395 0.10614 Eigenvalues --- 0.12171 0.15799 0.16002 0.16004 0.19146 Eigenvalues --- 0.21416 0.24496 0.24700 0.24900 0.24996 Eigenvalues --- 0.26752 0.26801 0.28836 0.29001 0.29838 Eigenvalues --- 0.30382 0.30957 0.31354 0.31472 0.31483 Eigenvalues --- 0.31517 0.31650 0.31651 0.31743 0.31753 Eigenvalues --- 0.34445 0.34448 0.39409 0.43188 0.44565 Eigenvalues --- 0.50555 0.95436 0.95653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.68245516D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.75126 0.10749 0.06297 0.07828 Iteration 1 RMS(Cart)= 0.00050521 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84305 -0.00002 -0.00019 0.00007 -0.00011 2.84294 R2 2.11290 0.00003 0.00001 0.00007 0.00008 2.11298 R3 2.90250 0.00019 0.00040 0.00010 0.00050 2.90299 R4 2.90044 0.00018 0.00024 0.00028 0.00052 2.90096 R5 2.84305 -0.00002 -0.00019 0.00007 -0.00011 2.84294 R6 2.11290 0.00003 0.00001 0.00007 0.00008 2.11298 R7 2.90250 0.00019 0.00040 0.00010 0.00050 2.90299 R8 2.90044 0.00018 0.00024 0.00028 0.00052 2.90096 R9 2.53996 0.00002 0.00004 -0.00008 -0.00005 2.53991 R10 2.06573 -0.00001 0.00001 -0.00003 -0.00002 2.06571 R11 2.06573 -0.00001 0.00001 -0.00003 -0.00002 2.06571 R12 2.11820 0.00008 -0.00018 0.00038 0.00020 2.11839 R13 2.92751 0.00003 -0.00011 0.00035 0.00024 2.92774 R14 2.85510 0.00009 0.00027 -0.00004 0.00023 2.85532 R15 2.11820 0.00008 -0.00018 0.00038 0.00020 2.11839 R16 2.85510 0.00009 0.00027 -0.00004 0.00023 2.85532 R17 2.30520 0.00006 0.00001 0.00004 0.00005 2.30525 R18 2.64260 0.00009 0.00002 0.00010 0.00013 2.64272 R19 2.30520 0.00006 0.00001 0.00004 0.00005 2.30525 R20 2.64260 0.00009 0.00002 0.00010 0.00013 2.64272 R21 2.11499 -0.00001 -0.00002 0.00000 -0.00001 2.11497 R22 2.11765 0.00004 0.00004 0.00007 0.00011 2.11777 R23 2.88254 -0.00001 -0.00002 0.00007 0.00005 2.88259 R24 2.11499 -0.00001 -0.00002 0.00000 -0.00001 2.11497 R25 2.11765 0.00004 0.00004 0.00007 0.00011 2.11777 A1 1.96635 -0.00001 -0.00010 -0.00028 -0.00038 1.96596 A2 1.86087 0.00003 0.00015 0.00026 0.00041 1.86128 A3 1.87580 -0.00001 -0.00013 0.00012 -0.00001 1.87579 A4 1.92572 0.00001 0.00001 0.00019 0.00020 1.92592 A5 1.93542 -0.00001 0.00003 -0.00008 -0.00005 1.93537 A6 1.89665 0.00000 0.00004 -0.00020 -0.00016 1.89649 A7 1.96635 -0.00001 -0.00010 -0.00028 -0.00038 1.96596 A8 1.86087 0.00003 0.00015 0.00026 0.00041 1.86128 A9 1.87580 -0.00001 -0.00013 0.00012 -0.00001 1.87579 A10 1.92572 0.00001 0.00001 0.00019 0.00020 1.92592 A11 1.93542 -0.00001 0.00003 -0.00008 -0.00005 1.93537 A12 1.89665 0.00000 0.00004 -0.00020 -0.00016 1.89649 A13 1.99368 0.00001 0.00001 -0.00002 0.00000 1.99368 A14 2.08866 -0.00002 -0.00002 -0.00008 -0.00009 2.08857 A15 2.20077 0.00001 0.00000 0.00009 0.00009 2.20087 A16 1.99368 0.00001 0.00001 -0.00002 0.00000 1.99368 A17 2.08866 -0.00002 -0.00002 -0.00008 -0.00009 2.08857 A18 2.20077 0.00001 0.00000 0.00009 0.00009 2.20087 A19 1.91400 0.00004 0.00030 0.00023 0.00053 1.91453 A20 1.91265 -0.00002 -0.00004 -0.00010 -0.00013 1.91251 A21 1.97588 -0.00001 -0.00069 0.00026 -0.00044 1.97545 A22 1.94252 -0.00003 0.00002 -0.00018 -0.00016 1.94237 A23 1.90040 0.00001 0.00040 -0.00019 0.00021 1.90061 A24 1.81712 0.00001 -0.00001 -0.00004 -0.00005 1.81707 A25 1.91265 -0.00002 -0.00004 -0.00010 -0.00013 1.91251 A26 1.91400 0.00004 0.00030 0.00023 0.00053 1.91453 A27 1.97588 -0.00001 -0.00069 0.00026 -0.00044 1.97545 A28 1.94252 -0.00003 0.00002 -0.00018 -0.00016 1.94237 A29 1.81712 0.00001 -0.00001 -0.00004 -0.00005 1.81707 A30 1.90040 0.00001 0.00040 -0.00019 0.00021 1.90061 A31 2.32524 0.00001 -0.00010 0.00007 -0.00003 2.32521 A32 1.93832 0.00001 0.00004 0.00005 0.00010 1.93842 A33 2.01947 -0.00002 0.00005 -0.00012 -0.00007 2.01940 A34 2.32524 0.00001 -0.00010 0.00007 -0.00003 2.32521 A35 1.93832 0.00001 0.00004 0.00005 0.00010 1.93842 A36 2.01947 -0.00002 0.00005 -0.00012 -0.00007 2.01940 A37 1.91362 -0.00003 -0.00005 -0.00005 -0.00010 1.91352 A38 1.90313 0.00003 0.00002 0.00023 0.00025 1.90338 A39 1.90788 0.00001 0.00016 -0.00004 0.00013 1.90801 A40 1.92114 -0.00001 -0.00004 -0.00007 -0.00010 1.92104 A41 1.87798 0.00000 -0.00010 0.00009 -0.00001 1.87797 A42 1.92588 -0.00003 -0.00008 -0.00011 -0.00018 1.92570 A43 1.92713 0.00001 0.00003 -0.00010 -0.00007 1.92706 A44 1.92114 -0.00001 -0.00004 -0.00007 -0.00010 1.92104 A45 1.90313 0.00003 0.00002 0.00023 0.00025 1.90338 A46 1.90788 0.00001 0.00016 -0.00004 0.00013 1.90801 A47 1.92588 -0.00003 -0.00008 -0.00011 -0.00018 1.92570 A48 1.92713 0.00001 0.00003 -0.00010 -0.00007 1.92706 A49 1.87798 0.00000 -0.00010 0.00009 -0.00001 1.87797 D1 3.14121 0.00001 -0.00001 0.00019 0.00017 3.14139 D2 -0.01225 0.00001 -0.00006 0.00021 0.00015 -0.01210 D3 1.02631 0.00000 -0.00007 -0.00005 -0.00012 1.02619 D4 -2.12715 0.00000 -0.00012 -0.00003 -0.00015 -2.12730 D5 -1.00478 -0.00002 -0.00013 -0.00001 -0.00014 -1.00492 D6 2.12494 -0.00001 -0.00018 0.00002 -0.00016 2.12478 D7 -0.97544 0.00002 0.00009 0.00009 0.00018 -0.97526 D8 1.16171 0.00000 0.00029 -0.00005 0.00024 1.16195 D9 -2.99537 0.00003 0.00054 0.00005 0.00059 -2.99478 D10 -3.11604 0.00002 0.00011 0.00015 0.00026 -3.11578 D11 -0.97890 0.00000 0.00031 0.00002 0.00033 -0.97857 D12 1.14721 0.00003 0.00056 0.00012 0.00068 1.14789 D13 1.04169 0.00002 0.00004 0.00026 0.00030 1.04199 D14 -3.10435 0.00000 0.00024 0.00013 0.00036 -3.10398 D15 -0.97824 0.00003 0.00049 0.00022 0.00072 -0.97753 D16 -1.15447 0.00003 0.00019 0.00001 0.00020 -1.15427 D17 3.08002 0.00001 0.00021 -0.00021 0.00000 3.08002 D18 0.96048 0.00000 0.00009 -0.00002 0.00007 0.96056 D19 1.00175 0.00000 0.00001 -0.00031 -0.00031 1.00144 D20 -1.04695 -0.00002 0.00002 -0.00053 -0.00051 -1.04746 D21 3.11670 -0.00003 -0.00010 -0.00034 -0.00044 3.11627 D22 3.12127 0.00000 0.00006 -0.00025 -0.00019 3.12108 D23 1.07257 -0.00002 0.00008 -0.00047 -0.00039 1.07218 D24 -1.04696 -0.00003 -0.00004 -0.00028 -0.00032 -1.04728 D25 -3.14121 -0.00001 0.00001 -0.00019 -0.00017 -3.14139 D26 0.01225 -0.00001 0.00006 -0.00021 -0.00015 0.01210 D27 -1.02631 0.00000 0.00007 0.00005 0.00012 -1.02619 D28 2.12715 0.00000 0.00012 0.00003 0.00015 2.12730 D29 1.00478 0.00002 0.00013 0.00001 0.00014 1.00492 D30 -2.12494 0.00001 0.00018 -0.00002 0.00016 -2.12478 D31 -1.16171 0.00000 -0.00029 0.00005 -0.00024 -1.16195 D32 0.97544 -0.00002 -0.00009 -0.00009 -0.00018 0.97526 D33 2.99537 -0.00003 -0.00054 -0.00005 -0.00059 2.99478 D34 0.97890 0.00000 -0.00031 -0.00002 -0.00033 0.97857 D35 3.11604 -0.00002 -0.00011 -0.00015 -0.00026 3.11578 D36 -1.14721 -0.00003 -0.00056 -0.00012 -0.00068 -1.14789 D37 3.10435 0.00000 -0.00024 -0.00013 -0.00036 3.10398 D38 -1.04169 -0.00002 -0.00004 -0.00026 -0.00030 -1.04199 D39 0.97824 -0.00003 -0.00049 -0.00022 -0.00072 0.97753 D40 -0.96048 0.00000 -0.00009 0.00002 -0.00007 -0.96056 D41 1.15447 -0.00003 -0.00019 -0.00001 -0.00020 1.15427 D42 -3.08002 -0.00001 -0.00021 0.00021 0.00000 -3.08002 D43 -3.11670 0.00003 0.00010 0.00034 0.00044 -3.11627 D44 -1.00175 0.00000 -0.00001 0.00031 0.00031 -1.00144 D45 1.04695 0.00002 -0.00002 0.00053 0.00051 1.04746 D46 1.04696 0.00003 0.00004 0.00028 0.00032 1.04728 D47 -3.12127 0.00000 -0.00006 0.00025 0.00019 -3.12108 D48 -1.07257 0.00002 -0.00008 0.00047 0.00039 -1.07218 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.12883 0.00000 0.00005 -0.00003 0.00002 -3.12880 D51 3.12883 0.00000 -0.00005 0.00003 -0.00002 3.12880 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12007 -0.00002 -0.00037 -0.00011 -0.00048 -2.12055 D55 2.11857 -0.00002 -0.00084 0.00023 -0.00061 2.11796 D56 2.12007 0.00002 0.00037 0.00011 0.00048 2.12055 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.04455 0.00000 -0.00047 0.00034 -0.00014 -2.04468 D59 -2.11857 0.00002 0.00084 -0.00023 0.00061 -2.11796 D60 2.04455 0.00000 0.00047 -0.00034 0.00014 2.04468 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.07286 0.00001 0.00060 -0.00082 -0.00021 1.07265 D63 -2.08898 0.00002 0.00100 -0.00070 0.00030 -2.08869 D64 -1.06084 -0.00004 0.00040 -0.00115 -0.00074 -1.06159 D65 2.06050 -0.00002 0.00080 -0.00103 -0.00024 2.06026 D66 -3.13440 -0.00001 0.00019 -0.00083 -0.00063 -3.13503 D67 -0.01306 0.00000 0.00059 -0.00071 -0.00012 -0.01319 D68 -1.07286 -0.00001 -0.00060 0.00082 0.00021 -1.07265 D69 2.08898 -0.00002 -0.00100 0.00070 -0.00030 2.08869 D70 3.13440 0.00001 -0.00019 0.00083 0.00063 3.13503 D71 0.01306 0.00000 -0.00059 0.00071 0.00012 0.01319 D72 1.06084 0.00004 -0.00040 0.00115 0.00074 1.06159 D73 -2.06050 0.00002 -0.00080 0.00103 0.00024 -2.06026 D74 0.02199 0.00000 -0.00099 0.00120 0.00021 0.02220 D75 -3.13598 0.00001 -0.00068 0.00129 0.00062 -3.13536 D76 -0.02199 0.00000 0.00099 -0.00120 -0.00021 -0.02220 D77 3.13598 -0.00001 0.00068 -0.00129 -0.00062 3.13536 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.10129 -0.00001 0.00005 -0.00018 -0.00013 -2.10142 D80 2.10801 0.00001 0.00020 -0.00016 0.00004 2.10806 D81 2.10129 0.00001 -0.00005 0.00018 0.00013 2.10142 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.07388 0.00002 0.00015 0.00002 0.00017 -2.07371 D84 -2.10801 -0.00001 -0.00020 0.00016 -0.00004 -2.10806 D85 2.07388 -0.00002 -0.00015 -0.00002 -0.00017 2.07371 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002208 0.001800 NO RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-5.815036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188308 1.289437 -0.030252 2 6 0 -1.188309 -1.289436 -0.030254 3 6 0 -2.406203 -0.672030 -0.661773 4 6 0 -2.406202 0.672034 -0.661772 5 1 0 -1.215721 2.407151 -0.044704 6 1 0 -1.215723 -2.407150 -0.044707 7 1 0 -3.195426 -1.316102 -1.058289 8 1 0 -3.195425 1.316107 -1.058287 9 6 0 0.025211 -0.774647 -0.819090 10 1 0 -0.002627 -1.181660 -1.863226 11 6 0 0.025212 0.774648 -0.819089 12 1 0 -0.002625 1.181662 -1.863225 13 6 0 1.346469 -1.143011 -0.185353 14 6 0 1.346471 1.143009 -0.185351 15 8 0 1.884164 2.208742 0.066086 16 8 0 1.884161 -2.208744 0.066082 17 8 0 2.080255 -0.000001 0.147520 18 6 0 -1.098074 0.762701 1.408846 19 1 0 -1.968204 1.151620 1.995543 20 1 0 -0.163873 1.153558 1.888855 21 6 0 -1.098075 -0.762702 1.408845 22 1 0 -1.968205 -1.151621 1.995541 23 1 0 -0.163874 -1.153561 1.888853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578873 0.000000 3 C 2.393625 1.504418 0.000000 4 C 1.504418 2.393625 1.344064 0.000000 5 H 1.118143 3.696717 3.358479 2.192864 0.000000 6 H 3.696717 1.118143 2.192864 3.358479 4.814301 7 H 3.445899 2.255235 1.093127 2.175496 4.336958 8 H 2.255235 3.445899 2.175496 1.093127 2.477288 9 C 2.520980 1.536198 2.438658 2.833620 3.501918 10 H 3.297265 2.185692 2.735030 3.264483 4.202164 11 C 1.536198 2.520980 2.833621 2.438658 2.191952 12 H 2.185692 3.297265 3.264483 2.735030 2.506081 13 C 3.516526 2.543737 3.812001 4.195701 4.380439 14 C 2.543737 3.516526 4.195701 3.812001 2.860535 15 O 3.208502 4.656889 5.218800 4.615028 3.108202 16 O 4.656889 3.208502 4.615028 5.218800 5.561297 17 O 3.518204 3.518204 4.608133 4.608133 4.085926 18 C 1.535121 2.508070 2.838506 2.450894 2.197923 19 H 2.175104 3.266625 3.252518 2.735539 2.511015 20 H 2.179656 3.271187 3.855713 3.430103 2.533087 21 C 2.508070 1.535121 2.450894 2.838507 3.489214 22 H 3.266625 2.175104 2.735539 3.252518 4.170574 23 H 3.271187 2.179656 3.430103 3.855713 4.186131 6 7 8 9 10 6 H 0.000000 7 H 2.477288 0.000000 8 H 4.336958 2.632209 0.000000 9 C 2.191952 3.274583 3.847202 0.000000 10 H 2.506081 3.295447 4.132883 1.121006 0.000000 11 C 3.501918 3.847202 3.274583 1.549296 2.217688 12 H 4.202164 4.132883 3.295447 2.217688 2.363322 13 C 2.860535 4.628261 5.238137 1.510973 2.153326 14 C 4.380439 5.238137 4.628261 2.413454 3.168504 15 O 5.561297 6.284184 5.278563 3.624893 4.333249 16 O 3.108202 5.278563 6.284184 2.509155 2.887404 17 O 4.085926 5.569463 5.569463 2.399504 3.126950 18 C 3.489214 3.847995 3.285101 2.930684 3.960682 19 H 4.170574 4.113589 3.295301 3.950490 4.919125 20 H 4.186131 4.896447 4.231120 3.329669 4.422370 21 C 2.197923 3.285101 3.847995 2.495117 3.475915 22 H 2.511015 3.295301 4.113589 3.469578 4.330645 23 H 2.533087 4.231120 4.896447 2.740855 3.755648 11 12 13 14 15 11 C 0.000000 12 H 1.121006 0.000000 13 C 2.413454 3.168504 0.000000 14 C 1.510973 2.153326 2.286020 0.000000 15 O 2.509155 2.887404 3.403907 1.219885 0.000000 16 O 3.624893 4.333249 1.219885 3.403907 4.417486 17 O 2.399504 3.126950 1.398469 1.398469 2.218925 18 C 2.495117 3.475915 3.485541 2.943110 3.576001 19 H 3.469578 4.330645 4.583524 3.967800 4.436332 20 H 2.740855 3.755648 3.443501 2.565848 2.937746 21 C 2.930684 3.960682 2.943110 3.485541 4.418849 22 H 3.950490 4.919125 3.967800 4.583524 5.464026 23 H 3.329669 4.422370 2.565848 3.443501 4.338435 16 17 18 19 20 16 O 0.000000 17 O 2.218925 0.000000 18 C 4.418849 3.503489 0.000000 19 H 5.464026 4.596895 1.119195 0.000000 20 H 4.338435 3.065788 1.120674 1.807483 0.000000 21 C 3.576001 3.503489 1.525403 2.183109 2.185222 22 H 4.436332 4.596895 2.183109 2.303240 2.929308 23 H 2.937746 3.065788 2.185222 2.929308 2.307119 21 22 23 21 C 0.000000 22 H 1.119195 0.000000 23 H 1.120674 1.807483 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.122962 -1.289437 -0.033014 2 6 0 1.122962 1.289437 -0.033014 3 6 0 2.343019 0.672032 -0.660343 4 6 0 2.343019 -0.672032 -0.660343 5 1 0 1.150425 -2.407150 -0.047372 6 1 0 1.150425 2.407150 -0.047372 7 1 0 3.133601 1.316104 -1.054143 8 1 0 3.133601 -1.316104 -1.054143 9 6 0 -0.087840 0.774648 -0.826018 10 1 0 -0.056413 1.181661 -1.870052 11 6 0 -0.087840 -0.774648 -0.826018 12 1 0 -0.056413 -1.181661 -1.870052 13 6 0 -1.411269 1.143010 -0.196826 14 6 0 -1.411269 -1.143010 -0.196826 15 8 0 -1.949822 -2.208743 0.052760 16 8 0 -1.949822 2.208743 0.052760 17 8 0 -2.146194 0.000000 0.133522 18 6 0 1.027781 -0.762701 1.405766 19 1 0 1.895889 -1.151620 1.995450 20 1 0 0.091935 -1.153559 1.882560 21 6 0 1.027781 0.762701 1.405766 22 1 0 1.895888 1.151620 1.995450 23 1 0 0.091935 1.153559 1.882560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961672 0.9031517 0.6743773 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3696301664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\exoproductopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159909373362 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 0.9966 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 0.000017831 -0.000025426 -0.000026767 2 6 0.000017840 0.000025423 -0.000026767 3 6 0.000038996 -0.000014180 0.000021077 4 6 0.000038998 0.000014185 0.000021081 5 1 -0.000006464 -0.000005884 0.000001708 6 1 -0.000006464 0.000005879 0.000001709 7 1 0.000003734 -0.000008248 0.000002783 8 1 0.000003733 0.000008248 0.000002784 9 6 -0.000035941 -0.000014819 0.000029273 10 1 0.000006104 0.000021272 0.000018124 11 6 -0.000035941 0.000014817 0.000029272 12 1 0.000006104 -0.000021270 0.000018120 13 6 -0.000020594 0.000006733 -0.000016896 14 6 -0.000020616 -0.000006725 -0.000016919 15 8 -0.000000208 -0.000006598 0.000008463 16 8 -0.000000214 0.000006615 0.000008451 17 8 0.000000457 -0.000000025 -0.000011299 18 6 -0.000011066 0.000004992 -0.000013814 19 1 0.000010429 -0.000004663 -0.000011628 20 1 -0.000003037 0.000002587 -0.000006653 21 6 -0.000011070 -0.000004991 -0.000013818 22 1 0.000010430 0.000004661 -0.000011626 23 1 -0.000003040 -0.000002583 -0.000006657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038998 RMS 0.000015972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059361 RMS 0.000011096 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.81D-07 DEPred=-5.82D-07 R= 8.26D-01 Trust test= 8.26D-01 RLast= 3.71D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 0 Eigenvalues --- 0.00421 0.00618 0.00817 0.00948 0.01291 Eigenvalues --- 0.01726 0.01972 0.02015 0.02784 0.03135 Eigenvalues --- 0.03181 0.03569 0.04195 0.04471 0.04743 Eigenvalues --- 0.05011 0.05068 0.05195 0.05199 0.05360 Eigenvalues --- 0.05656 0.06055 0.07615 0.07850 0.07883 Eigenvalues --- 0.07905 0.08097 0.08793 0.09390 0.10613 Eigenvalues --- 0.12160 0.15795 0.15928 0.16004 0.19146 Eigenvalues --- 0.21310 0.24517 0.24699 0.24829 0.24996 Eigenvalues --- 0.26752 0.26766 0.28836 0.28970 0.29838 Eigenvalues --- 0.30458 0.31035 0.31460 0.31483 0.31517 Eigenvalues --- 0.31625 0.31651 0.31738 0.31753 0.33159 Eigenvalues --- 0.34446 0.34448 0.40676 0.44565 0.49066 Eigenvalues --- 0.50543 0.95436 0.95886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.40311658D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93654 0.07491 -0.00580 -0.00635 0.00070 Iteration 1 RMS(Cart)= 0.00009262 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84294 -0.00005 0.00001 -0.00017 -0.00015 2.84278 R2 2.11298 -0.00001 -0.00001 0.00000 -0.00001 2.11298 R3 2.90299 -0.00006 -0.00006 -0.00010 -0.00015 2.90284 R4 2.90096 -0.00003 -0.00004 -0.00001 -0.00005 2.90090 R5 2.84294 -0.00005 0.00001 -0.00017 -0.00015 2.84278 R6 2.11298 -0.00001 -0.00001 0.00000 -0.00001 2.11298 R7 2.90299 -0.00006 -0.00006 -0.00010 -0.00015 2.90284 R8 2.90096 -0.00003 -0.00004 -0.00001 -0.00005 2.90090 R9 2.53991 0.00001 0.00000 0.00001 0.00001 2.53992 R10 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R11 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R12 2.11839 -0.00002 0.00000 -0.00004 -0.00004 2.11835 R13 2.92774 -0.00002 -0.00001 -0.00004 -0.00005 2.92770 R14 2.85532 -0.00002 -0.00003 -0.00003 -0.00006 2.85527 R15 2.11839 -0.00002 0.00000 -0.00004 -0.00004 2.11835 R16 2.85532 -0.00002 -0.00003 -0.00003 -0.00006 2.85527 R17 2.30525 0.00000 0.00000 0.00001 0.00000 2.30525 R18 2.64272 -0.00001 -0.00001 0.00000 -0.00001 2.64272 R19 2.30525 0.00000 0.00000 0.00001 0.00000 2.30525 R20 2.64272 -0.00001 -0.00001 0.00000 -0.00001 2.64272 R21 2.11497 -0.00002 0.00000 -0.00005 -0.00005 2.11492 R22 2.11777 0.00000 -0.00001 0.00001 0.00000 2.11776 R23 2.88259 0.00000 0.00000 0.00000 0.00000 2.88260 R24 2.11497 -0.00002 0.00000 -0.00005 -0.00005 2.11492 R25 2.11777 0.00000 -0.00001 0.00001 0.00000 2.11776 A1 1.96596 0.00000 0.00003 -0.00009 -0.00006 1.96590 A2 1.86128 0.00000 -0.00002 0.00003 0.00001 1.86130 A3 1.87579 0.00000 0.00001 -0.00005 -0.00004 1.87575 A4 1.92592 0.00001 -0.00001 0.00011 0.00010 1.92602 A5 1.93537 0.00000 0.00000 0.00000 0.00001 1.93537 A6 1.89649 0.00000 -0.00002 0.00000 -0.00002 1.89647 A7 1.96596 0.00000 0.00003 -0.00009 -0.00006 1.96590 A8 1.86128 0.00000 -0.00002 0.00003 0.00001 1.86130 A9 1.87579 0.00000 0.00001 -0.00005 -0.00004 1.87575 A10 1.92592 0.00001 -0.00001 0.00011 0.00010 1.92602 A11 1.93537 0.00000 0.00000 0.00000 0.00001 1.93537 A12 1.89649 0.00000 -0.00002 0.00000 -0.00002 1.89647 A13 1.99368 0.00000 0.00000 0.00002 0.00002 1.99370 A14 2.08857 -0.00001 0.00001 -0.00008 -0.00008 2.08849 A15 2.20087 0.00001 -0.00001 0.00006 0.00006 2.20093 A16 1.99368 0.00000 0.00000 0.00002 0.00002 1.99370 A17 2.08857 -0.00001 0.00001 -0.00008 -0.00008 2.08849 A18 2.20087 0.00001 -0.00001 0.00006 0.00006 2.20093 A19 1.91453 0.00000 -0.00003 0.00012 0.00009 1.91462 A20 1.91251 0.00000 0.00001 0.00001 0.00002 1.91254 A21 1.97545 0.00000 0.00002 0.00001 0.00003 1.97548 A22 1.94237 -0.00001 0.00002 -0.00016 -0.00014 1.94222 A23 1.90061 0.00000 -0.00002 0.00000 -0.00002 1.90059 A24 1.81707 0.00000 0.00000 0.00000 0.00000 1.81707 A25 1.91251 0.00000 0.00001 0.00001 0.00002 1.91254 A26 1.91453 0.00000 -0.00003 0.00012 0.00009 1.91462 A27 1.97545 0.00000 0.00002 0.00001 0.00003 1.97548 A28 1.94237 -0.00001 0.00002 -0.00016 -0.00014 1.94222 A29 1.81707 0.00000 0.00000 0.00000 0.00000 1.81707 A30 1.90061 0.00000 -0.00002 0.00000 -0.00002 1.90059 A31 2.32521 0.00001 0.00000 0.00003 0.00003 2.32525 A32 1.93842 0.00000 -0.00001 0.00001 0.00001 1.93843 A33 2.01940 -0.00001 0.00001 -0.00004 -0.00004 2.01937 A34 2.32521 0.00001 0.00000 0.00003 0.00003 2.32525 A35 1.93842 0.00000 -0.00001 0.00001 0.00001 1.93843 A36 2.01940 -0.00001 0.00001 -0.00004 -0.00004 2.01937 A37 1.91352 0.00000 0.00001 -0.00004 -0.00003 1.91349 A38 1.90338 0.00000 -0.00001 0.00001 -0.00001 1.90338 A39 1.90801 0.00000 -0.00002 -0.00002 -0.00003 1.90797 A40 1.92104 0.00000 0.00001 -0.00001 0.00000 1.92104 A41 1.87797 0.00000 0.00001 0.00002 0.00002 1.87799 A42 1.92570 0.00000 0.00002 -0.00003 -0.00001 1.92568 A43 1.92706 0.00000 0.00000 0.00003 0.00003 1.92709 A44 1.92104 0.00000 0.00001 -0.00001 0.00000 1.92104 A45 1.90338 0.00000 -0.00001 0.00001 -0.00001 1.90338 A46 1.90801 0.00000 -0.00002 -0.00002 -0.00003 1.90797 A47 1.92570 0.00000 0.00002 -0.00003 -0.00001 1.92568 A48 1.92706 0.00000 0.00000 0.00003 0.00003 1.92709 A49 1.87797 0.00000 0.00001 0.00002 0.00002 1.87799 D1 3.14139 0.00000 -0.00001 0.00005 0.00004 3.14143 D2 -0.01210 0.00000 -0.00001 0.00004 0.00003 -0.01207 D3 1.02619 -0.00001 0.00000 -0.00005 -0.00005 1.02614 D4 -2.12730 0.00000 0.00000 -0.00007 -0.00007 -2.12736 D5 -1.00492 0.00000 0.00002 -0.00003 -0.00001 -1.00493 D6 2.12478 0.00000 0.00002 -0.00005 -0.00003 2.12475 D7 -0.97526 0.00000 0.00000 0.00005 0.00004 -0.97522 D8 1.16195 0.00000 0.00001 -0.00007 -0.00006 1.16189 D9 -2.99478 0.00000 -0.00003 0.00003 0.00001 -2.99477 D10 -3.11578 0.00000 -0.00002 0.00007 0.00005 -3.11573 D11 -0.97857 0.00000 -0.00001 -0.00004 -0.00005 -0.97862 D12 1.14789 0.00000 -0.00004 0.00006 0.00001 1.14790 D13 1.04199 0.00000 -0.00001 0.00000 0.00000 1.04199 D14 -3.10398 0.00000 0.00001 -0.00011 -0.00011 -3.10409 D15 -0.97753 0.00000 -0.00003 -0.00001 -0.00004 -0.97757 D16 -1.15427 0.00000 -0.00003 0.00005 0.00002 -1.15425 D17 3.08002 0.00000 -0.00002 0.00004 0.00002 3.08004 D18 0.96056 0.00000 -0.00001 0.00002 0.00000 0.96056 D19 1.00144 0.00000 0.00002 -0.00009 -0.00007 1.00137 D20 -1.04746 0.00000 0.00003 -0.00010 -0.00008 -1.04753 D21 3.11627 0.00000 0.00003 -0.00013 -0.00009 3.11617 D22 3.12108 0.00000 -0.00001 0.00005 0.00004 3.12112 D23 1.07218 0.00000 0.00000 0.00003 0.00003 1.07222 D24 -1.04728 0.00000 0.00001 0.00001 0.00002 -1.04726 D25 -3.14139 0.00000 0.00001 -0.00005 -0.00004 -3.14143 D26 0.01210 0.00000 0.00001 -0.00004 -0.00003 0.01207 D27 -1.02619 0.00001 0.00000 0.00005 0.00005 -1.02614 D28 2.12730 0.00000 0.00000 0.00007 0.00007 2.12736 D29 1.00492 0.00000 -0.00002 0.00003 0.00001 1.00493 D30 -2.12478 0.00000 -0.00002 0.00005 0.00003 -2.12475 D31 -1.16195 0.00000 -0.00001 0.00007 0.00006 -1.16189 D32 0.97526 0.00000 0.00000 -0.00005 -0.00004 0.97522 D33 2.99478 0.00000 0.00003 -0.00003 -0.00001 2.99477 D34 0.97857 0.00000 0.00001 0.00004 0.00005 0.97862 D35 3.11578 0.00000 0.00002 -0.00007 -0.00005 3.11573 D36 -1.14789 0.00000 0.00004 -0.00006 -0.00001 -1.14790 D37 3.10398 0.00000 -0.00001 0.00011 0.00011 3.10409 D38 -1.04199 0.00000 0.00001 0.00000 0.00000 -1.04199 D39 0.97753 0.00000 0.00003 0.00001 0.00004 0.97757 D40 -0.96056 0.00000 0.00001 -0.00002 0.00000 -0.96056 D41 1.15427 0.00000 0.00003 -0.00005 -0.00002 1.15425 D42 -3.08002 0.00000 0.00002 -0.00004 -0.00002 -3.08004 D43 -3.11627 0.00000 -0.00003 0.00013 0.00009 -3.11617 D44 -1.00144 0.00000 -0.00002 0.00009 0.00007 -1.00137 D45 1.04746 0.00000 -0.00003 0.00010 0.00008 1.04753 D46 1.04728 0.00000 -0.00001 -0.00001 -0.00002 1.04726 D47 -3.12108 0.00000 0.00001 -0.00005 -0.00004 -3.12112 D48 -1.07218 0.00000 0.00000 -0.00003 -0.00003 -1.07222 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.12880 0.00000 0.00000 0.00002 0.00002 -3.12878 D51 3.12880 0.00000 0.00000 -0.00002 -0.00002 3.12878 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12055 0.00000 0.00002 -0.00006 -0.00004 -2.12058 D55 2.11796 0.00000 0.00003 0.00002 0.00005 2.11801 D56 2.12055 0.00000 -0.00002 0.00006 0.00004 2.12058 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.04468 0.00000 0.00001 0.00008 0.00009 -2.04460 D59 -2.11796 0.00000 -0.00003 -0.00002 -0.00005 -2.11801 D60 2.04468 0.00000 -0.00001 -0.00008 -0.00009 2.04460 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.07265 0.00000 -0.00006 -0.00029 -0.00035 1.07230 D63 -2.08869 0.00000 0.00000 -0.00023 -0.00023 -2.08892 D64 -1.06159 -0.00001 -0.00002 -0.00045 -0.00047 -1.06206 D65 2.06026 -0.00001 0.00004 -0.00040 -0.00036 2.05990 D66 -3.13503 0.00000 -0.00004 -0.00027 -0.00030 -3.13534 D67 -0.01319 0.00000 0.00002 -0.00021 -0.00019 -0.01338 D68 -1.07265 0.00000 0.00006 0.00029 0.00035 -1.07230 D69 2.08869 0.00000 0.00000 0.00023 0.00023 2.08892 D70 3.13503 0.00000 0.00004 0.00027 0.00030 3.13534 D71 0.01319 0.00000 -0.00002 0.00021 0.00019 0.01338 D72 1.06159 0.00001 0.00002 0.00045 0.00047 1.06206 D73 -2.06026 0.00001 -0.00004 0.00040 0.00036 -2.05990 D74 0.02220 0.00000 -0.00004 0.00036 0.00032 0.02252 D75 -3.13536 0.00000 0.00001 0.00040 0.00041 -3.13495 D76 -0.02220 0.00000 0.00004 -0.00036 -0.00032 -0.02252 D77 3.13536 0.00000 -0.00001 -0.00040 -0.00041 3.13495 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.10142 0.00000 0.00000 0.00001 0.00002 -2.10140 D80 2.10806 0.00000 -0.00002 -0.00001 -0.00002 2.10803 D81 2.10142 0.00000 0.00000 -0.00001 -0.00002 2.10140 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.07371 0.00000 -0.00002 -0.00002 -0.00004 -2.07375 D84 -2.10806 0.00000 0.00002 0.00001 0.00002 -2.10804 D85 2.07371 0.00000 0.00002 0.00002 0.00004 2.07375 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000502 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-3.840912D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5044 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.1181 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5362 -DE/DX = -0.0001 ! ! R4 R(1,18) 1.5351 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5044 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.1181 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5362 -DE/DX = -0.0001 ! ! R8 R(2,21) 1.5351 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3441 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0931 -DE/DX = 0.0 ! ! R12 R(9,10) 1.121 -DE/DX = 0.0 ! ! R13 R(9,11) 1.5493 -DE/DX = 0.0 ! ! R14 R(9,13) 1.511 -DE/DX = 0.0 ! ! R15 R(11,12) 1.121 -DE/DX = 0.0 ! ! R16 R(11,14) 1.511 -DE/DX = 0.0 ! ! R17 R(13,16) 1.2199 -DE/DX = 0.0 ! ! R18 R(13,17) 1.3985 -DE/DX = 0.0 ! ! R19 R(14,15) 1.2199 -DE/DX = 0.0 ! ! R20 R(14,17) 1.3985 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1192 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1207 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5254 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1192 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1207 -DE/DX = 0.0 ! ! A1 A(4,1,5) 112.6415 -DE/DX = 0.0 ! ! A2 A(4,1,11) 106.6437 -DE/DX = 0.0 ! ! A3 A(4,1,18) 107.475 -DE/DX = 0.0 ! ! A4 A(5,1,11) 110.3471 -DE/DX = 0.0 ! ! A5 A(5,1,18) 110.8885 -DE/DX = 0.0 ! ! A6 A(11,1,18) 108.6608 -DE/DX = 0.0 ! ! A7 A(3,2,6) 112.6415 -DE/DX = 0.0 ! ! A8 A(3,2,9) 106.6437 -DE/DX = 0.0 ! ! A9 A(3,2,21) 107.475 -DE/DX = 0.0 ! ! A10 A(6,2,9) 110.3471 -DE/DX = 0.0 ! ! A11 A(6,2,21) 110.8885 -DE/DX = 0.0 ! ! A12 A(9,2,21) 108.6608 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2296 -DE/DX = 0.0 ! ! A14 A(2,3,7) 119.666 -DE/DX = 0.0 ! ! A15 A(4,3,7) 126.1004 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2296 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.666 -DE/DX = 0.0 ! ! A18 A(3,4,8) 126.1004 -DE/DX = 0.0 ! ! A19 A(2,9,10) 109.6943 -DE/DX = 0.0 ! ! A20 A(2,9,11) 109.579 -DE/DX = 0.0 ! ! A21 A(2,9,13) 113.1847 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.2894 -DE/DX = 0.0 ! ! A23 A(10,9,13) 108.8967 -DE/DX = 0.0 ! ! A24 A(11,9,13) 104.1104 -DE/DX = 0.0 ! ! A25 A(1,11,9) 109.579 -DE/DX = 0.0 ! ! A26 A(1,11,12) 109.6943 -DE/DX = 0.0 ! ! A27 A(1,11,14) 113.1847 -DE/DX = 0.0 ! ! A28 A(9,11,12) 111.2894 -DE/DX = 0.0 ! ! A29 A(9,11,14) 104.1104 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.8967 -DE/DX = 0.0 ! ! A31 A(9,13,16) 133.2249 -DE/DX = 0.0 ! ! A32 A(9,13,17) 111.0634 -DE/DX = 0.0 ! ! A33 A(16,13,17) 115.7032 -DE/DX = 0.0 ! ! A34 A(11,14,15) 133.2249 -DE/DX = 0.0 ! ! A35 A(11,14,17) 111.0634 -DE/DX = 0.0 ! ! A36 A(15,14,17) 115.7032 -DE/DX = 0.0 ! ! A37 A(13,17,14) 109.6367 -DE/DX = 0.0 ! ! A38 A(1,18,19) 109.0558 -DE/DX = 0.0 ! ! A39 A(1,18,20) 109.3208 -DE/DX = 0.0 ! ! A40 A(1,18,21) 110.0673 -DE/DX = 0.0 ! ! A41 A(19,18,20) 107.5998 -DE/DX = 0.0 ! ! A42 A(19,18,21) 110.3344 -DE/DX = 0.0 ! ! A43 A(20,18,21) 110.4121 -DE/DX = 0.0 ! ! A44 A(2,21,18) 110.0673 -DE/DX = 0.0 ! ! A45 A(2,21,22) 109.0558 -DE/DX = 0.0 ! ! A46 A(2,21,23) 109.3208 -DE/DX = 0.0 ! ! A47 A(18,21,22) 110.3344 -DE/DX = 0.0 ! ! A48 A(18,21,23) 110.4121 -DE/DX = 0.0 ! ! A49 A(22,21,23) 107.5998 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 179.9883 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.6931 -DE/DX = 0.0 ! ! D3 D(11,1,4,3) 58.7962 -DE/DX = 0.0 ! ! D4 D(11,1,4,8) -121.8852 -DE/DX = 0.0 ! ! D5 D(18,1,4,3) -57.5777 -DE/DX = 0.0 ! ! D6 D(18,1,4,8) 121.7409 -DE/DX = 0.0 ! ! D7 D(4,1,11,9) -55.8783 -DE/DX = 0.0 ! ! D8 D(4,1,11,12) 66.5749 -DE/DX = 0.0 ! ! D9 D(4,1,11,14) -171.5881 -DE/DX = 0.0 ! ! D10 D(5,1,11,9) -178.521 -DE/DX = 0.0 ! ! D11 D(5,1,11,12) -56.0678 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) 65.7692 -DE/DX = 0.0 ! ! D13 D(18,1,11,9) 59.7016 -DE/DX = 0.0 ! ! D14 D(18,1,11,12) -177.8452 -DE/DX = 0.0 ! ! D15 D(18,1,11,14) -56.0082 -DE/DX = 0.0 ! ! D16 D(4,1,18,19) -66.1348 -DE/DX = 0.0 ! ! D17 D(4,1,18,20) 176.472 -DE/DX = 0.0 ! ! D18 D(4,1,18,21) 55.0359 -DE/DX = 0.0 ! ! D19 D(5,1,18,19) 57.3782 -DE/DX = 0.0 ! ! D20 D(5,1,18,20) -60.015 -DE/DX = 0.0 ! ! D21 D(5,1,18,21) 178.5489 -DE/DX = 0.0 ! ! D22 D(11,1,18,19) 178.8247 -DE/DX = 0.0 ! ! D23 D(11,1,18,20) 61.4315 -DE/DX = 0.0 ! ! D24 D(11,1,18,21) -60.0047 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) -179.9883 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) 0.6931 -DE/DX = 0.0 ! ! D27 D(9,2,3,4) -58.7962 -DE/DX = 0.0 ! ! D28 D(9,2,3,7) 121.8852 -DE/DX = 0.0 ! ! D29 D(21,2,3,4) 57.5777 -DE/DX = 0.0 ! ! D30 D(21,2,3,7) -121.7409 -DE/DX = 0.0 ! ! D31 D(3,2,9,10) -66.5749 -DE/DX = 0.0 ! ! D32 D(3,2,9,11) 55.8783 -DE/DX = 0.0 ! ! D33 D(3,2,9,13) 171.5881 -DE/DX = 0.0 ! ! D34 D(6,2,9,10) 56.0678 -DE/DX = 0.0 ! ! D35 D(6,2,9,11) 178.521 -DE/DX = 0.0 ! ! D36 D(6,2,9,13) -65.7692 -DE/DX = 0.0 ! ! D37 D(21,2,9,10) 177.8452 -DE/DX = 0.0 ! ! D38 D(21,2,9,11) -59.7016 -DE/DX = 0.0 ! ! D39 D(21,2,9,13) 56.0082 -DE/DX = 0.0 ! ! D40 D(3,2,21,18) -55.0359 -DE/DX = 0.0 ! ! D41 D(3,2,21,22) 66.1348 -DE/DX = 0.0 ! ! D42 D(3,2,21,23) -176.472 -DE/DX = 0.0 ! ! D43 D(6,2,21,18) -178.5489 -DE/DX = 0.0 ! ! D44 D(6,2,21,22) -57.3782 -DE/DX = 0.0 ! ! D45 D(6,2,21,23) 60.015 -DE/DX = 0.0 ! ! D46 D(9,2,21,18) 60.0047 -DE/DX = 0.0 ! ! D47 D(9,2,21,22) -178.8247 -DE/DX = 0.0 ! ! D48 D(9,2,21,23) -61.4315 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -179.2672 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 179.2672 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D53 D(2,9,11,1) 0.0 -DE/DX = 0.0 ! ! D54 D(2,9,11,12) -121.4983 -DE/DX = 0.0 ! ! D55 D(2,9,11,14) 121.3499 -DE/DX = 0.0 ! ! D56 D(10,9,11,1) 121.4983 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,11,14) -117.1518 -DE/DX = 0.0 ! ! D59 D(13,9,11,1) -121.3499 -DE/DX = 0.0 ! ! D60 D(13,9,11,12) 117.1518 -DE/DX = 0.0 ! ! D61 D(13,9,11,14) 0.0 -DE/DX = 0.0 ! ! D62 D(2,9,13,16) 61.4584 -DE/DX = 0.0 ! ! D63 D(2,9,13,17) -119.673 -DE/DX = 0.0 ! ! D64 D(10,9,13,16) -60.8244 -DE/DX = 0.0 ! ! D65 D(10,9,13,17) 118.0442 -DE/DX = 0.0 ! ! D66 D(11,9,13,16) -179.6242 -DE/DX = 0.0 ! ! D67 D(11,9,13,17) -0.7556 -DE/DX = 0.0 ! ! D68 D(1,11,14,15) -61.4584 -DE/DX = 0.0 ! ! D69 D(1,11,14,17) 119.673 -DE/DX = 0.0 ! ! D70 D(9,11,14,15) 179.6242 -DE/DX = 0.0 ! ! D71 D(9,11,14,17) 0.7556 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 60.8244 -DE/DX = 0.0 ! ! D73 D(12,11,14,17) -118.0442 -DE/DX = 0.0 ! ! D74 D(9,13,17,14) 1.2718 -DE/DX = 0.0 ! ! D75 D(16,13,17,14) -179.6431 -DE/DX = 0.0 ! ! D76 D(11,14,17,13) -1.2718 -DE/DX = 0.0 ! ! D77 D(15,14,17,13) 179.6431 -DE/DX = 0.0 ! ! D78 D(1,18,21,2) 0.0 -DE/DX = 0.0 ! ! D79 D(1,18,21,22) -120.4025 -DE/DX = 0.0 ! ! D80 D(1,18,21,23) 120.7827 -DE/DX = 0.0 ! ! D81 D(19,18,21,2) 120.4025 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -118.8148 -DE/DX = 0.0 ! ! D84 D(20,18,21,2) -120.7827 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 118.8148 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188308 1.289437 -0.030252 2 6 0 -1.188309 -1.289436 -0.030254 3 6 0 -2.406203 -0.672030 -0.661773 4 6 0 -2.406202 0.672034 -0.661772 5 1 0 -1.215721 2.407151 -0.044704 6 1 0 -1.215723 -2.407150 -0.044707 7 1 0 -3.195426 -1.316102 -1.058289 8 1 0 -3.195425 1.316107 -1.058287 9 6 0 0.025211 -0.774647 -0.819090 10 1 0 -0.002627 -1.181660 -1.863226 11 6 0 0.025212 0.774648 -0.819089 12 1 0 -0.002625 1.181662 -1.863225 13 6 0 1.346469 -1.143011 -0.185353 14 6 0 1.346471 1.143009 -0.185351 15 8 0 1.884164 2.208742 0.066086 16 8 0 1.884161 -2.208744 0.066082 17 8 0 2.080255 -0.000001 0.147520 18 6 0 -1.098074 0.762701 1.408846 19 1 0 -1.968204 1.151620 1.995543 20 1 0 -0.163873 1.153558 1.888855 21 6 0 -1.098075 -0.762702 1.408845 22 1 0 -1.968205 -1.151621 1.995541 23 1 0 -0.163874 -1.153561 1.888853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578873 0.000000 3 C 2.393625 1.504418 0.000000 4 C 1.504418 2.393625 1.344064 0.000000 5 H 1.118143 3.696717 3.358479 2.192864 0.000000 6 H 3.696717 1.118143 2.192864 3.358479 4.814301 7 H 3.445899 2.255235 1.093127 2.175496 4.336958 8 H 2.255235 3.445899 2.175496 1.093127 2.477288 9 C 2.520980 1.536198 2.438658 2.833620 3.501918 10 H 3.297265 2.185692 2.735030 3.264483 4.202164 11 C 1.536198 2.520980 2.833621 2.438658 2.191952 12 H 2.185692 3.297265 3.264483 2.735030 2.506081 13 C 3.516526 2.543737 3.812001 4.195701 4.380439 14 C 2.543737 3.516526 4.195701 3.812001 2.860535 15 O 3.208502 4.656889 5.218800 4.615028 3.108202 16 O 4.656889 3.208502 4.615028 5.218800 5.561297 17 O 3.518204 3.518204 4.608133 4.608133 4.085926 18 C 1.535121 2.508070 2.838506 2.450894 2.197923 19 H 2.175104 3.266625 3.252518 2.735539 2.511015 20 H 2.179656 3.271187 3.855713 3.430103 2.533087 21 C 2.508070 1.535121 2.450894 2.838507 3.489214 22 H 3.266625 2.175104 2.735539 3.252518 4.170574 23 H 3.271187 2.179656 3.430103 3.855713 4.186131 6 7 8 9 10 6 H 0.000000 7 H 2.477288 0.000000 8 H 4.336958 2.632209 0.000000 9 C 2.191952 3.274583 3.847202 0.000000 10 H 2.506081 3.295447 4.132883 1.121006 0.000000 11 C 3.501918 3.847202 3.274583 1.549296 2.217688 12 H 4.202164 4.132883 3.295447 2.217688 2.363322 13 C 2.860535 4.628261 5.238137 1.510973 2.153326 14 C 4.380439 5.238137 4.628261 2.413454 3.168504 15 O 5.561297 6.284184 5.278563 3.624893 4.333249 16 O 3.108202 5.278563 6.284184 2.509155 2.887404 17 O 4.085926 5.569463 5.569463 2.399504 3.126950 18 C 3.489214 3.847995 3.285101 2.930684 3.960682 19 H 4.170574 4.113589 3.295301 3.950490 4.919125 20 H 4.186131 4.896447 4.231120 3.329669 4.422370 21 C 2.197923 3.285101 3.847995 2.495117 3.475915 22 H 2.511015 3.295301 4.113589 3.469578 4.330645 23 H 2.533087 4.231120 4.896447 2.740855 3.755648 11 12 13 14 15 11 C 0.000000 12 H 1.121006 0.000000 13 C 2.413454 3.168504 0.000000 14 C 1.510973 2.153326 2.286020 0.000000 15 O 2.509155 2.887404 3.403907 1.219885 0.000000 16 O 3.624893 4.333249 1.219885 3.403907 4.417486 17 O 2.399504 3.126950 1.398469 1.398469 2.218925 18 C 2.495117 3.475915 3.485541 2.943110 3.576001 19 H 3.469578 4.330645 4.583524 3.967800 4.436332 20 H 2.740855 3.755648 3.443501 2.565848 2.937746 21 C 2.930684 3.960682 2.943110 3.485541 4.418849 22 H 3.950490 4.919125 3.967800 4.583524 5.464026 23 H 3.329669 4.422370 2.565848 3.443501 4.338435 16 17 18 19 20 16 O 0.000000 17 O 2.218925 0.000000 18 C 4.418849 3.503489 0.000000 19 H 5.464026 4.596895 1.119195 0.000000 20 H 4.338435 3.065788 1.120674 1.807483 0.000000 21 C 3.576001 3.503489 1.525403 2.183109 2.185222 22 H 4.436332 4.596895 2.183109 2.303240 2.929308 23 H 2.937746 3.065788 2.185222 2.929308 2.307119 21 22 23 21 C 0.000000 22 H 1.119195 0.000000 23 H 1.120674 1.807483 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.122962 -1.289437 -0.033014 2 6 0 1.122962 1.289437 -0.033014 3 6 0 2.343019 0.672032 -0.660343 4 6 0 2.343019 -0.672032 -0.660343 5 1 0 1.150425 -2.407150 -0.047372 6 1 0 1.150425 2.407150 -0.047372 7 1 0 3.133601 1.316104 -1.054143 8 1 0 3.133601 -1.316104 -1.054143 9 6 0 -0.087840 0.774648 -0.826018 10 1 0 -0.056413 1.181661 -1.870052 11 6 0 -0.087840 -0.774648 -0.826018 12 1 0 -0.056413 -1.181661 -1.870052 13 6 0 -1.411269 1.143010 -0.196826 14 6 0 -1.411269 -1.143010 -0.196826 15 8 0 -1.949822 -2.208743 0.052760 16 8 0 -1.949822 2.208743 0.052760 17 8 0 -2.146194 0.000000 0.133522 18 6 0 1.027781 -0.762701 1.405766 19 1 0 1.895889 -1.151620 1.995450 20 1 0 0.091935 -1.153559 1.882560 21 6 0 1.027781 0.762701 1.405766 22 1 0 1.895888 1.151620 1.995450 23 1 0 0.091935 1.153559 1.882560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961672 0.9031517 0.6743773 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59337 -1.48289 -1.45386 -1.37369 -1.21541 Alpha occ. eigenvalues -- -1.21095 -1.17972 -0.97500 -0.90160 -0.87237 Alpha occ. eigenvalues -- -0.84117 -0.79482 -0.69153 -0.68124 -0.66652 Alpha occ. eigenvalues -- -0.66010 -0.63041 -0.59972 -0.58577 -0.56732 Alpha occ. eigenvalues -- -0.55267 -0.54984 -0.53138 -0.51674 -0.51225 Alpha occ. eigenvalues -- -0.50696 -0.48908 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05509 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09106 0.10257 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12498 0.12501 0.12752 0.13202 0.13348 Alpha virt. eigenvalues -- 0.13557 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16663 0.17933 0.18794 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.066967 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066967 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163545 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163545 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877496 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877496 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854442 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854442 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136904 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857628 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.136904 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857628 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.694780 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.694780 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.254960 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.254960 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.249334 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164494 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.901350 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.902766 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.164494 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901350 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902766 Mulliken charges: 1 1 C -0.066967 2 C -0.066967 3 C -0.163545 4 C -0.163545 5 H 0.122504 6 H 0.122504 7 H 0.145558 8 H 0.145558 9 C -0.136904 10 H 0.142372 11 C -0.136904 12 H 0.142372 13 C 0.305220 14 C 0.305220 15 O -0.254960 16 O -0.254960 17 O -0.249334 18 C -0.164494 19 H 0.098650 20 H 0.097234 21 C -0.164494 22 H 0.098650 23 H 0.097234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055537 2 C 0.055537 3 C -0.017987 4 C -0.017987 9 C 0.005468 11 C 0.005468 13 C 0.305220 14 C 0.305220 15 O -0.254960 16 O -0.254960 17 O -0.249334 18 C 0.031390 21 C 0.031390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9903 Y= 0.0000 Z= -1.6545 Tot= 5.2574 N-N= 4.753696301664D+02 E-N=-8.523505102134D+02 KE=-4.740216962524D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RAM1|ZDO|C10H10O3|PN813|22-Oct-201 5|0||# opt freq ram1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.188307859,1.2894373701,-0.0302515745|C,-1.1883 093993,-1.289435997,-0.0302535095|C,-2.4062029604,-0.6720298851,-0.661 7734017|C,-2.4062021545,0.6720336447,-0.6617724074|H,-1.2157205931,2.4 071510442,-0.0447037109|H,-1.2157234678,-2.4071496103,-0.0447073179|H, -3.1954264029,-1.3161016467,-1.0582891774|H,-3.1954248175,1.3161069416 ,-1.0582872403|C,0.0252111507,-0.7746472085,-0.8190903953|H,-0.0026265 968,-1.1816596304,-1.8632264471|C,0.025212084,0.774648313,-0.819089205 2|H,-0.0026251422,1.1816623602,-1.8632246309|C,1.3464694339,-1.1430105 535,-0.1853527265|C,1.3464708084,1.143009099,-0.1853509527|O,1.8841635 473,2.2087418198,0.0660856984|O,1.8841609475,-2.2087442653,0.066082364 3|O,2.0802553172,-0.0000013964,0.1475202107|C,-1.0980739235,0.76270098 8,1.4088460138|H,-1.9682035943,1.1516198652,1.9955431806|H,-0.16387268 66,1.1535579888,1.8888548196|C,-1.0980747932,-0.7627018908,1.408844870 8|H,-1.9682049011,-1.1516206336,1.9955414775|H,-0.1638739966,-1.153560 7172,1.8888530616||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1599094|RM SD=2.610e-009|RMSF=1.597e-005|Dipole=-1.9610751,0.0000016,-0.6576743|P G=C01 [X(C10H10O3)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 14:51:49 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\exoproductopt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.188307859,1.2894373701,-0.0302515745 C,0,-1.1883093993,-1.289435997,-0.0302535095 C,0,-2.4062029604,-0.6720298851,-0.6617734017 C,0,-2.4062021545,0.6720336447,-0.6617724074 H,0,-1.2157205931,2.4071510442,-0.0447037109 H,0,-1.2157234678,-2.4071496103,-0.0447073179 H,0,-3.1954264029,-1.3161016467,-1.0582891774 H,0,-3.1954248175,1.3161069416,-1.0582872403 C,0,0.0252111507,-0.7746472085,-0.8190903953 H,0,-0.0026265968,-1.1816596304,-1.8632264471 C,0,0.025212084,0.774648313,-0.8190892052 H,0,-0.0026251422,1.1816623602,-1.8632246309 C,0,1.3464694339,-1.1430105535,-0.1853527265 C,0,1.3464708084,1.143009099,-0.1853509527 O,0,1.8841635473,2.2087418198,0.0660856984 O,0,1.8841609475,-2.2087442653,0.0660823643 O,0,2.0802553172,-0.0000013964,0.1475202107 C,0,-1.0980739235,0.762700988,1.4088460138 H,0,-1.9682035943,1.1516198652,1.9955431806 H,0,-0.1638726866,1.1535579888,1.8888548196 C,0,-1.0980747932,-0.7627018908,1.4088448708 H,0,-1.9682049011,-1.1516206336,1.9955414775 H,0,-0.1638739966,-1.1535607172,1.8888530616 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5044 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1181 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5362 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.5351 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5044 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1181 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5362 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.5351 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3441 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0931 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0931 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.121 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.5493 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.511 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.121 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.511 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.2199 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.3985 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.2199 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.3985 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1192 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1207 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5254 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1192 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1207 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 112.6415 calculate D2E/DX2 analytically ! ! A2 A(4,1,11) 106.6437 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 107.475 calculate D2E/DX2 analytically ! ! A4 A(5,1,11) 110.3471 calculate D2E/DX2 analytically ! ! A5 A(5,1,18) 110.8885 calculate D2E/DX2 analytically ! ! A6 A(11,1,18) 108.6608 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 112.6415 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 106.6437 calculate D2E/DX2 analytically ! ! A9 A(3,2,21) 107.475 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 110.3471 calculate D2E/DX2 analytically ! ! A11 A(6,2,21) 110.8885 calculate D2E/DX2 analytically ! ! A12 A(9,2,21) 108.6608 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.2296 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 119.666 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 126.1004 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.2296 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.666 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 126.1004 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 109.6943 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 109.579 calculate D2E/DX2 analytically ! ! A21 A(2,9,13) 113.1847 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 111.2894 calculate D2E/DX2 analytically ! ! A23 A(10,9,13) 108.8967 calculate D2E/DX2 analytically ! ! A24 A(11,9,13) 104.1104 calculate D2E/DX2 analytically ! ! A25 A(1,11,9) 109.579 calculate D2E/DX2 analytically ! ! A26 A(1,11,12) 109.6943 calculate D2E/DX2 analytically ! ! A27 A(1,11,14) 113.1847 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 111.2894 calculate D2E/DX2 analytically ! ! A29 A(9,11,14) 104.1104 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.8967 calculate D2E/DX2 analytically ! ! A31 A(9,13,16) 133.2249 calculate D2E/DX2 analytically ! ! A32 A(9,13,17) 111.0634 calculate D2E/DX2 analytically ! ! A33 A(16,13,17) 115.7032 calculate D2E/DX2 analytically ! ! A34 A(11,14,15) 133.2249 calculate D2E/DX2 analytically ! ! A35 A(11,14,17) 111.0634 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 115.7032 calculate D2E/DX2 analytically ! ! A37 A(13,17,14) 109.6367 calculate D2E/DX2 analytically ! ! A38 A(1,18,19) 109.0558 calculate D2E/DX2 analytically ! ! A39 A(1,18,20) 109.3208 calculate D2E/DX2 analytically ! ! A40 A(1,18,21) 110.0673 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 107.5998 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 110.3344 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 110.4121 calculate D2E/DX2 analytically ! ! A44 A(2,21,18) 110.0673 calculate D2E/DX2 analytically ! ! A45 A(2,21,22) 109.0558 calculate D2E/DX2 analytically ! ! A46 A(2,21,23) 109.3208 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 110.3344 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 110.4121 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 107.5998 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 179.9883 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.6931 calculate D2E/DX2 analytically ! ! D3 D(11,1,4,3) 58.7962 calculate D2E/DX2 analytically ! ! D4 D(11,1,4,8) -121.8852 calculate D2E/DX2 analytically ! ! D5 D(18,1,4,3) -57.5777 calculate D2E/DX2 analytically ! ! D6 D(18,1,4,8) 121.7409 calculate D2E/DX2 analytically ! ! D7 D(4,1,11,9) -55.8783 calculate D2E/DX2 analytically ! ! D8 D(4,1,11,12) 66.5749 calculate D2E/DX2 analytically ! ! D9 D(4,1,11,14) -171.5881 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,9) -178.521 calculate D2E/DX2 analytically ! ! D11 D(5,1,11,12) -56.0678 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,14) 65.7692 calculate D2E/DX2 analytically ! ! D13 D(18,1,11,9) 59.7016 calculate D2E/DX2 analytically ! ! D14 D(18,1,11,12) -177.8452 calculate D2E/DX2 analytically ! ! D15 D(18,1,11,14) -56.0082 calculate D2E/DX2 analytically ! ! D16 D(4,1,18,19) -66.1348 calculate D2E/DX2 analytically ! ! D17 D(4,1,18,20) 176.472 calculate D2E/DX2 analytically ! ! D18 D(4,1,18,21) 55.0359 calculate D2E/DX2 analytically ! ! D19 D(5,1,18,19) 57.3782 calculate D2E/DX2 analytically ! ! D20 D(5,1,18,20) -60.015 calculate D2E/DX2 analytically ! ! D21 D(5,1,18,21) 178.5489 calculate D2E/DX2 analytically ! ! D22 D(11,1,18,19) 178.8247 calculate D2E/DX2 analytically ! ! D23 D(11,1,18,20) 61.4315 calculate D2E/DX2 analytically ! ! D24 D(11,1,18,21) -60.0047 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) -179.9883 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,7) 0.6931 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,4) -58.7962 calculate D2E/DX2 analytically ! ! D28 D(9,2,3,7) 121.8852 calculate D2E/DX2 analytically ! ! D29 D(21,2,3,4) 57.5777 calculate D2E/DX2 analytically ! ! D30 D(21,2,3,7) -121.7409 calculate D2E/DX2 analytically ! ! D31 D(3,2,9,10) -66.5749 calculate D2E/DX2 analytically ! ! D32 D(3,2,9,11) 55.8783 calculate D2E/DX2 analytically ! ! D33 D(3,2,9,13) 171.5881 calculate D2E/DX2 analytically ! ! D34 D(6,2,9,10) 56.0678 calculate D2E/DX2 analytically ! ! D35 D(6,2,9,11) 178.521 calculate D2E/DX2 analytically ! ! D36 D(6,2,9,13) -65.7692 calculate D2E/DX2 analytically ! ! D37 D(21,2,9,10) 177.8452 calculate D2E/DX2 analytically ! ! D38 D(21,2,9,11) -59.7016 calculate D2E/DX2 analytically ! ! D39 D(21,2,9,13) 56.0082 calculate D2E/DX2 analytically ! ! D40 D(3,2,21,18) -55.0359 calculate D2E/DX2 analytically ! ! D41 D(3,2,21,22) 66.1348 calculate D2E/DX2 analytically ! ! D42 D(3,2,21,23) -176.472 calculate D2E/DX2 analytically ! ! D43 D(6,2,21,18) -178.5489 calculate D2E/DX2 analytically ! ! D44 D(6,2,21,22) -57.3782 calculate D2E/DX2 analytically ! ! D45 D(6,2,21,23) 60.015 calculate D2E/DX2 analytically ! ! D46 D(9,2,21,18) 60.0047 calculate D2E/DX2 analytically ! ! D47 D(9,2,21,22) -178.8247 calculate D2E/DX2 analytically ! ! D48 D(9,2,21,23) -61.4315 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) 0.0 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,8) -179.2672 calculate D2E/DX2 analytically ! ! D51 D(7,3,4,1) 179.2672 calculate D2E/DX2 analytically ! ! D52 D(7,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D53 D(2,9,11,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,9,11,12) -121.4983 calculate D2E/DX2 analytically ! ! D55 D(2,9,11,14) 121.3499 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,1) 121.4983 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D58 D(10,9,11,14) -117.1518 calculate D2E/DX2 analytically ! ! D59 D(13,9,11,1) -121.3499 calculate D2E/DX2 analytically ! ! D60 D(13,9,11,12) 117.1518 calculate D2E/DX2 analytically ! ! D61 D(13,9,11,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,9,13,16) 61.4584 calculate D2E/DX2 analytically ! ! D63 D(2,9,13,17) -119.673 calculate D2E/DX2 analytically ! ! D64 D(10,9,13,16) -60.8244 calculate D2E/DX2 analytically ! ! D65 D(10,9,13,17) 118.0442 calculate D2E/DX2 analytically ! ! D66 D(11,9,13,16) -179.6242 calculate D2E/DX2 analytically ! ! D67 D(11,9,13,17) -0.7556 calculate D2E/DX2 analytically ! ! D68 D(1,11,14,15) -61.4584 calculate D2E/DX2 analytically ! ! D69 D(1,11,14,17) 119.673 calculate D2E/DX2 analytically ! ! D70 D(9,11,14,15) 179.6242 calculate D2E/DX2 analytically ! ! D71 D(9,11,14,17) 0.7556 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 60.8244 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,17) -118.0442 calculate D2E/DX2 analytically ! ! D74 D(9,13,17,14) 1.2718 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,14) -179.6431 calculate D2E/DX2 analytically ! ! D76 D(11,14,17,13) -1.2718 calculate D2E/DX2 analytically ! ! D77 D(15,14,17,13) 179.6431 calculate D2E/DX2 analytically ! ! D78 D(1,18,21,2) 0.0 calculate D2E/DX2 analytically ! ! D79 D(1,18,21,22) -120.4025 calculate D2E/DX2 analytically ! ! D80 D(1,18,21,23) 120.7827 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,2) 120.4025 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -118.8148 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,2) -120.7827 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 118.8148 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) 0.0 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 -1.188308 1.289437 -0.030252 2 6 0 -1.188309 -1.289436 -0.030254 3 6 0 -2.406203 -0.672030 -0.661773 4 6 0 -2.406202 0.672034 -0.661772 5 1 0 -1.215721 2.407151 -0.044704 6 1 0 -1.215723 -2.407150 -0.044707 7 1 0 -3.195426 -1.316102 -1.058289 8 1 0 -3.195425 1.316107 -1.058287 9 6 0 0.025211 -0.774647 -0.819090 10 1 0 -0.002627 -1.181660 -1.863226 11 6 0 0.025212 0.774648 -0.819089 12 1 0 -0.002625 1.181662 -1.863225 13 6 0 1.346469 -1.143011 -0.185353 14 6 0 1.346471 1.143009 -0.185351 15 8 0 1.884164 2.208742 0.066086 16 8 0 1.884161 -2.208744 0.066082 17 8 0 2.080255 -0.000001 0.147520 18 6 0 -1.098074 0.762701 1.408846 19 1 0 -1.968204 1.151620 1.995543 20 1 0 -0.163873 1.153558 1.888855 21 6 0 -1.098075 -0.762702 1.408845 22 1 0 -1.968205 -1.151621 1.995541 23 1 0 -0.163874 -1.153561 1.888853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578873 0.000000 3 C 2.393625 1.504418 0.000000 4 C 1.504418 2.393625 1.344064 0.000000 5 H 1.118143 3.696717 3.358479 2.192864 0.000000 6 H 3.696717 1.118143 2.192864 3.358479 4.814301 7 H 3.445899 2.255235 1.093127 2.175496 4.336958 8 H 2.255235 3.445899 2.175496 1.093127 2.477288 9 C 2.520980 1.536198 2.438658 2.833620 3.501918 10 H 3.297265 2.185692 2.735030 3.264483 4.202164 11 C 1.536198 2.520980 2.833621 2.438658 2.191952 12 H 2.185692 3.297265 3.264483 2.735030 2.506081 13 C 3.516526 2.543737 3.812001 4.195701 4.380439 14 C 2.543737 3.516526 4.195701 3.812001 2.860535 15 O 3.208502 4.656889 5.218800 4.615028 3.108202 16 O 4.656889 3.208502 4.615028 5.218800 5.561297 17 O 3.518204 3.518204 4.608133 4.608133 4.085926 18 C 1.535121 2.508070 2.838506 2.450894 2.197923 19 H 2.175104 3.266625 3.252518 2.735539 2.511015 20 H 2.179656 3.271187 3.855713 3.430103 2.533087 21 C 2.508070 1.535121 2.450894 2.838507 3.489214 22 H 3.266625 2.175104 2.735539 3.252518 4.170574 23 H 3.271187 2.179656 3.430103 3.855713 4.186131 6 7 8 9 10 6 H 0.000000 7 H 2.477288 0.000000 8 H 4.336958 2.632209 0.000000 9 C 2.191952 3.274583 3.847202 0.000000 10 H 2.506081 3.295447 4.132883 1.121006 0.000000 11 C 3.501918 3.847202 3.274583 1.549296 2.217688 12 H 4.202164 4.132883 3.295447 2.217688 2.363322 13 C 2.860535 4.628261 5.238137 1.510973 2.153326 14 C 4.380439 5.238137 4.628261 2.413454 3.168504 15 O 5.561297 6.284184 5.278563 3.624893 4.333249 16 O 3.108202 5.278563 6.284184 2.509155 2.887404 17 O 4.085926 5.569463 5.569463 2.399504 3.126950 18 C 3.489214 3.847995 3.285101 2.930684 3.960682 19 H 4.170574 4.113589 3.295301 3.950490 4.919125 20 H 4.186131 4.896447 4.231120 3.329669 4.422370 21 C 2.197923 3.285101 3.847995 2.495117 3.475915 22 H 2.511015 3.295301 4.113589 3.469578 4.330645 23 H 2.533087 4.231120 4.896447 2.740855 3.755648 11 12 13 14 15 11 C 0.000000 12 H 1.121006 0.000000 13 C 2.413454 3.168504 0.000000 14 C 1.510973 2.153326 2.286020 0.000000 15 O 2.509155 2.887404 3.403907 1.219885 0.000000 16 O 3.624893 4.333249 1.219885 3.403907 4.417486 17 O 2.399504 3.126950 1.398469 1.398469 2.218925 18 C 2.495117 3.475915 3.485541 2.943110 3.576001 19 H 3.469578 4.330645 4.583524 3.967800 4.436332 20 H 2.740855 3.755648 3.443501 2.565848 2.937746 21 C 2.930684 3.960682 2.943110 3.485541 4.418849 22 H 3.950490 4.919125 3.967800 4.583524 5.464026 23 H 3.329669 4.422370 2.565848 3.443501 4.338435 16 17 18 19 20 16 O 0.000000 17 O 2.218925 0.000000 18 C 4.418849 3.503489 0.000000 19 H 5.464026 4.596895 1.119195 0.000000 20 H 4.338435 3.065788 1.120674 1.807483 0.000000 21 C 3.576001 3.503489 1.525403 2.183109 2.185222 22 H 4.436332 4.596895 2.183109 2.303240 2.929308 23 H 2.937746 3.065788 2.185222 2.929308 2.307119 21 22 23 21 C 0.000000 22 H 1.119195 0.000000 23 H 1.120674 1.807483 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.122962 -1.289437 -0.033014 2 6 0 1.122962 1.289437 -0.033014 3 6 0 2.343019 0.672032 -0.660343 4 6 0 2.343019 -0.672032 -0.660343 5 1 0 1.150425 -2.407150 -0.047372 6 1 0 1.150425 2.407150 -0.047372 7 1 0 3.133601 1.316104 -1.054143 8 1 0 3.133601 -1.316104 -1.054143 9 6 0 -0.087840 0.774648 -0.826018 10 1 0 -0.056413 1.181661 -1.870052 11 6 0 -0.087840 -0.774648 -0.826018 12 1 0 -0.056413 -1.181661 -1.870052 13 6 0 -1.411269 1.143010 -0.196826 14 6 0 -1.411269 -1.143010 -0.196826 15 8 0 -1.949822 -2.208743 0.052760 16 8 0 -1.949822 2.208743 0.052760 17 8 0 -2.146194 0.000000 0.133522 18 6 0 1.027781 -0.762701 1.405766 19 1 0 1.895889 -1.151620 1.995450 20 1 0 0.091935 -1.153559 1.882560 21 6 0 1.027781 0.762701 1.405766 22 1 0 1.895888 1.151620 1.995450 23 1 0 0.091935 1.153559 1.882560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961672 0.9031517 0.6743773 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3696301664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\exoproductopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159909373370 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.00D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=3.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=8.10D-07 Max=6.53D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.12D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.34D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.88 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59337 -1.48289 -1.45386 -1.37369 -1.21541 Alpha occ. eigenvalues -- -1.21095 -1.17972 -0.97500 -0.90160 -0.87237 Alpha occ. eigenvalues -- -0.84117 -0.79482 -0.69153 -0.68124 -0.66652 Alpha occ. eigenvalues -- -0.66010 -0.63041 -0.59972 -0.58577 -0.56732 Alpha occ. eigenvalues -- -0.55267 -0.54984 -0.53138 -0.51674 -0.51225 Alpha occ. eigenvalues -- -0.50696 -0.48908 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05509 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09106 0.10257 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12498 0.12501 0.12752 0.13202 0.13348 Alpha virt. eigenvalues -- 0.13557 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16663 0.17933 0.18794 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.066967 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066967 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163545 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163545 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877496 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877496 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854442 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854442 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136904 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857628 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.136904 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857628 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.694780 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.694780 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.254960 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.254960 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.249334 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164494 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.901350 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.902766 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.164494 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901350 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902766 Mulliken charges: 1 1 C -0.066967 2 C -0.066967 3 C -0.163545 4 C -0.163545 5 H 0.122504 6 H 0.122504 7 H 0.145558 8 H 0.145558 9 C -0.136904 10 H 0.142372 11 C -0.136904 12 H 0.142372 13 C 0.305220 14 C 0.305220 15 O -0.254960 16 O -0.254960 17 O -0.249334 18 C -0.164494 19 H 0.098650 20 H 0.097234 21 C -0.164494 22 H 0.098650 23 H 0.097234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055537 2 C 0.055537 3 C -0.017987 4 C -0.017987 9 C 0.005468 11 C 0.005468 13 C 0.305220 14 C 0.305220 15 O -0.254960 16 O -0.254960 17 O -0.249334 18 C 0.031390 21 C 0.031390 APT charges: 1 1 C 0.035817 2 C 0.035817 3 C -0.149192 4 C -0.149192 5 H 0.064833 6 H 0.064833 7 H 0.129786 8 H 0.129786 9 C -0.163195 10 H 0.091417 11 C -0.163195 12 H 0.091417 13 C 1.132323 14 C 1.132323 15 O -0.714191 16 O -0.714191 17 O -0.907889 18 C -0.061428 19 H 0.046325 20 H 0.041457 21 C -0.061428 22 H 0.046325 23 H 0.041457 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100650 2 C 0.100650 3 C -0.019406 4 C -0.019406 9 C -0.071777 11 C -0.071777 13 C 1.132323 14 C 1.132323 15 O -0.714191 16 O -0.714191 17 O -0.907889 18 C 0.026354 21 C 0.026354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9903 Y= 0.0000 Z= -1.6545 Tot= 5.2574 N-N= 4.753696301664D+02 E-N=-8.523505102123D+02 KE=-4.740216962540D+01 Exact polarizability: 81.403 0.000 110.534 -10.204 0.000 56.696 Approx polarizability: 55.290 0.000 94.382 -8.915 0.000 39.337 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 --- -0.1045 -0.0793 -0.0027 2.8502 3.7541 3.8212 Low frequencies --- 70.8086 148.6794 168.8647 Diagonal vibrational polarizability: 9.6885400 15.3327234 8.7630567 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 -- 70.8085 148.6794 168.8647 Red. masses -- 5.1786 10.9973 6.0692 Frc consts -- 0.0153 0.1432 0.1020 IR Inten -- 0.1452 4.1142 1.9430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.13 -0.04 0.00 -0.05 -0.05 0.00 -0.07 2 6 0.03 0.03 -0.13 -0.04 0.00 -0.05 -0.05 0.00 -0.07 3 6 0.01 -0.06 -0.09 0.01 0.00 0.05 0.02 0.00 0.08 4 6 -0.01 -0.06 0.09 0.01 0.00 0.05 0.02 0.00 0.08 5 1 -0.06 0.03 0.26 -0.04 0.00 -0.05 -0.04 0.00 -0.08 6 1 0.06 0.03 -0.26 -0.04 0.00 -0.05 -0.04 0.00 -0.08 7 1 0.01 -0.12 -0.17 0.04 0.00 0.12 0.08 0.00 0.18 8 1 -0.01 -0.12 0.17 0.04 0.00 0.12 0.08 0.00 0.18 9 6 -0.02 -0.03 -0.02 0.00 0.00 -0.12 0.00 0.00 -0.15 10 1 -0.12 -0.06 -0.03 0.00 0.02 -0.11 -0.03 0.03 -0.13 11 6 0.02 -0.03 0.02 0.00 0.00 -0.12 0.00 0.00 -0.15 12 1 0.12 -0.06 0.03 0.00 -0.02 -0.11 -0.03 -0.03 -0.13 13 6 0.03 -0.05 0.09 0.02 0.00 -0.06 0.07 0.00 0.02 14 6 -0.03 -0.05 -0.09 0.02 0.00 -0.06 0.07 0.00 0.02 15 8 -0.08 -0.06 -0.25 0.23 0.00 0.39 0.08 -0.01 -0.01 16 8 0.08 -0.06 0.25 0.23 0.00 0.39 0.08 0.01 -0.01 17 8 0.00 -0.06 0.00 -0.13 0.00 -0.39 0.22 0.00 0.35 18 6 -0.07 0.19 0.07 -0.17 0.00 -0.06 -0.24 0.00 -0.08 19 1 -0.14 0.17 0.16 -0.23 0.00 0.02 -0.32 0.00 0.04 20 1 -0.13 0.32 0.05 -0.21 -0.01 -0.14 -0.30 0.00 -0.20 21 6 0.07 0.19 -0.07 -0.17 0.00 -0.06 -0.24 0.00 -0.08 22 1 0.14 0.17 -0.16 -0.23 0.00 0.02 -0.32 0.00 0.04 23 1 0.13 0.32 -0.05 -0.21 0.01 -0.14 -0.30 0.00 -0.20 4 5 6 A A A Frequencies -- 195.8947 267.2721 343.3473 Red. masses -- 3.1537 2.4055 5.6556 Frc consts -- 0.0713 0.1012 0.3928 IR Inten -- 1.4291 0.6762 11.1332 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.01 -0.05 -0.02 0.03 0.07 0.00 -0.11 2 6 -0.07 0.00 -0.01 0.05 -0.02 -0.03 0.07 0.00 -0.11 3 6 -0.02 0.08 0.03 0.02 -0.12 0.01 0.20 0.00 0.12 4 6 0.02 0.08 -0.03 -0.02 -0.12 -0.01 0.20 0.00 0.12 5 1 0.16 0.00 0.01 -0.17 -0.02 0.05 0.09 0.00 -0.15 6 1 -0.16 0.00 -0.01 0.17 -0.02 -0.05 0.09 0.00 -0.15 7 1 -0.05 0.13 0.06 0.06 -0.17 0.01 0.33 0.00 0.39 8 1 0.05 0.13 -0.06 -0.06 -0.17 -0.01 0.33 0.00 0.39 9 6 0.00 -0.09 -0.06 0.00 0.07 0.00 0.01 0.01 -0.03 10 1 0.02 -0.16 -0.08 -0.03 0.09 0.01 -0.06 -0.01 -0.04 11 6 0.00 -0.09 0.06 0.00 0.07 0.00 0.01 -0.01 -0.03 12 1 -0.02 -0.16 0.08 0.03 0.09 -0.01 -0.06 0.01 -0.04 13 6 0.03 -0.02 -0.04 -0.02 0.04 0.02 -0.01 0.01 0.01 14 6 -0.03 -0.02 0.04 0.02 0.04 -0.02 -0.01 -0.01 0.01 15 8 -0.17 0.03 -0.05 0.11 0.00 -0.03 -0.26 0.13 0.10 16 8 0.17 0.03 0.05 -0.11 0.00 0.03 -0.26 -0.13 0.10 17 8 0.00 0.02 0.00 0.00 0.01 0.00 0.02 0.00 -0.03 18 6 0.16 -0.01 0.01 0.13 0.02 0.02 0.03 0.00 -0.11 19 1 0.34 0.19 -0.11 0.35 0.21 -0.16 0.02 0.00 -0.08 20 1 0.32 -0.20 0.15 0.32 -0.14 0.24 0.02 0.00 -0.13 21 6 -0.16 -0.01 -0.01 -0.13 0.02 -0.02 0.03 0.00 -0.11 22 1 -0.34 0.19 0.11 -0.35 0.21 0.16 0.02 0.00 -0.08 23 1 -0.32 -0.20 -0.15 -0.32 -0.14 -0.24 0.02 0.00 -0.13 7 8 9 A A A Frequencies -- 386.4338 404.8796 451.0609 Red. masses -- 3.5941 2.8604 4.6290 Frc consts -- 0.3162 0.2763 0.5549 IR Inten -- 0.1004 5.9757 9.2025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.07 -0.08 0.00 -0.06 0.12 0.00 -0.07 2 6 0.08 0.05 0.07 -0.08 0.00 -0.06 0.12 0.00 -0.07 3 6 0.12 -0.01 0.19 0.02 0.00 0.14 0.13 0.00 -0.04 4 6 -0.12 -0.01 -0.19 0.02 0.00 0.14 0.13 0.00 -0.04 5 1 -0.07 0.04 0.05 -0.13 0.00 -0.10 0.16 0.00 -0.11 6 1 0.07 0.04 -0.05 -0.13 0.00 -0.10 0.16 0.00 -0.11 7 1 0.29 -0.04 0.47 0.16 0.00 0.42 0.16 0.00 0.00 8 1 -0.29 -0.04 -0.47 0.16 0.00 0.42 0.16 0.00 0.00 9 6 0.07 -0.02 0.06 -0.08 -0.02 -0.04 -0.02 -0.01 0.16 10 1 0.09 0.04 0.08 -0.11 0.00 -0.04 -0.20 -0.03 0.14 11 6 -0.07 -0.02 -0.06 -0.08 0.02 -0.04 -0.02 0.01 0.16 12 1 -0.09 0.04 -0.08 -0.11 0.00 -0.04 -0.20 0.03 0.14 13 6 0.05 -0.07 0.04 -0.07 -0.01 0.00 -0.04 -0.01 0.17 14 6 -0.05 -0.07 -0.04 -0.07 0.01 0.00 -0.04 0.01 0.17 15 8 -0.05 -0.06 0.05 0.09 -0.07 -0.03 0.06 -0.10 -0.08 16 8 0.05 -0.06 -0.05 0.09 0.07 -0.03 0.06 0.10 -0.08 17 8 0.00 -0.05 0.00 -0.09 0.00 0.05 -0.19 0.00 -0.02 18 6 0.00 0.14 -0.06 0.11 0.00 -0.04 -0.10 0.00 -0.09 19 1 0.04 0.12 -0.14 0.25 0.01 -0.22 -0.26 -0.02 0.13 20 1 0.02 0.13 -0.02 0.22 -0.02 0.14 -0.23 0.02 -0.30 21 6 0.00 0.14 0.06 0.11 0.00 -0.04 -0.10 0.00 -0.09 22 1 -0.04 0.12 0.14 0.25 -0.01 -0.22 -0.26 0.02 0.13 23 1 -0.02 0.13 0.02 0.22 0.02 0.14 -0.23 -0.02 -0.30 10 11 12 A A A Frequencies -- 504.3238 585.7023 629.4758 Red. masses -- 3.7709 4.3128 4.7646 Frc consts -- 0.5651 0.8717 1.1123 IR Inten -- 6.0115 7.6606 0.0017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.03 0.16 -0.09 0.01 -0.02 0.00 0.14 2 6 0.05 0.03 0.03 -0.16 -0.09 -0.01 0.02 0.00 -0.14 3 6 -0.05 0.01 -0.13 -0.08 -0.11 0.12 0.13 0.13 0.01 4 6 0.05 0.01 0.13 0.08 -0.11 -0.12 -0.13 0.13 -0.01 5 1 -0.09 0.03 -0.05 0.15 -0.08 0.14 0.13 0.00 0.08 6 1 0.09 0.03 0.05 -0.15 -0.08 -0.14 -0.13 0.00 -0.08 7 1 -0.17 -0.02 -0.40 -0.07 0.02 0.34 0.28 0.06 0.23 8 1 0.17 -0.02 0.40 0.07 0.02 -0.34 -0.28 0.06 -0.23 9 6 -0.01 0.05 0.13 -0.13 -0.06 0.06 0.00 -0.08 -0.01 10 1 -0.14 0.23 0.19 -0.29 -0.01 0.07 -0.26 -0.14 -0.03 11 6 0.01 0.05 -0.13 0.13 -0.06 -0.06 0.00 -0.08 0.01 12 1 0.14 0.23 -0.19 0.29 -0.01 -0.07 0.26 -0.14 0.03 13 6 0.02 -0.09 0.19 -0.11 0.02 0.14 0.11 0.04 0.22 14 6 -0.02 -0.09 -0.19 0.11 0.02 -0.14 -0.11 0.04 -0.22 15 8 -0.10 0.02 0.11 0.01 0.13 0.02 0.07 0.01 0.04 16 8 0.10 0.02 -0.11 -0.01 0.13 -0.02 -0.07 0.01 -0.04 17 8 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 18 6 0.03 0.01 -0.02 0.02 0.07 -0.03 0.00 -0.12 0.15 19 1 0.14 0.05 -0.15 -0.10 0.09 0.15 0.00 -0.06 0.18 20 1 0.11 -0.05 0.09 -0.08 0.09 -0.20 0.01 -0.08 0.21 21 6 -0.03 0.01 0.02 -0.02 0.07 0.03 0.00 -0.12 -0.15 22 1 -0.14 0.05 0.15 0.10 0.09 -0.15 0.00 -0.06 -0.18 23 1 -0.11 -0.05 -0.09 0.08 0.09 0.20 -0.01 -0.08 -0.21 13 14 15 A A A Frequencies -- 651.6544 652.7696 692.2214 Red. masses -- 4.8665 7.2646 12.0604 Frc consts -- 1.2176 1.8238 3.4049 IR Inten -- 5.6241 10.3215 1.7041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.09 -0.08 -0.22 -0.05 -0.03 -0.09 0.00 2 6 0.01 0.06 -0.09 -0.08 0.22 -0.05 -0.03 0.09 0.00 3 6 0.07 0.00 0.05 -0.19 0.00 0.08 -0.08 0.00 0.03 4 6 -0.07 0.00 -0.05 -0.19 0.00 0.08 -0.08 0.00 0.03 5 1 -0.13 0.05 -0.04 -0.09 -0.21 -0.07 -0.09 -0.09 -0.01 6 1 0.13 0.05 0.04 -0.09 0.21 -0.07 -0.09 0.09 -0.01 7 1 0.25 -0.07 0.29 -0.02 -0.13 0.19 -0.08 -0.05 -0.05 8 1 -0.25 -0.07 -0.29 -0.02 0.13 0.19 -0.08 0.05 -0.05 9 6 -0.09 0.20 -0.07 0.04 0.04 0.08 0.10 -0.06 -0.05 10 1 -0.18 0.25 -0.04 -0.17 -0.08 0.03 -0.10 0.12 0.01 11 6 0.09 0.20 0.07 0.04 -0.04 0.08 0.10 0.06 -0.05 12 1 0.18 0.25 0.04 -0.17 0.08 0.03 -0.10 -0.12 0.01 13 6 -0.17 -0.10 -0.07 0.20 0.09 0.22 0.11 -0.36 0.13 14 6 0.17 -0.10 0.07 0.20 -0.09 0.22 0.11 0.36 0.13 15 8 -0.11 0.03 0.02 -0.04 -0.04 -0.05 0.10 0.39 -0.09 16 8 0.11 0.03 -0.02 -0.04 0.04 -0.05 0.10 -0.39 -0.09 17 8 0.00 -0.16 0.00 0.18 0.00 -0.21 -0.33 0.00 0.08 18 6 -0.01 -0.10 0.12 -0.02 -0.02 -0.14 -0.01 -0.01 -0.04 19 1 -0.06 -0.10 0.18 0.11 0.10 -0.23 0.07 0.06 -0.10 20 1 -0.03 -0.06 0.12 0.08 -0.01 0.06 0.06 -0.02 0.07 21 6 0.01 -0.10 -0.12 -0.02 0.02 -0.14 -0.01 0.01 -0.04 22 1 0.06 -0.10 -0.18 0.11 -0.10 -0.23 0.07 -0.06 -0.10 23 1 0.03 -0.06 -0.12 0.08 0.01 0.06 0.06 0.02 0.07 16 17 18 A A A Frequencies -- 733.5610 805.0722 826.3266 Red. masses -- 5.1053 5.1751 1.3177 Frc consts -- 1.6186 1.9762 0.5301 IR Inten -- 7.1754 6.6444 26.1825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.25 -0.02 0.11 0.04 0.01 -0.02 0.02 -0.01 2 6 -0.06 -0.25 -0.02 -0.11 0.04 -0.01 -0.02 -0.02 -0.01 3 6 0.08 -0.01 -0.05 -0.14 -0.09 0.07 -0.05 0.00 -0.06 4 6 0.08 0.01 -0.05 0.14 -0.09 -0.07 -0.05 0.00 -0.06 5 1 -0.11 0.24 0.01 -0.08 0.04 -0.07 -0.05 0.02 0.02 6 1 -0.11 -0.24 0.01 0.08 0.04 0.07 -0.05 -0.02 0.02 7 1 -0.04 0.16 -0.01 -0.20 0.05 0.14 0.20 0.00 0.45 8 1 -0.04 -0.16 -0.01 0.20 0.05 -0.14 0.20 0.00 0.45 9 6 -0.06 -0.02 -0.13 0.03 0.18 -0.16 -0.01 0.00 0.00 10 1 -0.24 0.17 -0.05 -0.06 0.18 -0.15 -0.01 0.01 0.00 11 6 -0.06 0.02 -0.13 -0.03 0.18 0.16 -0.01 0.00 0.00 12 1 -0.24 -0.17 -0.05 0.06 0.18 0.15 -0.01 -0.01 0.00 13 6 0.12 0.02 0.20 0.22 -0.02 0.08 0.02 -0.01 0.01 14 6 0.12 -0.02 0.20 -0.22 -0.02 -0.08 0.02 0.01 0.01 15 8 -0.03 0.00 -0.04 -0.02 -0.12 0.05 0.01 0.02 -0.01 16 8 -0.03 0.00 -0.04 0.02 -0.12 -0.05 0.01 -0.02 -0.01 17 8 0.03 0.00 -0.12 0.00 0.06 0.00 0.02 0.00 -0.01 18 6 -0.05 0.02 0.12 0.06 -0.01 0.02 0.06 0.00 0.04 19 1 0.12 0.02 -0.11 -0.13 0.01 0.29 -0.19 -0.23 0.22 20 1 0.11 -0.16 0.25 -0.09 -0.03 -0.27 -0.16 0.20 -0.19 21 6 -0.05 -0.02 0.12 -0.06 -0.01 -0.02 0.06 0.00 0.04 22 1 0.12 -0.02 -0.11 0.13 0.01 -0.29 -0.19 0.23 0.22 23 1 0.11 0.16 0.25 0.09 -0.03 0.27 -0.16 -0.20 -0.19 19 20 21 A A A Frequencies -- 853.6178 960.9637 971.6646 Red. masses -- 1.5192 2.8247 1.6980 Frc consts -- 0.6522 1.5368 0.9446 IR Inten -- 20.9952 15.3996 0.4715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.08 0.10 -0.04 0.01 -0.02 0.00 2 6 0.00 0.01 0.00 -0.08 -0.10 -0.04 -0.01 -0.02 0.00 3 6 0.01 0.00 0.09 0.03 0.00 0.03 -0.10 0.00 -0.11 4 6 0.01 0.00 0.09 0.03 0.00 0.03 0.10 0.00 0.11 5 1 -0.07 -0.01 -0.03 -0.30 0.09 -0.27 0.00 -0.02 -0.01 6 1 -0.07 0.01 -0.03 -0.30 -0.09 -0.27 0.00 -0.02 0.01 7 1 -0.22 -0.02 -0.40 -0.18 0.15 -0.13 0.18 0.09 0.59 8 1 -0.22 0.02 -0.40 -0.18 -0.15 -0.13 -0.18 0.09 -0.59 9 6 -0.02 0.00 -0.07 -0.03 -0.10 0.18 0.01 0.00 0.07 10 1 -0.07 0.07 -0.04 0.02 -0.35 0.06 0.09 0.14 0.11 11 6 -0.02 0.00 -0.07 -0.03 0.10 0.18 -0.01 0.00 -0.07 12 1 -0.07 -0.07 -0.04 0.02 0.35 0.06 -0.09 0.14 -0.11 13 6 0.01 0.01 0.04 0.02 -0.02 -0.06 0.02 0.00 -0.03 14 6 0.01 -0.01 0.04 0.02 0.02 -0.06 -0.02 0.00 0.03 15 8 -0.01 -0.02 0.00 0.03 0.06 0.00 -0.01 -0.02 0.00 16 8 -0.01 0.02 0.00 0.03 -0.06 0.00 0.01 -0.02 0.00 17 8 -0.01 0.00 -0.01 0.10 0.00 -0.02 0.00 0.04 0.00 18 6 0.08 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.00 0.03 19 1 -0.17 -0.25 0.18 -0.04 -0.16 -0.10 0.04 0.05 -0.04 20 1 -0.15 0.26 -0.20 -0.05 0.09 -0.06 0.03 0.04 0.16 21 6 0.08 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 -0.03 22 1 -0.17 0.25 0.18 -0.04 0.16 -0.10 -0.04 0.05 0.04 23 1 -0.15 -0.26 -0.20 -0.05 -0.09 -0.06 -0.03 0.04 -0.16 22 23 24 A A A Frequencies -- 993.7842 1020.8541 1028.9432 Red. masses -- 1.9628 5.0608 1.5985 Frc consts -- 1.1421 3.1074 0.9971 IR Inten -- 0.6947 0.0743 0.1559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.01 0.01 0.30 0.01 0.02 0.02 0.00 2 6 -0.01 -0.10 0.01 -0.01 0.30 -0.01 -0.02 0.02 0.00 3 6 0.02 0.02 0.08 -0.12 -0.11 0.11 0.05 0.00 -0.07 4 6 -0.02 0.02 -0.08 0.12 -0.11 -0.11 -0.05 0.00 0.07 5 1 0.02 -0.08 -0.02 -0.02 0.28 0.17 0.00 0.01 -0.01 6 1 -0.02 -0.08 0.02 0.02 0.28 -0.17 0.00 0.01 0.01 7 1 -0.25 0.19 -0.21 -0.16 -0.16 -0.08 0.25 -0.18 0.02 8 1 0.25 0.19 0.21 0.16 -0.16 0.08 -0.25 -0.18 -0.02 9 6 0.03 0.02 0.09 0.02 -0.10 0.16 0.02 -0.01 0.05 10 1 0.17 0.31 0.20 0.06 -0.23 0.10 0.05 0.04 0.07 11 6 -0.03 0.02 -0.09 -0.02 -0.10 -0.16 -0.02 -0.01 -0.05 12 1 -0.17 0.31 -0.20 -0.06 -0.23 -0.10 -0.05 0.04 -0.07 13 6 0.01 0.00 -0.04 -0.01 0.01 -0.04 0.00 0.00 -0.02 14 6 -0.01 0.00 0.04 0.01 0.01 0.04 0.00 0.00 0.02 15 8 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.01 0.00 18 6 0.02 0.01 0.11 0.00 -0.08 0.12 0.12 0.00 -0.01 19 1 -0.04 0.17 0.29 -0.04 -0.17 0.11 -0.13 0.06 0.36 20 1 -0.02 0.12 0.12 0.03 -0.19 0.09 -0.08 -0.12 -0.44 21 6 -0.02 0.01 -0.11 0.00 -0.08 -0.12 -0.12 0.00 0.01 22 1 0.04 0.17 -0.29 0.04 -0.17 -0.11 0.13 0.06 -0.36 23 1 0.02 0.12 -0.12 -0.03 -0.19 -0.09 0.08 -0.12 0.44 25 26 27 A A A Frequencies -- 1036.8973 1083.3354 1087.0542 Red. masses -- 1.9610 1.8088 1.7815 Frc consts -- 1.2422 1.2507 1.2403 IR Inten -- 1.1375 5.0049 6.8032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.07 -0.03 0.00 -0.04 0.01 0.03 -0.01 2 6 -0.03 -0.06 0.07 0.03 0.00 0.04 0.01 -0.03 -0.01 3 6 0.00 0.01 0.00 -0.04 -0.01 -0.01 -0.02 -0.02 0.03 4 6 0.00 -0.01 0.00 0.04 -0.01 0.01 -0.02 0.02 0.03 5 1 -0.07 0.05 0.51 -0.15 0.00 -0.21 0.46 0.04 0.07 6 1 -0.07 -0.05 0.51 0.15 0.00 0.21 0.46 -0.04 0.07 7 1 -0.10 0.17 0.08 -0.05 0.09 0.11 -0.06 -0.01 -0.01 8 1 -0.10 -0.17 0.08 0.05 0.09 -0.11 -0.06 0.01 -0.01 9 6 0.02 0.02 0.01 0.07 -0.01 -0.05 -0.09 0.09 0.05 10 1 0.21 0.14 0.07 0.49 -0.28 -0.12 -0.42 0.24 0.10 11 6 0.02 -0.02 0.01 -0.07 -0.01 0.05 -0.09 -0.09 0.05 12 1 0.21 -0.14 0.07 -0.49 -0.28 0.12 -0.42 -0.24 0.10 13 6 0.00 0.00 0.01 -0.03 0.01 0.07 -0.01 -0.03 -0.04 14 6 0.00 0.00 0.01 0.03 0.01 -0.07 -0.01 0.03 -0.04 15 8 0.00 0.00 0.00 0.02 0.06 0.00 0.03 0.05 -0.01 16 8 0.00 0.00 0.00 -0.02 0.06 0.00 0.03 -0.05 -0.01 17 8 -0.01 0.00 0.00 0.00 -0.12 0.00 0.08 0.00 -0.03 18 6 0.01 0.11 -0.14 0.03 0.01 0.06 0.01 0.02 -0.01 19 1 0.01 0.09 -0.13 -0.04 0.06 0.17 0.00 0.03 0.01 20 1 -0.02 0.21 -0.08 -0.03 0.10 0.03 0.00 -0.03 -0.06 21 6 0.01 -0.11 -0.14 -0.03 0.01 -0.06 0.01 -0.02 -0.01 22 1 0.01 -0.09 -0.13 0.04 0.06 -0.17 0.00 -0.03 0.01 23 1 -0.02 -0.21 -0.08 0.03 0.10 -0.03 0.00 0.03 -0.06 28 29 30 A A A Frequencies -- 1121.7382 1124.7438 1131.8782 Red. masses -- 1.3927 1.1543 1.1918 Frc consts -- 1.0325 0.8603 0.8996 IR Inten -- 4.0244 2.3576 0.1192 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.01 -0.03 -0.01 0.00 -0.05 -0.02 0.01 2 6 0.01 -0.07 0.01 -0.03 0.01 0.00 0.05 -0.02 -0.01 3 6 -0.07 -0.02 0.03 0.02 -0.01 -0.02 -0.02 0.03 0.00 4 6 -0.07 0.02 0.03 0.02 0.01 -0.02 0.02 0.03 0.00 5 1 0.28 0.07 -0.34 0.27 -0.01 -0.08 -0.52 -0.03 0.13 6 1 0.28 -0.07 -0.34 0.27 0.01 -0.08 0.52 -0.03 -0.13 7 1 -0.17 0.12 0.09 -0.08 0.16 0.04 -0.15 0.25 0.09 8 1 -0.17 -0.12 0.09 -0.08 -0.16 0.04 0.15 0.25 -0.09 9 6 0.02 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.02 0.02 10 1 0.36 0.13 0.06 0.09 -0.01 -0.01 -0.22 -0.12 -0.03 11 6 0.02 0.01 0.00 0.03 -0.04 0.00 0.01 -0.02 -0.02 12 1 0.36 -0.13 0.06 0.09 0.01 -0.01 0.22 -0.12 0.03 13 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 14 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.02 15 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 0.01 -0.02 0.00 0.01 0.00 0.01 0.00 18 6 0.02 -0.04 -0.04 -0.03 -0.03 0.01 0.05 0.00 -0.01 19 1 0.01 0.06 0.04 0.00 -0.36 -0.26 -0.05 -0.15 0.03 20 1 0.01 -0.19 -0.19 -0.03 0.31 0.27 -0.04 0.10 -0.08 21 6 0.02 0.04 -0.04 -0.03 0.03 0.01 -0.05 0.00 0.01 22 1 0.01 -0.06 0.04 0.00 0.36 -0.26 0.05 -0.15 -0.03 23 1 0.01 0.19 -0.19 -0.03 -0.31 0.27 0.04 0.10 0.08 31 32 33 A A A Frequencies -- 1148.8076 1154.8182 1167.2430 Red. masses -- 1.1678 1.1617 1.1186 Frc consts -- 0.9080 0.9128 0.8980 IR Inten -- 0.5508 2.3745 1.2491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.01 -0.01 0.05 -0.01 -0.05 0.01 2 6 -0.01 0.03 0.02 -0.01 -0.01 -0.05 -0.01 0.05 0.01 3 6 0.04 0.01 -0.03 0.00 0.01 0.00 0.03 0.01 -0.02 4 6 0.04 -0.01 -0.03 0.00 0.01 0.00 0.03 -0.01 -0.02 5 1 -0.31 -0.04 -0.17 0.01 -0.01 0.56 0.00 -0.05 0.03 6 1 -0.31 0.04 -0.17 -0.01 -0.01 -0.56 0.00 0.05 0.03 7 1 -0.02 0.12 0.03 -0.07 0.11 0.03 -0.30 0.52 0.15 8 1 -0.02 -0.12 0.03 0.07 0.11 -0.03 -0.30 -0.52 0.15 9 6 0.00 0.01 0.02 0.03 0.02 0.00 0.00 0.02 -0.02 10 1 -0.01 0.55 0.23 0.29 0.10 0.03 -0.15 -0.17 -0.09 11 6 0.00 -0.01 0.02 -0.03 0.02 0.00 0.00 -0.02 -0.02 12 1 -0.01 -0.55 0.23 -0.29 0.10 -0.03 -0.15 0.17 -0.09 13 6 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 14 6 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.03 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 18 6 -0.01 -0.04 -0.01 -0.02 -0.02 -0.03 0.01 -0.01 0.01 19 1 -0.01 -0.02 0.00 0.01 -0.01 -0.05 -0.02 0.14 0.16 20 1 0.00 0.01 0.04 0.03 -0.23 -0.10 0.01 -0.08 -0.05 21 6 -0.01 0.04 -0.01 0.02 -0.02 0.03 0.01 0.01 0.01 22 1 -0.01 0.02 0.00 -0.01 -0.01 0.05 -0.02 -0.14 0.16 23 1 0.00 -0.01 0.04 -0.03 -0.23 0.10 0.01 0.08 -0.05 34 35 36 A A A Frequencies -- 1171.6051 1218.8007 1241.5600 Red. masses -- 1.1812 1.1808 2.2722 Frc consts -- 0.9553 1.0335 2.0637 IR Inten -- 0.1803 1.2700 0.4024 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.01 0.04 0.06 0.04 0.01 2 6 -0.01 0.00 -0.01 0.00 0.01 0.04 0.06 -0.04 0.01 3 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.07 -0.01 0.02 4 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.07 0.01 0.02 5 1 0.19 0.01 0.12 0.09 0.01 -0.33 0.03 0.04 -0.07 6 1 -0.19 0.01 -0.12 0.09 -0.01 -0.33 0.03 -0.04 -0.07 7 1 0.04 -0.06 -0.02 0.04 -0.03 0.01 -0.10 0.06 0.09 8 1 -0.04 -0.06 0.02 0.04 0.03 0.01 -0.10 -0.06 0.09 9 6 0.00 0.00 -0.01 -0.04 -0.03 -0.01 0.15 -0.13 -0.01 10 1 0.13 0.11 0.04 0.02 -0.02 -0.01 -0.61 0.12 0.06 11 6 0.00 0.00 0.01 -0.04 0.03 -0.01 0.15 0.13 -0.01 12 1 -0.13 0.11 -0.04 0.02 0.02 -0.01 -0.61 -0.12 0.06 13 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 -0.04 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.02 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.02 18 6 0.09 0.00 0.00 0.00 0.06 -0.02 -0.01 0.04 -0.01 19 1 -0.03 -0.46 -0.13 -0.02 0.35 0.21 0.04 -0.04 -0.13 20 1 -0.05 0.41 0.09 0.00 0.38 0.25 -0.02 0.09 0.02 21 6 -0.09 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.04 -0.01 22 1 0.03 -0.46 0.13 -0.02 -0.35 0.21 0.04 0.04 -0.13 23 1 0.05 0.41 -0.09 0.00 -0.38 0.25 -0.02 -0.09 0.02 37 38 39 A A A Frequencies -- 1256.3751 1285.3279 1302.4613 Red. masses -- 1.9811 1.5846 2.7920 Frc consts -- 1.8424 1.5424 2.7906 IR Inten -- 130.8965 64.2487 178.5511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.01 0.04 0.02 -0.01 0.09 -0.04 -0.01 2 6 0.08 0.01 -0.01 -0.04 0.02 0.01 -0.09 -0.04 0.01 3 6 -0.02 -0.04 -0.01 -0.03 0.03 0.02 -0.01 0.04 0.01 4 6 0.02 -0.04 0.01 0.03 0.03 -0.02 0.01 0.04 -0.01 5 1 0.39 0.02 -0.05 -0.36 0.01 -0.05 -0.10 -0.04 0.16 6 1 -0.39 0.02 0.05 0.36 0.01 0.05 0.10 -0.04 -0.16 7 1 -0.17 0.22 0.10 0.14 -0.22 -0.07 0.20 -0.30 -0.12 8 1 0.17 0.22 -0.10 -0.14 -0.22 0.07 -0.20 -0.30 0.12 9 6 0.09 -0.02 -0.01 0.00 -0.10 -0.07 -0.02 0.09 0.11 10 1 -0.43 0.16 0.04 0.01 0.49 0.17 -0.09 -0.41 -0.11 11 6 -0.09 -0.02 0.01 0.00 -0.10 0.07 0.02 0.09 -0.11 12 1 0.43 0.16 -0.04 -0.01 0.49 -0.17 0.09 -0.41 0.11 13 6 0.04 0.07 -0.05 0.03 0.04 -0.01 0.11 0.10 -0.06 14 6 -0.04 0.07 0.05 -0.03 0.04 0.01 -0.11 0.10 0.06 15 8 0.01 0.03 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 16 8 -0.01 0.03 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 17 8 0.00 -0.16 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 18 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.02 -0.01 19 1 -0.03 0.01 0.06 0.01 -0.01 -0.04 0.03 0.07 -0.01 20 1 -0.01 -0.02 -0.07 0.01 -0.02 0.03 0.00 0.17 0.15 21 6 -0.02 0.00 0.01 0.02 0.00 -0.01 0.01 -0.02 0.01 22 1 0.03 0.01 -0.06 -0.01 -0.01 0.04 -0.03 0.07 0.01 23 1 0.01 -0.02 0.07 -0.01 -0.02 -0.03 0.00 0.17 -0.15 40 41 42 A A A Frequencies -- 1304.2322 1315.9899 1339.6884 Red. masses -- 6.6270 2.2221 2.6937 Frc consts -- 6.6417 2.2673 2.8484 IR Inten -- 5.8258 10.3730 2.6374 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.30 0.07 0.01 0.19 0.00 0.08 0.10 2 6 0.10 0.01 0.30 -0.07 0.01 -0.19 0.00 -0.08 0.10 3 6 0.02 0.00 -0.04 0.04 -0.03 0.01 -0.01 -0.01 -0.01 4 6 0.02 0.00 -0.04 -0.04 -0.03 -0.01 -0.01 0.01 -0.01 5 1 0.12 -0.01 0.14 -0.10 0.01 -0.50 -0.34 0.06 -0.32 6 1 0.12 0.01 0.14 0.10 0.01 0.50 -0.34 -0.06 -0.32 7 1 0.13 -0.04 0.11 -0.11 0.16 0.02 0.08 -0.12 0.00 8 1 0.13 0.04 0.11 0.11 0.16 -0.02 0.08 0.12 0.00 9 6 -0.17 -0.17 -0.08 0.02 0.00 0.07 0.07 0.21 0.01 10 1 -0.17 -0.21 -0.08 0.22 0.01 0.05 -0.31 -0.24 -0.16 11 6 -0.17 0.17 -0.08 -0.02 0.00 -0.07 0.07 -0.21 0.01 12 1 -0.17 0.21 -0.08 -0.22 0.01 -0.05 -0.31 0.24 -0.16 13 6 -0.01 -0.01 0.02 0.02 0.02 -0.01 0.03 0.01 -0.02 14 6 -0.01 0.01 0.02 -0.02 0.02 0.01 0.03 -0.01 -0.02 15 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.07 0.00 -0.04 0.00 -0.03 0.00 -0.06 0.00 0.03 18 6 -0.01 -0.25 -0.16 -0.01 0.03 -0.06 0.00 -0.05 -0.06 19 1 0.02 -0.25 -0.18 0.02 -0.17 -0.20 0.03 0.05 -0.03 20 1 0.02 -0.07 0.03 0.02 -0.11 -0.09 -0.03 0.03 -0.06 21 6 -0.01 0.25 -0.16 0.01 0.03 0.06 0.00 0.05 -0.06 22 1 0.02 0.25 -0.18 -0.02 -0.17 0.20 0.03 -0.05 -0.03 23 1 0.02 0.07 0.03 -0.02 -0.11 0.09 -0.03 -0.03 -0.06 43 44 45 A A A Frequencies -- 1354.5459 1362.5233 1390.2945 Red. masses -- 2.7559 3.3052 1.9419 Frc consts -- 2.9792 3.6152 2.2115 IR Inten -- 3.1199 64.4037 23.4648 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.03 0.01 0.02 -0.02 0.10 0.07 -0.04 -0.04 2 6 0.20 0.03 0.01 -0.02 -0.02 -0.10 -0.07 -0.04 0.04 3 6 -0.06 0.01 0.02 -0.10 0.05 0.05 0.00 0.01 -0.01 4 6 -0.06 -0.01 0.02 0.10 0.05 -0.05 0.00 0.01 0.01 5 1 -0.31 -0.03 -0.23 -0.06 -0.01 0.03 -0.07 -0.04 0.01 6 1 -0.31 0.03 -0.23 0.06 -0.01 -0.03 0.07 -0.04 -0.01 7 1 -0.14 0.17 0.11 0.14 -0.29 -0.07 0.06 -0.08 -0.03 8 1 -0.14 -0.17 0.11 -0.14 -0.29 0.07 -0.06 -0.08 0.03 9 6 -0.11 0.03 -0.02 0.21 0.01 0.01 0.12 0.02 0.01 10 1 0.12 -0.06 -0.04 -0.19 0.00 -0.01 -0.22 -0.08 -0.04 11 6 -0.11 -0.03 -0.02 -0.21 0.01 -0.01 -0.12 0.02 -0.01 12 1 0.12 0.06 -0.04 0.19 0.00 0.01 0.22 -0.08 0.04 13 6 0.01 0.00 0.00 -0.09 -0.06 0.02 -0.03 -0.02 0.01 14 6 0.01 0.00 0.00 0.09 -0.06 -0.02 0.03 -0.02 -0.01 15 8 0.01 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 16 8 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.01 0.00 17 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 0.02 0.00 18 6 -0.03 0.13 0.05 0.00 -0.07 -0.12 -0.02 0.10 0.07 19 1 0.10 -0.22 -0.36 -0.02 0.29 0.18 -0.15 -0.43 -0.06 20 1 -0.03 0.00 -0.06 0.01 0.29 0.21 0.18 -0.38 0.06 21 6 -0.03 -0.13 0.05 0.00 -0.07 0.12 0.02 0.10 -0.07 22 1 0.10 0.22 -0.36 0.02 0.29 -0.18 0.15 -0.43 0.06 23 1 -0.03 0.00 -0.06 -0.01 0.29 -0.21 -0.18 -0.38 -0.06 46 47 48 A A A Frequencies -- 1391.4572 1404.2026 1417.5478 Red. masses -- 2.2312 1.5587 1.2153 Frc consts -- 2.5453 1.8108 1.4388 IR Inten -- 5.2629 0.0458 13.0790 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 -0.10 -0.08 -0.02 0.03 0.00 0.00 -0.02 2 6 0.11 -0.06 -0.10 0.08 -0.02 -0.03 0.00 0.00 -0.02 3 6 -0.07 -0.01 0.04 -0.05 0.03 0.03 0.00 0.00 0.00 4 6 -0.07 0.01 0.04 0.05 0.03 -0.03 0.00 0.00 0.00 5 1 -0.18 0.04 0.31 0.08 -0.02 -0.06 0.01 0.00 0.08 6 1 -0.18 -0.04 0.31 -0.08 -0.02 0.06 0.01 0.00 0.08 7 1 -0.11 0.05 0.04 0.04 -0.10 -0.02 0.00 0.01 0.00 8 1 -0.11 -0.05 0.04 -0.04 -0.10 0.02 0.00 -0.01 0.00 9 6 -0.03 0.02 0.02 -0.07 0.00 0.00 -0.02 -0.01 0.00 10 1 0.06 0.03 0.03 0.11 0.00 0.01 0.01 0.03 0.01 11 6 -0.03 -0.02 0.02 0.07 0.00 0.00 -0.02 0.01 0.00 12 1 0.06 -0.03 0.03 -0.11 0.00 -0.01 0.01 -0.03 0.01 13 6 0.05 0.03 -0.03 0.02 0.01 0.00 0.03 0.02 -0.01 14 6 0.05 -0.03 -0.03 -0.02 0.01 0.00 0.03 -0.02 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.05 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 0.01 18 6 -0.01 -0.12 -0.03 0.02 0.04 -0.07 0.00 -0.06 0.05 19 1 -0.11 0.09 0.24 -0.33 -0.17 0.33 0.32 0.29 -0.23 20 1 0.10 0.19 0.41 0.27 -0.21 0.29 -0.29 0.28 -0.28 21 6 -0.01 0.12 -0.03 -0.02 0.04 0.07 0.00 0.06 0.05 22 1 -0.11 -0.09 0.24 0.33 -0.17 -0.33 0.32 -0.29 -0.23 23 1 0.10 -0.19 0.41 -0.27 -0.21 -0.29 -0.29 -0.28 -0.28 49 50 51 A A A Frequencies -- 1418.7247 1419.4105 1812.2905 Red. masses -- 2.1845 6.8858 8.4135 Frc consts -- 2.5906 8.1737 16.2811 IR Inten -- 2.2402 136.2196 0.0226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.06 0.06 -0.08 -0.06 0.05 0.01 0.05 -0.01 2 6 0.11 -0.06 -0.06 -0.08 0.06 0.05 0.01 -0.05 -0.01 3 6 -0.13 0.07 0.07 0.06 0.01 -0.02 -0.05 0.57 0.03 4 6 0.13 0.07 -0.07 0.06 -0.01 -0.02 -0.05 -0.57 0.03 5 1 0.11 -0.05 -0.08 0.17 -0.04 -0.07 0.19 0.01 -0.10 6 1 -0.11 -0.05 0.08 0.17 0.04 -0.07 0.19 -0.01 -0.10 7 1 0.11 -0.28 -0.06 0.07 -0.01 -0.04 0.28 0.13 -0.14 8 1 -0.11 -0.28 0.06 0.07 0.01 -0.04 0.28 -0.13 -0.14 9 6 -0.02 0.02 0.01 -0.12 -0.05 0.04 0.01 0.01 0.00 10 1 0.04 -0.05 -0.01 -0.14 0.21 0.11 0.00 -0.01 0.00 11 6 0.02 0.02 -0.01 -0.12 0.05 0.04 0.01 -0.01 0.00 12 1 -0.04 -0.05 0.01 -0.14 -0.21 0.11 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.33 0.21 -0.15 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.33 -0.21 -0.15 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.26 0.00 0.12 0.00 0.00 0.00 18 6 0.01 0.03 0.08 0.01 0.08 -0.01 0.00 -0.01 -0.01 19 1 0.18 -0.05 -0.26 -0.13 -0.19 0.04 0.00 0.01 0.01 20 1 -0.18 -0.12 -0.42 0.11 -0.25 -0.03 0.01 0.01 0.02 21 6 -0.01 0.03 -0.08 0.01 -0.08 -0.01 0.00 0.01 -0.01 22 1 -0.18 -0.05 0.26 -0.13 0.19 0.04 0.00 -0.01 0.01 23 1 0.18 -0.12 0.42 0.11 0.25 -0.03 0.01 -0.01 0.02 52 53 54 A A A Frequencies -- 2096.2244 2172.8758 3022.2097 Red. masses -- 13.1953 13.0431 1.0901 Frc consts -- 34.1621 36.2829 5.8661 IR Inten -- 552.8852 100.7261 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.04 -0.04 -0.02 0.06 0.00 -0.03 0.00 0.00 0.00 10 1 0.01 0.01 0.04 0.00 0.02 0.01 0.00 0.00 -0.01 11 6 -0.04 -0.04 0.02 0.06 0.00 -0.03 0.00 0.00 0.00 12 1 -0.01 0.01 -0.04 0.00 -0.02 0.01 0.00 0.00 0.01 13 6 -0.30 0.48 0.14 -0.26 0.53 0.12 0.00 0.00 0.00 14 6 0.30 0.48 -0.14 -0.26 -0.53 0.12 0.00 0.00 0.00 15 8 -0.17 -0.34 0.08 0.16 0.32 -0.07 0.00 0.00 0.00 16 8 0.17 -0.34 -0.08 0.16 -0.32 -0.07 0.00 0.00 0.00 17 8 0.00 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.16 0.25 20 1 0.00 0.00 0.00 0.01 0.00 0.00 0.44 0.19 -0.24 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.16 -0.25 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.44 0.19 0.24 55 56 57 A A A Frequencies -- 3044.4699 3056.4081 3064.2602 Red. masses -- 1.0968 1.0724 1.0727 Frc consts -- 5.9898 5.9023 5.9343 IR Inten -- 9.4214 9.6597 55.2363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 6 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 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 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.05 10 1 0.00 0.01 -0.02 -0.02 -0.25 0.66 -0.02 -0.26 0.65 11 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.02 -0.05 12 1 0.00 -0.01 -0.02 0.02 -0.25 -0.66 -0.02 0.26 0.65 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.32 0.16 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 -0.45 -0.20 0.25 0.00 0.00 0.00 -0.01 -0.01 0.01 21 6 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.32 -0.16 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.45 0.20 0.25 0.00 0.00 0.00 -0.01 0.01 0.01 58 59 60 A A A Frequencies -- 3085.1820 3086.3649 3102.5345 Red. masses -- 1.0737 1.0745 1.0483 Frc consts -- 6.0215 6.0302 5.9453 IR Inten -- 34.6485 1.2999 5.7726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.70 0.01 -0.02 0.70 0.01 0.00 -0.08 0.00 6 1 0.02 0.70 -0.01 -0.02 -0.70 0.01 0.00 0.08 0.00 7 1 0.00 -0.01 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 -0.02 0.05 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.02 0.00 0.02 0.05 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.04 19 1 0.02 -0.01 0.01 0.05 -0.02 0.03 0.44 -0.18 0.28 20 1 -0.02 -0.01 0.01 -0.04 -0.02 0.02 -0.37 -0.14 0.17 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.04 22 1 -0.02 -0.01 -0.01 0.05 0.02 0.03 0.44 0.18 0.28 23 1 0.02 -0.01 -0.01 -0.04 0.02 0.02 -0.37 0.14 0.17 61 62 63 A A A Frequencies -- 3104.9566 3223.2050 3235.4248 Red. masses -- 1.0514 1.0778 1.0914 Frc consts -- 5.9719 6.5973 6.7311 IR Inten -- 3.4645 45.5257 37.5001 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 -0.04 -0.04 0.02 -0.04 -0.04 0.02 4 6 0.00 0.00 0.00 0.04 -0.04 -0.02 -0.04 0.04 0.02 5 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.00 0.00 0.00 0.51 0.42 -0.25 0.51 0.42 -0.25 8 1 0.00 0.00 0.00 -0.51 0.42 0.25 0.51 -0.42 -0.25 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.43 0.18 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.39 0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.43 0.18 0.28 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.39 0.15 0.18 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1392.367601998.270262676.15957 X 0.99999 0.00000 0.00422 Y 0.00000 1.00000 0.00000 Z -0.00422 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06221 0.04334 0.03236 Rotational constants (GHZ): 1.29617 0.90315 0.67438 Zero-point vibrational energy 503064.7 (Joules/Mol) 120.23534 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.88 213.92 242.96 281.85 384.54 (Kelvin) 494.00 555.99 582.53 648.98 725.61 842.69 905.67 937.58 939.19 995.95 1055.43 1158.32 1188.90 1228.16 1382.61 1398.01 1429.83 1468.78 1480.42 1491.86 1558.68 1564.03 1613.93 1618.25 1628.52 1652.88 1661.52 1679.40 1685.68 1753.58 1786.33 1807.64 1849.30 1873.95 1876.50 1893.41 1927.51 1948.89 1960.36 2000.32 2001.99 2020.33 2039.53 2041.23 2042.21 2607.48 3016.00 3126.28 4348.28 4380.31 4397.48 4408.78 4438.88 4440.59 4463.85 4467.33 4637.47 4655.05 Zero-point correction= 0.191607 (Hartree/Particle) Thermal correction to Energy= 0.200585 Thermal correction to Enthalpy= 0.201529 Thermal correction to Gibbs Free Energy= 0.157022 Sum of electronic and zero-point Energies= 0.031698 Sum of electronic and thermal Energies= 0.040676 Sum of electronic and thermal Enthalpies= 0.041620 Sum of electronic and thermal Free Energies= -0.002888 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.869 36.457 93.674 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.388 Vibrational 124.092 30.495 21.848 Vibration 1 0.598 1.968 4.131 Vibration 2 0.618 1.904 2.689 Vibration 3 0.625 1.881 2.448 Vibration 4 0.636 1.846 2.171 Vibration 5 0.672 1.733 1.614 Vibration 6 0.722 1.589 1.197 Vibration 7 0.755 1.499 1.014 Vibration 8 0.770 1.460 0.945 Vibration 9 0.810 1.359 0.793 Vibration 10 0.860 1.240 0.647 Vibration 11 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.595914D-72 -72.224816 -166.303785 Total V=0 0.809461D+16 15.908196 36.629975 Vib (Bot) 0.653223D-86 -86.184938 -198.448154 Vib (Bot) 1 0.291236D+01 0.464246 1.068965 Vib (Bot) 2 0.136432D+01 0.134916 0.310655 Vib (Bot) 3 0.119386D+01 0.076953 0.177190 Vib (Bot) 4 0.101945D+01 0.008367 0.019266 Vib (Bot) 5 0.724091D+00 -0.140207 -0.322839 Vib (Bot) 6 0.539660D+00 -0.267880 -0.616816 Vib (Bot) 7 0.465767D+00 -0.331832 -0.764070 Vib (Bot) 8 0.438643D+00 -0.357889 -0.824070 Vib (Bot) 9 0.379859D+00 -0.420377 -0.967955 Vib (Bot) 10 0.324635D+00 -0.488604 -1.125053 Vib (Bot) 11 0.258683D+00 -0.587233 -1.352153 Vib (V=0) 0.887306D+02 1.948074 4.485605 Vib (V=0) 1 0.345497D+01 0.538445 1.239815 Vib (V=0) 2 0.195305D+01 0.290714 0.669394 Vib (V=0) 3 0.179433D+01 0.253903 0.584633 Vib (V=0) 4 0.163547D+01 0.213642 0.491928 Vib (V=0) 5 0.137995D+01 0.139862 0.322045 Vib (V=0) 6 0.123569D+01 0.091908 0.211626 Vib (V=0) 7 0.118333D+01 0.073106 0.168332 Vib (V=0) 8 0.116514D+01 0.066377 0.152839 Vib (V=0) 9 0.112793D+01 0.052281 0.120382 Vib (V=0) 10 0.109614D+01 0.039868 0.091799 Vib (V=0) 11 0.106295D+01 0.026514 0.061051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.976802D+06 5.989806 13.792039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017831 -0.000025426 -0.000026766 2 6 0.000017840 0.000025422 -0.000026765 3 6 0.000038996 -0.000014180 0.000021077 4 6 0.000038998 0.000014185 0.000021080 5 1 -0.000006464 -0.000005884 0.000001708 6 1 -0.000006464 0.000005879 0.000001708 7 1 0.000003734 -0.000008248 0.000002783 8 1 0.000003734 0.000008248 0.000002783 9 6 -0.000035941 -0.000014819 0.000029273 10 1 0.000006104 0.000021272 0.000018124 11 6 -0.000035941 0.000014817 0.000029272 12 1 0.000006104 -0.000021270 0.000018120 13 6 -0.000020592 0.000006734 -0.000016898 14 6 -0.000020616 -0.000006724 -0.000016920 15 8 -0.000000207 -0.000006599 0.000008462 16 8 -0.000000216 0.000006615 0.000008452 17 8 0.000000456 -0.000000025 -0.000011297 18 6 -0.000011065 0.000004992 -0.000013815 19 1 0.000010430 -0.000004663 -0.000011628 20 1 -0.000003037 0.000002587 -0.000006653 21 6 -0.000011071 -0.000004991 -0.000013818 22 1 0.000010430 0.000004661 -0.000011626 23 1 -0.000003040 -0.000002583 -0.000006656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038998 RMS 0.000015972 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059361 RMS 0.000011096 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 --- 0.00244 0.00530 0.00692 0.01100 0.01457 Eigenvalues --- 0.01500 0.02008 0.02525 0.02532 0.02891 Eigenvalues --- 0.03143 0.03669 0.03762 0.03903 0.04056 Eigenvalues --- 0.04177 0.04290 0.04446 0.04685 0.04782 Eigenvalues --- 0.05091 0.05432 0.06865 0.07222 0.07348 Eigenvalues --- 0.07955 0.08334 0.08604 0.09089 0.10254 Eigenvalues --- 0.10472 0.10828 0.11611 0.14191 0.16821 Eigenvalues --- 0.17292 0.19689 0.21971 0.27928 0.29766 Eigenvalues --- 0.29986 0.31488 0.31726 0.32131 0.32295 Eigenvalues --- 0.32393 0.33299 0.33680 0.35090 0.35803 Eigenvalues --- 0.36025 0.36475 0.37448 0.37505 0.39250 Eigenvalues --- 0.40581 0.42226 0.42610 0.52006 0.58073 Eigenvalues --- 0.70474 1.18747 1.19671 Angle between quadratic step and forces= 73.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010828 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84294 -0.00005 0.00000 -0.00008 -0.00008 2.84286 R2 2.11298 -0.00001 0.00000 0.00000 0.00000 2.11298 R3 2.90299 -0.00006 0.00000 -0.00018 -0.00018 2.90282 R4 2.90096 -0.00003 0.00000 -0.00003 -0.00003 2.90093 R5 2.84294 -0.00005 0.00000 -0.00008 -0.00008 2.84286 R6 2.11298 -0.00001 0.00000 0.00000 0.00000 2.11298 R7 2.90299 -0.00006 0.00000 -0.00018 -0.00018 2.90282 R8 2.90096 -0.00003 0.00000 -0.00003 -0.00003 2.90093 R9 2.53991 0.00001 0.00000 0.00001 0.00001 2.53992 R10 2.06571 0.00000 0.00000 0.00001 0.00001 2.06572 R11 2.06571 0.00000 0.00000 0.00001 0.00001 2.06572 R12 2.11839 -0.00002 0.00000 -0.00005 -0.00005 2.11834 R13 2.92774 -0.00002 0.00000 0.00002 0.00002 2.92776 R14 2.85532 -0.00002 0.00000 -0.00006 -0.00006 2.85527 R15 2.11839 -0.00002 0.00000 -0.00005 -0.00005 2.11834 R16 2.85532 -0.00002 0.00000 -0.00006 -0.00006 2.85527 R17 2.30525 0.00000 0.00000 0.00000 0.00000 2.30525 R18 2.64272 -0.00001 0.00000 0.00000 0.00000 2.64272 R19 2.30525 0.00000 0.00000 0.00000 0.00000 2.30525 R20 2.64272 -0.00001 0.00000 0.00000 0.00000 2.64272 R21 2.11497 -0.00002 0.00000 -0.00004 -0.00004 2.11493 R22 2.11777 0.00000 0.00000 -0.00001 -0.00001 2.11776 R23 2.88259 0.00000 0.00000 0.00000 0.00000 2.88260 R24 2.11497 -0.00002 0.00000 -0.00004 -0.00004 2.11493 R25 2.11777 0.00000 0.00000 -0.00001 -0.00001 2.11776 A1 1.96596 0.00000 0.00000 -0.00004 -0.00004 1.96592 A2 1.86128 0.00000 0.00000 0.00002 0.00002 1.86130 A3 1.87579 0.00000 0.00000 -0.00004 -0.00004 1.87575 A4 1.92592 0.00001 0.00000 0.00010 0.00010 1.92602 A5 1.93537 0.00000 0.00000 -0.00002 -0.00002 1.93535 A6 1.89649 0.00000 0.00000 -0.00002 -0.00002 1.89647 A7 1.96596 0.00000 0.00000 -0.00004 -0.00004 1.96592 A8 1.86128 0.00000 0.00000 0.00002 0.00002 1.86130 A9 1.87579 0.00000 0.00000 -0.00004 -0.00004 1.87575 A10 1.92592 0.00001 0.00000 0.00010 0.00010 1.92602 A11 1.93537 0.00000 0.00000 -0.00002 -0.00002 1.93535 A12 1.89649 0.00000 0.00000 -0.00002 -0.00002 1.89647 A13 1.99368 0.00000 0.00000 0.00001 0.00001 1.99370 A14 2.08857 -0.00001 0.00000 -0.00007 -0.00007 2.08849 A15 2.20087 0.00001 0.00000 0.00006 0.00006 2.20093 A16 1.99368 0.00000 0.00000 0.00001 0.00001 1.99370 A17 2.08857 -0.00001 0.00000 -0.00007 -0.00007 2.08849 A18 2.20087 0.00001 0.00000 0.00006 0.00006 2.20093 A19 1.91453 0.00000 0.00000 0.00011 0.00011 1.91463 A20 1.91251 0.00000 0.00000 0.00002 0.00002 1.91254 A21 1.97545 0.00000 0.00000 0.00008 0.00008 1.97553 A22 1.94237 -0.00001 0.00000 -0.00018 -0.00018 1.94219 A23 1.90061 0.00000 0.00000 -0.00005 -0.00005 1.90056 A24 1.81707 0.00000 0.00000 0.00000 0.00000 1.81707 A25 1.91251 0.00000 0.00000 0.00002 0.00002 1.91254 A26 1.91453 0.00000 0.00000 0.00011 0.00011 1.91463 A27 1.97545 0.00000 0.00000 0.00008 0.00008 1.97553 A28 1.94237 -0.00001 0.00000 -0.00018 -0.00018 1.94219 A29 1.81707 0.00000 0.00000 0.00000 0.00000 1.81707 A30 1.90061 0.00000 0.00000 -0.00005 -0.00005 1.90056 A31 2.32521 0.00001 0.00000 0.00005 0.00005 2.32526 A32 1.93842 0.00000 0.00000 -0.00001 -0.00001 1.93841 A33 2.01940 -0.00001 0.00000 -0.00004 -0.00004 2.01936 A34 2.32521 0.00001 0.00000 0.00005 0.00005 2.32526 A35 1.93842 0.00000 0.00000 -0.00001 -0.00001 1.93841 A36 2.01940 -0.00001 0.00000 -0.00004 -0.00004 2.01936 A37 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A38 1.90338 0.00000 0.00000 -0.00002 -0.00002 1.90336 A39 1.90801 0.00000 0.00000 -0.00004 -0.00004 1.90797 A40 1.92104 0.00000 0.00000 0.00001 0.00001 1.92104 A41 1.87797 0.00000 0.00000 0.00003 0.00003 1.87800 A42 1.92570 0.00000 0.00000 0.00000 0.00000 1.92569 A43 1.92706 0.00000 0.00000 0.00004 0.00004 1.92709 A44 1.92104 0.00000 0.00000 0.00001 0.00001 1.92104 A45 1.90338 0.00000 0.00000 -0.00002 -0.00002 1.90336 A46 1.90801 0.00000 0.00000 -0.00004 -0.00004 1.90797 A47 1.92570 0.00000 0.00000 0.00000 0.00000 1.92569 A48 1.92706 0.00000 0.00000 0.00004 0.00004 1.92709 A49 1.87797 0.00000 0.00000 0.00003 0.00003 1.87800 D1 3.14139 0.00000 0.00000 0.00006 0.00006 3.14145 D2 -0.01210 0.00000 0.00000 0.00003 0.00003 -0.01207 D3 1.02619 -0.00001 0.00000 -0.00005 -0.00005 1.02614 D4 -2.12730 0.00000 0.00000 -0.00008 -0.00008 -2.12738 D5 -1.00492 0.00000 0.00000 -0.00002 -0.00002 -1.00494 D6 2.12478 0.00000 0.00000 -0.00005 -0.00005 2.12473 D7 -0.97526 0.00000 0.00000 0.00004 0.00004 -0.97522 D8 1.16195 0.00000 0.00000 -0.00010 -0.00010 1.16185 D9 -2.99478 0.00000 0.00000 -0.00002 -0.00002 -2.99480 D10 -3.11578 0.00000 0.00000 0.00002 0.00002 -3.11576 D11 -0.97857 0.00000 0.00000 -0.00012 -0.00012 -0.97869 D12 1.14789 0.00000 0.00000 -0.00005 -0.00005 1.14784 D13 1.04199 0.00000 0.00000 -0.00001 -0.00001 1.04198 D14 -3.10398 0.00000 0.00000 -0.00015 -0.00015 -3.10413 D15 -0.97753 0.00000 0.00000 -0.00007 -0.00007 -0.97760 D16 -1.15427 0.00000 0.00000 0.00003 0.00003 -1.15424 D17 3.08002 0.00000 0.00000 0.00003 0.00003 3.08005 D18 0.96056 0.00000 0.00000 0.00001 0.00001 0.96057 D19 1.00144 0.00000 0.00000 -0.00006 -0.00006 1.00138 D20 -1.04746 0.00000 0.00000 -0.00006 -0.00006 -1.04752 D21 3.11627 0.00000 0.00000 -0.00008 -0.00008 3.11619 D22 3.12108 0.00000 0.00000 0.00003 0.00003 3.12111 D23 1.07218 0.00000 0.00000 0.00004 0.00004 1.07222 D24 -1.04728 0.00000 0.00000 0.00002 0.00002 -1.04726 D25 -3.14139 0.00000 0.00000 -0.00006 -0.00006 -3.14145 D26 0.01210 0.00000 0.00000 -0.00003 -0.00003 0.01207 D27 -1.02619 0.00001 0.00000 0.00005 0.00005 -1.02614 D28 2.12730 0.00000 0.00000 0.00008 0.00008 2.12738 D29 1.00492 0.00000 0.00000 0.00002 0.00002 1.00494 D30 -2.12478 0.00000 0.00000 0.00005 0.00005 -2.12473 D31 -1.16195 0.00000 0.00000 0.00010 0.00010 -1.16185 D32 0.97526 0.00000 0.00000 -0.00004 -0.00004 0.97522 D33 2.99478 0.00000 0.00000 0.00002 0.00002 2.99480 D34 0.97857 0.00000 0.00000 0.00012 0.00012 0.97869 D35 3.11578 0.00000 0.00000 -0.00002 -0.00002 3.11576 D36 -1.14789 0.00000 0.00000 0.00005 0.00005 -1.14784 D37 3.10398 0.00000 0.00000 0.00015 0.00015 3.10413 D38 -1.04199 0.00000 0.00000 0.00001 0.00001 -1.04198 D39 0.97753 0.00000 0.00000 0.00007 0.00007 0.97760 D40 -0.96056 0.00000 0.00000 -0.00001 -0.00001 -0.96057 D41 1.15427 0.00000 0.00000 -0.00003 -0.00003 1.15424 D42 -3.08002 0.00000 0.00000 -0.00003 -0.00003 -3.08005 D43 -3.11627 0.00000 0.00000 0.00008 0.00008 -3.11619 D44 -1.00144 0.00000 0.00000 0.00006 0.00006 -1.00138 D45 1.04746 0.00000 0.00000 0.00006 0.00006 1.04752 D46 1.04728 0.00000 0.00000 -0.00002 -0.00002 1.04726 D47 -3.12108 0.00000 0.00000 -0.00003 -0.00003 -3.12111 D48 -1.07218 0.00000 0.00000 -0.00004 -0.00004 -1.07222 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.12880 0.00000 0.00000 0.00004 0.00004 -3.12877 D51 3.12880 0.00000 0.00000 -0.00004 -0.00004 3.12877 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12055 0.00000 0.00000 -0.00003 -0.00003 -2.12058 D55 2.11796 0.00000 0.00000 0.00011 0.00011 2.11806 D56 2.12055 0.00000 0.00000 0.00003 0.00003 2.12058 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.04468 0.00000 0.00000 0.00014 0.00014 -2.04454 D59 -2.11796 0.00000 0.00000 -0.00011 -0.00011 -2.11806 D60 2.04468 0.00000 0.00000 -0.00014 -0.00014 2.04454 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.07265 0.00000 0.00000 -0.00046 -0.00046 1.07219 D63 -2.08869 0.00000 0.00000 -0.00035 -0.00035 -2.08903 D64 -1.06159 -0.00001 0.00000 -0.00062 -0.00062 -1.06221 D65 2.06026 -0.00001 0.00000 -0.00050 -0.00050 2.05976 D66 -3.13503 0.00000 0.00000 -0.00039 -0.00039 -3.13543 D67 -0.01319 0.00000 0.00000 -0.00028 -0.00028 -0.01346 D68 -1.07265 0.00000 0.00000 0.00046 0.00046 -1.07219 D69 2.08869 0.00000 0.00000 0.00035 0.00035 2.08903 D70 3.13503 0.00000 0.00000 0.00039 0.00039 3.13543 D71 0.01319 0.00000 0.00000 0.00028 0.00028 0.01346 D72 1.06159 0.00001 0.00000 0.00062 0.00062 1.06221 D73 -2.06026 0.00001 0.00000 0.00050 0.00050 -2.05976 D74 0.02220 0.00000 0.00000 0.00046 0.00046 0.02266 D75 -3.13536 0.00000 0.00000 0.00056 0.00056 -3.13480 D76 -0.02220 0.00000 0.00000 -0.00046 -0.00046 -0.02266 D77 3.13536 0.00000 0.00000 -0.00056 -0.00056 3.13480 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.10142 0.00000 0.00000 0.00003 0.00003 -2.10139 D80 2.10806 0.00000 0.00000 -0.00003 -0.00003 2.10803 D81 2.10142 0.00000 0.00000 -0.00003 -0.00003 2.10139 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.07371 0.00000 0.00000 -0.00005 -0.00005 -2.07376 D84 -2.10806 0.00000 0.00000 0.00003 0.00003 -2.10803 D85 2.07371 0.00000 0.00000 0.00005 0.00005 2.07376 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-3.895373D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5044 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.1181 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5362 -DE/DX = -0.0001 ! ! R4 R(1,18) 1.5351 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5044 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.1181 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5362 -DE/DX = -0.0001 ! ! R8 R(2,21) 1.5351 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3441 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0931 -DE/DX = 0.0 ! ! R12 R(9,10) 1.121 -DE/DX = 0.0 ! ! R13 R(9,11) 1.5493 -DE/DX = 0.0 ! ! R14 R(9,13) 1.511 -DE/DX = 0.0 ! ! R15 R(11,12) 1.121 -DE/DX = 0.0 ! ! R16 R(11,14) 1.511 -DE/DX = 0.0 ! ! R17 R(13,16) 1.2199 -DE/DX = 0.0 ! ! R18 R(13,17) 1.3985 -DE/DX = 0.0 ! ! R19 R(14,15) 1.2199 -DE/DX = 0.0 ! ! R20 R(14,17) 1.3985 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1192 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1207 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5254 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1192 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1207 -DE/DX = 0.0 ! ! A1 A(4,1,5) 112.6415 -DE/DX = 0.0 ! ! A2 A(4,1,11) 106.6437 -DE/DX = 0.0 ! ! A3 A(4,1,18) 107.475 -DE/DX = 0.0 ! ! A4 A(5,1,11) 110.3471 -DE/DX = 0.0 ! ! A5 A(5,1,18) 110.8885 -DE/DX = 0.0 ! ! A6 A(11,1,18) 108.6608 -DE/DX = 0.0 ! ! A7 A(3,2,6) 112.6415 -DE/DX = 0.0 ! ! A8 A(3,2,9) 106.6437 -DE/DX = 0.0 ! ! A9 A(3,2,21) 107.475 -DE/DX = 0.0 ! ! A10 A(6,2,9) 110.3471 -DE/DX = 0.0 ! ! A11 A(6,2,21) 110.8885 -DE/DX = 0.0 ! ! A12 A(9,2,21) 108.6608 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2296 -DE/DX = 0.0 ! ! A14 A(2,3,7) 119.666 -DE/DX = 0.0 ! ! A15 A(4,3,7) 126.1004 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2296 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.666 -DE/DX = 0.0 ! ! A18 A(3,4,8) 126.1004 -DE/DX = 0.0 ! ! A19 A(2,9,10) 109.6943 -DE/DX = 0.0 ! ! A20 A(2,9,11) 109.579 -DE/DX = 0.0 ! ! A21 A(2,9,13) 113.1847 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.2894 -DE/DX = 0.0 ! ! A23 A(10,9,13) 108.8967 -DE/DX = 0.0 ! ! A24 A(11,9,13) 104.1104 -DE/DX = 0.0 ! ! A25 A(1,11,9) 109.579 -DE/DX = 0.0 ! ! A26 A(1,11,12) 109.6943 -DE/DX = 0.0 ! ! A27 A(1,11,14) 113.1847 -DE/DX = 0.0 ! ! A28 A(9,11,12) 111.2894 -DE/DX = 0.0 ! ! A29 A(9,11,14) 104.1104 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.8967 -DE/DX = 0.0 ! ! A31 A(9,13,16) 133.2249 -DE/DX = 0.0 ! ! A32 A(9,13,17) 111.0634 -DE/DX = 0.0 ! ! A33 A(16,13,17) 115.7032 -DE/DX = 0.0 ! ! A34 A(11,14,15) 133.2249 -DE/DX = 0.0 ! ! A35 A(11,14,17) 111.0634 -DE/DX = 0.0 ! ! A36 A(15,14,17) 115.7032 -DE/DX = 0.0 ! ! A37 A(13,17,14) 109.6367 -DE/DX = 0.0 ! ! A38 A(1,18,19) 109.0558 -DE/DX = 0.0 ! ! A39 A(1,18,20) 109.3208 -DE/DX = 0.0 ! ! A40 A(1,18,21) 110.0673 -DE/DX = 0.0 ! ! A41 A(19,18,20) 107.5998 -DE/DX = 0.0 ! ! A42 A(19,18,21) 110.3344 -DE/DX = 0.0 ! ! A43 A(20,18,21) 110.4121 -DE/DX = 0.0 ! ! A44 A(2,21,18) 110.0673 -DE/DX = 0.0 ! ! A45 A(2,21,22) 109.0558 -DE/DX = 0.0 ! ! A46 A(2,21,23) 109.3208 -DE/DX = 0.0 ! ! A47 A(18,21,22) 110.3344 -DE/DX = 0.0 ! ! A48 A(18,21,23) 110.4121 -DE/DX = 0.0 ! ! A49 A(22,21,23) 107.5998 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 179.9883 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.6931 -DE/DX = 0.0 ! ! D3 D(11,1,4,3) 58.7962 -DE/DX = 0.0 ! ! D4 D(11,1,4,8) -121.8852 -DE/DX = 0.0 ! ! D5 D(18,1,4,3) -57.5777 -DE/DX = 0.0 ! ! D6 D(18,1,4,8) 121.7409 -DE/DX = 0.0 ! ! D7 D(4,1,11,9) -55.8783 -DE/DX = 0.0 ! ! D8 D(4,1,11,12) 66.5749 -DE/DX = 0.0 ! ! D9 D(4,1,11,14) -171.5881 -DE/DX = 0.0 ! ! D10 D(5,1,11,9) -178.521 -DE/DX = 0.0 ! ! D11 D(5,1,11,12) -56.0678 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) 65.7692 -DE/DX = 0.0 ! ! D13 D(18,1,11,9) 59.7016 -DE/DX = 0.0 ! ! D14 D(18,1,11,12) -177.8452 -DE/DX = 0.0 ! ! D15 D(18,1,11,14) -56.0082 -DE/DX = 0.0 ! ! D16 D(4,1,18,19) -66.1348 -DE/DX = 0.0 ! ! D17 D(4,1,18,20) 176.472 -DE/DX = 0.0 ! ! D18 D(4,1,18,21) 55.0359 -DE/DX = 0.0 ! ! D19 D(5,1,18,19) 57.3782 -DE/DX = 0.0 ! ! D20 D(5,1,18,20) -60.015 -DE/DX = 0.0 ! ! D21 D(5,1,18,21) 178.5489 -DE/DX = 0.0 ! ! D22 D(11,1,18,19) 178.8247 -DE/DX = 0.0 ! ! D23 D(11,1,18,20) 61.4315 -DE/DX = 0.0 ! ! D24 D(11,1,18,21) -60.0047 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) -179.9883 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) 0.6931 -DE/DX = 0.0 ! ! D27 D(9,2,3,4) -58.7962 -DE/DX = 0.0 ! ! D28 D(9,2,3,7) 121.8852 -DE/DX = 0.0 ! ! D29 D(21,2,3,4) 57.5777 -DE/DX = 0.0 ! ! D30 D(21,2,3,7) -121.7409 -DE/DX = 0.0 ! ! D31 D(3,2,9,10) -66.5749 -DE/DX = 0.0 ! ! D32 D(3,2,9,11) 55.8783 -DE/DX = 0.0 ! ! D33 D(3,2,9,13) 171.5881 -DE/DX = 0.0 ! ! D34 D(6,2,9,10) 56.0678 -DE/DX = 0.0 ! ! D35 D(6,2,9,11) 178.521 -DE/DX = 0.0 ! ! D36 D(6,2,9,13) -65.7692 -DE/DX = 0.0 ! ! D37 D(21,2,9,10) 177.8452 -DE/DX = 0.0 ! ! D38 D(21,2,9,11) -59.7016 -DE/DX = 0.0 ! ! D39 D(21,2,9,13) 56.0082 -DE/DX = 0.0 ! ! D40 D(3,2,21,18) -55.0359 -DE/DX = 0.0 ! ! D41 D(3,2,21,22) 66.1348 -DE/DX = 0.0 ! ! D42 D(3,2,21,23) -176.472 -DE/DX = 0.0 ! ! D43 D(6,2,21,18) -178.5489 -DE/DX = 0.0 ! ! D44 D(6,2,21,22) -57.3782 -DE/DX = 0.0 ! ! D45 D(6,2,21,23) 60.015 -DE/DX = 0.0 ! ! D46 D(9,2,21,18) 60.0047 -DE/DX = 0.0 ! ! D47 D(9,2,21,22) -178.8247 -DE/DX = 0.0 ! ! D48 D(9,2,21,23) -61.4315 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -179.2672 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 179.2672 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D53 D(2,9,11,1) 0.0 -DE/DX = 0.0 ! ! D54 D(2,9,11,12) -121.4983 -DE/DX = 0.0 ! ! D55 D(2,9,11,14) 121.3499 -DE/DX = 0.0 ! ! D56 D(10,9,11,1) 121.4983 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,11,14) -117.1518 -DE/DX = 0.0 ! ! D59 D(13,9,11,1) -121.3499 -DE/DX = 0.0 ! ! D60 D(13,9,11,12) 117.1518 -DE/DX = 0.0 ! ! D61 D(13,9,11,14) 0.0 -DE/DX = 0.0 ! ! D62 D(2,9,13,16) 61.4584 -DE/DX = 0.0 ! ! D63 D(2,9,13,17) -119.673 -DE/DX = 0.0 ! ! D64 D(10,9,13,16) -60.8244 -DE/DX = 0.0 ! ! D65 D(10,9,13,17) 118.0442 -DE/DX = 0.0 ! ! D66 D(11,9,13,16) -179.6242 -DE/DX = 0.0 ! ! D67 D(11,9,13,17) -0.7556 -DE/DX = 0.0 ! ! D68 D(1,11,14,15) -61.4584 -DE/DX = 0.0 ! ! D69 D(1,11,14,17) 119.673 -DE/DX = 0.0 ! ! D70 D(9,11,14,15) 179.6242 -DE/DX = 0.0 ! ! D71 D(9,11,14,17) 0.7556 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 60.8244 -DE/DX = 0.0 ! ! D73 D(12,11,14,17) -118.0442 -DE/DX = 0.0 ! ! D74 D(9,13,17,14) 1.2718 -DE/DX = 0.0 ! ! D75 D(16,13,17,14) -179.6431 -DE/DX = 0.0 ! ! D76 D(11,14,17,13) -1.2718 -DE/DX = 0.0 ! ! D77 D(15,14,17,13) 179.6431 -DE/DX = 0.0 ! ! D78 D(1,18,21,2) 0.0 -DE/DX = 0.0 ! ! D79 D(1,18,21,22) -120.4025 -DE/DX = 0.0 ! ! D80 D(1,18,21,23) 120.7827 -DE/DX = 0.0 ! ! D81 D(19,18,21,2) 120.4025 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -118.8148 -DE/DX = 0.0 ! ! D84 D(20,18,21,2) -120.7827 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 118.8148 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 14:51:53 2015.