Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5288. 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 31-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\ReOP T.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2. 0.77049 0. H 1.39166 0.21411 -0.72748 C 1.99989 2.16724 -0.00006 H 1.39149 2.72347 -0.7276 C 2.93602 0.11348 0.79785 H 3.09491 -0.97235 0.6945 C 2.93575 2.82446 0.79778 H 3.09454 3.91029 0.69429 C 3.34059 0.70801 2.10257 H 2.61359 0.33837 2.87914 H 4.35141 0.32326 2.40856 C 3.34037 2.23008 2.10255 H 4.35105 2.61516 2.40863 H 2.61322 2.59953 2.87908 C 4.59859 0.76391 -0.43616 H 4.24044 0.12202 -1.24452 C 4.59866 2.17403 -0.43625 H 4.24051 2.81593 -1.24459 O 6.19252 -0.74978 0.76157 O 6.19253 3.6878 0.76151 O 6.38371 1.46898 0.93771 C 5.7316 0.32916 0.42524 C 5.73166 2.6088 0.42518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.1702 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1705 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1262 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.124 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.124 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(17,23) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(20,23) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3959 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7679 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.1155 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3956 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.1162 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.7678 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.4823 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.6939 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 92.7333 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 115.855 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 97.5562 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 99.8069 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 120.4831 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 119.6935 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 92.7309 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.8574 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 97.553 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 99.8051 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 107.3146 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 110.2448 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 113.5171 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2878 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.156 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0254 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 113.517 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 110.2441 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 107.3163 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.0263 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1567 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2854 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 89.6275 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 107.4443 calculate D2E/DX2 analytically ! ! A33 A(5,15,22) 99.588 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.9775 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 120.4096 calculate D2E/DX2 analytically ! ! A36 A(17,15,22) 106.9858 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.433 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 89.6243 calculate D2E/DX2 analytically ! ! A39 A(7,17,23) 99.5923 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 125.9827 calculate D2E/DX2 analytically ! ! A41 A(15,17,23) 106.9863 calculate D2E/DX2 analytically ! ! A42 A(18,17,23) 120.4092 calculate D2E/DX2 analytically ! ! A43 A(22,21,23) 107.9181 calculate D2E/DX2 analytically ! ! A44 A(15,22,19) 134.8503 calculate D2E/DX2 analytically ! ! A45 A(15,22,21) 109.051 calculate D2E/DX2 analytically ! ! A46 A(19,22,21) 116.0985 calculate D2E/DX2 analytically ! ! A47 A(17,23,20) 134.8479 calculate D2E/DX2 analytically ! ! A48 A(17,23,21) 109.0501 calculate D2E/DX2 analytically ! ! A49 A(20,23,21) 116.1018 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.3528 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.3469 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0038 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 1.3394 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -155.3244 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 101.7595 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -168.9721 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 34.3641 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) -68.552 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 168.9662 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -34.3613 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 68.5512 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -1.347 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 155.3255 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -101.7621 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 87.8191 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -156.8342 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -32.879 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -69.8876 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 45.4591 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.4143 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -173.3059 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -57.9592 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 65.996 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -68.4895 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 59.3722 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,22) 170.6959 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) 52.751 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) -179.3873 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,22) -68.0636 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 170.7443 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -61.394 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,22) 49.9297 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 32.8861 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) 156.8417 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) -87.8139 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.3992 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -45.4436 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 69.9008 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -65.9849 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 57.9708 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 173.3152 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,15) -59.3651 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,18) 68.4983 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,23) -170.6877 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) 179.3944 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -52.7421 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,23) 68.0719 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 61.3999 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -170.7366 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,23) -49.9226 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) -0.0055 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) -124.0794 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) 119.6516 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -119.6602 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 116.2659 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0031 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 124.0689 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0051 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -116.274 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) -0.0044 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) -102.6844 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,23) 106.1692 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) 102.6866 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0066 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,23) -151.1398 calculate D2E/DX2 analytically ! ! D68 D(22,15,17,7) -106.1774 calculate D2E/DX2 analytically ! ! D69 D(22,15,17,18) 151.1425 calculate D2E/DX2 analytically ! ! D70 D(22,15,17,23) -0.0038 calculate D2E/DX2 analytically ! ! D71 D(5,15,22,19) 69.0641 calculate D2E/DX2 analytically ! ! D72 D(5,15,22,21) -111.1083 calculate D2E/DX2 analytically ! ! D73 D(16,15,22,19) -26.1858 calculate D2E/DX2 analytically ! ! D74 D(16,15,22,21) 153.6418 calculate D2E/DX2 analytically ! ! D75 D(17,15,22,19) -179.2517 calculate D2E/DX2 analytically ! ! D76 D(17,15,22,21) 0.5759 calculate D2E/DX2 analytically ! ! D77 D(7,17,23,20) -69.0629 calculate D2E/DX2 analytically ! ! D78 D(7,17,23,21) 111.1044 calculate D2E/DX2 analytically ! ! D79 D(15,17,23,20) 179.2632 calculate D2E/DX2 analytically ! ! D80 D(15,17,23,21) -0.5694 calculate D2E/DX2 analytically ! ! D81 D(18,17,23,20) 26.1857 calculate D2E/DX2 analytically ! ! D82 D(18,17,23,21) -153.647 calculate D2E/DX2 analytically ! ! D83 D(23,21,22,15) -0.9321 calculate D2E/DX2 analytically ! ! D84 D(23,21,22,19) 178.9318 calculate D2E/DX2 analytically ! ! D85 D(22,21,23,17) 0.9297 calculate D2E/DX2 analytically ! ! D86 D(22,21,23,20) -178.9382 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.000000 0.770492 0.000000 2 1 0 1.391656 0.214107 -0.727476 3 6 0 1.999895 2.167238 -0.000058 4 1 0 1.391489 2.723466 -0.727604 5 6 0 2.936020 0.113483 0.797845 6 1 0 3.094906 -0.972350 0.694496 7 6 0 2.935745 2.824461 0.797782 8 1 0 3.094544 3.910286 0.694291 9 6 0 3.340595 0.708009 2.102566 10 1 0 2.613589 0.338368 2.879142 11 1 0 4.351408 0.323255 2.408562 12 6 0 3.340371 2.230079 2.102553 13 1 0 4.351050 2.615155 2.408635 14 1 0 2.613219 2.599532 2.879080 15 6 0 4.598586 0.763914 -0.436161 16 1 0 4.240444 0.122023 -1.244525 17 6 0 4.598656 2.174033 -0.436250 18 1 0 4.240513 2.815932 -1.244591 19 8 0 6.192523 -0.749781 0.761566 20 8 0 6.192533 3.687801 0.761512 21 8 0 6.383713 1.468975 0.937711 22 6 0 5.731602 0.329156 0.425243 23 6 0 5.731663 2.608803 0.425179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396746 2.171132 0.000000 4 H 2.171129 2.509359 1.099486 0.000000 5 C 1.394400 2.172968 2.393927 3.394787 0.000000 6 H 2.172243 2.516098 3.396832 4.310807 1.102252 7 C 2.393923 3.394787 1.394384 2.172954 2.710978 8 H 3.396818 4.310799 2.172233 2.516092 3.801522 9 C 2.494370 3.471518 2.889264 3.983834 1.489778 10 H 2.975345 3.810021 3.465715 4.493422 2.118096 11 H 3.395631 4.313558 3.838142 4.935348 2.154469 12 C 2.889242 3.983805 2.494353 3.471507 2.519075 13 H 3.838195 4.935407 3.395638 4.313551 3.294741 14 H 3.465621 4.493297 2.975312 3.810007 3.258248 15 C 2.634943 3.266734 2.985414 3.769648 2.170244 16 H 2.643661 2.896793 3.278973 3.892461 2.423401 17 C 2.985507 3.769744 2.635122 3.266907 2.921167 18 H 3.279136 3.892671 2.643868 2.897026 3.629942 19 O 4.524209 5.118072 5.164030 6.109910 3.369178 20 O 5.164100 6.109997 4.524414 5.118342 4.835489 21 O 4.536973 5.410007 4.537052 5.410112 3.707224 22 C 3.781596 4.491897 4.181515 5.089043 2.828538 23 C 4.181563 5.089091 3.781785 4.492122 3.765783 6 7 8 9 10 6 H 0.000000 7 C 3.801549 0.000000 8 H 4.882636 1.102244 0.000000 9 C 2.206044 2.519074 3.506901 0.000000 10 H 2.592744 3.258298 4.214676 1.126163 0.000000 11 H 2.489058 3.294654 4.169559 1.124016 1.800468 12 C 3.506911 1.489779 2.206067 1.522070 2.170224 13 H 4.169695 2.154471 2.489005 2.179886 2.902397 14 H 4.214590 2.118117 2.592885 2.170232 2.261165 15 C 2.560088 2.921217 3.666022 2.833867 3.887484 16 H 2.503939 3.629935 4.407156 3.515128 4.438253 17 C 3.666003 2.170521 2.560283 3.190224 4.278081 18 H 4.407216 2.423588 2.504020 4.056679 5.078423 19 O 3.106327 4.835610 5.596269 3.472309 4.298484 20 O 5.596140 3.369472 3.106695 4.337181 5.339654 21 O 4.103105 3.707479 4.103399 3.346121 4.388765 22 C 2.952724 3.765920 4.455441 2.945141 3.967834 23 C 4.455297 2.828868 2.953079 3.484802 4.571563 11 12 13 14 15 11 H 0.000000 12 C 2.179865 0.000000 13 H 2.291900 1.124029 0.000000 14 H 2.902434 1.126161 1.800449 0.000000 15 C 2.889243 3.190269 3.403121 4.278083 0.000000 16 H 3.660307 4.056718 4.424197 5.078388 1.092585 17 C 3.402861 2.834068 2.889510 3.887727 1.410119 18 H 4.423942 3.515232 3.660408 4.438421 2.234402 19 O 2.693271 4.337348 4.174525 5.339774 2.503290 20 O 4.174049 3.472488 2.693445 4.298827 3.538955 21 O 2.757960 3.346351 2.758454 4.389043 2.360363 22 C 2.416304 3.484948 3.326494 4.571678 1.488207 23 C 3.326054 2.945384 2.416656 3.968174 2.330104 16 17 18 19 20 16 H 0.000000 17 C 2.234361 0.000000 18 H 2.693909 1.092573 0.000000 19 O 2.931733 3.538908 4.533136 0.000000 20 O 4.533167 2.503312 2.931721 4.437582 0.000000 21 O 3.342160 2.360361 3.342161 2.233934 2.234006 22 C 2.248240 2.330089 3.346005 1.220519 3.406762 23 C 3.346000 1.488217 2.248236 3.406704 1.220556 21 22 23 21 O 0.000000 22 C 1.409631 0.000000 23 C 1.409633 2.279647 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 -2.306508 -0.698484 -0.663601 2 1 0 -2.914852 -1.254869 -1.391078 3 6 0 -2.306613 0.698262 -0.663659 4 1 0 -2.915019 1.254490 -1.391205 5 6 0 -1.370489 -1.355493 0.134244 6 1 0 -1.211602 -2.441326 0.030895 7 6 0 -1.370763 1.355485 0.134180 8 1 0 -1.211964 2.441310 0.030689 9 6 0 -0.965914 -0.760967 1.438964 10 1 0 -1.692919 -1.130608 2.215541 11 1 0 0.044899 -1.145721 1.744961 12 6 0 -0.966137 0.761103 1.438952 13 1 0 0.044542 1.146179 1.745034 14 1 0 -1.693289 1.130556 2.215479 15 6 0 0.292077 -0.705062 -1.099762 16 1 0 -0.066064 -1.346953 -1.908126 17 6 0 0.292148 0.705057 -1.099851 18 1 0 -0.065995 1.346956 -1.908192 19 8 0 1.886015 -2.218757 0.097965 20 8 0 1.886025 2.218825 0.097910 21 8 0 2.077205 -0.000001 0.274110 22 6 0 1.425094 -1.139820 -0.238358 23 6 0 1.425154 1.139827 -0.238422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200548 0.8808297 0.6754046 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6417440156 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.667305016 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-01 1.53D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-02 4.32D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.37D-04 1.69D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.85D-07 6.38D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.43D-10 2.82D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.53D-13 9.49D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.73D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19952 -19.14812 -19.14811 -10.32827 -10.32825 Alpha occ. eigenvalues -- -10.23691 -10.23689 -10.23269 -10.23219 -10.21414 Alpha occ. eigenvalues -- -10.21359 -10.21295 -10.21273 -1.11783 -1.04912 Alpha occ. eigenvalues -- -1.00615 -0.88309 -0.81673 -0.77586 -0.77430 Alpha occ. eigenvalues -- -0.68318 -0.63782 -0.62541 -0.60821 -0.57444 Alpha occ. eigenvalues -- -0.53858 -0.50940 -0.49984 -0.48771 -0.46005 Alpha occ. eigenvalues -- -0.45536 -0.44644 -0.43825 -0.43437 -0.42511 Alpha occ. eigenvalues -- -0.42181 -0.40697 -0.39231 -0.37522 -0.36657 Alpha occ. eigenvalues -- -0.35436 -0.34739 -0.31013 -0.30023 -0.26825 Alpha occ. eigenvalues -- -0.25938 -0.24843 Alpha virt. eigenvalues -- -0.07476 -0.05269 0.02760 0.03765 0.06335 Alpha virt. eigenvalues -- 0.09142 0.09467 0.10287 0.11816 0.11831 Alpha virt. eigenvalues -- 0.14671 0.15008 0.16475 0.16834 0.18336 Alpha virt. eigenvalues -- 0.18632 0.20981 0.21565 0.22735 0.24224 Alpha virt. eigenvalues -- 0.27817 0.27974 0.31481 0.31860 0.38202 Alpha virt. eigenvalues -- 0.40628 0.42047 0.45317 0.45593 0.47178 Alpha virt. eigenvalues -- 0.49585 0.50701 0.53047 0.53480 0.53850 Alpha virt. eigenvalues -- 0.55346 0.58180 0.58850 0.60214 0.61778 Alpha virt. eigenvalues -- 0.62766 0.63140 0.64835 0.65627 0.66904 Alpha virt. eigenvalues -- 0.69712 0.70118 0.74153 0.76344 0.77142 Alpha virt. eigenvalues -- 0.77979 0.79360 0.80134 0.80567 0.81250 Alpha virt. eigenvalues -- 0.81679 0.82138 0.83123 0.84670 0.85381 Alpha virt. eigenvalues -- 0.85608 0.87572 0.89077 0.90743 0.93189 Alpha virt. eigenvalues -- 0.93642 0.96995 0.99199 0.99301 1.01846 Alpha virt. eigenvalues -- 1.04162 1.06569 1.08679 1.10274 1.10912 Alpha virt. eigenvalues -- 1.16136 1.16631 1.18240 1.21726 1.23643 Alpha virt. eigenvalues -- 1.25579 1.30236 1.33044 1.35121 1.39779 Alpha virt. eigenvalues -- 1.39885 1.43232 1.44030 1.47993 1.48355 Alpha virt. eigenvalues -- 1.48474 1.50491 1.51133 1.62471 1.63296 Alpha virt. eigenvalues -- 1.70231 1.71152 1.72257 1.73905 1.76389 Alpha virt. eigenvalues -- 1.76527 1.80067 1.81527 1.81607 1.84069 Alpha virt. eigenvalues -- 1.85399 1.86519 1.87015 1.87838 1.89775 Alpha virt. eigenvalues -- 1.94200 1.95165 1.97663 1.99166 2.02473 Alpha virt. eigenvalues -- 2.03043 2.04944 2.05459 2.07145 2.13517 Alpha virt. eigenvalues -- 2.13582 2.15970 2.21844 2.22118 2.26671 Alpha virt. eigenvalues -- 2.26721 2.28383 2.30266 2.31497 2.33077 Alpha virt. eigenvalues -- 2.37683 2.40095 2.42077 2.44987 2.48114 Alpha virt. eigenvalues -- 2.52389 2.54839 2.58486 2.63311 2.64322 Alpha virt. eigenvalues -- 2.65395 2.66277 2.66901 2.69086 2.70844 Alpha virt. eigenvalues -- 2.71839 2.76050 2.80801 2.87476 2.91664 Alpha virt. eigenvalues -- 2.99447 3.01927 3.11670 3.12725 3.20975 Alpha virt. eigenvalues -- 4.05598 4.12197 4.12924 4.20303 4.23143 Alpha virt. eigenvalues -- 4.32111 4.39496 4.40089 4.49625 4.55023 Alpha virt. eigenvalues -- 4.60062 4.76308 4.97901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908189 0.370389 0.548164 -0.046128 0.513923 -0.037507 2 H 0.370389 0.581263 -0.046127 -0.006565 -0.048846 -0.006248 3 C 0.548164 -0.046127 4.908157 0.370389 -0.038170 0.006116 4 H -0.046128 -0.006565 0.370389 0.581267 0.005480 -0.000114 5 C 0.513923 -0.048846 -0.038170 0.005480 4.991861 0.364654 6 H -0.037507 -0.006248 0.006116 -0.000114 0.364654 0.557262 7 C -0.038175 0.005480 0.513942 -0.048847 -0.024107 0.000228 8 H 0.006116 -0.000114 -0.037510 -0.006248 0.000228 0.000000 9 C -0.032900 0.005022 -0.029763 -0.000160 0.383934 -0.044378 10 H -0.005658 -0.000049 0.002020 0.000001 -0.038936 -0.001409 11 H 0.003856 -0.000162 0.000773 0.000014 -0.033694 -0.001127 12 C -0.029761 -0.000160 -0.032901 0.005023 -0.036919 0.005182 13 H 0.000773 0.000014 0.003856 -0.000162 0.001977 -0.000154 14 H 0.002021 0.000001 -0.005660 -0.000049 0.002168 -0.000115 15 C -0.021981 0.000834 -0.036665 -0.000083 0.127347 -0.016047 16 H -0.006963 0.001214 -0.000327 -0.000016 -0.016237 -0.001040 17 C -0.036663 -0.000083 -0.021962 0.000834 -0.021855 0.001789 18 H -0.000327 -0.000016 -0.006956 0.001213 0.001416 -0.000046 19 O 0.000169 -0.000001 0.000002 0.000000 -0.000881 0.002836 20 O 0.000002 0.000000 0.000169 -0.000001 0.000018 0.000000 21 O -0.000016 0.000000 -0.000016 0.000000 -0.001369 0.000075 22 C 0.000835 -0.000042 0.000765 0.000009 -0.004713 -0.000143 23 C 0.000765 0.000009 0.000834 -0.000042 -0.000219 -0.000018 7 8 9 10 11 12 1 C -0.038175 0.006116 -0.032900 -0.005658 0.003856 -0.029761 2 H 0.005480 -0.000114 0.005022 -0.000049 -0.000162 -0.000160 3 C 0.513942 -0.037510 -0.029763 0.002020 0.000773 -0.032901 4 H -0.048847 -0.006248 -0.000160 0.000001 0.000014 0.005023 5 C -0.024107 0.000228 0.383934 -0.038936 -0.033694 -0.036919 6 H 0.000228 0.000000 -0.044378 -0.001409 -0.001127 0.005182 7 C 4.991803 0.364656 -0.036916 0.002168 0.001976 0.383942 8 H 0.364656 0.557261 0.005182 -0.000115 -0.000154 -0.044378 9 C -0.036916 0.005182 5.099817 0.372961 0.359668 0.319598 10 H 0.002168 -0.000115 0.372961 0.578714 -0.031507 -0.034202 11 H 0.001976 -0.000154 0.359668 -0.031507 0.545777 -0.030287 12 C 0.383942 -0.044378 0.319598 -0.034202 -0.030287 5.099789 13 H -0.033686 -0.001129 -0.030288 0.003987 -0.010409 0.359665 14 H -0.038938 -0.001407 -0.034203 -0.013722 0.003988 0.372964 15 C -0.021845 0.001787 -0.008595 0.002640 -0.011760 -0.012691 16 H 0.001417 -0.000046 0.001402 -0.000062 0.000252 0.000135 17 C 0.127314 -0.016037 -0.012691 0.000125 0.001409 -0.008581 18 H -0.016220 -0.001040 0.000135 0.000008 -0.000032 0.001401 19 O 0.000018 0.000000 -0.004915 -0.000023 0.005609 0.000049 20 O -0.000880 0.002832 0.000048 -0.000002 -0.000018 -0.004913 21 O -0.001368 0.000074 0.000972 0.000029 -0.000436 0.000972 22 C -0.000219 -0.000018 -0.006537 0.000267 0.010722 0.000981 23 C -0.004707 -0.000143 0.000982 -0.000070 -0.000320 -0.006536 13 14 15 16 17 18 1 C 0.000773 0.002021 -0.021981 -0.006963 -0.036663 -0.000327 2 H 0.000014 0.000001 0.000834 0.001214 -0.000083 -0.000016 3 C 0.003856 -0.005660 -0.036665 -0.000327 -0.021962 -0.006956 4 H -0.000162 -0.000049 -0.000083 -0.000016 0.000834 0.001213 5 C 0.001977 0.002168 0.127347 -0.016237 -0.021855 0.001416 6 H -0.000154 -0.000115 -0.016047 -0.001040 0.001789 -0.000046 7 C -0.033686 -0.038938 -0.021845 0.001417 0.127314 -0.016220 8 H -0.001129 -0.001407 0.001787 -0.000046 -0.016037 -0.001040 9 C -0.030288 -0.034203 -0.008595 0.001402 -0.012691 0.000135 10 H 0.003987 -0.013722 0.002640 -0.000062 0.000125 0.000008 11 H -0.010409 0.003988 -0.011760 0.000252 0.001409 -0.000032 12 C 0.359665 0.372964 -0.012691 0.000135 -0.008581 0.001401 13 H 0.545793 -0.031513 0.001408 -0.000032 -0.011752 0.000252 14 H -0.031513 0.578718 0.000125 0.000008 0.002639 -0.000062 15 C 0.001408 0.000125 5.415971 0.367251 0.346511 -0.030499 16 H -0.000032 0.000008 0.367251 0.523940 -0.030498 -0.002980 17 C -0.011752 0.002639 0.346511 -0.030498 5.415918 0.367250 18 H 0.000252 -0.000062 -0.030499 -0.002980 0.367250 0.523925 19 O -0.000017 -0.000002 -0.066258 -0.000001 0.002989 -0.000023 20 O 0.005612 -0.000023 0.002989 -0.000023 -0.066259 -0.000001 21 O -0.000437 0.000029 -0.090841 0.002242 -0.090839 0.002242 22 C -0.000319 -0.000070 0.303210 -0.027364 -0.025120 0.003728 23 C 0.010712 0.000267 -0.025119 0.003727 0.303247 -0.027364 19 20 21 22 23 1 C 0.000169 0.000002 -0.000016 0.000835 0.000765 2 H -0.000001 0.000000 0.000000 -0.000042 0.000009 3 C 0.000002 0.000169 -0.000016 0.000765 0.000834 4 H 0.000000 -0.000001 0.000000 0.000009 -0.000042 5 C -0.000881 0.000018 -0.001369 -0.004713 -0.000219 6 H 0.002836 0.000000 0.000075 -0.000143 -0.000018 7 C 0.000018 -0.000880 -0.001368 -0.000219 -0.004707 8 H 0.000000 0.002832 0.000074 -0.000018 -0.000143 9 C -0.004915 0.000048 0.000972 -0.006537 0.000982 10 H -0.000023 -0.000002 0.000029 0.000267 -0.000070 11 H 0.005609 -0.000018 -0.000436 0.010722 -0.000320 12 C 0.000049 -0.004913 0.000972 0.000981 -0.006536 13 H -0.000017 0.005612 -0.000437 -0.000319 0.010712 14 H -0.000002 -0.000023 0.000029 -0.000070 0.000267 15 C -0.066258 0.002989 -0.090841 0.303210 -0.025119 16 H -0.000001 -0.000023 0.002242 -0.027364 0.003727 17 C 0.002989 -0.066259 -0.090839 -0.025120 0.303247 18 H -0.000023 -0.000001 0.002242 0.003728 -0.027364 19 O 8.029234 -0.000044 -0.076262 0.576279 0.000604 20 O -0.000044 8.029279 -0.076247 0.000604 0.576246 21 O -0.076262 -0.076247 8.371661 0.208800 0.208804 22 C 0.576279 0.000604 0.208800 4.368911 -0.024132 23 C 0.000604 0.576246 0.208804 -0.024132 4.368899 Mulliken charges: 1 1 C -0.099124 2 H 0.144187 3 C -0.099131 4 H 0.144185 5 C -0.127058 6 H 0.170205 7 C -0.127037 8 H 0.170200 9 C -0.308374 10 H 0.162835 11 H 0.185861 12 C -0.308370 13 H 0.185848 14 H 0.162837 15 C -0.227691 16 H 0.184000 17 C -0.227686 18 H 0.183995 19 O -0.469362 20 O -0.469391 21 O -0.458068 22 C 0.613567 23 C 0.613572 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045063 3 C 0.045054 5 C 0.043147 7 C 0.043163 9 C 0.040322 12 C 0.040315 15 C -0.043690 17 C -0.043691 19 O -0.469362 20 O -0.469391 21 O -0.458068 22 C 0.613567 23 C 0.613572 APT charges: 1 1 C -0.484107 2 H 0.649489 3 C -0.484085 4 H 0.649491 5 C -0.602852 6 H 0.500018 7 C -0.602835 8 H 0.500023 9 C -0.888019 10 H 0.599177 11 H 0.319396 12 C -0.888087 13 H 0.319442 14 H 0.599189 15 C -0.563396 16 H 0.549958 17 C -0.563419 18 H 0.549971 19 O 0.364228 20 O 0.364161 21 O -0.104799 22 C -0.391514 23 C -0.391430 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.165382 3 C 0.165406 5 C -0.102834 7 C -0.102812 9 C 0.030554 12 C 0.030543 15 C -0.013438 17 C -0.013447 19 O 0.364228 20 O 0.364161 21 O -0.104799 22 C -0.391514 23 C -0.391430 Electronic spatial extent (au): = 1860.8032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9074 Y= -0.0004 Z= -1.6679 Tot= 6.1383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.6997 YY= -81.8860 ZZ= -68.7230 XY= -0.0006 XZ= -1.3976 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9301 YY= -4.1165 ZZ= 9.0465 XY= -0.0006 XZ= -1.3976 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7403 YYY= -0.0028 ZZZ= 1.3404 XYY= -27.8047 XXY= -0.0009 XXZ= -10.6710 XZZ= 0.6392 YZZ= 0.0002 YYZ= -5.1979 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.0299 YYYY= -835.8976 ZZZZ= -406.0615 XXXY= -0.0026 XXXZ= 10.5140 YYYX= -0.0053 YYYZ= 0.0002 ZZZX= 3.6817 ZZZY= -0.0012 XXYY= -367.3449 XXZZ= -247.2483 YYZZ= -187.7324 XXYZ= 0.0012 YYXZ= 1.3675 ZZXY= 0.0005 N-N= 8.206417440156D+02 E-N=-3.068408314331D+03 KE= 6.069042078763D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 226.713 0.010 236.104 4.665 0.001 136.630 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020363921 0.004593705 -0.003244592 2 1 0.006117885 0.004301407 0.003742076 3 6 -0.020362014 -0.004595997 -0.003252267 4 1 0.006118142 -0.004300385 0.003742756 5 6 0.013672697 -0.013467385 -0.014764215 6 1 -0.004727639 0.008923892 0.001370419 7 6 0.013674446 0.013467912 -0.014760158 8 1 -0.004728620 -0.008919959 0.001373946 9 6 0.007830847 -0.020847576 0.028010769 10 1 0.011665951 0.002921436 -0.010953284 11 1 -0.018837516 0.002369805 -0.001969207 12 6 0.007837535 0.020859031 0.028006202 13 1 -0.018837521 -0.002380176 -0.001976512 14 1 0.011662802 -0.002917797 -0.010954518 15 6 -0.001514468 -0.016547656 0.004372795 16 1 0.009047707 0.005648535 0.004034738 17 6 -0.001506117 0.016544346 0.004400313 18 1 0.009038900 -0.005648949 0.004029559 19 8 -0.023881962 0.015408337 -0.016238600 20 8 -0.023888538 -0.015464424 -0.016252467 21 8 -0.027672990 0.000011856 -0.012244997 22 6 0.034836215 -0.017467032 0.011755363 23 6 0.034818179 0.017507075 0.011771881 ------------------------------------------------------------------- Cartesian Forces: Max 0.034836215 RMS 0.013965741 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027170483 RMS 0.006551986 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03076 0.00106 0.00214 0.00514 0.00935 Eigenvalues --- 0.01416 0.01418 0.01464 0.01645 0.01775 Eigenvalues --- 0.02069 0.02358 0.02974 0.03465 0.03475 Eigenvalues --- 0.03621 0.03832 0.03917 0.04120 0.04347 Eigenvalues --- 0.04695 0.04707 0.05175 0.05347 0.07217 Eigenvalues --- 0.07329 0.07618 0.07958 0.08388 0.09080 Eigenvalues --- 0.10574 0.10902 0.11855 0.11975 0.12742 Eigenvalues --- 0.12898 0.14983 0.17884 0.18313 0.22928 Eigenvalues --- 0.24131 0.26468 0.26800 0.27244 0.27726 Eigenvalues --- 0.28071 0.29041 0.29102 0.29414 0.31160 Eigenvalues --- 0.31857 0.32893 0.32969 0.33378 0.33424 Eigenvalues --- 0.34768 0.34902 0.35372 0.40131 0.41385 Eigenvalues --- 0.44578 0.80621 0.81904 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D9 1 -0.54242 -0.54237 0.15172 -0.15172 0.14409 D12 D6 D15 D19 D35 1 -0.14408 0.13870 -0.13869 -0.13829 0.13827 RFO step: Lambda0=1.461453448D-03 Lambda=-2.18912602D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.03142423 RMS(Int)= 0.00072647 Iteration 2 RMS(Cart)= 0.00075635 RMS(Int)= 0.00017348 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00017348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 -0.00804 0.00000 -0.01867 -0.01867 2.05906 R2 2.63947 -0.00590 0.00000 0.00754 0.00741 2.64688 R3 2.63503 0.01069 0.00000 -0.00358 -0.00365 2.63139 R4 2.07773 -0.00804 0.00000 -0.01867 -0.01867 2.05906 R5 2.63500 0.01069 0.00000 -0.00357 -0.00364 2.63137 R6 2.08295 -0.00960 0.00000 -0.02366 -0.02366 2.05930 R7 2.81527 0.01368 0.00000 0.03429 0.03428 2.84956 R8 4.10117 0.00505 0.00000 0.15693 0.15697 4.25813 R9 2.08294 -0.00960 0.00000 -0.02365 -0.02365 2.05929 R10 2.81527 0.01367 0.00000 0.03427 0.03427 2.84955 R11 4.10169 0.00505 0.00000 0.15683 0.15687 4.25856 R12 2.12814 -0.01604 0.00000 -0.04577 -0.04577 2.08237 R13 2.12408 -0.01829 0.00000 -0.05004 -0.05004 2.07404 R14 2.87629 0.01627 0.00000 0.04890 0.04890 2.92519 R15 2.12411 -0.01829 0.00000 -0.05006 -0.05006 2.07404 R16 2.12814 -0.01604 0.00000 -0.04577 -0.04577 2.08237 R17 2.06469 -0.00927 0.00000 -0.02065 -0.02065 2.04404 R18 2.66474 0.00651 0.00000 -0.01834 -0.01817 2.64657 R19 2.81230 -0.00987 0.00000 -0.01730 -0.01729 2.79501 R20 2.06466 -0.00926 0.00000 -0.02063 -0.02063 2.04403 R21 2.81232 -0.00988 0.00000 -0.01734 -0.01732 2.79500 R22 2.30645 -0.02712 0.00000 -0.03105 -0.03105 2.27540 R23 2.30652 -0.02717 0.00000 -0.03111 -0.03111 2.27541 R24 2.66382 -0.00274 0.00000 -0.01441 -0.01444 2.64937 R25 2.66382 -0.00275 0.00000 -0.01439 -0.01442 2.64940 A1 2.10130 -0.00100 0.00000 -0.00677 -0.00700 2.09431 A2 2.10780 -0.00071 0.00000 -0.00569 -0.00589 2.10190 A3 2.06151 0.00131 0.00000 0.00723 0.00711 2.06862 A4 2.10130 -0.00100 0.00000 -0.00676 -0.00700 2.09430 A5 2.06152 0.00131 0.00000 0.00722 0.00711 2.06862 A6 2.10780 -0.00071 0.00000 -0.00568 -0.00589 2.10191 A7 2.10281 -0.00055 0.00000 -0.00530 -0.00543 2.09738 A8 2.08905 -0.00023 0.00000 -0.00069 -0.00054 2.08851 A9 1.61850 0.00219 0.00000 0.01638 0.01635 1.63485 A10 2.02205 -0.00083 0.00000 0.00265 0.00262 2.02467 A11 1.70268 0.00020 0.00000 0.00126 0.00144 1.70412 A12 1.74196 0.00172 0.00000 -0.00987 -0.01002 1.73194 A13 2.10283 -0.00055 0.00000 -0.00530 -0.00544 2.09739 A14 2.08905 -0.00023 0.00000 -0.00068 -0.00053 2.08851 A15 1.61846 0.00218 0.00000 0.01638 0.01635 1.63481 A16 2.02209 -0.00084 0.00000 0.00264 0.00261 2.02470 A17 1.70262 0.00020 0.00000 0.00129 0.00147 1.70409 A18 1.74193 0.00172 0.00000 -0.00987 -0.01003 1.73190 A19 1.87299 -0.00026 0.00000 -0.00860 -0.00860 1.86440 A20 1.92414 0.00082 0.00000 0.00421 0.00422 1.92835 A21 1.98125 -0.00328 0.00000 -0.00746 -0.00751 1.97373 A22 1.85507 -0.00248 0.00000 -0.01109 -0.01113 1.84394 A23 1.90513 0.00269 0.00000 0.00446 0.00446 1.90959 A24 1.92031 0.00248 0.00000 0.01744 0.01739 1.93770 A25 1.98124 -0.00327 0.00000 -0.00746 -0.00751 1.97373 A26 1.92412 0.00082 0.00000 0.00422 0.00423 1.92835 A27 1.87302 -0.00027 0.00000 -0.00862 -0.00862 1.86440 A28 1.92032 0.00248 0.00000 0.01744 0.01738 1.93770 A29 1.90514 0.00269 0.00000 0.00445 0.00445 1.90960 A30 1.85503 -0.00247 0.00000 -0.01106 -0.01110 1.84393 A31 1.56430 0.00158 0.00000 0.00403 0.00404 1.56834 A32 1.87526 0.00009 0.00000 -0.00489 -0.00483 1.87042 A33 1.73814 0.00109 0.00000 -0.00351 -0.00341 1.73473 A34 2.19872 -0.00189 0.00000 0.00272 0.00275 2.20147 A35 2.10154 -0.00179 0.00000 -0.00665 -0.00663 2.09491 A36 1.86725 0.00214 0.00000 0.00538 0.00526 1.87251 A37 1.87506 0.00010 0.00000 -0.00481 -0.00475 1.87031 A38 1.56424 0.00157 0.00000 0.00401 0.00402 1.56826 A39 1.73821 0.00109 0.00000 -0.00353 -0.00344 1.73478 A40 2.19881 -0.00189 0.00000 0.00268 0.00271 2.20152 A41 1.86726 0.00214 0.00000 0.00538 0.00526 1.87253 A42 2.10154 -0.00179 0.00000 -0.00663 -0.00661 2.09493 A43 1.88353 0.01067 0.00000 0.01517 0.01494 1.89846 A44 2.35358 -0.01732 0.00000 -0.05904 -0.05903 2.29456 A45 1.90330 -0.00752 0.00000 -0.01334 -0.01357 1.88973 A46 2.02630 0.02484 0.00000 0.07243 0.07242 2.09872 A47 2.35354 -0.01731 0.00000 -0.05900 -0.05898 2.29456 A48 1.90328 -0.00751 0.00000 -0.01333 -0.01356 1.88972 A49 2.02636 0.02482 0.00000 0.07238 0.07237 2.09873 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 -2.97322 0.00273 0.00000 0.03524 0.03532 -2.93790 D3 2.97311 -0.00273 0.00000 -0.03523 -0.03531 2.93780 D4 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.02338 -0.00250 0.00000 -0.04012 -0.04008 -0.01671 D6 -2.71092 0.00224 0.00000 -0.03138 -0.03142 -2.74234 D7 1.77604 -0.00102 0.00000 -0.02952 -0.02940 1.74664 D8 -2.94912 0.00027 0.00000 -0.00464 -0.00450 -2.95362 D9 0.59977 0.00501 0.00000 0.00410 0.00416 0.60393 D10 -1.19646 0.00175 0.00000 0.00595 0.00618 -1.19028 D11 2.94902 -0.00027 0.00000 0.00466 0.00453 2.95355 D12 -0.59972 -0.00501 0.00000 -0.00410 -0.00416 -0.60388 D13 1.19644 -0.00175 0.00000 -0.00596 -0.00619 1.19025 D14 -0.02351 0.00250 0.00000 0.04014 0.04011 0.01660 D15 2.71094 -0.00224 0.00000 0.03138 0.03142 2.74236 D16 -1.77608 0.00102 0.00000 0.02952 0.02939 -1.74669 D17 1.53273 -0.00220 0.00000 -0.00427 -0.00424 1.52849 D18 -2.73727 -0.00485 0.00000 -0.02002 -0.01999 -2.75727 D19 -0.57385 -0.00336 0.00000 0.00070 0.00064 -0.57321 D20 -1.21977 0.00227 0.00000 0.00584 0.00587 -1.21390 D21 0.79341 -0.00038 0.00000 -0.00991 -0.00989 0.78352 D22 2.95684 0.00111 0.00000 0.01082 0.01075 2.96758 D23 -3.02476 0.00136 0.00000 0.00893 0.00886 -3.01590 D24 -1.01158 -0.00129 0.00000 -0.00681 -0.00690 -1.01847 D25 1.15185 0.00020 0.00000 0.01391 0.01374 1.16559 D26 -1.19537 -0.00090 0.00000 -0.01639 -0.01632 -1.21169 D27 1.03624 -0.00229 0.00000 -0.01304 -0.01294 1.02331 D28 2.97921 0.00052 0.00000 -0.01007 -0.01003 2.96918 D29 0.92068 -0.00104 0.00000 -0.01859 -0.01855 0.90213 D30 -3.13090 -0.00242 0.00000 -0.01524 -0.01516 3.13712 D31 -1.18793 0.00038 0.00000 -0.01227 -0.01225 -1.20019 D32 2.98005 -0.00144 0.00000 -0.01788 -0.01785 2.96220 D33 -1.07153 -0.00283 0.00000 -0.01453 -0.01446 -1.08599 D34 0.87144 -0.00002 0.00000 -0.01156 -0.01155 0.85988 D35 0.57397 0.00336 0.00000 -0.00073 -0.00067 0.57330 D36 2.73740 0.00485 0.00000 0.01999 0.01997 2.75737 D37 -1.53264 0.00220 0.00000 0.00427 0.00424 -1.52840 D38 -2.95657 -0.00111 0.00000 -0.01086 -0.01079 -2.96737 D39 -0.79314 0.00038 0.00000 0.00986 0.00984 -0.78330 D40 1.22000 -0.00228 0.00000 -0.00586 -0.00589 1.21411 D41 -1.15165 -0.00020 0.00000 -0.01393 -0.01376 -1.16541 D42 1.01178 0.00129 0.00000 0.00679 0.00687 1.01865 D43 3.02492 -0.00136 0.00000 -0.00893 -0.00885 3.01607 D44 -1.03612 0.00229 0.00000 0.01305 0.01294 -1.02317 D45 1.19552 0.00090 0.00000 0.01636 0.01630 1.21182 D46 -2.97906 -0.00052 0.00000 0.01006 0.01002 -2.96905 D47 3.13102 0.00243 0.00000 0.01525 0.01517 -3.13699 D48 -0.92052 0.00103 0.00000 0.01857 0.01853 -0.90200 D49 1.18808 -0.00038 0.00000 0.01226 0.01224 1.20032 D50 1.07163 0.00283 0.00000 0.01454 0.01448 1.08611 D51 -2.97992 0.00144 0.00000 0.01786 0.01783 -2.96208 D52 -0.87131 0.00002 0.00000 0.01155 0.01155 -0.85976 D53 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D54 -2.16559 -0.00059 0.00000 -0.01351 -0.01348 -2.17908 D55 2.08831 -0.00057 0.00000 -0.01264 -0.01264 2.07568 D56 -2.08846 0.00057 0.00000 0.01264 0.01264 -2.07582 D57 2.02922 -0.00002 0.00000 -0.00089 -0.00086 2.02836 D58 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D59 2.16541 0.00059 0.00000 0.01355 0.01351 2.17892 D60 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D61 -2.02936 0.00002 0.00000 0.00089 0.00086 -2.02851 D62 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D63 -1.79218 -0.00125 0.00000 -0.00271 -0.00277 -1.79495 D64 1.85300 0.00215 0.00000 -0.00371 -0.00365 1.84935 D65 1.79222 0.00125 0.00000 0.00269 0.00275 1.79497 D66 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00010 D67 -2.63789 0.00340 0.00000 -0.00102 -0.00089 -2.63878 D68 -1.85315 -0.00215 0.00000 0.00371 0.00365 -1.84950 D69 2.63793 -0.00340 0.00000 0.00100 0.00088 2.63881 D70 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D71 1.20540 -0.00099 0.00000 0.00491 0.00525 1.21064 D72 -1.93921 0.00086 0.00000 0.02921 0.02925 -1.90996 D73 -0.45703 -0.00311 0.00000 0.00375 0.00400 -0.45303 D74 2.68156 -0.00127 0.00000 0.02806 0.02800 2.70955 D75 -3.12853 0.00019 0.00000 -0.00017 0.00022 -3.12832 D76 0.01005 0.00203 0.00000 0.02413 0.02421 0.03427 D77 -1.20538 0.00099 0.00000 -0.00490 -0.00524 -1.21061 D78 1.93914 -0.00084 0.00000 -0.02913 -0.02917 1.90997 D79 3.12873 -0.00020 0.00000 0.00010 -0.00028 3.12845 D80 -0.00994 -0.00203 0.00000 -0.02413 -0.02421 -0.03415 D81 0.45703 0.00310 0.00000 -0.00378 -0.00403 0.45299 D82 -2.68165 0.00127 0.00000 -0.02802 -0.02796 -2.70961 D83 -0.01627 -0.00341 0.00000 -0.03937 -0.03986 -0.05613 D84 3.12295 -0.00203 0.00000 -0.02041 -0.01928 3.10367 D85 0.01623 0.00341 0.00000 0.03937 0.03986 0.05609 D86 -3.12306 0.00203 0.00000 0.02046 0.01933 -3.10373 Item Value Threshold Converged? Maximum Force 0.027170 0.000450 NO RMS Force 0.006552 0.000300 NO Maximum Displacement 0.133687 0.001800 NO RMS Displacement 0.031339 0.001200 NO Predicted change in Energy=-1.085519D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.973841 0.768534 0.022892 2 1 0 1.387063 0.223737 -0.716116 3 6 0 1.973737 2.169203 0.022828 4 1 0 1.386900 2.713844 -0.716249 5 6 0 2.912833 0.103716 0.807294 6 1 0 3.055906 -0.970980 0.697406 7 6 0 2.912572 2.834232 0.807221 8 1 0 3.055552 3.908925 0.697200 9 6 0 3.334194 0.695082 2.128870 10 1 0 2.620392 0.328766 2.884235 11 1 0 4.313124 0.301505 2.431154 12 6 0 3.333988 2.243025 2.128845 13 1 0 4.312789 2.636881 2.431191 14 1 0 2.620038 2.609179 2.884150 15 6 0 4.654635 0.768715 -0.458129 16 1 0 4.311188 0.130851 -1.261346 17 6 0 4.654673 2.169221 -0.458185 18 1 0 4.311196 2.807083 -1.261387 19 8 0 6.162751 -0.769155 0.706628 20 8 0 6.162697 3.707131 0.706627 21 8 0 6.380829 1.468981 0.950219 22 6 0 5.766914 0.329204 0.412087 23 6 0 5.766907 2.608759 0.412062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089608 0.000000 3 C 1.400669 2.162190 0.000000 4 H 2.162189 2.490107 1.089609 0.000000 5 C 1.392471 2.159434 2.400734 3.385620 0.000000 6 H 2.156790 2.492074 3.389232 4.285082 1.089732 7 C 2.400728 3.385620 1.392460 2.159428 2.730516 8 H 3.389225 4.285082 2.156788 2.492078 3.809476 9 C 2.508206 3.479574 2.908485 3.995254 1.507920 10 H 2.966261 3.807185 3.463093 4.491501 2.109467 11 H 3.389703 4.298045 3.842012 4.928317 2.153336 12 C 2.908464 3.995228 2.508194 3.479566 2.549611 13 H 3.842044 4.928355 3.389704 4.298037 3.318711 14 H 3.462996 4.491379 2.966217 3.807158 3.267477 15 C 2.723608 3.322738 3.062662 3.811593 2.253307 16 H 2.742097 2.975972 3.356733 3.939599 2.497079 17 C 3.062715 3.811655 2.723746 3.322883 2.983581 18 H 3.356827 3.939741 2.742228 2.976134 3.680089 19 O 4.514305 5.081066 5.162302 6.079852 3.366601 20 O 5.162303 6.079879 4.514442 5.081282 4.853489 21 O 4.557643 5.409715 4.557722 5.409818 3.729796 22 C 3.838214 4.524054 4.233829 5.113137 2.890123 23 C 4.233820 5.113135 3.838339 4.524222 3.818008 6 7 8 9 10 6 H 0.000000 7 C 3.809493 0.000000 8 H 4.879905 1.089731 0.000000 9 C 2.214113 2.549605 3.529321 0.000000 10 H 2.580936 3.267524 4.217822 1.101942 0.000000 11 H 2.491123 3.318646 4.195422 1.097535 1.752532 12 C 3.529331 1.507915 2.214126 1.547944 2.178124 13 H 4.195525 2.153331 2.491077 2.195366 2.897733 14 H 4.217745 2.109469 2.581039 2.178127 2.280413 15 C 2.630159 2.983664 3.708472 2.905435 3.937397 16 H 2.574194 3.680130 4.436932 3.573015 4.481495 17 C 3.708411 2.253532 2.630337 3.257239 4.324043 18 H 4.436934 2.497203 2.574250 4.112047 5.117329 19 O 3.113407 4.853676 5.615978 3.488194 4.300663 20 O 5.615778 3.366806 3.113705 4.369857 5.357542 21 O 4.131881 3.730036 4.132169 3.357101 4.379657 22 C 3.020174 3.818188 4.499686 2.999890 4.001514 23 C 4.499497 2.890365 3.020460 3.539447 4.605492 11 12 13 14 15 11 H 0.000000 12 C 2.195359 0.000000 13 H 2.335376 1.097537 0.000000 14 H 2.897776 1.101943 1.752526 0.000000 15 C 2.946671 3.257320 3.457610 4.324086 0.000000 16 H 3.696442 4.112128 4.462624 5.117347 1.081658 17 C 3.457354 2.905578 2.946877 3.937577 1.400506 18 H 4.462374 3.573062 3.696498 4.481591 2.217683 19 O 2.746165 4.370107 4.242352 5.357757 2.448697 20 O 4.241840 3.488253 2.746218 4.300877 3.502171 21 O 2.798495 3.357313 2.798938 4.379920 2.335287 22 C 2.488153 3.539647 3.393617 4.605672 1.479057 23 C 3.393175 3.000033 2.488398 4.001750 2.319513 16 17 18 19 20 16 H 0.000000 17 C 2.217657 0.000000 18 H 2.676232 1.081655 0.000000 19 O 2.848020 3.502162 4.482278 0.000000 20 O 4.482275 2.448692 2.848021 4.476286 0.000000 21 O 3.311348 2.335285 3.311359 2.261890 2.261910 22 C 2.226850 2.319508 3.325585 1.204090 3.413765 23 C 3.325573 1.479049 2.226849 3.413761 1.204094 21 22 23 21 O 0.000000 22 C 1.401988 0.000000 23 C 1.402001 2.279555 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 -2.315383 -0.700522 -0.693271 2 1 0 -2.883740 -1.245349 -1.446518 3 6 0 -2.315528 0.700147 -0.693360 4 1 0 -2.883975 1.244759 -1.446694 5 6 0 -1.396003 -1.365299 0.114060 6 1 0 -1.250230 -2.439992 0.007752 7 6 0 -1.396344 1.365216 0.113938 8 1 0 -1.250728 2.439912 0.007460 9 6 0 -1.007382 -0.773901 1.445617 10 1 0 -1.739585 -1.140227 2.183153 11 1 0 -0.036192 -1.167443 1.771958 12 6 0 -1.007634 0.774043 1.445563 13 1 0 -0.036599 1.167933 1.771950 14 1 0 -1.740006 1.140186 2.183024 15 6 0 0.376459 -0.700265 -1.108030 16 1 0 0.052945 -1.338152 -1.919463 17 6 0 0.376456 0.700241 -1.108107 18 1 0 0.052873 1.338080 -1.919546 19 8 0 1.855436 -2.238071 0.093592 20 8 0 1.855246 2.238215 0.093519 21 8 0 2.067373 0.000075 0.342452 22 6 0 1.466951 -1.139729 -0.210640 23 6 0 1.466874 1.139826 -0.210700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020245 0.8700296 0.6677920 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.1359623688 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.36D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\ReOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000006 0.009581 -0.000016 Ang= 1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678111297 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006678448 0.000689580 0.001641121 2 1 0.001941609 0.000863279 -0.000095695 3 6 -0.006677418 -0.000690075 0.001638819 4 1 0.001941530 -0.000863008 -0.000095391 5 6 0.004515897 -0.001810178 -0.004691423 6 1 -0.001927093 0.001325308 0.000440559 7 6 0.004518181 0.001810802 -0.004692707 8 1 -0.001928690 -0.001324583 0.000442385 9 6 0.001481671 -0.004302652 0.005367512 10 1 0.001655220 0.000382970 -0.001732592 11 1 -0.003137346 -0.000347521 0.000279985 12 6 0.001484616 0.004305880 0.005366816 13 1 -0.003136178 0.000345125 0.000277151 14 1 0.001654438 -0.000382468 -0.001733355 15 6 -0.001446344 -0.003241812 0.000717913 16 1 0.002871816 0.000625645 0.000334229 17 6 -0.001448016 0.003240771 0.000728308 18 1 0.002869528 -0.000626802 0.000333147 19 8 -0.003601061 0.000602691 -0.003109592 20 8 -0.003598402 -0.000608787 -0.003110500 21 8 -0.007025862 0.000002635 -0.001109356 22 6 0.007840037 -0.001606627 0.001399955 23 6 0.007830313 0.001609828 0.001402712 ------------------------------------------------------------------- Cartesian Forces: Max 0.007840037 RMS 0.002974323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005523362 RMS 0.001338919 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03075 0.00106 0.00214 0.00514 0.00923 Eigenvalues --- 0.01415 0.01417 0.01464 0.01646 0.01775 Eigenvalues --- 0.02069 0.02357 0.02937 0.03444 0.03474 Eigenvalues --- 0.03620 0.03864 0.03915 0.04117 0.04347 Eigenvalues --- 0.04693 0.04706 0.05175 0.05346 0.07033 Eigenvalues --- 0.07327 0.07617 0.07885 0.08388 0.09074 Eigenvalues --- 0.10574 0.10900 0.11847 0.11964 0.12754 Eigenvalues --- 0.12895 0.14981 0.17882 0.18302 0.22913 Eigenvalues --- 0.24127 0.26515 0.26799 0.27319 0.27726 Eigenvalues --- 0.28061 0.29036 0.29343 0.29414 0.31232 Eigenvalues --- 0.31850 0.32920 0.32969 0.33389 0.33424 Eigenvalues --- 0.34732 0.34902 0.35275 0.40129 0.41383 Eigenvalues --- 0.44537 0.80621 0.82203 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D9 1 0.55094 0.55088 -0.14843 0.14842 -0.14048 D12 D6 D15 D19 D35 1 0.14047 -0.13572 0.13572 0.13425 -0.13423 RFO step: Lambda0=6.038651249D-05 Lambda=-2.27451869D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01927793 RMS(Int)= 0.00037253 Iteration 2 RMS(Cart)= 0.00042944 RMS(Int)= 0.00013737 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00013737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05906 -0.00141 0.00000 -0.00372 -0.00372 2.05534 R2 2.64688 -0.00119 0.00000 0.00443 0.00453 2.65141 R3 2.63139 0.00250 0.00000 -0.00218 -0.00213 2.62926 R4 2.05906 -0.00141 0.00000 -0.00372 -0.00372 2.05534 R5 2.63137 0.00250 0.00000 -0.00216 -0.00211 2.62926 R6 2.05930 -0.00160 0.00000 -0.00440 -0.00440 2.05489 R7 2.84956 0.00340 0.00000 0.01169 0.01164 2.86120 R8 4.25813 0.00240 0.00000 0.06000 0.06001 4.31814 R9 2.05929 -0.00160 0.00000 -0.00440 -0.00440 2.05489 R10 2.84955 0.00340 0.00000 0.01170 0.01165 2.86120 R11 4.25856 0.00240 0.00000 0.05962 0.05963 4.31819 R12 2.08237 -0.00239 0.00000 -0.00717 -0.00717 2.07519 R13 2.07404 -0.00259 0.00000 -0.00684 -0.00684 2.06720 R14 2.92519 0.00418 0.00000 0.01807 0.01793 2.94312 R15 2.07404 -0.00259 0.00000 -0.00684 -0.00684 2.06720 R16 2.08237 -0.00239 0.00000 -0.00718 -0.00718 2.07519 R17 2.04404 -0.00153 0.00000 -0.00292 -0.00292 2.04112 R18 2.64657 0.00181 0.00000 -0.00503 -0.00499 2.64159 R19 2.79501 -0.00109 0.00000 0.00042 0.00042 2.79543 R20 2.04403 -0.00153 0.00000 -0.00291 -0.00291 2.04112 R21 2.79500 -0.00110 0.00000 0.00044 0.00044 2.79544 R22 2.27540 -0.00250 0.00000 -0.00307 -0.00307 2.27233 R23 2.27541 -0.00250 0.00000 -0.00307 -0.00307 2.27234 R24 2.64937 -0.00011 0.00000 -0.00415 -0.00416 2.64521 R25 2.64940 -0.00011 0.00000 -0.00418 -0.00420 2.64520 A1 2.09431 -0.00026 0.00000 -0.00546 -0.00591 2.08839 A2 2.10190 -0.00026 0.00000 -0.00410 -0.00454 2.09737 A3 2.06862 0.00029 0.00000 0.00109 0.00099 2.06961 A4 2.09430 -0.00026 0.00000 -0.00546 -0.00591 2.08839 A5 2.06862 0.00029 0.00000 0.00108 0.00099 2.06961 A6 2.10191 -0.00026 0.00000 -0.00410 -0.00454 2.09737 A7 2.09738 -0.00026 0.00000 -0.00860 -0.00884 2.08854 A8 2.08851 -0.00028 0.00000 -0.00491 -0.00492 2.08359 A9 1.63485 0.00111 0.00000 0.01632 0.01630 1.65115 A10 2.02467 -0.00013 0.00000 0.00230 0.00211 2.02679 A11 1.70412 0.00015 0.00000 0.01185 0.01193 1.71605 A12 1.73194 0.00038 0.00000 -0.00087 -0.00082 1.73112 A13 2.09739 -0.00026 0.00000 -0.00861 -0.00885 2.08854 A14 2.08851 -0.00028 0.00000 -0.00492 -0.00493 2.08358 A15 1.63481 0.00111 0.00000 0.01637 0.01635 1.65116 A16 2.02470 -0.00013 0.00000 0.00228 0.00209 2.02679 A17 1.70409 0.00015 0.00000 0.01188 0.01196 1.71605 A18 1.73190 0.00038 0.00000 -0.00083 -0.00079 1.73111 A19 1.86440 -0.00015 0.00000 -0.00624 -0.00627 1.85812 A20 1.92835 0.00025 0.00000 0.00510 0.00507 1.93343 A21 1.97373 -0.00082 0.00000 -0.00379 -0.00379 1.96994 A22 1.84394 -0.00064 0.00000 -0.00428 -0.00426 1.83968 A23 1.90959 0.00060 0.00000 -0.00234 -0.00238 1.90721 A24 1.93770 0.00075 0.00000 0.01068 0.01067 1.94837 A25 1.97373 -0.00082 0.00000 -0.00379 -0.00379 1.96994 A26 1.92835 0.00025 0.00000 0.00510 0.00508 1.93343 A27 1.86440 -0.00015 0.00000 -0.00625 -0.00628 1.85812 A28 1.93770 0.00075 0.00000 0.01068 0.01066 1.94837 A29 1.90960 0.00060 0.00000 -0.00234 -0.00239 1.90721 A30 1.84393 -0.00064 0.00000 -0.00427 -0.00424 1.83969 A31 1.56834 0.00067 0.00000 0.01593 0.01589 1.58423 A32 1.87042 -0.00009 0.00000 -0.00286 -0.00286 1.86756 A33 1.73473 0.00051 0.00000 -0.00104 -0.00092 1.73381 A34 2.20147 -0.00041 0.00000 0.00454 0.00456 2.20603 A35 2.09491 -0.00063 0.00000 -0.01215 -0.01206 2.08285 A36 1.87251 0.00045 0.00000 0.00027 0.00002 1.87254 A37 1.87031 -0.00008 0.00000 -0.00276 -0.00276 1.86755 A38 1.56826 0.00066 0.00000 0.01601 0.01597 1.58423 A39 1.73478 0.00051 0.00000 -0.00105 -0.00094 1.73384 A40 2.20152 -0.00041 0.00000 0.00448 0.00451 2.20603 A41 1.87253 0.00045 0.00000 0.00025 0.00000 1.87253 A42 2.09493 -0.00063 0.00000 -0.01216 -0.01207 2.08285 A43 1.89846 0.00244 0.00000 0.00219 0.00139 1.89985 A44 2.29456 -0.00381 0.00000 -0.01766 -0.01740 2.27715 A45 1.88973 -0.00172 0.00000 -0.00341 -0.00393 1.88580 A46 2.09872 0.00552 0.00000 0.02099 0.02124 2.11996 A47 2.29456 -0.00381 0.00000 -0.01766 -0.01741 2.27715 A48 1.88972 -0.00172 0.00000 -0.00340 -0.00392 1.88581 A49 2.09873 0.00552 0.00000 0.02098 0.02124 2.11996 D1 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D2 -2.93790 0.00125 0.00000 0.04695 0.04695 -2.89095 D3 2.93780 -0.00125 0.00000 -0.04687 -0.04687 2.89093 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 -0.00001 D5 -0.01671 -0.00140 0.00000 -0.06245 -0.06232 -0.07903 D6 -2.74234 0.00046 0.00000 -0.03245 -0.03247 -2.77482 D7 1.74664 -0.00060 0.00000 -0.04025 -0.04025 1.70639 D8 -2.95362 -0.00014 0.00000 -0.01519 -0.01502 -2.96865 D9 0.60393 0.00172 0.00000 0.01481 0.01483 0.61875 D10 -1.19028 0.00066 0.00000 0.00701 0.00705 -1.18323 D11 2.95355 0.00014 0.00000 0.01527 0.01510 2.96865 D12 -0.60388 -0.00172 0.00000 -0.01487 -0.01489 -0.61876 D13 1.19025 -0.00066 0.00000 -0.00700 -0.00704 1.18322 D14 0.01660 0.00140 0.00000 0.06257 0.06244 0.07903 D15 2.74236 -0.00046 0.00000 0.03243 0.03245 2.77481 D16 -1.74669 0.00060 0.00000 0.04030 0.04030 -1.70639 D17 1.52849 -0.00113 0.00000 -0.02185 -0.02185 1.50665 D18 -2.75727 -0.00184 0.00000 -0.02777 -0.02778 -2.78504 D19 -0.57321 -0.00128 0.00000 -0.01248 -0.01249 -0.58570 D20 -1.21390 0.00068 0.00000 0.00938 0.00944 -1.20446 D21 0.78352 -0.00003 0.00000 0.00346 0.00351 0.78703 D22 2.96758 0.00053 0.00000 0.01875 0.01880 2.98638 D23 -3.01590 0.00034 0.00000 -0.00440 -0.00442 -3.02032 D24 -1.01847 -0.00037 0.00000 -0.01031 -0.01036 -1.02883 D25 1.16559 0.00019 0.00000 0.00497 0.00493 1.17052 D26 -1.21169 -0.00053 0.00000 -0.01743 -0.01744 -1.22913 D27 1.02331 -0.00073 0.00000 -0.00702 -0.00695 1.01635 D28 2.96918 -0.00007 0.00000 -0.00800 -0.00814 2.96104 D29 0.90213 -0.00056 0.00000 -0.02117 -0.02110 0.88103 D30 3.13712 -0.00076 0.00000 -0.01076 -0.01061 3.12651 D31 -1.20019 -0.00010 0.00000 -0.01174 -0.01180 -1.21199 D32 2.96220 -0.00057 0.00000 -0.01595 -0.01601 2.94619 D33 -1.08599 -0.00077 0.00000 -0.00555 -0.00552 -1.09151 D34 0.85988 -0.00010 0.00000 -0.00652 -0.00671 0.85317 D35 0.57330 0.00128 0.00000 0.01244 0.01244 0.58575 D36 2.75737 0.00184 0.00000 0.02772 0.02773 2.78510 D37 -1.52840 0.00113 0.00000 0.02182 0.02181 -1.50659 D38 -2.96737 -0.00053 0.00000 -0.01892 -0.01897 -2.98634 D39 -0.78330 0.00003 0.00000 -0.00365 -0.00369 -0.78699 D40 1.21411 -0.00068 0.00000 -0.00954 -0.00960 1.20451 D41 -1.16541 -0.00019 0.00000 -0.00510 -0.00506 -1.17047 D42 1.01865 0.00037 0.00000 0.01018 0.01022 1.02888 D43 3.01607 -0.00034 0.00000 0.00429 0.00431 3.02038 D44 -1.02317 0.00074 0.00000 0.00695 0.00688 -1.01629 D45 1.21182 0.00053 0.00000 0.01736 0.01737 1.22919 D46 -2.96905 0.00007 0.00000 0.00793 0.00807 -2.96097 D47 -3.13699 0.00076 0.00000 0.01069 0.01054 -3.12645 D48 -0.90200 0.00056 0.00000 0.02110 0.02103 -0.88097 D49 1.20032 0.00010 0.00000 0.01167 0.01173 1.21205 D50 1.08611 0.00077 0.00000 0.00549 0.00546 1.09157 D51 -2.96208 0.00057 0.00000 0.01589 0.01595 -2.94614 D52 -0.85976 0.00010 0.00000 0.00646 0.00665 -0.85312 D53 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D54 -2.17908 -0.00029 0.00000 -0.01225 -0.01226 -2.19134 D55 2.07568 -0.00030 0.00000 -0.01185 -0.01185 2.06383 D56 -2.07582 0.00030 0.00000 0.01192 0.01192 -2.06390 D57 2.02836 0.00002 0.00000 -0.00037 -0.00039 2.02798 D58 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D59 2.17892 0.00029 0.00000 0.01233 0.01235 2.19127 D60 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D61 -2.02851 -0.00002 0.00000 0.00044 0.00046 -2.02805 D62 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D63 -1.79495 -0.00061 0.00000 -0.02115 -0.02119 -1.81615 D64 1.84935 0.00072 0.00000 -0.00218 -0.00214 1.84721 D65 1.79497 0.00061 0.00000 0.02107 0.02111 1.81609 D66 0.00010 0.00000 0.00000 -0.00012 -0.00012 -0.00002 D67 -2.63878 0.00133 0.00000 0.01885 0.01893 -2.61985 D68 -1.84950 -0.00072 0.00000 0.00228 0.00225 -1.84725 D69 2.63881 -0.00133 0.00000 -0.01891 -0.01899 2.61982 D70 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D71 1.21064 0.00006 0.00000 0.03764 0.03764 1.24829 D72 -1.90996 0.00065 0.00000 0.04187 0.04184 -1.86812 D73 -0.45303 -0.00088 0.00000 0.02219 0.02225 -0.43078 D74 2.70955 -0.00030 0.00000 0.02643 0.02644 2.73599 D75 -3.12832 0.00031 0.00000 0.03419 0.03416 -3.09415 D76 0.03427 0.00089 0.00000 0.03842 0.03836 0.07262 D77 -1.21061 -0.00006 0.00000 -0.03767 -0.03767 -1.24829 D78 1.90997 -0.00064 0.00000 -0.04188 -0.04184 1.86813 D79 3.12845 -0.00031 0.00000 -0.03431 -0.03429 3.09416 D80 -0.03415 -0.00089 0.00000 -0.03852 -0.03846 -0.07261 D81 0.45299 0.00088 0.00000 -0.02214 -0.02219 0.43080 D82 -2.70961 0.00030 0.00000 -0.02635 -0.02636 -2.73597 D83 -0.05613 -0.00155 0.00000 -0.06321 -0.06323 -0.11937 D84 3.10367 -0.00092 0.00000 -0.05903 -0.05898 3.04468 D85 0.05609 0.00155 0.00000 0.06325 0.06327 0.11936 D86 -3.10373 0.00092 0.00000 0.05909 0.05904 -3.04468 Item Value Threshold Converged? Maximum Force 0.005523 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.080430 0.001800 NO RMS Displacement 0.019284 0.001200 NO Predicted change in Energy=-1.183108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.953075 0.767333 0.043837 2 1 0 1.387828 0.229113 -0.713644 3 6 0 1.953001 2.170401 0.043779 4 1 0 1.387702 2.708498 -0.713752 5 6 0 2.903881 0.101814 0.811231 6 1 0 3.027325 -0.973014 0.701906 7 6 0 2.903733 2.836083 0.811125 8 1 0 3.027065 3.910915 0.701713 9 6 0 3.330930 0.690306 2.139292 10 1 0 2.611896 0.327775 2.885941 11 1 0 4.299548 0.287096 2.448898 12 6 0 3.330819 2.247740 2.139241 13 1 0 4.299369 2.651106 2.448855 14 1 0 2.611703 2.610212 2.885838 15 6 0 4.674056 0.770046 -0.469960 16 1 0 4.350650 0.129117 -1.276969 17 6 0 4.674018 2.167913 -0.469992 18 1 0 4.350597 2.808787 -1.277039 19 8 0 6.181820 -0.773890 0.664149 20 8 0 6.181694 3.711978 0.664065 21 8 0 6.358021 1.469055 0.981385 22 6 0 5.783025 0.330482 0.404820 23 6 0 5.782962 2.607572 0.404780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087642 0.000000 3 C 1.403068 2.159100 0.000000 4 H 2.159099 2.479385 1.087642 0.000000 5 C 1.391345 2.154035 2.402542 3.379226 0.000000 6 H 2.148459 2.477265 3.386497 4.271531 1.087403 7 C 2.402542 3.379228 1.391346 2.154038 2.734269 8 H 3.386497 4.271534 2.148460 2.477269 3.812665 9 C 2.509053 3.482469 2.912138 3.998636 1.514081 10 H 2.950391 3.803300 3.450695 4.486009 2.107305 11 H 3.394242 4.299203 3.851976 4.934003 2.159669 12 C 2.912130 3.998628 2.509049 3.482466 2.559470 13 H 3.851987 4.934017 3.394246 4.299207 3.335879 14 H 3.450647 4.485954 2.950360 3.803274 3.268245 15 C 2.769067 3.339354 3.103073 3.823238 2.285061 16 H 2.810732 3.017557 3.414665 3.968561 2.540564 17 C 3.103091 3.823266 2.769097 3.339389 3.007271 18 H 3.414726 3.968644 2.810793 3.017630 3.712352 19 O 4.543395 5.087896 5.190050 6.083519 3.396082 20 O 5.190070 6.083551 4.543463 5.087996 4.878422 21 O 4.557955 5.395683 4.557981 5.395718 3.718788 22 C 3.871648 4.536408 4.264356 5.121037 2.916664 23 C 4.264363 5.121049 3.871697 4.536475 3.838376 6 7 8 9 10 6 H 0.000000 7 C 3.812666 0.000000 8 H 4.883929 1.087403 0.000000 9 C 2.219209 2.559470 3.539956 0.000000 10 H 2.575780 3.268277 4.216883 1.098145 0.000000 11 H 2.501681 3.335856 4.219470 1.093917 1.743798 12 C 3.539957 1.514081 2.219212 1.557434 2.181897 13 H 4.219499 2.159670 2.501675 2.208720 2.904561 14 H 4.216848 2.107305 2.575802 2.181893 2.282437 15 C 2.668942 3.007280 3.735031 2.935736 3.963607 16 H 2.623324 3.712327 4.468675 3.609100 4.515811 17 C 3.735019 2.285087 2.668970 3.285662 4.347498 18 H 4.468701 2.540588 2.623334 4.147168 5.148680 19 O 3.160999 4.878459 5.648123 3.528100 4.346767 20 O 5.648064 3.396152 3.161119 4.408362 5.397501 21 O 4.139486 3.718852 4.139585 3.333239 4.354688 22 C 3.062882 3.838416 4.528019 3.025002 4.026416 23 C 4.527959 2.916727 3.062979 3.563272 4.627018 11 12 13 14 15 11 H 0.000000 12 C 2.208721 0.000000 13 H 2.364010 1.093917 0.000000 14 H 2.904583 1.098144 1.743801 0.000000 15 C 2.982152 3.285696 3.492601 4.347516 0.000000 16 H 3.729565 4.147181 4.499425 5.148663 1.080113 17 C 3.492508 2.935754 2.982198 3.963631 1.397867 18 H 4.499348 3.609112 3.729580 4.515831 2.216409 19 O 2.802493 4.408441 4.296440 5.397572 2.437887 20 O 4.296268 3.528119 2.802511 4.346837 3.494846 21 O 2.790686 3.333307 2.790835 4.354776 2.330398 22 C 2.526032 3.563342 3.429957 4.627083 1.479280 23 C 3.429802 3.025036 2.526101 4.026480 2.317616 16 17 18 19 20 16 H 0.000000 17 C 2.216409 0.000000 18 H 2.679670 1.080114 0.000000 19 O 2.817187 3.494846 4.467345 0.000000 20 O 4.467352 2.437890 2.817189 4.485869 0.000000 21 O 3.305319 2.330399 3.305316 2.272111 2.272111 22 C 2.218256 2.317616 3.320015 1.202467 3.414771 23 C 3.320020 1.479284 2.218259 3.414769 1.202468 21 22 23 21 O 0.000000 22 C 1.399784 0.000000 23 C 1.399781 2.277090 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 -2.329276 -0.701585 -0.700873 2 1 0 -2.865638 -1.239780 -1.479092 3 6 0 -2.329312 0.701482 -0.700911 4 1 0 -2.865697 1.239605 -1.479166 5 6 0 -1.408032 -1.367140 0.101740 6 1 0 -1.280589 -2.441970 -0.002880 7 6 0 -1.408107 1.367129 0.101672 8 1 0 -1.280718 2.441959 -0.003006 9 6 0 -1.031236 -0.778679 1.444937 10 1 0 -1.777861 -1.141202 2.163999 11 1 0 -0.074962 -1.181918 1.790759 12 6 0 -1.031306 0.778755 1.444906 13 1 0 -0.075080 1.182092 1.790747 14 1 0 -1.777992 1.141234 2.163925 15 6 0 0.409109 -0.698935 -1.111935 16 1 0 0.116278 -1.339844 -1.930550 17 6 0 0.409108 0.698932 -1.111945 18 1 0 0.116295 1.339827 -1.930579 19 8 0 1.873098 -2.242927 0.078073 20 8 0 1.873088 2.242942 0.078056 21 8 0 2.037296 0.000009 0.401750 22 6 0 1.484370 -1.138540 -0.196058 23 6 0 1.484366 1.138549 -0.196065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961507 0.8599449 0.6619080 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6593507684 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\ReOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000013 0.004561 0.000022 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679296897 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000593263 0.000169769 0.000095500 2 1 -0.000032708 -0.000015003 -0.000022611 3 6 -0.000591166 -0.000168935 0.000095385 4 1 -0.000032751 0.000015141 -0.000022501 5 6 0.000500397 0.000072252 -0.000270994 6 1 -0.000089142 -0.000045956 0.000060301 7 6 0.000499346 -0.000073191 -0.000271548 8 1 -0.000089098 0.000045889 0.000060447 9 6 0.000103669 -0.000472258 0.000418827 10 1 0.000052471 0.000087736 -0.000069871 11 1 -0.000280635 0.000005915 -0.000013680 12 6 0.000103973 0.000471889 0.000418035 13 1 -0.000280079 -0.000005822 -0.000013974 14 1 0.000052390 -0.000087019 -0.000069549 15 6 -0.000133608 -0.000581006 -0.000050184 16 1 0.000379741 0.000056594 -0.000105709 17 6 -0.000132882 0.000581035 -0.000049394 18 1 0.000378792 -0.000056628 -0.000104848 19 8 -0.000102731 0.000394961 -0.000266097 20 8 -0.000103200 -0.000396624 -0.000266312 21 8 0.000156790 -0.000000903 0.000167302 22 6 0.000118049 -0.000558094 0.000141147 23 6 0.000115646 0.000560257 0.000140329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593263 RMS 0.000261658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456525 RMS 0.000127584 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03038 0.00106 0.00214 0.00514 0.00999 Eigenvalues --- 0.01415 0.01463 0.01470 0.01701 0.01774 Eigenvalues --- 0.02069 0.02357 0.02891 0.03431 0.03474 Eigenvalues --- 0.03620 0.03894 0.03914 0.04115 0.04349 Eigenvalues --- 0.04685 0.04705 0.05173 0.05343 0.06884 Eigenvalues --- 0.07324 0.07616 0.07860 0.08387 0.09064 Eigenvalues --- 0.10574 0.10892 0.11823 0.11917 0.12748 Eigenvalues --- 0.12885 0.14977 0.17878 0.18301 0.22880 Eigenvalues --- 0.24105 0.26509 0.26799 0.27300 0.27726 Eigenvalues --- 0.28042 0.29028 0.29323 0.29413 0.31243 Eigenvalues --- 0.31851 0.32912 0.32969 0.33391 0.33424 Eigenvalues --- 0.34704 0.34901 0.35202 0.40125 0.41370 Eigenvalues --- 0.44502 0.80617 0.82174 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D9 1 0.55347 0.55343 0.14839 -0.14839 -0.13956 D12 D19 D35 D6 D15 1 0.13956 0.13315 -0.13313 -0.13109 0.13109 RFO step: Lambda0=8.755745420D-07 Lambda=-2.62096221D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00303434 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05534 0.00004 0.00000 0.00014 0.00014 2.05548 R2 2.65141 -0.00008 0.00000 0.00075 0.00075 2.65216 R3 2.62926 0.00042 0.00000 -0.00003 -0.00003 2.62923 R4 2.05534 0.00004 0.00000 0.00014 0.00014 2.05548 R5 2.62926 0.00042 0.00000 -0.00004 -0.00004 2.62923 R6 2.05489 0.00003 0.00000 0.00014 0.00014 2.05503 R7 2.86120 0.00022 0.00000 0.00083 0.00083 2.86202 R8 4.31814 0.00037 0.00000 0.00959 0.00959 4.32773 R9 2.05489 0.00003 0.00000 0.00014 0.00014 2.05503 R10 2.86120 0.00022 0.00000 0.00082 0.00082 2.86202 R11 4.31819 0.00037 0.00000 0.00962 0.00962 4.32781 R12 2.07519 -0.00011 0.00000 -0.00039 -0.00039 2.07480 R13 2.06720 -0.00025 0.00000 -0.00080 -0.00080 2.06640 R14 2.94312 0.00028 0.00000 0.00175 0.00175 2.94488 R15 2.06720 -0.00025 0.00000 -0.00080 -0.00080 2.06640 R16 2.07519 -0.00011 0.00000 -0.00039 -0.00039 2.07480 R17 2.04112 -0.00007 0.00000 0.00000 0.00000 2.04112 R18 2.64159 0.00045 0.00000 -0.00001 -0.00001 2.64158 R19 2.79543 0.00002 0.00000 0.00031 0.00031 2.79574 R20 2.04112 -0.00007 0.00000 0.00000 0.00000 2.04112 R21 2.79544 0.00002 0.00000 0.00029 0.00029 2.79573 R22 2.27233 -0.00045 0.00000 -0.00064 -0.00064 2.27169 R23 2.27234 -0.00046 0.00000 -0.00064 -0.00064 2.27169 R24 2.64521 0.00026 0.00000 0.00085 0.00085 2.64606 R25 2.64520 0.00026 0.00000 0.00086 0.00086 2.64606 A1 2.08839 -0.00002 0.00000 -0.00024 -0.00024 2.08816 A2 2.09737 0.00002 0.00000 0.00009 0.00009 2.09745 A3 2.06961 -0.00001 0.00000 -0.00003 -0.00003 2.06958 A4 2.08839 -0.00002 0.00000 -0.00024 -0.00024 2.08815 A5 2.06961 -0.00001 0.00000 -0.00003 -0.00003 2.06959 A6 2.09737 0.00002 0.00000 0.00008 0.00008 2.09745 A7 2.08854 0.00000 0.00000 -0.00044 -0.00045 2.08809 A8 2.08359 -0.00006 0.00000 -0.00078 -0.00078 2.08281 A9 1.65115 0.00020 0.00000 0.00273 0.00273 1.65388 A10 2.02679 -0.00003 0.00000 -0.00019 -0.00019 2.02660 A11 1.71605 -0.00001 0.00000 0.00076 0.00076 1.71681 A12 1.73112 0.00002 0.00000 -0.00028 -0.00028 1.73084 A13 2.08854 0.00000 0.00000 -0.00044 -0.00045 2.08810 A14 2.08358 -0.00006 0.00000 -0.00076 -0.00076 2.08282 A15 1.65116 0.00020 0.00000 0.00271 0.00271 1.65387 A16 2.02679 -0.00003 0.00000 -0.00019 -0.00019 2.02660 A17 1.71605 -0.00001 0.00000 0.00076 0.00076 1.71681 A18 1.73111 0.00002 0.00000 -0.00029 -0.00029 1.73082 A19 1.85812 0.00002 0.00000 -0.00045 -0.00045 1.85767 A20 1.93343 0.00000 0.00000 0.00067 0.00067 1.93409 A21 1.96994 -0.00004 0.00000 -0.00034 -0.00034 1.96960 A22 1.83968 -0.00002 0.00000 0.00017 0.00017 1.83985 A23 1.90721 -0.00001 0.00000 -0.00099 -0.00099 1.90622 A24 1.94837 0.00004 0.00000 0.00087 0.00087 1.94924 A25 1.96994 -0.00004 0.00000 -0.00034 -0.00034 1.96960 A26 1.93343 0.00000 0.00000 0.00067 0.00067 1.93409 A27 1.85812 0.00002 0.00000 -0.00045 -0.00045 1.85767 A28 1.94837 0.00004 0.00000 0.00088 0.00088 1.94924 A29 1.90721 -0.00001 0.00000 -0.00099 -0.00099 1.90622 A30 1.83969 -0.00002 0.00000 0.00016 0.00017 1.83985 A31 1.58423 0.00014 0.00000 0.00350 0.00350 1.58773 A32 1.86756 -0.00005 0.00000 -0.00061 -0.00060 1.86696 A33 1.73381 0.00007 0.00000 -0.00076 -0.00076 1.73305 A34 2.20603 -0.00003 0.00000 0.00007 0.00007 2.20610 A35 2.08285 -0.00005 0.00000 -0.00146 -0.00147 2.08139 A36 1.87254 0.00000 0.00000 0.00003 0.00003 1.87257 A37 1.86755 -0.00005 0.00000 -0.00061 -0.00061 1.86694 A38 1.58423 0.00014 0.00000 0.00348 0.00348 1.58772 A39 1.73384 0.00007 0.00000 -0.00079 -0.00079 1.73305 A40 2.20603 -0.00003 0.00000 0.00008 0.00008 2.20610 A41 1.87253 0.00000 0.00000 0.00004 0.00004 1.87257 A42 2.08285 -0.00005 0.00000 -0.00146 -0.00146 2.08140 A43 1.89985 0.00001 0.00000 -0.00067 -0.00067 1.89919 A44 2.27715 -0.00009 0.00000 -0.00049 -0.00049 2.27666 A45 1.88580 0.00000 0.00000 0.00006 0.00006 1.88586 A46 2.11996 0.00009 0.00000 0.00052 0.00052 2.12048 A47 2.27715 -0.00009 0.00000 -0.00048 -0.00049 2.27666 A48 1.88581 0.00000 0.00000 0.00006 0.00005 1.88586 A49 2.11996 0.00009 0.00000 0.00052 0.00051 2.12048 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.89095 0.00005 0.00000 0.00080 0.00080 -2.89014 D3 2.89093 -0.00005 0.00000 -0.00079 -0.00079 2.89014 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.07903 -0.00009 0.00000 -0.00232 -0.00232 -0.08135 D6 -2.77482 0.00015 0.00000 0.00125 0.00125 -2.77357 D7 1.70639 0.00002 0.00000 0.00011 0.00011 1.70650 D8 -2.96865 -0.00004 0.00000 -0.00147 -0.00147 -2.97012 D9 0.61875 0.00020 0.00000 0.00210 0.00210 0.62086 D10 -1.18323 0.00007 0.00000 0.00096 0.00097 -1.18226 D11 2.96865 0.00004 0.00000 0.00146 0.00145 2.97010 D12 -0.61876 -0.00020 0.00000 -0.00208 -0.00208 -0.62084 D13 1.18322 -0.00007 0.00000 -0.00096 -0.00097 1.18225 D14 0.07903 0.00009 0.00000 0.00230 0.00230 0.08134 D15 2.77481 -0.00015 0.00000 -0.00123 -0.00123 2.77358 D16 -1.70639 -0.00002 0.00000 -0.00012 -0.00012 -1.70651 D17 1.50665 -0.00019 0.00000 -0.00362 -0.00362 1.50302 D18 -2.78504 -0.00021 0.00000 -0.00334 -0.00334 -2.78838 D19 -0.58570 -0.00018 0.00000 -0.00191 -0.00191 -0.58760 D20 -1.20446 0.00003 0.00000 -0.00011 -0.00011 -1.20457 D21 0.78703 0.00001 0.00000 0.00017 0.00017 0.78720 D22 2.98638 0.00004 0.00000 0.00160 0.00160 2.98799 D23 -3.02032 0.00004 0.00000 -0.00078 -0.00078 -3.02111 D24 -1.02883 0.00003 0.00000 -0.00050 -0.00050 -1.02933 D25 1.17052 0.00006 0.00000 0.00093 0.00093 1.17145 D26 -1.22913 -0.00007 0.00000 -0.00227 -0.00227 -1.23140 D27 1.01635 -0.00006 0.00000 -0.00094 -0.00094 1.01541 D28 2.96104 -0.00005 0.00000 -0.00138 -0.00138 2.95965 D29 0.88103 -0.00002 0.00000 -0.00199 -0.00199 0.87904 D30 3.12651 -0.00001 0.00000 -0.00066 -0.00066 3.12585 D31 -1.21199 -0.00001 0.00000 -0.00110 -0.00110 -1.21310 D32 2.94619 -0.00005 0.00000 -0.00206 -0.00206 2.94413 D33 -1.09151 -0.00005 0.00000 -0.00073 -0.00073 -1.09224 D34 0.85317 -0.00004 0.00000 -0.00117 -0.00117 0.85200 D35 0.58575 0.00018 0.00000 0.00182 0.00182 0.58757 D36 2.78510 0.00021 0.00000 0.00325 0.00325 2.78835 D37 -1.50659 0.00019 0.00000 0.00353 0.00353 -1.50306 D38 -2.98634 -0.00004 0.00000 -0.00165 -0.00165 -2.98799 D39 -0.78699 -0.00001 0.00000 -0.00022 -0.00022 -0.78721 D40 1.20451 -0.00003 0.00000 0.00006 0.00006 1.20457 D41 -1.17047 -0.00006 0.00000 -0.00100 -0.00099 -1.17147 D42 1.02888 -0.00003 0.00000 0.00044 0.00044 1.02932 D43 3.02038 -0.00004 0.00000 0.00072 0.00072 3.02109 D44 -1.01629 0.00006 0.00000 0.00088 0.00088 -1.01541 D45 1.22919 0.00007 0.00000 0.00221 0.00221 1.23140 D46 -2.96097 0.00005 0.00000 0.00132 0.00132 -2.95965 D47 -3.12645 0.00001 0.00000 0.00060 0.00060 -3.12585 D48 -0.88097 0.00002 0.00000 0.00193 0.00193 -0.87904 D49 1.21205 0.00000 0.00000 0.00105 0.00105 1.21310 D50 1.09157 0.00005 0.00000 0.00068 0.00068 1.09225 D51 -2.94614 0.00005 0.00000 0.00201 0.00201 -2.94413 D52 -0.85312 0.00004 0.00000 0.00112 0.00112 -0.85199 D53 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D54 -2.19134 -0.00001 0.00000 -0.00127 -0.00127 -2.19261 D55 2.06383 0.00000 0.00000 -0.00138 -0.00138 2.06245 D56 -2.06390 0.00000 0.00000 0.00150 0.00150 -2.06241 D57 2.02798 -0.00001 0.00000 0.00017 0.00017 2.02815 D58 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D59 2.19127 0.00001 0.00000 0.00138 0.00138 2.19265 D60 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D61 -2.02805 0.00001 0.00000 -0.00005 -0.00005 -2.02810 D62 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D63 -1.81615 -0.00013 0.00000 -0.00416 -0.00416 -1.82031 D64 1.84721 0.00006 0.00000 -0.00108 -0.00108 1.84613 D65 1.81609 0.00013 0.00000 0.00425 0.00425 1.82033 D66 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D67 -2.61985 0.00019 0.00000 0.00313 0.00313 -2.61672 D68 -1.84725 -0.00006 0.00000 0.00112 0.00112 -1.84613 D69 2.61982 -0.00019 0.00000 -0.00308 -0.00308 2.61675 D70 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.24829 0.00013 0.00000 0.00721 0.00721 1.25550 D72 -1.86812 0.00004 0.00000 0.00307 0.00307 -1.86506 D73 -0.43078 -0.00006 0.00000 0.00389 0.00389 -0.42689 D74 2.73599 -0.00015 0.00000 -0.00025 -0.00025 2.73574 D75 -3.09415 0.00011 0.00000 0.00626 0.00626 -3.08789 D76 0.07262 0.00001 0.00000 0.00212 0.00212 0.07474 D77 -1.24829 -0.00013 0.00000 -0.00722 -0.00722 -1.25551 D78 1.86813 -0.00003 0.00000 -0.00308 -0.00308 1.86505 D79 3.09416 -0.00011 0.00000 -0.00626 -0.00626 3.08790 D80 -0.07261 -0.00001 0.00000 -0.00212 -0.00212 -0.07473 D81 0.43080 0.00006 0.00000 -0.00394 -0.00394 0.42686 D82 -2.73597 0.00015 0.00000 0.00020 0.00020 -2.73577 D83 -0.11937 -0.00002 0.00000 -0.00343 -0.00343 -0.12280 D84 3.04468 -0.00010 0.00000 -0.00711 -0.00711 3.03757 D85 0.11936 0.00002 0.00000 0.00344 0.00343 0.12280 D86 -3.04468 0.00010 0.00000 0.00711 0.00711 -3.03757 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.014048 0.001800 NO RMS Displacement 0.003035 0.001200 NO Predicted change in Energy=-1.267744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.949754 0.767143 0.046166 2 1 0 1.383219 0.229124 -0.710600 3 6 0 1.949686 2.170605 0.046124 4 1 0 1.383099 2.708522 -0.710675 5 6 0 2.902360 0.101656 0.811323 6 1 0 3.024278 -0.973457 0.702369 7 6 0 2.902220 2.836234 0.811243 8 1 0 3.024042 3.911350 0.702215 9 6 0 3.329880 0.689826 2.139874 10 1 0 2.609798 0.328412 2.885747 11 1 0 4.297428 0.285856 2.450340 12 6 0 3.329816 2.248187 2.139823 13 1 0 4.297336 2.652259 2.450243 14 1 0 2.609721 2.609589 2.885690 15 6 0 4.677573 0.770040 -0.471881 16 1 0 4.358084 0.129035 -1.280389 17 6 0 4.677524 2.167902 -0.471937 18 1 0 4.357967 2.808826 -1.280482 19 8 0 6.186598 -0.773619 0.660011 20 8 0 6.186426 3.711763 0.659842 21 8 0 6.357654 1.469090 0.984799 22 6 0 5.785173 0.330406 0.404870 23 6 0 5.785084 2.607689 0.404781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087713 0.000000 3 C 1.403462 2.159366 0.000000 4 H 2.159366 2.479398 1.087713 0.000000 5 C 1.391329 2.154132 2.402846 3.379406 0.000000 6 H 2.148230 2.477046 3.386818 4.271667 1.087476 7 C 2.402846 3.379406 1.391327 2.154130 2.734578 8 H 3.386818 4.271666 2.148230 2.477044 3.813198 9 C 2.508852 3.482375 2.912290 3.998840 1.514518 10 H 2.948112 3.801061 3.448606 4.483745 2.107190 11 H 3.394593 4.299695 3.852847 4.935043 2.160214 12 C 2.912295 3.998845 2.508856 3.482378 2.560318 13 H 3.852842 4.935037 3.394590 4.299692 3.337304 14 H 3.448632 4.483773 2.948134 3.801084 3.267777 15 C 2.776576 3.346990 3.109868 3.829921 2.290138 16 H 2.822584 3.030594 3.424621 3.978551 2.548556 17 C 3.109869 3.829917 2.776598 3.347014 3.011202 18 H 3.424610 3.978536 2.822593 3.030608 3.717957 19 O 4.549901 5.094754 5.195839 6.089146 3.402238 20 O 5.195842 6.089144 4.549921 5.094778 4.882715 21 O 4.561068 5.399712 4.561077 5.399725 3.720084 22 C 3.876834 4.542216 4.269191 5.126221 2.920298 23 C 4.269188 5.126213 3.876849 4.542234 3.841299 6 7 8 9 10 6 H 0.000000 7 C 3.813200 0.000000 8 H 4.884808 1.087476 0.000000 9 C 2.219532 2.560316 3.540991 0.000000 10 H 2.575616 3.267759 4.216261 1.097937 0.000000 11 H 2.502436 3.337315 4.221571 1.093494 1.743412 12 C 3.540991 1.514517 2.219533 1.558361 2.181826 13 H 4.221559 2.160212 2.502437 2.209852 2.904774 14 H 4.216274 2.107191 2.575618 2.181825 2.281177 15 C 2.674329 3.011219 3.739050 2.940064 3.967921 16 H 2.631702 3.717982 4.473958 3.615229 4.522493 17 C 3.739032 2.290180 2.674368 3.289743 4.351236 18 H 4.473935 2.548581 2.631730 4.152825 5.154223 19 O 3.168912 4.882730 5.652653 3.534473 4.354523 20 O 5.652635 3.402276 3.168959 4.413893 5.403146 21 O 4.142126 3.720111 4.142156 3.332996 4.354443 22 C 3.067753 3.841319 4.531603 3.027851 4.029611 23 C 4.531580 2.920334 3.067793 3.566058 4.629550 11 12 13 14 15 11 H 0.000000 12 C 2.209850 0.000000 13 H 2.366404 1.093494 0.000000 14 H 2.904758 1.097937 1.743410 0.000000 15 C 2.986357 3.289737 3.496590 4.351234 0.000000 16 H 3.734516 4.152829 4.504217 5.154235 1.080114 17 C 3.496609 2.940077 2.986349 3.967941 1.397862 18 H 4.504229 3.615231 3.734501 4.522505 2.216445 19 O 2.810112 4.413883 4.302428 5.403128 2.437462 20 O 4.302446 3.534490 2.810115 4.354539 3.494448 21 O 2.791485 3.332998 2.791474 4.354438 2.330936 22 C 2.529688 3.566052 3.433397 4.629540 1.479442 23 C 3.433416 3.027863 2.529683 4.029621 2.317773 16 17 18 19 20 16 H 0.000000 17 C 2.216442 0.000000 18 H 2.679791 1.080113 0.000000 19 O 2.814853 3.494447 4.465794 0.000000 20 O 4.465789 2.437461 2.814855 4.485382 0.000000 21 O 3.305315 2.330934 3.305319 2.272552 2.272553 22 C 2.217483 2.317772 3.319622 1.202128 3.414614 23 C 3.319616 1.479438 2.217482 3.414616 1.202128 21 22 23 21 O 0.000000 22 C 1.400233 0.000000 23 C 1.400237 2.277283 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 -2.332417 -0.701734 -0.701601 2 1 0 -2.869053 -1.239702 -1.479889 3 6 0 -2.332428 0.701728 -0.701594 4 1 0 -2.869073 1.239696 -1.479876 5 6 0 -1.410378 -1.367287 0.100071 6 1 0 -1.284349 -2.442401 -0.004089 7 6 0 -1.410407 1.367291 0.100088 8 1 0 -1.284386 2.442406 -0.004070 9 6 0 -1.034930 -0.779182 1.444295 10 1 0 -1.783544 -1.140593 2.161528 11 1 0 -0.080231 -1.183203 1.792214 12 6 0 -1.034931 0.779179 1.444300 13 1 0 -0.080226 1.183201 1.792202 14 1 0 -1.783529 1.140584 2.161553 15 6 0 0.413517 -0.698929 -1.112957 16 1 0 0.125752 -1.339893 -1.933324 17 6 0 0.413526 0.698933 -1.112962 18 1 0 0.125745 1.339898 -1.933321 19 8 0 1.877228 -2.242691 0.076822 20 8 0 1.877239 2.242691 0.076814 21 8 0 2.035586 0.000000 0.408113 22 6 0 1.486094 -1.138640 -0.193727 23 6 0 1.486098 1.138643 -0.193734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958426 0.8577788 0.6606974 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1959100348 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\ReOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000538 0.000005 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310676 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066300 0.000033987 -0.000029361 2 1 -0.000007043 0.000000259 0.000014856 3 6 -0.000066496 -0.000033776 -0.000029443 4 1 -0.000007069 -0.000000259 0.000014939 5 6 0.000022342 -0.000014066 0.000016842 6 1 0.000007551 0.000008792 0.000007191 7 6 0.000022960 0.000013868 0.000016557 8 1 0.000007444 -0.000008767 0.000007292 9 6 -0.000038222 -0.000012634 0.000009142 10 1 0.000000696 0.000007246 0.000002774 11 1 0.000016132 -0.000006529 0.000003993 12 6 -0.000038590 0.000012654 0.000009391 13 1 0.000016219 0.000006526 0.000003943 14 1 0.000000600 -0.000007203 0.000002650 15 6 0.000002476 -0.000051944 0.000023702 16 1 0.000052709 0.000021257 -0.000025707 17 6 0.000001495 0.000051600 0.000023767 18 1 0.000052823 -0.000021165 -0.000026015 19 8 -0.000016764 -0.000003060 0.000035112 20 8 -0.000016640 0.000003408 0.000035142 21 8 -0.000003072 0.000000131 -0.000000752 22 6 0.000028335 0.000060264 -0.000058314 23 6 0.000028411 -0.000060591 -0.000057702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066496 RMS 0.000027698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068239 RMS 0.000015376 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03072 0.00106 0.00214 0.00514 0.01162 Eigenvalues --- 0.01415 0.01463 0.01493 0.01749 0.01774 Eigenvalues --- 0.02052 0.02357 0.02825 0.03389 0.03474 Eigenvalues --- 0.03619 0.03914 0.03914 0.04115 0.04346 Eigenvalues --- 0.04611 0.04704 0.05173 0.05331 0.06646 Eigenvalues --- 0.07324 0.07616 0.07845 0.08386 0.09051 Eigenvalues --- 0.10573 0.10892 0.11822 0.11916 0.12742 Eigenvalues --- 0.12885 0.14977 0.17877 0.18298 0.22872 Eigenvalues --- 0.24103 0.26501 0.26799 0.27309 0.27726 Eigenvalues --- 0.28054 0.29028 0.29335 0.29413 0.31237 Eigenvalues --- 0.31848 0.32910 0.32969 0.33390 0.33424 Eigenvalues --- 0.34711 0.34901 0.35212 0.40125 0.41309 Eigenvalues --- 0.44505 0.80617 0.82192 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 D9 1 0.55752 0.55745 -0.14615 0.14614 -0.13828 D12 D19 D35 D6 D15 1 0.13827 0.13188 -0.13186 -0.12973 0.12972 RFO step: Lambda0=7.561312212D-09 Lambda=-5.14361012D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038670 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R2 2.65216 -0.00002 0.00000 -0.00001 -0.00001 2.65215 R3 2.62923 0.00007 0.00000 0.00012 0.00012 2.62935 R4 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R5 2.62923 0.00007 0.00000 0.00012 0.00012 2.62935 R6 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R7 2.86202 0.00000 0.00000 0.00002 0.00002 2.86204 R8 4.32773 0.00007 0.00000 0.00085 0.00085 4.32858 R9 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R10 2.86202 0.00000 0.00000 0.00002 0.00002 2.86204 R11 4.32781 0.00007 0.00000 0.00072 0.00072 4.32853 R12 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07478 R13 2.06640 0.00002 0.00000 0.00007 0.00007 2.06647 R14 2.94488 -0.00001 0.00000 0.00006 0.00006 2.94493 R15 2.06640 0.00002 0.00000 0.00007 0.00007 2.06647 R16 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07478 R17 2.04112 -0.00001 0.00000 0.00001 0.00001 2.04113 R18 2.64158 0.00001 0.00000 0.00005 0.00005 2.64162 R19 2.79574 -0.00002 0.00000 -0.00004 -0.00004 2.79570 R20 2.04112 -0.00001 0.00000 0.00002 0.00002 2.04113 R21 2.79573 -0.00002 0.00000 -0.00003 -0.00003 2.79570 R22 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 R23 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 R24 2.64606 -0.00002 0.00000 -0.00012 -0.00012 2.64594 R25 2.64606 -0.00002 0.00000 -0.00013 -0.00013 2.64594 A1 2.08816 0.00000 0.00000 0.00007 0.00007 2.08822 A2 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A3 2.06958 -0.00001 0.00000 -0.00003 -0.00003 2.06955 A4 2.08815 0.00000 0.00000 0.00007 0.00007 2.08822 A5 2.06959 -0.00001 0.00000 -0.00004 -0.00004 2.06955 A6 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A7 2.08809 0.00000 0.00000 0.00004 0.00004 2.08814 A8 2.08281 0.00000 0.00000 -0.00010 -0.00010 2.08271 A9 1.65388 0.00003 0.00000 0.00038 0.00038 1.65426 A10 2.02660 -0.00001 0.00000 -0.00006 -0.00006 2.02654 A11 1.71681 -0.00001 0.00000 -0.00005 -0.00005 1.71676 A12 1.73084 -0.00001 0.00000 -0.00008 -0.00008 1.73076 A13 2.08810 0.00000 0.00000 0.00004 0.00004 2.08814 A14 2.08282 0.00000 0.00000 -0.00011 -0.00011 2.08271 A15 1.65387 0.00003 0.00000 0.00040 0.00040 1.65427 A16 2.02660 -0.00001 0.00000 -0.00006 -0.00006 2.02653 A17 1.71681 -0.00001 0.00000 -0.00005 -0.00005 1.71676 A18 1.73082 -0.00001 0.00000 -0.00006 -0.00006 1.73077 A19 1.85767 0.00001 0.00000 0.00004 0.00004 1.85771 A20 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A21 1.96960 0.00000 0.00000 -0.00002 -0.00002 1.96957 A22 1.83985 0.00000 0.00000 0.00001 0.00001 1.83987 A23 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A24 1.94924 0.00000 0.00000 0.00003 0.00003 1.94927 A25 1.96960 0.00000 0.00000 -0.00002 -0.00002 1.96957 A26 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A27 1.85767 0.00001 0.00000 0.00004 0.00004 1.85771 A28 1.94924 0.00000 0.00000 0.00003 0.00003 1.94927 A29 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A30 1.83985 0.00000 0.00000 0.00002 0.00002 1.83987 A31 1.58773 0.00002 0.00000 0.00073 0.00073 1.58846 A32 1.86696 0.00000 0.00000 -0.00008 -0.00008 1.86688 A33 1.73305 0.00000 0.00000 -0.00001 -0.00001 1.73304 A34 2.20610 0.00000 0.00000 -0.00020 -0.00020 2.20590 A35 2.08139 0.00000 0.00000 -0.00012 -0.00012 2.08127 A36 1.87257 -0.00001 0.00000 -0.00005 -0.00005 1.87252 A37 1.86694 0.00000 0.00000 -0.00005 -0.00005 1.86688 A38 1.58772 0.00002 0.00000 0.00077 0.00077 1.58848 A39 1.73305 0.00000 0.00000 -0.00001 -0.00001 1.73304 A40 2.20610 0.00000 0.00000 -0.00021 -0.00021 2.20589 A41 1.87257 -0.00001 0.00000 -0.00006 -0.00006 1.87251 A42 2.08140 0.00000 0.00000 -0.00013 -0.00013 2.08127 A43 1.89919 -0.00001 0.00000 -0.00005 -0.00005 1.89914 A44 2.27666 0.00000 0.00000 -0.00005 -0.00005 2.27661 A45 1.88586 0.00001 0.00000 0.00008 0.00008 1.88594 A46 2.12048 -0.00001 0.00000 -0.00004 -0.00004 2.12044 A47 2.27666 0.00000 0.00000 -0.00006 -0.00006 2.27661 A48 1.88586 0.00001 0.00000 0.00008 0.00008 1.88594 A49 2.12048 -0.00001 0.00000 -0.00004 -0.00004 2.12044 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.89014 0.00000 0.00000 -0.00029 -0.00029 -2.89043 D3 2.89014 0.00000 0.00000 0.00031 0.00031 2.89044 D4 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D5 -0.08135 0.00000 0.00000 0.00029 0.00029 -0.08106 D6 -2.77357 0.00002 0.00000 0.00058 0.00058 -2.77299 D7 1.70650 0.00001 0.00000 0.00047 0.00047 1.70697 D8 -2.97012 0.00000 0.00000 -0.00002 -0.00002 -2.97014 D9 0.62086 0.00002 0.00000 0.00027 0.00027 0.62113 D10 -1.18226 0.00001 0.00000 0.00016 0.00016 -1.18210 D11 2.97010 0.00000 0.00000 0.00005 0.00005 2.97015 D12 -0.62084 -0.00002 0.00000 -0.00030 -0.00030 -0.62114 D13 1.18225 -0.00001 0.00000 -0.00015 -0.00015 1.18210 D14 0.08134 0.00000 0.00000 -0.00025 -0.00025 0.08108 D15 2.77358 -0.00002 0.00000 -0.00060 -0.00060 2.77298 D16 -1.70651 -0.00001 0.00000 -0.00045 -0.00045 -1.70696 D17 1.50302 -0.00002 0.00000 -0.00032 -0.00032 1.50270 D18 -2.78838 -0.00002 0.00000 -0.00028 -0.00028 -2.78867 D19 -0.58760 -0.00002 0.00000 -0.00026 -0.00026 -0.58786 D20 -1.20457 0.00000 0.00000 -0.00007 -0.00007 -1.20464 D21 0.78720 0.00000 0.00000 -0.00003 -0.00003 0.78718 D22 2.98799 0.00000 0.00000 0.00000 0.00000 2.98798 D23 -3.02111 0.00001 0.00000 0.00005 0.00005 -3.02105 D24 -1.02933 0.00002 0.00000 0.00009 0.00009 -1.02924 D25 1.17145 0.00001 0.00000 0.00012 0.00012 1.17157 D26 -1.23140 0.00000 0.00000 -0.00017 -0.00017 -1.23157 D27 1.01541 0.00000 0.00000 -0.00012 -0.00012 1.01530 D28 2.95965 -0.00001 0.00000 -0.00020 -0.00020 2.95945 D29 0.87904 0.00001 0.00000 -0.00005 -0.00005 0.87899 D30 3.12585 0.00001 0.00000 0.00000 0.00000 3.12585 D31 -1.21310 0.00000 0.00000 -0.00008 -0.00008 -1.21317 D32 2.94413 -0.00001 0.00000 -0.00015 -0.00015 2.94398 D33 -1.09224 0.00000 0.00000 -0.00009 -0.00009 -1.09233 D34 0.85200 -0.00001 0.00000 -0.00017 -0.00017 0.85182 D35 0.58757 0.00002 0.00000 0.00028 0.00028 0.58785 D36 2.78835 0.00002 0.00000 0.00030 0.00030 2.78865 D37 -1.50306 0.00002 0.00000 0.00035 0.00035 -1.50271 D38 -2.98799 0.00000 0.00000 -0.00002 -0.00002 -2.98801 D39 -0.78721 0.00000 0.00000 0.00000 0.00000 -0.78721 D40 1.20457 0.00000 0.00000 0.00004 0.00004 1.20461 D41 -1.17147 -0.00001 0.00000 -0.00013 -0.00013 -1.17159 D42 1.02932 -0.00002 0.00000 -0.00010 -0.00010 1.02921 D43 3.02109 -0.00001 0.00000 -0.00006 -0.00006 3.02103 D44 -1.01541 0.00000 0.00000 0.00009 0.00009 -1.01532 D45 1.23140 0.00000 0.00000 0.00016 0.00016 1.23156 D46 -2.95965 0.00001 0.00000 0.00018 0.00018 -2.95947 D47 -3.12585 -0.00001 0.00000 -0.00003 -0.00003 -3.12587 D48 -0.87904 -0.00001 0.00000 0.00004 0.00004 -0.87900 D49 1.21310 0.00000 0.00000 0.00006 0.00006 1.21316 D50 1.09225 0.00000 0.00000 0.00007 0.00007 1.09231 D51 -2.94413 0.00001 0.00000 0.00013 0.00013 -2.94400 D52 -0.85199 0.00001 0.00000 0.00015 0.00015 -0.85184 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -2.19261 0.00000 0.00000 -0.00002 -0.00002 -2.19264 D55 2.06245 0.00001 0.00000 -0.00002 -0.00002 2.06243 D56 -2.06241 -0.00001 0.00000 0.00000 0.00000 -2.06241 D57 2.02815 0.00000 0.00000 -0.00001 -0.00001 2.02813 D58 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 D60 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D61 -2.02810 0.00000 0.00000 -0.00001 -0.00001 -2.02811 D62 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D63 -1.82031 -0.00002 0.00000 -0.00086 -0.00086 -1.82117 D64 1.84613 0.00000 0.00000 -0.00005 -0.00005 1.84608 D65 1.82033 0.00002 0.00000 0.00083 0.00083 1.82116 D66 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D67 -2.61672 0.00002 0.00000 0.00076 0.00076 -2.61596 D68 -1.84613 0.00000 0.00000 0.00008 0.00008 -1.84606 D69 2.61675 -0.00002 0.00000 -0.00080 -0.00080 2.61595 D70 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D71 1.25550 -0.00001 0.00000 -0.00043 -0.00043 1.25507 D72 -1.86506 0.00001 0.00000 0.00006 0.00006 -1.86500 D73 -0.42689 -0.00003 0.00000 -0.00125 -0.00125 -0.42814 D74 2.73574 -0.00002 0.00000 -0.00076 -0.00076 2.73498 D75 -3.08789 -0.00001 0.00000 -0.00054 -0.00054 -3.08843 D76 0.07474 0.00000 0.00000 -0.00004 -0.00004 0.07469 D77 -1.25551 0.00001 0.00000 0.00043 0.00043 -1.25508 D78 1.86505 -0.00001 0.00000 -0.00007 -0.00007 1.86498 D79 3.08790 0.00001 0.00000 0.00051 0.00051 3.08841 D80 -0.07473 0.00000 0.00000 0.00002 0.00002 -0.07471 D81 0.42686 0.00003 0.00000 0.00129 0.00129 0.42815 D82 -2.73577 0.00002 0.00000 0.00079 0.00079 -2.73498 D83 -0.12280 -0.00001 0.00000 0.00006 0.00006 -0.12274 D84 3.03757 0.00001 0.00000 0.00050 0.00050 3.03807 D85 0.12280 0.00001 0.00000 -0.00005 -0.00005 0.12275 D86 -3.03757 -0.00001 0.00000 -0.00049 -0.00049 -3.03806 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001995 0.001800 NO RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-2.533999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.949317 0.767146 0.046355 2 1 0 1.382328 0.229074 -0.710010 3 6 0 1.949261 2.170603 0.046311 4 1 0 1.382227 2.708582 -0.710087 5 6 0 2.902228 0.101661 0.811247 6 1 0 3.024147 -0.973439 0.702324 7 6 0 2.902129 2.836212 0.811152 8 1 0 3.023954 3.911316 0.702166 9 6 0 3.329828 0.689801 2.139796 10 1 0 2.609763 0.328463 2.885711 11 1 0 4.297404 0.285780 2.450234 12 6 0 3.329778 2.248193 2.139740 13 1 0 4.297332 2.652296 2.450140 14 1 0 2.609699 2.609538 2.885637 15 6 0 4.677938 0.770032 -0.472078 16 1 0 4.359140 0.129194 -1.281000 17 6 0 4.677868 2.167919 -0.472128 18 1 0 4.359021 2.808662 -1.281107 19 8 0 6.186506 -0.773570 0.660431 20 8 0 6.186312 3.711746 0.660242 21 8 0 6.357823 1.469110 0.984818 22 6 0 5.785407 0.330489 0.404847 23 6 0 5.785309 2.607630 0.404754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087698 0.000000 3 C 1.403457 2.159391 0.000000 4 H 2.159391 2.479509 1.087698 0.000000 5 C 1.391391 2.154194 2.402872 3.379482 0.000000 6 H 2.148299 2.477154 3.386846 4.271777 1.087459 7 C 2.402873 3.379482 1.391393 2.154195 2.734551 8 H 3.386847 4.271778 2.148300 2.477154 3.813160 9 C 2.508841 3.482301 2.912287 3.998807 1.514527 10 H 2.947977 3.800748 3.448468 4.483477 2.107220 11 H 3.394680 4.299770 3.852944 4.935164 2.160253 12 C 2.912289 3.998809 2.508843 3.482301 2.560330 13 H 3.852939 4.935159 3.394680 4.299771 3.337368 14 H 3.448482 4.483495 2.947984 3.800753 3.267739 15 C 2.777436 3.348177 3.110627 3.830970 2.290586 16 H 2.824199 3.032723 3.425875 3.980100 2.549675 17 C 3.110624 3.830965 2.777424 3.348162 3.011540 18 H 3.425874 3.980091 2.824199 3.032718 3.718607 19 O 4.550238 5.095442 5.196109 6.089729 3.402243 20 O 5.196119 6.089734 4.550235 5.095426 4.882696 21 O 4.561621 5.400525 4.561612 5.400513 3.720373 22 C 3.877470 4.543159 4.269729 5.127026 2.920658 23 C 4.269738 5.127033 3.877465 4.543147 3.841519 6 7 8 9 10 6 H 0.000000 7 C 3.813157 0.000000 8 H 4.884754 1.087459 0.000000 9 C 2.219489 2.560332 3.540974 0.000000 10 H 2.575624 3.267733 4.216190 1.097929 0.000000 11 H 2.502399 3.337377 4.221602 1.093530 1.743443 12 C 3.540972 1.514529 2.219488 1.558391 2.181801 13 H 4.221588 2.160254 2.502406 2.209924 2.904791 14 H 4.216200 2.107222 2.575612 2.181801 2.281075 15 C 2.674683 3.011524 3.739275 2.940360 3.968258 16 H 2.632789 3.718592 4.474384 3.616021 4.523439 17 C 3.739286 2.290562 2.674665 3.290014 4.351521 18 H 4.474390 2.549674 2.632797 4.153478 5.154964 19 O 3.168946 4.882661 5.652578 3.534202 4.354244 20 O 5.652611 3.402233 3.168927 4.413698 5.402871 21 O 4.142371 3.720342 4.142336 3.333174 4.354586 22 C 3.068107 3.841487 4.531704 3.028040 4.029815 23 C 4.531734 2.920639 3.068083 3.566206 4.629669 11 12 13 14 15 11 H 0.000000 12 C 2.209925 0.000000 13 H 2.366516 1.093530 0.000000 14 H 2.904785 1.097928 1.743442 0.000000 15 C 2.986504 3.289998 3.496732 4.351510 0.000000 16 H 3.735028 4.153456 4.504583 5.154950 1.080120 17 C 3.496770 2.940348 2.986483 3.968241 1.397887 18 H 4.504623 3.616028 3.735031 4.523442 2.216359 19 O 2.809684 4.413649 4.302162 5.402824 2.437429 20 O 4.302242 3.534217 2.809700 4.354240 3.494428 21 O 2.791602 3.333147 2.791545 4.354552 2.330937 22 C 2.529775 3.566168 3.433421 4.629633 1.479420 23 C 3.433487 3.028036 2.529758 4.029799 2.317730 16 17 18 19 20 16 H 0.000000 17 C 2.216362 0.000000 18 H 2.679467 1.080121 0.000000 19 O 2.814854 3.494429 4.465608 0.000000 20 O 4.465608 2.437430 2.814852 4.485316 0.000000 21 O 3.305153 2.330938 3.305151 2.272485 2.272484 22 C 2.217394 2.317731 3.319391 1.202144 3.414506 23 C 3.319393 1.479423 2.217395 3.414504 1.202144 21 22 23 21 O 0.000000 22 C 1.400172 0.000000 23 C 1.400169 2.277140 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 -2.332877 -0.701690 -0.701445 2 1 0 -2.870002 -1.239696 -1.479348 3 6 0 -2.332853 0.701767 -0.701426 4 1 0 -2.869962 1.239813 -1.479313 5 6 0 -1.410522 -1.367264 0.099955 6 1 0 -1.284513 -2.442365 -0.004186 7 6 0 -1.410465 1.367287 0.099984 8 1 0 -1.284428 2.442389 -0.004123 9 6 0 -1.034967 -0.779207 1.444180 10 1 0 -1.783562 -1.140537 2.161462 11 1 0 -0.080241 -1.183298 1.792055 12 6 0 -1.034928 0.779184 1.444195 13 1 0 -0.080178 1.183218 1.792069 14 1 0 -1.783497 1.140538 2.161492 15 6 0 0.413868 -0.698938 -1.113192 16 1 0 0.126787 -1.339721 -1.933949 17 6 0 0.413878 0.698949 -1.113180 18 1 0 0.126822 1.339746 -1.933936 19 8 0 1.877089 -2.242676 0.077150 20 8 0 1.877152 2.242639 0.077163 21 8 0 2.035764 -0.000021 0.408069 22 6 0 1.486312 -1.138583 -0.193813 23 6 0 1.486344 1.138557 -0.193803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958686 0.8576465 0.6606273 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1687268676 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\ReOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000009 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310958 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003633 0.000007860 -0.000005961 2 1 -0.000002010 -0.000001553 -0.000000742 3 6 -0.000002875 -0.000007540 -0.000005995 4 1 -0.000002008 0.000001599 -0.000000746 5 6 -0.000005799 0.000000716 0.000003517 6 1 0.000005090 -0.000001297 -0.000000997 7 6 -0.000006772 -0.000001000 0.000003713 8 1 0.000005355 0.000001208 -0.000001237 9 6 -0.000000582 -0.000000193 0.000000144 10 1 -0.000002001 -0.000000945 0.000000768 11 1 -0.000003682 0.000003418 -0.000002951 12 6 -0.000000244 0.000000169 -0.000000035 13 1 -0.000003741 -0.000003320 -0.000002736 14 1 -0.000002208 0.000000967 0.000000738 15 6 0.000007460 -0.000008302 -0.000000573 16 1 0.000006168 0.000004759 -0.000002872 17 6 0.000008701 0.000008288 -0.000000897 18 1 0.000005861 -0.000004734 -0.000002413 19 8 -0.000001466 0.000005767 0.000009345 20 8 -0.000001330 -0.000005640 0.000009433 21 8 0.000014951 -0.000000354 -0.000008707 22 6 -0.000007050 -0.000011722 0.000004835 23 6 -0.000008185 0.000011849 0.000004369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014951 RMS 0.000005185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008160 RMS 0.000002914 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03057 0.00106 0.00215 0.00514 0.01014 Eigenvalues --- 0.01415 0.01458 0.01463 0.01675 0.01774 Eigenvalues --- 0.02084 0.02357 0.02896 0.03440 0.03474 Eigenvalues --- 0.03619 0.03914 0.03995 0.04115 0.04322 Eigenvalues --- 0.04449 0.04704 0.05172 0.05317 0.06521 Eigenvalues --- 0.07324 0.07616 0.07841 0.08386 0.09028 Eigenvalues --- 0.10576 0.10892 0.11823 0.11916 0.12727 Eigenvalues --- 0.12885 0.14977 0.17877 0.18338 0.22870 Eigenvalues --- 0.24103 0.26476 0.26799 0.27267 0.27726 Eigenvalues --- 0.28040 0.29028 0.29337 0.29413 0.31237 Eigenvalues --- 0.31841 0.32919 0.32969 0.33393 0.33424 Eigenvalues --- 0.34711 0.34901 0.35229 0.40125 0.41284 Eigenvalues --- 0.44503 0.80617 0.82196 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D67 D12 1 0.56490 0.56235 -0.13918 -0.13904 0.13861 D69 D19 D35 D6 D15 1 0.13844 0.13279 -0.13237 -0.12735 0.12706 RFO step: Lambda0=9.002776719D-10 Lambda=-3.19895480D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011066 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R2 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R3 2.62935 0.00001 0.00000 0.00003 0.00003 2.62937 R4 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R5 2.62935 0.00001 0.00000 0.00002 0.00002 2.62937 R6 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R7 2.86204 0.00000 0.00000 0.00000 0.00000 2.86204 R8 4.32858 0.00001 0.00000 -0.00003 -0.00003 4.32855 R9 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R10 2.86204 0.00000 0.00000 0.00000 0.00000 2.86204 R11 4.32853 0.00001 0.00000 0.00007 0.00007 4.32860 R12 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R13 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R14 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R15 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R16 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R17 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R18 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R19 2.79570 0.00000 0.00000 0.00002 0.00002 2.79572 R20 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R21 2.79570 0.00000 0.00000 0.00000 0.00000 2.79571 R22 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 R23 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 R24 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 R25 2.64594 0.00000 0.00000 0.00002 0.00002 2.64595 A1 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A2 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A3 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A4 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A5 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A6 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A7 2.08814 0.00000 0.00000 0.00002 0.00002 2.08816 A8 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08270 A9 1.65426 0.00001 0.00000 0.00010 0.00010 1.65436 A10 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A11 1.71676 0.00000 0.00000 -0.00005 -0.00005 1.71671 A12 1.73076 -0.00001 0.00000 -0.00003 -0.00003 1.73073 A13 2.08814 0.00000 0.00000 0.00003 0.00003 2.08816 A14 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08270 A15 1.65427 0.00001 0.00000 0.00008 0.00008 1.65435 A16 2.02653 0.00000 0.00000 -0.00001 -0.00001 2.02652 A17 1.71676 0.00000 0.00000 -0.00006 -0.00006 1.71670 A18 1.73077 -0.00001 0.00000 -0.00005 -0.00005 1.73072 A19 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A20 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93408 A21 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A22 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A23 1.90616 0.00000 0.00000 0.00002 0.00002 1.90617 A24 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A25 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A26 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93408 A27 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A28 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A29 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A30 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A31 1.58846 0.00000 0.00000 0.00012 0.00012 1.58858 A32 1.86688 0.00000 0.00000 0.00000 0.00000 1.86687 A33 1.73304 0.00000 0.00000 -0.00001 -0.00001 1.73303 A34 2.20590 0.00000 0.00000 -0.00007 -0.00007 2.20583 A35 2.08127 0.00000 0.00000 0.00000 0.00000 2.08128 A36 1.87252 0.00000 0.00000 0.00000 0.00000 1.87252 A37 1.86688 0.00000 0.00000 -0.00002 -0.00002 1.86686 A38 1.58848 0.00000 0.00000 0.00009 0.00009 1.58857 A39 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A40 2.20589 0.00000 0.00000 -0.00006 -0.00006 2.20583 A41 1.87251 0.00000 0.00000 0.00001 0.00001 1.87253 A42 2.08127 0.00000 0.00000 0.00001 0.00001 2.08128 A43 1.89914 0.00000 0.00000 0.00004 0.00004 1.89918 A44 2.27661 0.00001 0.00000 0.00003 0.00003 2.27664 A45 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A46 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A47 2.27661 0.00001 0.00000 0.00004 0.00004 2.27665 A48 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A49 2.12044 0.00000 0.00000 -0.00004 -0.00004 2.12040 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.89043 0.00000 0.00000 -0.00011 -0.00011 -2.89054 D3 2.89044 0.00000 0.00000 0.00009 0.00009 2.89053 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 -0.08106 0.00000 0.00000 0.00013 0.00013 -0.08093 D6 -2.77299 0.00000 0.00000 0.00015 0.00015 -2.77283 D7 1.70697 0.00000 0.00000 0.00014 0.00014 1.70711 D8 -2.97014 0.00000 0.00000 0.00004 0.00004 -2.97010 D9 0.62113 0.00000 0.00000 0.00006 0.00006 0.62119 D10 -1.18210 0.00000 0.00000 0.00004 0.00004 -1.18206 D11 2.97015 0.00000 0.00000 -0.00006 -0.00006 2.97009 D12 -0.62114 0.00000 0.00000 -0.00004 -0.00004 -0.62118 D13 1.18210 0.00000 0.00000 -0.00004 -0.00004 1.18206 D14 0.08108 0.00000 0.00000 -0.00017 -0.00017 0.08092 D15 2.77298 0.00000 0.00000 -0.00015 -0.00015 2.77284 D16 -1.70696 0.00000 0.00000 -0.00015 -0.00015 -1.70711 D17 1.50270 0.00000 0.00000 -0.00002 -0.00002 1.50268 D18 -2.78867 0.00000 0.00000 -0.00001 -0.00001 -2.78867 D19 -0.58786 0.00000 0.00000 -0.00005 -0.00005 -0.58791 D20 -1.20464 0.00000 0.00000 -0.00001 -0.00001 -1.20465 D21 0.78718 0.00000 0.00000 0.00000 0.00000 0.78718 D22 2.98798 0.00000 0.00000 -0.00004 -0.00004 2.98795 D23 -3.02105 0.00000 0.00000 0.00008 0.00008 -3.02098 D24 -1.02924 0.00001 0.00000 0.00009 0.00009 -1.02915 D25 1.17157 0.00000 0.00000 0.00005 0.00005 1.17162 D26 -1.23157 0.00000 0.00000 0.00001 0.00001 -1.23156 D27 1.01530 0.00000 0.00000 -0.00002 -0.00002 1.01528 D28 2.95945 0.00000 0.00000 -0.00002 -0.00002 2.95943 D29 0.87899 0.00000 0.00000 0.00004 0.00004 0.87903 D30 3.12585 0.00000 0.00000 0.00002 0.00002 3.12587 D31 -1.21317 0.00000 0.00000 0.00002 0.00002 -1.21316 D32 2.94398 0.00000 0.00000 0.00001 0.00001 2.94399 D33 -1.09233 0.00000 0.00000 -0.00002 -0.00002 -1.09235 D34 0.85182 0.00000 0.00000 -0.00002 -0.00002 0.85180 D35 0.58785 0.00000 0.00000 0.00005 0.00005 0.58790 D36 2.78865 0.00000 0.00000 0.00001 0.00001 2.78866 D37 -1.50271 0.00000 0.00000 0.00002 0.00002 -1.50270 D38 -2.98801 0.00000 0.00000 0.00007 0.00007 -2.98794 D39 -0.78721 0.00000 0.00000 0.00004 0.00004 -0.78717 D40 1.20461 0.00000 0.00000 0.00005 0.00005 1.20466 D41 -1.17159 0.00000 0.00000 -0.00002 -0.00002 -1.17161 D42 1.02921 -0.00001 0.00000 -0.00006 -0.00006 1.02915 D43 3.02103 0.00000 0.00000 -0.00005 -0.00005 3.02098 D44 -1.01532 0.00000 0.00000 0.00003 0.00003 -1.01528 D45 1.23156 0.00000 0.00000 0.00000 0.00000 1.23156 D46 -2.95947 0.00000 0.00000 0.00003 0.00003 -2.95944 D47 -3.12587 0.00000 0.00000 0.00000 0.00000 -3.12588 D48 -0.87900 0.00000 0.00000 -0.00004 -0.00004 -0.87904 D49 1.21316 0.00000 0.00000 -0.00001 -0.00001 1.21315 D50 1.09231 0.00000 0.00000 0.00003 0.00003 1.09235 D51 -2.94400 0.00000 0.00000 0.00000 0.00000 -2.94400 D52 -0.85184 0.00000 0.00000 0.00003 0.00003 -0.85181 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 -2.19264 0.00000 0.00000 0.00004 0.00004 -2.19260 D55 2.06243 0.00000 0.00000 0.00003 0.00003 2.06246 D56 -2.06241 0.00000 0.00000 -0.00004 -0.00004 -2.06245 D57 2.02813 0.00000 0.00000 0.00000 0.00000 2.02813 D58 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 2.19265 0.00000 0.00000 -0.00004 -0.00004 2.19261 D60 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D61 -2.02811 0.00000 0.00000 -0.00001 -0.00001 -2.02812 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 -1.82117 0.00000 0.00000 -0.00009 -0.00009 -1.82125 D64 1.84608 0.00000 0.00000 -0.00003 -0.00003 1.84605 D65 1.82116 0.00000 0.00000 0.00012 0.00012 1.82128 D66 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D67 -2.61596 0.00000 0.00000 0.00010 0.00010 -2.61586 D68 -1.84606 0.00000 0.00000 0.00000 0.00000 -1.84605 D69 2.61595 0.00000 0.00000 -0.00007 -0.00007 2.61588 D70 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D71 1.25507 0.00000 0.00000 -0.00026 -0.00026 1.25480 D72 -1.86500 0.00000 0.00000 -0.00024 -0.00024 -1.86524 D73 -0.42814 0.00000 0.00000 -0.00040 -0.00040 -0.42854 D74 2.73498 0.00000 0.00000 -0.00038 -0.00038 2.73460 D75 -3.08843 0.00000 0.00000 -0.00027 -0.00027 -3.08870 D76 0.07469 0.00000 0.00000 -0.00025 -0.00025 0.07445 D77 -1.25508 0.00000 0.00000 0.00027 0.00027 -1.25481 D78 1.86498 0.00000 0.00000 0.00026 0.00026 1.86524 D79 3.08841 0.00000 0.00000 0.00029 0.00029 3.08871 D80 -0.07471 0.00000 0.00000 0.00028 0.00028 -0.07443 D81 0.42815 0.00000 0.00000 0.00037 0.00037 0.42852 D82 -2.73498 0.00000 0.00000 0.00036 0.00036 -2.73462 D83 -0.12274 0.00001 0.00000 0.00043 0.00043 -0.12232 D84 3.03807 0.00000 0.00000 0.00044 0.00044 3.03851 D85 0.12275 -0.00001 0.00000 -0.00044 -0.00044 0.12231 D86 -3.03806 0.00000 0.00000 -0.00045 -0.00045 -3.03851 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.554459D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4035 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3914 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0877 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3914 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0875 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5145 -DE/DX = 0.0 ! ! R8 R(5,15) 2.2906 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5145 -DE/DX = 0.0 ! ! R11 R(7,17) 2.2906 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0979 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5584 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0935 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0979 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0801 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3979 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4794 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(17,23) 1.4794 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2021 -DE/DX = 0.0 ! ! R23 R(20,23) 1.2021 -DE/DX = 0.0 ! ! R24 R(21,22) 1.4002 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6465 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1768 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.5765 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.6464 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.5765 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.1768 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.6415 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.3308 -DE/DX = 0.0 ! ! A9 A(1,5,15) 94.7821 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.1121 -DE/DX = 0.0 ! ! A11 A(6,5,15) 98.363 -DE/DX = 0.0 ! ! A12 A(9,5,15) 99.1652 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.6414 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.3306 -DE/DX = 0.0 ! ! A15 A(3,7,17) 94.7825 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.1119 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.3633 -DE/DX = 0.0 ! ! A18 A(12,7,17) 99.1656 -DE/DX = 0.0 ! ! A19 A(5,9,10) 106.4387 -DE/DX = 0.0 ! ! A20 A(5,9,11) 110.8157 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.8483 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.4167 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2149 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.685 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.8483 -DE/DX = 0.0 ! ! A26 A(7,12,13) 110.8157 -DE/DX = 0.0 ! ! A27 A(7,12,14) 106.4388 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.6849 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.2149 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.4167 -DE/DX = 0.0 ! ! A31 A(5,15,16) 91.0121 -DE/DX = 0.0 ! ! A32 A(5,15,17) 106.9641 -DE/DX = 0.0 ! ! A33 A(5,15,22) 99.2958 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.3887 -DE/DX = 0.0 ! ! A35 A(16,15,22) 119.2481 -DE/DX = 0.0 ! ! A36 A(17,15,22) 107.2873 -DE/DX = 0.0 ! ! A37 A(7,17,15) 106.9644 -DE/DX = 0.0 ! ! A38 A(7,17,18) 91.0133 -DE/DX = 0.0 ! ! A39 A(7,17,23) 99.2958 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.3884 -DE/DX = 0.0 ! ! A41 A(15,17,23) 107.2871 -DE/DX = 0.0 ! ! A42 A(18,17,23) 119.2478 -DE/DX = 0.0 ! ! A43 A(22,21,23) 108.8127 -DE/DX = 0.0 ! ! A44 A(15,22,19) 130.4401 -DE/DX = 0.0 ! ! A45 A(15,22,21) 108.0565 -DE/DX = 0.0 ! ! A46 A(19,22,21) 121.4921 -DE/DX = 0.0 ! ! A47 A(17,23,20) 130.4399 -DE/DX = 0.0 ! ! A48 A(17,23,21) 108.0565 -DE/DX = 0.0 ! ! A49 A(20,23,21) 121.4923 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -165.6095 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 165.6103 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -4.6446 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -158.8804 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 97.8022 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -170.1762 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 35.588 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -67.7295 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 170.1768 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -35.5886 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 67.7295 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) 4.6457 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 158.8802 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -97.8016 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 86.0984 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -159.7788 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -33.6818 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -69.0209 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 45.1018 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 171.1988 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -173.0937 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -58.9709 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 67.126 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -70.5639 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 58.1722 -DE/DX = 0.0 ! ! D28 D(1,5,15,22) 169.5641 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) 50.3622 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 179.0982 -DE/DX = 0.0 ! ! D31 D(6,5,15,22) -69.5098 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 168.6779 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -62.586 -DE/DX = 0.0 ! ! D34 D(9,5,15,22) 48.8059 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 33.6813 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) 159.7781 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) -86.0991 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -171.2004 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -45.1036 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 69.0192 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -67.1273 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 58.9696 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 173.0923 -DE/DX = 0.0 ! ! D44 D(3,7,17,15) -58.1733 -DE/DX = 0.0 ! ! D45 D(3,7,17,18) 70.563 -DE/DX = 0.0 ! ! D46 D(3,7,17,23) -169.5651 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -179.0994 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -50.3631 -DE/DX = 0.0 ! ! D49 D(8,7,17,23) 69.5088 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 62.585 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -168.6787 -DE/DX = 0.0 ! ! D52 D(12,7,17,23) -48.8068 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0005 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) -125.6287 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) 118.1684 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -118.1673 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.2035 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0006 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 125.6298 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0006 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.2023 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) 0.0006 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) -104.3452 -DE/DX = 0.0 ! ! D64 D(5,15,17,23) 105.7725 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) 104.3448 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0011 -DE/DX = 0.0 ! ! D67 D(16,15,17,23) -149.8834 -DE/DX = 0.0 ! ! D68 D(22,15,17,7) -105.7712 -DE/DX = 0.0 ! ! D69 D(22,15,17,18) 149.883 -DE/DX = 0.0 ! ! D70 D(22,15,17,23) 0.0007 -DE/DX = 0.0 ! ! D71 D(5,15,22,19) 71.91 -DE/DX = 0.0 ! ! D72 D(5,15,22,21) -106.8564 -DE/DX = 0.0 ! ! D73 D(16,15,22,19) -24.5306 -DE/DX = 0.0 ! ! D74 D(16,15,22,21) 156.7031 -DE/DX = 0.0 ! ! D75 D(17,15,22,19) -176.954 -DE/DX = 0.0 ! ! D76 D(17,15,22,21) 4.2796 -DE/DX = 0.0 ! ! D77 D(7,17,23,20) -71.9107 -DE/DX = 0.0 ! ! D78 D(7,17,23,21) 106.8555 -DE/DX = 0.0 ! ! D79 D(15,17,23,20) 176.953 -DE/DX = 0.0 ! ! D80 D(15,17,23,21) -4.2808 -DE/DX = 0.0 ! ! D81 D(18,17,23,20) 24.5312 -DE/DX = 0.0 ! ! D82 D(18,17,23,21) -156.7026 -DE/DX = 0.0 ! ! D83 D(23,21,22,15) -7.0326 -DE/DX = 0.0 ! ! D84 D(23,21,22,19) 174.0684 -DE/DX = 0.0 ! ! D85 D(22,21,23,17) 7.033 -DE/DX = 0.0 ! ! D86 D(22,21,23,20) -174.0682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.949317 0.767146 0.046355 2 1 0 1.382328 0.229074 -0.710010 3 6 0 1.949261 2.170603 0.046311 4 1 0 1.382227 2.708582 -0.710087 5 6 0 2.902228 0.101661 0.811247 6 1 0 3.024147 -0.973439 0.702324 7 6 0 2.902129 2.836212 0.811152 8 1 0 3.023954 3.911316 0.702166 9 6 0 3.329828 0.689801 2.139796 10 1 0 2.609763 0.328463 2.885711 11 1 0 4.297404 0.285780 2.450234 12 6 0 3.329778 2.248193 2.139740 13 1 0 4.297332 2.652296 2.450140 14 1 0 2.609699 2.609538 2.885637 15 6 0 4.677938 0.770032 -0.472078 16 1 0 4.359140 0.129194 -1.281000 17 6 0 4.677868 2.167919 -0.472128 18 1 0 4.359021 2.808662 -1.281107 19 8 0 6.186506 -0.773570 0.660431 20 8 0 6.186312 3.711746 0.660242 21 8 0 6.357823 1.469110 0.984818 22 6 0 5.785407 0.330489 0.404847 23 6 0 5.785309 2.607630 0.404754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087698 0.000000 3 C 1.403457 2.159391 0.000000 4 H 2.159391 2.479509 1.087698 0.000000 5 C 1.391391 2.154194 2.402872 3.379482 0.000000 6 H 2.148299 2.477154 3.386846 4.271777 1.087459 7 C 2.402873 3.379482 1.391393 2.154195 2.734551 8 H 3.386847 4.271778 2.148300 2.477154 3.813160 9 C 2.508841 3.482301 2.912287 3.998807 1.514527 10 H 2.947977 3.800748 3.448468 4.483477 2.107220 11 H 3.394680 4.299770 3.852944 4.935164 2.160253 12 C 2.912289 3.998809 2.508843 3.482301 2.560330 13 H 3.852939 4.935159 3.394680 4.299771 3.337368 14 H 3.448482 4.483495 2.947984 3.800753 3.267739 15 C 2.777436 3.348177 3.110627 3.830970 2.290586 16 H 2.824199 3.032723 3.425875 3.980100 2.549675 17 C 3.110624 3.830965 2.777424 3.348162 3.011540 18 H 3.425874 3.980091 2.824199 3.032718 3.718607 19 O 4.550238 5.095442 5.196109 6.089729 3.402243 20 O 5.196119 6.089734 4.550235 5.095426 4.882696 21 O 4.561621 5.400525 4.561612 5.400513 3.720373 22 C 3.877470 4.543159 4.269729 5.127026 2.920658 23 C 4.269738 5.127033 3.877465 4.543147 3.841519 6 7 8 9 10 6 H 0.000000 7 C 3.813157 0.000000 8 H 4.884754 1.087459 0.000000 9 C 2.219489 2.560332 3.540974 0.000000 10 H 2.575624 3.267733 4.216190 1.097929 0.000000 11 H 2.502399 3.337377 4.221602 1.093530 1.743443 12 C 3.540972 1.514529 2.219488 1.558391 2.181801 13 H 4.221588 2.160254 2.502406 2.209924 2.904791 14 H 4.216200 2.107222 2.575612 2.181801 2.281075 15 C 2.674683 3.011524 3.739275 2.940360 3.968258 16 H 2.632789 3.718592 4.474384 3.616021 4.523439 17 C 3.739286 2.290562 2.674665 3.290014 4.351521 18 H 4.474390 2.549674 2.632797 4.153478 5.154964 19 O 3.168946 4.882661 5.652578 3.534202 4.354244 20 O 5.652611 3.402233 3.168927 4.413698 5.402871 21 O 4.142371 3.720342 4.142336 3.333174 4.354586 22 C 3.068107 3.841487 4.531704 3.028040 4.029815 23 C 4.531734 2.920639 3.068083 3.566206 4.629669 11 12 13 14 15 11 H 0.000000 12 C 2.209925 0.000000 13 H 2.366516 1.093530 0.000000 14 H 2.904785 1.097928 1.743442 0.000000 15 C 2.986504 3.289998 3.496732 4.351510 0.000000 16 H 3.735028 4.153456 4.504583 5.154950 1.080120 17 C 3.496770 2.940348 2.986483 3.968241 1.397887 18 H 4.504623 3.616028 3.735031 4.523442 2.216359 19 O 2.809684 4.413649 4.302162 5.402824 2.437429 20 O 4.302242 3.534217 2.809700 4.354240 3.494428 21 O 2.791602 3.333147 2.791545 4.354552 2.330937 22 C 2.529775 3.566168 3.433421 4.629633 1.479420 23 C 3.433487 3.028036 2.529758 4.029799 2.317730 16 17 18 19 20 16 H 0.000000 17 C 2.216362 0.000000 18 H 2.679467 1.080121 0.000000 19 O 2.814854 3.494429 4.465608 0.000000 20 O 4.465608 2.437430 2.814852 4.485316 0.000000 21 O 3.305153 2.330938 3.305151 2.272485 2.272484 22 C 2.217394 2.317731 3.319391 1.202144 3.414506 23 C 3.319393 1.479423 2.217395 3.414504 1.202144 21 22 23 21 O 0.000000 22 C 1.400172 0.000000 23 C 1.400169 2.277140 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 -2.332877 -0.701690 -0.701445 2 1 0 -2.870002 -1.239696 -1.479348 3 6 0 -2.332853 0.701767 -0.701426 4 1 0 -2.869962 1.239813 -1.479313 5 6 0 -1.410522 -1.367264 0.099955 6 1 0 -1.284513 -2.442365 -0.004186 7 6 0 -1.410465 1.367287 0.099984 8 1 0 -1.284428 2.442389 -0.004123 9 6 0 -1.034967 -0.779207 1.444180 10 1 0 -1.783562 -1.140537 2.161462 11 1 0 -0.080241 -1.183298 1.792055 12 6 0 -1.034928 0.779184 1.444195 13 1 0 -0.080178 1.183218 1.792069 14 1 0 -1.783497 1.140538 2.161492 15 6 0 0.413868 -0.698938 -1.113192 16 1 0 0.126787 -1.339721 -1.933949 17 6 0 0.413878 0.698949 -1.113180 18 1 0 0.126822 1.339746 -1.933936 19 8 0 1.877089 -2.242676 0.077150 20 8 0 1.877152 2.242639 0.077163 21 8 0 2.035764 -0.000021 0.408069 22 6 0 1.486312 -1.138583 -0.193813 23 6 0 1.486344 1.138557 -0.193803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958686 0.8576465 0.6606273 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39701 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48135 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42320 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899071 0.370493 0.514810 -0.047984 0.538865 -0.039222 2 H 0.370493 0.585945 -0.047984 -0.006812 -0.048888 -0.006821 3 C 0.514810 -0.047984 4.899074 0.370493 -0.039101 0.006560 4 H -0.047984 -0.006812 0.370493 0.585945 0.005577 -0.000125 5 C 0.538865 -0.048888 -0.039101 0.005577 4.979780 0.364986 6 H -0.039222 -0.006821 0.006560 -0.000125 0.364986 0.562649 7 C -0.039100 0.005577 0.538863 -0.048888 -0.022523 0.000205 8 H 0.006560 -0.000125 -0.039222 -0.006821 0.000205 -0.000003 9 C -0.031818 0.005151 -0.029367 -0.000144 0.381305 -0.045513 10 H -0.006105 -0.000045 0.001709 -0.000004 -0.038409 -0.000810 11 H 0.003525 -0.000168 0.000809 0.000013 -0.031109 -0.000899 12 C -0.029368 -0.000144 -0.031818 0.005151 -0.033532 0.004806 13 H 0.000809 0.000013 0.003525 -0.000168 0.001458 -0.000129 14 H 0.001709 -0.000004 -0.006105 -0.000045 0.001986 -0.000103 15 C -0.010273 0.000789 -0.028570 -0.000162 0.099022 -0.011800 16 H -0.004738 0.000777 -0.000017 -0.000002 -0.010207 -0.000684 17 C -0.028570 -0.000162 -0.010274 0.000789 -0.016542 0.001322 18 H -0.000017 -0.000002 -0.004738 0.000777 0.000915 -0.000033 19 O 0.000156 -0.000001 0.000003 0.000000 -0.000623 0.002158 20 O 0.000003 0.000000 0.000156 -0.000001 0.000013 0.000000 21 O -0.000002 0.000000 -0.000002 0.000000 -0.001347 0.000042 22 C 0.000629 -0.000021 0.000411 0.000006 -0.001985 -0.000329 23 C 0.000411 0.000006 0.000629 -0.000021 -0.000146 -0.000007 7 8 9 10 11 12 1 C -0.039100 0.006560 -0.031818 -0.006105 0.003525 -0.029368 2 H 0.005577 -0.000125 0.005151 -0.000045 -0.000168 -0.000144 3 C 0.538863 -0.039222 -0.029367 0.001709 0.000809 -0.031818 4 H -0.048888 -0.006821 -0.000144 -0.000004 0.000013 0.005151 5 C -0.022523 0.000205 0.381305 -0.038409 -0.031109 -0.033532 6 H 0.000205 -0.000003 -0.045513 -0.000810 -0.000899 0.004806 7 C 4.979783 0.364986 -0.033532 0.001985 0.001458 0.381304 8 H 0.364986 0.562649 0.004806 -0.000103 -0.000129 -0.045513 9 C -0.033532 0.004806 5.081259 0.376815 0.360087 0.321512 10 H 0.001985 -0.000103 0.376815 0.572292 -0.035938 -0.032830 11 H 0.001458 -0.000129 0.360087 -0.035938 0.544452 -0.026268 12 C 0.381304 -0.045513 0.321512 -0.032830 -0.026268 5.081262 13 H -0.031109 -0.000898 -0.026268 0.003827 -0.008526 0.360087 14 H -0.038408 -0.000810 -0.032829 -0.012212 0.003827 0.376815 15 C -0.016543 0.001322 -0.004649 0.001864 -0.008217 -0.009482 16 H 0.000915 -0.000033 0.000908 -0.000035 0.000148 0.000096 17 C 0.099025 -0.011801 -0.009481 0.000118 0.000913 -0.004649 18 H -0.010208 -0.000684 0.000096 0.000005 -0.000021 0.000908 19 O 0.000013 0.000000 -0.003707 -0.000021 0.004245 0.000024 20 O -0.000623 0.002158 0.000024 -0.000001 -0.000013 -0.003707 21 O -0.001347 0.000042 0.001221 0.000040 -0.000003 0.001221 22 C -0.000146 -0.000007 -0.004081 0.000185 0.007960 0.000600 23 C -0.001985 -0.000329 0.000600 -0.000058 -0.000192 -0.004081 13 14 15 16 17 18 1 C 0.000809 0.001709 -0.010273 -0.004738 -0.028570 -0.000017 2 H 0.000013 -0.000004 0.000789 0.000777 -0.000162 -0.000002 3 C 0.003525 -0.006105 -0.028570 -0.000017 -0.010274 -0.004738 4 H -0.000168 -0.000045 -0.000162 -0.000002 0.000789 0.000777 5 C 0.001458 0.001986 0.099022 -0.010207 -0.016542 0.000915 6 H -0.000129 -0.000103 -0.011800 -0.000684 0.001322 -0.000033 7 C -0.031109 -0.038408 -0.016543 0.000915 0.099025 -0.010208 8 H -0.000898 -0.000810 0.001322 -0.000033 -0.011801 -0.000684 9 C -0.026268 -0.032829 -0.004649 0.000908 -0.009481 0.000096 10 H 0.003827 -0.012212 0.001864 -0.000035 0.000118 0.000005 11 H -0.008526 0.003827 -0.008217 0.000148 0.000913 -0.000021 12 C 0.360087 0.376815 -0.009482 0.000096 -0.004649 0.000908 13 H 0.544452 -0.035938 0.000913 -0.000021 -0.008217 0.000148 14 H -0.035938 0.572291 0.000118 0.000005 0.001864 -0.000035 15 C 0.000913 0.000118 5.385464 0.365869 0.356868 -0.031302 16 H -0.000021 0.000005 0.365869 0.528287 -0.031302 -0.002775 17 C -0.008217 0.001864 0.356868 -0.031302 5.385469 0.365869 18 H 0.000148 -0.000035 -0.031302 -0.002775 0.365869 0.528288 19 O -0.000014 -0.000001 -0.074053 0.000190 0.003832 -0.000034 20 O 0.004245 -0.000021 0.003832 -0.000034 -0.074053 0.000190 21 O -0.000002 0.000040 -0.098225 0.002657 -0.098224 0.002657 22 C -0.000192 -0.000058 0.327337 -0.029702 -0.029128 0.004091 23 C 0.007960 0.000185 -0.029127 0.004091 0.327332 -0.029702 19 20 21 22 23 1 C 0.000156 0.000003 -0.000002 0.000629 0.000411 2 H -0.000001 0.000000 0.000000 -0.000021 0.000006 3 C 0.000003 0.000156 -0.000002 0.000411 0.000629 4 H 0.000000 -0.000001 0.000000 0.000006 -0.000021 5 C -0.000623 0.000013 -0.001347 -0.001985 -0.000146 6 H 0.002158 0.000000 0.000042 -0.000329 -0.000007 7 C 0.000013 -0.000623 -0.001347 -0.000146 -0.001985 8 H 0.000000 0.002158 0.000042 -0.000007 -0.000329 9 C -0.003707 0.000024 0.001221 -0.004081 0.000600 10 H -0.000021 -0.000001 0.000040 0.000185 -0.000058 11 H 0.004245 -0.000013 -0.000003 0.007960 -0.000192 12 C 0.000024 -0.003707 0.001221 0.000600 -0.004081 13 H -0.000014 0.004245 -0.000002 -0.000192 0.007960 14 H -0.000001 -0.000021 0.000040 -0.000058 0.000185 15 C -0.074053 0.003832 -0.098225 0.327337 -0.029127 16 H 0.000190 -0.000034 0.002657 -0.029702 0.004091 17 C 0.003832 -0.074053 -0.098224 -0.029128 0.327332 18 H -0.000034 0.000190 0.002657 0.004091 -0.029702 19 O 7.998493 -0.000030 -0.063851 0.590953 -0.000008 20 O -0.000030 7.998491 -0.063851 -0.000008 0.590955 21 O -0.063851 -0.063851 8.376180 0.209088 0.209087 22 C 0.590953 -0.000008 0.209088 4.324124 -0.024533 23 C -0.000008 0.590955 0.209087 -0.024533 4.324128 Mulliken charges: 1 1 C -0.099844 2 H 0.142426 3 C -0.099844 4 H 0.142426 5 C -0.129700 6 H 0.163750 7 C -0.129701 8 H 0.163750 9 C -0.312393 10 H 0.167730 11 H 0.184045 12 C -0.312393 13 H 0.184046 14 H 0.167731 15 C -0.220995 16 H 0.175610 17 C -0.220997 18 H 0.175610 19 O -0.457725 20 O -0.457724 21 O -0.475419 22 C 0.624807 23 C 0.624807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042582 3 C 0.042582 5 C 0.034050 7 C 0.034048 9 C 0.039383 12 C 0.039383 15 C -0.045386 17 C -0.045387 19 O -0.457725 20 O -0.457724 21 O -0.475419 22 C 0.624807 23 C 0.624807 Electronic spatial extent (au): = 1897.9440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3052 Y= 0.0001 Z= -1.6310 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4282 YY= -81.7944 ZZ= -68.4206 XY= 0.0000 XZ= -1.7987 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= -4.5800 ZZ= 8.7938 XY= 0.0000 XZ= -1.7987 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6010 YYY= 0.0008 ZZZ= 0.8654 XYY= -26.9275 XXY= -0.0007 XXZ= -10.7805 XZZ= 0.2095 YZZ= 0.0000 YYZ= -4.0827 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9050 YYYY= -844.9271 ZZZZ= -410.9033 XXXY= -0.0013 XXXZ= 8.2061 YYYX= 0.0005 YYYZ= -0.0002 ZZZX= 4.2243 ZZZY= 0.0002 XXYY= -374.7285 XXZZ= -253.6022 YYZZ= -189.1904 XXYZ= -0.0004 YYXZ= 0.9412 ZZXY= 0.0001 N-N= 8.141687268676D+02 E-N=-3.055690520579D+03 KE= 6.071047456904D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G(d)|C10H10O3|BN711|31-O ct-2013|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||Ti tle Card Required||0,1|C,1.9493170529,0.7671462465,0.0463554192|H,1.38 232845,0.229073595,-0.7100100562|C,1.9492610166,2.1706029107,0.0463113 053|H,1.3822273823,2.708582464,-0.7100865271|C,2.9022281304,0.10166102 49,0.8112467362|H,3.0241467455,-0.9734385037,0.7023243645|C,2.90212928 47,2.8362120638,0.8111519196|H,3.0239538171,3.9113159822,0.7021663146| C,3.3298278054,0.6898011257,2.139795815|H,2.609763129,0.3284632755,2.8 857108285|H,4.2974036959,0.285780116,2.4502337653|C,3.3297780342,2.248 1926059,2.1397400169|H,4.2973316277,2.6522959744,2.4501398593|H,2.6096 990061,2.6095381216,2.8856368149|C,4.6779375061,0.7700315561,-0.472077 5038|H,4.3591396363,0.1291941201,-1.280999636|C,4.6778682922,2.1679189 885,-0.4721281146|H,4.3590207361,2.808661509,-1.281106753|O,6.18650639 54,-0.7735697726,0.6604311188|O,6.1863120384,3.7117458627,0.6602422431 |O,6.3578226571,1.4691097411,0.9848178736|C,5.7854071185,0.330489276,0 .4048465557|C,5.785308912,2.6076296768,0.4047543501||Version=EM64W-G09 RevD.01|State=1-A|HF=-612.679311|RMSD=6.699e-009|RMSF=5.185e-006|Dipol e=-2.1106427,-0.000121,-0.5598798|Quadrupole=-3.2222673,-3.405145,6.62 74123,-0.0000449,-0.9567725,0.0003744|PG=C01 [X(C10H10O3)]||@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 12 minutes 40.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 14:50:09 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\ReOPT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.9493170529,0.7671462465,0.0463554192 H,0,1.38232845,0.229073595,-0.7100100562 C,0,1.9492610166,2.1706029107,0.0463113053 H,0,1.3822273823,2.708582464,-0.7100865271 C,0,2.9022281304,0.1016610249,0.8112467362 H,0,3.0241467455,-0.9734385037,0.7023243645 C,0,2.9021292847,2.8362120638,0.8111519196 H,0,3.0239538171,3.9113159822,0.7021663146 C,0,3.3298278054,0.6898011257,2.139795815 H,0,2.609763129,0.3284632755,2.8857108285 H,0,4.2974036959,0.285780116,2.4502337653 C,0,3.3297780342,2.2481926059,2.1397400169 H,0,4.2973316277,2.6522959744,2.4501398593 H,0,2.6096990061,2.6095381216,2.8856368149 C,0,4.6779375061,0.7700315561,-0.4720775038 H,0,4.3591396363,0.1291941201,-1.280999636 C,0,4.6778682922,2.1679189885,-0.4721281146 H,0,4.3590207361,2.808661509,-1.281106753 O,0,6.1865063954,-0.7735697726,0.6604311188 O,0,6.1863120384,3.7117458627,0.6602422431 O,0,6.3578226571,1.4691097411,0.9848178736 C,0,5.7854071185,0.330489276,0.4048465557 C,0,5.785308912,2.6076296768,0.4047543501 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4035 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3914 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0877 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3914 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.2906 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5145 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.2906 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0979 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0935 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5584 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0979 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0801 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3979 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4794 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0801 calculate D2E/DX2 analytically ! ! R21 R(17,23) 1.4794 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2021 calculate D2E/DX2 analytically ! ! R23 R(20,23) 1.2021 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.4002 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.4002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.6465 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1768 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.5765 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.6464 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.5765 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.1768 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.6415 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.3308 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 94.7821 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 116.1121 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 98.363 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 99.1652 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.6414 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 119.3306 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 94.7825 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 116.1119 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.3633 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 99.1656 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 106.4387 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 110.8157 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 112.8483 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.4167 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2149 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 111.685 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 112.8483 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 110.8157 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 106.4388 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 111.6849 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.2149 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.4167 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 91.0121 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 106.9641 calculate D2E/DX2 analytically ! ! A33 A(5,15,22) 99.2958 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 126.3887 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 119.2481 calculate D2E/DX2 analytically ! ! A36 A(17,15,22) 107.2873 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 106.9644 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 91.0133 calculate D2E/DX2 analytically ! ! A39 A(7,17,23) 99.2958 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 126.3884 calculate D2E/DX2 analytically ! ! A41 A(15,17,23) 107.2871 calculate D2E/DX2 analytically ! ! A42 A(18,17,23) 119.2478 calculate D2E/DX2 analytically ! ! A43 A(22,21,23) 108.8127 calculate D2E/DX2 analytically ! ! A44 A(15,22,19) 130.4401 calculate D2E/DX2 analytically ! ! A45 A(15,22,21) 108.0565 calculate D2E/DX2 analytically ! ! A46 A(19,22,21) 121.4921 calculate D2E/DX2 analytically ! ! A47 A(17,23,20) 130.4399 calculate D2E/DX2 analytically ! ! A48 A(17,23,21) 108.0565 calculate D2E/DX2 analytically ! ! A49 A(20,23,21) 121.4923 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -165.6095 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 165.6103 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -4.6446 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -158.8804 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 97.8022 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -170.1762 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 35.588 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) -67.7295 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 170.1768 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -35.5886 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 67.7295 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) 4.6457 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 158.8802 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -97.8016 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 86.0984 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -159.7788 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -33.6818 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -69.0209 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 45.1018 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 171.1988 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -173.0937 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -58.9709 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 67.126 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -70.5639 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 58.1722 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,22) 169.5641 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) 50.3622 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 179.0982 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,22) -69.5098 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 168.6779 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -62.586 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,22) 48.8059 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 33.6813 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) 159.7781 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) -86.0991 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -171.2004 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -45.1036 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 69.0192 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -67.1273 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 58.9696 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 173.0923 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,15) -58.1733 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,18) 70.563 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,23) -169.5651 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -179.0994 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -50.3631 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,23) 69.5088 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 62.585 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -168.6787 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,23) -48.8068 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.0005 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) -125.6287 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) 118.1684 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -118.1673 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 116.2035 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0006 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 125.6298 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0006 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -116.2023 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) 0.0006 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) -104.3452 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,23) 105.7725 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) 104.3448 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0011 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,23) -149.8834 calculate D2E/DX2 analytically ! ! D68 D(22,15,17,7) -105.7712 calculate D2E/DX2 analytically ! ! D69 D(22,15,17,18) 149.883 calculate D2E/DX2 analytically ! ! D70 D(22,15,17,23) 0.0007 calculate D2E/DX2 analytically ! ! D71 D(5,15,22,19) 71.91 calculate D2E/DX2 analytically ! ! D72 D(5,15,22,21) -106.8564 calculate D2E/DX2 analytically ! ! D73 D(16,15,22,19) -24.5306 calculate D2E/DX2 analytically ! ! D74 D(16,15,22,21) 156.7031 calculate D2E/DX2 analytically ! ! D75 D(17,15,22,19) -176.954 calculate D2E/DX2 analytically ! ! D76 D(17,15,22,21) 4.2796 calculate D2E/DX2 analytically ! ! D77 D(7,17,23,20) -71.9107 calculate D2E/DX2 analytically ! ! D78 D(7,17,23,21) 106.8555 calculate D2E/DX2 analytically ! ! D79 D(15,17,23,20) 176.953 calculate D2E/DX2 analytically ! ! D80 D(15,17,23,21) -4.2808 calculate D2E/DX2 analytically ! ! D81 D(18,17,23,20) 24.5312 calculate D2E/DX2 analytically ! ! D82 D(18,17,23,21) -156.7026 calculate D2E/DX2 analytically ! ! D83 D(23,21,22,15) -7.0326 calculate D2E/DX2 analytically ! ! D84 D(23,21,22,19) 174.0684 calculate D2E/DX2 analytically ! ! D85 D(22,21,23,17) 7.033 calculate D2E/DX2 analytically ! ! D86 D(22,21,23,20) -174.0682 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.949317 0.767146 0.046355 2 1 0 1.382328 0.229074 -0.710010 3 6 0 1.949261 2.170603 0.046311 4 1 0 1.382227 2.708582 -0.710087 5 6 0 2.902228 0.101661 0.811247 6 1 0 3.024147 -0.973439 0.702324 7 6 0 2.902129 2.836212 0.811152 8 1 0 3.023954 3.911316 0.702166 9 6 0 3.329828 0.689801 2.139796 10 1 0 2.609763 0.328463 2.885711 11 1 0 4.297404 0.285780 2.450234 12 6 0 3.329778 2.248193 2.139740 13 1 0 4.297332 2.652296 2.450140 14 1 0 2.609699 2.609538 2.885637 15 6 0 4.677938 0.770032 -0.472078 16 1 0 4.359140 0.129194 -1.281000 17 6 0 4.677868 2.167919 -0.472128 18 1 0 4.359021 2.808662 -1.281107 19 8 0 6.186506 -0.773570 0.660431 20 8 0 6.186312 3.711746 0.660242 21 8 0 6.357823 1.469110 0.984818 22 6 0 5.785407 0.330489 0.404847 23 6 0 5.785309 2.607630 0.404754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087698 0.000000 3 C 1.403457 2.159391 0.000000 4 H 2.159391 2.479509 1.087698 0.000000 5 C 1.391391 2.154194 2.402872 3.379482 0.000000 6 H 2.148299 2.477154 3.386846 4.271777 1.087459 7 C 2.402873 3.379482 1.391393 2.154195 2.734551 8 H 3.386847 4.271778 2.148300 2.477154 3.813160 9 C 2.508841 3.482301 2.912287 3.998807 1.514527 10 H 2.947977 3.800748 3.448468 4.483477 2.107220 11 H 3.394680 4.299770 3.852944 4.935164 2.160253 12 C 2.912289 3.998809 2.508843 3.482301 2.560330 13 H 3.852939 4.935159 3.394680 4.299771 3.337368 14 H 3.448482 4.483495 2.947984 3.800753 3.267739 15 C 2.777436 3.348177 3.110627 3.830970 2.290586 16 H 2.824199 3.032723 3.425875 3.980100 2.549675 17 C 3.110624 3.830965 2.777424 3.348162 3.011540 18 H 3.425874 3.980091 2.824199 3.032718 3.718607 19 O 4.550238 5.095442 5.196109 6.089729 3.402243 20 O 5.196119 6.089734 4.550235 5.095426 4.882696 21 O 4.561621 5.400525 4.561612 5.400513 3.720373 22 C 3.877470 4.543159 4.269729 5.127026 2.920658 23 C 4.269738 5.127033 3.877465 4.543147 3.841519 6 7 8 9 10 6 H 0.000000 7 C 3.813157 0.000000 8 H 4.884754 1.087459 0.000000 9 C 2.219489 2.560332 3.540974 0.000000 10 H 2.575624 3.267733 4.216190 1.097929 0.000000 11 H 2.502399 3.337377 4.221602 1.093530 1.743443 12 C 3.540972 1.514529 2.219488 1.558391 2.181801 13 H 4.221588 2.160254 2.502406 2.209924 2.904791 14 H 4.216200 2.107222 2.575612 2.181801 2.281075 15 C 2.674683 3.011524 3.739275 2.940360 3.968258 16 H 2.632789 3.718592 4.474384 3.616021 4.523439 17 C 3.739286 2.290562 2.674665 3.290014 4.351521 18 H 4.474390 2.549674 2.632797 4.153478 5.154964 19 O 3.168946 4.882661 5.652578 3.534202 4.354244 20 O 5.652611 3.402233 3.168927 4.413698 5.402871 21 O 4.142371 3.720342 4.142336 3.333174 4.354586 22 C 3.068107 3.841487 4.531704 3.028040 4.029815 23 C 4.531734 2.920639 3.068083 3.566206 4.629669 11 12 13 14 15 11 H 0.000000 12 C 2.209925 0.000000 13 H 2.366516 1.093530 0.000000 14 H 2.904785 1.097928 1.743442 0.000000 15 C 2.986504 3.289998 3.496732 4.351510 0.000000 16 H 3.735028 4.153456 4.504583 5.154950 1.080120 17 C 3.496770 2.940348 2.986483 3.968241 1.397887 18 H 4.504623 3.616028 3.735031 4.523442 2.216359 19 O 2.809684 4.413649 4.302162 5.402824 2.437429 20 O 4.302242 3.534217 2.809700 4.354240 3.494428 21 O 2.791602 3.333147 2.791545 4.354552 2.330937 22 C 2.529775 3.566168 3.433421 4.629633 1.479420 23 C 3.433487 3.028036 2.529758 4.029799 2.317730 16 17 18 19 20 16 H 0.000000 17 C 2.216362 0.000000 18 H 2.679467 1.080121 0.000000 19 O 2.814854 3.494429 4.465608 0.000000 20 O 4.465608 2.437430 2.814852 4.485316 0.000000 21 O 3.305153 2.330938 3.305151 2.272485 2.272484 22 C 2.217394 2.317731 3.319391 1.202144 3.414506 23 C 3.319393 1.479423 2.217395 3.414504 1.202144 21 22 23 21 O 0.000000 22 C 1.400172 0.000000 23 C 1.400169 2.277140 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 -2.332877 -0.701690 -0.701445 2 1 0 -2.870002 -1.239696 -1.479348 3 6 0 -2.332853 0.701767 -0.701426 4 1 0 -2.869962 1.239813 -1.479313 5 6 0 -1.410522 -1.367264 0.099955 6 1 0 -1.284513 -2.442365 -0.004186 7 6 0 -1.410465 1.367287 0.099984 8 1 0 -1.284428 2.442389 -0.004123 9 6 0 -1.034967 -0.779207 1.444180 10 1 0 -1.783562 -1.140537 2.161462 11 1 0 -0.080241 -1.183298 1.792055 12 6 0 -1.034928 0.779184 1.444195 13 1 0 -0.080178 1.183218 1.792069 14 1 0 -1.783497 1.140538 2.161492 15 6 0 0.413868 -0.698938 -1.113192 16 1 0 0.126787 -1.339721 -1.933949 17 6 0 0.413878 0.698949 -1.113180 18 1 0 0.126822 1.339746 -1.933936 19 8 0 1.877089 -2.242676 0.077150 20 8 0 1.877152 2.242639 0.077163 21 8 0 2.035764 -0.000021 0.408069 22 6 0 1.486312 -1.138583 -0.193813 23 6 0 1.486344 1.138557 -0.193803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958686 0.8576465 0.6606273 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1687268676 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\exo\ReOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310958 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.05D-12 4.20D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.25D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20909 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40196 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39701 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48135 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42319 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899072 0.370493 0.514810 -0.047984 0.538865 -0.039222 2 H 0.370493 0.585945 -0.047984 -0.006812 -0.048888 -0.006821 3 C 0.514810 -0.047984 4.899075 0.370493 -0.039101 0.006560 4 H -0.047984 -0.006812 0.370493 0.585945 0.005577 -0.000125 5 C 0.538865 -0.048888 -0.039101 0.005577 4.979780 0.364986 6 H -0.039222 -0.006821 0.006560 -0.000125 0.364986 0.562648 7 C -0.039100 0.005577 0.538863 -0.048888 -0.022523 0.000205 8 H 0.006560 -0.000125 -0.039222 -0.006821 0.000205 -0.000003 9 C -0.031818 0.005151 -0.029367 -0.000144 0.381305 -0.045513 10 H -0.006105 -0.000045 0.001709 -0.000004 -0.038409 -0.000810 11 H 0.003525 -0.000168 0.000809 0.000013 -0.031109 -0.000899 12 C -0.029368 -0.000144 -0.031818 0.005151 -0.033532 0.004806 13 H 0.000809 0.000013 0.003525 -0.000168 0.001458 -0.000129 14 H 0.001709 -0.000004 -0.006105 -0.000045 0.001986 -0.000103 15 C -0.010273 0.000789 -0.028570 -0.000162 0.099022 -0.011800 16 H -0.004738 0.000777 -0.000017 -0.000002 -0.010207 -0.000684 17 C -0.028570 -0.000162 -0.010274 0.000789 -0.016542 0.001322 18 H -0.000017 -0.000002 -0.004738 0.000777 0.000915 -0.000033 19 O 0.000156 -0.000001 0.000003 0.000000 -0.000623 0.002158 20 O 0.000003 0.000000 0.000156 -0.000001 0.000013 0.000000 21 O -0.000002 0.000000 -0.000002 0.000000 -0.001347 0.000042 22 C 0.000629 -0.000021 0.000411 0.000006 -0.001985 -0.000329 23 C 0.000411 0.000006 0.000629 -0.000021 -0.000146 -0.000007 7 8 9 10 11 12 1 C -0.039100 0.006560 -0.031818 -0.006105 0.003525 -0.029368 2 H 0.005577 -0.000125 0.005151 -0.000045 -0.000168 -0.000144 3 C 0.538863 -0.039222 -0.029367 0.001709 0.000809 -0.031818 4 H -0.048888 -0.006821 -0.000144 -0.000004 0.000013 0.005151 5 C -0.022523 0.000205 0.381305 -0.038409 -0.031109 -0.033532 6 H 0.000205 -0.000003 -0.045513 -0.000810 -0.000899 0.004806 7 C 4.979784 0.364986 -0.033532 0.001985 0.001458 0.381304 8 H 0.364986 0.562648 0.004806 -0.000103 -0.000129 -0.045513 9 C -0.033532 0.004806 5.081260 0.376815 0.360087 0.321512 10 H 0.001985 -0.000103 0.376815 0.572292 -0.035938 -0.032830 11 H 0.001458 -0.000129 0.360087 -0.035938 0.544451 -0.026268 12 C 0.381304 -0.045513 0.321512 -0.032830 -0.026268 5.081262 13 H -0.031109 -0.000898 -0.026268 0.003827 -0.008526 0.360087 14 H -0.038408 -0.000810 -0.032829 -0.012212 0.003827 0.376815 15 C -0.016543 0.001322 -0.004649 0.001864 -0.008217 -0.009482 16 H 0.000915 -0.000033 0.000908 -0.000035 0.000148 0.000096 17 C 0.099025 -0.011801 -0.009481 0.000118 0.000913 -0.004649 18 H -0.010208 -0.000684 0.000096 0.000005 -0.000021 0.000908 19 O 0.000013 0.000000 -0.003707 -0.000021 0.004245 0.000024 20 O -0.000623 0.002158 0.000024 -0.000001 -0.000013 -0.003707 21 O -0.001347 0.000042 0.001221 0.000040 -0.000003 0.001221 22 C -0.000146 -0.000007 -0.004081 0.000185 0.007960 0.000600 23 C -0.001985 -0.000329 0.000600 -0.000058 -0.000192 -0.004081 13 14 15 16 17 18 1 C 0.000809 0.001709 -0.010273 -0.004738 -0.028570 -0.000017 2 H 0.000013 -0.000004 0.000789 0.000777 -0.000162 -0.000002 3 C 0.003525 -0.006105 -0.028570 -0.000017 -0.010274 -0.004738 4 H -0.000168 -0.000045 -0.000162 -0.000002 0.000789 0.000777 5 C 0.001458 0.001986 0.099022 -0.010207 -0.016542 0.000915 6 H -0.000129 -0.000103 -0.011800 -0.000684 0.001322 -0.000033 7 C -0.031109 -0.038408 -0.016543 0.000915 0.099025 -0.010208 8 H -0.000898 -0.000810 0.001322 -0.000033 -0.011801 -0.000684 9 C -0.026268 -0.032829 -0.004649 0.000908 -0.009481 0.000096 10 H 0.003827 -0.012212 0.001864 -0.000035 0.000118 0.000005 11 H -0.008526 0.003827 -0.008217 0.000148 0.000913 -0.000021 12 C 0.360087 0.376815 -0.009482 0.000096 -0.004649 0.000908 13 H 0.544452 -0.035938 0.000913 -0.000021 -0.008217 0.000148 14 H -0.035938 0.572291 0.000118 0.000005 0.001864 -0.000035 15 C 0.000913 0.000118 5.385464 0.365869 0.356868 -0.031302 16 H -0.000021 0.000005 0.365869 0.528287 -0.031302 -0.002775 17 C -0.008217 0.001864 0.356868 -0.031302 5.385469 0.365869 18 H 0.000148 -0.000035 -0.031302 -0.002775 0.365869 0.528288 19 O -0.000014 -0.000001 -0.074053 0.000190 0.003832 -0.000034 20 O 0.004245 -0.000021 0.003832 -0.000034 -0.074053 0.000190 21 O -0.000002 0.000040 -0.098225 0.002657 -0.098224 0.002657 22 C -0.000192 -0.000058 0.327337 -0.029702 -0.029128 0.004091 23 C 0.007960 0.000185 -0.029127 0.004091 0.327332 -0.029702 19 20 21 22 23 1 C 0.000156 0.000003 -0.000002 0.000629 0.000411 2 H -0.000001 0.000000 0.000000 -0.000021 0.000006 3 C 0.000003 0.000156 -0.000002 0.000411 0.000629 4 H 0.000000 -0.000001 0.000000 0.000006 -0.000021 5 C -0.000623 0.000013 -0.001347 -0.001985 -0.000146 6 H 0.002158 0.000000 0.000042 -0.000329 -0.000007 7 C 0.000013 -0.000623 -0.001347 -0.000146 -0.001985 8 H 0.000000 0.002158 0.000042 -0.000007 -0.000329 9 C -0.003707 0.000024 0.001221 -0.004081 0.000600 10 H -0.000021 -0.000001 0.000040 0.000185 -0.000058 11 H 0.004245 -0.000013 -0.000003 0.007960 -0.000192 12 C 0.000024 -0.003707 0.001221 0.000600 -0.004081 13 H -0.000014 0.004245 -0.000002 -0.000192 0.007960 14 H -0.000001 -0.000021 0.000040 -0.000058 0.000185 15 C -0.074053 0.003832 -0.098225 0.327337 -0.029127 16 H 0.000190 -0.000034 0.002657 -0.029702 0.004091 17 C 0.003832 -0.074053 -0.098224 -0.029128 0.327332 18 H -0.000034 0.000190 0.002657 0.004091 -0.029702 19 O 7.998493 -0.000030 -0.063851 0.590954 -0.000008 20 O -0.000030 7.998491 -0.063851 -0.000008 0.590955 21 O -0.063851 -0.063851 8.376182 0.209087 0.209087 22 C 0.590954 -0.000008 0.209087 4.324123 -0.024533 23 C -0.000008 0.590955 0.209087 -0.024533 4.324127 Mulliken charges: 1 1 C -0.099845 2 H 0.142426 3 C -0.099844 4 H 0.142426 5 C -0.129700 6 H 0.163750 7 C -0.129702 8 H 0.163750 9 C -0.312393 10 H 0.167730 11 H 0.184046 12 C -0.312394 13 H 0.184046 14 H 0.167731 15 C -0.220995 16 H 0.175610 17 C -0.220996 18 H 0.175610 19 O -0.457725 20 O -0.457724 21 O -0.475420 22 C 0.624808 23 C 0.624808 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042581 3 C 0.042582 5 C 0.034049 7 C 0.034048 9 C 0.039383 12 C 0.039383 15 C -0.045385 17 C -0.045387 19 O -0.457725 20 O -0.457724 21 O -0.475420 22 C 0.624808 23 C 0.624808 APT charges: 1 1 C -0.068603 2 H 0.031953 3 C -0.068599 4 H 0.031953 5 C 0.073256 6 H 0.003949 7 C 0.073244 8 H 0.003950 9 C 0.047668 10 H -0.011306 11 H 0.012524 12 C 0.047670 13 H 0.012524 14 H -0.011305 15 C -0.129748 16 H 0.019723 17 C -0.129727 18 H 0.019719 19 O -0.700609 20 O -0.700607 21 O -0.751416 22 C 1.096897 23 C 1.096890 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036650 3 C -0.036646 5 C 0.077205 7 C 0.077194 9 C 0.048886 12 C 0.048888 15 C -0.110025 17 C -0.110008 19 O -0.700609 20 O -0.700607 21 O -0.751416 22 C 1.096897 23 C 1.096890 Electronic spatial extent (au): = 1897.9440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3052 Y= 0.0001 Z= -1.6310 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4282 YY= -81.7944 ZZ= -68.4206 XY= 0.0000 XZ= -1.7987 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= -4.5800 ZZ= 8.7938 XY= 0.0000 XZ= -1.7987 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6010 YYY= 0.0008 ZZZ= 0.8654 XYY= -26.9275 XXY= -0.0007 XXZ= -10.7805 XZZ= 0.2095 YZZ= 0.0000 YYZ= -4.0827 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9051 YYYY= -844.9270 ZZZZ= -410.9032 XXXY= -0.0013 XXXZ= 8.2061 YYYX= 0.0005 YYYZ= -0.0002 ZZZX= 4.2243 ZZZY= 0.0002 XXYY= -374.7285 XXZZ= -253.6022 YYZZ= -189.1904 XXYZ= -0.0004 YYXZ= 0.9412 ZZXY= 0.0001 N-N= 8.141687268676D+02 E-N=-3.055690531899D+03 KE= 6.071047512673D+02 Exact polarizability: 125.188 0.000 122.750 4.415 0.000 86.867 Approx polarizability: 224.821 0.000 242.576 7.546 0.000 134.570 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 --- -448.4470 -13.9168 -11.8009 -0.0009 -0.0009 -0.0008 Low frequencies --- 2.9311 53.3059 109.0904 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1573150 16.5046877 7.6597571 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 -- -448.4470 53.1914 109.0859 Red. masses -- 7.7838 4.6186 5.9093 Frc consts -- 0.9223 0.0077 0.0414 IR Inten -- 5.5125 0.4093 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.02 0.04 -0.09 0.07 0.12 -0.09 -0.05 2 1 -0.20 -0.01 0.15 0.07 -0.20 0.12 0.21 -0.12 -0.09 3 6 -0.02 -0.06 -0.02 -0.04 -0.09 -0.07 -0.12 -0.09 0.05 4 1 -0.20 0.01 0.15 -0.07 -0.20 -0.12 -0.21 -0.12 0.09 5 6 0.33 0.09 -0.18 0.10 0.04 0.11 0.26 0.02 -0.11 6 1 0.19 0.07 -0.10 0.17 0.04 0.21 0.39 0.03 -0.14 7 6 0.33 -0.09 -0.18 -0.10 0.04 -0.11 -0.26 0.02 0.11 8 1 0.19 -0.07 -0.10 -0.17 0.04 -0.21 -0.39 0.03 0.14 9 6 0.01 0.00 -0.02 0.10 0.19 0.05 0.07 -0.01 -0.04 10 1 -0.11 -0.03 -0.17 0.18 0.15 0.11 0.02 -0.12 -0.15 11 1 -0.03 0.01 0.11 0.16 0.34 0.04 0.07 0.06 0.04 12 6 0.01 0.00 -0.02 -0.10 0.19 -0.05 -0.07 -0.01 0.04 13 1 -0.03 -0.01 0.11 -0.16 0.34 -0.04 -0.07 0.06 -0.04 14 1 -0.11 0.03 -0.17 -0.18 0.15 -0.11 -0.02 -0.12 0.15 15 6 -0.29 -0.08 0.24 -0.02 0.02 -0.03 -0.05 0.09 0.00 16 1 0.12 0.07 -0.04 -0.06 0.06 -0.04 0.02 0.12 -0.05 17 6 -0.29 0.08 0.24 0.02 0.02 0.03 0.05 0.09 0.00 18 1 0.12 -0.07 -0.04 0.06 0.06 0.04 -0.02 0.12 0.05 19 8 0.02 0.00 -0.01 0.02 -0.07 -0.19 -0.24 -0.01 0.10 20 8 0.02 0.00 -0.01 -0.02 -0.07 0.19 0.24 -0.01 -0.10 21 8 -0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 -0.02 0.00 22 6 -0.04 -0.01 0.02 0.01 -0.05 -0.09 -0.08 0.03 0.04 23 6 -0.04 0.01 0.02 -0.01 -0.05 0.09 0.08 0.03 -0.04 4 5 6 A A A Frequencies -- 135.6725 161.5933 181.6365 Red. masses -- 8.0304 6.4356 13.9068 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7008 0.2093 1.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.05 0.07 0.13 -0.08 -0.05 0.00 -0.03 2 1 0.02 0.00 0.09 0.12 0.16 -0.13 -0.04 0.00 -0.04 3 6 0.08 0.00 0.05 -0.07 0.13 0.08 -0.05 0.00 -0.03 4 1 0.02 0.00 0.09 -0.12 0.16 0.13 -0.04 0.00 -0.04 5 6 0.15 0.00 -0.03 0.19 0.14 -0.17 -0.06 0.01 -0.01 6 1 0.17 0.01 -0.04 0.16 0.14 -0.17 -0.05 0.01 -0.01 7 6 0.15 0.00 -0.03 -0.19 0.14 0.17 -0.06 -0.01 -0.01 8 1 0.17 -0.01 -0.04 -0.16 0.14 0.17 -0.05 -0.01 -0.01 9 6 0.25 0.00 -0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 10 1 0.28 0.00 -0.01 -0.13 0.02 -0.22 -0.12 0.00 -0.01 11 1 0.26 -0.01 -0.10 -0.06 0.05 0.07 -0.11 -0.01 0.01 12 6 0.25 0.00 -0.05 0.00 0.06 0.06 -0.11 0.00 0.00 13 1 0.26 0.01 -0.10 0.06 0.05 -0.07 -0.11 0.01 0.01 14 1 0.28 0.00 -0.01 0.13 0.02 0.22 -0.12 0.00 -0.01 15 6 0.04 0.00 -0.18 -0.07 -0.18 0.10 -0.01 0.00 0.08 16 1 0.05 -0.02 -0.17 0.07 -0.22 0.08 -0.10 -0.01 0.12 17 6 0.04 0.00 -0.18 0.07 -0.18 -0.10 -0.01 0.00 0.08 18 1 0.05 0.02 -0.17 -0.07 -0.22 -0.08 -0.10 0.01 0.12 19 8 -0.29 -0.02 0.18 0.21 -0.05 0.00 -0.18 -0.05 0.25 20 8 -0.29 0.02 0.18 -0.21 -0.05 0.00 -0.18 0.05 0.25 21 8 -0.14 0.00 -0.01 0.00 -0.05 0.00 0.58 0.00 -0.52 22 6 -0.12 -0.01 -0.02 0.07 -0.08 0.07 0.12 -0.01 -0.05 23 6 -0.12 0.01 -0.02 -0.07 -0.08 -0.07 0.12 0.01 -0.05 7 8 9 A A A Frequencies -- 223.4309 237.9259 364.2110 Red. masses -- 1.8670 3.7386 3.1230 Frc consts -- 0.0549 0.1247 0.2441 IR Inten -- 0.0025 2.1636 3.0019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 2 1 -0.09 0.06 0.06 0.40 0.00 -0.20 -0.22 0.01 0.22 3 6 0.04 0.05 -0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 4 1 0.09 0.06 -0.06 0.40 0.00 -0.20 -0.22 -0.01 0.22 5 6 -0.02 0.02 -0.02 0.07 0.00 0.09 0.11 0.02 -0.04 6 1 -0.07 0.01 -0.03 0.11 0.00 0.11 0.17 0.03 -0.08 7 6 0.02 0.02 0.02 0.07 0.00 0.09 0.11 -0.02 -0.04 8 1 0.07 0.01 0.03 0.11 0.00 0.11 0.17 -0.03 -0.08 9 6 0.16 -0.02 -0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 10 1 0.41 -0.22 0.10 -0.22 -0.02 0.04 -0.32 0.00 -0.15 11 1 0.32 0.14 -0.30 -0.16 0.01 0.27 -0.21 0.01 0.25 12 6 -0.16 -0.02 0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 13 1 -0.32 0.14 0.30 -0.16 -0.01 0.27 -0.21 -0.01 0.25 14 1 -0.41 -0.22 -0.10 -0.22 0.02 0.04 -0.32 0.00 -0.15 15 6 0.02 -0.02 -0.01 -0.03 0.00 -0.03 0.09 -0.01 -0.14 16 1 0.02 -0.02 -0.02 -0.06 -0.01 -0.01 0.11 0.00 -0.15 17 6 -0.02 -0.02 0.01 -0.03 0.00 -0.03 0.09 0.01 -0.14 18 1 -0.02 -0.02 0.02 -0.06 0.01 -0.01 0.11 0.00 -0.15 19 8 0.00 -0.01 0.04 -0.07 -0.02 -0.06 0.04 0.02 0.05 20 8 0.00 -0.01 -0.04 -0.07 0.02 -0.06 0.04 -0.02 0.05 21 8 0.00 0.00 0.00 -0.03 0.00 -0.05 -0.05 0.00 -0.02 22 6 0.01 -0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 23 6 -0.01 -0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 10 11 12 A A A Frequencies -- 406.8908 414.2848 527.9578 Red. masses -- 9.8375 5.9033 3.6640 Frc consts -- 0.9596 0.5970 0.6017 IR Inten -- 7.9809 0.1999 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.08 -0.07 0.00 0.10 0.21 0.13 -0.03 2 1 0.18 -0.01 -0.15 -0.14 -0.04 0.18 0.48 0.07 -0.18 3 6 0.06 0.00 -0.08 0.07 0.00 -0.10 -0.21 0.13 0.03 4 1 0.18 0.01 -0.15 0.14 -0.04 -0.18 -0.48 0.07 0.18 5 6 -0.06 0.00 0.05 0.02 -0.02 0.03 -0.01 0.01 0.14 6 1 -0.12 -0.01 0.10 -0.07 -0.03 -0.01 -0.03 0.03 -0.07 7 6 -0.06 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 -0.14 8 1 -0.12 0.01 0.10 0.07 -0.03 0.01 0.03 0.03 0.07 9 6 0.04 0.00 0.03 0.03 -0.10 0.04 0.03 -0.12 0.14 10 1 0.12 -0.01 0.11 0.08 -0.12 0.08 0.12 -0.08 0.26 11 1 0.08 0.00 -0.08 0.07 -0.06 0.00 0.09 -0.06 0.06 12 6 0.04 0.00 0.03 -0.03 -0.10 -0.04 -0.03 -0.12 -0.14 13 1 0.08 0.00 -0.08 -0.07 -0.06 0.00 -0.09 -0.06 -0.06 14 1 0.12 0.01 0.11 -0.08 -0.12 -0.08 -0.12 -0.08 -0.26 15 6 -0.18 -0.03 -0.09 -0.26 -0.02 0.26 0.02 0.01 0.01 16 1 -0.24 0.01 -0.10 -0.22 -0.15 0.34 -0.03 -0.02 0.06 17 6 -0.18 0.03 -0.09 0.26 -0.02 -0.26 -0.02 0.01 -0.01 18 1 -0.24 -0.01 -0.10 0.22 -0.15 -0.34 0.03 -0.02 -0.06 19 8 0.26 0.23 0.26 -0.03 0.05 -0.13 0.01 -0.01 0.00 20 8 0.26 -0.23 0.26 0.03 0.05 0.13 -0.01 -0.01 0.00 21 8 -0.21 0.00 -0.24 0.00 0.05 0.00 0.00 -0.01 0.00 22 6 -0.07 0.02 -0.10 -0.13 0.07 0.11 0.01 -0.01 0.02 23 6 -0.07 -0.02 -0.10 0.13 0.07 -0.11 -0.01 -0.01 -0.02 13 14 15 A A A Frequencies -- 559.1754 592.3649 601.3760 Red. masses -- 3.5230 6.2093 4.8694 Frc consts -- 0.6490 1.2837 1.0376 IR Inten -- 0.1527 0.1999 10.0623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.21 -0.15 0.03 -0.18 -0.02 0.04 0.07 2 1 -0.21 -0.04 0.39 -0.04 -0.22 -0.08 -0.10 0.00 0.16 3 6 0.06 0.08 -0.21 -0.15 -0.03 -0.18 0.02 0.04 -0.07 4 1 0.21 -0.04 -0.39 -0.04 0.22 -0.08 0.10 0.00 -0.16 5 6 0.13 0.06 0.02 -0.01 0.33 0.02 0.05 0.02 -0.01 6 1 0.00 0.05 -0.07 -0.04 0.32 0.09 -0.04 0.01 0.00 7 6 -0.13 0.06 -0.02 -0.01 -0.33 0.02 -0.05 0.02 0.01 8 1 0.00 0.05 0.07 -0.04 -0.32 0.09 0.04 0.01 0.00 9 6 0.01 -0.11 0.08 0.06 0.06 0.20 0.01 -0.03 0.01 10 1 -0.18 -0.07 -0.09 0.14 -0.12 0.20 -0.07 -0.01 -0.06 11 1 -0.06 -0.12 0.27 0.10 -0.04 -0.03 -0.03 -0.03 0.10 12 6 -0.01 -0.11 -0.08 0.06 -0.06 0.20 -0.01 -0.02 -0.01 13 1 0.06 -0.12 -0.27 0.10 0.04 -0.03 0.03 -0.03 -0.10 14 1 0.18 -0.07 0.09 0.14 0.12 0.20 0.07 -0.01 0.06 15 6 0.00 0.06 -0.06 0.05 -0.02 -0.04 0.21 -0.12 0.04 16 1 -0.04 0.16 -0.13 0.07 0.02 -0.09 0.40 -0.33 0.13 17 6 0.00 0.06 0.06 0.05 0.02 -0.04 -0.21 -0.12 -0.04 18 1 0.04 0.16 0.13 0.07 -0.02 -0.09 -0.40 -0.33 -0.13 19 8 0.04 0.00 0.06 0.00 -0.09 0.02 -0.14 -0.06 -0.12 20 8 -0.04 0.00 -0.06 0.00 0.09 0.02 0.14 -0.06 0.12 21 8 0.00 -0.05 0.00 -0.04 0.00 0.02 0.00 0.13 0.00 22 6 0.03 -0.04 -0.06 0.06 -0.07 -0.05 0.15 0.11 0.10 23 6 -0.03 -0.04 0.06 0.06 0.07 -0.05 -0.15 0.11 -0.10 16 17 18 A A A Frequencies -- 627.5824 708.7074 732.6307 Red. masses -- 9.6922 7.9175 5.8745 Frc consts -- 2.2491 2.3430 1.8578 IR Inten -- 3.0286 26.6659 5.3528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.03 -0.05 -0.04 -0.01 0.04 0.01 -0.02 2 1 0.04 -0.07 -0.05 -0.07 -0.01 -0.01 -0.23 -0.01 0.18 3 6 -0.06 0.00 -0.03 0.05 -0.04 0.01 0.04 -0.01 -0.02 4 1 0.04 0.07 -0.05 0.07 -0.01 0.01 -0.23 0.01 0.18 5 6 0.02 0.13 -0.01 -0.03 0.01 -0.01 0.00 -0.04 0.01 6 1 0.13 0.14 -0.05 0.16 0.04 -0.08 -0.22 -0.08 0.15 7 6 0.02 -0.13 -0.01 0.03 0.01 0.01 0.00 0.04 0.01 8 1 0.13 -0.14 -0.05 -0.16 0.04 0.08 -0.22 0.08 0.15 9 6 0.02 0.02 0.07 -0.01 0.00 -0.01 -0.03 0.01 -0.02 10 1 0.00 -0.03 0.03 0.06 -0.01 0.05 0.02 -0.03 0.02 11 1 0.01 -0.05 0.03 0.02 0.00 -0.09 0.01 0.06 -0.06 12 6 0.02 -0.02 0.07 0.01 0.00 0.01 -0.03 -0.01 -0.02 13 1 0.01 0.05 0.03 -0.02 0.00 0.09 0.01 -0.06 -0.06 14 1 0.00 0.03 0.03 -0.06 -0.01 -0.05 0.02 0.03 0.02 15 6 0.00 0.05 -0.06 0.13 0.35 0.15 -0.06 -0.02 0.07 16 1 0.25 -0.22 0.07 -0.01 0.28 0.26 -0.30 -0.01 0.16 17 6 0.00 -0.05 -0.06 -0.13 0.35 -0.15 -0.06 0.02 0.07 18 1 0.25 0.22 0.07 0.01 0.28 -0.26 -0.30 0.01 0.16 19 8 -0.10 0.36 -0.08 0.10 -0.17 0.01 -0.09 0.03 0.05 20 8 -0.10 -0.36 -0.08 -0.10 -0.17 -0.01 -0.09 -0.03 0.05 21 8 0.21 0.00 0.12 0.00 -0.11 0.00 -0.08 0.00 0.19 22 6 -0.03 0.35 0.07 0.09 -0.04 0.28 0.28 0.07 -0.28 23 6 -0.03 -0.35 0.07 -0.09 -0.04 -0.28 0.28 -0.07 -0.28 19 20 21 A A A Frequencies -- 744.2748 764.9700 827.1882 Red. masses -- 1.1994 7.0366 1.3151 Frc consts -- 0.3915 2.4261 0.5302 IR Inten -- 54.4150 5.6999 9.2251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 -0.04 -0.03 -0.03 -0.01 0.00 0.00 2 1 0.37 0.07 -0.30 0.06 0.02 -0.13 0.01 0.07 -0.07 3 6 -0.05 0.01 0.05 0.04 -0.03 0.03 -0.01 0.00 0.00 4 1 0.37 -0.07 -0.30 -0.06 0.02 0.13 0.01 -0.07 -0.07 5 6 0.00 0.02 0.00 -0.03 0.03 0.01 0.01 -0.06 -0.03 6 1 0.38 0.09 -0.23 0.14 0.05 -0.05 0.02 -0.06 -0.08 7 6 0.00 -0.02 0.00 0.03 0.03 -0.01 0.01 0.06 -0.03 8 1 0.38 -0.09 -0.23 -0.14 0.05 0.05 0.02 0.06 -0.08 9 6 -0.01 -0.01 -0.02 -0.04 -0.01 0.02 -0.05 -0.04 0.06 10 1 0.04 -0.01 0.03 0.05 0.00 0.12 0.24 -0.28 0.25 11 1 0.02 0.01 -0.07 0.01 -0.02 -0.14 0.15 0.21 -0.21 12 6 -0.01 0.01 -0.02 0.04 -0.01 -0.02 -0.05 0.04 0.06 13 1 0.02 -0.01 -0.07 -0.01 -0.02 0.14 0.15 -0.21 -0.21 14 1 0.04 0.01 0.03 -0.05 0.00 -0.12 0.24 0.28 0.25 15 6 -0.01 0.01 0.02 -0.12 0.03 0.18 -0.02 -0.02 -0.01 16 1 -0.19 -0.01 0.10 -0.30 0.07 0.23 0.32 0.08 -0.22 17 6 -0.01 -0.01 0.02 0.12 0.03 -0.18 -0.02 0.02 -0.01 18 1 -0.19 0.01 0.10 0.30 0.07 -0.23 0.32 -0.08 -0.22 19 8 0.00 0.00 0.01 -0.07 -0.05 0.07 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.07 -0.05 -0.07 0.00 0.00 0.00 21 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 22 6 0.03 0.00 -0.03 0.36 0.04 -0.27 0.01 0.00 -0.01 23 6 0.03 0.00 -0.03 -0.36 0.04 0.27 0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 838.1812 838.6158 873.7665 Red. masses -- 2.4910 1.6048 1.4845 Frc consts -- 1.0311 0.6650 0.6678 IR Inten -- 0.5351 0.6086 8.0499 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.05 -0.10 -0.04 0.01 0.02 -0.01 -0.04 2 1 0.02 -0.04 0.11 0.16 0.01 -0.20 -0.28 -0.04 0.19 3 6 0.05 -0.01 0.05 0.10 -0.04 -0.01 0.02 0.01 -0.04 4 1 0.02 0.04 0.11 -0.16 0.01 0.20 -0.28 0.04 0.19 5 6 0.03 0.09 0.06 -0.02 0.08 0.01 0.01 -0.02 -0.04 6 1 0.01 0.08 0.27 0.50 0.17 -0.26 0.17 0.01 -0.16 7 6 0.03 -0.09 0.06 0.02 0.08 -0.01 0.01 0.02 -0.04 8 1 0.01 -0.08 0.27 -0.50 0.17 0.26 0.17 -0.01 -0.16 9 6 -0.10 0.16 -0.12 -0.03 -0.03 0.05 -0.02 -0.03 0.05 10 1 0.19 -0.13 0.04 0.07 -0.04 0.15 0.11 -0.18 0.12 11 1 0.08 0.42 -0.31 0.02 -0.03 -0.10 0.08 0.10 -0.08 12 6 -0.10 -0.16 -0.12 0.03 -0.03 -0.05 -0.02 0.03 0.05 13 1 0.08 -0.42 -0.31 -0.02 -0.03 0.10 0.08 -0.10 -0.08 14 1 0.19 0.13 0.04 -0.07 -0.04 -0.15 0.11 0.18 0.12 15 6 0.01 0.00 0.00 0.04 -0.03 -0.03 0.07 0.02 0.04 16 1 -0.04 -0.03 0.04 -0.10 -0.08 0.07 -0.35 -0.10 0.30 17 6 0.01 0.00 0.00 -0.04 -0.03 0.03 0.07 -0.02 0.04 18 1 -0.04 0.03 0.04 0.10 -0.08 -0.07 -0.35 0.10 0.30 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 21 8 0.00 0.00 -0.01 0.00 0.04 0.00 -0.05 0.00 -0.06 22 6 -0.02 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.01 0.02 23 6 -0.02 0.00 0.02 0.04 -0.02 0.00 -0.03 -0.01 0.02 25 26 27 A A A Frequencies -- 893.1474 897.7666 910.5079 Red. masses -- 3.7171 3.8675 2.6987 Frc consts -- 1.7470 1.8366 1.3182 IR Inten -- 2.8182 102.1603 17.0247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 2 1 0.12 0.01 -0.08 0.08 -0.12 0.10 -0.15 0.21 -0.10 3 6 -0.02 0.00 0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 4 1 0.12 -0.01 -0.08 -0.08 -0.12 -0.10 0.15 0.21 0.10 5 6 -0.02 0.01 0.03 0.00 0.04 0.04 0.02 -0.10 -0.08 6 1 -0.03 0.01 0.05 -0.09 0.02 0.13 -0.01 -0.10 -0.19 7 6 -0.02 -0.01 0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 8 1 -0.03 -0.01 0.05 0.09 0.02 -0.13 0.01 -0.10 0.19 9 6 0.01 0.02 -0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 10 1 -0.05 0.10 -0.05 -0.08 -0.09 -0.24 0.06 0.16 0.24 11 1 -0.04 -0.07 0.02 -0.06 -0.12 -0.04 0.09 0.24 0.21 12 6 0.01 -0.02 -0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 13 1 -0.04 0.07 0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 14 1 -0.05 -0.10 -0.05 0.08 -0.09 0.24 -0.06 0.16 -0.24 15 6 0.15 0.01 0.19 0.01 0.03 -0.02 -0.06 0.01 -0.02 16 1 0.54 0.22 -0.10 -0.46 -0.01 0.18 0.16 0.18 -0.23 17 6 0.15 -0.01 0.19 -0.01 0.03 0.02 0.06 0.01 0.02 18 1 0.54 -0.22 -0.10 0.46 -0.01 -0.18 -0.16 0.18 0.23 19 8 -0.04 0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 20 8 -0.04 -0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 21 8 -0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.17 0.00 22 6 0.02 0.05 -0.05 -0.04 -0.12 -0.04 0.01 -0.05 0.01 23 6 0.02 -0.05 -0.05 0.04 -0.12 0.04 -0.01 -0.05 -0.01 28 29 30 A A A Frequencies -- 957.0660 981.1366 985.6687 Red. masses -- 1.4994 1.7818 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9229 8.9332 1.2094 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.04 -0.04 -0.13 0.01 -0.04 -0.05 2 1 -0.12 0.11 0.03 -0.54 -0.12 0.34 -0.23 -0.11 0.16 3 6 -0.01 0.03 0.01 -0.04 -0.04 0.13 0.01 0.04 -0.05 4 1 0.12 0.11 -0.03 0.54 -0.12 -0.34 -0.23 0.11 0.16 5 6 0.01 -0.08 -0.04 0.00 0.09 0.00 -0.04 -0.03 0.06 6 1 0.05 -0.06 -0.15 0.02 0.09 0.05 0.52 0.06 -0.10 7 6 -0.01 -0.08 0.04 0.00 0.09 0.00 -0.04 0.03 0.06 8 1 -0.05 -0.06 0.15 -0.02 0.09 -0.05 0.52 -0.06 -0.10 9 6 0.04 0.02 0.02 -0.01 -0.03 0.07 0.01 0.05 -0.01 10 1 -0.04 0.10 -0.03 0.04 -0.07 0.12 -0.01 0.18 0.03 11 1 0.01 0.11 0.18 0.03 -0.04 -0.05 -0.02 0.00 0.02 12 6 -0.04 0.02 -0.02 0.01 -0.03 -0.07 0.01 -0.05 -0.01 13 1 -0.01 0.11 -0.18 -0.03 -0.04 0.05 -0.02 0.00 0.02 14 1 0.04 0.10 0.03 -0.04 -0.07 -0.12 -0.01 -0.18 0.03 15 6 0.08 0.01 0.01 0.01 0.00 -0.01 -0.03 0.01 0.01 16 1 -0.42 -0.22 0.38 -0.05 -0.04 0.04 0.12 0.17 -0.17 17 6 -0.08 0.01 -0.01 -0.01 0.00 0.01 -0.03 -0.01 0.01 18 1 0.42 -0.22 -0.38 0.05 -0.04 -0.04 0.12 -0.17 -0.17 19 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 -0.04 0.00 0.00 0.01 0.00 0.02 0.00 0.02 22 6 -0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 23 6 0.03 0.00 0.04 0.01 0.00 0.00 0.00 0.01 -0.01 31 32 33 A A A Frequencies -- 1023.5617 1026.6430 1054.1581 Red. masses -- 1.6777 2.5313 1.8297 Frc consts -- 1.0356 1.5719 1.1980 IR Inten -- 3.3622 5.1336 5.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.04 -0.11 -0.09 -0.05 -0.02 -0.01 -0.05 2 1 0.19 0.03 -0.29 0.08 -0.04 -0.24 -0.05 0.00 -0.03 3 6 0.08 -0.06 0.04 -0.11 0.09 -0.05 0.02 -0.01 0.05 4 1 -0.19 0.03 0.29 0.08 0.04 -0.24 0.05 0.00 0.03 5 6 0.04 0.08 -0.04 0.06 -0.12 -0.03 -0.08 0.02 0.06 6 1 -0.47 -0.01 0.29 0.03 -0.17 0.33 0.21 0.07 -0.11 7 6 -0.04 0.08 0.04 0.06 0.12 -0.03 0.08 0.02 -0.06 8 1 0.47 -0.01 -0.29 0.03 0.17 0.33 -0.21 0.07 0.11 9 6 0.05 -0.03 0.07 0.03 0.14 0.06 0.15 -0.01 -0.01 10 1 -0.04 -0.03 -0.03 0.00 0.14 0.02 -0.22 0.06 -0.36 11 1 0.03 -0.02 0.14 0.04 0.31 0.25 -0.04 -0.12 0.39 12 6 -0.05 -0.03 -0.07 0.03 -0.14 0.06 -0.15 -0.01 0.01 13 1 -0.03 -0.02 -0.14 0.04 -0.31 0.25 0.04 -0.12 -0.39 14 1 0.04 -0.03 0.03 0.00 -0.14 0.02 0.22 0.06 0.36 15 6 0.03 0.01 0.00 0.02 -0.02 -0.01 -0.02 0.00 0.03 16 1 -0.08 -0.06 0.10 -0.05 -0.17 0.14 0.20 0.03 -0.07 17 6 -0.03 0.01 0.00 0.02 0.02 -0.01 0.02 0.00 -0.03 18 1 0.08 -0.06 -0.10 -0.05 0.17 0.14 -0.20 0.03 0.07 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 -0.01 23 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1068.8552 1074.9407 1114.3536 Red. masses -- 1.2653 2.3385 1.7270 Frc consts -- 0.8517 1.5920 1.2635 IR Inten -- 9.0317 17.8873 0.9172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.01 0.00 0.02 0.05 0.10 0.03 2 1 0.04 -0.02 -0.03 0.01 -0.02 0.04 -0.14 0.44 -0.07 3 6 -0.01 0.01 0.01 -0.01 0.00 -0.02 0.05 -0.10 0.03 4 1 0.04 0.02 -0.03 -0.01 -0.02 -0.04 -0.14 -0.44 -0.07 5 6 0.01 0.00 -0.03 0.01 0.00 -0.01 -0.05 0.01 -0.06 6 1 -0.13 -0.02 0.03 -0.03 -0.01 -0.02 -0.08 0.04 -0.35 7 6 0.01 0.00 -0.03 -0.01 0.00 0.01 -0.05 -0.01 -0.06 8 1 -0.13 0.02 0.03 0.03 -0.01 0.02 -0.08 -0.04 -0.35 9 6 0.01 0.02 0.02 -0.03 0.00 0.00 0.02 0.11 0.05 10 1 -0.01 -0.06 -0.03 0.05 -0.02 0.07 0.01 0.27 0.11 11 1 0.02 0.09 0.06 0.01 0.04 -0.08 0.01 0.15 0.12 12 6 0.01 -0.02 0.02 0.03 0.00 0.00 0.02 -0.11 0.05 13 1 0.02 -0.09 0.06 -0.01 0.04 0.08 0.01 -0.15 0.12 14 1 -0.01 0.06 -0.03 -0.05 -0.02 -0.07 0.01 -0.27 0.11 15 6 0.02 0.08 0.02 0.07 0.06 0.13 0.00 0.00 0.00 16 1 -0.29 0.56 -0.23 0.60 -0.20 0.14 0.01 -0.02 0.01 17 6 0.02 -0.08 0.02 -0.07 0.06 -0.13 0.00 0.00 0.00 18 1 -0.29 -0.56 -0.23 -0.60 -0.20 -0.14 0.01 0.02 0.01 19 8 0.00 0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 21 8 0.03 0.00 0.03 0.00 0.02 0.00 0.00 0.00 0.00 22 6 -0.03 -0.01 -0.01 -0.10 -0.08 -0.13 0.00 0.00 0.00 23 6 -0.03 0.01 -0.01 0.10 -0.08 0.13 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4759 1186.6439 1233.3476 Red. masses -- 1.1872 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6785 2.1337 7.9116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.02 -0.01 0.02 -0.01 0.00 -0.02 0.01 2 1 -0.17 0.35 -0.15 -0.18 0.40 -0.16 0.08 -0.19 0.07 3 6 0.02 0.03 0.02 -0.01 -0.02 -0.01 0.00 0.02 0.01 4 1 0.17 0.35 0.15 -0.18 -0.40 -0.16 0.08 0.19 0.07 5 6 0.05 -0.03 0.05 0.02 0.00 0.01 0.04 -0.01 -0.02 6 1 0.28 -0.05 0.47 0.16 -0.02 0.36 -0.12 -0.03 -0.05 7 6 -0.05 -0.03 -0.05 0.02 0.00 0.01 0.04 0.01 -0.02 8 1 -0.28 -0.05 -0.47 0.16 0.02 0.36 -0.12 0.03 -0.05 9 6 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.04 0.01 0.00 10 1 0.00 -0.11 -0.04 0.02 0.00 0.04 0.11 0.43 0.36 11 1 -0.01 -0.05 -0.04 -0.05 -0.27 -0.19 -0.06 -0.22 -0.21 12 6 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.04 -0.01 0.00 13 1 0.01 -0.05 0.04 -0.05 0.27 -0.19 -0.06 0.22 -0.21 14 1 0.00 -0.11 0.04 0.02 0.00 0.04 0.11 -0.43 0.36 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 16 1 0.02 -0.02 0.01 -0.07 0.06 -0.02 -0.07 0.04 -0.02 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 18 1 -0.02 -0.02 -0.01 -0.07 -0.06 -0.02 -0.07 -0.04 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 23 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 40 41 42 A A A Frequencies -- 1267.6261 1288.9931 1317.1744 Red. masses -- 7.3458 1.0896 2.0470 Frc consts -- 6.9546 1.0667 2.0925 IR Inten -- 296.2878 1.8953 7.0167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 0.00 0.00 0.01 0.05 -0.06 0.05 2 1 0.03 -0.03 -0.02 -0.02 0.03 0.00 0.09 -0.14 0.09 3 6 -0.03 -0.02 -0.01 0.00 0.00 -0.01 0.05 0.06 0.05 4 1 0.03 0.03 -0.02 0.02 0.03 0.00 0.09 0.14 0.09 5 6 0.04 -0.01 0.04 0.02 0.00 -0.01 -0.05 -0.02 -0.10 6 1 -0.10 -0.02 -0.08 0.00 -0.01 0.03 0.04 -0.01 -0.01 7 6 0.04 0.01 0.04 -0.02 0.00 0.01 -0.05 0.02 -0.10 8 1 -0.10 0.02 -0.08 0.00 -0.01 -0.03 0.04 0.01 -0.01 9 6 -0.02 -0.03 -0.02 0.05 0.00 -0.01 0.01 0.12 0.08 10 1 0.02 0.27 0.16 0.04 0.48 0.21 -0.05 -0.28 -0.19 11 1 0.01 0.04 -0.03 -0.07 -0.43 -0.15 -0.08 -0.42 -0.30 12 6 -0.02 0.03 -0.02 -0.05 0.00 0.01 0.01 -0.12 0.08 13 1 0.01 -0.04 -0.03 0.07 -0.43 0.15 -0.08 0.42 -0.30 14 1 0.02 -0.27 0.16 -0.04 0.48 -0.21 -0.05 0.28 -0.19 15 6 0.13 -0.08 0.10 0.00 0.00 -0.01 -0.01 0.03 0.02 16 1 0.15 -0.21 0.21 0.01 -0.03 0.02 0.12 -0.08 0.06 17 6 0.13 0.08 0.10 0.00 0.00 0.01 -0.01 -0.03 0.02 18 1 0.15 0.21 0.21 -0.01 -0.03 -0.02 0.12 0.08 0.06 19 8 0.03 0.08 0.03 0.00 0.00 0.00 0.01 0.00 0.01 20 8 0.03 -0.08 0.03 0.00 0.00 0.00 0.01 0.00 0.01 21 8 0.18 0.00 0.18 0.00 0.00 0.00 0.01 0.00 0.02 22 6 -0.29 -0.17 -0.28 0.00 0.00 0.00 -0.02 -0.02 -0.04 23 6 -0.29 0.17 -0.28 0.00 0.00 0.00 -0.02 0.02 -0.04 43 44 45 A A A Frequencies -- 1342.3233 1369.9644 1405.9605 Red. masses -- 1.7266 1.3202 1.5946 Frc consts -- 1.8330 1.4599 1.8572 IR Inten -- 1.3377 1.0244 2.1892 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.03 -0.02 -0.01 0.06 0.00 2 1 -0.02 0.03 0.00 0.11 -0.24 0.09 0.20 -0.38 0.15 3 6 -0.01 0.00 0.00 0.02 0.03 0.02 0.01 0.06 0.00 4 1 0.02 0.03 0.00 -0.11 -0.24 -0.09 -0.20 -0.38 -0.15 5 6 0.01 0.00 0.00 -0.02 0.01 -0.03 -0.04 -0.04 -0.09 6 1 0.00 0.00 0.02 0.16 0.01 0.29 0.20 -0.05 0.30 7 6 -0.01 0.00 0.00 0.02 0.01 0.03 0.04 -0.04 0.09 8 1 0.00 0.00 -0.02 -0.16 0.01 -0.29 -0.20 -0.05 -0.30 9 6 0.00 0.00 0.00 -0.01 -0.08 -0.06 0.03 0.05 0.09 10 1 0.01 0.03 0.02 0.04 0.30 0.18 -0.05 -0.19 -0.11 11 1 -0.01 -0.04 -0.01 0.06 0.34 0.23 -0.01 -0.24 -0.14 12 6 0.00 0.00 0.00 0.01 -0.08 0.06 -0.03 0.05 -0.09 13 1 0.01 -0.04 0.01 -0.06 0.34 -0.23 0.01 -0.24 0.14 14 1 -0.01 0.03 -0.02 -0.04 0.30 -0.18 0.05 -0.19 0.11 15 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 0.58 -0.26 0.00 0.01 0.00 -0.02 0.00 0.01 17 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 0.58 0.26 0.00 0.01 0.00 0.02 0.00 -0.01 19 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.3058 1479.2860 1523.9888 Red. masses -- 2.9884 1.9503 1.1302 Frc consts -- 3.6020 2.5145 1.5466 IR Inten -- 19.7266 3.0454 8.9315 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.02 -0.03 -0.08 -0.04 -0.03 0.02 -0.02 2 1 -0.07 0.10 -0.02 -0.18 0.20 -0.16 0.02 -0.09 0.02 3 6 0.03 0.07 0.02 -0.03 0.08 -0.04 0.03 0.02 0.02 4 1 -0.07 -0.10 -0.02 -0.18 -0.20 -0.16 -0.02 -0.09 -0.02 5 6 -0.01 0.06 -0.07 0.09 -0.01 0.13 0.02 -0.01 0.01 6 1 0.03 0.03 0.27 -0.30 -0.01 -0.44 -0.02 -0.01 -0.03 7 6 -0.01 -0.06 -0.07 0.09 0.01 0.13 -0.02 -0.01 -0.01 8 1 0.03 -0.03 0.27 -0.30 0.01 -0.44 0.02 -0.01 0.03 9 6 -0.01 -0.07 -0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.04 10 1 0.02 0.23 0.16 0.00 -0.12 -0.09 0.35 -0.23 0.23 11 1 0.06 0.20 0.13 -0.05 -0.15 -0.14 -0.25 -0.22 0.38 12 6 -0.01 0.07 -0.01 -0.01 -0.04 -0.02 0.01 0.04 0.04 13 1 0.06 -0.20 0.13 -0.05 0.15 -0.14 0.25 -0.22 -0.38 14 1 0.02 -0.23 0.16 0.00 0.12 -0.09 -0.35 -0.23 -0.23 15 6 -0.05 0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 16 1 0.32 -0.17 0.22 0.07 -0.03 0.06 0.00 0.00 0.00 17 6 -0.05 -0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 18 1 0.32 0.17 0.22 0.07 0.03 0.06 0.00 0.00 0.00 19 8 0.02 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.02 0.02 0.01 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6970 1557.5854 1589.4204 Red. masses -- 1.8617 1.6771 3.1815 Frc consts -- 2.5869 2.3972 4.7354 IR Inten -- 8.6108 0.7796 10.5014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 -0.03 -0.04 0.13 -0.03 -0.14 0.11 -0.14 2 1 0.12 -0.15 0.08 0.10 -0.13 0.06 0.09 -0.42 0.04 3 6 -0.04 -0.15 -0.03 -0.04 -0.13 -0.03 0.14 0.11 0.14 4 1 0.12 0.15 0.08 0.10 0.13 0.06 -0.09 -0.42 -0.04 5 6 0.02 -0.05 0.02 0.03 -0.05 0.03 0.13 -0.07 0.15 6 1 0.06 -0.05 0.02 0.04 -0.06 0.02 -0.13 -0.09 -0.23 7 6 0.02 0.05 0.02 0.03 0.05 0.03 -0.13 -0.07 -0.15 8 1 0.06 0.05 0.02 0.04 0.06 0.02 0.13 -0.09 0.23 9 6 -0.01 0.05 -0.04 0.01 0.00 0.05 -0.02 0.00 -0.02 10 1 0.31 -0.26 0.18 -0.32 0.15 -0.25 -0.15 0.10 -0.11 11 1 -0.23 -0.24 0.31 0.21 0.13 -0.42 0.09 0.04 -0.28 12 6 -0.01 -0.05 -0.04 0.01 0.00 0.05 0.02 0.00 0.02 13 1 -0.23 0.24 0.31 0.21 -0.13 -0.42 -0.09 0.04 0.28 14 1 0.31 0.26 0.18 -0.32 -0.15 -0.25 0.15 0.10 0.11 15 6 0.00 0.08 -0.01 0.00 0.07 -0.01 0.01 0.00 0.00 16 1 0.04 -0.03 0.08 0.02 -0.02 0.06 -0.02 0.01 0.00 17 6 0.00 -0.08 -0.01 0.00 -0.07 -0.01 -0.01 0.00 0.00 18 1 0.04 0.03 0.08 0.02 0.02 0.06 0.02 0.01 0.00 19 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 1846.8923 1905.2508 3035.2853 Red. masses -- 12.7125 12.5293 1.0748 Frc consts -- 25.5483 26.7967 5.8340 IR Inten -- 555.1521 253.7096 11.6366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.04 0.00 0.00 -0.03 0.00 0.01 0.00 0.01 0.00 7 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.04 0.00 0.00 -0.03 0.00 0.01 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 10 1 -0.02 0.00 -0.02 0.01 0.02 0.01 -0.48 -0.22 0.45 11 1 0.01 -0.02 -0.03 0.01 0.03 0.02 0.11 -0.04 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 13 1 -0.01 -0.02 0.03 0.01 -0.03 0.02 -0.11 -0.04 -0.02 14 1 0.02 0.00 0.02 0.01 -0.02 0.01 0.48 -0.22 -0.45 15 6 -0.03 0.05 -0.03 0.03 -0.04 0.02 0.00 0.00 0.00 16 1 0.04 -0.11 0.05 -0.06 0.12 -0.03 0.00 0.00 0.00 17 6 0.03 0.05 0.03 0.03 0.04 0.02 0.00 0.00 0.00 18 1 -0.04 -0.11 -0.05 -0.06 -0.12 -0.03 0.00 0.00 0.00 19 8 -0.13 0.34 -0.09 0.12 -0.32 0.08 0.00 0.00 0.00 20 8 0.13 0.34 0.09 0.12 0.32 0.08 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.03 0.00 0.03 0.00 0.00 0.00 22 6 0.23 -0.50 0.17 -0.21 0.53 -0.15 0.00 0.00 0.00 23 6 -0.23 -0.50 -0.17 -0.21 -0.53 -0.15 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4437 3102.1834 3115.4602 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1821 6.2503 IR Inten -- 28.7439 3.3899 9.6827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 -0.03 -0.02 0.04 -0.06 0.02 -0.01 -0.06 0.02 -0.01 10 1 0.47 0.21 -0.44 0.06 0.04 -0.07 0.11 0.06 -0.12 11 1 -0.17 0.06 -0.04 0.62 -0.25 0.21 0.60 -0.25 0.21 12 6 -0.03 0.02 0.04 0.06 0.02 0.01 -0.06 -0.02 -0.01 13 1 -0.17 -0.06 -0.04 -0.62 -0.25 -0.21 0.60 0.25 0.21 14 1 0.47 -0.21 -0.44 -0.06 0.04 0.07 0.11 -0.06 -0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7270 3184.8070 3195.2707 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5730 IR Inten -- 1.0198 7.2292 15.7559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.02 0.02 0.03 -0.01 -0.01 -0.02 2 1 0.32 0.32 0.46 -0.24 -0.24 -0.35 0.15 0.14 0.21 3 6 0.03 -0.03 0.04 0.02 -0.02 0.03 0.01 -0.01 0.02 4 1 -0.32 0.32 -0.46 -0.24 0.24 -0.35 -0.15 0.14 -0.21 5 6 0.00 0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 6 1 0.03 -0.29 -0.03 -0.06 0.50 0.05 -0.08 0.63 0.06 7 6 0.00 0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 8 1 -0.03 -0.29 0.03 -0.06 -0.50 0.05 0.08 0.63 -0.06 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 0.01 0.00 -0.01 11 1 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.7850 3266.1812 3279.3065 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6271 6.8491 6.9619 IR Inten -- 13.3745 1.4660 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.25 0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.25 -0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 0.48 0.05 0.00 0.01 0.00 0.00 0.01 0.00 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.48 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 16 1 0.00 0.00 0.00 0.20 0.42 0.53 0.20 0.42 0.53 17 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 18 1 0.00 0.00 0.00 -0.20 0.42 -0.53 0.20 -0.42 0.53 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.146752104.294922731.85980 X 1.00000 0.00000 -0.00015 Y 0.00000 1.00000 0.00000 Z 0.00015 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19587 0.85765 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475999.5 (Joules/Mol) 113.76661 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.53 156.95 195.20 232.50 261.33 (Kelvin) 321.47 342.32 524.02 585.42 596.06 759.61 804.53 852.28 865.24 902.95 1019.67 1054.09 1070.84 1100.62 1190.14 1205.95 1206.58 1257.15 1285.04 1291.68 1310.02 1377.00 1411.63 1418.16 1472.68 1477.11 1516.70 1537.84 1546.60 1603.30 1699.88 1707.31 1774.51 1823.83 1854.57 1895.12 1931.30 1971.07 2022.86 2057.89 2128.36 2192.68 2209.52 2241.02 2286.82 2657.26 2741.23 4367.09 4391.78 4463.34 4482.45 4566.28 4582.22 4597.28 4606.65 4699.30 4718.18 Zero-point correction= 0.181299 (Hartree/Particle) Thermal correction to Energy= 0.191650 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498012 Sum of electronic and thermal Energies= -612.487661 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.485 34.844 28.095 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.613 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192116D-66 -66.716436 -153.620271 Total V=0 0.473121D+17 16.674972 38.395543 Vib (Bot) 0.195098D-80 -80.709746 -185.841059 Vib (Bot) 1 0.388516D+01 0.589409 1.357165 Vib (Bot) 2 0.187789D+01 0.273670 0.630149 Vib (Bot) 3 0.150045D+01 0.176221 0.405764 Vib (Bot) 4 0.125046D+01 0.097070 0.223512 Vib (Bot) 5 0.110516D+01 0.043424 0.099988 Vib (Bot) 6 0.884020D+00 -0.053538 -0.123275 Vib (Bot) 7 0.824902D+00 -0.083598 -0.192491 Vib (Bot) 8 0.501838D+00 -0.299437 -0.689479 Vib (Bot) 9 0.435824D+00 -0.360689 -0.830516 Vib (Bot) 10 0.425681D+00 -0.370915 -0.854064 Vib (Bot) 11 0.303496D+00 -0.517847 -1.192387 Vib (Bot) 12 0.278173D+00 -0.555686 -1.279514 Vib (Bot) 13 0.254051D+00 -0.595078 -1.370219 Vib (Bot) 14 0.247945D+00 -0.605644 -1.394547 Vib (V=0) 0.480465D+03 2.681662 6.174755 Vib (V=0) 1 0.441720D+01 0.645147 1.485507 Vib (V=0) 2 0.244332D+01 0.387980 0.893356 Vib (V=0) 3 0.208156D+01 0.318390 0.733120 Vib (V=0) 4 0.184672D+01 0.266401 0.613411 Vib (V=0) 5 0.171300D+01 0.233758 0.538247 Vib (V=0) 6 0.151562D+01 0.180591 0.415827 Vib (V=0) 7 0.146461D+01 0.165721 0.381586 Vib (V=0) 8 0.120841D+01 0.082213 0.189303 Vib (V=0) 9 0.116328D+01 0.065685 0.151245 Vib (V=0) 10 0.115666D+01 0.063206 0.145538 Vib (V=0) 11 0.108490D+01 0.035390 0.081489 Vib (V=0) 12 0.107217D+01 0.030264 0.069686 Vib (V=0) 13 0.106084D+01 0.025650 0.059062 Vib (V=0) 14 0.105810D+01 0.024527 0.056476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105437D+07 6.022995 13.868458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003738 0.000007745 -0.000006021 2 1 -0.000002021 -0.000001557 -0.000000745 3 6 -0.000002983 -0.000007429 -0.000006056 4 1 -0.000002019 0.000001605 -0.000000751 5 6 -0.000005665 0.000000634 0.000003545 6 1 0.000005077 -0.000001285 -0.000000997 7 6 -0.000006633 -0.000000917 0.000003743 8 1 0.000005342 0.000001198 -0.000001238 9 6 -0.000000486 -0.000000169 0.000000170 10 1 -0.000002047 -0.000000956 0.000000792 11 1 -0.000003729 0.000003430 -0.000002968 12 6 -0.000000148 0.000000144 -0.000000010 13 1 -0.000003787 -0.000003332 -0.000002753 14 1 -0.000002255 0.000000978 0.000000762 15 6 0.000007543 -0.000008279 -0.000000549 16 1 0.000006166 0.000004786 -0.000002839 17 6 0.000008788 0.000008269 -0.000000870 18 1 0.000005859 -0.000004760 -0.000002381 19 8 -0.000001552 0.000006005 0.000009309 20 8 -0.000001408 -0.000005857 0.000009401 21 8 0.000014941 -0.000000341 -0.000008703 22 6 -0.000007051 -0.000012064 0.000004815 23 6 -0.000008194 0.000012152 0.000004346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014941 RMS 0.000005212 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008276 RMS 0.000002927 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02457 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02284 0.02597 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05816 Eigenvalues --- 0.06218 0.07299 0.07360 0.08268 0.08858 Eigenvalues --- 0.09445 0.10768 0.11293 0.11882 0.11937 Eigenvalues --- 0.13453 0.14327 0.17468 0.19094 0.23429 Eigenvalues --- 0.24004 0.25083 0.25556 0.26361 0.27710 Eigenvalues --- 0.28980 0.32630 0.33004 0.33404 0.34284 Eigenvalues --- 0.34288 0.34508 0.35676 0.35822 0.35945 Eigenvalues --- 0.35995 0.37651 0.37710 0.40605 0.41701 Eigenvalues --- 0.44486 0.90754 0.91720 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D12 1 0.56493 0.56492 -0.14568 0.14568 0.13616 D9 D35 D19 D15 D6 1 -0.13616 -0.12923 0.12923 0.12453 -0.12453 Angle between quadratic step and forces= 55.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011684 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R2 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R3 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R4 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R5 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R6 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R7 2.86204 0.00000 0.00000 0.00000 0.00000 2.86205 R8 4.32858 0.00001 0.00000 -0.00003 -0.00003 4.32855 R9 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R10 2.86204 0.00000 0.00000 0.00000 0.00000 2.86205 R11 4.32853 0.00001 0.00000 0.00002 0.00002 4.32855 R12 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R13 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R14 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R15 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R16 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R17 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R18 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R19 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R20 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R21 2.79570 0.00000 0.00000 0.00000 0.00000 2.79571 R22 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R23 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R24 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 R25 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 A1 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A2 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A3 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A4 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A5 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A6 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A7 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 A8 2.08271 0.00000 0.00000 -0.00002 -0.00002 2.08270 A9 1.65426 0.00001 0.00000 0.00011 0.00011 1.65437 A10 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A11 1.71676 0.00000 0.00000 -0.00006 -0.00006 1.71670 A12 1.73076 -0.00001 0.00000 -0.00004 -0.00004 1.73072 A13 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 A14 2.08271 0.00000 0.00000 -0.00002 -0.00002 2.08270 A15 1.65427 0.00001 0.00000 0.00011 0.00011 1.65437 A16 2.02653 0.00000 0.00000 -0.00001 -0.00001 2.02652 A17 1.71676 0.00000 0.00000 -0.00007 -0.00007 1.71670 A18 1.73077 -0.00001 0.00000 -0.00005 -0.00005 1.73072 A19 1.85771 0.00000 0.00000 0.00003 0.00003 1.85773 A20 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A21 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A22 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A23 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A24 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A25 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A26 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A27 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A28 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A29 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A30 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A31 1.58846 0.00000 0.00000 0.00010 0.00010 1.58856 A32 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A33 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A34 2.20590 0.00000 0.00000 -0.00007 -0.00007 2.20583 A35 2.08127 0.00000 0.00000 0.00002 0.00002 2.08129 A36 1.87252 0.00000 0.00000 0.00001 0.00001 1.87252 A37 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A38 1.58848 0.00000 0.00000 0.00008 0.00008 1.58856 A39 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A40 2.20589 0.00000 0.00000 -0.00006 -0.00006 2.20583 A41 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A42 2.08127 0.00000 0.00000 0.00002 0.00002 2.08129 A43 1.89914 0.00000 0.00000 0.00005 0.00005 1.89919 A44 2.27661 0.00001 0.00000 0.00003 0.00003 2.27664 A45 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A46 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A47 2.27661 0.00001 0.00000 0.00004 0.00004 2.27664 A48 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A49 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.89043 0.00000 0.00000 -0.00010 -0.00010 -2.89053 D3 2.89044 0.00000 0.00000 0.00009 0.00009 2.89053 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.08106 0.00000 0.00000 0.00015 0.00015 -0.08092 D6 -2.77299 0.00000 0.00000 0.00016 0.00016 -2.77282 D7 1.70697 0.00000 0.00000 0.00015 0.00015 1.70712 D8 -2.97014 0.00000 0.00000 0.00005 0.00005 -2.97008 D9 0.62113 0.00000 0.00000 0.00007 0.00007 0.62120 D10 -1.18210 0.00000 0.00000 0.00005 0.00005 -1.18205 D11 2.97015 0.00000 0.00000 -0.00006 -0.00006 2.97008 D12 -0.62114 0.00000 0.00000 -0.00006 -0.00006 -0.62120 D13 1.18210 0.00000 0.00000 -0.00005 -0.00005 1.18205 D14 0.08108 0.00000 0.00000 -0.00017 -0.00017 0.08092 D15 2.77298 0.00000 0.00000 -0.00016 -0.00016 2.77282 D16 -1.70696 0.00000 0.00000 -0.00016 -0.00016 -1.70712 D17 1.50270 0.00000 0.00000 -0.00002 -0.00002 1.50268 D18 -2.78867 0.00000 0.00000 -0.00001 -0.00001 -2.78867 D19 -0.58786 0.00000 0.00000 -0.00006 -0.00006 -0.58792 D20 -1.20464 0.00000 0.00000 -0.00001 -0.00001 -1.20466 D21 0.78718 0.00000 0.00000 0.00000 0.00000 0.78717 D22 2.98798 0.00000 0.00000 -0.00005 -0.00005 2.98793 D23 -3.02105 0.00000 0.00000 0.00009 0.00009 -3.02097 D24 -1.02924 0.00001 0.00000 0.00010 0.00010 -1.02914 D25 1.17157 0.00000 0.00000 0.00005 0.00005 1.17162 D26 -1.23157 0.00000 0.00000 0.00002 0.00002 -1.23156 D27 1.01530 0.00000 0.00000 -0.00002 -0.00002 1.01528 D28 2.95945 0.00000 0.00000 -0.00002 -0.00002 2.95943 D29 0.87899 0.00000 0.00000 0.00006 0.00006 0.87905 D30 3.12585 0.00000 0.00000 0.00002 0.00002 3.12588 D31 -1.21317 0.00000 0.00000 0.00002 0.00002 -1.21315 D32 2.94398 0.00000 0.00000 0.00001 0.00001 2.94400 D33 -1.09233 0.00000 0.00000 -0.00002 -0.00002 -1.09235 D34 0.85182 0.00000 0.00000 -0.00002 -0.00002 0.85180 D35 0.58785 0.00000 0.00000 0.00007 0.00007 0.58792 D36 2.78865 0.00000 0.00000 0.00002 0.00002 2.78868 D37 -1.50271 0.00000 0.00000 0.00003 0.00003 -1.50268 D38 -2.98801 0.00000 0.00000 0.00008 0.00008 -2.98793 D39 -0.78721 0.00000 0.00000 0.00004 0.00004 -0.78717 D40 1.20461 0.00000 0.00000 0.00005 0.00005 1.20466 D41 -1.17159 0.00000 0.00000 -0.00002 -0.00002 -1.17162 D42 1.02921 -0.00001 0.00000 -0.00007 -0.00007 1.02914 D43 3.02103 0.00000 0.00000 -0.00006 -0.00006 3.02097 D44 -1.01532 0.00000 0.00000 0.00004 0.00004 -1.01528 D45 1.23156 0.00000 0.00000 0.00000 0.00000 1.23156 D46 -2.95947 0.00000 0.00000 0.00004 0.00004 -2.95943 D47 -3.12587 0.00000 0.00000 -0.00001 -0.00001 -3.12588 D48 -0.87900 0.00000 0.00000 -0.00004 -0.00004 -0.87905 D49 1.21316 0.00000 0.00000 -0.00001 -0.00001 1.21315 D50 1.09231 0.00000 0.00000 0.00004 0.00004 1.09235 D51 -2.94400 0.00000 0.00000 0.00000 0.00000 -2.94400 D52 -0.85184 0.00000 0.00000 0.00004 0.00004 -0.85180 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -2.19264 0.00000 0.00000 0.00004 0.00004 -2.19260 D55 2.06243 0.00000 0.00000 0.00003 0.00003 2.06246 D56 -2.06241 0.00000 0.00000 -0.00005 -0.00005 -2.06246 D57 2.02813 0.00000 0.00000 -0.00001 -0.00001 2.02813 D58 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D59 2.19265 0.00000 0.00000 -0.00006 -0.00006 2.19260 D60 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D61 -2.02811 0.00000 0.00000 -0.00002 -0.00002 -2.02813 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 -1.82117 0.00000 0.00000 -0.00007 -0.00007 -1.82124 D64 1.84608 0.00000 0.00000 -0.00003 -0.00003 1.84605 D65 1.82116 0.00000 0.00000 0.00008 0.00008 1.82124 D66 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D67 -2.61596 0.00000 0.00000 0.00006 0.00006 -2.61590 D68 -1.84606 0.00000 0.00000 0.00001 0.00001 -1.84605 D69 2.61595 0.00000 0.00000 -0.00005 -0.00005 2.61590 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 1.25507 0.00000 0.00000 -0.00028 -0.00028 1.25479 D72 -1.86500 0.00000 0.00000 -0.00024 -0.00024 -1.86523 D73 -0.42814 0.00000 0.00000 -0.00038 -0.00038 -0.42852 D74 2.73498 0.00000 0.00000 -0.00034 -0.00034 2.73464 D75 -3.08843 0.00000 0.00000 -0.00029 -0.00029 -3.08872 D76 0.07469 0.00000 0.00000 -0.00025 -0.00025 0.07445 D77 -1.25508 0.00000 0.00000 0.00029 0.00029 -1.25479 D78 1.86498 0.00000 0.00000 0.00025 0.00025 1.86523 D79 3.08841 0.00000 0.00000 0.00030 0.00030 3.08872 D80 -0.07471 0.00000 0.00000 0.00027 0.00027 -0.07445 D81 0.42815 0.00000 0.00000 0.00037 0.00037 0.42852 D82 -2.73498 0.00000 0.00000 0.00033 0.00033 -2.73464 D83 -0.12274 0.00001 0.00000 0.00042 0.00042 -0.12233 D84 3.03807 0.00000 0.00000 0.00045 0.00045 3.03852 D85 0.12275 -0.00001 0.00000 -0.00042 -0.00042 0.12233 D86 -3.03806 0.00000 0.00000 -0.00046 -0.00046 -3.03852 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.556814D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4035 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3914 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0877 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3914 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0875 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5145 -DE/DX = 0.0 ! ! R8 R(5,15) 2.2906 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5145 -DE/DX = 0.0 ! ! R11 R(7,17) 2.2906 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0979 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5584 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0935 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0979 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0801 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3979 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4794 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(17,23) 1.4794 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2021 -DE/DX = 0.0 ! ! R23 R(20,23) 1.2021 -DE/DX = 0.0 ! ! R24 R(21,22) 1.4002 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6465 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1768 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.5765 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.6464 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.5765 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.1768 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.6415 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.3308 -DE/DX = 0.0 ! ! A9 A(1,5,15) 94.7821 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.1121 -DE/DX = 0.0 ! ! A11 A(6,5,15) 98.363 -DE/DX = 0.0 ! ! A12 A(9,5,15) 99.1652 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.6414 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.3306 -DE/DX = 0.0 ! ! A15 A(3,7,17) 94.7825 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.1119 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.3633 -DE/DX = 0.0 ! ! A18 A(12,7,17) 99.1656 -DE/DX = 0.0 ! ! A19 A(5,9,10) 106.4387 -DE/DX = 0.0 ! ! A20 A(5,9,11) 110.8157 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.8483 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.4167 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2149 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.685 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.8483 -DE/DX = 0.0 ! ! A26 A(7,12,13) 110.8157 -DE/DX = 0.0 ! ! A27 A(7,12,14) 106.4388 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.6849 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.2149 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.4167 -DE/DX = 0.0 ! ! A31 A(5,15,16) 91.0121 -DE/DX = 0.0 ! ! A32 A(5,15,17) 106.9641 -DE/DX = 0.0 ! ! A33 A(5,15,22) 99.2958 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.3887 -DE/DX = 0.0 ! ! A35 A(16,15,22) 119.2481 -DE/DX = 0.0 ! ! A36 A(17,15,22) 107.2873 -DE/DX = 0.0 ! ! A37 A(7,17,15) 106.9644 -DE/DX = 0.0 ! ! A38 A(7,17,18) 91.0133 -DE/DX = 0.0 ! ! A39 A(7,17,23) 99.2958 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.3884 -DE/DX = 0.0 ! ! A41 A(15,17,23) 107.2871 -DE/DX = 0.0 ! ! A42 A(18,17,23) 119.2478 -DE/DX = 0.0 ! ! A43 A(22,21,23) 108.8127 -DE/DX = 0.0 ! ! A44 A(15,22,19) 130.4401 -DE/DX = 0.0 ! ! A45 A(15,22,21) 108.0565 -DE/DX = 0.0 ! ! A46 A(19,22,21) 121.4921 -DE/DX = 0.0 ! ! A47 A(17,23,20) 130.4399 -DE/DX = 0.0 ! ! A48 A(17,23,21) 108.0565 -DE/DX = 0.0 ! ! A49 A(20,23,21) 121.4923 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -165.6095 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 165.6103 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -4.6446 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -158.8804 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 97.8022 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -170.1762 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 35.588 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) -67.7295 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 170.1768 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -35.5886 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 67.7295 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) 4.6457 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 158.8802 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -97.8016 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 86.0984 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -159.7788 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -33.6818 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -69.0209 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 45.1018 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 171.1988 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -173.0937 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -58.9709 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 67.126 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -70.5639 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 58.1722 -DE/DX = 0.0 ! ! D28 D(1,5,15,22) 169.5641 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) 50.3622 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 179.0982 -DE/DX = 0.0 ! ! D31 D(6,5,15,22) -69.5098 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 168.6779 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -62.586 -DE/DX = 0.0 ! ! D34 D(9,5,15,22) 48.8059 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 33.6813 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) 159.7781 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) -86.0991 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -171.2004 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -45.1036 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 69.0192 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -67.1273 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 58.9696 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 173.0923 -DE/DX = 0.0 ! ! D44 D(3,7,17,15) -58.1733 -DE/DX = 0.0 ! ! D45 D(3,7,17,18) 70.563 -DE/DX = 0.0 ! ! D46 D(3,7,17,23) -169.5651 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -179.0994 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -50.3631 -DE/DX = 0.0 ! ! D49 D(8,7,17,23) 69.5088 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 62.585 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -168.6787 -DE/DX = 0.0 ! ! D52 D(12,7,17,23) -48.8068 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0005 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) -125.6287 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) 118.1684 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -118.1673 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.2035 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0006 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 125.6298 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0006 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.2023 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) 0.0006 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) -104.3452 -DE/DX = 0.0 ! ! D64 D(5,15,17,23) 105.7725 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) 104.3448 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0011 -DE/DX = 0.0 ! ! D67 D(16,15,17,23) -149.8834 -DE/DX = 0.0 ! ! D68 D(22,15,17,7) -105.7712 -DE/DX = 0.0 ! ! D69 D(22,15,17,18) 149.883 -DE/DX = 0.0 ! ! D70 D(22,15,17,23) 0.0007 -DE/DX = 0.0 ! ! D71 D(5,15,22,19) 71.91 -DE/DX = 0.0 ! ! D72 D(5,15,22,21) -106.8564 -DE/DX = 0.0 ! ! D73 D(16,15,22,19) -24.5306 -DE/DX = 0.0 ! ! D74 D(16,15,22,21) 156.7031 -DE/DX = 0.0 ! ! D75 D(17,15,22,19) -176.954 -DE/DX = 0.0 ! ! D76 D(17,15,22,21) 4.2796 -DE/DX = 0.0 ! ! D77 D(7,17,23,20) -71.9107 -DE/DX = 0.0 ! ! D78 D(7,17,23,21) 106.8555 -DE/DX = 0.0 ! ! D79 D(15,17,23,20) 176.953 -DE/DX = 0.0 ! ! D80 D(15,17,23,21) -4.2808 -DE/DX = 0.0 ! ! D81 D(18,17,23,20) 24.5312 -DE/DX = 0.0 ! ! D82 D(18,17,23,21) -156.7026 -DE/DX = 0.0 ! ! D83 D(23,21,22,15) -7.0326 -DE/DX = 0.0 ! ! D84 D(23,21,22,19) 174.0684 -DE/DX = 0.0 ! ! D85 D(22,21,23,17) 7.033 -DE/DX = 0.0 ! ! D86 D(22,21,23,20) -174.0682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d)|C10H10O3|BN711|31- Oct-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,1.9493170529,0.7671462465,0.046 3554192|H,1.38232845,0.229073595,-0.7100100562|C,1.9492610166,2.170602 9107,0.0463113053|H,1.3822273823,2.708582464,-0.7100865271|C,2.9022281 304,0.1016610249,0.8112467362|H,3.0241467455,-0.9734385037,0.702324364 5|C,2.9021292847,2.8362120638,0.8111519196|H,3.0239538171,3.9113159822 ,0.7021663146|C,3.3298278054,0.6898011257,2.139795815|H,2.609763129,0. 3284632755,2.8857108285|H,4.2974036959,0.285780116,2.4502337653|C,3.32 97780342,2.2481926059,2.1397400169|H,4.2973316277,2.6522959744,2.45013 98593|H,2.6096990061,2.6095381216,2.8856368149|C,4.6779375061,0.770031 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UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 8 minutes 10.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 14:58:19 2013.