Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4340. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\3 exo opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 scrf=check guess=tcheck geom=connec tivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2,71=2,116=-2,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,70=5,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.67886 -0.67669 -0.74639 C 2.63303 0.71975 -0.76024 C 1.66803 -1.36227 -0.07654 C 1.57894 1.35067 -0.10343 C 1.00673 0.74802 1.13394 C 1.05671 -0.77409 1.14903 C -0.27727 0.70417 -1.02621 C -0.27745 -0.70432 -1.02612 C -1.46722 -1.13953 -0.24325 C -1.46681 1.13979 -0.24328 O -1.9491 2.21984 0.05784 O -1.94992 -2.21938 0.0579 H 3.39873 -1.21543 -1.38117 H 3.31647 1.29187 -1.40598 H 1.57201 -2.45418 -0.19364 H 1.41168 2.43144 -0.24188 H 1.59737 1.14435 2.00698 H -0.04971 1.09789 1.28009 H 0.0254 -1.18955 1.30279 H 1.6715 -1.11344 2.02938 H 0.14247 1.34878 -1.80261 H 0.14184 -1.34907 -1.80267 O -2.15494 0.00025 0.21858 Add virtual bond connecting atoms C4 and C7 Dist= 4.10D+00. Add virtual bond connecting atoms C4 and H21 Dist= 4.20D+00. Add virtual bond connecting atoms H18 and C10 Dist= 3.93D+00. Add virtual bond connecting atoms H19 and C9 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.393 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.393 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.1024 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(4,7) 2.1714 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.1024 calculate D2E/DX2 analytically ! ! R11 R(4,21) 2.225 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.523 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.1224 calculate D2E/DX2 analytically ! ! R15 R(6,19) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(6,20) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4085 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.4892 calculate D2E/DX2 analytically ! ! R19 R(7,21) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4892 calculate D2E/DX2 analytically ! ! R21 R(8,22) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(9,12) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(9,19) 2.1496 calculate D2E/DX2 analytically ! ! R24 R(9,23) 1.409 calculate D2E/DX2 analytically ! ! R25 R(10,11) 1.2206 calculate D2E/DX2 analytically ! ! R26 R(10,18) 2.081 calculate D2E/DX2 analytically ! ! R27 R(10,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2182 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 120.3269 calculate D2E/DX2 analytically ! ! A3 A(3,1,13) 120.7328 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.2156 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.3285 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 120.7342 calculate D2E/DX2 analytically ! ! A7 A(1,3,6) 119.9198 calculate D2E/DX2 analytically ! ! A8 A(1,3,15) 119.9741 calculate D2E/DX2 analytically ! ! A9 A(6,3,15) 116.2631 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 119.9189 calculate D2E/DX2 analytically ! ! A11 A(2,4,7) 108.1574 calculate D2E/DX2 analytically ! ! A12 A(2,4,16) 119.9756 calculate D2E/DX2 analytically ! ! A13 A(2,4,21) 97.3576 calculate D2E/DX2 analytically ! ! A14 A(5,4,7) 84.5049 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 116.258 calculate D2E/DX2 analytically ! ! A16 A(5,4,21) 112.6921 calculate D2E/DX2 analytically ! ! A17 A(7,4,16) 96.2476 calculate D2E/DX2 analytically ! ! A18 A(16,4,21) 78.8702 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5601 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 107.4538 calculate D2E/DX2 analytically ! ! A21 A(4,5,18) 110.0831 calculate D2E/DX2 analytically ! ! A22 A(6,5,17) 109.0775 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 109.9457 calculate D2E/DX2 analytically ! ! A24 A(17,5,18) 106.4399 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 113.5588 calculate D2E/DX2 analytically ! ! A26 A(3,6,19) 110.0854 calculate D2E/DX2 analytically ! ! A27 A(3,6,20) 107.4559 calculate D2E/DX2 analytically ! ! A28 A(5,6,19) 109.9455 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 109.0763 calculate D2E/DX2 analytically ! ! A30 A(19,6,20) 106.4383 calculate D2E/DX2 analytically ! ! A31 A(4,7,8) 107.3263 calculate D2E/DX2 analytically ! ! A32 A(4,7,10) 111.8582 calculate D2E/DX2 analytically ! ! A33 A(8,7,10) 107.0006 calculate D2E/DX2 analytically ! ! A34 A(8,7,21) 126.1489 calculate D2E/DX2 analytically ! ! A35 A(10,7,21) 120.5123 calculate D2E/DX2 analytically ! ! A36 A(7,8,9) 106.9995 calculate D2E/DX2 analytically ! ! A37 A(7,8,22) 126.1446 calculate D2E/DX2 analytically ! ! A38 A(9,8,22) 120.5043 calculate D2E/DX2 analytically ! ! A39 A(8,9,12) 134.7641 calculate D2E/DX2 analytically ! ! A40 A(8,9,19) 80.2207 calculate D2E/DX2 analytically ! ! A41 A(8,9,23) 109.0172 calculate D2E/DX2 analytically ! ! A42 A(12,9,19) 94.3912 calculate D2E/DX2 analytically ! ! A43 A(12,9,23) 116.2165 calculate D2E/DX2 analytically ! ! A44 A(19,9,23) 97.0076 calculate D2E/DX2 analytically ! ! A45 A(7,10,11) 134.7621 calculate D2E/DX2 analytically ! ! A46 A(7,10,18) 80.5044 calculate D2E/DX2 analytically ! ! A47 A(7,10,23) 109.0175 calculate D2E/DX2 analytically ! ! A48 A(11,10,18) 96.1017 calculate D2E/DX2 analytically ! ! A49 A(11,10,23) 116.2182 calculate D2E/DX2 analytically ! ! A50 A(18,10,23) 94.3776 calculate D2E/DX2 analytically ! ! A51 A(5,18,10) 123.4973 calculate D2E/DX2 analytically ! ! A52 A(6,19,9) 122.064 calculate D2E/DX2 analytically ! ! A53 A(9,23,10) 107.9622 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0009 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -170.3399 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,4) 170.3354 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) -0.0037 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,6) -33.6807 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,15) 169.2066 calculate D2E/DX2 analytically ! ! D7 D(13,1,3,6) 156.0239 calculate D2E/DX2 analytically ! ! D8 D(13,1,3,15) -1.0888 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,5) 33.6815 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,7) -60.4735 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,16) -169.2196 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,21) -87.8588 calculate D2E/DX2 analytically ! ! D13 D(14,2,4,5) -156.0203 calculate D2E/DX2 analytically ! ! D14 D(14,2,4,7) 109.8247 calculate D2E/DX2 analytically ! ! D15 D(14,2,4,16) 1.0787 calculate D2E/DX2 analytically ! ! D16 D(14,2,4,21) 82.4395 calculate D2E/DX2 analytically ! ! D17 D(1,3,6,5) 32.215 calculate D2E/DX2 analytically ! ! D18 D(1,3,6,19) 155.9727 calculate D2E/DX2 analytically ! ! D19 D(1,3,6,20) -88.5067 calculate D2E/DX2 analytically ! ! D20 D(15,3,6,5) -169.8515 calculate D2E/DX2 analytically ! ! D21 D(15,3,6,19) -46.0938 calculate D2E/DX2 analytically ! ! D22 D(15,3,6,20) 69.4268 calculate D2E/DX2 analytically ! ! D23 D(2,4,5,6) -32.2157 calculate D2E/DX2 analytically ! ! D24 D(2,4,5,17) 88.5069 calculate D2E/DX2 analytically ! ! D25 D(2,4,5,18) -155.9729 calculate D2E/DX2 analytically ! ! D26 D(7,4,5,6) 75.5932 calculate D2E/DX2 analytically ! ! D27 D(7,4,5,17) -163.6842 calculate D2E/DX2 analytically ! ! D28 D(7,4,5,18) -48.164 calculate D2E/DX2 analytically ! ! D29 D(16,4,5,6) 169.8627 calculate D2E/DX2 analytically ! ! D30 D(16,4,5,17) -69.4147 calculate D2E/DX2 analytically ! ! D31 D(16,4,5,18) 46.1055 calculate D2E/DX2 analytically ! ! D32 D(21,4,5,6) 81.4112 calculate D2E/DX2 analytically ! ! D33 D(21,4,5,17) -157.8663 calculate D2E/DX2 analytically ! ! D34 D(21,4,5,18) -42.346 calculate D2E/DX2 analytically ! ! D35 D(2,4,7,8) 53.0242 calculate D2E/DX2 analytically ! ! D36 D(2,4,7,10) 170.0988 calculate D2E/DX2 analytically ! ! D37 D(5,4,7,8) -66.6973 calculate D2E/DX2 analytically ! ! D38 D(5,4,7,10) 50.3773 calculate D2E/DX2 analytically ! ! D39 D(16,4,7,8) 177.4167 calculate D2E/DX2 analytically ! ! D40 D(16,4,7,10) -65.5086 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,3) 0.0002 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,19) -123.8336 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,20) 119.8053 calculate D2E/DX2 analytically ! ! D44 D(17,5,6,3) -119.8039 calculate D2E/DX2 analytically ! ! D45 D(17,5,6,19) 116.3623 calculate D2E/DX2 analytically ! ! D46 D(17,5,6,20) 0.0012 calculate D2E/DX2 analytically ! ! D47 D(18,5,6,3) 123.8322 calculate D2E/DX2 analytically ! ! D48 D(18,5,6,19) -0.0016 calculate D2E/DX2 analytically ! ! D49 D(18,5,6,20) -116.3628 calculate D2E/DX2 analytically ! ! D50 D(4,5,18,10) 46.013 calculate D2E/DX2 analytically ! ! D51 D(6,5,18,10) -79.82 calculate D2E/DX2 analytically ! ! D52 D(17,5,18,10) 162.1712 calculate D2E/DX2 analytically ! ! D53 D(3,6,19,9) -52.9348 calculate D2E/DX2 analytically ! ! D54 D(5,6,19,9) 72.8981 calculate D2E/DX2 analytically ! ! D55 D(20,6,19,9) -169.0956 calculate D2E/DX2 analytically ! ! D56 D(4,7,8,9) 120.2192 calculate D2E/DX2 analytically ! ! D57 D(4,7,8,22) -88.0654 calculate D2E/DX2 analytically ! ! D58 D(10,7,8,9) 0.0064 calculate D2E/DX2 analytically ! ! D59 D(10,7,8,22) 151.7219 calculate D2E/DX2 analytically ! ! D60 D(21,7,8,9) -151.7391 calculate D2E/DX2 analytically ! ! D61 D(21,7,8,22) -0.0236 calculate D2E/DX2 analytically ! ! D62 D(4,7,10,11) 63.6311 calculate D2E/DX2 analytically ! ! D63 D(4,7,10,18) -25.561 calculate D2E/DX2 analytically ! ! D64 D(4,7,10,23) -116.9481 calculate D2E/DX2 analytically ! ! D65 D(8,7,10,11) -179.0983 calculate D2E/DX2 analytically ! ! D66 D(8,7,10,18) 91.7096 calculate D2E/DX2 analytically ! ! D67 D(8,7,10,23) 0.3225 calculate D2E/DX2 analytically ! ! D68 D(21,7,10,11) -25.4384 calculate D2E/DX2 analytically ! ! D69 D(21,7,10,18) -114.6305 calculate D2E/DX2 analytically ! ! D70 D(21,7,10,23) 153.9824 calculate D2E/DX2 analytically ! ! D71 D(7,8,9,12) 179.0911 calculate D2E/DX2 analytically ! ! D72 D(7,8,9,19) -94.4359 calculate D2E/DX2 analytically ! ! D73 D(7,8,9,23) -0.3334 calculate D2E/DX2 analytically ! ! D74 D(22,8,9,12) 25.458 calculate D2E/DX2 analytically ! ! D75 D(22,8,9,19) 111.9311 calculate D2E/DX2 analytically ! ! D76 D(22,8,9,23) -153.9664 calculate D2E/DX2 analytically ! ! D77 D(8,9,19,6) 9.3422 calculate D2E/DX2 analytically ! ! D78 D(12,9,19,6) 144.046 calculate D2E/DX2 analytically ! ! D79 D(23,9,19,6) -98.8351 calculate D2E/DX2 analytically ! ! D80 D(8,9,23,10) 0.5353 calculate D2E/DX2 analytically ! ! D81 D(12,9,23,10) -179.0092 calculate D2E/DX2 analytically ! ! D82 D(19,9,23,10) 82.5658 calculate D2E/DX2 analytically ! ! D83 D(7,10,18,5) -4.0799 calculate D2E/DX2 analytically ! ! D84 D(11,10,18,5) -138.5176 calculate D2E/DX2 analytically ! ! D85 D(23,10,18,5) 104.4952 calculate D2E/DX2 analytically ! ! D86 D(7,10,23,9) -0.5313 calculate D2E/DX2 analytically ! ! D87 D(11,10,23,9) 179.0103 calculate D2E/DX2 analytically ! ! D88 D(18,10,23,9) -81.9843 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 2.678864 -0.676688 -0.746393 2 6 0 2.633033 0.719745 -0.760244 3 6 0 1.668028 -1.362271 -0.076535 4 6 0 1.578938 1.350672 -0.103434 5 6 0 1.006728 0.748015 1.133940 6 6 0 1.056709 -0.774095 1.149032 7 6 0 -0.277271 0.704173 -1.026214 8 6 0 -0.277447 -0.704323 -1.026125 9 6 0 -1.467217 -1.139525 -0.243250 10 6 0 -1.466812 1.139791 -0.243282 11 8 0 -1.949100 2.219841 0.057839 12 8 0 -1.949917 -2.219378 0.057895 13 1 0 3.398732 -1.215429 -1.381166 14 1 0 3.316470 1.291867 -1.405978 15 1 0 1.572009 -2.454180 -0.193645 16 1 0 1.411680 2.431442 -0.241884 17 1 0 1.597371 1.144351 2.006982 18 1 0 -0.049713 1.097892 1.280085 19 1 0 0.025402 -1.189549 1.302795 20 1 0 1.671496 -1.113441 2.029385 21 1 0 0.142474 1.348775 -1.802614 22 1 0 0.141844 -1.349067 -1.802665 23 8 0 -2.154944 0.000252 0.218582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397254 0.000000 3 C 1.393026 2.394469 0.000000 4 C 2.394456 1.393048 2.714539 0.000000 5 C 2.891621 2.496718 2.521087 1.490542 0.000000 6 C 2.496699 2.891658 1.490529 2.521116 1.523005 7 C 3.274723 2.922473 2.992703 2.171404 2.513333 8 C 2.969644 3.251085 2.262629 2.918995 2.902460 9 C 4.202065 4.531690 3.147566 3.936964 3.402920 10 C 4.554047 4.153603 4.014392 3.056243 2.858081 11 O 5.518579 4.890346 5.092465 3.637102 3.472921 12 O 4.944935 5.505563 3.720515 5.022360 4.324932 13 H 1.100631 2.171806 2.172316 3.395456 3.987801 14 H 2.171821 1.100629 3.395472 2.172348 3.475899 15 H 2.165672 3.394202 1.102361 3.805928 3.512276 16 H 3.394224 2.165711 3.805958 1.102365 2.211516 17 H 3.473742 2.985033 3.260244 2.120557 1.126118 18 H 3.834173 3.391617 3.292941 2.151866 1.122426 19 H 3.391615 3.834224 2.151884 3.292974 2.178455 20 H 2.985044 3.473781 2.120573 3.260266 2.169967 21 H 3.413411 2.772201 3.557588 2.225004 3.119487 22 H 2.829182 3.401859 2.304113 3.498745 3.710718 23 O 4.975452 4.939686 4.069236 3.983617 3.375381 6 7 8 9 10 6 C 0.000000 7 C 2.948979 0.000000 8 C 2.552674 1.408497 0.000000 9 C 2.905545 2.329856 1.489243 0.000000 10 C 3.459719 1.489212 2.329848 2.279316 0.000000 11 O 4.380552 2.503484 3.538380 3.407082 1.220566 12 O 3.509875 3.538388 2.503526 1.220561 3.407068 13 H 3.475881 4.162194 3.728482 4.997806 5.524071 14 H 3.987831 3.661226 4.128596 5.490652 4.924914 15 H 2.211561 3.753426 2.678714 3.311748 4.706753 16 H 3.512281 2.539919 3.647082 4.586922 3.155009 17 H 2.169983 3.592815 4.016500 4.435237 3.801700 18 H 2.178458 2.350705 2.935720 3.055471 2.081003 19 H 1.122426 3.016965 2.398130 2.149574 3.169051 20 H 1.126118 4.054393 3.647177 3.875186 4.482304 21 H 3.748948 1.092929 2.234834 3.348785 2.250554 22 H 3.143260 2.234800 1.092938 2.250502 3.348711 23 O 3.432210 2.360229 2.360237 1.409024 1.409041 11 12 13 14 15 11 O 0.000000 12 O 4.439218 0.000000 13 H 6.516987 5.629107 0.000000 14 H 5.543475 6.496660 2.508768 0.000000 15 H 5.857297 3.538696 2.506317 4.306479 0.000000 16 H 3.380747 5.746331 4.306508 2.506386 4.888490 17 H 4.187277 5.262781 4.504776 3.824311 4.218155 18 H 2.521968 4.013577 4.932088 4.310888 4.173617 19 H 4.131890 2.551903 4.310878 4.932140 2.496121 20 H 5.301554 4.269016 3.824344 4.504794 2.597949 21 H 2.931676 4.535561 4.166051 3.199188 4.369762 22 H 4.535485 2.931653 3.286767 4.148511 2.419833 23 O 2.234902 2.234863 5.905963 5.851824 4.481557 16 17 18 19 20 16 H 0.000000 17 H 2.597784 0.000000 18 H 2.496080 1.800951 0.000000 19 H 4.173653 2.900699 2.288787 0.000000 20 H 4.218099 2.259120 2.900691 1.800931 0.000000 21 H 2.284498 4.083079 3.098857 4.012526 4.804647 22 H 4.282613 4.780073 3.940514 3.111734 4.132791 23 O 4.340913 4.311288 2.600692 2.710176 4.377324 21 22 23 21 H 0.000000 22 H 2.697843 0.000000 23 O 3.343932 3.343851 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 -2.635515 0.649486 -0.511008 2 6 0 -2.578880 -0.746619 -0.512008 3 6 0 -1.594902 1.350473 0.094190 4 6 0 -1.484822 -1.361832 0.092254 5 6 0 -0.850041 -0.740649 1.289292 6 6 0 -0.911799 0.781103 1.290378 7 6 0 0.312009 -0.711642 -0.939080 8 6 0 0.300446 0.696723 -0.954502 9 6 0 1.528056 1.150027 -0.243633 10 6 0 1.546654 -1.129076 -0.218556 11 8 0 2.053858 -2.201854 0.067232 12 8 0 2.017665 2.236949 0.018384 13 1 0 -3.393882 1.175353 -1.110784 14 1 0 -3.292219 -1.331353 -1.112522 15 1 0 -1.514619 2.441677 -0.040074 16 1 0 -1.316479 -2.442794 -0.043352 17 1 0 -1.388129 -1.131506 2.198047 18 1 0 0.215750 -1.080669 1.380483 19 1 0 0.122938 1.206235 1.382145 20 1 0 -1.479722 1.125755 2.199674 21 1 0 -0.144680 -1.368312 -1.683871 22 1 0 -0.166546 1.329278 -1.713650 23 8 0 2.249772 0.020953 0.191876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3082508 0.7982691 0.6046170 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.9581810237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\3 exo opt.chk" B after Tr= 0.921457 -0.533002 1.103180 Rot= -0.161700 0.151597 0.787198 -0.575491 Ang= 198.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.278456643195E-01 A.U. after 22 cycles NFock= 21 Conv=0.53D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.53D-04 Max=7.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.35D-04 Max=1.91D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.00D-05 Max=4.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.67D-06 Max=1.03D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.52D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.91D-07 Max=5.56D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 56 RMS=8.87D-08 Max=1.15D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.21D-08 Max=2.47D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.90D-09 Max=4.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56343 -1.45568 -1.45106 -1.37572 -1.24372 Alpha occ. eigenvalues -- -1.18210 -1.17678 -0.98087 -0.88572 -0.87354 Alpha occ. eigenvalues -- -0.83942 -0.81208 -0.68094 -0.67160 -0.65645 Alpha occ. eigenvalues -- -0.65483 -0.63004 -0.59558 -0.58435 -0.56691 Alpha occ. eigenvalues -- -0.56118 -0.55344 -0.55224 -0.52722 -0.51892 Alpha occ. eigenvalues -- -0.46740 -0.46493 -0.46069 -0.45321 -0.44183 Alpha occ. eigenvalues -- -0.43628 -0.43159 -0.37913 -0.33175 Alpha virt. eigenvalues -- -0.05149 -0.02004 0.02926 0.04693 0.05908 Alpha virt. eigenvalues -- 0.06391 0.08554 0.09903 0.11876 0.12112 Alpha virt. eigenvalues -- 0.12497 0.12991 0.13212 0.13579 0.14000 Alpha virt. eigenvalues -- 0.14474 0.14918 0.15119 0.15786 0.15973 Alpha virt. eigenvalues -- 0.16088 0.16683 0.17960 0.18502 0.18909 Alpha virt. eigenvalues -- 0.19461 0.21964 0.22330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.145622 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139376 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.118146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125990 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137809 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137896 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.175062 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.192623 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678021 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678231 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.250011 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.250674 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861064 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861183 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.865729 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.866271 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.901862 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907962 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.906210 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.901784 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.819525 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.818826 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.260121 Mulliken charges: 1 1 C -0.145622 2 C -0.139376 3 C -0.118146 4 C -0.125990 5 C -0.137809 6 C -0.137896 7 C -0.175062 8 C -0.192623 9 C 0.321979 10 C 0.321769 11 O -0.250011 12 O -0.250674 13 H 0.138936 14 H 0.138817 15 H 0.134271 16 H 0.133729 17 H 0.098138 18 H 0.092038 19 H 0.093790 20 H 0.098216 21 H 0.180475 22 H 0.181174 23 O -0.260121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006686 2 C -0.000559 3 C 0.016125 4 C 0.007739 5 C 0.052367 6 C 0.054110 7 C 0.005413 8 C -0.011449 9 C 0.321979 10 C 0.321769 11 O -0.250011 12 O -0.250674 23 O -0.260121 APT charges: 1 1 C -0.145622 2 C -0.139376 3 C -0.118146 4 C -0.125990 5 C -0.137809 6 C -0.137896 7 C -0.175062 8 C -0.192623 9 C 0.321979 10 C 0.321769 11 O -0.250011 12 O -0.250674 13 H 0.138936 14 H 0.138817 15 H 0.134271 16 H 0.133729 17 H 0.098138 18 H 0.092038 19 H 0.093790 20 H 0.098216 21 H 0.180475 22 H 0.181174 23 O -0.260121 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006686 2 C -0.000559 3 C 0.016125 4 C 0.007739 5 C 0.052367 6 C 0.054110 7 C 0.005413 8 C -0.011449 9 C 0.321979 10 C 0.321769 11 O -0.250011 12 O -0.250674 23 O -0.260121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0549 Y= -0.0940 Z= -1.9209 Tot= 5.4084 N-N= 4.669581810237D+02 E-N=-8.359820930771D+02 KE=-4.706872098126D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.486 0.540 121.352 12.587 0.048 41.740 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 -0.019762767 -0.022911103 0.003652002 2 6 -0.019090491 0.020421478 0.002684618 3 6 0.023232440 0.002489032 0.009071666 4 6 0.025319254 0.002365575 0.012024385 5 6 0.008322524 -0.000074613 0.007539236 6 6 0.005632220 -0.000188787 0.003588467 7 6 -0.012181109 -0.028340537 -0.030834071 8 6 -0.010811998 0.024648191 -0.026485116 9 6 0.000523567 -0.003208749 0.002503224 10 6 -0.002749438 0.003152044 0.002738724 11 8 -0.000245117 -0.001331725 -0.001788398 12 8 -0.000152139 0.001552354 -0.001422355 13 1 -0.000969898 0.000380103 -0.000053701 14 1 -0.000850925 -0.000389173 0.000065743 15 1 -0.001852264 0.001484615 -0.000803486 16 1 0.000322399 -0.000131796 0.000837088 17 1 0.000183088 -0.000240105 0.000386642 18 1 0.003986124 0.001296520 0.010347157 19 1 0.003119747 -0.001511730 0.007783641 20 1 0.000257270 0.000181020 0.000246118 21 1 -0.001991368 0.000608337 -0.002172231 22 1 0.000624454 -0.000720552 0.001331254 23 8 -0.000865574 0.000469601 -0.001240607 ------------------------------------------------------------------- Cartesian Forces: Max 0.030834071 RMS 0.010005949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019947268 RMS 0.004853844 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 --- -0.08092 0.00198 0.00498 0.00706 0.00964 Eigenvalues --- 0.01044 0.01161 0.01453 0.01565 0.01610 Eigenvalues --- 0.01855 0.01919 0.02114 0.02251 0.02419 Eigenvalues --- 0.02633 0.02836 0.02926 0.03048 0.03310 Eigenvalues --- 0.03840 0.04059 0.04408 0.05116 0.05590 Eigenvalues --- 0.05775 0.06377 0.07021 0.07671 0.09156 Eigenvalues --- 0.09712 0.10311 0.10880 0.11194 0.11972 Eigenvalues --- 0.13256 0.15377 0.15982 0.17539 0.23198 Eigenvalues --- 0.26426 0.28648 0.29250 0.29917 0.31522 Eigenvalues --- 0.32307 0.34343 0.34506 0.34899 0.35724 Eigenvalues --- 0.36015 0.36433 0.36962 0.38228 0.39402 Eigenvalues --- 0.41299 0.43680 0.51638 0.55799 0.61731 Eigenvalues --- 0.70651 1.17154 1.18203 Eigenvectors required to have negative eigenvalues: R9 D60 D57 A52 D75 1 -0.51903 0.19310 -0.18190 -0.18103 0.16863 D69 A16 D70 A51 R17 1 -0.16263 0.16210 -0.16004 -0.15292 0.14198 RFO step: Lambda0=2.604314482D-03 Lambda=-2.74980781D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.05454507 RMS(Int)= 0.00114592 Iteration 2 RMS(Cart)= 0.00170253 RMS(Int)= 0.00040616 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00040616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64043 0.01797 0.00000 0.00996 0.01007 2.65050 R2 2.63244 -0.01855 0.00000 -0.01288 -0.01247 2.61997 R3 2.07989 -0.00079 0.00000 -0.00085 -0.00085 2.07905 R4 2.63248 -0.01778 0.00000 -0.01216 -0.01247 2.62001 R5 2.07989 -0.00077 0.00000 -0.00098 -0.00098 2.07890 R6 2.81669 -0.00710 0.00000 -0.00726 -0.00696 2.80973 R7 2.08316 -0.00122 0.00000 -0.00036 -0.00036 2.08280 R8 2.81672 0.00593 0.00000 0.00332 0.00291 2.81963 R9 4.10336 0.01231 0.00000 0.00140 0.00178 4.10514 R10 2.08317 -0.00028 0.00000 -0.00019 -0.00019 2.08298 R11 4.20465 0.01422 0.00000 0.10398 0.10357 4.30822 R12 2.87806 -0.00020 0.00000 -0.00138 -0.00163 2.87643 R13 2.12806 0.00031 0.00000 -0.00097 -0.00097 2.12708 R14 2.12108 0.00092 0.00000 -0.00074 -0.00050 2.12058 R15 2.12108 0.00419 0.00000 0.00071 0.00090 2.12198 R16 2.12805 0.00028 0.00000 -0.00126 -0.00126 2.12679 R17 2.66167 -0.01995 0.00000 -0.01467 -0.01460 2.64707 R18 2.81420 0.00485 0.00000 0.00549 0.00538 2.81958 R19 2.06534 -0.00529 0.00000 -0.00346 -0.00363 2.06171 R20 2.81426 0.00435 0.00000 0.00748 0.00715 2.82141 R21 2.06535 -0.00028 0.00000 -0.00115 -0.00115 2.06420 R22 2.30653 -0.00166 0.00000 -0.00094 -0.00094 2.30559 R23 4.06211 0.01950 0.00000 0.11218 0.11233 4.17444 R24 2.66267 0.00071 0.00000 0.00052 0.00049 2.66316 R25 2.30654 -0.00152 0.00000 -0.00096 -0.00096 2.30558 R26 3.93253 0.01221 0.00000 0.10926 0.10933 4.04185 R27 2.66270 -0.00103 0.00000 -0.00175 -0.00162 2.66108 A1 2.06330 0.00184 0.00000 0.00462 0.00438 2.06767 A2 2.10010 -0.00083 0.00000 -0.00386 -0.00381 2.09629 A3 2.10719 -0.00061 0.00000 0.00200 0.00203 2.10921 A4 2.06325 0.00015 0.00000 0.00145 0.00053 2.06378 A5 2.10013 0.00075 0.00000 -0.00203 -0.00160 2.09853 A6 2.10721 -0.00070 0.00000 0.00173 0.00220 2.10941 A7 2.09300 0.00154 0.00000 0.00876 0.00890 2.10189 A8 2.09394 0.00108 0.00000 0.00318 0.00298 2.09692 A9 2.02917 -0.00079 0.00000 -0.00232 -0.00257 2.02660 A10 2.09298 -0.00270 0.00000 0.00394 0.00513 2.09811 A11 1.88770 -0.00700 0.00000 -0.09220 -0.09314 1.79456 A12 2.09397 0.00376 0.00000 0.00976 0.00932 2.10329 A13 1.69921 -0.00363 0.00000 -0.07736 -0.07710 1.62211 A14 1.47489 0.00741 0.00000 0.07234 0.07293 1.54782 A15 2.02909 -0.00076 0.00000 -0.00794 -0.00876 2.02033 A16 1.96685 0.00426 0.00000 0.06133 0.06124 2.02809 A17 1.67984 -0.00114 0.00000 0.01004 0.01036 1.69020 A18 1.37655 -0.00005 0.00000 0.00669 0.00694 1.38349 A19 1.98200 0.00089 0.00000 0.00403 0.00337 1.98537 A20 1.87542 0.00248 0.00000 0.00422 0.00424 1.87967 A21 1.92131 -0.00346 0.00000 -0.00979 -0.00921 1.91210 A22 1.90376 -0.00141 0.00000 -0.00061 -0.00032 1.90344 A23 1.91891 0.00087 0.00000 -0.00282 -0.00293 1.91598 A24 1.85773 0.00066 0.00000 0.00538 0.00526 1.86299 A25 1.98197 0.00147 0.00000 0.00185 0.00164 1.98362 A26 1.92135 -0.00505 0.00000 -0.03575 -0.03532 1.88604 A27 1.87546 0.00029 0.00000 0.01233 0.01240 1.88786 A28 1.91891 0.00047 0.00000 0.01655 0.01613 1.93504 A29 1.90374 -0.00069 0.00000 -0.00240 -0.00237 1.90137 A30 1.85770 0.00373 0.00000 0.00805 0.00807 1.86577 A31 1.87320 0.00280 0.00000 0.00323 0.00280 1.87599 A32 1.95229 -0.00957 0.00000 -0.06408 -0.06474 1.88755 A33 1.86751 0.00322 0.00000 0.00625 0.00604 1.87355 A34 2.20171 -0.00053 0.00000 0.01137 0.01126 2.21297 A35 2.10334 -0.00118 0.00000 -0.01618 -0.01589 2.08744 A36 1.86749 0.00207 0.00000 -0.00307 -0.00309 1.86441 A37 2.20164 -0.00016 0.00000 0.00802 0.00789 2.20952 A38 2.10320 0.00088 0.00000 0.00104 0.00115 2.10435 A39 2.35208 0.00153 0.00000 -0.00050 -0.00048 2.35160 A40 1.40012 0.01181 0.00000 0.07828 0.07821 1.47833 A41 1.90271 -0.00150 0.00000 0.00108 0.00127 1.90398 A42 1.64744 -0.00414 0.00000 -0.02961 -0.02961 1.61783 A43 2.02836 -0.00007 0.00000 -0.00072 -0.00106 2.02730 A44 1.69310 -0.00364 0.00000 -0.04106 -0.04133 1.65177 A45 2.35204 0.00091 0.00000 -0.00036 -0.00039 2.35165 A46 1.40507 0.00761 0.00000 0.06752 0.06728 1.47235 A47 1.90271 -0.00196 0.00000 -0.00320 -0.00295 1.89976 A48 1.67729 -0.00541 0.00000 -0.04179 -0.04143 1.63586 A49 2.02839 0.00104 0.00000 0.00345 0.00318 2.03157 A50 1.64720 -0.00074 0.00000 -0.01679 -0.01698 1.63022 A51 2.15544 -0.00147 0.00000 -0.06014 -0.06003 2.09540 A52 2.13042 -0.00315 0.00000 -0.06280 -0.06257 2.06784 A53 1.88430 -0.00177 0.00000 -0.00084 -0.00131 1.88298 D1 -0.00002 -0.00304 0.00000 -0.02080 -0.02058 -0.02060 D2 -2.97299 -0.00427 0.00000 -0.02865 -0.02843 -3.00143 D3 2.97291 -0.00042 0.00000 -0.00225 -0.00218 2.97073 D4 -0.00006 -0.00166 0.00000 -0.01009 -0.01003 -0.01010 D5 -0.58784 0.00464 0.00000 0.03454 0.03461 -0.55323 D6 2.95321 -0.00038 0.00000 0.00767 0.00755 2.96076 D7 2.72313 0.00203 0.00000 0.01649 0.01665 2.73979 D8 -0.01900 -0.00299 0.00000 -0.01038 -0.01041 -0.02941 D9 0.58785 -0.00202 0.00000 -0.01262 -0.01260 0.57525 D10 -1.05546 -0.00580 0.00000 -0.04635 -0.04553 -1.10100 D11 -2.95344 -0.00134 0.00000 0.00198 0.00212 -2.95132 D12 -1.53342 -0.00328 0.00000 -0.03349 -0.03435 -1.56778 D13 -2.72307 -0.00063 0.00000 -0.00513 -0.00508 -2.72815 D14 1.91680 -0.00440 0.00000 -0.03885 -0.03801 1.87879 D15 0.01883 0.00005 0.00000 0.00948 0.00964 0.02847 D16 1.43884 -0.00189 0.00000 -0.02599 -0.02683 1.41201 D17 0.56226 -0.00425 0.00000 -0.01672 -0.01678 0.54547 D18 2.72224 -0.00645 0.00000 -0.02111 -0.02132 2.70092 D19 -1.54473 -0.00451 0.00000 -0.02341 -0.02354 -1.56827 D20 -2.96447 0.00098 0.00000 0.01029 0.01033 -2.95414 D21 -0.80449 -0.00122 0.00000 0.00590 0.00580 -0.79869 D22 1.21173 0.00072 0.00000 0.00360 0.00358 1.21531 D23 -0.56227 0.00207 0.00000 0.02831 0.02814 -0.53413 D24 1.54474 0.00258 0.00000 0.03299 0.03283 1.57757 D25 -2.72224 0.00293 0.00000 0.03660 0.03659 -2.68566 D26 1.31935 -0.00201 0.00000 -0.03653 -0.03674 1.28261 D27 -2.85683 -0.00149 0.00000 -0.03185 -0.03205 -2.88888 D28 -0.84062 -0.00114 0.00000 -0.02825 -0.02830 -0.86892 D29 2.96466 0.00038 0.00000 0.01042 0.01024 2.97491 D30 -1.21151 0.00089 0.00000 0.01510 0.01493 -1.19658 D31 0.80469 0.00124 0.00000 0.01870 0.01868 0.82338 D32 1.42089 -0.00131 0.00000 -0.02388 -0.02376 1.39713 D33 -2.75529 -0.00080 0.00000 -0.01920 -0.01907 -2.77436 D34 -0.73908 -0.00045 0.00000 -0.01560 -0.01532 -0.75440 D35 0.92545 -0.00313 0.00000 0.02210 0.02018 0.94563 D36 2.96878 -0.00284 0.00000 -0.00395 -0.00540 2.96339 D37 -1.16409 -0.00214 0.00000 0.00164 0.00258 -1.16150 D38 0.87925 -0.00185 0.00000 -0.02440 -0.02300 0.85626 D39 3.09651 -0.00198 0.00000 0.00475 0.00432 3.10083 D40 -1.14334 -0.00169 0.00000 -0.02129 -0.02126 -1.16460 D41 0.00000 0.00115 0.00000 -0.01272 -0.01292 -0.01292 D42 -2.16130 0.00635 0.00000 0.02012 0.01990 -2.14141 D43 2.09100 0.00199 0.00000 0.00244 0.00225 2.09325 D44 -2.09097 -0.00159 0.00000 -0.02026 -0.02029 -2.11127 D45 2.03090 0.00361 0.00000 0.01258 0.01253 2.04343 D46 0.00002 -0.00076 0.00000 -0.00510 -0.00512 -0.00510 D47 2.16128 -0.00207 0.00000 -0.02480 -0.02479 2.13649 D48 -0.00003 0.00313 0.00000 0.00805 0.00803 0.00800 D49 -2.03091 -0.00123 0.00000 -0.00963 -0.00961 -2.04053 D50 0.80308 -0.00292 0.00000 -0.02018 -0.02041 0.78267 D51 -1.39312 -0.00222 0.00000 -0.01636 -0.01616 -1.40929 D52 2.83042 -0.00139 0.00000 -0.01720 -0.01721 2.81321 D53 -0.92389 -0.00155 0.00000 0.04063 0.04072 -0.88317 D54 1.27231 -0.00293 0.00000 0.02936 0.02908 1.30140 D55 -2.95128 -0.00138 0.00000 0.03981 0.03968 -2.91160 D56 2.09822 -0.01136 0.00000 -0.07656 -0.07736 2.02086 D57 -1.53703 -0.00522 0.00000 -0.06452 -0.06517 -1.60220 D58 0.00011 -0.00333 0.00000 -0.00627 -0.00625 -0.00614 D59 2.64805 0.00281 0.00000 0.00577 0.00594 2.65399 D60 -2.64835 -0.00628 0.00000 -0.00414 -0.00416 -2.65251 D61 -0.00041 -0.00014 0.00000 0.00790 0.00803 0.00762 D62 1.11057 0.00174 0.00000 0.03369 0.03352 1.14409 D63 -0.44612 0.00202 0.00000 0.02585 0.02531 -0.42081 D64 -2.04113 -0.00009 0.00000 0.02029 0.02017 -2.02096 D65 -3.12585 0.00182 0.00000 0.00612 0.00611 -3.11974 D66 1.60063 0.00210 0.00000 -0.00173 -0.00209 1.59854 D67 0.00563 -0.00001 0.00000 -0.00729 -0.00723 -0.00160 D68 -0.44398 0.00469 0.00000 0.01299 0.01281 -0.43117 D69 -2.00068 0.00497 0.00000 0.00514 0.00461 -1.99607 D70 2.68750 0.00286 0.00000 -0.00041 -0.00053 2.68697 D71 3.12573 -0.00021 0.00000 -0.00064 -0.00062 3.12511 D72 -1.64822 0.00538 0.00000 0.03582 0.03552 -1.61270 D73 -0.00582 0.00564 0.00000 0.01789 0.01781 0.01200 D74 0.44433 -0.00555 0.00000 -0.01433 -0.01431 0.43001 D75 1.95357 0.00004 0.00000 0.02213 0.02182 1.97539 D76 -2.68722 0.00031 0.00000 0.00420 0.00412 -2.68310 D77 0.16305 -0.00215 0.00000 -0.01440 -0.01502 0.14803 D78 2.51408 -0.00064 0.00000 -0.01487 -0.01523 2.49884 D79 -1.72500 -0.00200 0.00000 -0.02698 -0.02562 -1.75062 D80 0.00934 -0.00566 0.00000 -0.02243 -0.02233 -0.01298 D81 -3.12430 -0.00104 0.00000 -0.00776 -0.00774 -3.13204 D82 1.44105 0.00554 0.00000 0.04709 0.04677 1.48781 D83 -0.07121 0.00090 0.00000 -0.00457 -0.00524 -0.07645 D84 -2.41759 -0.00060 0.00000 -0.00865 -0.00839 -2.42597 D85 1.82378 -0.00079 0.00000 -0.00362 -0.00441 1.81938 D86 -0.00927 0.00358 0.00000 0.01854 0.01841 0.00914 D87 3.12432 0.00213 0.00000 0.00791 0.00781 3.13213 D88 -1.43090 -0.00417 0.00000 -0.04716 -0.04693 -1.47783 Item Value Threshold Converged? Maximum Force 0.019947 0.000450 NO RMS Force 0.004854 0.000300 NO Maximum Displacement 0.255875 0.001800 NO RMS Displacement 0.055408 0.001200 NO Predicted change in Energy=-1.247376D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585529 -0.689328 -0.761599 2 6 0 2.562041 0.713019 -0.771956 3 6 0 1.620291 -1.361067 -0.027253 4 6 0 1.557835 1.357666 -0.066094 5 6 0 1.021676 0.760160 1.191614 6 6 0 1.066503 -0.761136 1.215368 7 6 0 -0.244926 0.703223 -1.086309 8 6 0 -0.233283 -0.697378 -1.104661 9 6 0 -1.400471 -1.149891 -0.291005 10 6 0 -1.420348 1.127683 -0.271169 11 8 0 -1.901990 2.202706 0.046461 12 8 0 -1.867647 -2.235853 0.010642 13 1 0 3.263329 -1.234936 -1.434877 14 1 0 3.227201 1.273261 -1.445700 15 1 0 1.504192 -2.452009 -0.132808 16 1 0 1.393152 2.440481 -0.190118 17 1 0 1.633469 1.159321 2.047980 18 1 0 -0.031396 1.111602 1.355255 19 1 0 0.041729 -1.188982 1.381802 20 1 0 1.704629 -1.094332 2.080477 21 1 0 0.146098 1.370090 -1.856174 22 1 0 0.176026 -1.334962 -1.891510 23 8 0 -2.096281 -0.020465 0.184741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402582 0.000000 3 C 1.386428 2.396520 0.000000 4 C 2.393756 1.386449 2.719727 0.000000 5 C 2.891659 2.496108 2.518647 1.492082 0.000000 6 C 2.494192 2.891233 1.486844 2.524455 1.522142 7 C 3.171137 2.824531 2.976899 2.172344 2.607001 8 C 2.839623 3.148611 2.244333 2.917178 2.995366 9 C 4.040022 4.404912 3.039600 3.884585 3.422462 10 C 4.425958 4.035115 3.936859 2.994080 2.870241 11 O 5.399505 4.776667 5.011226 3.563306 3.455451 12 O 4.776910 5.378702 3.596164 4.965198 4.326542 13 H 1.100183 2.173889 2.167230 3.391734 3.987966 14 H 2.175200 1.100109 3.396150 2.167307 3.476067 15 H 2.161414 3.397787 1.102168 3.810636 3.507840 16 H 3.397655 2.165401 3.811808 1.102266 2.206956 17 H 3.495376 3.002244 3.264831 2.124704 1.125603 18 H 3.817423 3.377841 3.279251 2.146261 1.122163 19 H 3.363739 3.822075 2.122948 3.298544 2.189891 20 H 3.002900 3.483971 2.126214 3.262148 2.166944 21 H 3.374926 2.728379 3.602418 2.279812 3.229189 22 H 2.738475 3.337767 2.358397 3.534371 3.822344 23 O 4.823099 4.811781 3.956648 3.913403 3.368208 6 7 8 9 10 6 C 0.000000 7 C 3.026865 0.000000 8 C 2.660083 1.400770 0.000000 9 C 2.916548 2.324182 1.493027 0.000000 10 C 3.458592 1.492058 2.331240 2.277747 0.000000 11 O 4.354614 2.505490 3.538383 3.406657 1.220058 12 O 3.497912 3.531953 2.506382 1.220065 3.404830 13 H 3.474813 4.023159 3.553070 4.802781 5.373361 14 H 3.986060 3.536916 3.996834 5.349798 4.795876 15 H 2.206400 3.731496 2.653685 3.187100 4.624529 16 H 3.511758 2.550396 3.650731 4.550305 3.105766 17 H 2.168605 3.682412 4.107461 4.473041 3.834742 18 H 2.175338 2.484674 3.060123 3.114304 2.138855 19 H 1.122904 3.123169 2.549472 2.209017 3.199519 20 H 1.125451 4.130436 3.749424 3.907514 4.498119 21 H 3.850148 1.091010 2.232292 3.345435 2.241596 22 H 3.282517 2.231535 1.092327 2.254155 3.352393 23 O 3.407930 2.359409 2.364641 1.409286 1.408185 11 12 13 14 15 11 O 0.000000 12 O 4.438836 0.000000 13 H 6.379049 5.423861 0.000000 14 H 5.422086 6.355493 2.508480 0.000000 15 H 5.770666 3.381804 2.504239 4.309302 0.000000 16 H 3.312170 5.704490 4.307629 2.510503 4.894085 17 H 4.194545 5.285429 4.529812 3.841713 4.220693 18 H 2.530332 4.047870 4.913887 4.299993 4.155921 19 H 4.130949 2.573273 4.279544 4.919822 2.455215 20 H 5.292957 4.283508 3.847990 4.511945 2.604245 21 H 2.916836 4.532438 4.084211 3.109834 4.407137 22 H 4.537508 2.933665 3.122492 4.038718 2.470800 23 O 2.235925 2.233948 5.729181 5.715902 4.356219 16 17 18 19 20 16 H 0.000000 17 H 2.590020 0.000000 18 H 2.486651 1.803862 0.000000 19 H 4.179746 2.914096 2.301899 0.000000 20 H 4.212781 2.255010 2.899289 1.806196 0.000000 21 H 2.340218 4.183194 3.226701 4.128467 4.898941 22 H 4.316259 4.885198 4.070649 3.279317 4.262771 23 O 4.286364 4.332965 2.629721 2.714678 4.381087 21 22 23 21 H 0.000000 22 H 2.705448 0.000000 23 O 3.335752 3.346954 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 -2.518636 0.673080 -0.557974 2 6 0 -2.488973 -0.729154 -0.567841 3 6 0 -1.528566 1.350180 0.137352 4 6 0 -1.454886 -1.368276 0.098814 5 6 0 -0.872729 -0.766789 1.333972 6 6 0 -0.923750 0.754309 1.357942 7 6 0 0.303462 -0.706642 -0.991842 8 6 0 0.284520 0.693867 -1.011124 9 6 0 1.480518 1.152779 -0.244235 10 6 0 1.511872 -1.124653 -0.222915 11 8 0 2.010631 -2.197042 0.076692 12 8 0 1.954027 2.241263 0.037808 13 1 0 -3.224828 1.214724 -1.204749 14 1 0 -3.177351 -1.293288 -1.214470 15 1 0 -1.421822 2.441526 0.026243 16 1 0 -1.290091 -2.450457 -0.030479 17 1 0 -1.448650 -1.167784 2.214029 18 1 0 0.187583 -1.113123 1.456617 19 1 0 0.104729 1.187125 1.483706 20 1 0 -1.529087 1.085549 2.247034 21 1 0 -0.114252 -1.376236 -1.745143 22 1 0 -0.158269 1.328603 -1.781985 23 8 0 2.199722 0.027173 0.205038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2767112 0.8263983 0.6277954 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2230524522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\3 exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004030 0.004278 0.000228 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.404136255370E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9991 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 -0.009238013 -0.010433520 0.002123718 2 6 -0.009617770 0.009074811 0.000207768 3 6 0.014757594 -0.000119314 0.004541047 4 6 0.013301436 0.002369626 0.012374716 5 6 0.004503555 -0.000298022 0.003133221 6 6 0.001998617 -0.000516982 0.001191397 7 6 -0.008232443 -0.012827751 -0.019605024 8 6 -0.008904451 0.011647393 -0.013404746 9 6 0.000945264 -0.002180195 -0.001635541 10 6 -0.001005589 0.000724923 -0.000337918 11 8 -0.000368835 -0.000519484 -0.000893123 12 8 0.000051573 0.000476549 -0.000424571 13 1 -0.000686486 0.000352445 -0.000430841 14 1 -0.000679591 -0.000447092 -0.000464911 15 1 -0.001291197 0.000653518 -0.000461222 16 1 0.000579375 0.000086271 0.000451935 17 1 0.000076353 0.000087709 0.000037414 18 1 0.002427228 0.001093899 0.007785457 19 1 0.000919663 0.001089403 0.007536181 20 1 0.000099048 -0.000451036 -0.000152721 21 1 -0.000351853 0.000716831 -0.002962092 22 1 0.000571708 -0.000626189 0.001060232 23 8 0.000144814 0.000046208 0.000329622 ------------------------------------------------------------------- Cartesian Forces: Max 0.019605024 RMS 0.005580971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012350820 RMS 0.002657377 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 --- -0.07676 0.00197 0.00498 0.00708 0.00964 Eigenvalues --- 0.01046 0.01164 0.01453 0.01566 0.01617 Eigenvalues --- 0.01782 0.01925 0.02092 0.02211 0.02395 Eigenvalues --- 0.02647 0.02839 0.02914 0.03054 0.03243 Eigenvalues --- 0.03846 0.04088 0.04419 0.05013 0.05604 Eigenvalues --- 0.05743 0.06372 0.07039 0.07672 0.09132 Eigenvalues --- 0.09655 0.10292 0.10845 0.11190 0.11955 Eigenvalues --- 0.13031 0.15196 0.15976 0.17525 0.23170 Eigenvalues --- 0.26365 0.28608 0.29201 0.29905 0.31507 Eigenvalues --- 0.32278 0.34335 0.34500 0.34889 0.35723 Eigenvalues --- 0.36010 0.36432 0.36951 0.38204 0.39386 Eigenvalues --- 0.41285 0.43695 0.51631 0.55788 0.61726 Eigenvalues --- 0.70647 1.17153 1.18201 Eigenvectors required to have negative eigenvalues: R9 D60 D57 A52 D75 1 -0.53100 0.19793 -0.17905 -0.16757 0.16663 D69 D70 A16 D59 R17 1 -0.16568 -0.16334 0.15169 -0.14553 0.14226 RFO step: Lambda0=1.473488022D-03 Lambda=-1.36697491D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.04938659 RMS(Int)= 0.00110597 Iteration 2 RMS(Cart)= 0.00163720 RMS(Int)= 0.00041796 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00041796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65050 0.00845 0.00000 0.00064 0.00074 2.65123 R2 2.61997 -0.00864 0.00000 -0.00174 -0.00136 2.61861 R3 2.07905 -0.00033 0.00000 -0.00034 -0.00034 2.07871 R4 2.62001 -0.00732 0.00000 -0.00138 -0.00166 2.61835 R5 2.07890 -0.00035 0.00000 -0.00047 -0.00047 2.07843 R6 2.80973 -0.00195 0.00000 -0.00106 -0.00080 2.80893 R7 2.08280 -0.00047 0.00000 -0.00003 -0.00003 2.08277 R8 2.81963 0.00277 0.00000 -0.00265 -0.00293 2.81670 R9 4.10514 0.00853 0.00000 0.00033 0.00044 4.10558 R10 2.08298 -0.00005 0.00000 0.00019 0.00019 2.08317 R11 4.30822 0.00936 0.00000 0.10647 0.10635 4.41457 R12 2.87643 0.00042 0.00000 -0.00159 -0.00202 2.87441 R13 2.12708 0.00010 0.00000 -0.00031 -0.00031 2.12678 R14 2.12058 0.00074 0.00000 0.00091 0.00127 2.12185 R15 2.12198 0.00300 0.00000 0.00037 0.00043 2.12241 R16 2.12679 0.00007 0.00000 -0.00065 -0.00065 2.12614 R17 2.64707 -0.00873 0.00000 -0.00027 -0.00018 2.64690 R18 2.81958 0.00210 0.00000 0.00005 -0.00020 2.81938 R19 2.06171 -0.00214 0.00000 -0.00051 -0.00069 2.06102 R20 2.82141 0.00116 0.00000 -0.00028 -0.00060 2.82081 R21 2.06420 -0.00018 0.00000 -0.00073 -0.00073 2.06347 R22 2.30559 -0.00055 0.00000 0.00000 0.00000 2.30559 R23 4.17444 0.01235 0.00000 0.11843 0.11841 4.29284 R24 2.66316 0.00030 0.00000 0.00031 0.00043 2.66359 R25 2.30558 -0.00054 0.00000 -0.00004 -0.00004 2.30554 R26 4.04185 0.00803 0.00000 0.12306 0.12323 4.16508 R27 2.66108 -0.00026 0.00000 0.00010 0.00037 2.66145 A1 2.06767 0.00056 0.00000 0.00156 0.00136 2.06903 A2 2.09629 -0.00042 0.00000 -0.00142 -0.00135 2.09494 A3 2.10921 0.00002 0.00000 0.00065 0.00073 2.10994 A4 2.06378 0.00062 0.00000 0.00060 -0.00027 2.06351 A5 2.09853 -0.00010 0.00000 -0.00077 -0.00037 2.09815 A6 2.10941 -0.00040 0.00000 0.00092 0.00137 2.11078 A7 2.10189 0.00096 0.00000 0.00565 0.00585 2.10774 A8 2.09692 0.00066 0.00000 0.00276 0.00265 2.09957 A9 2.02660 -0.00052 0.00000 -0.00215 -0.00238 2.02423 A10 2.09811 -0.00122 0.00000 0.00727 0.00841 2.10652 A11 1.79456 -0.00409 0.00000 -0.08697 -0.08797 1.70659 A12 2.10329 0.00166 0.00000 0.00143 0.00113 2.10442 A13 1.62211 -0.00252 0.00000 -0.07930 -0.07906 1.54305 A14 1.54782 0.00432 0.00000 0.06965 0.07012 1.61794 A15 2.02033 -0.00022 0.00000 -0.00406 -0.00496 2.01536 A16 2.02809 0.00265 0.00000 0.06004 0.05989 2.08798 A17 1.69020 -0.00066 0.00000 0.01070 0.01083 1.70103 A18 1.38349 0.00006 0.00000 0.01199 0.01194 1.39543 A19 1.98537 0.00030 0.00000 0.00135 0.00076 1.98613 A20 1.87967 0.00122 0.00000 0.00119 0.00112 1.88079 A21 1.91210 -0.00165 0.00000 -0.00348 -0.00272 1.90938 A22 1.90344 -0.00067 0.00000 0.00163 0.00207 1.90551 A23 1.91598 0.00062 0.00000 -0.00121 -0.00163 1.91435 A24 1.86299 0.00019 0.00000 0.00057 0.00048 1.86347 A25 1.98362 0.00082 0.00000 0.00145 0.00129 1.98491 A26 1.88604 -0.00177 0.00000 -0.01042 -0.00969 1.87635 A27 1.88786 -0.00031 0.00000 0.00361 0.00344 1.89131 A28 1.93504 -0.00033 0.00000 0.00250 0.00153 1.93657 A29 1.90137 -0.00018 0.00000 0.00190 0.00232 1.90369 A30 1.86577 0.00185 0.00000 0.00097 0.00110 1.86686 A31 1.87599 0.00174 0.00000 0.00015 -0.00058 1.87541 A32 1.88755 -0.00557 0.00000 -0.05988 -0.06050 1.82706 A33 1.87355 0.00106 0.00000 -0.00054 -0.00082 1.87273 A34 2.21297 -0.00013 0.00000 0.00450 0.00446 2.21743 A35 2.08744 0.00003 0.00000 -0.00452 -0.00420 2.08324 A36 1.86441 0.00145 0.00000 0.00027 0.00042 1.86483 A37 2.20952 0.00000 0.00000 0.00280 0.00269 2.21222 A38 2.10435 0.00030 0.00000 -0.00008 -0.00009 2.10426 A39 2.35160 0.00085 0.00000 0.00044 0.00055 2.35215 A40 1.47833 0.00647 0.00000 0.06754 0.06738 1.54571 A41 1.90398 -0.00095 0.00000 0.00032 0.00050 1.90448 A42 1.61783 -0.00233 0.00000 -0.02900 -0.02887 1.58896 A43 2.02730 0.00004 0.00000 -0.00079 -0.00107 2.02623 A44 1.65177 -0.00241 0.00000 -0.04497 -0.04535 1.60642 A45 2.35165 0.00052 0.00000 -0.00051 -0.00061 2.35104 A46 1.47235 0.00460 0.00000 0.06237 0.06200 1.53435 A47 1.89976 -0.00094 0.00000 0.00075 0.00112 1.90089 A48 1.63586 -0.00326 0.00000 -0.03548 -0.03510 1.60076 A49 2.03157 0.00041 0.00000 -0.00031 -0.00058 2.03098 A50 1.63022 -0.00073 0.00000 -0.02746 -0.02769 1.60253 A51 2.09540 -0.00126 0.00000 -0.06653 -0.06636 2.02904 A52 2.06784 -0.00180 0.00000 -0.06888 -0.06913 1.99871 A53 1.88298 -0.00066 0.00000 -0.00088 -0.00133 1.88165 D1 -0.02060 -0.00138 0.00000 -0.00829 -0.00809 -0.02868 D2 -3.00143 -0.00224 0.00000 -0.01362 -0.01335 -3.01477 D3 2.97073 -0.00018 0.00000 -0.00235 -0.00238 2.96835 D4 -0.01010 -0.00104 0.00000 -0.00768 -0.00764 -0.01774 D5 -0.55323 0.00293 0.00000 0.02178 0.02163 -0.53159 D6 2.96076 -0.00038 0.00000 0.00281 0.00254 2.96330 D7 2.73979 0.00176 0.00000 0.01598 0.01606 2.75584 D8 -0.02941 -0.00155 0.00000 -0.00299 -0.00304 -0.03245 D9 0.57525 -0.00142 0.00000 -0.01419 -0.01404 0.56121 D10 -1.10100 -0.00372 0.00000 -0.04638 -0.04544 -1.14644 D11 -2.95132 -0.00082 0.00000 -0.00112 -0.00103 -2.95235 D12 -1.56778 -0.00234 0.00000 -0.03406 -0.03468 -1.60246 D13 -2.72815 -0.00053 0.00000 -0.00899 -0.00892 -2.73706 D14 1.87879 -0.00283 0.00000 -0.04118 -0.04031 1.83848 D15 0.02847 0.00008 0.00000 0.00408 0.00410 0.03257 D16 1.41201 -0.00144 0.00000 -0.02886 -0.02955 1.38246 D17 0.54547 -0.00279 0.00000 -0.01086 -0.01066 0.53482 D18 2.70092 -0.00397 0.00000 -0.01437 -0.01495 2.68597 D19 -1.56827 -0.00287 0.00000 -0.01677 -0.01692 -1.58519 D20 -2.95414 0.00061 0.00000 0.00831 0.00859 -2.94555 D21 -0.79869 -0.00056 0.00000 0.00480 0.00429 -0.79440 D22 1.21531 0.00054 0.00000 0.00239 0.00233 1.21764 D23 -0.53413 0.00140 0.00000 0.02315 0.02293 -0.51120 D24 1.57757 0.00160 0.00000 0.02691 0.02683 1.60440 D25 -2.68566 0.00163 0.00000 0.02641 0.02658 -2.65908 D26 1.28261 -0.00093 0.00000 -0.03575 -0.03632 1.24629 D27 -2.88888 -0.00074 0.00000 -0.03199 -0.03242 -2.92130 D28 -0.86892 -0.00071 0.00000 -0.03249 -0.03267 -0.90159 D29 2.97491 0.00041 0.00000 0.00965 0.00943 2.98434 D30 -1.19658 0.00061 0.00000 0.01341 0.01333 -1.18325 D31 0.82338 0.00064 0.00000 0.01291 0.01308 0.83646 D32 1.39713 -0.00084 0.00000 -0.03209 -0.03224 1.36488 D33 -2.77436 -0.00064 0.00000 -0.02833 -0.02835 -2.80270 D34 -0.75440 -0.00061 0.00000 -0.02883 -0.02859 -0.78299 D35 0.94563 -0.00089 0.00000 0.03134 0.02963 0.97526 D36 2.96339 -0.00158 0.00000 0.00046 -0.00077 2.96262 D37 -1.16150 -0.00027 0.00000 0.01580 0.01650 -1.14500 D38 0.85626 -0.00096 0.00000 -0.01508 -0.01389 0.84236 D39 3.10083 -0.00055 0.00000 0.01104 0.01051 3.11134 D40 -1.16460 -0.00124 0.00000 -0.01984 -0.01988 -1.18448 D41 -0.01292 0.00092 0.00000 -0.01043 -0.01065 -0.02357 D42 -2.14141 0.00289 0.00000 0.00028 -0.00007 -2.14147 D43 2.09325 0.00093 0.00000 -0.00351 -0.00372 2.08953 D44 -2.11127 -0.00035 0.00000 -0.01399 -0.01406 -2.12532 D45 2.04343 0.00161 0.00000 -0.00328 -0.00348 2.03996 D46 -0.00510 -0.00034 0.00000 -0.00707 -0.00713 -0.01223 D47 2.13649 -0.00055 0.00000 -0.01493 -0.01489 2.12160 D48 0.00800 0.00141 0.00000 -0.00422 -0.00431 0.00369 D49 -2.04053 -0.00054 0.00000 -0.00802 -0.00797 -2.04849 D50 0.78267 -0.00160 0.00000 -0.01963 -0.01989 0.76278 D51 -1.40929 -0.00126 0.00000 -0.01807 -0.01784 -1.42712 D52 2.81321 -0.00090 0.00000 -0.01969 -0.01970 2.79351 D53 -0.88317 -0.00045 0.00000 0.05232 0.05188 -0.83129 D54 1.30140 -0.00087 0.00000 0.04856 0.04782 1.34922 D55 -2.91160 -0.00016 0.00000 0.05282 0.05214 -2.85946 D56 2.02086 -0.00699 0.00000 -0.07192 -0.07256 1.94831 D57 -1.60220 -0.00313 0.00000 -0.06573 -0.06620 -1.66840 D58 -0.00614 -0.00192 0.00000 -0.00210 -0.00206 -0.00819 D59 2.65399 0.00195 0.00000 0.00409 0.00430 2.65829 D60 -2.65251 -0.00401 0.00000 0.00068 0.00066 -2.65185 D61 0.00762 -0.00014 0.00000 0.00687 0.00701 0.01463 D62 1.14409 0.00116 0.00000 0.03232 0.03209 1.17618 D63 -0.42081 0.00125 0.00000 0.02051 0.02011 -0.40070 D64 -2.02096 0.00038 0.00000 0.02858 0.02839 -1.99256 D65 -3.11974 0.00093 0.00000 0.00202 0.00199 -3.11775 D66 1.59854 0.00102 0.00000 -0.00979 -0.00999 1.58855 D67 -0.00160 0.00015 0.00000 -0.00173 -0.00171 -0.00331 D68 -0.43117 0.00275 0.00000 0.00240 0.00235 -0.42882 D69 -1.99607 0.00284 0.00000 -0.00941 -0.00964 -2.00571 D70 2.68697 0.00198 0.00000 -0.00134 -0.00135 2.68561 D71 3.12511 0.00034 0.00000 0.00386 0.00395 3.12906 D72 -1.61270 0.00338 0.00000 0.02995 0.03007 -1.58262 D73 0.01200 0.00310 0.00000 0.00529 0.00519 0.01719 D74 0.43001 -0.00312 0.00000 -0.00283 -0.00284 0.42717 D75 1.97539 -0.00008 0.00000 0.02325 0.02328 1.99867 D76 -2.68310 -0.00036 0.00000 -0.00140 -0.00160 -2.68470 D77 0.14803 -0.00163 0.00000 -0.02868 -0.02910 0.11894 D78 2.49884 -0.00075 0.00000 -0.02753 -0.02792 2.47092 D79 -1.75062 -0.00120 0.00000 -0.03583 -0.03431 -1.78492 D80 -0.01298 -0.00299 0.00000 -0.00636 -0.00624 -0.01922 D81 -3.13204 -0.00082 0.00000 -0.00525 -0.00528 -3.13732 D82 1.48781 0.00300 0.00000 0.04989 0.04956 1.53737 D83 -0.07645 0.00050 0.00000 -0.00134 -0.00184 -0.07829 D84 -2.42597 -0.00023 0.00000 -0.00310 -0.00292 -2.42889 D85 1.81938 -0.00024 0.00000 0.00356 0.00240 1.82177 D86 0.00914 0.00180 0.00000 0.00504 0.00495 0.01408 D87 3.13213 0.00119 0.00000 0.00206 0.00200 3.13414 D88 -1.47783 -0.00279 0.00000 -0.05165 -0.05122 -1.52905 Item Value Threshold Converged? Maximum Force 0.012351 0.000450 NO RMS Force 0.002657 0.000300 NO Maximum Displacement 0.230563 0.001800 NO RMS Displacement 0.050225 0.001200 NO Predicted change in Energy=-6.397234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503814 -0.694271 -0.775458 2 6 0 2.495534 0.708666 -0.781146 3 6 0 1.574692 -1.358790 0.008975 4 6 0 1.533840 1.361461 -0.026954 5 6 0 1.031552 0.767498 1.244501 6 6 0 1.071692 -0.752836 1.269631 7 6 0 -0.210762 0.704866 -1.142903 8 6 0 -0.191791 -0.695483 -1.166507 9 6 0 -1.339274 -1.157820 -0.331214 10 6 0 -1.373579 1.118752 -0.304761 11 8 0 -1.856406 2.189805 0.024205 12 8 0 -1.792304 -2.247407 -0.021187 13 1 0 3.141320 -1.243917 -1.483613 14 1 0 3.137735 1.263136 -1.481024 15 1 0 1.441411 -2.448392 -0.089735 16 1 0 1.375072 2.446613 -0.138522 17 1 0 1.664847 1.167982 2.084244 18 1 0 -0.017343 1.121304 1.432629 19 1 0 0.050917 -1.178464 1.465297 20 1 0 1.734961 -1.089209 2.113902 21 1 0 0.158875 1.380171 -1.915456 22 1 0 0.209014 -1.330186 -1.959506 23 8 0 -2.036461 -0.034608 0.157711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402973 0.000000 3 C 1.385709 2.397210 0.000000 4 C 2.393144 1.385569 2.720795 0.000000 5 C 2.895610 2.499991 2.518458 1.490531 0.000000 6 C 2.497357 2.892923 1.486420 2.522888 1.521071 7 C 3.075959 2.730371 2.961984 2.172578 2.692019 8 C 2.723822 3.056446 2.223106 2.916745 3.074060 9 C 3.896351 4.288585 2.940632 3.833292 3.436647 10 C 4.306133 3.919841 3.863800 2.930728 2.882403 11 O 5.288560 4.667092 4.936111 3.490349 3.442729 12 O 4.630096 5.263219 3.482416 4.907871 4.320392 13 H 1.100004 2.173265 2.166872 3.390256 3.992432 14 H 2.175114 1.099858 3.396718 2.167133 3.479964 15 H 2.162373 3.399448 1.102152 3.811491 3.505727 16 H 3.397778 2.165378 3.813489 1.102366 2.202314 17 H 3.514221 3.018522 3.271001 2.124090 1.125442 18 H 3.811587 3.374259 3.272955 2.143415 1.122832 19 H 3.357399 3.818890 2.115486 3.298044 2.190243 20 H 3.015877 3.491724 2.128163 3.260291 2.167488 21 H 3.331912 2.682826 3.634540 2.336091 3.335006 22 H 2.659410 3.282320 2.395999 3.568597 3.916951 23 O 4.681886 4.687526 3.849157 3.837989 3.352192 6 7 8 9 10 6 C 0.000000 7 C 3.096757 0.000000 8 C 2.744895 1.400677 0.000000 9 C 2.922238 2.324215 1.492711 0.000000 10 C 3.458454 1.491954 2.330382 2.276984 0.000000 11 O 4.334049 2.505060 3.537460 3.405927 1.220039 12 O 3.478855 3.532059 2.506366 1.220064 3.403935 13 H 3.479206 3.892338 3.392781 4.627219 5.230316 14 H 3.987327 3.411514 3.875675 5.217920 4.664375 15 H 2.204423 3.712395 2.626686 3.075077 4.549167 16 H 3.508762 2.560729 3.658495 4.516275 3.057112 17 H 2.169094 3.761232 4.181746 4.502059 3.865463 18 H 2.173699 2.616142 3.175950 3.170654 2.204066 19 H 1.123133 3.227711 2.686740 2.271675 3.231021 20 H 1.125107 4.196585 3.824720 3.928641 4.515312 21 H 3.940525 1.090645 2.234330 3.345993 2.238548 22 H 3.391883 2.232597 1.091943 2.253495 3.352623 23 O 3.378289 2.360423 2.364977 1.409512 1.408380 11 12 13 14 15 11 O 0.000000 12 O 4.437908 0.000000 13 H 6.248298 5.242741 0.000000 14 H 5.297723 6.225779 2.507057 0.000000 15 H 5.692227 3.240681 2.506660 4.311455 0.000000 16 H 3.245748 5.663910 4.306845 2.511953 4.895698 17 H 4.205604 5.296190 4.552674 3.858704 4.225432 18 H 2.550981 4.075817 4.906719 4.296977 4.145876 19 H 4.130359 2.598026 4.272112 4.916367 2.442195 20 H 5.293079 4.282713 3.865733 4.519380 2.605680 21 H 2.911898 4.533727 3.995911 3.012646 4.431258 22 H 4.537776 2.933198 2.971924 3.941024 2.503044 23 O 2.235678 2.233405 5.564691 5.580493 4.240658 16 17 18 19 20 16 H 0.000000 17 H 2.580612 0.000000 18 H 2.482697 1.804590 0.000000 19 H 4.179331 2.914391 2.301013 0.000000 20 H 4.207728 2.258475 2.901908 1.806837 0.000000 21 H 2.402900 4.279087 3.362699 4.241198 4.981728 22 H 4.351998 4.971138 4.191375 3.431805 4.356516 23 O 4.228803 4.342515 2.652996 2.715757 4.377499 21 22 23 21 H 0.000000 22 H 2.711179 0.000000 23 O 3.334535 3.347132 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 -2.412816 0.687896 -0.602852 2 6 0 -2.403304 -0.714991 -0.615097 3 6 0 -1.466508 1.349868 0.162970 4 6 0 -1.423847 -1.370147 0.113763 5 6 0 -0.892965 -0.781391 1.375988 6 6 0 -0.933994 0.738770 1.408936 7 6 0 0.293930 -0.706641 -1.039102 8 6 0 0.273057 0.693779 -1.055907 9 6 0 1.439037 1.153575 -0.245189 10 6 0 1.476158 -1.123054 -0.229866 11 8 0 1.967481 -2.195061 0.083020 12 8 0 1.898033 2.242240 0.059257 13 1 0 -3.067009 1.240047 -1.293625 14 1 0 -3.060926 -1.266987 -1.302499 15 1 0 -1.336597 2.440047 0.066161 16 1 0 -1.266637 -2.454613 -0.006359 17 1 0 -1.506346 -1.186344 2.228276 18 1 0 0.160332 -1.134912 1.538287 19 1 0 0.090605 1.164610 1.582956 20 1 0 -1.577954 1.070613 2.269786 21 1 0 -0.092759 -1.378849 -1.805989 22 1 0 -0.146538 1.331624 -1.836570 23 8 0 2.148402 0.028919 0.222437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497767 0.8539392 0.6506623 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5500922724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\3 exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002487 0.004422 0.000607 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.468842332127E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9990 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 -0.003080902 -0.005061545 0.002111593 2 6 -0.004053675 0.003946050 0.000356483 3 6 0.009378118 -0.000448652 0.001271623 4 6 0.006906855 0.002584228 0.008274987 5 6 0.002361575 -0.000525005 0.001477483 6 6 0.000702037 -0.001160463 -0.000336443 7 6 -0.006091700 -0.005914289 -0.011329992 8 6 -0.007162508 0.005549481 -0.006383793 9 6 0.000241045 -0.001351752 -0.002957397 10 6 -0.000908764 0.000092217 -0.001760514 11 8 -0.000318074 -0.000069295 -0.000254400 12 8 0.000164552 -0.000077247 0.000001981 13 1 -0.000511860 0.000187136 -0.000358069 14 1 -0.000692495 -0.000313266 -0.000555474 15 1 -0.000681542 0.000220647 -0.000171591 16 1 0.000540797 0.000219789 0.000144200 17 1 0.000054701 0.000093307 -0.000026859 18 1 0.001481309 0.000907824 0.005569145 19 1 -0.000261627 0.001670327 0.006395680 20 1 0.000145314 -0.000533912 -0.000322473 21 1 0.000495576 0.000376520 -0.002553872 22 1 0.000372567 -0.000373918 0.000558170 23 8 0.000918702 -0.000018182 0.000849530 ------------------------------------------------------------------- Cartesian Forces: Max 0.011329992 RMS 0.003234533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008038300 RMS 0.001529362 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07167 0.00197 0.00498 0.00710 0.00966 Eigenvalues --- 0.01041 0.01142 0.01376 0.01564 0.01594 Eigenvalues --- 0.01653 0.01934 0.02047 0.02176 0.02383 Eigenvalues --- 0.02670 0.02847 0.02886 0.03055 0.03198 Eigenvalues --- 0.03838 0.04191 0.04457 0.04896 0.05602 Eigenvalues --- 0.05712 0.06360 0.07057 0.07670 0.09094 Eigenvalues --- 0.09583 0.10266 0.10811 0.11185 0.11915 Eigenvalues --- 0.12841 0.15031 0.15945 0.17513 0.23108 Eigenvalues --- 0.26263 0.28552 0.29151 0.29868 0.31489 Eigenvalues --- 0.32219 0.34316 0.34482 0.34870 0.35718 Eigenvalues --- 0.35999 0.36430 0.36932 0.38159 0.39344 Eigenvalues --- 0.41272 0.43686 0.51613 0.55753 0.61712 Eigenvalues --- 0.70634 1.17149 1.18198 Eigenvectors required to have negative eigenvalues: R9 D60 D70 D57 D69 1 0.54407 -0.20153 0.16780 0.16605 0.16384 D75 R11 D59 D17 D76 1 -0.16247 0.15573 0.15115 -0.15061 -0.14554 RFO step: Lambda0=1.427774874D-03 Lambda=-6.16264958D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.04114885 RMS(Int)= 0.00100401 Iteration 2 RMS(Cart)= 0.00142267 RMS(Int)= 0.00043831 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00043831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65123 0.00407 0.00000 -0.00732 -0.00728 2.64395 R2 2.61861 -0.00431 0.00000 0.00786 0.00809 2.62670 R3 2.07871 -0.00016 0.00000 -0.00035 -0.00035 2.07836 R4 2.61835 -0.00240 0.00000 0.00934 0.00914 2.62749 R5 2.07843 -0.00021 0.00000 -0.00044 -0.00044 2.07799 R6 2.80893 0.00024 0.00000 0.00191 0.00207 2.81100 R7 2.08277 -0.00012 0.00000 0.00010 0.00010 2.08287 R8 2.81670 0.00178 0.00000 0.00036 0.00049 2.81719 R9 4.10558 0.00670 0.00000 -0.02822 -0.02845 4.07712 R10 2.08317 0.00012 0.00000 0.00035 0.00035 2.08352 R11 4.41457 0.00607 0.00000 0.09987 0.09982 4.51439 R12 2.87441 0.00097 0.00000 0.00022 -0.00023 2.87418 R13 2.12678 0.00004 0.00000 -0.00020 -0.00020 2.12657 R14 2.12185 0.00064 0.00000 0.00220 0.00266 2.12451 R15 2.12241 0.00282 0.00000 0.00055 0.00062 2.12303 R16 2.12614 0.00000 0.00000 0.00015 0.00015 2.12629 R17 2.64690 -0.00375 0.00000 0.01115 0.01117 2.65807 R18 2.81938 0.00099 0.00000 -0.00397 -0.00451 2.81487 R19 2.06102 -0.00071 0.00000 0.00128 0.00137 2.06240 R20 2.82081 -0.00045 0.00000 -0.00498 -0.00523 2.81559 R21 2.06347 -0.00005 0.00000 0.00004 0.00004 2.06351 R22 2.30559 0.00001 0.00000 0.00067 0.00067 2.30625 R23 4.29284 0.00804 0.00000 0.12612 0.12610 4.41894 R24 2.66359 0.00000 0.00000 0.00061 0.00091 2.66450 R25 2.30554 0.00000 0.00000 0.00056 0.00056 2.30610 R26 4.16508 0.00489 0.00000 0.13821 0.13838 4.30346 R27 2.66145 0.00002 0.00000 0.00099 0.00131 2.66276 A1 2.06903 -0.00011 0.00000 -0.00276 -0.00295 2.06609 A2 2.09494 -0.00004 0.00000 0.00317 0.00322 2.09816 A3 2.10994 0.00016 0.00000 -0.00146 -0.00139 2.10855 A4 2.06351 0.00105 0.00000 -0.00073 -0.00134 2.06216 A5 2.09815 -0.00046 0.00000 0.00263 0.00290 2.10105 A6 2.11078 -0.00051 0.00000 -0.00235 -0.00204 2.10875 A7 2.10774 0.00048 0.00000 -0.00425 -0.00414 2.10360 A8 2.09957 0.00044 0.00000 0.00145 0.00143 2.10100 A9 2.02423 -0.00037 0.00000 -0.00052 -0.00066 2.02357 A10 2.10652 -0.00103 0.00000 -0.00333 -0.00252 2.10401 A11 1.70659 -0.00111 0.00000 -0.05934 -0.06017 1.64642 A12 2.10442 0.00062 0.00000 -0.00249 -0.00252 2.10190 A13 1.54305 -0.00066 0.00000 -0.05808 -0.05751 1.48554 A14 1.61794 0.00197 0.00000 0.07051 0.07089 1.68883 A15 2.01536 0.00036 0.00000 0.00056 -0.00033 2.01504 A16 2.08798 0.00118 0.00000 0.06389 0.06329 2.15128 A17 1.70103 -0.00068 0.00000 0.00757 0.00750 1.70852 A18 1.39543 -0.00003 0.00000 0.01308 0.01276 1.40819 A19 1.98613 -0.00016 0.00000 -0.00202 -0.00254 1.98359 A20 1.88079 0.00076 0.00000 0.00032 0.00007 1.88086 A21 1.90938 -0.00080 0.00000 0.00238 0.00363 1.91301 A22 1.90551 -0.00033 0.00000 0.00280 0.00344 1.90894 A23 1.91435 0.00074 0.00000 -0.00071 -0.00172 1.91263 A24 1.86347 -0.00023 0.00000 -0.00283 -0.00289 1.86058 A25 1.98491 0.00065 0.00000 -0.00128 -0.00133 1.98358 A26 1.87635 0.00054 0.00000 0.01202 0.01291 1.88926 A27 1.89131 -0.00105 0.00000 -0.00419 -0.00450 1.88681 A28 1.93657 -0.00127 0.00000 -0.00734 -0.00867 1.92790 A29 1.90369 0.00019 0.00000 0.00366 0.00428 1.90797 A30 1.86686 0.00097 0.00000 -0.00297 -0.00274 1.86412 A31 1.87541 0.00149 0.00000 0.00061 -0.00022 1.87520 A32 1.82706 -0.00302 0.00000 -0.05499 -0.05573 1.77132 A33 1.87273 -0.00007 0.00000 -0.00363 -0.00372 1.86902 A34 2.21743 -0.00033 0.00000 -0.00934 -0.00947 2.20796 A35 2.08324 0.00096 0.00000 0.00368 0.00376 2.08700 A36 1.86483 0.00140 0.00000 0.00123 0.00129 1.86612 A37 2.21222 -0.00027 0.00000 -0.00590 -0.00594 2.20628 A38 2.10426 -0.00001 0.00000 -0.00050 -0.00048 2.10377 A39 2.35215 0.00056 0.00000 0.00129 0.00138 2.35353 A40 1.54571 0.00313 0.00000 0.05692 0.05664 1.60235 A41 1.90448 -0.00081 0.00000 -0.00015 -0.00003 1.90445 A42 1.58896 -0.00112 0.00000 -0.02730 -0.02700 1.56196 A43 2.02623 0.00023 0.00000 -0.00090 -0.00115 2.02508 A44 1.60642 -0.00139 0.00000 -0.04575 -0.04621 1.56021 A45 2.35104 0.00047 0.00000 0.00060 0.00044 2.35148 A46 1.53435 0.00244 0.00000 0.05677 0.05617 1.59053 A47 1.90089 -0.00054 0.00000 0.00224 0.00258 1.90347 A48 1.60076 -0.00180 0.00000 -0.02884 -0.02846 1.57229 A49 2.03098 0.00007 0.00000 -0.00268 -0.00289 2.02809 A50 1.60253 -0.00065 0.00000 -0.03986 -0.03991 1.56261 A51 2.02904 -0.00039 0.00000 -0.07692 -0.07654 1.95250 A52 1.99871 -0.00040 0.00000 -0.07708 -0.07751 1.92120 A53 1.88165 0.00000 0.00000 0.00050 0.00000 1.88166 D1 -0.02868 -0.00011 0.00000 0.00421 0.00429 -0.02440 D2 -3.01477 -0.00068 0.00000 0.00766 0.00787 -3.00691 D3 2.96835 -0.00007 0.00000 -0.00410 -0.00423 2.96412 D4 -0.01774 -0.00064 0.00000 -0.00065 -0.00065 -0.01839 D5 -0.53159 0.00111 0.00000 -0.01862 -0.01887 -0.55047 D6 2.96330 -0.00064 0.00000 -0.00755 -0.00780 2.95550 D7 2.75584 0.00109 0.00000 -0.01063 -0.01070 2.74515 D8 -0.03245 -0.00066 0.00000 0.00043 0.00038 -0.03207 D9 0.56121 -0.00078 0.00000 0.01158 0.01186 0.57307 D10 -1.14644 -0.00219 0.00000 -0.03447 -0.03416 -1.18059 D11 -2.95235 -0.00084 0.00000 -0.00483 -0.00467 -2.95702 D12 -1.60246 -0.00138 0.00000 -0.02462 -0.02473 -1.62719 D13 -2.73706 -0.00020 0.00000 0.00856 0.00873 -2.72833 D14 1.83848 -0.00161 0.00000 -0.03748 -0.03729 1.80119 D15 0.03257 -0.00026 0.00000 -0.00784 -0.00780 0.02476 D16 1.38246 -0.00080 0.00000 -0.02763 -0.02786 1.35459 D17 0.53482 -0.00162 0.00000 0.01710 0.01752 0.55234 D18 2.68597 -0.00240 0.00000 0.01567 0.01500 2.70097 D19 -1.58519 -0.00153 0.00000 0.01629 0.01616 -1.56903 D20 -2.94555 0.00021 0.00000 0.00692 0.00737 -2.93818 D21 -0.79440 -0.00058 0.00000 0.00548 0.00485 -0.78955 D22 1.21764 0.00030 0.00000 0.00611 0.00601 1.22364 D23 -0.51120 0.00034 0.00000 -0.01177 -0.01198 -0.52318 D24 1.60440 0.00036 0.00000 -0.00929 -0.00921 1.59519 D25 -2.65908 0.00009 0.00000 -0.01122 -0.01068 -2.66976 D26 1.24629 0.00008 0.00000 -0.03874 -0.03967 1.20662 D27 -2.92130 0.00010 0.00000 -0.03626 -0.03690 -2.95820 D28 -0.90159 -0.00018 0.00000 -0.03818 -0.03838 -0.93997 D29 2.98434 0.00033 0.00000 0.00441 0.00419 2.98853 D30 -1.18325 0.00035 0.00000 0.00689 0.00696 -1.17629 D31 0.83646 0.00007 0.00000 0.00496 0.00549 0.84195 D32 1.36488 -0.00044 0.00000 -0.04460 -0.04505 1.31983 D33 -2.80270 -0.00042 0.00000 -0.04212 -0.04228 -2.84499 D34 -0.78299 -0.00069 0.00000 -0.04404 -0.04376 -0.82675 D35 0.97526 -0.00019 0.00000 0.02874 0.02778 1.00303 D36 2.96262 -0.00102 0.00000 -0.00039 -0.00101 2.96161 D37 -1.14500 0.00064 0.00000 0.02704 0.02768 -1.11732 D38 0.84236 -0.00019 0.00000 -0.00209 -0.00111 0.84125 D39 3.11134 0.00002 0.00000 0.01366 0.01320 3.12454 D40 -1.18448 -0.00081 0.00000 -0.01546 -0.01559 -1.20007 D41 -0.02357 0.00126 0.00000 -0.00171 -0.00201 -0.02558 D42 -2.14147 0.00103 0.00000 -0.01100 -0.01143 -2.15290 D43 2.08953 0.00048 0.00000 -0.00528 -0.00558 2.08395 D44 -2.12532 0.00063 0.00000 -0.00278 -0.00288 -2.12820 D45 2.03996 0.00040 0.00000 -0.01208 -0.01229 2.02767 D46 -0.01223 -0.00015 0.00000 -0.00636 -0.00644 -0.01867 D47 2.12160 0.00067 0.00000 -0.00058 -0.00039 2.12121 D48 0.00369 0.00044 0.00000 -0.00988 -0.00980 -0.00611 D49 -2.04849 -0.00011 0.00000 -0.00416 -0.00395 -2.05245 D50 0.76278 -0.00089 0.00000 -0.02675 -0.02679 0.73599 D51 -1.42712 -0.00065 0.00000 -0.02535 -0.02489 -1.45201 D52 2.79351 -0.00053 0.00000 -0.02669 -0.02642 2.76709 D53 -0.83129 -0.00066 0.00000 0.05375 0.05296 -0.77832 D54 1.34922 -0.00029 0.00000 0.05563 0.05446 1.40368 D55 -2.85946 -0.00019 0.00000 0.05415 0.05317 -2.80629 D56 1.94831 -0.00414 0.00000 -0.06512 -0.06584 1.88246 D57 -1.66840 -0.00164 0.00000 -0.07608 -0.07655 -1.74495 D58 -0.00819 -0.00133 0.00000 -0.00067 -0.00059 -0.00878 D59 2.65829 0.00117 0.00000 -0.01164 -0.01130 2.64699 D60 -2.65185 -0.00281 0.00000 0.01738 0.01718 -2.63467 D61 0.01463 -0.00031 0.00000 0.00642 0.00647 0.02110 D62 1.17618 0.00029 0.00000 0.02538 0.02528 1.20147 D63 -0.40070 0.00042 0.00000 0.00982 0.00971 -0.39099 D64 -1.99256 0.00026 0.00000 0.03262 0.03262 -1.95994 D65 -3.11775 0.00056 0.00000 -0.00062 -0.00073 -3.11847 D66 1.58855 0.00069 0.00000 -0.01619 -0.01629 1.57226 D67 -0.00331 0.00053 0.00000 0.00662 0.00661 0.00331 D68 -0.42882 0.00150 0.00000 -0.02121 -0.02129 -0.45012 D69 -2.00571 0.00163 0.00000 -0.03678 -0.03686 -2.04257 D70 2.68561 0.00146 0.00000 -0.01397 -0.01395 2.67166 D71 3.12906 0.00059 0.00000 0.00526 0.00542 3.13449 D72 -1.58262 0.00210 0.00000 0.02322 0.02365 -1.55897 D73 0.01719 0.00173 0.00000 -0.00550 -0.00563 0.01156 D74 0.42717 -0.00161 0.00000 0.01722 0.01720 0.44438 D75 1.99867 -0.00010 0.00000 0.03519 0.03543 2.03410 D76 -2.68470 -0.00047 0.00000 0.00646 0.00615 -2.67855 D77 0.11894 -0.00127 0.00000 -0.03089 -0.03110 0.08783 D78 2.47092 -0.00068 0.00000 -0.02908 -0.02941 2.44151 D79 -1.78492 -0.00056 0.00000 -0.03304 -0.03153 -1.81645 D80 -0.01922 -0.00138 0.00000 0.00964 0.00976 -0.00945 D81 -3.13732 -0.00049 0.00000 0.00109 0.00100 -3.13632 D82 1.53737 0.00143 0.00000 0.05406 0.05370 1.59107 D83 -0.07829 0.00062 0.00000 0.00761 0.00719 -0.07109 D84 -2.42889 0.00009 0.00000 0.00604 0.00608 -2.42281 D85 1.82177 0.00014 0.00000 0.01215 0.01051 1.83228 D86 0.01408 0.00056 0.00000 -0.01003 -0.01012 0.00396 D87 3.13414 0.00054 0.00000 -0.00424 -0.00427 3.12987 D88 -1.52905 -0.00179 0.00000 -0.05647 -0.05583 -1.58488 Item Value Threshold Converged? Maximum Force 0.008038 0.000450 NO RMS Force 0.001529 0.000300 NO Maximum Displacement 0.162509 0.001800 NO RMS Displacement 0.041754 0.001200 NO Predicted change in Energy=-2.643579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.447602 -0.692278 -0.777763 2 6 0 2.442492 0.706828 -0.781165 3 6 0 1.527793 -1.354333 0.027040 4 6 0 1.496285 1.361317 -0.000416 5 6 0 1.036458 0.769199 1.288154 6 6 0 1.073071 -0.751174 1.308496 7 6 0 -0.178991 0.707692 -1.192523 8 6 0 -0.158398 -0.698590 -1.213410 9 6 0 -1.289043 -1.161552 -0.360622 10 6 0 -1.328591 1.115925 -0.337787 11 8 0 -1.811009 2.184908 -0.000487 12 8 0 -1.732880 -2.251365 -0.037001 13 1 0 3.062755 -1.245296 -1.502581 14 1 0 3.065675 1.263513 -1.495954 15 1 0 1.381323 -2.442212 -0.072593 16 1 0 1.341383 2.447954 -0.104574 17 1 0 1.698275 1.169532 2.105533 18 1 0 -0.005694 1.124154 1.515841 19 1 0 0.057322 -1.165259 1.551293 20 1 0 1.768217 -1.095913 2.123341 21 1 0 0.166438 1.373940 -1.984917 22 1 0 0.223530 -1.329330 -2.018819 23 8 0 -1.976657 -0.038787 0.144021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399120 0.000000 3 C 1.389990 2.395466 0.000000 4 C 2.393016 1.390407 2.715972 0.000000 5 C 2.897456 2.502580 2.518175 1.490791 0.000000 6 C 2.499056 2.892710 1.487516 2.520909 1.520950 7 C 3.005151 2.653562 2.941495 2.157521 2.763125 8 C 2.642170 2.987753 2.193617 2.907327 3.136863 9 C 3.789028 4.194288 2.849914 3.775270 3.442995 10 C 4.209847 3.819033 3.793970 2.855515 2.890910 11 O 5.197896 4.570170 4.865654 3.408299 3.431166 12 O 4.522821 5.170920 3.382418 4.845649 4.306864 13 H 1.099820 2.171625 2.169732 3.391867 3.994029 14 H 2.173231 1.099626 3.396720 2.170065 3.480420 15 H 2.167137 3.397735 1.102207 3.805950 3.504814 16 H 3.396758 2.168349 3.809129 1.102554 2.202474 17 H 3.513008 3.016784 3.274003 2.124289 1.125334 18 H 3.818207 3.382900 3.272768 2.147375 1.124240 19 H 3.370705 3.825456 2.126354 3.295756 2.184051 20 H 3.006807 3.484347 2.125809 3.259182 2.170633 21 H 3.306083 2.659789 3.653044 2.388911 3.440296 22 H 2.625366 3.255997 2.426368 3.596309 4.000093 23 O 4.566267 4.576110 3.745066 3.747329 3.322761 6 7 8 9 10 6 C 0.000000 7 C 3.154528 0.000000 8 C 2.807007 1.406588 0.000000 9 C 2.921292 2.327734 1.489945 0.000000 10 C 3.458943 1.489567 2.329921 2.277934 0.000000 11 O 4.318788 2.503318 3.537918 3.406015 1.220337 12 O 3.454605 3.536357 2.504803 1.220416 3.404785 13 H 3.479246 3.797264 3.279990 4.499914 5.120159 14 H 3.986775 3.305883 3.784750 5.112092 4.546725 15 H 2.205002 3.689271 2.590834 2.975551 4.480435 16 H 3.507589 2.554150 3.657814 4.473615 2.992900 17 H 2.171465 3.822905 4.237038 4.521055 3.890322 18 H 2.173381 2.745671 3.285502 3.223747 2.277292 19 H 1.123461 3.330513 2.812098 2.338403 3.270042 20 H 1.125186 4.247301 3.873450 3.939697 4.532063 21 H 4.023016 1.091372 2.235201 3.344469 2.239357 22 H 3.482385 2.234781 1.091965 2.250698 3.348764 23 O 3.341308 2.361182 2.363053 1.409992 1.409073 11 12 13 14 15 11 O 0.000000 12 O 4.437111 0.000000 13 H 6.146231 5.114510 0.000000 14 H 5.183381 6.124462 2.508819 0.000000 15 H 5.621959 3.120248 2.510913 4.312238 0.000000 16 H 3.165060 5.615983 4.307858 2.512374 4.890434 17 H 4.216798 5.297717 4.551010 3.853482 4.229584 18 H 2.585268 4.097392 4.913303 4.303909 4.143176 19 H 4.137910 2.628140 4.285462 4.922889 2.453689 20 H 5.299555 4.273152 3.852980 4.511051 2.604675 21 H 2.916492 4.532617 3.934679 2.942254 4.438011 22 H 4.534632 2.933478 2.886998 3.882527 2.523249 23 O 2.234533 2.233316 5.437153 5.459909 4.135142 16 17 18 19 20 16 H 0.000000 17 H 2.578044 0.000000 18 H 2.488535 1.803692 0.000000 19 H 4.176844 2.907088 2.290555 0.000000 20 H 4.207706 2.266594 2.905944 1.805329 0.000000 21 H 2.463674 4.372652 3.513876 4.354792 5.054072 22 H 4.379704 5.042763 4.308822 3.577742 4.426966 23 O 4.153922 4.337359 2.668148 2.717797 4.365696 21 22 23 21 H 0.000000 22 H 2.704086 0.000000 23 O 3.334820 3.344279 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 -2.335707 0.689527 -0.633817 2 6 0 -2.331703 -0.709548 -0.644182 3 6 0 -1.408308 1.346923 0.166079 4 6 0 -1.379131 -1.368580 0.124919 5 6 0 -0.907470 -0.783182 1.412282 6 6 0 -0.942733 0.737098 1.440464 7 6 0 0.286037 -0.710275 -1.078720 8 6 0 0.266341 0.696108 -1.092469 9 6 0 1.404840 1.154022 -0.247441 10 6 0 1.442839 -1.123568 -0.236218 11 8 0 1.927400 -2.194557 0.091511 12 8 0 1.852359 2.241898 0.077624 13 1 0 -2.956822 1.246573 -1.350420 14 1 0 -2.961612 -1.262236 -1.356171 15 1 0 -1.261889 2.435175 0.070534 16 1 0 -1.225991 -2.454800 0.014023 17 1 0 -1.562338 -1.187077 2.233496 18 1 0 0.136382 -1.140015 1.628980 19 1 0 0.075442 1.149240 1.676307 20 1 0 -1.630379 1.078302 2.263122 21 1 0 -0.066898 -1.372341 -1.871309 22 1 0 -0.122211 1.331104 -1.891339 23 8 0 2.096027 0.028274 0.245540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2296469 0.8793513 0.6714938 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8607463963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\3 exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000412 0.004077 0.000299 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494476126187E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9990 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 0.000870406 -0.001096279 0.001237368 2 6 -0.000122927 0.000594564 0.000457417 3 6 0.002855097 -0.000088985 -0.001321779 4 6 0.000950526 0.001500656 0.003719244 5 6 0.001093821 -0.000191112 0.000188149 6 6 0.000162649 -0.000947269 -0.000800664 7 6 -0.002277068 -0.001510228 -0.004278680 8 6 -0.003356089 0.000874760 -0.000842645 9 6 -0.000891244 -0.000486308 -0.002589227 10 6 -0.001770754 0.000070437 -0.001645155 11 8 -0.000215539 0.000218406 0.000095227 12 8 0.000163249 -0.000219153 0.000109108 13 1 -0.000159070 0.000060421 -0.000058161 14 1 -0.000406999 -0.000175074 -0.000331082 15 1 -0.000147497 -0.000033279 0.000082470 16 1 0.000312783 0.000156507 0.000009698 17 1 0.000150302 -0.000079108 -0.000113014 18 1 0.001237049 0.000717156 0.003191963 19 1 -0.000428090 0.000938312 0.004066892 20 1 0.000142448 -0.000226170 -0.000266709 21 1 0.000612371 0.000121143 -0.001608010 22 1 0.000116092 -0.000127941 0.000117061 23 8 0.001108483 -0.000071458 0.000580529 ------------------------------------------------------------------- Cartesian Forces: Max 0.004278680 RMS 0.001325232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003605621 RMS 0.000666841 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06847 0.00195 0.00490 0.00710 0.00833 Eigenvalues --- 0.00993 0.01074 0.01277 0.01548 0.01563 Eigenvalues --- 0.01656 0.01934 0.02066 0.02179 0.02387 Eigenvalues --- 0.02688 0.02843 0.02892 0.03049 0.03211 Eigenvalues --- 0.03827 0.04231 0.04573 0.04856 0.05620 Eigenvalues --- 0.05710 0.06345 0.07100 0.07674 0.09051 Eigenvalues --- 0.09523 0.10261 0.10808 0.11186 0.11858 Eigenvalues --- 0.12792 0.14922 0.15905 0.17510 0.23020 Eigenvalues --- 0.26134 0.28478 0.29120 0.29794 0.31478 Eigenvalues --- 0.32123 0.34293 0.34456 0.34848 0.35713 Eigenvalues --- 0.35988 0.36430 0.36911 0.38101 0.39285 Eigenvalues --- 0.41259 0.43678 0.51604 0.55735 0.61695 Eigenvalues --- 0.70627 1.17143 1.18194 Eigenvectors required to have negative eigenvalues: R9 D60 R11 D70 D57 1 0.54574 -0.20120 0.17574 0.16894 0.16020 D69 D75 D17 D59 D76 1 0.16009 -0.15933 -0.15343 0.15171 -0.14789 RFO step: Lambda0=3.581736890D-04 Lambda=-2.07917625D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.03030038 RMS(Int)= 0.00084759 Iteration 2 RMS(Cart)= 0.00103438 RMS(Int)= 0.00039867 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00039867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64395 0.00063 0.00000 -0.00736 -0.00736 2.63659 R2 2.62670 -0.00107 0.00000 0.01018 0.01024 2.63694 R3 2.07836 -0.00008 0.00000 -0.00070 -0.00070 2.07766 R4 2.62749 0.00036 0.00000 0.01237 0.01231 2.63980 R5 2.07799 -0.00010 0.00000 -0.00050 -0.00050 2.07750 R6 2.81100 0.00124 0.00000 0.00443 0.00443 2.81542 R7 2.08287 0.00004 0.00000 -0.00004 -0.00004 2.08283 R8 2.81719 0.00033 0.00000 -0.00008 0.00035 2.81754 R9 4.07712 0.00335 0.00000 -0.02044 -0.02127 4.05586 R10 2.08352 0.00011 0.00000 0.00010 0.00010 2.08362 R11 4.51439 0.00254 0.00000 0.07523 0.07546 4.58985 R12 2.87418 0.00087 0.00000 0.00261 0.00235 2.87653 R13 2.12657 -0.00002 0.00000 0.00090 0.00090 2.12747 R14 2.12451 0.00035 0.00000 0.00157 0.00204 2.12655 R15 2.12303 0.00202 0.00000 0.00080 0.00092 2.12396 R16 2.12629 -0.00004 0.00000 0.00182 0.00182 2.12812 R17 2.65807 -0.00025 0.00000 0.01147 0.01133 2.66940 R18 2.81487 0.00088 0.00000 -0.00479 -0.00548 2.80940 R19 2.06240 0.00027 0.00000 0.00330 0.00353 2.06592 R20 2.81559 -0.00074 0.00000 -0.00773 -0.00785 2.80774 R21 2.06351 0.00003 0.00000 0.00100 0.00100 2.06452 R22 2.30625 0.00017 0.00000 0.00056 0.00056 2.30681 R23 4.41894 0.00361 0.00000 0.14440 0.14458 4.56352 R24 2.66450 -0.00017 0.00000 0.00108 0.00146 2.66596 R25 2.30610 0.00030 0.00000 0.00042 0.00042 2.30652 R26 4.30346 0.00246 0.00000 0.18614 0.18620 4.48966 R27 2.66276 0.00002 0.00000 0.00129 0.00157 2.66433 A1 2.06609 -0.00041 0.00000 -0.00650 -0.00701 2.05908 A2 2.09816 0.00016 0.00000 0.00504 0.00519 2.10336 A3 2.10855 0.00018 0.00000 -0.00108 -0.00091 2.10764 A4 2.06216 0.00094 0.00000 -0.00153 -0.00214 2.06002 A5 2.10105 -0.00053 0.00000 0.00234 0.00256 2.10362 A6 2.10875 -0.00038 0.00000 -0.00271 -0.00243 2.10632 A7 2.10360 -0.00008 0.00000 -0.01509 -0.01560 2.08800 A8 2.10100 0.00029 0.00000 0.00258 0.00247 2.10348 A9 2.02357 -0.00017 0.00000 -0.00011 -0.00030 2.02327 A10 2.10401 -0.00062 0.00000 -0.01433 -0.01439 2.08962 A11 1.64642 0.00052 0.00000 -0.01762 -0.01783 1.62859 A12 2.10190 -0.00007 0.00000 -0.00386 -0.00390 2.09799 A13 1.48554 0.00030 0.00000 -0.02971 -0.02892 1.45662 A14 1.68883 0.00043 0.00000 0.05356 0.05378 1.74261 A15 2.01504 0.00048 0.00000 0.00547 0.00491 2.01995 A16 2.15128 0.00032 0.00000 0.05169 0.05083 2.20211 A17 1.70852 -0.00040 0.00000 -0.00085 -0.00100 1.70752 A18 1.40819 -0.00004 0.00000 0.01416 0.01378 1.42197 A19 1.98359 -0.00030 0.00000 -0.00417 -0.00490 1.97869 A20 1.88086 0.00026 0.00000 -0.00478 -0.00495 1.87591 A21 1.91301 -0.00010 0.00000 0.01277 0.01413 1.92714 A22 1.90894 -0.00001 0.00000 -0.00129 -0.00066 1.90828 A23 1.91263 0.00047 0.00000 0.00272 0.00171 1.91434 A24 1.86058 -0.00032 0.00000 -0.00557 -0.00565 1.85492 A25 1.98358 0.00031 0.00000 -0.00349 -0.00372 1.97987 A26 1.88926 0.00128 0.00000 0.04120 0.04204 1.93130 A27 1.88681 -0.00091 0.00000 -0.01554 -0.01578 1.87102 A28 1.92790 -0.00113 0.00000 -0.01424 -0.01547 1.91244 A29 1.90797 0.00022 0.00000 0.00034 0.00078 1.90875 A30 1.86412 0.00022 0.00000 -0.00856 -0.00830 1.85583 A31 1.87520 0.00081 0.00000 0.00355 0.00281 1.87800 A32 1.77132 -0.00085 0.00000 -0.03654 -0.03718 1.73414 A33 1.86902 -0.00053 0.00000 -0.00478 -0.00458 1.86444 A34 2.20796 -0.00021 0.00000 -0.01872 -0.01866 2.18931 A35 2.08700 0.00094 0.00000 0.01220 0.01184 2.09884 A36 1.86612 0.00081 0.00000 0.00367 0.00356 1.86968 A37 2.20628 -0.00028 0.00000 -0.01047 -0.01047 2.19581 A38 2.10377 -0.00011 0.00000 -0.00272 -0.00270 2.10108 A39 2.35353 0.00018 0.00000 0.00170 0.00163 2.35516 A40 1.60235 0.00046 0.00000 0.01869 0.01848 1.62083 A41 1.90445 -0.00039 0.00000 -0.00211 -0.00225 1.90220 A42 1.56196 -0.00015 0.00000 -0.01648 -0.01610 1.54586 A43 2.02508 0.00021 0.00000 0.00072 0.00074 2.02582 A44 1.56021 -0.00040 0.00000 -0.02266 -0.02313 1.53708 A45 2.35148 0.00034 0.00000 0.00123 0.00102 2.35250 A46 1.59053 0.00043 0.00000 0.02937 0.02862 1.61915 A47 1.90347 -0.00033 0.00000 0.00164 0.00164 1.90511 A48 1.57229 -0.00044 0.00000 -0.00989 -0.00957 1.56272 A49 2.02809 -0.00001 0.00000 -0.00254 -0.00252 2.02557 A50 1.56261 -0.00023 0.00000 -0.04441 -0.04414 1.51848 A51 1.95250 0.00007 0.00000 -0.07865 -0.07815 1.87436 A52 1.92120 0.00016 0.00000 -0.06922 -0.06957 1.85163 A53 1.88166 0.00043 0.00000 0.00183 0.00142 1.88307 D1 -0.02440 0.00050 0.00000 0.01980 0.01990 -0.00449 D2 -3.00691 0.00032 0.00000 0.03342 0.03368 -2.97323 D3 2.96412 0.00003 0.00000 0.00110 0.00099 2.96511 D4 -0.01839 -0.00015 0.00000 0.01473 0.01476 -0.00363 D5 -0.55047 -0.00032 0.00000 -0.05755 -0.05773 -0.60820 D6 2.95550 -0.00044 0.00000 -0.01726 -0.01743 2.93807 D7 2.74515 0.00015 0.00000 -0.03929 -0.03932 2.70582 D8 -0.03207 0.00004 0.00000 0.00100 0.00098 -0.03110 D9 0.57307 0.00006 0.00000 0.03409 0.03413 0.60720 D10 -1.18059 -0.00065 0.00000 -0.01541 -0.01533 -1.19592 D11 -2.95702 -0.00049 0.00000 -0.00279 -0.00255 -2.95956 D12 -1.62719 -0.00033 0.00000 -0.00374 -0.00339 -1.63058 D13 -2.72833 0.00023 0.00000 0.02088 0.02080 -2.70753 D14 1.80119 -0.00048 0.00000 -0.02862 -0.02865 1.77254 D15 0.02476 -0.00032 0.00000 -0.01600 -0.01587 0.00889 D16 1.35459 -0.00016 0.00000 -0.01695 -0.01672 1.33788 D17 0.55234 -0.00026 0.00000 0.03980 0.04006 0.59240 D18 2.70097 -0.00055 0.00000 0.04952 0.04901 2.74997 D19 -1.56903 -0.00010 0.00000 0.05274 0.05252 -1.51650 D20 -2.93818 -0.00006 0.00000 0.00193 0.00230 -2.93588 D21 -0.78955 -0.00035 0.00000 0.01165 0.01124 -0.77830 D22 1.22364 0.00010 0.00000 0.01487 0.01476 1.23840 D23 -0.52318 -0.00044 0.00000 -0.04756 -0.04756 -0.57074 D24 1.59519 -0.00047 0.00000 -0.05526 -0.05497 1.54022 D25 -2.66976 -0.00077 0.00000 -0.05776 -0.05699 -2.72676 D26 1.20662 0.00030 0.00000 -0.03840 -0.03920 1.16742 D27 -2.95820 0.00027 0.00000 -0.04610 -0.04661 -3.00481 D28 -0.93997 -0.00002 0.00000 -0.04861 -0.04863 -0.98860 D29 2.98853 0.00017 0.00000 -0.01071 -0.01083 2.97770 D30 -1.17629 0.00015 0.00000 -0.01841 -0.01824 -1.19452 D31 0.84195 -0.00015 0.00000 -0.02092 -0.02026 0.82169 D32 1.31983 -0.00028 0.00000 -0.06122 -0.06198 1.25786 D33 -2.84499 -0.00031 0.00000 -0.06892 -0.06938 -2.91437 D34 -0.82675 -0.00060 0.00000 -0.07143 -0.07141 -0.89816 D35 1.00303 0.00040 0.00000 0.03676 0.03668 1.03971 D36 2.96161 -0.00027 0.00000 0.01728 0.01721 2.97882 D37 -1.11732 0.00087 0.00000 0.04599 0.04623 -1.07110 D38 0.84125 0.00020 0.00000 0.02651 0.02675 0.86801 D39 3.12454 0.00037 0.00000 0.02897 0.02892 -3.12973 D40 -1.20007 -0.00030 0.00000 0.00949 0.00945 -1.19062 D41 -0.02558 0.00092 0.00000 0.01144 0.01120 -0.01438 D42 -2.15290 -0.00013 0.00000 -0.02912 -0.02933 -2.18223 D43 2.08395 0.00013 0.00000 -0.01055 -0.01083 2.07312 D44 -2.12820 0.00080 0.00000 0.02126 0.02120 -2.10700 D45 2.02767 -0.00025 0.00000 -0.01931 -0.01933 2.00834 D46 -0.01867 0.00001 0.00000 -0.00074 -0.00083 -0.01950 D47 2.12121 0.00093 0.00000 0.02716 0.02742 2.14863 D48 -0.00611 -0.00012 0.00000 -0.01341 -0.01311 -0.01922 D49 -2.05245 0.00014 0.00000 0.00516 0.00539 -2.04706 D50 0.73599 -0.00025 0.00000 -0.02167 -0.02172 0.71428 D51 -1.45201 -0.00012 0.00000 -0.02707 -0.02654 -1.47856 D52 2.76709 -0.00017 0.00000 -0.02384 -0.02348 2.74361 D53 -0.77832 -0.00040 0.00000 0.03258 0.03195 -0.74638 D54 1.40368 0.00012 0.00000 0.04703 0.04587 1.44955 D55 -2.80629 -0.00010 0.00000 0.03455 0.03374 -2.77255 D56 1.88246 -0.00136 0.00000 -0.03992 -0.04064 1.84183 D57 -1.74495 -0.00045 0.00000 -0.05997 -0.06034 -1.80529 D58 -0.00878 -0.00051 0.00000 0.00200 0.00209 -0.00669 D59 2.64699 0.00040 0.00000 -0.01805 -0.01761 2.62938 D60 -2.63467 -0.00119 0.00000 0.01989 0.01945 -2.61523 D61 0.02110 -0.00028 0.00000 -0.00016 -0.00025 0.02084 D62 1.20147 -0.00018 0.00000 0.00660 0.00678 1.20825 D63 -0.39099 0.00000 0.00000 -0.00864 -0.00821 -0.39920 D64 -1.95994 0.00010 0.00000 0.02817 0.02857 -1.93137 D65 -3.11847 0.00017 0.00000 -0.00638 -0.00664 -3.12511 D66 1.57226 0.00035 0.00000 -0.02162 -0.02163 1.55063 D67 0.00331 0.00045 0.00000 0.01519 0.01515 0.01846 D68 -0.45012 0.00043 0.00000 -0.03318 -0.03327 -0.48339 D69 -2.04257 0.00061 0.00000 -0.04842 -0.04826 -2.09084 D70 2.67166 0.00071 0.00000 -0.01161 -0.01148 2.66018 D71 3.13449 0.00043 0.00000 0.00353 0.00372 3.13821 D72 -1.55897 0.00068 0.00000 -0.00103 -0.00050 -1.55947 D73 0.01156 0.00041 0.00000 -0.01861 -0.01870 -0.00714 D74 0.44438 -0.00034 0.00000 0.02491 0.02488 0.46926 D75 2.03410 -0.00008 0.00000 0.02035 0.02066 2.05476 D76 -2.67855 -0.00036 0.00000 0.00276 0.00246 -2.67609 D77 0.08783 -0.00051 0.00000 -0.01375 -0.01347 0.07437 D78 2.44151 -0.00033 0.00000 -0.01229 -0.01218 2.42933 D79 -1.81645 -0.00011 0.00000 -0.01096 -0.01022 -1.82667 D80 -0.00945 -0.00012 0.00000 0.02809 0.02815 0.01870 D81 -3.13632 -0.00013 0.00000 0.01060 0.01046 -3.12586 D82 1.59107 0.00023 0.00000 0.04002 0.03975 1.63082 D83 -0.07109 0.00048 0.00000 0.02313 0.02273 -0.04836 D84 -2.42281 0.00014 0.00000 0.02155 0.02130 -2.40150 D85 1.83228 0.00015 0.00000 0.02391 0.02267 1.85495 D86 0.00396 -0.00020 0.00000 -0.02682 -0.02689 -0.02293 D87 3.12987 0.00003 0.00000 -0.00970 -0.00963 3.12023 D88 -1.58488 -0.00057 0.00000 -0.04255 -0.04189 -1.62677 Item Value Threshold Converged? Maximum Force 0.003606 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.157697 0.001800 NO RMS Displacement 0.030354 0.001200 NO Predicted change in Energy=-1.030311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.441875 -0.678171 -0.766475 2 6 0 2.421201 0.716899 -0.766320 3 6 0 1.500909 -1.346871 0.017485 4 6 0 1.456743 1.359065 0.013954 5 6 0 1.040693 0.761530 1.315057 6 6 0 1.076361 -0.760238 1.319521 7 6 0 -0.165526 0.700815 -1.227584 8 6 0 -0.156639 -0.711742 -1.228718 9 6 0 -1.285984 -1.157044 -0.372063 10 6 0 -1.308535 1.123247 -0.375959 11 8 0 -1.782509 2.197957 -0.044129 12 8 0 -1.735117 -2.239820 -0.031456 13 1 0 3.066933 -1.227129 -1.485323 14 1 0 3.032170 1.284532 -1.482637 15 1 0 1.350055 -2.433005 -0.093724 16 1 0 1.293350 2.444688 -0.088336 17 1 0 1.739681 1.153112 2.105959 18 1 0 0.011655 1.117388 1.599290 19 1 0 0.071245 -1.159566 1.625365 20 1 0 1.808235 -1.114291 2.098766 21 1 0 0.174437 1.337510 -2.048692 22 1 0 0.206457 -1.348051 -2.039162 23 8 0 -1.950332 -0.021946 0.138286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395223 0.000000 3 C 1.395411 2.391743 0.000000 4 C 2.393718 1.396920 2.706299 0.000000 5 C 2.892892 2.497984 2.518103 1.490978 0.000000 6 C 2.494543 2.888125 1.489858 2.518063 1.522192 7 C 2.985425 2.627580 2.918941 2.146267 2.814902 8 C 2.639521 2.983301 2.168842 2.904390 3.174102 9 C 3.779129 4.172568 2.820382 3.741974 3.455536 10 C 4.178898 3.772059 3.761549 2.802571 2.917061 11 O 5.161330 4.515116 4.832229 3.346620 3.446909 12 O 4.519543 5.153368 3.357323 4.810614 4.304221 13 H 1.099451 2.170985 2.173753 3.395430 3.987798 14 H 2.171068 1.099363 3.394025 2.174238 3.473701 15 H 2.173501 3.394353 1.102185 3.795099 3.505056 16 H 3.395767 2.171858 3.798710 1.102605 2.205984 17 H 3.478154 2.984082 3.266290 2.121075 1.125809 18 H 3.837558 3.400355 3.285203 2.158698 1.125319 19 H 3.401842 3.842339 2.159699 3.295414 2.174105 20 H 2.966700 3.455099 2.116666 3.253841 2.173022 21 H 3.293680 2.660372 3.637927 2.428843 3.520931 22 H 2.658113 3.284697 2.430104 3.620356 4.049329 23 O 4.532186 4.524877 3.698795 3.678425 3.308302 6 7 8 9 10 6 C 0.000000 7 C 3.188213 0.000000 8 C 2.831283 1.412586 0.000000 9 C 2.932505 2.332163 1.485790 0.000000 10 C 3.479927 1.486669 2.328358 2.280407 0.000000 11 O 4.334005 2.501327 3.537380 3.407362 1.220559 12 O 3.452348 3.541423 2.502010 1.220712 3.407474 13 H 3.470953 3.772557 3.274581 4.493567 5.089172 14 H 3.982256 3.260527 3.770688 5.083416 4.482462 15 H 2.206880 3.661072 2.553641 2.941811 4.449122 16 H 3.507235 2.543088 3.655953 4.439138 2.932360 17 H 2.172415 3.866121 4.265417 4.542253 3.930958 18 H 2.176545 2.862891 3.372191 3.277674 2.375825 19 H 1.123949 3.414146 2.897976 2.414911 3.334715 20 H 1.126152 4.272581 3.885219 3.959927 4.565643 21 H 4.069259 1.093240 2.231906 3.341664 2.245696 22 H 3.518950 2.234923 1.092495 2.245681 3.341969 23 O 3.331855 2.360830 2.358359 1.410767 1.409901 11 12 13 14 15 11 O 0.000000 12 O 4.438049 0.000000 13 H 6.109447 5.118492 0.000000 14 H 5.107327 6.103606 2.511902 0.000000 15 H 5.591174 3.091842 2.517609 4.310298 0.000000 16 H 3.086056 5.578482 4.310383 2.512675 4.878025 17 H 4.256806 5.306106 4.508265 3.816520 4.225003 18 H 2.662232 4.120849 4.934199 4.318532 4.154865 19 H 4.182891 2.678609 4.319153 4.939672 2.492442 20 H 5.334457 4.284858 3.800362 4.480939 2.599221 21 H 2.930577 4.529120 3.906570 2.913736 4.406899 22 H 4.528832 2.931868 2.916107 3.901905 2.503932 23 O 2.233699 2.234747 5.409392 5.399963 4.093848 16 17 18 19 20 16 H 0.000000 17 H 2.585016 0.000000 18 H 2.500509 1.801128 0.000000 19 H 4.173842 2.891908 2.277883 0.000000 20 H 4.208902 2.268451 2.908190 1.800915 0.000000 21 H 2.514121 4.443547 3.658240 4.443504 5.087439 22 H 4.401355 5.078250 4.399395 3.671861 4.443286 23 O 4.081313 4.343811 2.698520 2.755423 4.377617 21 22 23 21 H 0.000000 22 H 2.685769 0.000000 23 O 3.338509 3.339397 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 -2.319269 0.675662 -0.654497 2 6 0 -2.301717 -0.719431 -0.647134 3 6 0 -1.379986 1.346276 0.129847 4 6 0 -1.341859 -1.359734 0.140313 5 6 0 -0.929737 -0.756474 1.440023 6 6 0 -0.962018 0.765372 1.436572 7 6 0 0.286883 -0.711440 -1.097984 8 6 0 0.281161 0.701109 -1.106367 9 6 0 1.408027 1.148284 -0.247426 10 6 0 1.425493 -1.132042 -0.239586 11 8 0 1.895716 -2.206089 0.099647 12 8 0 1.858201 2.231790 0.089465 13 1 0 -2.940186 1.222319 -1.378666 14 1 0 -2.911053 -1.289366 -1.363013 15 1 0 -1.226255 2.431490 0.013705 16 1 0 -1.180483 -2.446225 0.044232 17 1 0 -1.632790 -1.142455 2.230075 18 1 0 0.097345 -1.113153 1.730239 19 1 0 0.042744 1.164032 1.744444 20 1 0 -1.696243 1.125028 2.211025 21 1 0 -0.051181 -1.351572 -1.917201 22 1 0 -0.077231 1.334066 -1.921515 23 8 0 2.067766 0.014342 0.271402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214761 0.8868804 0.6787811 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0891172110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\3 exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003552 0.004078 0.001801 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504130846138E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9989 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 0.000884447 0.002575923 -0.001362429 2 6 0.000947006 -0.002353856 -0.000691788 3 6 -0.004751293 -0.000362144 -0.000887462 4 6 -0.003427623 0.000354355 -0.000517370 5 6 0.000482524 -0.000007441 0.000080697 6 6 0.000619508 0.000331821 0.000468179 7 6 0.002333630 0.001773301 0.000289684 8 6 0.003870817 -0.003074300 0.001390894 9 6 -0.001026565 0.000481467 0.000667374 10 6 -0.001773242 0.000249550 0.000699752 11 8 -0.000324740 0.000352849 0.000042383 12 8 -0.000130186 0.000174131 -0.000126381 13 1 0.000220904 -0.000009167 0.000219109 14 1 0.000276808 0.000028931 0.000206964 15 1 0.000419215 -0.000162045 0.000262733 16 1 -0.000095013 0.000034133 0.000056614 17 1 0.000082697 -0.000156788 -0.000073570 18 1 0.001059088 0.000411167 0.000052356 19 1 0.000177728 -0.000830303 -0.000383767 20 1 -0.000058701 0.000228222 0.000135436 21 1 0.000203065 0.000131673 0.000185755 22 1 -0.000065186 0.000068083 -0.000229102 23 8 0.000075112 -0.000239560 -0.000486060 ------------------------------------------------------------------- Cartesian Forces: Max 0.004751293 RMS 0.001184265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002401686 RMS 0.000584436 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07403 0.00219 0.00515 0.00718 0.00869 Eigenvalues --- 0.01030 0.01130 0.01298 0.01537 0.01592 Eigenvalues --- 0.01658 0.01933 0.02116 0.02241 0.02388 Eigenvalues --- 0.02693 0.02841 0.02908 0.03037 0.03208 Eigenvalues --- 0.03819 0.04232 0.04564 0.04832 0.05602 Eigenvalues --- 0.05713 0.06332 0.07080 0.07669 0.09053 Eigenvalues --- 0.09532 0.10266 0.10804 0.11189 0.11822 Eigenvalues --- 0.12811 0.14927 0.15878 0.17515 0.22947 Eigenvalues --- 0.26009 0.28417 0.29111 0.29691 0.31462 Eigenvalues --- 0.32034 0.34276 0.34421 0.34830 0.35705 Eigenvalues --- 0.35980 0.36429 0.36896 0.38046 0.39242 Eigenvalues --- 0.41240 0.43634 0.51584 0.55731 0.61688 Eigenvalues --- 0.70620 1.17139 1.18191 Eigenvectors required to have negative eigenvalues: R9 D60 D57 D69 D70 1 -0.53422 0.19953 -0.17279 -0.16953 -0.16550 D17 D75 R11 D59 D7 1 0.16188 0.15621 -0.15146 -0.14931 -0.14858 RFO step: Lambda0=3.332477573D-04 Lambda=-3.47409447D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01462574 RMS(Int)= 0.00017795 Iteration 2 RMS(Cart)= 0.00017714 RMS(Int)= 0.00009163 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63659 -0.00176 0.00000 0.00296 0.00298 2.63957 R2 2.63694 0.00213 0.00000 -0.00150 -0.00150 2.63544 R3 2.07766 -0.00001 0.00000 0.00001 0.00001 2.07767 R4 2.63980 0.00102 0.00000 -0.00436 -0.00434 2.63546 R5 2.07750 0.00003 0.00000 0.00016 0.00016 2.07766 R6 2.81542 0.00025 0.00000 0.00136 0.00134 2.81676 R7 2.08283 0.00008 0.00000 0.00011 0.00011 2.08294 R8 2.81754 -0.00068 0.00000 -0.00441 -0.00456 2.81298 R9 4.05586 -0.00240 0.00000 0.05420 0.05421 4.11006 R10 2.08362 0.00004 0.00000 -0.00055 -0.00055 2.08307 R11 4.58985 -0.00126 0.00000 -0.01901 -0.01922 4.57062 R12 2.87653 0.00008 0.00000 0.00026 0.00029 2.87682 R13 2.12747 -0.00005 0.00000 0.00079 0.00079 2.12826 R14 2.12655 -0.00029 0.00000 -0.00221 -0.00221 2.12433 R15 2.12396 -0.00042 0.00000 0.00047 0.00049 2.12444 R16 2.12812 -0.00002 0.00000 0.00039 0.00039 2.12851 R17 2.66940 0.00231 0.00000 -0.00418 -0.00422 2.66518 R18 2.80940 0.00138 0.00000 0.00342 0.00346 2.81285 R19 2.06592 0.00051 0.00000 -0.00057 -0.00036 2.06556 R20 2.80774 0.00131 0.00000 0.00153 0.00156 2.80929 R21 2.06452 0.00011 0.00000 0.00060 0.00060 2.06512 R22 2.30681 -0.00014 0.00000 -0.00040 -0.00040 2.30641 R23 4.56352 -0.00111 0.00000 0.02537 0.02536 4.58888 R24 2.66596 0.00006 0.00000 -0.00260 -0.00259 2.66338 R25 2.30652 0.00045 0.00000 -0.00015 -0.00015 2.30637 R26 4.48966 0.00083 0.00000 0.04978 0.04995 4.53961 R27 2.66433 -0.00019 0.00000 0.00034 0.00030 2.66463 A1 2.05908 0.00038 0.00000 0.00218 0.00216 2.06123 A2 2.10336 -0.00017 0.00000 -0.00185 -0.00185 2.10151 A3 2.10764 -0.00016 0.00000 0.00017 0.00017 2.10781 A4 2.06002 -0.00034 0.00000 0.00144 0.00145 2.06147 A5 2.10362 0.00007 0.00000 -0.00257 -0.00258 2.10104 A6 2.10632 0.00023 0.00000 0.00164 0.00164 2.10796 A7 2.08800 -0.00061 0.00000 -0.00046 -0.00047 2.08753 A8 2.10348 0.00007 0.00000 -0.00006 -0.00006 2.10341 A9 2.02327 0.00024 0.00000 -0.00173 -0.00174 2.02153 A10 2.08962 0.00021 0.00000 0.00308 0.00301 2.09263 A11 1.62859 -0.00108 0.00000 -0.00568 -0.00570 1.62289 A12 2.09799 0.00015 0.00000 0.00308 0.00302 2.10102 A13 1.45662 -0.00086 0.00000 -0.00306 -0.00280 1.45382 A14 1.74261 0.00043 0.00000 -0.01346 -0.01347 1.72914 A15 2.01995 -0.00030 0.00000 0.00124 0.00119 2.02114 A16 2.20211 0.00064 0.00000 -0.01169 -0.01200 2.19010 A17 1.70752 0.00055 0.00000 0.00117 0.00118 1.70870 A18 1.42197 0.00019 0.00000 -0.00202 -0.00202 1.41995 A19 1.97869 0.00025 0.00000 0.00242 0.00251 1.98120 A20 1.87591 -0.00037 0.00000 -0.00156 -0.00155 1.87437 A21 1.92714 0.00019 0.00000 -0.00617 -0.00639 1.92075 A22 1.90828 0.00023 0.00000 -0.00416 -0.00419 1.90409 A23 1.91434 -0.00050 0.00000 0.01019 0.01023 1.92457 A24 1.85492 0.00022 0.00000 -0.00128 -0.00118 1.85374 A25 1.97987 -0.00029 0.00000 0.00128 0.00121 1.98107 A26 1.93130 -0.00084 0.00000 0.00328 0.00329 1.93459 A27 1.87102 0.00088 0.00000 -0.00158 -0.00157 1.86945 A28 1.91244 0.00082 0.00000 0.00219 0.00220 1.91464 A29 1.90875 -0.00028 0.00000 -0.00299 -0.00297 1.90578 A30 1.85583 -0.00029 0.00000 -0.00264 -0.00264 1.85319 A31 1.87800 -0.00085 0.00000 -0.00539 -0.00539 1.87262 A32 1.73414 0.00035 0.00000 0.01887 0.01868 1.75282 A33 1.86444 0.00022 0.00000 0.00088 0.00083 1.86527 A34 2.18931 0.00040 0.00000 0.00850 0.00817 2.19748 A35 2.09884 -0.00058 0.00000 0.00578 0.00572 2.10456 A36 1.86968 -0.00115 0.00000 -0.00006 -0.00005 1.86963 A37 2.19581 0.00029 0.00000 0.00120 0.00119 2.19701 A38 2.10108 0.00041 0.00000 -0.00104 -0.00101 2.10006 A39 2.35516 -0.00034 0.00000 -0.00200 -0.00202 2.35314 A40 1.62083 -0.00035 0.00000 -0.00944 -0.00948 1.61135 A41 1.90220 0.00064 0.00000 0.00029 0.00031 1.90251 A42 1.54586 0.00002 0.00000 0.01457 0.01466 1.56053 A43 2.02582 -0.00031 0.00000 0.00171 0.00171 2.02753 A44 1.53708 0.00020 0.00000 -0.00665 -0.00680 1.53028 A45 2.35250 -0.00004 0.00000 0.00162 0.00153 2.35403 A46 1.61915 -0.00064 0.00000 -0.01764 -0.01765 1.60149 A47 1.90511 -0.00017 0.00000 -0.00191 -0.00184 1.90327 A48 1.56272 0.00052 0.00000 -0.00517 -0.00503 1.55769 A49 2.02557 0.00021 0.00000 0.00028 0.00031 2.02588 A50 1.51848 0.00029 0.00000 0.02809 0.02797 1.54645 A51 1.87436 -0.00043 0.00000 0.00568 0.00523 1.87958 A52 1.85163 -0.00101 0.00000 -0.00185 -0.00191 1.84972 A53 1.88307 0.00045 0.00000 0.00080 0.00074 1.88381 D1 -0.00449 -0.00027 0.00000 0.00483 0.00487 0.00037 D2 -2.97323 -0.00004 0.00000 0.00133 0.00138 -2.97185 D3 2.96511 0.00004 0.00000 0.00807 0.00807 2.97318 D4 -0.00363 0.00027 0.00000 0.00457 0.00458 0.00096 D5 -0.60820 -0.00022 0.00000 0.00640 0.00639 -0.60181 D6 2.93807 0.00056 0.00000 0.01317 0.01314 2.95121 D7 2.70582 -0.00053 0.00000 0.00336 0.00338 2.70920 D8 -0.03110 0.00026 0.00000 0.01013 0.01013 -0.02097 D9 0.60720 0.00047 0.00000 -0.01231 -0.01238 0.59482 D10 -1.19592 0.00057 0.00000 0.00622 0.00620 -1.18971 D11 -2.95956 0.00055 0.00000 0.00776 0.00776 -2.95180 D12 -1.63058 0.00020 0.00000 0.00263 0.00279 -1.62778 D13 -2.70753 0.00023 0.00000 -0.00924 -0.00931 -2.71684 D14 1.77254 0.00033 0.00000 0.00929 0.00927 1.78181 D15 0.00889 0.00031 0.00000 0.01083 0.01083 0.01972 D16 1.33788 -0.00005 0.00000 0.00570 0.00586 1.34374 D17 0.59240 0.00067 0.00000 -0.00852 -0.00855 0.58385 D18 2.74997 0.00089 0.00000 -0.00215 -0.00219 2.74778 D19 -1.51650 0.00060 0.00000 -0.00447 -0.00450 -1.52100 D20 -2.93588 -0.00011 0.00000 -0.01463 -0.01463 -2.95051 D21 -0.77830 0.00011 0.00000 -0.00826 -0.00827 -0.78658 D22 1.23840 -0.00018 0.00000 -0.01057 -0.01058 1.22783 D23 -0.57074 0.00005 0.00000 0.00939 0.00941 -0.56134 D24 1.54022 0.00023 0.00000 0.00460 0.00464 1.54486 D25 -2.72676 0.00038 0.00000 -0.00105 -0.00096 -2.72772 D26 1.16742 -0.00091 0.00000 -0.00468 -0.00472 1.16270 D27 -3.00481 -0.00072 0.00000 -0.00947 -0.00949 -3.01430 D28 -0.98860 -0.00057 0.00000 -0.01512 -0.01509 -1.00369 D29 2.97770 -0.00013 0.00000 -0.01022 -0.01025 2.96745 D30 -1.19452 0.00005 0.00000 -0.01501 -0.01503 -1.20955 D31 0.82169 0.00020 0.00000 -0.02066 -0.02063 0.80106 D32 1.25786 -0.00053 0.00000 -0.00147 -0.00133 1.25653 D33 -2.91437 -0.00034 0.00000 -0.00625 -0.00610 -2.92047 D34 -0.89816 -0.00019 0.00000 -0.01191 -0.01170 -0.90986 D35 1.03971 -0.00014 0.00000 -0.01461 -0.01448 1.02523 D36 2.97882 -0.00001 0.00000 -0.00765 -0.00767 2.97115 D37 -1.07110 -0.00018 0.00000 -0.01413 -0.01407 -1.08517 D38 0.86801 -0.00005 0.00000 -0.00717 -0.00726 0.86074 D39 -3.12973 -0.00012 0.00000 -0.01241 -0.01233 3.14113 D40 -1.19062 0.00001 0.00000 -0.00544 -0.00552 -1.19614 D41 -0.01438 -0.00086 0.00000 -0.00010 -0.00005 -0.01443 D42 -2.18223 -0.00017 0.00000 -0.00701 -0.00695 -2.18918 D43 2.07312 -0.00013 0.00000 -0.00337 -0.00333 2.06979 D44 -2.10700 -0.00070 0.00000 0.00320 0.00321 -2.10378 D45 2.00834 -0.00002 0.00000 -0.00370 -0.00368 2.00466 D46 -0.01950 0.00003 0.00000 -0.00007 -0.00006 -0.01956 D47 2.14863 -0.00082 0.00000 0.00135 0.00125 2.14987 D48 -0.01922 -0.00013 0.00000 -0.00555 -0.00565 -0.02487 D49 -2.04706 -0.00009 0.00000 -0.00192 -0.00203 -2.04909 D50 0.71428 0.00019 0.00000 0.03954 0.03961 0.75388 D51 -1.47856 0.00011 0.00000 0.03352 0.03362 -1.44494 D52 2.74361 -0.00003 0.00000 0.03385 0.03390 2.77751 D53 -0.74638 0.00098 0.00000 0.01569 0.01565 -0.73072 D54 1.44955 0.00060 0.00000 0.02124 0.02116 1.47071 D55 -2.77255 0.00053 0.00000 0.01737 0.01732 -2.75523 D56 1.84183 0.00088 0.00000 0.02300 0.02281 1.86463 D57 -1.80529 0.00003 0.00000 0.02282 0.02269 -1.78260 D58 -0.00669 0.00075 0.00000 0.00359 0.00365 -0.00304 D59 2.62938 -0.00011 0.00000 0.00341 0.00353 2.63291 D60 -2.61523 0.00087 0.00000 -0.02600 -0.02610 -2.64132 D61 0.02084 0.00001 0.00000 -0.02618 -0.02621 -0.00537 D62 1.20825 0.00035 0.00000 -0.00530 -0.00533 1.20291 D63 -0.39920 0.00025 0.00000 0.01941 0.01925 -0.37995 D64 -1.93137 0.00017 0.00000 -0.00418 -0.00422 -1.93559 D65 -3.12511 -0.00037 0.00000 -0.00352 -0.00355 -3.12867 D66 1.55063 -0.00047 0.00000 0.02119 0.02103 1.57165 D67 0.01846 -0.00056 0.00000 -0.00240 -0.00244 0.01602 D68 -0.48339 -0.00014 0.00000 0.02533 0.02529 -0.45810 D69 -2.09084 -0.00024 0.00000 0.05004 0.04987 -2.04097 D70 2.66018 -0.00033 0.00000 0.02645 0.02640 2.68659 D71 3.13821 -0.00047 0.00000 -0.00448 -0.00444 3.13377 D72 -1.55947 -0.00082 0.00000 0.00657 0.00670 -1.55277 D73 -0.00714 -0.00070 0.00000 -0.00369 -0.00374 -0.01088 D74 0.46926 0.00034 0.00000 -0.00506 -0.00507 0.46418 D75 2.05476 -0.00001 0.00000 0.00599 0.00606 2.06082 D76 -2.67609 0.00011 0.00000 -0.00428 -0.00438 -2.68047 D77 0.07437 0.00061 0.00000 -0.02192 -0.02183 0.05254 D78 2.42933 0.00027 0.00000 -0.02340 -0.02337 2.40596 D79 -1.82667 -0.00004 0.00000 -0.02211 -0.02213 -1.84880 D80 0.01870 0.00036 0.00000 0.00220 0.00222 0.02091 D81 -3.12586 0.00018 0.00000 0.00281 0.00276 -3.12310 D82 1.63082 0.00004 0.00000 -0.01007 -0.01015 1.62067 D83 -0.04836 -0.00050 0.00000 -0.03769 -0.03759 -0.08595 D84 -2.40150 -0.00047 0.00000 -0.03835 -0.03847 -2.43997 D85 1.85495 -0.00063 0.00000 -0.03799 -0.03816 1.81679 D86 -0.02293 0.00012 0.00000 0.00008 0.00010 -0.02283 D87 3.12023 -0.00003 0.00000 0.00097 0.00097 3.12120 D88 -1.62677 0.00069 0.00000 0.00898 0.00907 -1.61770 Item Value Threshold Converged? Maximum Force 0.002402 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.063470 0.001800 NO RMS Displacement 0.014614 0.001200 NO Predicted change in Energy=-1.070549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.434678 -0.681374 -0.769194 2 6 0 2.426978 0.715405 -0.768140 3 6 0 1.492880 -1.344051 0.017460 4 6 0 1.478340 1.366766 0.019763 5 6 0 1.054768 0.770388 1.316196 6 6 0 1.073133 -0.751845 1.319342 7 6 0 -0.177813 0.699415 -1.222099 8 6 0 -0.156431 -0.710768 -1.227056 9 6 0 -1.291469 -1.168670 -0.383233 10 6 0 -1.331581 1.111011 -0.376504 11 8 0 -1.816096 2.180126 -0.042128 12 8 0 -1.735068 -2.257251 -0.054855 13 1 0 3.054176 -1.233912 -1.490114 14 1 0 3.039819 1.275375 -1.489007 15 1 0 1.341967 -2.430948 -0.086543 16 1 0 1.317846 2.452366 -0.084198 17 1 0 1.760909 1.149025 2.107640 18 1 0 0.034504 1.148146 1.599165 19 1 0 0.065805 -1.142359 1.630198 20 1 0 1.803201 -1.111755 2.097895 21 1 0 0.184056 1.348827 -2.023390 22 1 0 0.220593 -1.342763 -2.034942 23 8 0 -1.967833 -0.042283 0.126851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396801 0.000000 3 C 1.394614 2.393965 0.000000 4 C 2.394142 1.394624 2.710857 0.000000 5 C 2.891473 2.496085 2.519823 1.488563 0.000000 6 C 2.494143 2.888477 1.490567 2.518256 1.522347 7 C 2.989450 2.644101 2.916071 2.174953 2.822629 8 C 2.631415 2.986398 2.161040 2.922872 3.182602 9 C 3.777644 4.186256 2.818494 3.776597 3.486091 10 C 4.189458 3.799559 3.762993 2.849227 2.945491 11 O 5.175508 4.547106 4.834531 3.393920 3.474804 12 O 4.514471 5.164115 3.355415 4.844075 4.339305 13 H 1.099455 2.171281 2.173145 3.395073 3.986255 14 H 2.170989 1.099449 3.394680 2.173236 3.473414 15 H 2.172795 3.397258 1.102242 3.801649 3.506952 16 H 3.396595 2.171401 3.801809 1.102312 2.204396 17 H 3.475701 2.983586 3.264371 2.118133 1.126226 18 H 3.836287 3.393425 3.292369 2.151039 1.124149 19 H 3.403108 3.844275 2.162902 3.299162 2.176062 20 H 2.967185 3.455687 2.116240 3.250729 2.171098 21 H 3.280248 2.647182 3.623490 2.418670 3.499366 22 H 2.634716 3.272457 2.414761 3.625643 4.048627 23 O 4.538000 4.548568 3.699067 3.724648 3.348297 6 7 8 9 10 6 C 0.000000 7 C 3.182757 0.000000 8 C 2.828013 1.410354 0.000000 9 C 2.943441 2.331023 1.486614 0.000000 10 C 3.482639 1.488497 2.328797 2.280043 0.000000 11 O 4.335631 2.503758 3.537769 3.406761 1.220479 12 O 3.469965 3.539686 2.501551 1.220500 3.407557 13 H 3.471306 3.775624 3.263568 4.484872 5.096436 14 H 3.983001 3.279653 3.772187 5.094717 4.513737 15 H 2.206394 3.660381 2.550487 2.935363 4.447180 16 H 3.506676 2.569951 3.672197 4.473237 2.983981 17 H 2.169737 3.879168 4.272612 4.570905 3.966851 18 H 2.183350 2.864606 3.388147 3.325018 2.402256 19 H 1.124208 3.403980 2.898199 2.428330 3.325239 20 H 1.126357 4.269322 3.880238 3.966891 4.570580 21 H 4.046868 1.093047 2.234281 3.347399 2.250766 22 H 3.511015 2.233816 1.092815 2.246059 3.343750 23 O 3.342602 2.360922 2.358201 1.409398 1.410060 11 12 13 14 15 11 O 0.000000 12 O 4.438134 0.000000 13 H 6.121427 5.103337 0.000000 14 H 5.147032 6.110301 2.509328 0.000000 15 H 5.589037 3.082097 2.516856 4.311199 0.000000 16 H 3.146025 5.612632 4.310463 2.514754 4.883374 17 H 4.298794 5.338629 4.504971 3.819351 4.219735 18 H 2.680214 4.178982 4.933180 4.311022 4.166652 19 H 4.168589 2.706572 4.321469 4.941623 2.497249 20 H 5.339990 4.297191 3.801798 4.482575 2.593218 21 H 2.935483 4.534530 3.897758 2.906259 4.402140 22 H 4.531021 2.929443 2.887539 3.885965 2.497575 23 O 2.233983 2.234564 5.408802 5.424371 4.087302 16 17 18 19 20 16 H 0.000000 17 H 2.588272 0.000000 18 H 2.486296 1.799728 0.000000 19 H 4.174782 2.889943 2.290929 0.000000 20 H 4.207144 2.261197 2.912761 1.799507 0.000000 21 H 2.502747 4.426262 3.631190 4.423652 5.065677 22 H 4.405947 5.073713 4.409760 3.673876 4.431518 23 O 4.130799 4.387056 2.755755 2.757880 4.387424 21 22 23 21 H 0.000000 22 H 2.691863 0.000000 23 O 3.345049 3.339731 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 -2.305937 0.707343 -0.658509 2 6 0 -2.317300 -0.689402 -0.663778 3 6 0 -1.361987 1.353562 0.139180 4 6 0 -1.384446 -1.357184 0.129210 5 6 0 -0.963944 -0.772437 1.431926 6 6 0 -0.961570 0.749875 1.441876 7 6 0 0.291275 -0.707023 -1.095400 8 6 0 0.289174 0.703329 -1.094091 9 6 0 1.423053 1.141898 -0.238523 10 6 0 1.432007 -1.138126 -0.241876 11 8 0 1.898999 -2.215248 0.091733 12 8 0 1.878619 2.222834 0.098606 13 1 0 -2.911617 1.271510 -1.382159 14 1 0 -2.931499 -1.237719 -1.392404 15 1 0 -1.195374 2.438746 0.041440 16 1 0 -1.237887 -2.444403 0.021661 17 1 0 -1.681964 -1.144903 2.215572 18 1 0 0.048601 -1.165373 1.721866 19 1 0 0.048281 1.125185 1.763104 20 1 0 -1.693330 1.116266 2.215805 21 1 0 -0.072514 -1.347847 -1.902713 22 1 0 -0.072232 1.344016 -1.902268 23 8 0 2.079578 0.004102 0.272162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216234 0.8797459 0.6742021 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5234854166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\3 exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003946 0.001695 0.003984 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503671061938E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9989 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 0.000235857 0.000722872 -0.000218288 2 6 -0.000457497 -0.000459362 0.000117418 3 6 -0.001274610 -0.000000856 0.000940784 4 6 -0.000227030 0.000125156 -0.000864527 5 6 0.000603286 -0.000052794 0.000616559 6 6 0.000199988 0.000430721 0.000478060 7 6 0.000229941 0.000465179 -0.000375703 8 6 0.001409684 -0.000406367 -0.001174655 9 6 -0.000431116 0.000076942 0.001057312 10 6 0.000875011 0.000006745 0.000430260 11 8 -0.000128882 -0.000003971 -0.000163887 12 8 -0.000275092 -0.000052876 -0.000023765 13 1 0.000042162 -0.000020623 0.000026360 14 1 0.000065977 0.000047711 0.000099437 15 1 0.000132073 -0.000093205 0.000069238 16 1 -0.000159970 -0.000054266 -0.000180252 17 1 0.000038167 0.000001378 0.000039279 18 1 0.000016796 -0.000407548 0.000322682 19 1 0.000231253 -0.000563650 -0.000966605 20 1 -0.000014633 0.000130829 0.000079556 21 1 -0.000487027 -0.000116744 0.000239304 22 1 -0.000151564 0.000040607 -0.000292895 23 8 -0.000472775 0.000184122 -0.000255669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409684 RMS 0.000456294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001178945 RMS 0.000224690 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07134 0.00106 0.00588 0.00723 0.00760 Eigenvalues --- 0.01036 0.01150 0.01337 0.01583 0.01595 Eigenvalues --- 0.01662 0.01937 0.02114 0.02229 0.02388 Eigenvalues --- 0.02692 0.02855 0.02908 0.03041 0.03210 Eigenvalues --- 0.03820 0.04256 0.04566 0.04841 0.05638 Eigenvalues --- 0.05735 0.06335 0.07092 0.07675 0.09047 Eigenvalues --- 0.09542 0.10273 0.10815 0.11189 0.11835 Eigenvalues --- 0.12843 0.14953 0.15906 0.17513 0.22972 Eigenvalues --- 0.26040 0.28433 0.29126 0.29716 0.31505 Eigenvalues --- 0.32127 0.34276 0.34432 0.34835 0.35709 Eigenvalues --- 0.35979 0.36429 0.36912 0.38060 0.39258 Eigenvalues --- 0.41250 0.43680 0.51588 0.55763 0.61691 Eigenvalues --- 0.70625 1.17142 1.18193 Eigenvectors required to have negative eigenvalues: R9 D60 D57 D17 D75 1 -0.52639 0.19421 -0.16879 0.16449 0.16415 D70 D69 A52 R11 D59 1 -0.15923 -0.15857 -0.15645 -0.15592 -0.15351 RFO step: Lambda0=1.317775084D-05 Lambda=-8.82365395D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858931 RMS(Int)= 0.00004790 Iteration 2 RMS(Cart)= 0.00005109 RMS(Int)= 0.00001968 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63957 -0.00031 0.00000 0.00015 0.00015 2.63972 R2 2.63544 0.00062 0.00000 -0.00084 -0.00085 2.63459 R3 2.07767 0.00002 0.00000 0.00013 0.00013 2.07780 R4 2.63546 -0.00048 0.00000 -0.00238 -0.00238 2.63307 R5 2.07766 0.00000 0.00000 0.00012 0.00012 2.07778 R6 2.81676 -0.00090 0.00000 -0.00156 -0.00157 2.81520 R7 2.08294 0.00007 0.00000 0.00027 0.00027 2.08321 R8 2.81298 0.00065 0.00000 0.00123 0.00123 2.81420 R9 4.11006 -0.00033 0.00000 0.01103 0.01103 4.12109 R10 2.08307 -0.00001 0.00000 -0.00043 -0.00043 2.08263 R11 4.57062 0.00005 0.00000 -0.00101 -0.00103 4.56960 R12 2.87682 -0.00030 0.00000 0.00014 0.00015 2.87697 R13 2.12826 0.00005 0.00000 0.00025 0.00025 2.12850 R14 2.12433 -0.00019 0.00000 -0.00005 -0.00003 2.12430 R15 2.12444 -0.00029 0.00000 -0.00137 -0.00136 2.12308 R16 2.12851 0.00000 0.00000 -0.00013 -0.00013 2.12838 R17 2.66518 0.00026 0.00000 -0.00138 -0.00137 2.66381 R18 2.81285 -0.00002 0.00000 -0.00164 -0.00164 2.81122 R19 2.06556 -0.00051 0.00000 -0.00133 -0.00131 2.06425 R20 2.80929 0.00118 0.00000 0.00560 0.00559 2.81489 R21 2.06512 0.00014 0.00000 -0.00027 -0.00027 2.06485 R22 2.30641 0.00014 0.00000 -0.00003 -0.00003 2.30638 R23 4.58888 0.00009 0.00000 -0.00954 -0.00955 4.57933 R24 2.66338 0.00010 0.00000 -0.00123 -0.00124 2.66213 R25 2.30637 0.00000 0.00000 0.00010 0.00010 2.30647 R26 4.53961 0.00019 0.00000 0.02387 0.02389 4.56350 R27 2.66463 0.00001 0.00000 -0.00059 -0.00060 2.66403 A1 2.06123 0.00016 0.00000 0.00070 0.00069 2.06192 A2 2.10151 -0.00008 0.00000 -0.00074 -0.00073 2.10078 A3 2.10781 -0.00007 0.00000 -0.00009 -0.00009 2.10772 A4 2.06147 -0.00010 0.00000 0.00124 0.00122 2.06269 A5 2.10104 0.00011 0.00000 -0.00076 -0.00075 2.10029 A6 2.10796 -0.00001 0.00000 -0.00003 -0.00002 2.10794 A7 2.08753 -0.00009 0.00000 0.00122 0.00121 2.08874 A8 2.10341 0.00004 0.00000 -0.00108 -0.00108 2.10233 A9 2.02153 0.00000 0.00000 -0.00050 -0.00050 2.02104 A10 2.09263 -0.00016 0.00000 -0.00137 -0.00136 2.09127 A11 1.62289 -0.00029 0.00000 -0.00441 -0.00442 1.61846 A12 2.10102 0.00021 0.00000 0.00158 0.00154 2.10256 A13 1.45382 0.00002 0.00000 0.00055 0.00055 1.45437 A14 1.72914 0.00031 0.00000 0.00346 0.00345 1.73259 A15 2.02114 -0.00004 0.00000 0.00357 0.00355 2.02469 A16 2.19010 0.00014 0.00000 0.00238 0.00236 2.19246 A17 1.70870 -0.00003 0.00000 -0.00873 -0.00872 1.69998 A18 1.41995 -0.00010 0.00000 -0.01194 -0.01191 1.40804 A19 1.98120 0.00007 0.00000 -0.00018 -0.00022 1.98098 A20 1.87437 0.00011 0.00000 -0.00057 -0.00054 1.87382 A21 1.92075 -0.00009 0.00000 0.00174 0.00170 1.92245 A22 1.90409 0.00002 0.00000 -0.00112 -0.00112 1.90297 A23 1.92457 -0.00014 0.00000 -0.00010 -0.00005 1.92453 A24 1.85374 0.00003 0.00000 0.00021 0.00020 1.85394 A25 1.98107 0.00005 0.00000 0.00150 0.00146 1.98254 A26 1.93459 -0.00060 0.00000 -0.01018 -0.01018 1.92442 A27 1.86945 0.00021 0.00000 0.00218 0.00218 1.87164 A28 1.91464 0.00031 0.00000 0.00697 0.00700 1.92164 A29 1.90578 -0.00015 0.00000 -0.00152 -0.00151 1.90428 A30 1.85319 0.00018 0.00000 0.00097 0.00094 1.85414 A31 1.87262 0.00001 0.00000 0.00437 0.00436 1.87698 A32 1.75282 -0.00036 0.00000 -0.00534 -0.00536 1.74746 A33 1.86527 0.00028 0.00000 0.00250 0.00250 1.86777 A34 2.19748 0.00004 0.00000 0.00375 0.00376 2.20124 A35 2.10456 -0.00035 0.00000 -0.00313 -0.00317 2.10140 A36 1.86963 -0.00051 0.00000 -0.00330 -0.00331 1.86632 A37 2.19701 0.00016 0.00000 0.00259 0.00259 2.19960 A38 2.10006 0.00029 0.00000 0.00177 0.00177 2.10183 A39 2.35314 -0.00004 0.00000 -0.00121 -0.00121 2.35193 A40 1.61135 0.00025 0.00000 -0.00139 -0.00139 1.60996 A41 1.90251 0.00012 0.00000 0.00102 0.00100 1.90352 A42 1.56053 0.00005 0.00000 0.01229 0.01232 1.57284 A43 2.02753 -0.00007 0.00000 0.00021 0.00021 2.02774 A44 1.53028 -0.00010 0.00000 -0.00900 -0.00903 1.52125 A45 2.35403 -0.00006 0.00000 0.00015 0.00015 2.35418 A46 1.60149 0.00040 0.00000 0.00718 0.00716 1.60865 A47 1.90327 0.00018 0.00000 0.00052 0.00048 1.90375 A48 1.55769 -0.00013 0.00000 -0.01146 -0.01144 1.54625 A49 2.02588 -0.00012 0.00000 -0.00065 -0.00064 2.02524 A50 1.54645 -0.00004 0.00000 0.01423 0.01423 1.56068 A51 1.87958 -0.00021 0.00000 -0.01266 -0.01267 1.86692 A52 1.84972 0.00009 0.00000 0.01476 0.01478 1.86450 A53 1.88381 -0.00006 0.00000 -0.00060 -0.00057 1.88324 D1 0.00037 -0.00010 0.00000 0.00602 0.00603 0.00640 D2 -2.97185 -0.00015 0.00000 0.00302 0.00303 -2.96882 D3 2.97318 -0.00003 0.00000 0.00515 0.00516 2.97834 D4 0.00096 -0.00007 0.00000 0.00215 0.00216 0.00312 D5 -0.60181 -0.00008 0.00000 0.00218 0.00218 -0.59962 D6 2.95121 0.00004 0.00000 0.00331 0.00331 2.95452 D7 2.70920 -0.00015 0.00000 0.00312 0.00313 2.71233 D8 -0.02097 -0.00004 0.00000 0.00425 0.00425 -0.01671 D9 0.59482 0.00001 0.00000 -0.00345 -0.00346 0.59136 D10 -1.18971 -0.00014 0.00000 -0.00460 -0.00460 -1.19431 D11 -2.95180 0.00003 0.00000 0.00805 0.00805 -2.94375 D12 -1.62778 -0.00013 0.00000 -0.00624 -0.00621 -1.63400 D13 -2.71684 0.00007 0.00000 -0.00052 -0.00052 -2.71736 D14 1.78181 -0.00009 0.00000 -0.00166 -0.00166 1.78015 D15 0.01972 0.00009 0.00000 0.01098 0.01099 0.03071 D16 1.34374 -0.00007 0.00000 -0.00330 -0.00328 1.34046 D17 0.58385 -0.00001 0.00000 -0.01362 -0.01363 0.57022 D18 2.74778 -0.00003 0.00000 -0.01122 -0.01121 2.73657 D19 -1.52100 0.00000 0.00000 -0.01414 -0.01415 -1.53515 D20 -2.95051 -0.00011 0.00000 -0.01486 -0.01487 -2.96538 D21 -0.78658 -0.00012 0.00000 -0.01246 -0.01244 -0.79902 D22 1.22783 -0.00009 0.00000 -0.01538 -0.01538 1.21244 D23 -0.56134 -0.00011 0.00000 -0.00797 -0.00797 -0.56930 D24 1.54486 0.00004 0.00000 -0.00989 -0.00988 1.53497 D25 -2.72772 0.00009 0.00000 -0.00905 -0.00906 -2.73678 D26 1.16270 -0.00030 0.00000 -0.01143 -0.01144 1.15126 D27 -3.01430 -0.00015 0.00000 -0.01334 -0.01336 -3.02765 D28 -1.00369 -0.00010 0.00000 -0.01251 -0.01254 -1.01622 D29 2.96745 -0.00018 0.00000 -0.01859 -0.01859 2.94885 D30 -1.20955 -0.00004 0.00000 -0.02050 -0.02051 -1.23006 D31 0.80106 0.00002 0.00000 -0.01966 -0.01969 0.78137 D32 1.25653 -0.00010 0.00000 -0.00655 -0.00655 1.24998 D33 -2.92047 0.00005 0.00000 -0.00846 -0.00846 -2.92893 D34 -0.90986 0.00010 0.00000 -0.00762 -0.00764 -0.91750 D35 1.02523 -0.00041 0.00000 -0.00764 -0.00766 1.01757 D36 2.97115 -0.00024 0.00000 -0.00568 -0.00572 2.96542 D37 -1.08517 -0.00023 0.00000 -0.00582 -0.00583 -1.09100 D38 0.86074 -0.00006 0.00000 -0.00386 -0.00390 0.85685 D39 3.14113 -0.00025 0.00000 -0.00815 -0.00814 3.13299 D40 -1.19614 -0.00009 0.00000 -0.00619 -0.00620 -1.20234 D41 -0.01443 -0.00005 0.00000 0.01531 0.01532 0.00089 D42 -2.18918 0.00045 0.00000 0.02220 0.02221 -2.16697 D43 2.06979 0.00014 0.00000 0.01799 0.01798 2.08777 D44 -2.10378 -0.00025 0.00000 0.01693 0.01693 -2.08685 D45 2.00466 0.00026 0.00000 0.02382 0.02382 2.02848 D46 -0.01956 -0.00006 0.00000 0.01960 0.01959 0.00003 D47 2.14987 -0.00022 0.00000 0.01739 0.01737 2.16724 D48 -0.02487 0.00028 0.00000 0.02428 0.02425 -0.00061 D49 -2.04909 -0.00003 0.00000 0.02006 0.02003 -2.02906 D50 0.75388 -0.00022 0.00000 0.00993 0.00989 0.76378 D51 -1.44494 -0.00015 0.00000 0.00898 0.00898 -1.43596 D52 2.77751 -0.00012 0.00000 0.01025 0.01022 2.78772 D53 -0.73072 0.00002 0.00000 0.00234 0.00232 -0.72840 D54 1.47071 -0.00012 0.00000 0.00204 0.00196 1.47267 D55 -2.75523 -0.00003 0.00000 0.00439 0.00436 -2.75087 D56 1.86463 -0.00026 0.00000 0.00220 0.00219 1.86683 D57 -1.78260 -0.00033 0.00000 0.00453 0.00453 -1.77807 D58 -0.00304 0.00003 0.00000 0.00537 0.00538 0.00233 D59 2.63291 -0.00004 0.00000 0.00770 0.00771 2.64062 D60 -2.64132 0.00017 0.00000 0.00018 0.00016 -2.64116 D61 -0.00537 0.00010 0.00000 0.00250 0.00249 -0.00288 D62 1.20291 0.00018 0.00000 -0.00227 -0.00226 1.20066 D63 -0.37995 -0.00002 0.00000 0.00675 0.00676 -0.37319 D64 -1.93559 -0.00012 0.00000 -0.01080 -0.01078 -1.94637 D65 -3.12867 0.00014 0.00000 0.00116 0.00115 -3.12752 D66 1.57165 -0.00007 0.00000 0.01018 0.01017 1.58182 D67 0.01602 -0.00017 0.00000 -0.00736 -0.00738 0.00864 D68 -0.45810 0.00012 0.00000 0.00829 0.00828 -0.44982 D69 -2.04097 -0.00008 0.00000 0.01731 0.01730 -2.02366 D70 2.68659 -0.00018 0.00000 -0.00023 -0.00024 2.68634 D71 3.13377 -0.00017 0.00000 -0.00763 -0.00762 3.12616 D72 -1.55277 0.00014 0.00000 0.00826 0.00829 -1.54448 D73 -0.01088 0.00012 0.00000 -0.00171 -0.00171 -0.01260 D74 0.46418 -0.00008 0.00000 -0.01020 -0.01020 0.45399 D75 2.06082 0.00024 0.00000 0.00569 0.00571 2.06654 D76 -2.68047 0.00021 0.00000 -0.00428 -0.00429 -2.68477 D77 0.05254 0.00038 0.00000 -0.00133 -0.00138 0.05116 D78 2.40596 0.00035 0.00000 -0.00200 -0.00200 2.40397 D79 -1.84880 0.00028 0.00000 -0.00213 -0.00219 -1.85099 D80 0.02091 -0.00023 0.00000 -0.00293 -0.00293 0.01799 D81 -3.12310 0.00000 0.00000 0.00174 0.00174 -3.12136 D82 1.62067 0.00000 0.00000 -0.00752 -0.00754 1.61313 D83 -0.08595 0.00000 0.00000 -0.01079 -0.01081 -0.09676 D84 -2.43997 0.00006 0.00000 -0.01067 -0.01068 -2.45065 D85 1.81679 0.00018 0.00000 -0.01003 -0.00994 1.80685 D86 -0.02283 0.00024 0.00000 0.00630 0.00630 -0.01653 D87 3.12120 0.00000 0.00000 -0.00043 -0.00043 3.12078 D88 -1.61770 -0.00016 0.00000 -0.00619 -0.00618 -1.62389 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.036196 0.001800 NO RMS Displacement 0.008590 0.001200 NO Predicted change in Energy=-3.802417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.433604 -0.681455 -0.764758 2 6 0 2.423728 0.715381 -0.770044 3 6 0 1.493546 -1.342653 0.024425 4 6 0 1.480352 1.369800 0.019410 5 6 0 1.062863 0.776078 1.319775 6 6 0 1.069698 -0.746331 1.322142 7 6 0 -0.180293 0.696501 -1.223476 8 6 0 -0.156992 -0.712874 -1.236635 9 6 0 -1.294430 -1.173472 -0.392293 10 6 0 -1.328122 1.104949 -0.369833 11 8 0 -1.810740 2.172866 -0.028753 12 8 0 -1.742143 -2.263332 -0.073948 13 1 0 3.053582 -1.235640 -1.484104 14 1 0 3.033768 1.272323 -1.495712 15 1 0 1.347908 -2.430955 -0.073774 16 1 0 1.312031 2.453092 -0.093430 17 1 0 1.780063 1.147827 2.104699 18 1 0 0.048490 1.161383 1.613471 19 1 0 0.058493 -1.136547 1.617810 20 1 0 1.789808 -1.110551 2.107833 21 1 0 0.178819 1.353926 -2.018504 22 1 0 0.221627 -1.341860 -2.045929 23 8 0 -1.968302 -0.049583 0.124737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396881 0.000000 3 C 1.394167 2.394144 0.000000 4 C 2.394004 1.393362 2.712490 0.000000 5 C 2.889396 2.494590 2.520405 1.489213 0.000000 6 C 2.493913 2.889159 1.489738 2.518682 1.522425 7 C 2.990258 2.643271 2.918414 2.180789 2.831942 8 C 2.633409 2.986258 2.170522 2.931907 3.200041 9 C 3.778762 4.187501 2.824019 3.786443 3.505532 10 C 4.183035 3.793193 3.756063 2.847663 2.946141 11 O 5.167524 4.539217 4.824936 3.387997 3.468017 12 O 4.518453 5.168343 3.365562 4.857246 4.364463 13 H 1.099525 2.170964 2.172746 3.394691 3.983932 14 H 2.170654 1.099513 3.394290 2.172141 3.472419 15 H 2.171853 3.397295 1.102386 3.804204 3.508317 16 H 3.396173 2.171017 3.801910 1.102082 2.207173 17 H 3.465136 2.977492 3.257626 2.118379 1.126356 18 H 3.839373 3.394380 3.299007 2.152835 1.124131 19 H 3.394833 3.837424 2.154236 3.295200 2.180761 20 H 2.974958 3.466707 2.117128 3.257210 2.169989 21 H 3.286139 2.646887 3.629546 2.418126 3.501365 22 H 2.640147 3.272518 2.429844 3.633610 4.064641 23 O 4.535112 4.547058 3.696821 3.730812 3.361220 6 7 8 9 10 6 C 0.000000 7 C 3.181888 0.000000 8 C 2.837821 1.409629 0.000000 9 C 2.951413 2.330014 1.489573 0.000000 10 C 3.469807 1.487631 2.329673 2.278782 0.000000 11 O 4.317818 2.503073 3.538553 3.405395 1.220533 12 O 3.486662 3.538559 2.503690 1.220486 3.406506 13 H 3.471346 3.776115 3.262256 4.483428 5.091099 14 H 3.984073 3.276565 3.766840 5.092420 4.507960 15 H 2.205435 3.665814 2.562962 2.943581 4.444256 16 H 3.506975 2.567031 3.672641 4.476039 2.977296 17 H 2.169066 3.888886 4.287062 4.590850 3.973155 18 H 2.183371 2.883873 3.417333 3.358284 2.414900 19 H 1.123488 3.389688 2.893750 2.423278 3.301171 20 H 1.126288 4.271341 3.890198 3.970783 4.557276 21 H 4.045326 1.092355 2.235118 3.347053 2.247438 22 H 3.523888 2.234477 1.092672 2.249732 3.346326 23 O 3.338965 2.360359 2.360960 1.408741 1.409743 11 12 13 14 15 11 O 0.000000 12 O 4.436958 0.000000 13 H 6.115357 5.103300 0.000000 14 H 5.141226 6.109959 2.508069 0.000000 15 H 5.583391 3.094594 2.515379 4.310255 0.000000 16 H 3.135986 5.618987 4.309724 2.514953 4.884218 17 H 4.300719 5.365486 4.492469 3.814477 4.211910 18 H 2.678943 4.216921 4.936727 4.311753 4.176143 19 H 4.142151 2.715507 4.313033 4.934464 2.489888 20 H 5.320693 4.308567 3.809827 4.495672 2.588079 21 H 2.930549 4.533867 3.905854 2.903568 4.412943 22 H 4.533521 2.931589 2.889100 3.878767 2.518737 23 O 2.233307 2.234124 5.405037 5.421623 4.087492 16 17 18 19 20 16 H 0.000000 17 H 2.598950 0.000000 18 H 2.485671 1.799953 0.000000 19 H 4.169557 2.901591 2.297956 0.000000 20 H 4.215849 2.258402 2.904869 1.799514 0.000000 21 H 2.489628 4.428009 3.639410 4.409049 5.069082 22 H 4.404872 5.084779 4.437050 3.673112 4.445946 23 O 4.131775 4.405029 2.783922 2.742017 4.379694 21 22 23 21 H 0.000000 22 H 2.696265 0.000000 23 O 3.342671 3.343286 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 -2.295945 0.735457 -0.653034 2 6 0 -2.319551 -0.661022 -0.676877 3 6 0 -1.349167 1.363362 0.155079 4 6 0 -1.401046 -1.348320 0.113963 5 6 0 -0.983990 -0.781937 1.426605 6 6 0 -0.954297 0.740030 1.449241 7 6 0 0.289081 -0.699110 -1.101700 8 6 0 0.299773 0.710468 -1.096278 9 6 0 1.438428 1.132359 -0.233550 10 6 0 1.417154 -1.146311 -0.241173 11 8 0 1.870149 -2.229948 0.090830 12 8 0 1.908591 2.206823 0.104176 13 1 0 -2.894357 1.313830 -1.371604 14 1 0 -2.934634 -1.193514 -1.416507 15 1 0 -1.176353 2.449021 0.073019 16 1 0 -1.257531 -2.433791 -0.011507 17 1 0 -1.718641 -1.146502 2.198653 18 1 0 0.017492 -1.195445 1.726129 19 1 0 0.062616 1.101802 1.761064 20 1 0 -1.674196 1.111218 2.231858 21 1 0 -0.076800 -1.337200 -1.909297 22 1 0 -0.054562 1.358961 -1.901161 23 8 0 2.079299 -0.014155 0.275706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202545 0.8787605 0.6741320 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3978630472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\3 exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.003402 0.000966 0.004974 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504064537702E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9989 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 -0.000687503 -0.001308801 0.000239885 2 6 -0.000343655 0.001269844 0.000445170 3 6 0.001671345 -0.000109394 0.000235808 4 6 0.000695307 -0.000228971 -0.000047863 5 6 0.000191250 -0.000036942 0.000094866 6 6 -0.000080932 0.000253001 0.000015446 7 6 -0.000435620 -0.001211161 -0.001104497 8 6 -0.001373015 0.001334933 -0.000030046 9 6 0.000906194 -0.000356566 -0.000267895 10 6 0.000023463 0.000355594 0.000176697 11 8 0.000058412 0.000089484 0.000009745 12 8 -0.000039281 0.000018360 0.000031362 13 1 -0.000051943 -0.000006609 -0.000051671 14 1 -0.000024661 0.000029291 -0.000037982 15 1 -0.000230441 0.000117083 -0.000172405 16 1 0.000036819 0.000030987 0.000210179 17 1 -0.000011194 0.000106915 -0.000080917 18 1 0.000007256 -0.000415830 0.000070058 19 1 -0.000376261 0.000065538 -0.000053970 20 1 0.000014960 0.000028650 0.000013843 21 1 0.000030107 -0.000033820 -0.000105679 22 1 0.000213566 -0.000022005 0.000339651 23 8 -0.000194171 0.000030418 0.000070214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671345 RMS 0.000483673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019280 RMS 0.000191133 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07729 0.00287 0.00532 0.00721 0.00880 Eigenvalues --- 0.01038 0.01144 0.01331 0.01580 0.01613 Eigenvalues --- 0.01667 0.01937 0.02133 0.02380 0.02388 Eigenvalues --- 0.02704 0.02859 0.02913 0.03049 0.03208 Eigenvalues --- 0.03826 0.04256 0.04560 0.04849 0.05637 Eigenvalues --- 0.05731 0.06335 0.07068 0.07674 0.09065 Eigenvalues --- 0.09541 0.10273 0.10814 0.11190 0.11828 Eigenvalues --- 0.12847 0.14958 0.15921 0.17513 0.22979 Eigenvalues --- 0.26061 0.28479 0.29125 0.29714 0.31502 Eigenvalues --- 0.32136 0.34274 0.34438 0.34834 0.35708 Eigenvalues --- 0.35977 0.36431 0.36912 0.38065 0.39268 Eigenvalues --- 0.41262 0.43670 0.51607 0.55758 0.61699 Eigenvalues --- 0.70624 1.17142 1.18193 Eigenvectors required to have negative eigenvalues: R9 D60 D69 D17 D57 1 -0.53356 0.19293 -0.18189 0.17571 -0.16595 A52 D18 D70 D59 R11 1 -0.16142 0.15892 -0.15813 -0.15751 -0.15585 RFO step: Lambda0=2.929854426D-05 Lambda=-4.08636219D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00419435 RMS(Int)= 0.00001534 Iteration 2 RMS(Cart)= 0.00001636 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63972 0.00102 0.00000 -0.00033 -0.00033 2.63940 R2 2.63459 -0.00082 0.00000 0.00034 0.00034 2.63493 R3 2.07780 0.00001 0.00000 -0.00004 -0.00004 2.07776 R4 2.63307 -0.00053 0.00000 0.00157 0.00157 2.63464 R5 2.07778 0.00003 0.00000 -0.00004 -0.00004 2.07774 R6 2.81520 0.00008 0.00000 0.00045 0.00045 2.81565 R7 2.08321 -0.00007 0.00000 -0.00020 -0.00020 2.08301 R8 2.81420 0.00006 0.00000 0.00090 0.00090 2.81511 R9 4.12109 0.00062 0.00000 -0.01766 -0.01767 4.10343 R10 2.08263 0.00000 0.00000 0.00028 0.00028 2.08292 R11 4.56960 0.00039 0.00000 0.00446 0.00445 4.57405 R12 2.87697 -0.00018 0.00000 -0.00051 -0.00051 2.87645 R13 2.12850 -0.00003 0.00000 -0.00027 -0.00027 2.12824 R14 2.12430 -0.00008 0.00000 -0.00024 -0.00024 2.12406 R15 2.12308 0.00030 0.00000 0.00111 0.00111 2.12419 R16 2.12838 0.00001 0.00000 -0.00015 -0.00015 2.12823 R17 2.66381 -0.00100 0.00000 0.00091 0.00091 2.66472 R18 2.81122 0.00015 0.00000 0.00096 0.00095 2.81217 R19 2.06425 -0.00010 0.00000 0.00038 0.00040 2.06465 R20 2.81489 -0.00054 0.00000 -0.00267 -0.00267 2.81222 R21 2.06485 -0.00016 0.00000 -0.00021 -0.00021 2.06464 R22 2.30638 0.00001 0.00000 0.00007 0.00007 2.30645 R23 4.57933 0.00015 0.00000 -0.00531 -0.00530 4.57403 R24 2.66213 0.00020 0.00000 0.00136 0.00137 2.66350 R25 2.30647 0.00006 0.00000 0.00001 0.00001 2.30648 R26 4.56350 0.00002 0.00000 0.00029 0.00030 4.56380 R27 2.66403 0.00011 0.00000 -0.00012 -0.00012 2.66390 A1 2.06192 -0.00011 0.00000 -0.00024 -0.00024 2.06168 A2 2.10078 0.00006 0.00000 0.00046 0.00046 2.10124 A3 2.10772 0.00005 0.00000 -0.00007 -0.00007 2.10766 A4 2.06269 0.00005 0.00000 -0.00098 -0.00098 2.06171 A5 2.10029 0.00002 0.00000 0.00087 0.00087 2.10116 A6 2.10794 -0.00006 0.00000 -0.00006 -0.00006 2.10788 A7 2.08874 0.00010 0.00000 0.00058 0.00058 2.08932 A8 2.10233 -0.00001 0.00000 0.00032 0.00031 2.10265 A9 2.02104 0.00003 0.00000 0.00073 0.00073 2.02176 A10 2.09127 -0.00006 0.00000 -0.00177 -0.00179 2.08948 A11 1.61846 0.00016 0.00000 0.00124 0.00124 1.61971 A12 2.10256 0.00004 0.00000 0.00025 0.00023 2.10279 A13 1.45437 0.00010 0.00000 -0.00115 -0.00113 1.45324 A14 1.73259 0.00001 0.00000 0.00692 0.00693 1.73952 A15 2.02469 -0.00001 0.00000 -0.00238 -0.00240 2.02229 A16 2.19246 -0.00004 0.00000 0.00720 0.00717 2.19963 A17 1.69998 -0.00009 0.00000 0.00222 0.00222 1.70220 A18 1.40804 0.00003 0.00000 0.00452 0.00452 1.41256 A19 1.98098 0.00001 0.00000 -0.00014 -0.00014 1.98084 A20 1.87382 0.00005 0.00000 -0.00072 -0.00073 1.87310 A21 1.92245 -0.00005 0.00000 0.00083 0.00083 1.92328 A22 1.90297 -0.00002 0.00000 0.00151 0.00152 1.90449 A23 1.92453 0.00003 0.00000 -0.00256 -0.00256 1.92196 A24 1.85394 -0.00002 0.00000 0.00126 0.00127 1.85521 A25 1.98254 0.00013 0.00000 -0.00075 -0.00076 1.98178 A26 1.92442 0.00001 0.00000 0.00113 0.00113 1.92554 A27 1.87164 -0.00016 0.00000 0.00083 0.00083 1.87247 A28 1.92164 -0.00010 0.00000 -0.00197 -0.00197 1.91967 A29 1.90428 0.00000 0.00000 0.00073 0.00073 1.90501 A30 1.85414 0.00012 0.00000 0.00018 0.00018 1.85432 A31 1.87698 0.00006 0.00000 -0.00143 -0.00145 1.87553 A32 1.74746 -0.00016 0.00000 -0.00447 -0.00449 1.74296 A33 1.86777 -0.00004 0.00000 -0.00108 -0.00108 1.86668 A34 2.20124 -0.00004 0.00000 -0.00216 -0.00217 2.19907 A35 2.10140 0.00016 0.00000 0.00024 0.00023 2.10162 A36 1.86632 0.00048 0.00000 0.00153 0.00153 1.86786 A37 2.19960 -0.00015 0.00000 -0.00065 -0.00065 2.19895 A38 2.10183 -0.00019 0.00000 -0.00032 -0.00032 2.10151 A39 2.35193 0.00020 0.00000 0.00155 0.00155 2.35348 A40 1.60996 0.00018 0.00000 0.00145 0.00145 1.61141 A41 1.90352 -0.00017 0.00000 -0.00062 -0.00063 1.90289 A42 1.57284 -0.00012 0.00000 -0.00412 -0.00412 1.56873 A43 2.02774 -0.00002 0.00000 -0.00093 -0.00093 2.02681 A44 1.52125 -0.00005 0.00000 0.00381 0.00380 1.52504 A45 2.35418 0.00004 0.00000 -0.00034 -0.00034 2.35384 A46 1.60865 0.00004 0.00000 0.00272 0.00271 1.61136 A47 1.90375 -0.00014 0.00000 -0.00020 -0.00020 1.90355 A48 1.54625 -0.00001 0.00000 0.00121 0.00121 1.54746 A49 2.02524 0.00009 0.00000 0.00055 0.00055 2.02579 A50 1.56068 -0.00006 0.00000 -0.00748 -0.00748 1.55320 A51 1.86692 0.00021 0.00000 -0.00317 -0.00320 1.86372 A52 1.86450 0.00013 0.00000 -0.00110 -0.00109 1.86341 A53 1.88324 -0.00012 0.00000 0.00040 0.00040 1.88364 D1 0.00640 -0.00006 0.00000 -0.00392 -0.00392 0.00248 D2 -2.96882 -0.00008 0.00000 -0.00277 -0.00277 -2.97159 D3 2.97834 -0.00004 0.00000 -0.00292 -0.00292 2.97542 D4 0.00312 -0.00006 0.00000 -0.00176 -0.00176 0.00135 D5 -0.59962 0.00021 0.00000 0.00041 0.00041 -0.59921 D6 2.95452 -0.00012 0.00000 -0.00426 -0.00426 2.95026 D7 2.71233 0.00019 0.00000 -0.00065 -0.00065 2.71168 D8 -0.01671 -0.00014 0.00000 -0.00532 -0.00532 -0.02204 D9 0.59136 -0.00004 0.00000 0.00671 0.00670 0.59806 D10 -1.19431 -0.00013 0.00000 -0.00179 -0.00180 -1.19611 D11 -2.94375 -0.00012 0.00000 -0.00519 -0.00519 -2.94894 D12 -1.63400 -0.00003 0.00000 -0.00061 -0.00059 -1.63458 D13 -2.71736 -0.00001 0.00000 0.00564 0.00564 -2.71173 D14 1.78015 -0.00010 0.00000 -0.00286 -0.00286 1.77728 D15 0.03071 -0.00009 0.00000 -0.00625 -0.00626 0.02445 D16 1.34046 0.00000 0.00000 -0.00167 -0.00165 1.33881 D17 0.57022 -0.00020 0.00000 -0.00024 -0.00024 0.56998 D18 2.73657 -0.00023 0.00000 -0.00252 -0.00253 2.73404 D19 -1.53515 -0.00017 0.00000 -0.00126 -0.00126 -1.53641 D20 -2.96538 0.00010 0.00000 0.00413 0.00413 -2.96125 D21 -0.79902 0.00008 0.00000 0.00185 0.00184 -0.79718 D22 1.21244 0.00013 0.00000 0.00311 0.00310 1.21555 D23 -0.56930 -0.00003 0.00000 -0.00636 -0.00636 -0.57566 D24 1.53497 -0.00001 0.00000 -0.00505 -0.00504 1.52993 D25 -2.73678 -0.00004 0.00000 -0.00353 -0.00352 -2.74030 D26 1.15126 0.00015 0.00000 -0.00116 -0.00116 1.15009 D27 -3.02765 0.00016 0.00000 0.00015 0.00015 -3.02750 D28 -1.01622 0.00014 0.00000 0.00167 0.00168 -1.01455 D29 2.94885 0.00004 0.00000 0.00445 0.00443 2.95329 D30 -1.23006 0.00006 0.00000 0.00576 0.00575 -1.22431 D31 0.78137 0.00003 0.00000 0.00728 0.00728 0.78865 D32 1.24998 0.00003 0.00000 -0.00404 -0.00404 1.24594 D33 -2.92893 0.00004 0.00000 -0.00273 -0.00273 -2.93166 D34 -0.91750 0.00002 0.00000 -0.00121 -0.00120 -0.91871 D35 1.01757 0.00012 0.00000 0.00708 0.00708 1.02465 D36 2.96542 0.00003 0.00000 0.00360 0.00361 2.96903 D37 -1.09100 0.00014 0.00000 0.00756 0.00756 -1.08344 D38 0.85685 0.00005 0.00000 0.00408 0.00408 0.86093 D39 3.13299 0.00017 0.00000 0.00785 0.00784 3.14083 D40 -1.20234 0.00008 0.00000 0.00437 0.00437 -1.19797 D41 0.00089 0.00019 0.00000 0.00323 0.00323 0.00412 D42 -2.16697 0.00016 0.00000 0.00384 0.00384 -2.16313 D43 2.08777 0.00007 0.00000 0.00431 0.00431 2.09208 D44 -2.08685 0.00013 0.00000 0.00319 0.00319 -2.08366 D45 2.02848 0.00010 0.00000 0.00379 0.00379 2.03227 D46 0.00003 0.00002 0.00000 0.00427 0.00427 0.00430 D47 2.16724 0.00016 0.00000 0.00224 0.00223 2.16948 D48 -0.00061 0.00012 0.00000 0.00284 0.00284 0.00222 D49 -2.02906 0.00004 0.00000 0.00331 0.00331 -2.02575 D50 0.76378 -0.00012 0.00000 -0.01119 -0.01119 0.75259 D51 -1.43596 -0.00011 0.00000 -0.00976 -0.00975 -1.44572 D52 2.78772 -0.00009 0.00000 -0.01094 -0.01093 2.77679 D53 -0.72840 -0.00026 0.00000 -0.00205 -0.00206 -0.73046 D54 1.47267 -0.00016 0.00000 -0.00363 -0.00364 1.46903 D55 -2.75087 -0.00015 0.00000 -0.00370 -0.00370 -2.75457 D56 1.86683 -0.00021 0.00000 -0.00479 -0.00481 1.86202 D57 -1.77807 0.00005 0.00000 -0.00365 -0.00366 -1.78173 D58 0.00233 -0.00004 0.00000 0.00131 0.00131 0.00364 D59 2.64062 0.00022 0.00000 0.00245 0.00246 2.64308 D60 -2.64116 -0.00026 0.00000 0.00730 0.00730 -2.63387 D61 -0.00288 0.00000 0.00000 0.00845 0.00844 0.00556 D62 1.20066 -0.00004 0.00000 -0.00061 -0.00061 1.20005 D63 -0.37319 -0.00006 0.00000 -0.00501 -0.00501 -0.37820 D64 -1.94637 -0.00001 0.00000 0.00197 0.00198 -1.94439 D65 -3.12752 -0.00004 0.00000 -0.00432 -0.00432 -3.13184 D66 1.58182 -0.00007 0.00000 -0.00872 -0.00872 1.57310 D67 0.00864 -0.00002 0.00000 -0.00174 -0.00174 0.00690 D68 -0.44982 0.00010 0.00000 -0.01070 -0.01070 -0.46052 D69 -2.02366 0.00007 0.00000 -0.01510 -0.01510 -2.03876 D70 2.68634 0.00012 0.00000 -0.00811 -0.00811 2.67823 D71 3.12616 0.00005 0.00000 -0.00073 -0.00073 3.12543 D72 -1.54448 0.00008 0.00000 -0.00498 -0.00497 -1.54945 D73 -0.01260 0.00009 0.00000 -0.00046 -0.00047 -0.01306 D74 0.45399 -0.00019 0.00000 -0.00164 -0.00164 0.45235 D75 2.06654 -0.00015 0.00000 -0.00589 -0.00588 2.06065 D76 -2.68477 -0.00015 0.00000 -0.00137 -0.00138 -2.68615 D77 0.05116 -0.00031 0.00000 0.00294 0.00294 0.05410 D78 2.40397 -0.00011 0.00000 0.00432 0.00432 2.40829 D79 -1.85099 -0.00013 0.00000 0.00353 0.00353 -1.84746 D80 0.01799 -0.00011 0.00000 -0.00062 -0.00062 0.01737 D81 -3.12136 -0.00007 0.00000 -0.00042 -0.00042 -3.12178 D82 1.61313 0.00008 0.00000 0.00225 0.00224 1.61537 D83 -0.09676 0.00018 0.00000 0.00966 0.00966 -0.08710 D84 -2.45065 0.00014 0.00000 0.00995 0.00995 -2.44070 D85 1.80685 0.00004 0.00000 0.00919 0.00918 1.81603 D86 -0.01653 0.00008 0.00000 0.00144 0.00144 -0.01509 D87 3.12078 0.00010 0.00000 0.00348 0.00348 3.12425 D88 -1.62389 0.00005 0.00000 0.00115 0.00115 -1.62273 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.017500 0.001800 NO RMS Displacement 0.004197 0.001200 NO Predicted change in Energy=-5.829984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.433732 -0.680312 -0.765596 2 6 0 2.420457 0.716326 -0.770096 3 6 0 1.495735 -1.344024 0.024246 4 6 0 1.472040 1.367149 0.017751 5 6 0 1.060360 0.772629 1.320150 6 6 0 1.070705 -0.749487 1.322669 7 6 0 -0.176947 0.697470 -1.226243 8 6 0 -0.155574 -0.712457 -1.234084 9 6 0 -1.292216 -1.170043 -0.389524 10 6 0 -1.324064 1.109311 -0.372393 11 8 0 -1.803262 2.178800 -0.031395 12 8 0 -1.741905 -2.258094 -0.067655 13 1 0 3.054977 -1.233007 -1.484968 14 1 0 3.030171 1.275989 -1.493909 15 1 0 1.349398 -2.431863 -0.076834 16 1 0 1.303844 2.451060 -0.090705 17 1 0 1.778958 1.147688 2.102010 18 1 0 0.045027 1.152878 1.616625 19 1 0 0.059041 -1.140131 1.618433 20 1 0 1.790816 -1.112727 2.108698 21 1 0 0.178095 1.349550 -2.027765 22 1 0 0.223437 -1.344355 -2.040772 23 8 0 -1.965465 -0.043481 0.124463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 1.394346 2.393978 0.000000 4 C 2.393863 1.394191 2.711284 0.000000 5 C 2.889208 2.494426 2.519749 1.489691 0.000000 6 C 2.494690 2.889654 1.489975 2.518735 1.522153 7 C 2.987662 2.637221 2.920494 2.171440 2.832083 8 C 2.631544 2.982053 2.170045 2.922496 3.195010 9 C 3.776765 4.181766 2.823853 3.774166 3.497367 10 C 4.180717 3.786033 3.758649 2.834941 2.943389 11 O 5.163883 4.530377 4.826672 3.374729 3.464725 12 O 4.518015 5.163899 3.365454 4.845526 4.354764 13 H 1.099506 2.171072 2.172852 3.394799 3.983686 14 H 2.171012 1.099490 3.394665 2.172832 3.471664 15 H 2.172120 3.396892 1.102282 3.802168 3.507688 16 H 3.396706 2.172026 3.801670 1.102232 2.206112 17 H 3.463160 2.974322 3.256678 2.118136 1.126214 18 H 3.839462 3.395539 3.297687 2.153759 1.124005 19 H 3.396202 3.837681 2.155712 3.293206 2.179510 20 H 2.976893 3.468334 2.117903 3.259366 2.170240 21 H 3.286535 2.647809 3.633492 2.420483 3.509953 22 H 2.636746 3.269238 2.425498 3.626125 4.059293 23 O 4.533287 4.540248 3.698832 3.717217 3.354298 6 7 8 9 10 6 C 0.000000 7 C 3.185478 0.000000 8 C 2.835863 1.410110 0.000000 9 C 2.948197 2.330564 1.488161 0.000000 10 C 3.473224 1.488136 2.329532 2.279641 0.000000 11 O 4.320652 2.503378 3.538460 3.406490 1.220539 12 O 3.481331 3.539319 2.503197 1.220522 3.406886 13 H 3.471880 3.773461 3.262139 4.483531 5.089231 14 H 3.984365 3.269853 3.764359 5.087806 4.499438 15 H 2.206052 3.666551 2.561353 2.944162 4.446872 16 H 3.506491 2.560716 3.666750 4.465558 2.964041 17 H 2.169855 3.886584 4.281599 4.583856 3.968992 18 H 2.181150 2.887658 3.412662 3.347957 2.415058 19 H 1.124075 3.394797 2.892373 2.420471 3.307017 20 H 1.126209 4.274429 3.888811 3.968562 4.560236 21 H 4.053161 1.092566 2.234533 3.345744 2.248211 22 H 3.519157 2.234460 1.092561 2.248157 3.346450 23 O 3.339531 2.360553 2.359848 1.409464 1.409677 11 12 13 14 15 11 O 0.000000 12 O 4.437466 0.000000 13 H 6.111938 5.105845 0.000000 14 H 5.129921 6.107099 2.509134 0.000000 15 H 5.585655 3.096197 2.515770 4.310599 0.000000 16 H 3.119576 5.608320 4.310775 2.515944 4.883155 17 H 4.294987 5.357544 4.490250 3.809544 4.212490 18 H 2.680421 4.202934 4.936813 4.312965 4.173674 19 H 4.147940 2.708531 4.314552 4.934767 2.491490 20 H 5.322738 4.304474 3.811431 4.496748 2.590660 21 H 2.932392 4.532497 3.903931 2.902543 4.413295 22 H 4.534062 2.930987 2.887721 3.878533 2.511477 23 O 2.233636 2.234144 5.404634 5.414472 4.090624 16 17 18 19 20 16 H 0.000000 17 H 2.594709 0.000000 18 H 2.486941 1.800596 0.000000 19 H 4.167414 2.902771 2.293052 0.000000 20 H 4.216052 2.260456 2.902220 1.800043 0.000000 21 H 2.496565 4.433798 3.652118 4.416724 5.076811 22 H 4.401728 5.078639 4.432218 3.668585 4.441670 23 O 4.117938 4.398896 2.774869 2.744669 4.380653 21 22 23 21 H 0.000000 22 H 2.694318 0.000000 23 O 3.341777 3.342426 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 -2.299008 0.722716 -0.655241 2 6 0 -2.312852 -0.673810 -0.673089 3 6 0 -1.356619 1.360469 0.150596 4 6 0 -1.385590 -1.350466 0.118169 5 6 0 -0.976112 -0.776445 1.430421 6 6 0 -0.956877 0.745491 1.447529 7 6 0 0.289070 -0.701421 -1.102242 8 6 0 0.295206 0.708665 -1.096690 9 6 0 1.431609 1.135942 -0.236082 10 6 0 1.418939 -1.143660 -0.240633 11 8 0 1.873642 -2.225487 0.094944 12 8 0 1.898972 2.211903 0.100894 13 1 0 -2.901805 1.294224 -1.375607 14 1 0 -2.925709 -1.214580 -1.408516 15 1 0 -1.188100 2.446147 0.061538 16 1 0 -1.237378 -2.436384 0.000992 17 1 0 -1.710032 -1.144759 2.201177 18 1 0 0.028467 -1.179254 1.733658 19 1 0 0.059034 1.113471 1.757461 20 1 0 -1.677994 1.115292 2.229567 21 1 0 -0.070158 -1.338831 -1.913639 22 1 0 -0.062960 1.355448 -1.901102 23 8 0 2.077391 -0.008374 0.273914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199956 0.8807231 0.6753503 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5459959564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\3 exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001542 -0.000270 -0.001838 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504140634046E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9989 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 0.000026490 -0.000158366 0.000039150 2 6 0.000052532 0.000185342 0.000073083 3 6 0.000096069 0.000061802 0.000178454 4 6 -0.000042552 0.000028903 0.000028526 5 6 0.000179983 -0.000019799 -0.000083547 6 6 -0.000064510 0.000013069 0.000032778 7 6 -0.000013208 -0.000246689 -0.000126300 8 6 -0.000121908 0.000020995 -0.000063318 9 6 0.000115805 0.000051484 0.000039267 10 6 -0.000054591 0.000093750 0.000009326 11 8 -0.000004136 0.000048454 -0.000034084 12 8 0.000010384 0.000020767 0.000034097 13 1 -0.000012396 -0.000002032 -0.000013441 14 1 -0.000005378 0.000004893 -0.000002394 15 1 -0.000072788 0.000026109 -0.000038718 16 1 0.000027135 0.000004487 0.000027457 17 1 -0.000034193 0.000041831 -0.000003175 18 1 0.000003440 -0.000144879 0.000079853 19 1 0.000007579 -0.000048599 -0.000197757 20 1 0.000017678 0.000018507 -0.000010499 21 1 -0.000010475 -0.000008665 -0.000014817 22 1 -0.000005359 0.000003540 -0.000018649 23 8 -0.000095598 0.000005097 0.000064709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246689 RMS 0.000075220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150660 RMS 0.000035600 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07648 0.00229 0.00355 0.00719 0.00876 Eigenvalues --- 0.01036 0.01146 0.01362 0.01553 0.01630 Eigenvalues --- 0.01658 0.01937 0.02130 0.02384 0.02394 Eigenvalues --- 0.02704 0.02862 0.02928 0.03092 0.03221 Eigenvalues --- 0.03819 0.04266 0.04586 0.04848 0.05635 Eigenvalues --- 0.05720 0.06335 0.07072 0.07674 0.09060 Eigenvalues --- 0.09534 0.10273 0.10808 0.11189 0.11831 Eigenvalues --- 0.12819 0.14947 0.15921 0.17513 0.22992 Eigenvalues --- 0.26053 0.28484 0.29126 0.29707 0.31487 Eigenvalues --- 0.32119 0.34273 0.34430 0.34832 0.35707 Eigenvalues --- 0.35977 0.36430 0.36911 0.38061 0.39269 Eigenvalues --- 0.41278 0.43645 0.51597 0.55754 0.61699 Eigenvalues --- 0.70622 1.17142 1.18192 Eigenvectors required to have negative eigenvalues: R9 D60 D17 A52 D69 1 -0.51591 0.18422 0.18384 -0.17329 -0.17180 D18 D57 D59 D19 R11 1 0.16978 -0.16923 -0.16413 0.15642 -0.15419 RFO step: Lambda0=5.384851873D-07 Lambda=-1.21124786D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00723464 RMS(Int)= 0.00003185 Iteration 2 RMS(Cart)= 0.00003610 RMS(Int)= 0.00001501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63940 0.00012 0.00000 -0.00012 -0.00012 2.63928 R2 2.63493 -0.00003 0.00000 -0.00017 -0.00017 2.63476 R3 2.07776 0.00000 0.00000 -0.00002 -0.00002 2.07774 R4 2.63464 -0.00003 0.00000 0.00092 0.00092 2.63556 R5 2.07774 0.00000 0.00000 -0.00009 -0.00009 2.07765 R6 2.81565 -0.00014 0.00000 -0.00033 -0.00033 2.81531 R7 2.08301 -0.00001 0.00000 -0.00010 -0.00010 2.08291 R8 2.81511 -0.00001 0.00000 0.00014 0.00014 2.81525 R9 4.10343 0.00015 0.00000 -0.00727 -0.00731 4.09611 R10 2.08292 0.00000 0.00000 0.00007 0.00007 2.08299 R11 4.57405 0.00009 0.00000 0.00148 0.00149 4.57554 R12 2.87645 -0.00005 0.00000 0.00034 0.00034 2.87679 R13 2.12824 -0.00001 0.00000 -0.00001 -0.00001 2.12822 R14 2.12406 -0.00001 0.00000 0.00008 0.00009 2.12415 R15 2.12419 -0.00003 0.00000 0.00004 0.00005 2.12424 R16 2.12823 0.00000 0.00000 -0.00013 -0.00013 2.12810 R17 2.66472 -0.00008 0.00000 0.00021 0.00019 2.66492 R18 2.81217 0.00010 0.00000 0.00012 0.00011 2.81228 R19 2.06465 -0.00002 0.00000 0.00026 0.00027 2.06492 R20 2.81222 -0.00004 0.00000 -0.00010 -0.00011 2.81211 R21 2.06464 0.00001 0.00000 -0.00007 -0.00007 2.06457 R22 2.30645 -0.00001 0.00000 0.00002 0.00002 2.30648 R23 4.57403 -0.00005 0.00000 -0.01124 -0.01123 4.56280 R24 2.66350 0.00004 0.00000 0.00062 0.00063 2.66413 R25 2.30648 0.00003 0.00000 -0.00004 -0.00004 2.30645 R26 4.56380 0.00001 0.00000 0.00800 0.00800 4.57180 R27 2.66390 0.00002 0.00000 -0.00051 -0.00050 2.66341 A1 2.06168 -0.00004 0.00000 -0.00006 -0.00007 2.06162 A2 2.10124 0.00001 0.00000 0.00004 0.00004 2.10128 A3 2.10766 0.00002 0.00000 -0.00003 -0.00002 2.10763 A4 2.06171 -0.00002 0.00000 -0.00052 -0.00052 2.06119 A5 2.10116 0.00002 0.00000 0.00027 0.00027 2.10143 A6 2.10788 0.00000 0.00000 0.00004 0.00005 2.10792 A7 2.08932 0.00003 0.00000 0.00032 0.00032 2.08964 A8 2.10265 0.00000 0.00000 0.00011 0.00011 2.10276 A9 2.02176 -0.00002 0.00000 0.00045 0.00044 2.02220 A10 2.08948 -0.00003 0.00000 -0.00173 -0.00173 2.08776 A11 1.61971 0.00006 0.00000 0.00186 0.00186 1.62157 A12 2.10279 -0.00001 0.00000 -0.00038 -0.00039 2.10240 A13 1.45324 0.00005 0.00000 -0.00254 -0.00252 1.45072 A14 1.73952 -0.00001 0.00000 0.00301 0.00300 1.74251 A15 2.02229 0.00002 0.00000 0.00011 0.00011 2.02240 A16 2.19963 -0.00003 0.00000 0.00395 0.00390 2.20353 A17 1.70220 -0.00001 0.00000 0.00020 0.00020 1.70240 A18 1.41256 0.00001 0.00000 0.00381 0.00382 1.41637 A19 1.98084 0.00001 0.00000 0.00009 0.00008 1.98092 A20 1.87310 0.00001 0.00000 -0.00104 -0.00104 1.87206 A21 1.92328 0.00000 0.00000 0.00218 0.00220 1.92547 A22 1.90449 0.00002 0.00000 0.00046 0.00047 1.90496 A23 1.92196 -0.00002 0.00000 -0.00175 -0.00177 1.92019 A24 1.85521 -0.00003 0.00000 0.00007 0.00007 1.85528 A25 1.98178 0.00002 0.00000 -0.00063 -0.00063 1.98115 A26 1.92554 -0.00002 0.00000 -0.00043 -0.00041 1.92513 A27 1.87247 -0.00003 0.00000 0.00084 0.00083 1.87330 A28 1.91967 -0.00001 0.00000 0.00003 0.00000 1.91966 A29 1.90501 0.00001 0.00000 0.00024 0.00025 1.90526 A30 1.85432 0.00003 0.00000 0.00003 0.00004 1.85436 A31 1.87553 0.00005 0.00000 0.00290 0.00288 1.87841 A32 1.74296 -0.00004 0.00000 -0.00441 -0.00444 1.73852 A33 1.86668 0.00001 0.00000 0.00015 0.00017 1.86685 A34 2.19907 0.00000 0.00000 -0.00179 -0.00179 2.19728 A35 2.10162 0.00000 0.00000 -0.00011 -0.00012 2.10151 A36 1.86786 0.00000 0.00000 -0.00023 -0.00024 1.86762 A37 2.19895 -0.00001 0.00000 0.00046 0.00046 2.19941 A38 2.10151 0.00002 0.00000 0.00057 0.00057 2.10208 A39 2.35348 -0.00001 0.00000 0.00068 0.00067 2.35415 A40 1.61141 0.00000 0.00000 -0.00260 -0.00262 1.60879 A41 1.90289 0.00005 0.00000 0.00009 0.00010 1.90299 A42 1.56873 -0.00001 0.00000 -0.00571 -0.00568 1.56305 A43 2.02681 -0.00004 0.00000 -0.00078 -0.00076 2.02605 A44 1.52504 0.00001 0.00000 0.01037 0.01035 1.53539 A45 2.35384 0.00000 0.00000 -0.00079 -0.00080 2.35304 A46 1.61136 -0.00001 0.00000 0.00062 0.00059 1.61196 A47 1.90355 -0.00001 0.00000 0.00005 0.00004 1.90359 A48 1.54746 0.00002 0.00000 0.00596 0.00599 1.55345 A49 2.02579 0.00001 0.00000 0.00074 0.00076 2.02655 A50 1.55320 -0.00002 0.00000 -0.01000 -0.01001 1.54319 A51 1.86372 0.00005 0.00000 -0.00380 -0.00385 1.85986 A52 1.86341 0.00010 0.00000 0.00632 0.00628 1.86969 A53 1.88364 -0.00005 0.00000 -0.00006 -0.00007 1.88357 D1 0.00248 0.00000 0.00000 -0.00188 -0.00187 0.00061 D2 -2.97159 0.00001 0.00000 -0.00054 -0.00053 -2.97211 D3 2.97542 -0.00003 0.00000 -0.00219 -0.00220 2.97322 D4 0.00135 -0.00002 0.00000 -0.00085 -0.00085 0.00050 D5 -0.59921 -0.00002 0.00000 -0.00029 -0.00030 -0.59951 D6 2.95026 -0.00005 0.00000 -0.00284 -0.00285 2.94741 D7 2.71168 0.00001 0.00000 0.00002 0.00002 2.71170 D8 -0.02204 -0.00002 0.00000 -0.00253 -0.00253 -0.02457 D9 0.59806 0.00002 0.00000 0.00440 0.00439 0.60245 D10 -1.19611 0.00000 0.00000 0.00009 0.00010 -1.19601 D11 -2.94894 -0.00002 0.00000 -0.00121 -0.00120 -2.95014 D12 -1.63458 0.00002 0.00000 0.00182 0.00185 -1.63273 D13 -2.71173 0.00001 0.00000 0.00307 0.00306 -2.70867 D14 1.77728 -0.00001 0.00000 -0.00123 -0.00123 1.77606 D15 0.02445 -0.00003 0.00000 -0.00253 -0.00253 0.02192 D16 1.33881 0.00001 0.00000 0.00049 0.00052 1.33933 D17 0.56998 0.00001 0.00000 -0.00074 -0.00073 0.56925 D18 2.73404 -0.00001 0.00000 -0.00150 -0.00152 2.73252 D19 -1.53641 0.00001 0.00000 -0.00122 -0.00123 -1.53765 D20 -2.96125 0.00004 0.00000 0.00163 0.00163 -2.95961 D21 -0.79718 0.00002 0.00000 0.00086 0.00084 -0.79634 D22 1.21555 0.00003 0.00000 0.00114 0.00113 1.21668 D23 -0.57566 -0.00006 0.00000 -0.00522 -0.00522 -0.58088 D24 1.52993 -0.00002 0.00000 -0.00530 -0.00529 1.52464 D25 -2.74030 -0.00004 0.00000 -0.00467 -0.00464 -2.74494 D26 1.15009 0.00000 0.00000 -0.00165 -0.00166 1.14843 D27 -3.02750 0.00004 0.00000 -0.00174 -0.00174 -3.02924 D28 -1.01455 0.00001 0.00000 -0.00110 -0.00109 -1.01563 D29 2.95329 -0.00001 0.00000 0.00023 0.00021 2.95350 D30 -1.22431 0.00003 0.00000 0.00014 0.00014 -1.22417 D31 0.78865 0.00000 0.00000 0.00078 0.00079 0.78944 D32 1.24594 -0.00003 0.00000 -0.00741 -0.00743 1.23851 D33 -2.93166 0.00001 0.00000 -0.00749 -0.00750 -2.93916 D34 -0.91871 -0.00001 0.00000 -0.00686 -0.00685 -0.92555 D35 1.02465 0.00002 0.00000 0.01042 0.01043 1.03508 D36 2.96903 0.00003 0.00000 0.00970 0.00970 2.97873 D37 -1.08344 0.00004 0.00000 0.01129 0.01130 -1.07215 D38 0.86093 0.00004 0.00000 0.01057 0.01056 0.87149 D39 3.14083 0.00002 0.00000 0.01040 0.01041 -3.13194 D40 -1.19797 0.00002 0.00000 0.00968 0.00967 -1.18830 D41 0.00412 0.00004 0.00000 0.00344 0.00345 0.00757 D42 -2.16313 0.00006 0.00000 0.00445 0.00446 -2.15867 D43 2.09208 0.00002 0.00000 0.00426 0.00427 2.09635 D44 -2.08366 0.00000 0.00000 0.00438 0.00438 -2.07928 D45 2.03227 0.00002 0.00000 0.00539 0.00539 2.03766 D46 0.00430 -0.00002 0.00000 0.00520 0.00520 0.00950 D47 2.16948 0.00003 0.00000 0.00503 0.00503 2.17451 D48 0.00222 0.00005 0.00000 0.00604 0.00604 0.00826 D49 -2.02575 0.00001 0.00000 0.00585 0.00585 -2.01990 D50 0.75259 -0.00002 0.00000 -0.00989 -0.00988 0.74271 D51 -1.44572 -0.00002 0.00000 -0.01031 -0.01029 -1.45600 D52 2.77679 -0.00002 0.00000 -0.00997 -0.00996 2.76684 D53 -0.73046 -0.00005 0.00000 -0.00861 -0.00863 -0.73909 D54 1.46903 -0.00005 0.00000 -0.00971 -0.00974 1.45929 D55 -2.75457 -0.00002 0.00000 -0.00940 -0.00942 -2.76399 D56 1.86202 -0.00006 0.00000 -0.00635 -0.00638 1.85564 D57 -1.78173 -0.00002 0.00000 -0.00462 -0.00464 -1.78637 D58 0.00364 -0.00004 0.00000 -0.00264 -0.00263 0.00101 D59 2.64308 0.00000 0.00000 -0.00091 -0.00089 2.64219 D60 -2.63387 -0.00005 0.00000 0.00078 0.00076 -2.63311 D61 0.00556 -0.00001 0.00000 0.00251 0.00250 0.00807 D62 1.20005 -0.00002 0.00000 -0.00047 -0.00045 1.19959 D63 -0.37820 -0.00004 0.00000 -0.00947 -0.00945 -0.38765 D64 -1.94439 -0.00001 0.00000 0.00091 0.00094 -1.94345 D65 -3.13184 0.00002 0.00000 0.00099 0.00097 -3.13087 D66 1.57310 0.00001 0.00000 -0.00801 -0.00802 1.56507 D67 0.00690 0.00004 0.00000 0.00237 0.00237 0.00927 D68 -0.46052 0.00003 0.00000 -0.00278 -0.00278 -0.46330 D69 -2.03876 0.00001 0.00000 -0.01178 -0.01178 -2.05054 D70 2.67823 0.00004 0.00000 -0.00141 -0.00139 2.67684 D71 3.12543 0.00004 0.00000 0.00261 0.00263 3.12806 D72 -1.54945 0.00002 0.00000 -0.00798 -0.00796 -1.55741 D73 -0.01306 0.00004 0.00000 0.00209 0.00209 -0.01097 D74 0.45235 0.00000 0.00000 0.00102 0.00102 0.45337 D75 2.06065 -0.00001 0.00000 -0.00958 -0.00956 2.05109 D76 -2.68615 0.00001 0.00000 0.00050 0.00049 -2.68566 D77 0.05410 0.00004 0.00000 0.01318 0.01319 0.06730 D78 2.40829 0.00002 0.00000 0.01346 0.01349 2.42178 D79 -1.84746 -0.00001 0.00000 0.01272 0.01273 -1.83473 D80 0.01737 -0.00002 0.00000 -0.00060 -0.00060 0.01676 D81 -3.12178 -0.00001 0.00000 -0.00102 -0.00103 -3.12281 D82 1.61537 -0.00001 0.00000 0.00021 0.00018 1.61555 D83 -0.08710 0.00007 0.00000 0.01501 0.01500 -0.07210 D84 -2.44070 0.00007 0.00000 0.01560 0.01557 -2.42513 D85 1.81603 0.00006 0.00000 0.01469 0.01468 1.83071 D86 -0.01509 -0.00001 0.00000 -0.00104 -0.00105 -0.01614 D87 3.12425 0.00000 0.00000 0.00004 0.00005 3.12431 D88 -1.62273 0.00001 0.00000 0.00175 0.00178 -1.62095 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.027322 0.001800 NO RMS Displacement 0.007232 0.001200 NO Predicted change in Energy=-5.805833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.439591 -0.675740 -0.765636 2 6 0 2.420424 0.720772 -0.767872 3 6 0 1.503080 -1.344580 0.021481 4 6 0 1.465856 1.365847 0.018133 5 6 0 1.058000 0.767725 1.320173 6 6 0 1.073396 -0.754529 1.320216 7 6 0 -0.175259 0.694001 -1.228350 8 6 0 -0.160423 -0.716133 -1.230348 9 6 0 -1.298210 -1.164576 -0.382530 10 6 0 -1.321670 1.114939 -0.377897 11 8 0 -1.796053 2.188573 -0.043323 12 8 0 -1.751974 -2.248708 -0.053196 13 1 0 3.064141 -1.224660 -1.485017 14 1 0 3.029261 1.284430 -1.489249 15 1 0 1.359483 -2.432374 -0.083380 16 1 0 1.294118 2.449442 -0.088281 17 1 0 1.777066 1.144409 2.100810 18 1 0 0.041630 1.142267 1.620509 19 1 0 0.062118 -1.149024 1.612269 20 1 0 1.792369 -1.116929 2.107579 21 1 0 0.181771 1.339595 -2.034424 22 1 0 0.215968 -1.353504 -2.033903 23 8 0 -1.967325 -0.032374 0.125343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396645 0.000000 3 C 1.394256 2.393799 0.000000 4 C 2.393853 1.394679 2.710684 0.000000 5 C 2.888422 2.493659 2.519231 1.489767 0.000000 6 C 2.494689 2.889829 1.489799 2.519016 1.522332 7 C 2.987931 2.636347 2.921423 2.167569 2.832196 8 C 2.641526 2.989875 2.174687 2.922008 3.192420 9 C 3.789048 4.187036 2.835993 3.768771 3.490660 10 C 4.183773 3.782951 3.766690 2.826676 2.943949 11 O 5.163981 4.523063 4.834423 3.364626 3.467500 12 O 4.533322 5.170830 3.379113 4.839889 4.345223 13 H 1.099493 2.171030 2.172746 3.394805 3.982874 14 H 2.171081 1.099443 3.394587 2.173261 3.470692 15 H 2.172065 3.396535 1.102231 3.801066 3.507347 16 H 3.396716 2.172260 3.801357 1.102268 2.206279 17 H 3.459537 2.970306 3.254803 2.117411 1.126207 18 H 3.840449 3.397159 3.298050 2.155462 1.124052 19 H 3.395704 3.837032 2.155278 3.291857 2.179685 20 H 2.978071 3.469844 2.118329 3.261376 2.170535 21 H 3.281638 2.645499 3.630068 2.421272 3.513992 22 H 2.648086 3.281018 2.425147 3.628766 4.056902 23 O 4.541879 4.540639 3.711655 3.708537 3.349682 6 7 8 9 10 6 C 0.000000 7 C 3.186310 0.000000 8 C 2.833578 1.410214 0.000000 9 C 2.948219 2.330395 1.488105 0.000000 10 C 3.480639 1.488193 2.329805 2.279641 0.000000 11 O 4.330684 2.503000 3.538592 3.406834 1.220520 12 O 3.478728 3.539287 2.503499 1.220534 3.406569 13 H 3.471804 3.773705 3.274335 4.499911 5.092620 14 H 3.984451 3.268886 3.774038 5.094061 4.493821 15 H 2.206149 3.666144 2.563422 2.959753 4.456316 16 H 3.506852 2.557421 3.666180 4.457340 2.950784 17 H 2.170356 3.885582 4.279264 4.577741 3.968253 18 H 2.180035 2.892055 3.409085 3.335995 2.419290 19 H 1.124102 3.394437 2.883988 2.414530 3.316800 20 H 1.126142 4.275448 3.887904 3.969206 4.566845 21 H 4.053882 1.092710 2.233753 3.345141 2.248307 22 H 3.513413 2.234782 1.092526 2.248435 3.346625 23 O 3.345925 2.360425 2.360152 1.409798 1.409414 11 12 13 14 15 11 O 0.000000 12 O 4.437511 0.000000 13 H 6.111475 5.127743 0.000000 14 H 5.117796 6.116005 2.509336 0.000000 15 H 5.595727 3.117019 2.515753 4.310365 0.000000 16 H 3.101489 5.599332 4.310786 2.516085 4.882256 17 H 4.295901 5.348562 4.486335 3.804749 4.211703 18 H 2.690757 4.185333 4.937834 4.314712 4.173492 19 H 4.163332 2.697037 4.314052 4.934070 2.491058 20 H 5.331932 4.302586 3.812578 4.498176 2.591928 21 H 2.932070 4.532168 3.896833 2.899734 4.406963 22 H 4.533977 2.932130 2.903441 3.894863 2.505220 23 O 2.233917 2.233918 5.415760 5.413570 4.107459 16 17 18 19 20 16 H 0.000000 17 H 2.593929 0.000000 18 H 2.489457 1.800676 0.000000 19 H 4.166371 2.905092 2.291397 0.000000 20 H 4.217707 2.261400 2.899360 1.800037 0.000000 21 H 2.501310 4.436578 3.662938 4.416549 5.077866 22 H 4.405707 5.076657 4.428769 3.655140 4.437666 23 O 4.103908 4.394060 2.766081 2.752543 4.386436 21 22 23 21 H 0.000000 22 H 2.693315 0.000000 23 O 3.341482 3.342827 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 -2.308205 0.707294 -0.659630 2 6 0 -2.310942 -0.689336 -0.665319 3 6 0 -1.369243 1.359394 0.138534 4 6 0 -1.374539 -1.351266 0.128486 5 6 0 -0.970408 -0.762825 1.436087 6 6 0 -0.961905 0.759478 1.439948 7 6 0 0.289324 -0.702252 -1.099804 8 6 0 0.296647 0.707941 -1.098270 9 6 0 1.432783 1.136359 -0.237975 10 6 0 1.420410 -1.143248 -0.239056 11 8 0 1.874505 -2.225024 0.097432 12 8 0 1.900188 2.212412 0.098697 13 1 0 -2.916825 1.267729 -1.383772 14 1 0 -2.921295 -1.241581 -1.394202 15 1 0 -1.207544 2.445050 0.037949 16 1 0 -1.218775 -2.437163 0.020964 17 1 0 -1.703082 -1.130070 2.208525 18 1 0 0.036898 -1.154037 1.745570 19 1 0 0.052465 1.137306 1.743104 20 1 0 -1.682952 1.131205 2.221041 21 1 0 -0.069703 -1.340174 -1.911082 22 1 0 -0.061624 1.353120 -1.903875 23 8 0 2.078922 -0.007465 0.273592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206265 0.8797645 0.6746348 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4873975376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\3 exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002610 -0.000125 -0.001069 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504137948851E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9989 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 -0.000296047 -0.000191837 -0.000073121 2 6 -0.000273947 0.000137478 0.000010242 3 6 -0.000210822 -0.000030896 0.000129328 4 6 0.000179656 0.000003774 0.000013456 5 6 0.000050977 -0.000176237 0.000084825 6 6 -0.000023212 0.000120680 0.000005451 7 6 -0.000049270 -0.000291100 -0.000376422 8 6 0.000401582 0.000130525 0.000102798 9 6 0.000221561 0.000054798 0.000104566 10 6 0.000006555 0.000120889 0.000158157 11 8 -0.000091729 0.000059552 -0.000011413 12 8 0.000044892 0.000049411 -0.000048485 13 1 0.000011893 -0.000003117 0.000001339 14 1 0.000015116 0.000019295 -0.000004996 15 1 -0.000008607 0.000023506 -0.000002155 16 1 -0.000030522 -0.000003063 0.000019528 17 1 -0.000047357 -0.000006707 0.000046593 18 1 0.000057356 0.000003395 -0.000116609 19 1 0.000059340 -0.000053966 -0.000094618 20 1 0.000042783 0.000025962 -0.000016227 21 1 0.000017305 0.000043578 0.000055978 22 1 -0.000018263 0.000023197 0.000037884 23 8 -0.000059239 -0.000059117 -0.000026099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401582 RMS 0.000118647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280219 RMS 0.000092402 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07485 0.00210 0.00323 0.00719 0.00862 Eigenvalues --- 0.01041 0.01142 0.01361 0.01548 0.01645 Eigenvalues --- 0.01673 0.01936 0.02130 0.02385 0.02399 Eigenvalues --- 0.02696 0.02863 0.02904 0.03104 0.03219 Eigenvalues --- 0.03823 0.04303 0.04647 0.04866 0.05635 Eigenvalues --- 0.05721 0.06337 0.07101 0.07674 0.09083 Eigenvalues --- 0.09547 0.10280 0.10804 0.11189 0.11840 Eigenvalues --- 0.12816 0.14955 0.15925 0.17518 0.23006 Eigenvalues --- 0.26055 0.28479 0.29124 0.29705 0.31484 Eigenvalues --- 0.32112 0.34277 0.34428 0.34832 0.35708 Eigenvalues --- 0.35978 0.36430 0.36911 0.38059 0.39272 Eigenvalues --- 0.41292 0.43669 0.51625 0.55761 0.61702 Eigenvalues --- 0.70627 1.17143 1.18193 Eigenvectors required to have negative eigenvalues: R9 D60 D69 D17 D57 1 -0.52354 0.18407 -0.17919 0.17569 -0.17295 A52 D18 D59 R11 D7 1 -0.16714 0.16244 -0.16062 -0.15422 -0.15317 RFO step: Lambda0=1.635129673D-06 Lambda=-1.20016954D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246355 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63928 0.00020 0.00000 0.00044 0.00044 2.63971 R2 2.63476 -0.00006 0.00000 -0.00024 -0.00024 2.63452 R3 2.07774 0.00001 0.00000 0.00004 0.00004 2.07778 R4 2.63556 -0.00025 0.00000 -0.00072 -0.00072 2.63484 R5 2.07765 0.00002 0.00000 0.00007 0.00007 2.07772 R6 2.81531 -0.00018 0.00000 -0.00015 -0.00015 2.81516 R7 2.08291 -0.00002 0.00000 0.00001 0.00001 2.08292 R8 2.81525 0.00000 0.00000 -0.00011 -0.00012 2.81514 R9 4.09611 -0.00024 0.00000 0.00361 0.00361 4.09972 R10 2.08299 0.00000 0.00000 -0.00005 -0.00005 2.08293 R11 4.57554 -0.00004 0.00000 0.00134 0.00134 4.57688 R12 2.87679 -0.00014 0.00000 -0.00050 -0.00050 2.87629 R13 2.12822 0.00000 0.00000 0.00003 0.00003 2.12825 R14 2.12415 -0.00004 0.00000 -0.00029 -0.00029 2.12386 R15 2.12424 -0.00023 0.00000 -0.00002 -0.00002 2.12423 R16 2.12810 0.00001 0.00000 0.00002 0.00002 2.12812 R17 2.66492 -0.00020 0.00000 -0.00057 -0.00057 2.66435 R18 2.81228 0.00011 0.00000 0.00033 0.00033 2.81260 R19 2.06492 -0.00003 0.00000 -0.00028 -0.00028 2.06464 R20 2.81211 0.00003 0.00000 0.00001 0.00001 2.81212 R21 2.06457 -0.00005 0.00000 -0.00002 -0.00002 2.06455 R22 2.30648 -0.00007 0.00000 -0.00001 -0.00001 2.30646 R23 4.56280 -0.00015 0.00000 -0.00236 -0.00236 4.56044 R24 2.66413 0.00005 0.00000 -0.00021 -0.00021 2.66392 R25 2.30645 0.00008 0.00000 0.00001 0.00001 2.30646 R26 4.57180 0.00011 0.00000 0.00378 0.00378 4.57557 R27 2.66341 -0.00001 0.00000 0.00022 0.00022 2.66363 A1 2.06162 0.00008 0.00000 0.00041 0.00040 2.06202 A2 2.10128 -0.00003 0.00000 -0.00029 -0.00029 2.10099 A3 2.10763 -0.00003 0.00000 0.00002 0.00002 2.10765 A4 2.06119 -0.00010 0.00000 0.00013 0.00013 2.06132 A5 2.10143 0.00006 0.00000 -0.00016 -0.00016 2.10127 A6 2.10792 0.00003 0.00000 0.00012 0.00012 2.10804 A7 2.08964 -0.00003 0.00000 0.00061 0.00061 2.09025 A8 2.10276 0.00000 0.00000 -0.00009 -0.00009 2.10267 A9 2.02220 0.00004 0.00000 -0.00012 -0.00012 2.02208 A10 2.08776 0.00003 0.00000 0.00076 0.00076 2.08851 A11 1.62157 -0.00028 0.00000 -0.00347 -0.00347 1.61810 A12 2.10240 0.00008 0.00000 0.00080 0.00080 2.10320 A13 1.45072 -0.00019 0.00000 -0.00237 -0.00236 1.44836 A14 1.74251 0.00011 0.00000 0.00105 0.00105 1.74357 A15 2.02240 -0.00007 0.00000 -0.00031 -0.00031 2.02208 A16 2.20353 0.00009 0.00000 0.00067 0.00067 2.20421 A17 1.70240 0.00007 0.00000 -0.00061 -0.00061 1.70179 A18 1.41637 0.00002 0.00000 -0.00100 -0.00100 1.41538 A19 1.98092 0.00007 0.00000 0.00048 0.00048 1.98140 A20 1.87206 -0.00002 0.00000 0.00010 0.00011 1.87216 A21 1.92547 -0.00002 0.00000 -0.00109 -0.00109 1.92439 A22 1.90496 -0.00001 0.00000 -0.00028 -0.00028 1.90468 A23 1.92019 -0.00007 0.00000 0.00050 0.00050 1.92069 A24 1.85528 0.00006 0.00000 0.00027 0.00027 1.85556 A25 1.98115 0.00002 0.00000 0.00023 0.00023 1.98137 A26 1.92513 -0.00027 0.00000 -0.00167 -0.00167 1.92346 A27 1.87330 0.00012 0.00000 0.00048 0.00048 1.87378 A28 1.91966 0.00019 0.00000 0.00107 0.00107 1.92074 A29 1.90526 -0.00006 0.00000 -0.00022 -0.00022 1.90505 A30 1.85436 0.00000 0.00000 0.00009 0.00009 1.85445 A31 1.87841 -0.00020 0.00000 -0.00246 -0.00246 1.87595 A32 1.73852 -0.00003 0.00000 -0.00040 -0.00041 1.73812 A33 1.86685 0.00013 0.00000 0.00016 0.00016 1.86701 A34 2.19728 0.00006 0.00000 0.00161 0.00161 2.19889 A35 2.10151 -0.00014 0.00000 0.00019 0.00018 2.10169 A36 1.86762 -0.00008 0.00000 -0.00005 -0.00004 1.86758 A37 2.19941 0.00001 0.00000 -0.00005 -0.00005 2.19936 A38 2.10208 0.00002 0.00000 -0.00027 -0.00027 2.10181 A39 2.35415 -0.00004 0.00000 -0.00032 -0.00032 2.35382 A40 1.60879 0.00014 0.00000 0.00252 0.00252 1.61131 A41 1.90299 0.00007 0.00000 0.00019 0.00019 1.90318 A42 1.56305 -0.00011 0.00000 -0.00084 -0.00084 1.56221 A43 2.02605 -0.00003 0.00000 0.00013 0.00013 2.02618 A44 1.53539 -0.00001 0.00000 -0.00083 -0.00083 1.53456 A45 2.35304 0.00002 0.00000 0.00027 0.00026 2.35331 A46 1.61196 0.00001 0.00000 0.00057 0.00057 1.61252 A47 1.90359 -0.00008 0.00000 -0.00019 -0.00019 1.90340 A48 1.55345 0.00005 0.00000 -0.00022 -0.00022 1.55323 A49 2.02655 0.00005 0.00000 -0.00008 -0.00008 2.02647 A50 1.54319 -0.00002 0.00000 0.00068 0.00068 1.54387 A51 1.85986 -0.00006 0.00000 -0.00016 -0.00017 1.85970 A52 1.86969 -0.00024 0.00000 -0.00136 -0.00136 1.86832 A53 1.88357 -0.00004 0.00000 -0.00010 -0.00010 1.88347 D1 0.00061 -0.00011 0.00000 -0.00029 -0.00029 0.00032 D2 -2.97211 -0.00009 0.00000 -0.00087 -0.00087 -2.97298 D3 2.97322 0.00000 0.00000 0.00061 0.00061 2.97383 D4 0.00050 0.00002 0.00000 0.00003 0.00003 0.00053 D5 -0.59951 0.00011 0.00000 0.00259 0.00259 -0.59693 D6 2.94741 0.00010 0.00000 0.00148 0.00148 2.94889 D7 2.71170 0.00001 0.00000 0.00172 0.00172 2.71341 D8 -0.02457 -0.00001 0.00000 0.00061 0.00061 -0.02396 D9 0.60245 -0.00004 0.00000 -0.00230 -0.00230 0.60016 D10 -1.19601 0.00000 0.00000 -0.00160 -0.00160 -1.19761 D11 -2.95014 0.00008 0.00000 0.00109 0.00110 -2.94905 D12 -1.63273 -0.00004 0.00000 -0.00183 -0.00183 -1.63457 D13 -2.70867 -0.00005 0.00000 -0.00174 -0.00174 -2.71041 D14 1.77606 -0.00002 0.00000 -0.00105 -0.00105 1.77501 D15 0.02192 0.00006 0.00000 0.00165 0.00165 0.02357 D16 1.33933 -0.00005 0.00000 -0.00128 -0.00128 1.33805 D17 0.56925 0.00001 0.00000 -0.00221 -0.00221 0.56704 D18 2.73252 0.00007 0.00000 -0.00192 -0.00192 2.73060 D19 -1.53765 -0.00001 0.00000 -0.00241 -0.00241 -1.54006 D20 -2.95961 0.00002 0.00000 -0.00115 -0.00115 -2.96076 D21 -0.79634 0.00008 0.00000 -0.00087 -0.00087 -0.79720 D22 1.21668 0.00000 0.00000 -0.00136 -0.00136 1.21532 D23 -0.58088 0.00012 0.00000 0.00239 0.00240 -0.57848 D24 1.52464 0.00014 0.00000 0.00241 0.00241 1.52704 D25 -2.74494 0.00018 0.00000 0.00223 0.00223 -2.74272 D26 1.14843 -0.00014 0.00000 -0.00086 -0.00086 1.14757 D27 -3.02924 -0.00011 0.00000 -0.00085 -0.00085 -3.03009 D28 -1.01563 -0.00007 0.00000 -0.00103 -0.00103 -1.01666 D29 2.95350 -0.00002 0.00000 -0.00109 -0.00109 2.95242 D30 -1.22417 0.00000 0.00000 -0.00107 -0.00107 -1.22524 D31 0.78944 0.00005 0.00000 -0.00125 -0.00125 0.78818 D32 1.23851 -0.00005 0.00000 0.00014 0.00014 1.23865 D33 -2.93916 -0.00003 0.00000 0.00015 0.00016 -2.93901 D34 -0.92555 0.00001 0.00000 -0.00003 -0.00003 -0.92558 D35 1.03508 -0.00010 0.00000 -0.00088 -0.00088 1.03420 D36 2.97873 -0.00003 0.00000 -0.00162 -0.00162 2.97711 D37 -1.07215 -0.00009 0.00000 -0.00102 -0.00102 -1.07317 D38 0.87149 -0.00002 0.00000 -0.00176 -0.00176 0.86973 D39 -3.13194 -0.00006 0.00000 -0.00079 -0.00079 -3.13273 D40 -1.18830 0.00001 0.00000 -0.00153 -0.00153 -1.18983 D41 0.00757 -0.00016 0.00000 -0.00030 -0.00030 0.00727 D42 -2.15867 0.00004 0.00000 0.00091 0.00091 -2.15777 D43 2.09635 -0.00003 0.00000 0.00031 0.00031 2.09666 D44 -2.07928 -0.00017 0.00000 -0.00054 -0.00054 -2.07982 D45 2.03766 0.00002 0.00000 0.00066 0.00066 2.03832 D46 0.00950 -0.00005 0.00000 0.00006 0.00006 0.00957 D47 2.17451 -0.00020 0.00000 -0.00099 -0.00099 2.17351 D48 0.00826 0.00000 0.00000 0.00022 0.00022 0.00848 D49 -2.01990 -0.00007 0.00000 -0.00038 -0.00038 -2.02028 D50 0.74271 0.00000 0.00000 0.00214 0.00214 0.74485 D51 -1.45600 -0.00002 0.00000 0.00195 0.00195 -1.45406 D52 2.76684 -0.00001 0.00000 0.00187 0.00187 2.76870 D53 -0.73909 0.00008 0.00000 0.00150 0.00150 -0.73758 D54 1.45929 0.00005 0.00000 0.00137 0.00137 1.46065 D55 -2.76399 0.00007 0.00000 0.00173 0.00173 -2.76227 D56 1.85564 0.00005 0.00000 -0.00069 -0.00069 1.85494 D57 -1.78637 -0.00003 0.00000 -0.00152 -0.00152 -1.78789 D58 0.00101 0.00011 0.00000 0.00070 0.00070 0.00171 D59 2.64219 0.00003 0.00000 -0.00012 -0.00012 2.64207 D60 -2.63311 0.00005 0.00000 -0.00317 -0.00317 -2.63628 D61 0.00807 -0.00003 0.00000 -0.00399 -0.00399 0.00407 D62 1.19959 0.00012 0.00000 0.00274 0.00274 1.20234 D63 -0.38765 0.00005 0.00000 0.00247 0.00247 -0.38517 D64 -1.94345 0.00006 0.00000 0.00156 0.00156 -1.94189 D65 -3.13087 -0.00007 0.00000 -0.00004 -0.00004 -3.13091 D66 1.56507 -0.00015 0.00000 -0.00031 -0.00031 1.56476 D67 0.00927 -0.00013 0.00000 -0.00122 -0.00122 0.00805 D68 -0.46330 0.00005 0.00000 0.00407 0.00407 -0.45923 D69 -2.05054 -0.00002 0.00000 0.00380 0.00380 -2.04674 D70 2.67684 -0.00001 0.00000 0.00289 0.00289 2.67973 D71 3.12806 -0.00009 0.00000 -0.00126 -0.00126 3.12680 D72 -1.55741 -0.00011 0.00000 0.00004 0.00004 -1.55737 D73 -0.01097 -0.00006 0.00000 0.00003 0.00003 -0.01094 D74 0.45337 -0.00001 0.00000 -0.00057 -0.00057 0.45280 D75 2.05109 -0.00003 0.00000 0.00073 0.00074 2.05182 D76 -2.68566 0.00001 0.00000 0.00073 0.00073 -2.68494 D77 0.06730 -0.00003 0.00000 -0.00202 -0.00202 0.06528 D78 2.42178 -0.00008 0.00000 -0.00231 -0.00231 2.41946 D79 -1.83473 -0.00010 0.00000 -0.00213 -0.00213 -1.83686 D80 0.01676 -0.00002 0.00000 -0.00080 -0.00080 0.01597 D81 -3.12281 0.00000 0.00000 0.00022 0.00022 -3.12258 D82 1.61555 0.00013 0.00000 0.00158 0.00158 1.61713 D83 -0.07210 -0.00007 0.00000 -0.00354 -0.00354 -0.07564 D84 -2.42513 -0.00010 0.00000 -0.00380 -0.00380 -2.42893 D85 1.83071 -0.00015 0.00000 -0.00371 -0.00371 1.82700 D86 -0.01614 0.00009 0.00000 0.00124 0.00124 -0.01490 D87 3.12431 0.00004 0.00000 0.00031 0.00031 3.12461 D88 -1.62095 0.00009 0.00000 0.00040 0.00040 -1.62055 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.012225 0.001800 NO RMS Displacement 0.002464 0.001200 NO Predicted change in Energy=-5.183489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.435327 -0.676945 -0.766623 2 6 0 2.418030 0.719822 -0.768926 3 6 0 1.500653 -1.344889 0.023202 4 6 0 1.466859 1.366225 0.019425 5 6 0 1.058933 0.768273 1.321451 6 6 0 1.072591 -0.753733 1.321881 7 6 0 -0.174983 0.695194 -1.229859 8 6 0 -0.157229 -0.714607 -1.231557 9 6 0 -1.293970 -1.165163 -0.383451 10 6 0 -1.321612 1.114224 -0.378456 11 8 0 -1.797998 2.186891 -0.043612 12 8 0 -1.745846 -2.250304 -0.054872 13 1 0 3.057672 -1.226492 -1.487465 14 1 0 3.026100 1.282474 -1.491790 15 1 0 1.356662 -2.432747 -0.080491 16 1 0 1.295050 2.449801 -0.086781 17 1 0 1.778620 1.144042 2.101978 18 1 0 0.043217 1.144524 1.621285 19 1 0 0.061126 -1.148129 1.613386 20 1 0 1.791266 -1.116525 2.109346 21 1 0 0.182642 1.342713 -2.033919 22 1 0 0.219704 -1.351324 -2.035361 23 8 0 -1.965455 -0.034455 0.124314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396876 0.000000 3 C 1.394127 2.394177 0.000000 4 C 2.393814 1.394295 2.711328 0.000000 5 C 2.888454 2.493826 2.519131 1.489705 0.000000 6 C 2.494954 2.890164 1.489721 2.519139 1.522068 7 C 2.985141 2.633778 2.922304 2.169479 2.834973 8 C 2.634185 2.983886 2.172614 2.921041 3.193092 9 C 3.780586 4.180994 2.829767 3.767282 3.490132 10 C 4.180137 3.780601 3.764803 2.827965 2.945566 11 O 5.161913 4.522529 4.833118 3.367011 3.469572 12 O 4.523743 5.164241 3.371294 4.838003 4.344290 13 H 1.099512 2.171078 2.172658 3.394640 3.982970 14 H 2.171221 1.099481 3.394883 2.173020 3.471091 15 H 2.171897 3.396931 1.102234 3.801883 3.507223 16 H 3.396904 2.172380 3.801848 1.102241 2.205993 17 H 3.460654 2.971682 3.254743 2.117448 1.126221 18 H 3.839538 3.396060 3.297752 2.154499 1.123898 19 H 3.394597 3.836619 2.153981 3.292229 2.180239 20 H 2.979806 3.471232 2.118632 3.261450 2.170151 21 H 3.280190 2.642946 3.632094 2.421980 3.515164 22 H 2.640732 3.275079 2.424573 3.628031 4.057731 23 O 4.535795 4.536712 3.706934 3.708596 3.350288 6 7 8 9 10 6 C 0.000000 7 C 3.188606 0.000000 8 C 2.834437 1.409913 0.000000 9 C 2.945851 2.330122 1.488108 0.000000 10 C 3.480318 1.488366 2.329847 2.279560 0.000000 11 O 4.330372 2.503302 3.538647 3.406729 1.220524 12 O 3.475451 3.538949 2.503329 1.220527 3.406571 13 H 3.472243 3.769521 3.265441 4.489921 5.087924 14 H 3.984856 3.265032 3.766913 5.087469 4.491149 15 H 2.205999 3.667561 2.562973 2.953710 4.454541 16 H 3.506630 2.558568 3.665120 4.456344 2.952247 17 H 2.169926 3.888337 4.279549 4.577181 3.970500 18 H 2.180054 2.894570 3.411049 3.337917 2.421289 19 H 1.124092 3.396709 2.886057 2.413283 3.316269 20 H 1.126150 4.277705 3.888420 3.966748 4.566772 21 H 4.055674 1.092561 2.234247 3.345724 2.248454 22 H 3.515054 2.234467 1.092515 2.248260 3.346627 23 O 3.343837 2.360501 2.360227 1.409687 1.409530 11 12 13 14 15 11 O 0.000000 12 O 4.437515 0.000000 13 H 6.108472 5.116082 0.000000 14 H 5.117335 6.108741 2.509168 0.000000 15 H 5.594131 3.107974 2.515564 4.310645 0.000000 16 H 3.104502 5.598130 4.310903 2.516592 4.882942 17 H 4.299219 5.347471 4.487705 3.806643 4.211251 18 H 2.692301 4.187494 4.936900 4.313683 4.173494 19 H 4.162252 2.695000 4.312853 4.933661 2.489553 20 H 5.332036 4.298891 3.814829 4.499799 2.591661 21 H 2.932047 4.532710 3.894255 2.895304 4.410023 22 H 4.533999 2.931534 2.893067 3.886929 2.506725 23 O 2.233969 2.233902 5.408381 5.409410 4.102464 16 17 18 19 20 16 H 0.000000 17 H 2.594131 0.000000 18 H 2.487635 1.800747 0.000000 19 H 4.166322 2.905607 2.292737 0.000000 20 H 4.217569 2.260614 2.899349 1.800100 0.000000 21 H 2.500889 4.437596 3.663228 4.418359 5.079584 22 H 4.404757 5.076873 4.430741 3.657840 4.438867 23 O 4.104508 4.395236 2.768696 2.750388 4.384539 21 22 23 21 H 0.000000 22 H 2.694292 0.000000 23 O 3.341988 3.342643 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 -2.303669 0.706452 -0.661400 2 6 0 -2.307217 -0.690407 -0.667461 3 6 0 -1.367499 1.358226 0.140078 4 6 0 -1.374172 -1.353070 0.129009 5 6 0 -0.971107 -0.764761 1.436928 6 6 0 -0.962031 0.757273 1.441507 7 6 0 0.290591 -0.703364 -1.101068 8 6 0 0.293918 0.706544 -1.098976 9 6 0 1.428258 1.137776 -0.237711 10 6 0 1.421792 -1.141775 -0.238855 11 8 0 1.878545 -2.222340 0.097946 12 8 0 1.892806 2.215152 0.098653 13 1 0 -2.910101 1.267170 -1.387184 14 1 0 -2.915969 -1.241967 -1.398254 15 1 0 -1.206188 2.444080 0.040971 16 1 0 -1.217458 -2.438810 0.021557 17 1 0 -1.704516 -1.131793 2.208791 18 1 0 0.035658 -1.156969 1.746350 19 1 0 0.052083 1.135708 1.744729 20 1 0 -1.683468 1.128682 2.222402 21 1 0 -0.068171 -1.343314 -1.910662 22 1 0 -0.064967 1.350970 -1.904895 23 8 0 2.077387 -0.004204 0.273886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198413 0.8809278 0.6755198 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5588354575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\3 exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000161 -0.000613 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504181979839E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9989 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 0.000081196 -0.000153843 0.000106712 2 6 -0.000024311 0.000120872 0.000065246 3 6 0.000184175 0.000052574 0.000025884 4 6 0.000256847 0.000054909 0.000032103 5 6 0.000034815 -0.000047414 0.000016908 6 6 -0.000050506 -0.000060260 -0.000038337 7 6 -0.000272611 -0.000187576 -0.000041615 8 6 -0.000162602 0.000049791 -0.000092779 9 6 -0.000017700 0.000011429 -0.000053811 10 6 0.000047771 0.000046115 -0.000027341 11 8 -0.000030785 0.000017227 -0.000002929 12 8 0.000034613 -0.000012190 0.000016565 13 1 -0.000011910 0.000000253 -0.000010002 14 1 -0.000019032 -0.000003634 -0.000011038 15 1 -0.000038759 0.000005026 -0.000011782 16 1 0.000036698 0.000015093 0.000007899 17 1 -0.000051312 0.000030302 0.000035615 18 1 -0.000063970 -0.000017765 -0.000026440 19 1 0.000009913 0.000052326 0.000040079 20 1 0.000044391 -0.000004353 -0.000045475 21 1 0.000003207 0.000022832 -0.000011775 22 1 -0.000007543 -0.000003673 -0.000009245 23 8 0.000017415 0.000011959 0.000035557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272611 RMS 0.000072732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256069 RMS 0.000042448 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08420 0.00216 0.00436 0.00671 0.00721 Eigenvalues --- 0.01019 0.01131 0.01344 0.01543 0.01648 Eigenvalues --- 0.01662 0.01930 0.02109 0.02343 0.02501 Eigenvalues --- 0.02691 0.02861 0.02890 0.03084 0.03251 Eigenvalues --- 0.03828 0.04351 0.04849 0.05233 0.05669 Eigenvalues --- 0.05727 0.06344 0.07504 0.07693 0.09145 Eigenvalues --- 0.09917 0.10361 0.10800 0.11189 0.11846 Eigenvalues --- 0.12926 0.15197 0.15929 0.17620 0.23011 Eigenvalues --- 0.26065 0.28507 0.29127 0.29701 0.31488 Eigenvalues --- 0.32114 0.34278 0.34425 0.34831 0.35707 Eigenvalues --- 0.35978 0.36432 0.36908 0.38056 0.39272 Eigenvalues --- 0.41318 0.43709 0.51621 0.55773 0.61701 Eigenvalues --- 0.70638 1.17142 1.18193 Eigenvectors required to have negative eigenvalues: R9 D60 D69 D17 R11 1 0.53593 -0.20577 0.19945 -0.18637 0.17720 D18 D68 D70 D19 A52 1 -0.17353 0.17278 0.17015 -0.16261 0.15642 RFO step: Lambda0=1.442101200D-06 Lambda=-3.34770646D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133769 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63971 0.00010 0.00000 -0.00016 -0.00016 2.63955 R2 2.63452 -0.00008 0.00000 0.00026 0.00026 2.63477 R3 2.07778 0.00000 0.00000 -0.00002 -0.00002 2.07776 R4 2.63484 -0.00002 0.00000 0.00010 0.00010 2.63494 R5 2.07772 -0.00001 0.00000 0.00000 0.00000 2.07772 R6 2.81516 -0.00003 0.00000 0.00005 0.00005 2.81521 R7 2.08292 0.00000 0.00000 0.00003 0.00003 2.08295 R8 2.81514 0.00006 0.00000 0.00002 0.00002 2.81515 R9 4.09972 0.00026 0.00000 0.00105 0.00105 4.10078 R10 2.08293 0.00001 0.00000 0.00001 0.00001 2.08294 R11 4.57688 0.00012 0.00000 0.00007 0.00007 4.57695 R12 2.87629 0.00001 0.00000 0.00004 0.00004 2.87634 R13 2.12825 0.00000 0.00000 -0.00005 -0.00005 2.12820 R14 2.12386 0.00004 0.00000 0.00008 0.00008 2.12394 R15 2.12423 0.00004 0.00000 -0.00006 -0.00006 2.12416 R16 2.12812 0.00000 0.00000 0.00001 0.00001 2.12812 R17 2.66435 -0.00006 0.00000 0.00024 0.00024 2.66459 R18 2.81260 -0.00001 0.00000 -0.00013 -0.00013 2.81247 R19 2.06464 -0.00001 0.00000 0.00001 0.00001 2.06465 R20 2.81212 -0.00007 0.00000 0.00011 0.00011 2.81223 R21 2.06455 0.00001 0.00000 0.00007 0.00007 2.06462 R22 2.30646 0.00000 0.00000 0.00001 0.00001 2.30647 R23 4.56044 0.00007 0.00000 0.00228 0.00228 4.56273 R24 2.66392 0.00001 0.00000 -0.00008 -0.00009 2.66384 R25 2.30646 0.00003 0.00000 0.00001 0.00001 2.30646 R26 4.57557 -0.00004 0.00000 -0.00624 -0.00624 4.56933 R27 2.66363 0.00001 0.00000 0.00007 0.00007 2.66370 A1 2.06202 -0.00005 0.00000 -0.00023 -0.00023 2.06179 A2 2.10099 0.00002 0.00000 0.00016 0.00016 2.10114 A3 2.10765 0.00002 0.00000 0.00004 0.00004 2.10769 A4 2.06132 0.00004 0.00000 0.00013 0.00013 2.06144 A5 2.10127 -0.00002 0.00000 0.00000 0.00000 2.10127 A6 2.10804 -0.00002 0.00000 -0.00013 -0.00013 2.10792 A7 2.09025 0.00002 0.00000 -0.00054 -0.00055 2.08971 A8 2.10267 0.00001 0.00000 0.00004 0.00004 2.10271 A9 2.02208 -0.00002 0.00000 -0.00002 -0.00002 2.02206 A10 2.08851 -0.00004 0.00000 0.00033 0.00033 2.08884 A11 1.61810 0.00012 0.00000 0.00072 0.00072 1.61883 A12 2.10320 -0.00001 0.00000 -0.00027 -0.00027 2.10294 A13 1.44836 0.00010 0.00000 0.00068 0.00068 1.44903 A14 1.74357 -0.00006 0.00000 -0.00161 -0.00161 1.74196 A15 2.02208 0.00004 0.00000 0.00003 0.00003 2.02212 A16 2.20421 -0.00007 0.00000 -0.00163 -0.00163 2.20257 A17 1.70179 -0.00003 0.00000 0.00060 0.00060 1.70239 A18 1.41538 -0.00001 0.00000 0.00052 0.00052 1.41590 A19 1.98140 -0.00002 0.00000 -0.00007 -0.00007 1.98133 A20 1.87216 0.00003 0.00000 0.00050 0.00050 1.87266 A21 1.92439 -0.00001 0.00000 -0.00024 -0.00024 1.92414 A22 1.90468 0.00000 0.00000 0.00021 0.00021 1.90489 A23 1.92069 0.00004 0.00000 -0.00005 -0.00004 1.92064 A24 1.85556 -0.00003 0.00000 -0.00035 -0.00035 1.85521 A25 1.98137 0.00003 0.00000 -0.00004 -0.00004 1.98134 A26 1.92346 0.00008 0.00000 0.00041 0.00041 1.92387 A27 1.87378 -0.00008 0.00000 -0.00043 -0.00043 1.87335 A28 1.92074 -0.00008 0.00000 -0.00031 -0.00031 1.92043 A29 1.90505 0.00002 0.00000 0.00007 0.00007 1.90512 A30 1.85445 0.00003 0.00000 0.00031 0.00031 1.85476 A31 1.87595 0.00007 0.00000 -0.00016 -0.00016 1.87579 A32 1.73812 -0.00001 0.00000 0.00093 0.00093 1.73905 A33 1.86701 0.00000 0.00000 0.00004 0.00004 1.86706 A34 2.19889 -0.00002 0.00000 -0.00003 -0.00003 2.19886 A35 2.10169 0.00003 0.00000 -0.00011 -0.00011 2.10158 A36 1.86758 0.00003 0.00000 -0.00011 -0.00011 1.86747 A37 2.19936 0.00000 0.00000 -0.00032 -0.00032 2.19904 A38 2.10181 0.00000 0.00000 -0.00015 -0.00015 2.10166 A39 2.35382 -0.00001 0.00000 -0.00013 -0.00013 2.35369 A40 1.61131 -0.00001 0.00000 0.00018 0.00018 1.61149 A41 1.90318 -0.00001 0.00000 0.00002 0.00002 1.90320 A42 1.56221 0.00001 0.00000 -0.00143 -0.00143 1.56078 A43 2.02618 0.00002 0.00000 0.00011 0.00011 2.02629 A44 1.53456 0.00000 0.00000 0.00109 0.00109 1.53565 A45 2.35331 0.00003 0.00000 0.00010 0.00010 2.35341 A46 1.61252 0.00001 0.00000 -0.00083 -0.00083 1.61169 A47 1.90340 -0.00002 0.00000 -0.00001 -0.00001 1.90339 A48 1.55323 -0.00001 0.00000 0.00189 0.00189 1.55512 A49 2.02647 -0.00001 0.00000 -0.00009 -0.00009 2.02638 A50 1.54387 -0.00002 0.00000 -0.00128 -0.00128 1.54259 A51 1.85970 0.00007 0.00000 0.00290 0.00290 1.86259 A52 1.86832 0.00010 0.00000 -0.00165 -0.00165 1.86667 A53 1.88347 0.00000 0.00000 0.00005 0.00005 1.88351 D1 0.00032 0.00005 0.00000 -0.00006 -0.00006 0.00025 D2 -2.97298 0.00003 0.00000 -0.00003 -0.00003 -2.97301 D3 2.97383 0.00000 0.00000 -0.00031 -0.00031 2.97352 D4 0.00053 -0.00002 0.00000 -0.00027 -0.00027 0.00026 D5 -0.59693 -0.00004 0.00000 -0.00127 -0.00126 -0.59819 D6 2.94889 -0.00005 0.00000 0.00023 0.00023 2.94912 D7 2.71341 0.00001 0.00000 -0.00103 -0.00103 2.71238 D8 -0.02396 0.00000 0.00000 0.00046 0.00046 -0.02350 D9 0.60016 -0.00002 0.00000 -0.00041 -0.00041 0.59975 D10 -1.19761 -0.00001 0.00000 0.00097 0.00097 -1.19664 D11 -2.94905 -0.00005 0.00000 -0.00013 -0.00013 -2.94918 D12 -1.63457 0.00001 0.00000 0.00101 0.00101 -1.63356 D13 -2.71041 -0.00001 0.00000 -0.00043 -0.00043 -2.71084 D14 1.77501 0.00000 0.00000 0.00095 0.00095 1.77596 D15 0.02357 -0.00004 0.00000 -0.00015 -0.00015 0.02342 D16 1.33805 0.00002 0.00000 0.00098 0.00098 1.33904 D17 0.56704 -0.00001 0.00000 0.00318 0.00318 0.57022 D18 2.73060 -0.00003 0.00000 0.00307 0.00307 2.73367 D19 -1.54006 0.00000 0.00000 0.00341 0.00341 -1.53665 D20 -2.96076 0.00001 0.00000 0.00178 0.00178 -2.95899 D21 -0.79720 -0.00001 0.00000 0.00166 0.00166 -0.79554 D22 1.21532 0.00002 0.00000 0.00200 0.00200 1.21733 D23 -0.57848 -0.00003 0.00000 0.00237 0.00237 -0.57611 D24 1.52704 -0.00002 0.00000 0.00294 0.00294 1.52998 D25 -2.74272 -0.00005 0.00000 0.00267 0.00267 -2.74004 D26 1.14757 0.00007 0.00000 0.00234 0.00234 1.14991 D27 -3.03009 0.00007 0.00000 0.00291 0.00291 -3.02718 D28 -1.01666 0.00005 0.00000 0.00265 0.00264 -1.01402 D29 2.95242 0.00001 0.00000 0.00217 0.00217 2.95459 D30 -1.22524 0.00001 0.00000 0.00274 0.00274 -1.22250 D31 0.78818 -0.00001 0.00000 0.00247 0.00247 0.79066 D32 1.23865 0.00003 0.00000 0.00240 0.00240 1.24105 D33 -2.93901 0.00004 0.00000 0.00297 0.00297 -2.93604 D34 -0.92558 0.00001 0.00000 0.00270 0.00270 -0.92288 D35 1.03420 -0.00001 0.00000 -0.00031 -0.00031 1.03390 D36 2.97711 0.00001 0.00000 0.00007 0.00007 2.97718 D37 -1.07317 0.00001 0.00000 -0.00056 -0.00056 -1.07373 D38 0.86973 0.00003 0.00000 -0.00019 -0.00019 0.86955 D39 -3.13273 0.00000 0.00000 -0.00036 -0.00036 -3.13310 D40 -1.18983 0.00001 0.00000 0.00001 0.00001 -1.18982 D41 0.00727 0.00006 0.00000 -0.00351 -0.00351 0.00377 D42 -2.15777 0.00000 0.00000 -0.00378 -0.00378 -2.16155 D43 2.09666 0.00000 0.00000 -0.00402 -0.00402 2.09264 D44 -2.07982 0.00004 0.00000 -0.00424 -0.00424 -2.08406 D45 2.03832 -0.00003 0.00000 -0.00451 -0.00451 2.03381 D46 0.00957 -0.00003 0.00000 -0.00476 -0.00476 0.00481 D47 2.17351 0.00006 0.00000 -0.00391 -0.00391 2.16960 D48 0.00848 -0.00001 0.00000 -0.00419 -0.00419 0.00429 D49 -2.02028 -0.00001 0.00000 -0.00443 -0.00443 -2.02471 D50 0.74485 0.00000 0.00000 -0.00085 -0.00085 0.74400 D51 -1.45406 0.00001 0.00000 -0.00055 -0.00055 -1.45461 D52 2.76870 0.00001 0.00000 -0.00058 -0.00058 2.76812 D53 -0.73758 -0.00007 0.00000 -0.00080 -0.00079 -0.73838 D54 1.46065 -0.00003 0.00000 -0.00077 -0.00077 1.45988 D55 -2.76227 -0.00003 0.00000 -0.00067 -0.00067 -2.76293 D56 1.85494 -0.00004 0.00000 -0.00006 -0.00006 1.85488 D57 -1.78789 0.00001 0.00000 -0.00126 -0.00126 -1.78915 D58 0.00171 -0.00005 0.00000 -0.00106 -0.00106 0.00065 D59 2.64207 0.00000 0.00000 -0.00226 -0.00226 2.63981 D60 -2.63628 -0.00007 0.00000 -0.00084 -0.00084 -2.63712 D61 0.00407 -0.00002 0.00000 -0.00204 -0.00204 0.00204 D62 1.20234 -0.00004 0.00000 0.00114 0.00114 1.20348 D63 -0.38517 -0.00004 0.00000 -0.00071 -0.00071 -0.38588 D64 -1.94189 -0.00002 0.00000 0.00093 0.00093 -1.94096 D65 -3.13091 0.00003 0.00000 0.00134 0.00134 -3.12957 D66 1.56476 0.00003 0.00000 -0.00050 -0.00050 1.56426 D67 0.00805 0.00005 0.00000 0.00114 0.00114 0.00918 D68 -0.45923 0.00003 0.00000 0.00116 0.00116 -0.45807 D69 -2.04674 0.00003 0.00000 -0.00069 -0.00069 -2.04743 D70 2.67973 0.00005 0.00000 0.00095 0.00095 2.68068 D71 3.12680 0.00005 0.00000 0.00129 0.00129 3.12808 D72 -1.55737 0.00004 0.00000 -0.00056 -0.00056 -1.55793 D73 -0.01094 0.00004 0.00000 0.00066 0.00066 -0.01028 D74 0.45280 0.00000 0.00000 0.00246 0.00246 0.45527 D75 2.05182 0.00000 0.00000 0.00062 0.00062 2.05244 D76 -2.68494 0.00000 0.00000 0.00183 0.00183 -2.68310 D77 0.06528 -0.00001 0.00000 0.00105 0.00105 0.06632 D78 2.41946 -0.00002 0.00000 0.00085 0.00085 2.42031 D79 -1.83686 0.00000 0.00000 0.00100 0.00100 -1.83586 D80 0.01597 -0.00001 0.00000 0.00006 0.00006 0.01602 D81 -3.12258 -0.00001 0.00000 -0.00044 -0.00044 -3.12302 D82 1.61713 -0.00002 0.00000 0.00062 0.00062 1.61775 D83 -0.07564 0.00006 0.00000 0.00123 0.00123 -0.07441 D84 -2.42893 0.00002 0.00000 0.00107 0.00107 -2.42786 D85 1.82700 0.00003 0.00000 0.00119 0.00119 1.82819 D86 -0.01490 -0.00003 0.00000 -0.00072 -0.00072 -0.01562 D87 3.12461 -0.00001 0.00000 -0.00089 -0.00089 3.12373 D88 -1.62055 -0.00003 0.00000 0.00060 0.00060 -1.61995 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006982 0.001800 NO RMS Displacement 0.001338 0.001200 NO Predicted change in Energy=-9.528383D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.435850 -0.677160 -0.766832 2 6 0 2.419195 0.719530 -0.768425 3 6 0 1.500147 -1.344862 0.022218 4 6 0 1.467783 1.366140 0.019560 5 6 0 1.057898 0.767951 1.320873 6 6 0 1.073314 -0.754061 1.321493 7 6 0 -0.175172 0.695413 -1.229394 8 6 0 -0.157565 -0.714517 -1.231065 9 6 0 -1.294021 -1.164800 -0.382329 10 6 0 -1.322176 1.114617 -0.378704 11 8 0 -1.799389 2.187287 -0.045039 12 8 0 -1.745160 -2.249913 -0.052628 13 1 0 3.058174 -1.226765 -1.487630 14 1 0 3.028011 1.282275 -1.490588 15 1 0 1.355647 -2.432638 -0.081782 16 1 0 1.296938 2.449894 -0.086421 17 1 0 1.774925 1.144848 2.103267 18 1 0 0.040968 1.143026 1.618214 19 1 0 0.062733 -1.149248 1.614856 20 1 0 1.793968 -1.115988 2.107555 21 1 0 0.182814 1.342855 -2.033360 22 1 0 0.218044 -1.351042 -2.035692 23 8 0 -1.965568 -0.033971 0.124959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396790 0.000000 3 C 1.394262 2.394051 0.000000 4 C 2.393876 1.394349 2.711197 0.000000 5 C 2.888877 2.494121 2.519141 1.489716 0.000000 6 C 2.494698 2.889745 1.489748 2.519105 1.522091 7 C 2.985860 2.635112 2.921635 2.170037 2.833652 8 C 2.634902 2.984999 2.171649 2.921464 3.191778 9 C 3.781213 4.181835 2.829037 3.767590 3.488259 10 C 4.181372 3.782306 3.765008 2.829443 2.945079 11 O 5.163651 4.524827 4.833998 3.369402 3.470493 12 O 4.523769 5.164476 3.369975 4.837773 4.341790 13 H 1.099501 2.171086 2.172795 3.394720 3.983427 14 H 2.171143 1.099481 3.394820 2.172991 3.471338 15 H 2.172057 3.396877 1.102248 3.801783 3.507117 16 H 3.396844 2.172269 3.801746 1.102244 2.206025 17 H 3.463235 2.973649 3.256520 2.117815 1.126196 18 H 3.838877 3.395785 3.296360 2.154362 1.123939 19 H 3.395142 3.837353 2.154279 3.293375 2.180008 20 H 2.977697 3.468615 2.118335 3.259920 2.170229 21 H 3.280354 2.643860 3.631059 2.422017 3.513854 22 H 2.642497 3.276935 2.424628 3.628909 4.057341 23 O 4.536679 4.537846 3.706773 3.709355 3.348826 6 7 8 9 10 6 C 0.000000 7 C 3.188529 0.000000 8 C 2.834110 1.410041 0.000000 9 C 2.945504 2.330179 1.488167 0.000000 10 C 3.481523 1.488295 2.329929 2.279594 0.000000 11 O 4.332593 2.503291 3.538744 3.406707 1.220527 12 O 3.474129 3.539009 2.503320 1.220532 3.406655 13 H 3.471929 3.770409 3.266374 4.490782 5.089131 14 H 3.984383 3.266958 3.768610 5.088848 4.493164 15 H 2.206017 3.666759 2.561757 2.952708 4.454427 16 H 3.506788 2.559629 3.665963 4.457202 2.954345 17 H 2.170088 3.887351 4.278962 4.575051 3.969021 18 H 2.180073 2.890665 3.407091 3.333231 2.417985 19 H 1.124059 3.398402 2.887350 2.414492 3.319238 20 H 1.126155 4.277138 3.887935 3.967061 4.568089 21 H 4.055255 1.092565 2.234349 3.345935 2.248328 22 H 3.515475 2.234438 1.092552 2.248251 3.346246 23 O 3.344402 2.360464 2.360257 1.409642 1.409569 11 12 13 14 15 11 O 0.000000 12 O 4.437537 0.000000 13 H 6.110053 5.116451 0.000000 14 H 5.119810 6.109602 2.509224 0.000000 15 H 5.594579 3.106323 2.515776 4.310697 0.000000 16 H 3.107719 5.598543 4.310820 2.516274 4.882887 17 H 4.298560 5.344462 4.490636 3.808530 4.212912 18 H 2.691432 4.182582 4.936163 4.313521 4.171778 19 H 4.165960 2.694520 4.313247 4.934467 2.489437 20 H 5.334557 4.298557 3.812590 4.496794 2.592081 21 H 2.931829 4.533030 3.894671 2.897139 4.408916 22 H 4.533487 2.931669 2.895195 3.889397 2.506343 23 O 2.233944 2.233945 5.409360 5.410945 4.102050 16 17 18 19 20 16 H 0.000000 17 H 2.593520 0.000000 18 H 2.488201 1.800524 0.000000 19 H 4.167905 2.903967 2.292380 0.000000 20 H 4.216169 2.260920 2.900966 1.800287 0.000000 21 H 2.501476 4.436858 3.659788 4.419783 5.078277 22 H 4.405767 5.077826 4.427500 3.659419 4.439063 23 O 4.105876 4.392562 2.764294 2.752751 4.385835 21 22 23 21 H 0.000000 22 H 2.694128 0.000000 23 O 3.342086 3.342341 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 -2.305037 0.704208 -0.661581 2 6 0 -2.307988 -0.692572 -0.665884 3 6 0 -1.368177 1.357166 0.138359 4 6 0 -1.373872 -1.354013 0.130441 5 6 0 -0.968973 -0.764147 1.437103 6 6 0 -0.963013 0.757928 1.440704 7 6 0 0.291047 -0.704070 -1.100282 8 6 0 0.293265 0.705969 -1.099226 9 6 0 1.427182 1.138592 -0.238001 10 6 0 1.423277 -1.140999 -0.238789 11 8 0 1.881933 -2.220914 0.097520 12 8 0 1.890119 2.216615 0.098528 13 1 0 -2.912165 1.263895 -1.387563 14 1 0 -2.917221 -1.245311 -1.395387 15 1 0 -1.207354 2.442999 0.038083 16 1 0 -1.217192 -2.439858 0.023976 17 1 0 -1.699199 -1.132419 2.211354 18 1 0 0.039489 -1.154059 1.744040 19 1 0 0.049962 1.138296 1.745187 20 1 0 -1.686524 1.128448 2.220109 21 1 0 -0.067747 -1.344868 -1.909197 22 1 0 -0.065106 1.349257 -1.906333 23 8 0 2.077548 -0.002544 0.273786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200590 0.8807613 0.6753559 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5519166402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\3 exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000267 -0.000101 -0.000442 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504194290542E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9989 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 -0.000003043 -0.000126127 0.000060241 2 6 -0.000056046 0.000112504 0.000048875 3 6 0.000100839 0.000025498 0.000000520 4 6 0.000148502 0.000005911 0.000016361 5 6 0.000046203 -0.000026408 0.000022839 6 6 -0.000027614 -0.000012360 -0.000020745 7 6 -0.000148346 -0.000149116 -0.000068332 8 6 -0.000065979 0.000073021 -0.000037669 9 6 0.000015949 0.000008237 -0.000032553 10 6 0.000052728 0.000037018 -0.000012175 11 8 -0.000019380 0.000013932 0.000000033 12 8 0.000014690 0.000001584 0.000002062 13 1 -0.000003653 -0.000000736 -0.000004002 14 1 -0.000008846 0.000001494 -0.000006180 15 1 -0.000024826 0.000008253 -0.000010306 16 1 0.000012960 0.000003862 0.000003164 17 1 -0.000020229 0.000012986 0.000014964 18 1 -0.000043499 -0.000019780 0.000004052 19 1 0.000011247 0.000019426 0.000019115 20 1 0.000021712 0.000001138 -0.000019836 21 1 -0.000009043 0.000009040 -0.000020546 22 1 0.000014612 -0.000002088 0.000017268 23 8 -0.000008938 0.000002709 0.000022848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149116 RMS 0.000046590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105878 RMS 0.000019421 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07666 0.00145 0.00360 0.00703 0.00839 Eigenvalues --- 0.01020 0.01135 0.01325 0.01501 0.01651 Eigenvalues --- 0.01664 0.01929 0.02095 0.02308 0.02489 Eigenvalues --- 0.02684 0.02859 0.02884 0.03085 0.03246 Eigenvalues --- 0.03828 0.04350 0.04858 0.05292 0.05683 Eigenvalues --- 0.05727 0.06346 0.07560 0.07712 0.09155 Eigenvalues --- 0.09959 0.10369 0.10797 0.11188 0.11848 Eigenvalues --- 0.12902 0.15191 0.15933 0.17628 0.23021 Eigenvalues --- 0.26073 0.28513 0.29123 0.29702 0.31481 Eigenvalues --- 0.32113 0.34280 0.34418 0.34831 0.35708 Eigenvalues --- 0.35979 0.36432 0.36906 0.38053 0.39282 Eigenvalues --- 0.41334 0.43731 0.51617 0.55784 0.61701 Eigenvalues --- 0.70646 1.17142 1.18194 Eigenvectors required to have negative eigenvalues: R9 D60 R11 D17 D69 1 0.52381 -0.20726 0.18926 -0.18816 0.18184 D68 D18 D70 D19 D7 1 0.17994 -0.17941 0.17026 -0.16887 0.16605 RFO step: Lambda0=3.449950006D-07 Lambda=-1.15478365D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197928 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63955 0.00009 0.00000 0.00001 0.00001 2.63956 R2 2.63477 -0.00007 0.00000 0.00013 0.00013 2.63490 R3 2.07776 0.00000 0.00000 -0.00002 -0.00002 2.07774 R4 2.63494 -0.00006 0.00000 -0.00002 -0.00002 2.63492 R5 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R6 2.81521 -0.00002 0.00000 0.00005 0.00005 2.81527 R7 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R8 2.81515 0.00003 0.00000 0.00002 0.00002 2.81517 R9 4.10078 0.00011 0.00000 0.00070 0.00070 4.10148 R10 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R11 4.57695 0.00007 0.00000 0.00207 0.00207 4.57902 R12 2.87634 -0.00001 0.00000 -0.00002 -0.00002 2.87631 R13 2.12820 0.00000 0.00000 -0.00004 -0.00004 2.12816 R14 2.12394 0.00003 0.00000 0.00011 0.00011 2.12405 R15 2.12416 0.00000 0.00000 -0.00002 -0.00002 2.12414 R16 2.12812 0.00000 0.00000 0.00002 0.00002 2.12815 R17 2.66459 -0.00007 0.00000 0.00001 0.00001 2.66460 R18 2.81247 -0.00001 0.00000 -0.00011 -0.00011 2.81236 R19 2.06465 -0.00001 0.00000 0.00001 0.00001 2.06466 R20 2.81223 -0.00004 0.00000 -0.00002 -0.00002 2.81220 R21 2.06462 -0.00001 0.00000 0.00004 0.00004 2.06466 R22 2.30647 -0.00001 0.00000 0.00000 0.00000 2.30647 R23 4.56273 0.00003 0.00000 0.00226 0.00226 4.56499 R24 2.66384 0.00001 0.00000 0.00000 0.00000 2.66383 R25 2.30646 0.00002 0.00000 0.00001 0.00001 2.30647 R26 4.56933 0.00000 0.00000 -0.00315 -0.00315 4.56618 R27 2.66370 0.00000 0.00000 0.00011 0.00011 2.66381 A1 2.06179 -0.00002 0.00000 -0.00019 -0.00019 2.06160 A2 2.10114 0.00001 0.00000 0.00008 0.00008 2.10123 A3 2.10769 0.00001 0.00000 0.00010 0.00010 2.10779 A4 2.06144 0.00002 0.00000 0.00010 0.00010 2.06154 A5 2.10127 0.00000 0.00000 -0.00002 -0.00002 2.10125 A6 2.10792 -0.00001 0.00000 -0.00009 -0.00009 2.10782 A7 2.08971 0.00001 0.00000 -0.00050 -0.00050 2.08921 A8 2.10271 0.00000 0.00000 0.00011 0.00011 2.10282 A9 2.02206 -0.00001 0.00000 -0.00001 -0.00001 2.02205 A10 2.08884 -0.00001 0.00000 0.00032 0.00032 2.08916 A11 1.61883 0.00003 0.00000 -0.00038 -0.00038 1.61845 A12 2.10294 0.00000 0.00000 -0.00018 -0.00018 2.10276 A13 1.44903 0.00003 0.00000 -0.00113 -0.00113 1.44790 A14 1.74196 -0.00001 0.00000 -0.00027 -0.00027 1.74169 A15 2.02212 0.00001 0.00000 0.00007 0.00007 2.02219 A16 2.20257 -0.00002 0.00000 -0.00032 -0.00032 2.20225 A17 1.70239 -0.00001 0.00000 0.00011 0.00011 1.70250 A18 1.41590 0.00000 0.00000 0.00089 0.00089 1.41679 A19 1.98133 -0.00001 0.00000 -0.00001 -0.00001 1.98131 A20 1.87266 0.00001 0.00000 0.00031 0.00031 1.87297 A21 1.92414 -0.00001 0.00000 -0.00001 -0.00001 1.92413 A22 1.90489 0.00000 0.00000 0.00020 0.00020 1.90509 A23 1.92064 0.00001 0.00000 -0.00030 -0.00029 1.92035 A24 1.85521 -0.00001 0.00000 -0.00018 -0.00018 1.85502 A25 1.98134 0.00002 0.00000 -0.00004 -0.00004 1.98130 A26 1.92387 0.00002 0.00000 0.00030 0.00030 1.92416 A27 1.87335 -0.00003 0.00000 -0.00034 -0.00034 1.87301 A28 1.92043 -0.00003 0.00000 -0.00011 -0.00011 1.92032 A29 1.90512 0.00000 0.00000 -0.00002 -0.00002 1.90510 A30 1.85476 0.00001 0.00000 0.00023 0.00023 1.85499 A31 1.87579 0.00001 0.00000 -0.00063 -0.00063 1.87516 A32 1.73905 -0.00002 0.00000 -0.00065 -0.00065 1.73840 A33 1.86706 0.00002 0.00000 0.00016 0.00016 1.86721 A34 2.19886 -0.00001 0.00000 0.00000 0.00000 2.19886 A35 2.10158 0.00000 0.00000 0.00003 0.00003 2.10161 A36 1.86747 0.00001 0.00000 -0.00013 -0.00013 1.86734 A37 2.19904 0.00000 0.00000 -0.00017 -0.00017 2.19887 A38 2.10166 0.00000 0.00000 -0.00012 -0.00012 2.10155 A39 2.35369 0.00000 0.00000 -0.00014 -0.00014 2.35355 A40 1.61149 0.00000 0.00000 0.00031 0.00031 1.61180 A41 1.90320 0.00000 0.00000 0.00008 0.00008 1.90328 A42 1.56078 -0.00001 0.00000 -0.00287 -0.00287 1.55791 A43 2.02629 0.00000 0.00000 0.00006 0.00006 2.02635 A44 1.53565 0.00000 0.00000 0.00313 0.00313 1.53878 A45 2.35341 0.00002 0.00000 0.00013 0.00013 2.35354 A46 1.61169 0.00002 0.00000 -0.00014 -0.00014 1.61155 A47 1.90339 -0.00001 0.00000 -0.00009 -0.00009 1.90330 A48 1.55512 0.00000 0.00000 0.00304 0.00304 1.55816 A49 2.02638 -0.00001 0.00000 -0.00004 -0.00004 2.02634 A50 1.54259 -0.00001 0.00000 -0.00372 -0.00372 1.53888 A51 1.86259 0.00002 0.00000 0.00184 0.00184 1.86443 A52 1.86667 0.00003 0.00000 -0.00200 -0.00200 1.86467 A53 1.88351 -0.00001 0.00000 -0.00002 -0.00002 1.88349 D1 0.00025 0.00001 0.00000 -0.00027 -0.00027 -0.00002 D2 -2.97301 0.00001 0.00000 -0.00021 -0.00021 -2.97322 D3 2.97352 0.00000 0.00000 -0.00032 -0.00032 2.97321 D4 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D5 -0.59819 -0.00001 0.00000 -0.00097 -0.00097 -0.59916 D6 2.94912 -0.00002 0.00000 0.00014 0.00014 2.94926 D7 2.71238 0.00001 0.00000 -0.00092 -0.00092 2.71146 D8 -0.02350 0.00000 0.00000 0.00019 0.00019 -0.02330 D9 0.59975 -0.00001 0.00000 -0.00038 -0.00038 0.59937 D10 -1.19664 -0.00001 0.00000 0.00011 0.00011 -1.19653 D11 -2.94918 -0.00002 0.00000 0.00024 0.00024 -2.94894 D12 -1.63356 0.00000 0.00000 0.00063 0.00063 -1.63293 D13 -2.71084 0.00000 0.00000 -0.00043 -0.00043 -2.71127 D14 1.77596 0.00000 0.00000 0.00006 0.00006 1.77602 D15 0.02342 -0.00001 0.00000 0.00019 0.00019 0.02360 D16 1.33904 0.00001 0.00000 0.00058 0.00058 1.33961 D17 0.57022 0.00000 0.00000 0.00297 0.00297 0.57319 D18 2.73367 -0.00001 0.00000 0.00302 0.00302 2.73669 D19 -1.53665 0.00000 0.00000 0.00326 0.00326 -1.53339 D20 -2.95899 0.00001 0.00000 0.00194 0.00194 -2.95705 D21 -0.79554 0.00000 0.00000 0.00199 0.00199 -0.79355 D22 1.21733 0.00001 0.00000 0.00222 0.00222 1.21955 D23 -0.57611 -0.00001 0.00000 0.00239 0.00239 -0.57372 D24 1.52998 0.00000 0.00000 0.00285 0.00285 1.53283 D25 -2.74004 -0.00001 0.00000 0.00280 0.00280 -2.73725 D26 1.14991 0.00002 0.00000 0.00187 0.00187 1.15178 D27 -3.02718 0.00002 0.00000 0.00232 0.00232 -3.02486 D28 -1.01402 0.00002 0.00000 0.00227 0.00227 -1.01175 D29 2.95459 0.00000 0.00000 0.00187 0.00187 2.95646 D30 -1.22250 0.00001 0.00000 0.00232 0.00232 -1.22018 D31 0.79066 0.00000 0.00000 0.00227 0.00227 0.79293 D32 1.24105 0.00001 0.00000 0.00077 0.00077 1.24182 D33 -2.93604 0.00001 0.00000 0.00123 0.00123 -2.93481 D34 -0.92288 0.00000 0.00000 0.00118 0.00118 -0.92171 D35 1.03390 -0.00001 0.00000 0.00222 0.00222 1.03612 D36 2.97718 0.00001 0.00000 0.00194 0.00194 2.97911 D37 -1.07373 0.00000 0.00000 0.00203 0.00203 -1.07171 D38 0.86955 0.00002 0.00000 0.00174 0.00174 0.87129 D39 -3.13310 -0.00001 0.00000 0.00199 0.00199 -3.13111 D40 -1.18982 0.00001 0.00000 0.00170 0.00170 -1.18811 D41 0.00377 0.00002 0.00000 -0.00345 -0.00345 0.00032 D42 -2.16155 0.00000 0.00000 -0.00373 -0.00372 -2.16527 D43 2.09264 0.00000 0.00000 -0.00393 -0.00392 2.08871 D44 -2.08406 0.00001 0.00000 -0.00398 -0.00398 -2.08804 D45 2.03381 -0.00001 0.00000 -0.00425 -0.00425 2.02956 D46 0.00481 -0.00001 0.00000 -0.00445 -0.00445 0.00036 D47 2.16960 0.00001 0.00000 -0.00370 -0.00370 2.16590 D48 0.00429 -0.00001 0.00000 -0.00398 -0.00398 0.00031 D49 -2.02471 -0.00001 0.00000 -0.00418 -0.00418 -2.02889 D50 0.74400 -0.00001 0.00000 -0.00297 -0.00297 0.74102 D51 -1.45461 0.00000 0.00000 -0.00274 -0.00274 -1.45734 D52 2.76812 0.00000 0.00000 -0.00271 -0.00272 2.76541 D53 -0.73838 -0.00003 0.00000 -0.00241 -0.00241 -0.74079 D54 1.45988 -0.00001 0.00000 -0.00233 -0.00233 1.45756 D55 -2.76293 -0.00001 0.00000 -0.00228 -0.00228 -2.76522 D56 1.85488 -0.00001 0.00000 -0.00174 -0.00174 1.85314 D57 -1.78915 0.00001 0.00000 -0.00260 -0.00260 -1.79175 D58 0.00065 -0.00001 0.00000 -0.00082 -0.00082 -0.00016 D59 2.63981 0.00001 0.00000 -0.00168 -0.00168 2.63813 D60 -2.63712 -0.00003 0.00000 -0.00121 -0.00121 -2.63833 D61 0.00204 -0.00001 0.00000 -0.00208 -0.00208 -0.00004 D62 1.20348 -0.00001 0.00000 0.00192 0.00192 1.20540 D63 -0.38588 -0.00002 0.00000 -0.00224 -0.00224 -0.38813 D64 -1.94096 -0.00001 0.00000 0.00174 0.00175 -1.93921 D65 -3.12957 0.00001 0.00000 0.00102 0.00102 -3.12854 D66 1.56426 -0.00001 0.00000 -0.00314 -0.00314 1.56112 D67 0.00918 0.00001 0.00000 0.00085 0.00085 0.01003 D68 -0.45807 0.00002 0.00000 0.00138 0.00138 -0.45669 D69 -2.04743 0.00001 0.00000 -0.00278 -0.00278 -2.05021 D70 2.68068 0.00002 0.00000 0.00121 0.00121 2.68189 D71 3.12808 0.00001 0.00000 0.00085 0.00085 3.12894 D72 -1.55793 0.00001 0.00000 -0.00290 -0.00290 -1.56082 D73 -0.01028 0.00001 0.00000 0.00053 0.00053 -0.00976 D74 0.45527 -0.00001 0.00000 0.00168 0.00168 0.45694 D75 2.05244 -0.00001 0.00000 -0.00207 -0.00207 2.05037 D76 -2.68310 -0.00001 0.00000 0.00135 0.00135 -2.68175 D77 0.06632 -0.00001 0.00000 0.00353 0.00353 0.06986 D78 2.42031 -0.00001 0.00000 0.00327 0.00327 2.42358 D79 -1.83586 -0.00001 0.00000 0.00336 0.00336 -1.83250 D80 0.01602 -0.00001 0.00000 0.00001 0.00001 0.01603 D81 -3.12302 -0.00001 0.00000 -0.00025 -0.00025 -3.12327 D82 1.61775 0.00000 0.00000 0.00142 0.00141 1.61917 D83 -0.07441 0.00003 0.00000 0.00406 0.00406 -0.07035 D84 -2.42786 0.00001 0.00000 0.00380 0.00380 -2.42407 D85 1.82819 0.00001 0.00000 0.00385 0.00385 1.83204 D86 -0.01562 0.00000 0.00000 -0.00052 -0.00052 -0.01614 D87 3.12373 0.00000 0.00000 -0.00065 -0.00065 3.12308 D88 -1.61995 -0.00001 0.00000 0.00091 0.00091 -1.61904 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008285 0.001800 NO RMS Displacement 0.001979 0.001200 NO Predicted change in Energy=-4.049135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.436039 -0.676766 -0.767415 2 6 0 2.419158 0.719930 -0.767748 3 6 0 1.500228 -1.345137 0.021063 4 6 0 1.467413 1.365790 0.020429 5 6 0 1.056455 0.766579 1.320944 6 6 0 1.074637 -0.755391 1.321256 7 6 0 -0.174804 0.695278 -1.230252 8 6 0 -0.157786 -0.714667 -1.230031 9 6 0 -1.294105 -1.163148 -0.380180 10 6 0 -1.321866 1.116304 -0.380648 11 8 0 -1.799273 2.189618 -0.049323 12 8 0 -1.745107 -2.247637 -0.048244 13 1 0 3.058447 -1.225693 -1.488641 14 1 0 3.028112 1.283417 -1.489228 15 1 0 1.355772 -2.432853 -0.083625 16 1 0 1.296493 2.449589 -0.084994 17 1 0 1.771019 1.144801 2.104915 18 1 0 0.038121 1.139447 1.616472 19 1 0 0.065352 -1.152346 1.616643 20 1 0 1.797739 -1.116129 2.105632 21 1 0 0.184088 1.341504 -2.034800 22 1 0 0.216570 -1.352301 -2.034391 23 8 0 -1.965343 -0.031317 0.125273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396798 0.000000 3 C 1.394331 2.393983 0.000000 4 C 2.393944 1.394338 2.711126 0.000000 5 C 2.889246 2.494348 2.519121 1.489724 0.000000 6 C 2.494423 2.889334 1.489776 2.519094 1.522079 7 C 2.985503 2.634987 2.921441 2.170407 2.833670 8 C 2.635029 2.985366 2.170653 2.921168 3.189975 9 C 3.781600 4.181449 2.828854 3.765899 3.484652 10 C 4.181691 3.781828 3.766202 2.828990 2.945188 11 O 5.164270 4.524520 4.835923 3.369688 3.472442 12 O 4.524028 5.163840 3.369200 4.835479 4.336925 13 H 1.099491 2.171134 2.172906 3.394771 3.983828 14 H 2.171147 1.099489 3.394805 2.172932 3.471544 15 H 2.172186 3.396889 1.102249 3.801708 3.506961 16 H 3.396816 2.172153 3.801671 1.102247 2.206083 17 H 3.465637 2.975365 3.258153 2.118040 1.126172 18 H 3.838171 3.395561 3.294882 2.154404 1.123998 19 H 3.395595 3.838116 2.154510 3.294644 2.179907 20 H 2.975712 3.466062 2.118109 3.258390 2.170213 21 H 3.278866 2.643353 3.629991 2.423114 3.514624 22 H 2.643411 3.278707 2.423369 3.629726 4.056271 23 O 4.537142 4.537147 3.707717 3.707656 3.346271 6 7 8 9 10 6 C 0.000000 7 C 3.189944 0.000000 8 C 2.833653 1.410048 0.000000 9 C 2.944841 2.330066 1.488154 0.000000 10 C 3.484673 1.488235 2.330019 2.279621 0.000000 11 O 4.337156 2.503307 3.538845 3.406714 1.220531 12 O 3.471784 3.538890 2.503239 1.220533 3.406717 13 H 3.471630 3.769723 3.266831 4.491916 5.089179 14 H 3.983921 3.266749 3.769545 5.088932 4.492125 15 H 2.206039 3.666418 2.560716 2.953294 4.455837 16 H 3.506944 2.560066 3.665863 4.455356 2.953111 17 H 2.170207 3.887369 4.277823 4.571358 3.967968 18 H 2.179892 2.889024 3.402748 3.326167 2.416317 19 H 1.124047 3.402382 2.888755 2.415687 3.325705 20 H 1.126168 4.277879 3.887402 3.967490 4.571354 21 H 4.056250 1.092569 2.234361 3.346057 2.248295 22 H 3.514676 2.234366 1.092573 2.248184 3.345992 23 O 3.346062 2.360385 2.360313 1.409640 1.409628 11 12 13 14 15 11 O 0.000000 12 O 4.437586 0.000000 13 H 6.110109 5.117934 0.000000 14 H 5.118415 6.109697 2.509293 0.000000 15 H 5.596671 3.106607 2.516031 4.310813 0.000000 16 H 3.106867 5.596124 4.310731 2.516016 4.882802 17 H 4.298763 5.339276 4.493368 3.810166 4.214469 18 H 2.693278 4.174148 4.935381 4.313484 4.169875 19 H 4.173846 2.692447 4.313559 4.935314 2.489135 20 H 5.339503 4.297819 3.810536 4.493846 2.592671 21 H 2.931746 4.533225 3.892394 2.896463 4.407459 22 H 4.533135 2.931653 2.896574 3.892169 2.504169 23 O 2.233969 2.233984 5.410150 5.410151 4.103756 16 17 18 19 20 16 H 0.000000 17 H 2.592942 0.000000 18 H 2.488967 1.800428 0.000000 19 H 4.169557 2.902515 2.291954 0.000000 20 H 4.214787 2.261088 2.902267 1.800441 0.000000 21 H 2.503406 4.437825 3.659770 4.423395 5.078091 22 H 4.406898 5.077961 4.423737 3.659631 4.437980 23 O 4.103496 4.388922 2.758302 2.757646 4.388556 21 22 23 21 H 0.000000 22 H 2.694000 0.000000 23 O 3.342245 3.342139 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 -2.306720 0.698048 -0.663551 2 6 0 -2.306508 -0.698749 -0.663498 3 6 0 -1.371051 1.355421 0.134287 4 6 0 -1.370591 -1.355705 0.134402 5 6 0 -0.965735 -0.761084 1.438932 6 6 0 -0.965752 0.760995 1.438826 7 6 0 0.292125 -0.705182 -1.099641 8 6 0 0.291935 0.704866 -1.099808 9 6 0 1.424840 1.139988 -0.238531 10 6 0 1.425395 -1.139633 -0.238366 11 8 0 1.886569 -2.218477 0.097954 12 8 0 1.885361 2.219109 0.097803 13 1 0 -2.915178 1.254165 -1.391145 14 1 0 -2.914789 -1.255127 -1.391039 15 1 0 -1.212567 2.441307 0.030905 16 1 0 -1.211558 -2.441495 0.030886 17 1 0 -1.692685 -1.130537 2.215664 18 1 0 0.045023 -1.145997 1.744842 19 1 0 0.045148 1.145958 1.744386 20 1 0 -1.692424 1.130551 2.215762 21 1 0 -0.066267 -1.347299 -1.907692 22 1 0 -0.066598 1.346701 -1.908027 23 8 0 2.077354 0.000366 0.273887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200915 0.8808477 0.6753948 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5597954189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\3 exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000831 -0.000032 -0.000905 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198286507E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9989 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 -0.000002460 -0.000030277 0.000025996 2 6 -0.000004075 0.000018221 0.000021270 3 6 0.000042784 0.000022557 0.000032422 4 6 0.000049171 0.000008993 -0.000010755 5 6 0.000011258 -0.000004209 0.000019470 6 6 0.000003412 -0.000010253 -0.000003499 7 6 -0.000067105 -0.000028351 -0.000024378 8 6 -0.000016612 0.000005897 -0.000057334 9 6 -0.000014639 -0.000004013 0.000007197 10 6 0.000021193 0.000005270 -0.000006401 11 8 0.000000767 -0.000000633 0.000002179 12 8 -0.000008752 -0.000000791 0.000001643 13 1 -0.000002562 -0.000000161 -0.000001594 14 1 -0.000004464 -0.000000539 -0.000002051 15 1 -0.000010476 0.000005592 -0.000008132 16 1 0.000003400 0.000004553 0.000012661 17 1 -0.000000342 0.000001994 0.000001669 18 1 -0.000013378 -0.000001068 0.000005191 19 1 0.000018078 0.000005742 -0.000001746 20 1 0.000001149 -0.000001621 -0.000001899 21 1 -0.000009615 0.000003672 -0.000008766 22 1 0.000002720 -0.000001031 -0.000003203 23 8 0.000000545 0.000000458 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067105 RMS 0.000017304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057858 RMS 0.000010112 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07324 0.00139 0.00380 0.00691 0.00841 Eigenvalues --- 0.01022 0.01133 0.01325 0.01461 0.01651 Eigenvalues --- 0.01662 0.01927 0.02072 0.02270 0.02485 Eigenvalues --- 0.02676 0.02846 0.02875 0.03084 0.03242 Eigenvalues --- 0.03821 0.04354 0.04855 0.05309 0.05688 Eigenvalues --- 0.05726 0.06345 0.07564 0.07712 0.09158 Eigenvalues --- 0.09953 0.10366 0.10796 0.11188 0.11849 Eigenvalues --- 0.12877 0.15150 0.15924 0.17623 0.23029 Eigenvalues --- 0.26075 0.28518 0.29118 0.29702 0.31480 Eigenvalues --- 0.32109 0.34283 0.34418 0.34831 0.35708 Eigenvalues --- 0.35979 0.36432 0.36904 0.38055 0.39286 Eigenvalues --- 0.41345 0.43736 0.51626 0.55787 0.61703 Eigenvalues --- 0.70647 1.17142 1.18194 Eigenvectors required to have negative eigenvalues: R9 D60 R11 D17 D68 1 0.52704 -0.20992 0.20528 -0.18498 0.18481 D18 D69 D70 D7 D19 1 -0.17493 0.17419 0.17372 0.16534 -0.16484 RFO step: Lambda0=7.006604014D-08 Lambda=-1.26108866D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018837 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63956 0.00002 0.00000 -0.00006 -0.00006 2.63950 R2 2.63490 -0.00003 0.00000 0.00007 0.00007 2.63497 R3 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R4 2.63492 -0.00001 0.00000 0.00006 0.00006 2.63498 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.81527 -0.00003 0.00000 -0.00005 -0.00005 2.81522 R7 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R8 2.81517 0.00002 0.00000 0.00006 0.00006 2.81523 R9 4.10148 0.00006 0.00000 0.00011 0.00011 4.10158 R10 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R11 4.57902 0.00004 0.00000 0.00053 0.00053 4.57956 R12 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R13 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R14 2.12405 0.00001 0.00000 0.00002 0.00002 2.12407 R15 2.12414 0.00000 0.00000 -0.00006 -0.00006 2.12408 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.66460 0.00000 0.00000 0.00010 0.00010 2.66470 R18 2.81236 -0.00001 0.00000 -0.00007 -0.00007 2.81228 R19 2.06466 -0.00001 0.00000 0.00001 0.00001 2.06466 R20 2.81220 0.00001 0.00000 0.00008 0.00008 2.81229 R21 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R22 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R23 4.56499 0.00003 0.00000 0.00077 0.00077 4.56575 R24 2.66383 0.00000 0.00000 -0.00002 -0.00002 2.66381 R25 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R26 4.56618 0.00000 0.00000 -0.00004 -0.00004 4.56613 R27 2.66381 0.00000 0.00000 0.00000 0.00000 2.66381 A1 2.06160 0.00000 0.00000 -0.00007 -0.00007 2.06153 A2 2.10123 0.00000 0.00000 0.00005 0.00005 2.10128 A3 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A4 2.06154 0.00000 0.00000 -0.00003 -0.00003 2.06151 A5 2.10125 0.00000 0.00000 0.00004 0.00004 2.10129 A6 2.10782 0.00000 0.00000 -0.00002 -0.00002 2.10780 A7 2.08921 0.00001 0.00000 -0.00010 -0.00010 2.08911 A8 2.10282 0.00000 0.00000 -0.00002 -0.00002 2.10280 A9 2.02205 0.00000 0.00000 0.00006 0.00006 2.02210 A10 2.08916 -0.00001 0.00000 -0.00009 -0.00009 2.08907 A11 1.61845 0.00002 0.00000 0.00005 0.00005 1.61850 A12 2.10276 0.00001 0.00000 0.00009 0.00009 2.10285 A13 1.44790 0.00002 0.00000 0.00007 0.00007 1.44797 A14 1.74169 0.00000 0.00000 0.00011 0.00011 1.74180 A15 2.02219 0.00000 0.00000 -0.00013 -0.00013 2.02205 A16 2.20225 -0.00001 0.00000 0.00006 0.00006 2.20231 A17 1.70250 -0.00001 0.00000 0.00018 0.00018 1.70268 A18 1.41679 0.00000 0.00000 0.00024 0.00024 1.41704 A19 1.98131 0.00000 0.00000 -0.00004 -0.00004 1.98128 A20 1.87297 0.00001 0.00000 0.00002 0.00002 1.87299 A21 1.92413 -0.00001 0.00000 -0.00001 -0.00001 1.92412 A22 1.90509 0.00000 0.00000 0.00001 0.00001 1.90510 A23 1.92035 0.00001 0.00000 0.00002 0.00002 1.92037 A24 1.85502 0.00000 0.00000 0.00000 0.00000 1.85502 A25 1.98130 0.00000 0.00000 -0.00005 -0.00005 1.98124 A26 1.92416 0.00001 0.00000 -0.00007 -0.00007 1.92409 A27 1.87301 -0.00001 0.00000 0.00002 0.00002 1.87303 A28 1.92032 -0.00001 0.00000 0.00004 0.00004 1.92036 A29 1.90510 0.00001 0.00000 0.00003 0.00003 1.90513 A30 1.85499 0.00001 0.00000 0.00005 0.00005 1.85504 A31 1.87516 0.00001 0.00000 0.00005 0.00005 1.87521 A32 1.73840 -0.00001 0.00000 -0.00023 -0.00023 1.73817 A33 1.86721 0.00001 0.00000 0.00006 0.00006 1.86727 A34 2.19886 -0.00001 0.00000 -0.00004 -0.00004 2.19882 A35 2.10161 0.00000 0.00000 -0.00007 -0.00007 2.10154 A36 1.86734 0.00000 0.00000 -0.00009 -0.00009 1.86725 A37 2.19887 0.00000 0.00000 -0.00007 -0.00007 2.19879 A38 2.10155 0.00001 0.00000 0.00001 0.00001 2.10156 A39 2.35355 0.00000 0.00000 0.00001 0.00001 2.35357 A40 1.61180 0.00000 0.00000 0.00004 0.00004 1.61185 A41 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A42 1.55791 0.00001 0.00000 -0.00005 -0.00005 1.55787 A43 2.02635 0.00000 0.00000 -0.00003 -0.00003 2.02631 A44 1.53878 -0.00001 0.00000 0.00002 0.00002 1.53880 A45 2.35354 0.00000 0.00000 0.00004 0.00004 2.35358 A46 1.61155 0.00001 0.00000 0.00019 0.00019 1.61175 A47 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90329 A48 1.55816 -0.00001 0.00000 -0.00011 -0.00011 1.55805 A49 2.02634 0.00000 0.00000 -0.00003 -0.00003 2.02631 A50 1.53888 0.00000 0.00000 -0.00017 -0.00017 1.53871 A51 1.86443 0.00001 0.00000 -0.00005 -0.00005 1.86438 A52 1.86467 0.00003 0.00000 -0.00021 -0.00021 1.86446 A53 1.88349 0.00000 0.00000 0.00002 0.00002 1.88351 D1 -0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00008 D2 -2.97322 0.00000 0.00000 0.00004 0.00004 -2.97318 D3 2.97321 -0.00001 0.00000 -0.00014 -0.00014 2.97306 D4 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 D5 -0.59916 -0.00001 0.00000 -0.00041 -0.00041 -0.59957 D6 2.94926 -0.00001 0.00000 -0.00023 -0.00023 2.94903 D7 2.71146 0.00000 0.00000 -0.00033 -0.00033 2.71113 D8 -0.02330 -0.00001 0.00000 -0.00015 -0.00015 -0.02345 D9 0.59937 0.00000 0.00000 0.00031 0.00031 0.59968 D10 -1.19653 -0.00001 0.00000 0.00016 0.00016 -1.19636 D11 -2.94894 -0.00001 0.00000 -0.00009 -0.00009 -2.94903 D12 -1.63293 0.00000 0.00000 0.00022 0.00022 -1.63271 D13 -2.71127 0.00000 0.00000 0.00021 0.00021 -2.71106 D14 1.77602 0.00000 0.00000 0.00006 0.00006 1.77608 D15 0.02360 -0.00001 0.00000 -0.00019 -0.00019 0.02341 D16 1.33961 0.00000 0.00000 0.00012 0.00012 1.33973 D17 0.57319 0.00000 0.00000 0.00059 0.00059 0.57378 D18 2.73669 -0.00001 0.00000 0.00055 0.00055 2.73724 D19 -1.53339 0.00000 0.00000 0.00058 0.00058 -1.53281 D20 -2.95705 0.00001 0.00000 0.00041 0.00041 -2.95665 D21 -0.79355 0.00000 0.00000 0.00037 0.00037 -0.79319 D22 1.21955 0.00000 0.00000 0.00040 0.00040 1.21995 D23 -0.57372 -0.00001 0.00000 -0.00009 -0.00009 -0.57381 D24 1.53283 -0.00001 0.00000 -0.00008 -0.00008 1.53275 D25 -2.73725 -0.00001 0.00000 -0.00008 -0.00008 -2.73732 D26 1.15178 0.00001 0.00000 0.00001 0.00001 1.15179 D27 -3.02486 0.00001 0.00000 0.00002 0.00002 -3.02484 D28 -1.01175 0.00001 0.00000 0.00003 0.00003 -1.01172 D29 2.95646 0.00000 0.00000 0.00024 0.00024 2.95670 D30 -1.22018 0.00000 0.00000 0.00025 0.00025 -1.21993 D31 0.79293 0.00000 0.00000 0.00026 0.00026 0.79318 D32 1.24182 0.00001 0.00000 -0.00002 -0.00002 1.24180 D33 -2.93481 0.00001 0.00000 -0.00001 -0.00001 -2.93482 D34 -0.92171 0.00000 0.00000 0.00000 0.00000 -0.92171 D35 1.03612 -0.00001 0.00000 0.00004 0.00004 1.03616 D36 2.97911 -0.00001 0.00000 0.00003 0.00003 2.97914 D37 -1.07171 0.00000 0.00000 0.00010 0.00010 -1.07161 D38 0.87129 0.00000 0.00000 0.00009 0.00009 0.87138 D39 -3.13111 0.00000 0.00000 0.00017 0.00017 -3.13094 D40 -1.18811 0.00001 0.00000 0.00015 0.00015 -1.18796 D41 0.00032 0.00001 0.00000 -0.00032 -0.00032 0.00000 D42 -2.16527 0.00001 0.00000 -0.00022 -0.00022 -2.16549 D43 2.08871 0.00001 0.00000 -0.00031 -0.00031 2.08840 D44 -2.08804 0.00001 0.00000 -0.00033 -0.00033 -2.08837 D45 2.02956 0.00000 0.00000 -0.00023 -0.00023 2.02933 D46 0.00036 0.00000 0.00000 -0.00033 -0.00033 0.00003 D47 2.16590 0.00001 0.00000 -0.00035 -0.00035 2.16555 D48 0.00031 0.00000 0.00000 -0.00025 -0.00025 0.00007 D49 -2.02889 0.00000 0.00000 -0.00034 -0.00034 -2.02923 D50 0.74102 0.00000 0.00000 -0.00019 -0.00019 0.74083 D51 -1.45734 0.00000 0.00000 -0.00015 -0.00015 -1.45749 D52 2.76541 0.00000 0.00000 -0.00017 -0.00017 2.76524 D53 -0.74079 -0.00001 0.00000 0.00001 0.00001 -0.74078 D54 1.45756 -0.00001 0.00000 -0.00008 -0.00008 1.45747 D55 -2.76522 0.00000 0.00000 0.00000 0.00000 -2.76522 D56 1.85314 -0.00002 0.00000 -0.00019 -0.00019 1.85295 D57 -1.79175 0.00000 0.00000 -0.00049 -0.00049 -1.79224 D58 -0.00016 -0.00001 0.00000 0.00003 0.00003 -0.00014 D59 2.63813 0.00000 0.00000 -0.00028 -0.00028 2.63785 D60 -2.63833 -0.00002 0.00000 0.00015 0.00015 -2.63819 D61 -0.00004 0.00000 0.00000 -0.00016 -0.00016 -0.00020 D62 1.20540 -0.00001 0.00000 -0.00006 -0.00006 1.20533 D63 -0.38813 0.00000 0.00000 -0.00010 -0.00010 -0.38823 D64 -1.93921 -0.00001 0.00000 0.00001 0.00001 -1.93920 D65 -3.12854 0.00001 0.00000 -0.00008 -0.00008 -3.12862 D66 1.56112 0.00001 0.00000 -0.00012 -0.00012 1.56100 D67 0.01003 0.00001 0.00000 -0.00001 -0.00001 0.01002 D68 -0.45669 0.00001 0.00000 -0.00018 -0.00018 -0.45687 D69 -2.05021 0.00001 0.00000 -0.00023 -0.00023 -2.05044 D70 2.68189 0.00001 0.00000 -0.00011 -0.00011 2.68178 D71 3.12894 0.00000 0.00000 -0.00005 -0.00005 3.12889 D72 -1.56082 0.00002 0.00000 -0.00007 -0.00007 -1.56090 D73 -0.00976 0.00001 0.00000 -0.00003 -0.00003 -0.00979 D74 0.45694 -0.00001 0.00000 0.00026 0.00026 0.45720 D75 2.05037 0.00001 0.00000 0.00024 0.00024 2.05061 D76 -2.68175 0.00000 0.00000 0.00028 0.00028 -2.68147 D77 0.06986 0.00000 0.00000 0.00029 0.00029 0.07015 D78 2.42358 0.00001 0.00000 0.00031 0.00031 2.42389 D79 -1.83250 0.00001 0.00000 0.00027 0.00027 -1.83223 D80 0.01603 -0.00001 0.00000 0.00003 0.00003 0.01606 D81 -3.12327 0.00000 0.00000 0.00004 0.00004 -3.12323 D82 1.61917 -0.00001 0.00000 0.00008 0.00008 1.61925 D83 -0.07035 0.00001 0.00000 0.00023 0.00023 -0.07012 D84 -2.42407 0.00001 0.00000 0.00019 0.00019 -2.42388 D85 1.83204 0.00001 0.00000 0.00021 0.00021 1.83225 D86 -0.01614 0.00000 0.00000 -0.00001 -0.00001 -0.01615 D87 3.12308 0.00000 0.00000 0.00005 0.00005 3.12312 D88 -1.61904 -0.00001 0.00000 -0.00016 -0.00016 -1.61920 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-2.802138D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3943 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3943 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,15) 1.1022 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4897 -DE/DX = 0.0 ! ! R9 R(4,7) 2.1704 -DE/DX = 0.0001 ! ! R10 R(4,16) 1.1022 -DE/DX = 0.0 ! ! R11 R(4,21) 2.4231 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5221 -DE/DX = 0.0 ! ! R13 R(5,17) 1.1262 -DE/DX = 0.0 ! ! R14 R(5,18) 1.124 -DE/DX = 0.0 ! ! R15 R(6,19) 1.124 -DE/DX = 0.0 ! ! R16 R(6,20) 1.1262 -DE/DX = 0.0 ! ! R17 R(7,8) 1.41 -DE/DX = 0.0 ! ! R18 R(7,10) 1.4882 -DE/DX = 0.0 ! ! R19 R(7,21) 1.0926 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4882 -DE/DX = 0.0 ! ! R21 R(8,22) 1.0926 -DE/DX = 0.0 ! ! R22 R(9,12) 1.2205 -DE/DX = 0.0 ! ! R23 R(9,19) 2.4157 -DE/DX = 0.0 ! ! R24 R(9,23) 1.4096 -DE/DX = 0.0 ! ! R25 R(10,11) 1.2205 -DE/DX = 0.0 ! ! R26 R(10,18) 2.4163 -DE/DX = 0.0 ! ! R27 R(10,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1211 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.3914 -DE/DX = 0.0 ! ! A3 A(3,1,13) 120.7674 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.1176 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.3927 -DE/DX = 0.0 ! ! A6 A(4,2,14) 120.7694 -DE/DX = 0.0 ! ! A7 A(1,3,6) 119.7029 -DE/DX = 0.0 ! ! A8 A(1,3,15) 120.4828 -DE/DX = 0.0 ! ! A9 A(6,3,15) 115.8549 -DE/DX = 0.0 ! ! A10 A(2,4,5) 119.7 -DE/DX = 0.0 ! ! A11 A(2,4,7) 92.7303 -DE/DX = 0.0 ! ! A12 A(2,4,16) 120.4794 -DE/DX = 0.0 ! ! A13 A(2,4,21) 82.9587 -DE/DX = 0.0 ! ! A14 A(5,4,7) 99.7915 -DE/DX = 0.0 ! ! A15 A(5,4,16) 115.8628 -DE/DX = 0.0 ! ! A16 A(5,4,21) 126.1795 -DE/DX = 0.0 ! ! A17 A(7,4,16) 97.5459 -DE/DX = 0.0 ! ! A18 A(16,4,21) 81.1764 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.521 -DE/DX = 0.0 ! ! A20 A(4,5,17) 107.3134 -DE/DX = 0.0 ! ! A21 A(4,5,18) 110.2445 -DE/DX = 0.0 ! ! A22 A(6,5,17) 109.1536 -DE/DX = 0.0 ! ! A23 A(6,5,18) 110.0279 -DE/DX = 0.0 ! ! A24 A(17,5,18) 106.2849 -DE/DX = 0.0 ! ! A25 A(3,6,5) 113.5199 -DE/DX = 0.0 ! ! A26 A(3,6,19) 110.2464 -DE/DX = 0.0 ! ! A27 A(3,6,20) 107.3155 -DE/DX = 0.0 ! ! A28 A(5,6,19) 110.0262 -DE/DX = 0.0 ! ! A29 A(5,6,20) 109.1543 -DE/DX = 0.0 ! ! A30 A(19,6,20) 106.283 -DE/DX = 0.0 ! ! A31 A(4,7,8) 107.4389 -DE/DX = 0.0 ! ! A32 A(4,7,10) 99.6029 -DE/DX = 0.0 ! ! A33 A(8,7,10) 106.9834 -DE/DX = 0.0 ! ! A34 A(8,7,21) 125.9856 -DE/DX = 0.0 ! ! A35 A(10,7,21) 120.4135 -DE/DX = 0.0 ! ! A36 A(7,8,9) 106.9909 -DE/DX = 0.0 ! ! A37 A(7,8,22) 125.9858 -DE/DX = 0.0 ! ! A38 A(9,8,22) 120.4098 -DE/DX = 0.0 ! ! A39 A(8,9,12) 134.8487 -DE/DX = 0.0 ! ! A40 A(8,9,19) 92.3496 -DE/DX = 0.0 ! ! A41 A(8,9,23) 109.05 -DE/DX = 0.0 ! ! A42 A(12,9,19) 89.2618 -DE/DX = 0.0 ! ! A43 A(12,9,23) 116.1011 -DE/DX = 0.0 ! ! A44 A(19,9,23) 88.1655 -DE/DX = 0.0 ! ! A45 A(7,10,11) 134.848 -DE/DX = 0.0 ! ! A46 A(7,10,18) 92.3351 -DE/DX = 0.0 ! ! A47 A(7,10,23) 109.051 -DE/DX = 0.0 ! ! A48 A(11,10,18) 89.276 -DE/DX = 0.0 ! ! A49 A(11,10,23) 116.1008 -DE/DX = 0.0 ! ! A50 A(18,10,23) 88.1711 -DE/DX = 0.0 ! ! A51 A(5,18,10) 106.8242 -DE/DX = 0.0 ! ! A52 A(6,19,9) 106.8377 -DE/DX = 0.0 ! ! A53 A(9,23,10) 107.916 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.001 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -170.3532 -DE/DX = 0.0 ! ! D3 D(13,1,2,4) 170.3521 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,3,6) -34.3296 -DE/DX = 0.0 ! ! D6 D(2,1,3,15) 168.9803 -DE/DX = 0.0 ! ! D7 D(13,1,3,6) 155.3551 -DE/DX = 0.0 ! ! D8 D(13,1,3,15) -1.335 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) 34.3415 -DE/DX = 0.0 ! ! D10 D(1,2,4,7) -68.556 -DE/DX = 0.0 ! ! D11 D(1,2,4,16) -168.9618 -DE/DX = 0.0 ! ! D12 D(1,2,4,21) -93.5601 -DE/DX = 0.0 ! ! D13 D(14,2,4,5) -155.3443 -DE/DX = 0.0 ! ! D14 D(14,2,4,7) 101.7582 -DE/DX = 0.0 ! ! D15 D(14,2,4,16) 1.3524 -DE/DX = 0.0 ! ! D16 D(14,2,4,21) 76.7542 -DE/DX = 0.0 ! ! D17 D(1,3,6,5) 32.8414 -DE/DX = 0.0 ! ! D18 D(1,3,6,19) 156.8009 -DE/DX = 0.0 ! ! D19 D(1,3,6,20) -87.8568 -DE/DX = 0.0 ! ! D20 D(15,3,6,5) -169.4267 -DE/DX = 0.0 ! ! D21 D(15,3,6,19) -45.4672 -DE/DX = 0.0 ! ! D22 D(15,3,6,20) 69.8751 -DE/DX = 0.0 ! ! D23 D(2,4,5,6) -32.8718 -DE/DX = 0.0 ! ! D24 D(2,4,5,17) 87.8247 -DE/DX = 0.0 ! ! D25 D(2,4,5,18) -156.8328 -DE/DX = 0.0 ! ! D26 D(7,4,5,6) 65.992 -DE/DX = 0.0 ! ! D27 D(7,4,5,17) -173.3115 -DE/DX = 0.0 ! ! D28 D(7,4,5,18) -57.969 -DE/DX = 0.0 ! ! D29 D(16,4,5,6) 169.3924 -DE/DX = 0.0 ! ! D30 D(16,4,5,17) -69.9111 -DE/DX = 0.0 ! ! D31 D(16,4,5,18) 45.4314 -DE/DX = 0.0 ! ! D32 D(21,4,5,6) 71.1512 -DE/DX = 0.0 ! ! D33 D(21,4,5,17) -168.1523 -DE/DX = 0.0 ! ! D34 D(21,4,5,18) -52.8099 -DE/DX = 0.0 ! ! D35 D(2,4,7,8) 59.3651 -DE/DX = 0.0 ! ! D36 D(2,4,7,10) 170.6905 -DE/DX = 0.0 ! ! D37 D(5,4,7,8) -61.4044 -DE/DX = 0.0 ! ! D38 D(5,4,7,10) 49.9211 -DE/DX = 0.0 ! ! D39 D(16,4,7,8) -179.3993 -DE/DX = 0.0 ! ! D40 D(16,4,7,10) -68.0739 -DE/DX = 0.0 ! ! D41 D(4,5,6,3) 0.0181 -DE/DX = 0.0 ! ! D42 D(4,5,6,19) -124.0609 -DE/DX = 0.0 ! ! D43 D(4,5,6,20) 119.6745 -DE/DX = 0.0 ! ! D44 D(17,5,6,3) -119.6357 -DE/DX = 0.0 ! ! D45 D(17,5,6,19) 116.2853 -DE/DX = 0.0 ! ! D46 D(17,5,6,20) 0.0206 -DE/DX = 0.0 ! ! D47 D(18,5,6,3) 124.0968 -DE/DX = 0.0 ! ! D48 D(18,5,6,19) 0.0178 -DE/DX = 0.0 ! ! D49 D(18,5,6,20) -116.2469 -DE/DX = 0.0 ! ! D50 D(4,5,18,10) 42.4575 -DE/DX = 0.0 ! ! D51 D(6,5,18,10) -83.4997 -DE/DX = 0.0 ! ! D52 D(17,5,18,10) 158.4461 -DE/DX = 0.0 ! ! D53 D(3,6,19,9) -42.4441 -DE/DX = 0.0 ! ! D54 D(5,6,19,9) 83.5118 -DE/DX = 0.0 ! ! D55 D(20,6,19,9) -158.4352 -DE/DX = 0.0 ! ! D56 D(4,7,8,9) 106.1772 -DE/DX = 0.0 ! ! D57 D(4,7,8,22) -102.6597 -DE/DX = 0.0 ! ! D58 D(10,7,8,9) -0.0094 -DE/DX = 0.0 ! ! D59 D(10,7,8,22) 151.1536 -DE/DX = 0.0 ! ! D60 D(21,7,8,9) -151.1654 -DE/DX = 0.0 ! ! D61 D(21,7,8,22) -0.0023 -DE/DX = 0.0 ! ! D62 D(4,7,10,11) 69.0641 -DE/DX = 0.0 ! ! D63 D(4,7,10,18) -22.238 -DE/DX = 0.0 ! ! D64 D(4,7,10,23) -111.1086 -DE/DX = 0.0 ! ! D65 D(8,7,10,11) -179.2524 -DE/DX = 0.0 ! ! D66 D(8,7,10,18) 89.4455 -DE/DX = 0.0 ! ! D67 D(8,7,10,23) 0.5749 -DE/DX = 0.0 ! ! D68 D(21,7,10,11) -26.1663 -DE/DX = 0.0 ! ! D69 D(21,7,10,18) -117.4683 -DE/DX = 0.0 ! ! D70 D(21,7,10,23) 153.6611 -DE/DX = 0.0 ! ! D71 D(7,8,9,12) 179.2748 -DE/DX = 0.0 ! ! D72 D(7,8,9,19) -89.4286 -DE/DX = 0.0 ! ! D73 D(7,8,9,23) -0.559 -DE/DX = 0.0 ! ! D74 D(22,8,9,12) 26.1809 -DE/DX = 0.0 ! ! D75 D(22,8,9,19) 117.4775 -DE/DX = 0.0 ! ! D76 D(22,8,9,23) -153.6529 -DE/DX = 0.0 ! ! D77 D(8,9,19,6) 4.0025 -DE/DX = 0.0 ! ! D78 D(12,9,19,6) 138.8611 -DE/DX = 0.0 ! ! D79 D(23,9,19,6) -104.9947 -DE/DX = 0.0 ! ! D80 D(8,9,23,10) 0.9186 -DE/DX = 0.0 ! ! D81 D(12,9,23,10) -178.9502 -DE/DX = 0.0 ! ! D82 D(19,9,23,10) 92.7716 -DE/DX = 0.0 ! ! D83 D(7,10,18,5) -4.0305 -DE/DX = 0.0 ! ! D84 D(11,10,18,5) -138.8888 -DE/DX = 0.0 ! ! D85 D(23,10,18,5) 104.9682 -DE/DX = 0.0 ! ! D86 D(7,10,23,9) -0.9245 -DE/DX = 0.0 ! ! D87 D(11,10,23,9) 178.9391 -DE/DX = 0.0 ! ! D88 D(18,10,23,9) -92.7641 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.436039 -0.676766 -0.767415 2 6 0 2.419158 0.719930 -0.767748 3 6 0 1.500228 -1.345137 0.021063 4 6 0 1.467413 1.365790 0.020429 5 6 0 1.056455 0.766579 1.320944 6 6 0 1.074637 -0.755391 1.321256 7 6 0 -0.174804 0.695278 -1.230252 8 6 0 -0.157786 -0.714667 -1.230031 9 6 0 -1.294105 -1.163148 -0.380180 10 6 0 -1.321866 1.116304 -0.380648 11 8 0 -1.799273 2.189618 -0.049323 12 8 0 -1.745107 -2.247637 -0.048244 13 1 0 3.058447 -1.225693 -1.488641 14 1 0 3.028112 1.283417 -1.489228 15 1 0 1.355772 -2.432853 -0.083625 16 1 0 1.296493 2.449589 -0.084994 17 1 0 1.771019 1.144801 2.104915 18 1 0 0.038121 1.139447 1.616472 19 1 0 0.065352 -1.152346 1.616643 20 1 0 1.797739 -1.116129 2.105632 21 1 0 0.184088 1.341504 -2.034800 22 1 0 0.216570 -1.352301 -2.034391 23 8 0 -1.965343 -0.031317 0.125273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396798 0.000000 3 C 1.394331 2.393983 0.000000 4 C 2.393944 1.394338 2.711126 0.000000 5 C 2.889246 2.494348 2.519121 1.489724 0.000000 6 C 2.494423 2.889334 1.489776 2.519094 1.522079 7 C 2.985503 2.634987 2.921441 2.170407 2.833670 8 C 2.635029 2.985366 2.170653 2.921168 3.189975 9 C 3.781600 4.181449 2.828854 3.765899 3.484652 10 C 4.181691 3.781828 3.766202 2.828990 2.945188 11 O 5.164270 4.524520 4.835923 3.369688 3.472442 12 O 4.524028 5.163840 3.369200 4.835479 4.336925 13 H 1.099491 2.171134 2.172906 3.394771 3.983828 14 H 2.171147 1.099489 3.394805 2.172932 3.471544 15 H 2.172186 3.396889 1.102249 3.801708 3.506961 16 H 3.396816 2.172153 3.801671 1.102247 2.206083 17 H 3.465637 2.975365 3.258153 2.118040 1.126172 18 H 3.838171 3.395561 3.294882 2.154404 1.123998 19 H 3.395595 3.838116 2.154510 3.294644 2.179907 20 H 2.975712 3.466062 2.118109 3.258390 2.170213 21 H 3.278866 2.643353 3.629991 2.423114 3.514624 22 H 2.643411 3.278707 2.423369 3.629726 4.056271 23 O 4.537142 4.537147 3.707717 3.707656 3.346271 6 7 8 9 10 6 C 0.000000 7 C 3.189944 0.000000 8 C 2.833653 1.410048 0.000000 9 C 2.944841 2.330066 1.488154 0.000000 10 C 3.484673 1.488235 2.330019 2.279621 0.000000 11 O 4.337156 2.503307 3.538845 3.406714 1.220531 12 O 3.471784 3.538890 2.503239 1.220533 3.406717 13 H 3.471630 3.769723 3.266831 4.491916 5.089179 14 H 3.983921 3.266749 3.769545 5.088932 4.492125 15 H 2.206039 3.666418 2.560716 2.953294 4.455837 16 H 3.506944 2.560066 3.665863 4.455356 2.953111 17 H 2.170207 3.887369 4.277823 4.571358 3.967968 18 H 2.179892 2.889024 3.402748 3.326167 2.416317 19 H 1.124047 3.402382 2.888755 2.415687 3.325705 20 H 1.126168 4.277879 3.887402 3.967490 4.571354 21 H 4.056250 1.092569 2.234361 3.346057 2.248295 22 H 3.514676 2.234366 1.092573 2.248184 3.345992 23 O 3.346062 2.360385 2.360313 1.409640 1.409628 11 12 13 14 15 11 O 0.000000 12 O 4.437586 0.000000 13 H 6.110109 5.117934 0.000000 14 H 5.118415 6.109697 2.509293 0.000000 15 H 5.596671 3.106607 2.516031 4.310813 0.000000 16 H 3.106867 5.596124 4.310731 2.516016 4.882802 17 H 4.298763 5.339276 4.493368 3.810166 4.214469 18 H 2.693278 4.174148 4.935381 4.313484 4.169875 19 H 4.173846 2.692447 4.313559 4.935314 2.489135 20 H 5.339503 4.297819 3.810536 4.493846 2.592671 21 H 2.931746 4.533225 3.892394 2.896463 4.407459 22 H 4.533135 2.931653 2.896574 3.892169 2.504169 23 O 2.233969 2.233984 5.410150 5.410151 4.103756 16 17 18 19 20 16 H 0.000000 17 H 2.592942 0.000000 18 H 2.488967 1.800428 0.000000 19 H 4.169557 2.902515 2.291954 0.000000 20 H 4.214787 2.261088 2.902267 1.800441 0.000000 21 H 2.503406 4.437825 3.659770 4.423395 5.078091 22 H 4.406898 5.077961 4.423737 3.659631 4.437980 23 O 4.103496 4.388922 2.758302 2.757646 4.388556 21 22 23 21 H 0.000000 22 H 2.694000 0.000000 23 O 3.342245 3.342139 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 -2.306720 0.698048 -0.663551 2 6 0 -2.306508 -0.698749 -0.663498 3 6 0 -1.371051 1.355421 0.134287 4 6 0 -1.370591 -1.355705 0.134402 5 6 0 -0.965735 -0.761084 1.438932 6 6 0 -0.965752 0.760995 1.438826 7 6 0 0.292125 -0.705182 -1.099641 8 6 0 0.291935 0.704866 -1.099808 9 6 0 1.424840 1.139988 -0.238531 10 6 0 1.425395 -1.139633 -0.238366 11 8 0 1.886569 -2.218477 0.097954 12 8 0 1.885361 2.219109 0.097803 13 1 0 -2.915178 1.254165 -1.391145 14 1 0 -2.914789 -1.255127 -1.391039 15 1 0 -1.212567 2.441307 0.030905 16 1 0 -1.211558 -2.441495 0.030886 17 1 0 -1.692685 -1.130537 2.215664 18 1 0 0.045023 -1.145997 1.744842 19 1 0 0.045148 1.145958 1.744386 20 1 0 -1.692424 1.130551 2.215762 21 1 0 -0.066267 -1.347299 -1.907692 22 1 0 -0.066598 1.346701 -1.908027 23 8 0 2.077354 0.000366 0.273887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200915 0.8808477 0.6753948 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45666 -1.44458 -1.36913 -1.23240 Alpha occ. eigenvalues -- -1.19012 -1.18110 -0.97165 -0.89236 -0.86946 Alpha occ. eigenvalues -- -0.83228 -0.81030 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64679 -0.63204 -0.59051 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55533 -0.54828 -0.54277 -0.52984 -0.52324 Alpha occ. eigenvalues -- -0.48018 -0.46964 -0.45537 -0.45531 -0.44545 Alpha occ. eigenvalues -- -0.43246 -0.42545 -0.36670 -0.34273 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09313 0.10605 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148970 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148973 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080764 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080785 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151489 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151507 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205121 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205205 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.677282 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677303 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.263233 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263247 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859931 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859927 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861880 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861892 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897109 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892520 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892508 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897104 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829362 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829362 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264527 Mulliken charges: 1 1 C -0.148970 2 C -0.148973 3 C -0.080764 4 C -0.080785 5 C -0.151489 6 C -0.151507 7 C -0.205121 8 C -0.205205 9 C 0.322718 10 C 0.322697 11 O -0.263233 12 O -0.263247 13 H 0.140069 14 H 0.140073 15 H 0.138120 16 H 0.138108 17 H 0.102891 18 H 0.107480 19 H 0.107492 20 H 0.102896 21 H 0.170638 22 H 0.170638 23 O -0.264527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008900 2 C -0.008900 3 C 0.057356 4 C 0.057323 5 C 0.058882 6 C 0.058881 7 C -0.034482 8 C -0.034567 9 C 0.322718 10 C 0.322697 11 O -0.263233 12 O -0.263247 23 O -0.264527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2712 Y= -0.0011 Z= -1.7785 Tot= 5.5631 N-N= 4.705597954189D+02 E-N=-8.432707338124D+02 KE=-4.715050954132D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RAM1|ZDO|C10H10O3|YQ711|04-Dec-2013 |0||# opt=(calcfc,ts,noeigen) freq am1 scrf=check guess=tcheck geom=co nnectivity||[No Title]||0,1|C,2.4360391683,-0.6767658396,-0.7674150232 |C,2.4191580041,0.7199296477,-0.7677479757|C,1.5002278041,-1.345137221 6,0.0210625597|C,1.4674129734,1.3657900512,0.0204293135|C,1.0564548717 ,0.766579001,1.3209440487|C,1.0746365121,-0.7553913425,1.3212563562|C, -0.1748040905,0.6952781424,-1.2302524882|C,-0.1577857407,-0.714667221, -1.2300305188|C,-1.294105158,-1.1631480077,-0.3801802571|C,-1.32186606 21,1.1163038926,-0.3806476005|O,-1.7992728344,2.189618003,-0.049322961 3|O,-1.7451071613,-2.2476368395,-0.0482436955|H,3.0584474529,-1.225692 7511,-1.4886409926|H,3.0281121413,1.2834166134,-1.4892279299|H,1.35577 15327,-2.4328533285,-0.0836251831|H,1.2964928174,2.4495887637,-0.08499 41689|H,1.771018647,1.1448010547,2.1049152754|H,0.0381209347,1.1394468 213,1.616471712|H,0.0653518998,-1.1523455716,1.6166429696|H,1.79773938 28,-1.1161289038,2.1056317626|H,0.1840875605,1.3415035493,-2.034800218 5|H,0.2165701406,-1.3523008403,-2.0343914018|O,-1.9653427565,-0.031317 2531,0.1252730776||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RM SD=5.101e-009|RMSF=1.730e-005|Dipole=2.0806781,0.025088,-0.6786374|PG= C01 [X(C10H10O3)]||@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 17:17:12 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\3 exo opt.chk" ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4360391683,-0.6767658396,-0.7674150232 C,0,2.4191580041,0.7199296477,-0.7677479757 C,0,1.5002278041,-1.3451372216,0.0210625597 C,0,1.4674129734,1.3657900512,0.0204293135 C,0,1.0564548717,0.766579001,1.3209440487 C,0,1.0746365121,-0.7553913425,1.3212563562 C,0,-0.1748040905,0.6952781424,-1.2302524882 C,0,-0.1577857407,-0.714667221,-1.2300305188 C,0,-1.294105158,-1.1631480077,-0.3801802571 C,0,-1.3218660621,1.1163038926,-0.3806476005 O,0,-1.7992728344,2.189618003,-0.0493229613 O,0,-1.7451071613,-2.2476368395,-0.0482436955 H,0,3.0584474529,-1.2256927511,-1.4886409926 H,0,3.0281121413,1.2834166134,-1.4892279299 H,0,1.3557715327,-2.4328533285,-0.0836251831 H,0,1.2964928174,2.4495887637,-0.0849941689 H,0,1.771018647,1.1448010547,2.1049152754 H,0,0.0381209347,1.1394468213,1.616471712 H,0,0.0653518998,-1.1523455716,1.6166429696 H,0,1.7977393828,-1.1161289038,2.1056317626 H,0,0.1840875605,1.3415035493,-2.0348002185 H,0,0.2165701406,-1.3523008403,-2.0343914018 O,0,-1.9653427565,-0.0313172531,0.1252730776 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3943 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3943 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.1022 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4897 calculate D2E/DX2 analytically ! ! R9 R(4,7) 2.1704 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.1022 calculate D2E/DX2 analytically ! ! R11 R(4,21) 2.4231 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5221 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.124 calculate D2E/DX2 analytically ! ! R15 R(6,19) 1.124 calculate D2E/DX2 analytically ! ! R16 R(6,20) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.41 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(7,21) 1.0926 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4882 calculate D2E/DX2 analytically ! ! R21 R(8,22) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(9,12) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(9,19) 2.4157 calculate D2E/DX2 analytically ! ! R24 R(9,23) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(10,11) 1.2205 calculate D2E/DX2 analytically ! ! R26 R(10,18) 2.4163 calculate D2E/DX2 analytically ! ! R27 R(10,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1211 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 120.3914 calculate D2E/DX2 analytically ! ! A3 A(3,1,13) 120.7674 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.1176 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.3927 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 120.7694 calculate D2E/DX2 analytically ! ! A7 A(1,3,6) 119.7029 calculate D2E/DX2 analytically ! ! A8 A(1,3,15) 120.4828 calculate D2E/DX2 analytically ! ! A9 A(6,3,15) 115.8549 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 119.7 calculate D2E/DX2 analytically ! ! A11 A(2,4,7) 92.7303 calculate D2E/DX2 analytically ! ! A12 A(2,4,16) 120.4794 calculate D2E/DX2 analytically ! ! A13 A(2,4,21) 82.9587 calculate D2E/DX2 analytically ! ! A14 A(5,4,7) 99.7915 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 115.8628 calculate D2E/DX2 analytically ! ! A16 A(5,4,21) 126.1795 calculate D2E/DX2 analytically ! ! A17 A(7,4,16) 97.5459 calculate D2E/DX2 analytically ! ! A18 A(16,4,21) 81.1764 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.521 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 107.3134 calculate D2E/DX2 analytically ! ! A21 A(4,5,18) 110.2445 calculate D2E/DX2 analytically ! ! A22 A(6,5,17) 109.1536 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 110.0279 calculate D2E/DX2 analytically ! ! A24 A(17,5,18) 106.2849 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 113.5199 calculate D2E/DX2 analytically ! ! A26 A(3,6,19) 110.2464 calculate D2E/DX2 analytically ! ! A27 A(3,6,20) 107.3155 calculate D2E/DX2 analytically ! ! A28 A(5,6,19) 110.0262 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 109.1543 calculate D2E/DX2 analytically ! ! A30 A(19,6,20) 106.283 calculate D2E/DX2 analytically ! ! A31 A(4,7,8) 107.4389 calculate D2E/DX2 analytically ! ! A32 A(4,7,10) 99.6029 calculate D2E/DX2 analytically ! ! A33 A(8,7,10) 106.9834 calculate D2E/DX2 analytically ! ! A34 A(8,7,21) 125.9856 calculate D2E/DX2 analytically ! ! A35 A(10,7,21) 120.4135 calculate D2E/DX2 analytically ! ! A36 A(7,8,9) 106.9909 calculate D2E/DX2 analytically ! ! A37 A(7,8,22) 125.9858 calculate D2E/DX2 analytically ! ! A38 A(9,8,22) 120.4098 calculate D2E/DX2 analytically ! ! A39 A(8,9,12) 134.8487 calculate D2E/DX2 analytically ! ! A40 A(8,9,19) 92.3496 calculate D2E/DX2 analytically ! ! A41 A(8,9,23) 109.05 calculate D2E/DX2 analytically ! ! A42 A(12,9,19) 89.2618 calculate D2E/DX2 analytically ! ! A43 A(12,9,23) 116.1011 calculate D2E/DX2 analytically ! ! A44 A(19,9,23) 88.1655 calculate D2E/DX2 analytically ! ! A45 A(7,10,11) 134.848 calculate D2E/DX2 analytically ! ! A46 A(7,10,18) 92.3351 calculate D2E/DX2 analytically ! ! A47 A(7,10,23) 109.051 calculate D2E/DX2 analytically ! ! A48 A(11,10,18) 89.276 calculate D2E/DX2 analytically ! ! A49 A(11,10,23) 116.1008 calculate D2E/DX2 analytically ! ! A50 A(18,10,23) 88.1711 calculate D2E/DX2 analytically ! ! A51 A(5,18,10) 106.8242 calculate D2E/DX2 analytically ! ! A52 A(6,19,9) 106.8377 calculate D2E/DX2 analytically ! ! A53 A(9,23,10) 107.916 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -170.3532 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,4) 170.3521 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,6) -34.3296 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,15) 168.9803 calculate D2E/DX2 analytically ! ! D7 D(13,1,3,6) 155.3551 calculate D2E/DX2 analytically ! ! D8 D(13,1,3,15) -1.335 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,5) 34.3415 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,7) -68.556 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,16) -168.9618 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,21) -93.5601 calculate D2E/DX2 analytically ! ! D13 D(14,2,4,5) -155.3443 calculate D2E/DX2 analytically ! ! D14 D(14,2,4,7) 101.7582 calculate D2E/DX2 analytically ! ! D15 D(14,2,4,16) 1.3524 calculate D2E/DX2 analytically ! ! D16 D(14,2,4,21) 76.7542 calculate D2E/DX2 analytically ! ! D17 D(1,3,6,5) 32.8414 calculate D2E/DX2 analytically ! ! D18 D(1,3,6,19) 156.8009 calculate D2E/DX2 analytically ! ! D19 D(1,3,6,20) -87.8568 calculate D2E/DX2 analytically ! ! D20 D(15,3,6,5) -169.4267 calculate D2E/DX2 analytically ! ! D21 D(15,3,6,19) -45.4672 calculate D2E/DX2 analytically ! ! D22 D(15,3,6,20) 69.8751 calculate D2E/DX2 analytically ! ! D23 D(2,4,5,6) -32.8718 calculate D2E/DX2 analytically ! ! D24 D(2,4,5,17) 87.8247 calculate D2E/DX2 analytically ! ! D25 D(2,4,5,18) -156.8328 calculate D2E/DX2 analytically ! ! D26 D(7,4,5,6) 65.992 calculate D2E/DX2 analytically ! ! D27 D(7,4,5,17) -173.3115 calculate D2E/DX2 analytically ! ! D28 D(7,4,5,18) -57.969 calculate D2E/DX2 analytically ! ! D29 D(16,4,5,6) 169.3924 calculate D2E/DX2 analytically ! ! D30 D(16,4,5,17) -69.9111 calculate D2E/DX2 analytically ! ! D31 D(16,4,5,18) 45.4314 calculate D2E/DX2 analytically ! ! D32 D(21,4,5,6) 71.1512 calculate D2E/DX2 analytically ! ! D33 D(21,4,5,17) -168.1523 calculate D2E/DX2 analytically ! ! D34 D(21,4,5,18) -52.8099 calculate D2E/DX2 analytically ! ! D35 D(2,4,7,8) 59.3651 calculate D2E/DX2 analytically ! ! D36 D(2,4,7,10) 170.6905 calculate D2E/DX2 analytically ! ! D37 D(5,4,7,8) -61.4044 calculate D2E/DX2 analytically ! ! D38 D(5,4,7,10) 49.9211 calculate D2E/DX2 analytically ! ! D39 D(16,4,7,8) -179.3993 calculate D2E/DX2 analytically ! ! D40 D(16,4,7,10) -68.0739 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,3) 0.0181 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,19) -124.0609 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,20) 119.6745 calculate D2E/DX2 analytically ! ! D44 D(17,5,6,3) -119.6357 calculate D2E/DX2 analytically ! ! D45 D(17,5,6,19) 116.2853 calculate D2E/DX2 analytically ! ! D46 D(17,5,6,20) 0.0206 calculate D2E/DX2 analytically ! ! D47 D(18,5,6,3) 124.0968 calculate D2E/DX2 analytically ! ! D48 D(18,5,6,19) 0.0178 calculate D2E/DX2 analytically ! ! D49 D(18,5,6,20) -116.2469 calculate D2E/DX2 analytically ! ! D50 D(4,5,18,10) 42.4575 calculate D2E/DX2 analytically ! ! D51 D(6,5,18,10) -83.4997 calculate D2E/DX2 analytically ! ! D52 D(17,5,18,10) 158.4461 calculate D2E/DX2 analytically ! ! D53 D(3,6,19,9) -42.4441 calculate D2E/DX2 analytically ! ! D54 D(5,6,19,9) 83.5118 calculate D2E/DX2 analytically ! ! D55 D(20,6,19,9) -158.4352 calculate D2E/DX2 analytically ! ! D56 D(4,7,8,9) 106.1772 calculate D2E/DX2 analytically ! ! D57 D(4,7,8,22) -102.6597 calculate D2E/DX2 analytically ! ! D58 D(10,7,8,9) -0.0094 calculate D2E/DX2 analytically ! ! D59 D(10,7,8,22) 151.1536 calculate D2E/DX2 analytically ! ! D60 D(21,7,8,9) -151.1654 calculate D2E/DX2 analytically ! ! D61 D(21,7,8,22) -0.0023 calculate D2E/DX2 analytically ! ! D62 D(4,7,10,11) 69.0641 calculate D2E/DX2 analytically ! ! D63 D(4,7,10,18) -22.238 calculate D2E/DX2 analytically ! ! D64 D(4,7,10,23) -111.1086 calculate D2E/DX2 analytically ! ! D65 D(8,7,10,11) -179.2524 calculate D2E/DX2 analytically ! ! D66 D(8,7,10,18) 89.4455 calculate D2E/DX2 analytically ! ! D67 D(8,7,10,23) 0.5749 calculate D2E/DX2 analytically ! ! D68 D(21,7,10,11) -26.1663 calculate D2E/DX2 analytically ! ! D69 D(21,7,10,18) -117.4683 calculate D2E/DX2 analytically ! ! D70 D(21,7,10,23) 153.6611 calculate D2E/DX2 analytically ! ! D71 D(7,8,9,12) 179.2748 calculate D2E/DX2 analytically ! ! D72 D(7,8,9,19) -89.4286 calculate D2E/DX2 analytically ! ! D73 D(7,8,9,23) -0.559 calculate D2E/DX2 analytically ! ! D74 D(22,8,9,12) 26.1809 calculate D2E/DX2 analytically ! ! D75 D(22,8,9,19) 117.4775 calculate D2E/DX2 analytically ! ! D76 D(22,8,9,23) -153.6529 calculate D2E/DX2 analytically ! ! D77 D(8,9,19,6) 4.0025 calculate D2E/DX2 analytically ! ! D78 D(12,9,19,6) 138.8611 calculate D2E/DX2 analytically ! ! D79 D(23,9,19,6) -104.9947 calculate D2E/DX2 analytically ! ! D80 D(8,9,23,10) 0.9186 calculate D2E/DX2 analytically ! ! D81 D(12,9,23,10) -178.9502 calculate D2E/DX2 analytically ! ! D82 D(19,9,23,10) 92.7716 calculate D2E/DX2 analytically ! ! D83 D(7,10,18,5) -4.0305 calculate D2E/DX2 analytically ! ! D84 D(11,10,18,5) -138.8888 calculate D2E/DX2 analytically ! ! D85 D(23,10,18,5) 104.9682 calculate D2E/DX2 analytically ! ! D86 D(7,10,23,9) -0.9245 calculate D2E/DX2 analytically ! ! D87 D(11,10,23,9) 178.9391 calculate D2E/DX2 analytically ! ! D88 D(18,10,23,9) -92.7641 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 2.436039 -0.676766 -0.767415 2 6 0 2.419158 0.719930 -0.767748 3 6 0 1.500228 -1.345137 0.021063 4 6 0 1.467413 1.365790 0.020429 5 6 0 1.056455 0.766579 1.320944 6 6 0 1.074637 -0.755391 1.321256 7 6 0 -0.174804 0.695278 -1.230252 8 6 0 -0.157786 -0.714667 -1.230031 9 6 0 -1.294105 -1.163148 -0.380180 10 6 0 -1.321866 1.116304 -0.380648 11 8 0 -1.799273 2.189618 -0.049323 12 8 0 -1.745107 -2.247637 -0.048244 13 1 0 3.058447 -1.225693 -1.488641 14 1 0 3.028112 1.283417 -1.489228 15 1 0 1.355772 -2.432853 -0.083625 16 1 0 1.296493 2.449589 -0.084994 17 1 0 1.771019 1.144801 2.104915 18 1 0 0.038121 1.139447 1.616472 19 1 0 0.065352 -1.152346 1.616643 20 1 0 1.797739 -1.116129 2.105632 21 1 0 0.184088 1.341504 -2.034800 22 1 0 0.216570 -1.352301 -2.034391 23 8 0 -1.965343 -0.031317 0.125273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396798 0.000000 3 C 1.394331 2.393983 0.000000 4 C 2.393944 1.394338 2.711126 0.000000 5 C 2.889246 2.494348 2.519121 1.489724 0.000000 6 C 2.494423 2.889334 1.489776 2.519094 1.522079 7 C 2.985503 2.634987 2.921441 2.170407 2.833670 8 C 2.635029 2.985366 2.170653 2.921168 3.189975 9 C 3.781600 4.181449 2.828854 3.765899 3.484652 10 C 4.181691 3.781828 3.766202 2.828990 2.945188 11 O 5.164270 4.524520 4.835923 3.369688 3.472442 12 O 4.524028 5.163840 3.369200 4.835479 4.336925 13 H 1.099491 2.171134 2.172906 3.394771 3.983828 14 H 2.171147 1.099489 3.394805 2.172932 3.471544 15 H 2.172186 3.396889 1.102249 3.801708 3.506961 16 H 3.396816 2.172153 3.801671 1.102247 2.206083 17 H 3.465637 2.975365 3.258153 2.118040 1.126172 18 H 3.838171 3.395561 3.294882 2.154404 1.123998 19 H 3.395595 3.838116 2.154510 3.294644 2.179907 20 H 2.975712 3.466062 2.118109 3.258390 2.170213 21 H 3.278866 2.643353 3.629991 2.423114 3.514624 22 H 2.643411 3.278707 2.423369 3.629726 4.056271 23 O 4.537142 4.537147 3.707717 3.707656 3.346271 6 7 8 9 10 6 C 0.000000 7 C 3.189944 0.000000 8 C 2.833653 1.410048 0.000000 9 C 2.944841 2.330066 1.488154 0.000000 10 C 3.484673 1.488235 2.330019 2.279621 0.000000 11 O 4.337156 2.503307 3.538845 3.406714 1.220531 12 O 3.471784 3.538890 2.503239 1.220533 3.406717 13 H 3.471630 3.769723 3.266831 4.491916 5.089179 14 H 3.983921 3.266749 3.769545 5.088932 4.492125 15 H 2.206039 3.666418 2.560716 2.953294 4.455837 16 H 3.506944 2.560066 3.665863 4.455356 2.953111 17 H 2.170207 3.887369 4.277823 4.571358 3.967968 18 H 2.179892 2.889024 3.402748 3.326167 2.416317 19 H 1.124047 3.402382 2.888755 2.415687 3.325705 20 H 1.126168 4.277879 3.887402 3.967490 4.571354 21 H 4.056250 1.092569 2.234361 3.346057 2.248295 22 H 3.514676 2.234366 1.092573 2.248184 3.345992 23 O 3.346062 2.360385 2.360313 1.409640 1.409628 11 12 13 14 15 11 O 0.000000 12 O 4.437586 0.000000 13 H 6.110109 5.117934 0.000000 14 H 5.118415 6.109697 2.509293 0.000000 15 H 5.596671 3.106607 2.516031 4.310813 0.000000 16 H 3.106867 5.596124 4.310731 2.516016 4.882802 17 H 4.298763 5.339276 4.493368 3.810166 4.214469 18 H 2.693278 4.174148 4.935381 4.313484 4.169875 19 H 4.173846 2.692447 4.313559 4.935314 2.489135 20 H 5.339503 4.297819 3.810536 4.493846 2.592671 21 H 2.931746 4.533225 3.892394 2.896463 4.407459 22 H 4.533135 2.931653 2.896574 3.892169 2.504169 23 O 2.233969 2.233984 5.410150 5.410151 4.103756 16 17 18 19 20 16 H 0.000000 17 H 2.592942 0.000000 18 H 2.488967 1.800428 0.000000 19 H 4.169557 2.902515 2.291954 0.000000 20 H 4.214787 2.261088 2.902267 1.800441 0.000000 21 H 2.503406 4.437825 3.659770 4.423395 5.078091 22 H 4.406898 5.077961 4.423737 3.659631 4.437980 23 O 4.103496 4.388922 2.758302 2.757646 4.388556 21 22 23 21 H 0.000000 22 H 2.694000 0.000000 23 O 3.342245 3.342139 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 -2.306720 0.698048 -0.663551 2 6 0 -2.306508 -0.698749 -0.663498 3 6 0 -1.371051 1.355421 0.134287 4 6 0 -1.370591 -1.355705 0.134402 5 6 0 -0.965735 -0.761084 1.438932 6 6 0 -0.965752 0.760995 1.438826 7 6 0 0.292125 -0.705182 -1.099641 8 6 0 0.291935 0.704866 -1.099808 9 6 0 1.424840 1.139988 -0.238531 10 6 0 1.425395 -1.139633 -0.238366 11 8 0 1.886569 -2.218477 0.097954 12 8 0 1.885361 2.219109 0.097803 13 1 0 -2.915178 1.254165 -1.391145 14 1 0 -2.914789 -1.255127 -1.391039 15 1 0 -1.212567 2.441307 0.030905 16 1 0 -1.211558 -2.441495 0.030886 17 1 0 -1.692685 -1.130537 2.215664 18 1 0 0.045023 -1.145997 1.744842 19 1 0 0.045148 1.145958 1.744386 20 1 0 -1.692424 1.130551 2.215762 21 1 0 -0.066267 -1.347299 -1.907692 22 1 0 -0.066598 1.346701 -1.908027 23 8 0 2.077354 0.000366 0.273887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200915 0.8808477 0.6753948 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5597954189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\iii\3 exo opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198286528E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.76D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.73D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45666 -1.44458 -1.36913 -1.23240 Alpha occ. eigenvalues -- -1.19012 -1.18110 -0.97165 -0.89236 -0.86946 Alpha occ. eigenvalues -- -0.83228 -0.81030 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64679 -0.63204 -0.59051 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55533 -0.54828 -0.54277 -0.52984 -0.52324 Alpha occ. eigenvalues -- -0.48018 -0.46964 -0.45537 -0.45531 -0.44545 Alpha occ. eigenvalues -- -0.43246 -0.42545 -0.36670 -0.34273 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09313 0.10605 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148970 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148973 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080764 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080785 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151489 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151507 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205121 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205205 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.677282 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677303 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.263233 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263247 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859931 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859927 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861880 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861892 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897109 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892520 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892508 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897104 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829362 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829362 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264527 Mulliken charges: 1 1 C -0.148970 2 C -0.148973 3 C -0.080764 4 C -0.080785 5 C -0.151489 6 C -0.151507 7 C -0.205121 8 C -0.205205 9 C 0.322718 10 C 0.322697 11 O -0.263233 12 O -0.263247 13 H 0.140069 14 H 0.140073 15 H 0.138120 16 H 0.138108 17 H 0.102891 18 H 0.107480 19 H 0.107492 20 H 0.102896 21 H 0.170638 22 H 0.170638 23 O -0.264527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008900 2 C -0.008900 3 C 0.057356 4 C 0.057323 5 C 0.058882 6 C 0.058881 7 C -0.034482 8 C -0.034567 9 C 0.322718 10 C 0.322697 11 O -0.263233 12 O -0.263247 23 O -0.264527 APT charges: 1 1 C -0.157119 2 C -0.157033 3 C -0.119649 4 C -0.119812 5 C -0.063110 6 C -0.063140 7 C -0.135790 8 C -0.136042 9 C 1.155034 10 C 1.154977 11 O -0.718149 12 O -0.718119 13 H 0.140634 14 H 0.140650 15 H 0.098407 16 H 0.098416 17 H 0.058126 18 H 0.057102 19 H 0.057114 20 H 0.058137 21 H 0.094449 22 H 0.094461 23 O -0.819565 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016485 2 C -0.016383 3 C -0.021242 4 C -0.021396 5 C 0.052119 6 C 0.052111 7 C -0.041341 8 C -0.041581 9 C 1.155034 10 C 1.154977 11 O -0.718149 12 O -0.718119 23 O -0.819565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2712 Y= -0.0011 Z= -1.7785 Tot= 5.5631 N-N= 4.705597954189D+02 E-N=-8.432707338150D+02 KE=-4.715050954197D+01 Exact polarizability: 112.793 -0.005 122.745 7.087 0.003 70.259 Approx polarizability: 87.596 -0.007 117.878 8.129 0.002 51.671 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 --- -811.7792 -3.0321 -2.6234 -0.0960 -0.0046 0.5287 Low frequencies --- 2.3295 60.8166 123.8113 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3455647 16.5309790 8.9847053 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 -- -811.7792 60.8166 123.8112 Red. masses -- 7.0426 4.4889 7.1652 Frc consts -- 2.7344 0.0098 0.0647 IR Inten -- 97.0920 0.5527 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 -0.08 -0.15 0.02 2 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 0.08 -0.15 -0.02 3 6 0.32 -0.07 -0.16 -0.10 0.04 -0.12 -0.15 -0.06 0.03 4 6 0.32 0.07 -0.16 0.10 0.04 0.12 0.15 -0.06 -0.03 5 6 0.00 0.00 0.00 0.10 0.18 0.05 0.05 -0.04 0.00 6 6 0.00 0.00 0.00 -0.10 0.18 -0.05 -0.04 -0.04 0.00 7 6 -0.25 -0.12 0.23 -0.01 0.03 -0.03 -0.01 0.18 -0.06 8 6 -0.25 0.12 0.23 0.01 0.03 0.03 0.01 0.18 0.06 9 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 0.11 0.07 0.00 10 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 -0.11 0.07 0.00 11 8 0.01 0.00 0.00 0.01 -0.07 -0.19 -0.33 0.01 0.11 12 8 0.01 0.00 0.00 -0.01 -0.07 0.19 0.33 0.01 -0.11 13 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 -0.15 -0.21 0.04 14 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 0.15 -0.21 -0.04 15 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 -0.30 -0.04 0.05 16 1 0.04 0.02 -0.05 0.16 0.04 0.22 0.30 -0.04 -0.05 17 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 0.02 -0.09 -0.05 18 1 -0.02 0.01 0.08 0.16 0.33 0.02 0.05 0.02 0.06 19 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 -0.05 0.02 -0.06 20 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 -0.02 -0.09 0.05 21 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 0.26 -0.13 22 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 0.26 0.13 23 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.1962 167.4989 218.9922 Red. masses -- 8.3688 14.4001 4.4339 Frc consts -- 0.0955 0.2380 0.1253 IR Inten -- 4.1465 0.3671 0.2176 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 -0.05 0.00 -0.03 0.08 -0.09 -0.07 2 6 0.10 0.00 0.06 -0.05 0.00 -0.03 -0.08 -0.09 0.07 3 6 0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 -0.15 4 6 0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 0.15 5 6 0.24 0.00 -0.04 -0.10 0.00 0.01 -0.14 -0.04 0.10 6 6 0.24 0.00 -0.04 -0.10 0.00 0.01 0.14 -0.04 -0.10 7 6 0.03 0.00 -0.20 -0.01 0.00 0.09 -0.01 0.10 0.00 8 6 0.03 0.00 -0.20 -0.01 0.00 0.09 0.01 0.10 0.00 9 6 -0.11 0.00 -0.03 0.11 0.00 -0.06 0.04 0.07 0.03 10 6 -0.11 0.00 -0.03 0.11 0.00 -0.06 -0.04 0.07 -0.03 11 8 -0.29 -0.01 0.19 -0.14 0.00 0.29 -0.04 0.05 -0.08 12 8 -0.29 0.01 0.19 -0.14 0.00 0.29 0.04 0.05 0.08 13 1 0.05 0.00 0.10 -0.03 0.00 -0.05 0.13 -0.09 -0.10 14 1 0.05 0.00 0.10 -0.03 0.00 -0.05 -0.13 -0.09 0.10 15 1 0.18 0.00 -0.04 -0.08 0.00 0.01 0.17 -0.10 -0.16 16 1 0.18 0.00 -0.04 -0.08 0.00 0.01 -0.17 -0.10 0.16 17 1 0.26 0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 0.11 18 1 0.24 -0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 0.16 19 1 0.24 0.01 -0.05 -0.10 0.00 -0.01 0.22 -0.20 -0.16 20 1 0.26 -0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 -0.11 21 1 0.04 -0.01 -0.20 -0.05 0.00 0.10 -0.15 0.09 0.07 22 1 0.04 0.01 -0.20 -0.05 0.00 0.10 0.15 0.09 -0.07 23 8 -0.14 0.00 0.00 0.52 0.00 -0.59 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 234.7712 257.8939 359.4841 Red. masses -- 3.8321 1.9107 3.0041 Frc consts -- 0.1244 0.0749 0.2287 IR Inten -- 3.3508 0.1323 2.8142 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 2 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 3 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 4 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 5 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 6 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 7 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.14 8 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 9 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 10 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 11 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 12 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 13 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 14 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 15 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 16 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 17 1 -0.23 -0.01 0.05 0.40 -0.20 0.14 -0.33 -0.01 -0.12 18 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 19 1 -0.15 -0.01 0.26 -0.27 0.11 0.29 -0.20 0.00 0.24 20 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 21 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 22 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 23 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6206 446.6811 500.8195 Red. masses -- 11.0261 7.0478 2.1237 Frc consts -- 0.9912 0.8285 0.3138 IR Inten -- 19.5849 0.0296 0.0482 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.06 0.04 0.00 -0.06 -0.13 0.02 0.13 2 6 0.06 0.00 -0.06 -0.04 0.00 0.06 0.13 0.02 -0.13 3 6 -0.04 0.01 0.05 -0.10 0.01 0.05 0.08 -0.03 -0.07 4 6 -0.04 -0.01 0.05 0.10 0.01 -0.05 -0.08 -0.03 0.07 5 6 0.03 0.00 0.02 0.05 -0.07 0.00 0.02 0.00 0.02 6 6 0.03 0.00 0.02 -0.05 -0.07 0.00 -0.02 0.00 -0.02 7 6 -0.16 -0.02 -0.10 -0.21 -0.02 0.29 0.00 -0.01 0.04 8 6 -0.16 0.02 -0.10 0.21 -0.02 -0.29 0.00 -0.01 -0.04 9 6 -0.13 0.01 -0.12 0.14 0.07 -0.26 0.01 0.02 -0.04 10 6 -0.13 -0.01 -0.12 -0.14 0.07 0.26 -0.01 0.02 0.04 11 8 0.31 0.28 0.25 -0.02 -0.01 -0.15 -0.02 -0.01 -0.03 12 8 0.31 -0.28 0.25 0.02 -0.01 0.15 0.02 -0.01 0.03 13 1 0.15 0.00 -0.14 0.14 -0.04 -0.18 -0.42 0.06 0.40 14 1 0.15 0.00 -0.14 -0.14 -0.04 0.18 0.42 0.06 -0.40 15 1 -0.12 0.03 0.10 -0.02 -0.01 0.05 0.10 -0.03 -0.08 16 1 -0.12 -0.03 0.10 0.02 -0.01 -0.05 -0.10 -0.03 0.08 17 1 0.10 -0.01 0.08 0.04 -0.14 -0.04 0.17 -0.01 0.16 18 1 0.06 0.01 -0.05 0.05 -0.03 0.05 0.08 0.04 -0.11 19 1 0.06 -0.01 -0.05 -0.05 -0.03 -0.05 -0.08 0.04 0.11 20 1 0.10 0.01 0.08 -0.04 -0.14 0.04 -0.17 -0.01 -0.16 21 1 -0.20 0.02 -0.12 -0.10 -0.17 0.34 -0.02 -0.07 0.09 22 1 -0.20 -0.02 -0.12 0.10 -0.17 -0.34 0.02 -0.07 -0.09 23 8 -0.24 0.00 -0.16 0.00 0.06 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 554.9003 581.9170 601.4838 Red. masses -- 6.2310 5.5741 5.5635 Frc consts -- 1.1304 1.1121 1.1859 IR Inten -- 17.4502 0.4719 1.3396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 -0.12 0.18 -0.16 0.14 0.02 0.16 2 6 0.05 0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 3 6 -0.01 0.00 -0.03 -0.10 0.07 -0.12 0.03 0.31 -0.04 4 6 0.01 0.00 0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 5 6 0.02 -0.05 0.05 0.05 -0.21 0.21 -0.05 -0.03 -0.18 6 6 -0.02 -0.05 -0.05 -0.05 -0.21 -0.21 -0.05 0.03 -0.18 7 6 -0.19 0.14 -0.01 0.06 -0.01 -0.02 -0.04 0.01 0.04 8 6 0.19 0.14 0.01 -0.06 -0.01 0.02 -0.04 -0.01 0.04 9 6 0.23 -0.13 0.06 -0.07 0.01 0.03 -0.09 0.00 0.09 10 6 -0.23 -0.13 -0.06 0.07 0.01 -0.03 -0.09 0.00 0.09 11 8 0.18 0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 -0.02 12 8 -0.18 0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 -0.02 13 1 -0.15 0.00 0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 14 1 0.15 0.00 -0.08 0.19 0.03 0.21 -0.03 0.19 0.13 15 1 -0.01 0.01 0.02 0.01 0.07 0.10 0.03 0.30 -0.06 16 1 0.01 0.01 -0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 17 1 0.05 -0.05 0.07 -0.01 -0.14 0.19 -0.22 0.13 -0.24 18 1 0.03 -0.02 0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 19 1 -0.03 -0.02 -0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 20 1 -0.05 -0.05 -0.07 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 21 1 -0.35 0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 22 1 0.35 0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 0.04 23 8 0.00 -0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 16 17 18 A A A Frequencies -- 674.2456 698.0894 734.6118 Red. masses -- 6.7846 12.1749 6.0702 Frc consts -- 1.8172 3.4957 1.9300 IR Inten -- 9.2729 0.8719 4.8331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 3 6 0.02 -0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 0.02 4 6 0.02 0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.02 5 6 0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 6 6 0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 7 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 -0.23 -0.20 0.07 8 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 0.23 -0.20 -0.07 9 6 -0.27 -0.03 0.33 0.05 -0.39 -0.04 -0.09 0.06 0.30 10 6 -0.27 0.03 0.33 0.05 0.39 -0.04 0.09 0.06 -0.30 11 8 0.05 0.05 -0.08 -0.13 0.37 -0.07 -0.09 0.11 0.02 12 8 0.05 -0.05 -0.08 -0.13 -0.38 -0.07 0.09 0.11 -0.02 13 1 0.06 0.06 -0.07 0.02 -0.01 -0.01 -0.03 0.00 0.03 14 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 0.03 0.00 -0.03 15 1 0.23 -0.17 -0.13 0.01 0.02 0.01 0.12 -0.04 -0.10 16 1 0.23 0.17 -0.13 0.01 -0.02 0.01 -0.12 -0.04 0.10 17 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 18 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 20 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 21 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 -0.42 -0.22 0.16 22 1 0.29 0.08 -0.12 0.01 0.25 0.13 0.42 -0.22 -0.16 23 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 771.5669 802.2828 819.7974 Red. masses -- 5.8263 1.1453 1.2140 Frc consts -- 2.0436 0.4343 0.4807 IR Inten -- 7.5618 72.1238 0.3964 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 2 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 3 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 4 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 5 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 6 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 7 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 8 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 9 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 10 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 11 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.02 0.05 14 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.02 0.05 15 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.02 0.03 -0.01 16 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 17 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 18 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 19 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 20 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 21 1 -0.23 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 22 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.5417 892.0020 971.0988 Red. masses -- 1.5086 1.1532 1.4868 Frc consts -- 0.6845 0.5406 0.8261 IR Inten -- 1.2882 13.6239 1.0264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 2 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 3 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 4 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 5 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 6 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 7 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 8 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 9 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 10 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 11 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 14 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 15 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 16 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 17 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 18 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 19 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 20 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 21 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.40 0.16 -0.32 22 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.7706 984.8746 996.8357 Red. masses -- 1.3222 1.4598 2.0530 Frc consts -- 0.7432 0.8343 1.2020 IR Inten -- 0.0562 2.7204 0.1071 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 2 6 0.02 -0.01 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 3 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 4 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 5 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 6 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 7 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 8 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 9 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 10 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 11 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 14 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 15 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 16 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 17 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 18 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 19 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 20 1 -0.03 -0.15 0.06 -0.03 0.00 -0.04 0.08 -0.14 0.13 21 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 22 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 23 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1776 1063.8494 1068.9845 Red. masses -- 1.6384 2.0733 2.1180 Frc consts -- 1.0829 1.3825 1.4260 IR Inten -- 0.0550 1.9163 19.0558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.01 0.02 0.02 0.00 0.00 -0.02 2 6 0.02 0.00 0.05 0.01 -0.02 0.02 0.00 0.00 0.02 3 6 -0.06 0.03 0.03 -0.01 -0.06 0.07 -0.01 0.02 0.00 4 6 0.06 0.03 -0.03 -0.01 0.06 0.07 0.01 0.02 0.00 5 6 -0.13 0.00 -0.02 -0.03 0.14 -0.12 -0.03 0.00 -0.02 6 6 0.13 0.00 0.02 -0.03 -0.14 -0.12 0.03 0.00 0.02 7 6 0.00 0.00 -0.04 0.01 0.01 0.03 0.08 0.03 0.08 8 6 0.00 0.00 0.04 0.01 -0.01 0.04 -0.08 0.03 -0.08 9 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 0.03 0.05 10 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 0.03 -0.05 11 8 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.07 0.00 12 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.07 0.00 13 1 -0.13 -0.15 -0.07 0.06 0.16 0.09 -0.08 -0.08 -0.02 14 1 0.13 -0.15 0.07 0.06 -0.16 0.09 0.08 -0.08 0.02 15 1 0.17 -0.03 -0.17 0.30 -0.08 0.41 0.06 0.00 -0.06 16 1 -0.17 -0.03 0.17 0.30 0.08 0.41 -0.06 0.00 0.06 17 1 0.21 -0.04 0.24 -0.04 0.18 -0.08 0.03 -0.03 0.02 18 1 -0.01 -0.11 -0.45 -0.01 0.18 -0.08 -0.01 -0.07 -0.14 19 1 0.01 -0.11 0.45 -0.01 -0.18 -0.08 0.01 -0.07 0.14 20 1 -0.21 -0.05 -0.24 -0.04 -0.18 -0.08 -0.03 -0.03 -0.02 21 1 -0.22 0.03 0.04 0.12 0.17 -0.15 0.46 -0.38 0.23 22 1 0.22 0.03 -0.04 0.12 -0.17 -0.15 -0.46 -0.38 -0.23 23 8 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 -0.18 0.00 31 32 33 A A A Frequencies -- 1095.9640 1099.5836 1101.8342 Red. masses -- 1.1736 5.1372 1.6992 Frc consts -- 0.8306 3.6596 1.2154 IR Inten -- 3.2056 2.8634 9.3556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 3 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 4 6 0.01 0.01 -0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 5 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 6 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.01 -0.10 7 6 0.05 0.03 0.03 0.23 0.01 0.20 0.04 0.02 -0.01 8 6 0.05 -0.03 0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 9 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 10 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 11 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 12 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 13 1 0.01 -0.01 -0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 14 1 0.01 0.00 -0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 15 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 16 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 17 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 0.12 0.17 0.27 18 1 0.02 0.03 0.03 0.01 0.00 0.01 0.07 0.26 0.12 19 1 0.02 -0.03 0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 20 1 0.00 0.11 -0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 21 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 22 1 -0.32 -0.56 -0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 23 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1160.6354 1167.5084 1182.3781 Red. masses -- 1.1604 1.1564 1.2253 Frc consts -- 0.9210 0.9287 1.0092 IR Inten -- 1.3534 3.2341 0.6762 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.00 0.01 0.00 0.04 -0.02 0.03 2 6 0.03 0.03 0.03 0.00 0.01 0.00 0.04 0.02 0.03 3 6 0.03 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.04 0.04 4 6 0.03 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.04 0.04 5 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 -0.02 -0.05 6 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 0.02 -0.05 7 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 8 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 9 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.03 -0.01 0.04 0.01 0.03 0.01 0.21 0.41 0.22 14 1 0.03 0.01 0.04 -0.01 0.03 -0.01 0.21 -0.41 0.22 15 1 -0.12 -0.02 -0.08 -0.06 0.00 -0.12 -0.20 -0.05 -0.38 16 1 -0.12 0.02 -0.08 0.06 0.00 0.12 -0.20 0.05 -0.39 17 1 0.09 0.39 0.29 -0.01 -0.51 -0.17 -0.05 -0.10 -0.12 18 1 -0.09 -0.35 -0.30 0.07 0.41 0.08 0.02 0.08 -0.01 19 1 -0.09 0.35 -0.30 -0.07 0.41 -0.08 0.02 -0.08 -0.01 20 1 0.09 -0.38 0.29 0.02 -0.51 0.18 -0.05 0.10 -0.12 21 1 -0.09 0.03 0.01 0.02 0.00 -0.01 0.08 -0.03 -0.02 22 1 -0.09 -0.03 0.01 -0.02 0.00 0.01 0.08 0.03 -0.02 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1198.7129 1203.0863 1208.2626 Red. masses -- 1.4822 1.5004 2.0186 Frc consts -- 1.2548 1.2796 1.7363 IR Inten -- 92.7200 0.8571 161.9174 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.00 0.02 0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 3 6 -0.01 -0.01 -0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 4 6 0.01 -0.01 0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 5 6 0.01 -0.01 -0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 6 6 -0.01 -0.01 0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 7 6 -0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 0.02 8 6 0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 9 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 10 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 11 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 12 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 13 1 0.11 0.27 0.09 0.21 0.55 0.10 0.10 0.26 0.09 14 1 -0.11 0.27 -0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 15 1 -0.31 -0.01 -0.47 0.11 0.10 0.21 -0.25 -0.01 -0.42 16 1 0.31 -0.01 0.47 0.11 -0.10 0.21 0.25 -0.01 0.42 17 1 -0.01 -0.04 -0.04 0.07 0.10 0.15 0.01 0.02 0.01 18 1 -0.03 -0.18 -0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 19 1 0.03 -0.18 0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 20 1 0.01 -0.04 0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 21 1 -0.11 0.12 -0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 22 1 0.11 0.12 0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 23 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 40 41 42 A A A Frequencies -- 1242.7793 1303.9762 1335.9082 Red. masses -- 1.1072 2.6346 1.3207 Frc consts -- 1.0075 2.6394 1.3887 IR Inten -- 3.2030 0.0521 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 0.06 0.02 2 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 0.06 -0.02 3 6 0.01 0.02 0.00 -0.01 0.01 0.00 0.04 -0.02 0.07 4 6 0.01 -0.02 0.00 0.01 0.01 0.00 -0.04 -0.02 -0.07 5 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 -0.05 -0.01 6 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 -0.05 0.01 7 6 0.01 -0.01 0.00 0.17 -0.09 0.16 0.01 0.00 0.01 8 6 0.01 0.01 0.00 -0.17 -0.09 -0.16 -0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 13 1 -0.03 -0.04 -0.04 0.03 0.07 0.02 -0.18 -0.39 -0.14 14 1 -0.03 0.04 -0.04 -0.03 0.07 -0.02 0.18 -0.39 0.14 15 1 -0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 -0.02 -0.31 16 1 -0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 -0.02 0.31 17 1 0.07 0.36 0.22 0.02 -0.03 0.00 0.02 0.22 0.12 18 1 0.06 0.40 0.28 -0.01 -0.05 -0.02 0.05 0.23 0.16 19 1 0.06 -0.40 0.28 0.01 -0.05 0.02 -0.05 0.23 -0.16 20 1 0.07 -0.36 0.22 -0.02 -0.03 0.00 -0.02 0.22 -0.12 21 1 -0.05 0.00 0.02 -0.21 0.57 -0.21 -0.02 0.03 0.00 22 1 -0.05 0.00 0.02 0.21 0.57 0.21 0.02 0.03 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5396 1401.5712 1409.4543 Red. masses -- 8.1521 1.1166 3.5019 Frc consts -- 9.3006 1.2924 4.0988 IR Inten -- 220.3685 5.3859 1.5293 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 2 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 3 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 4 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 5 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 6 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 7 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 14 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 15 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 16 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 17 1 0.10 -0.08 0.05 0.35 -0.26 0.19 -0.07 -0.19 -0.18 18 1 -0.06 -0.04 0.13 -0.23 -0.24 0.40 -0.05 -0.27 -0.27 19 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 20 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.08 0.19 -0.19 21 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 22 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 23 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.2274 1442.4241 1470.8851 Red. masses -- 1.1211 2.2876 6.0559 Frc consts -- 1.3229 2.8043 7.7194 IR Inten -- 3.2434 2.8741 95.7626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.03 0.05 0.02 0.07 0.15 0.06 2 6 -0.01 -0.01 -0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 3 6 0.00 0.01 0.00 0.02 -0.07 0.08 -0.02 -0.06 -0.18 4 6 0.00 -0.01 0.00 -0.02 -0.08 -0.08 -0.02 0.06 -0.18 5 6 0.01 -0.04 0.05 0.05 0.10 0.17 0.00 -0.01 0.06 6 6 0.01 0.04 0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.03 -0.03 10 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 13 1 -0.01 0.00 -0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 14 1 -0.01 0.00 -0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 15 1 0.00 0.01 0.01 -0.05 -0.07 -0.03 -0.13 -0.01 0.11 16 1 0.00 -0.01 0.01 0.05 -0.07 0.02 -0.13 0.01 0.11 17 1 -0.35 0.25 -0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 18 1 0.23 0.23 -0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 19 1 0.23 -0.24 -0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 20 1 -0.35 -0.26 -0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 21 1 -0.02 0.01 -0.01 -0.02 0.00 0.01 0.37 0.07 0.07 22 1 -0.02 -0.01 -0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 23 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1384 1665.7546 1691.8885 Red. masses -- 4.5782 9.5870 8.3920 Frc consts -- 6.4315 15.6731 14.1533 IR Inten -- 1.9114 14.3332 17.1316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.24 -0.08 0.14 0.44 0.12 -0.25 -0.19 -0.23 2 6 -0.09 -0.24 -0.08 0.14 -0.44 0.12 0.25 -0.19 0.23 3 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 0.26 0.13 0.31 4 6 0.17 -0.01 0.22 -0.11 0.12 -0.17 -0.26 0.13 -0.31 5 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 0.01 0.08 6 6 -0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 0.01 -0.08 7 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 -0.01 0.00 0.01 8 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 0.02 0.31 -0.03 14 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 -0.02 0.31 0.03 15 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 -0.04 0.15 -0.13 16 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 0.04 0.15 0.13 17 1 0.00 -0.08 -0.05 0.04 0.08 0.08 0.03 0.01 0.04 18 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 -0.01 0.05 0.15 19 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 0.01 0.05 -0.15 20 1 0.00 0.08 -0.05 0.04 -0.08 0.08 -0.03 0.01 -0.04 21 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 -0.01 0.00 0.00 22 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6559 2176.0426 2980.6970 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1410 35.9082 5.6897 IR Inten -- 632.4032 202.2022 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 7 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 8 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 9 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 10 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 11 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 12 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 16 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 0.38 18 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 19 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 20 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.38 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 22 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3733 3071.9113 3073.1621 Red. masses -- 1.0939 1.0479 1.0516 Frc consts -- 5.8137 5.8262 5.8518 IR Inten -- 17.0905 11.6653 4.7439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.00 0.02 -0.02 0.02 -0.03 -0.02 0.03 -0.03 6 6 -0.06 0.00 0.02 -0.02 -0.02 -0.04 0.01 0.03 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.34 0.19 -0.39 -0.27 -0.12 0.27 -0.33 -0.15 0.33 18 1 0.38 -0.16 0.14 0.46 -0.17 0.12 0.53 -0.19 0.14 19 1 0.38 0.16 0.13 0.54 0.19 0.14 -0.45 -0.16 -0.12 20 1 0.34 -0.19 -0.39 -0.32 0.14 0.32 0.28 -0.13 -0.28 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2148 3166.3827 3186.6465 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4457 IR Inten -- 57.6890 4.6936 32.5256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 2 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 3 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 -0.06 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 14 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 -0.39 -0.35 -0.46 15 1 0.10 0.69 -0.07 0.10 0.67 -0.07 -0.02 -0.11 0.01 16 1 -0.10 0.68 0.07 0.10 -0.69 -0.07 0.02 -0.11 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8461 3224.5518 3230.6486 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5410 6.6199 6.6849 IR Inten -- 59.2511 46.3596 82.8051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 8 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 15 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 16 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 22 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.185102048.868672672.12765 X 1.00000 0.00000 0.00256 Y 0.00000 1.00000 0.00001 Z -0.00256 -0.00001 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) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22009 0.88085 0.67539 1 imaginary frequencies ignored. Zero-point vibrational energy 486510.8 (Joules/Mol) 116.27888 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.50 178.14 200.27 240.99 315.08 (Kelvin) 337.78 371.05 517.22 562.02 642.67 720.57 798.38 837.25 865.40 970.09 1004.39 1056.94 1110.11 1154.30 1179.50 1262.59 1283.39 1397.19 1405.35 1417.01 1434.22 1523.92 1530.64 1538.03 1576.85 1582.05 1585.29 1669.89 1679.78 1701.18 1724.68 1730.97 1738.42 1788.08 1876.13 1922.07 2002.11 2016.55 2027.89 2036.19 2075.32 2116.27 2221.67 2396.65 2434.25 3019.49 3130.84 4288.55 4321.18 4419.79 4421.59 4554.03 4555.71 4584.87 4599.54 4639.41 4648.18 Zero-point correction= 0.185302 (Hartree/Particle) Thermal correction to Energy= 0.195303 Thermal correction to Enthalpy= 0.196247 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134882 Sum of electronic and thermal Energies= 0.144883 Sum of electronic and thermal Enthalpies= 0.145827 Sum of electronic and thermal Free Energies= 0.099119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.777 33.279 26.397 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.967 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164905D-68 -68.782765 -158.378170 Total V=0 0.281932D+17 16.450144 37.877857 Vib (Bot) 0.173331D-82 -82.761124 -190.564531 Vib (Bot) 1 0.339518D+01 0.530863 1.222356 Vib (Bot) 2 0.164908D+01 0.217241 0.500217 Vib (Bot) 3 0.146110D+01 0.164680 0.379191 Vib (Bot) 4 0.120412D+01 0.080671 0.185752 Vib (Bot) 5 0.903626D+00 -0.044011 -0.101339 Vib (Bot) 6 0.837171D+00 -0.077186 -0.177727 Vib (Bot) 7 0.753923D+00 -0.122673 -0.282464 Vib (Bot) 8 0.510046D+00 -0.292390 -0.673254 Vib (Bot) 9 0.459401D+00 -0.337808 -0.777833 Vib (Bot) 10 0.384947D+00 -0.414600 -0.954651 Vib (Bot) 11 0.327930D+00 -0.484219 -1.114956 Vib (Bot) 12 0.281480D+00 -0.550552 -1.267693 Vib (Bot) 13 0.261359D+00 -0.582762 -1.341859 Vib (Bot) 14 0.247873D+00 -0.605770 -1.394837 Vib (V=0) 0.296337D+03 2.471785 5.691496 Vib (V=0) 1 0.393180D+01 0.594591 1.369097 Vib (V=0) 2 0.222321D+01 0.346981 0.798953 Vib (V=0) 3 0.204429D+01 0.310542 0.715048 Vib (V=0) 4 0.180381D+01 0.256190 0.589900 Vib (V=0) 5 0.153273D+01 0.185467 0.427053 Vib (V=0) 6 0.147512D+01 0.168827 0.388738 Vib (V=0) 7 0.140465D+01 0.147570 0.339792 Vib (V=0) 8 0.121425D+01 0.084307 0.194123 Vib (V=0) 9 0.117901D+01 0.071516 0.164672 Vib (V=0) 10 0.113102D+01 0.053470 0.123118 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107379D+01 0.030918 0.071191 Vib (V=0) 13 0.106419D+01 0.027019 0.062213 Vib (V=0) 14 0.105807D+01 0.024514 0.056446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101869D+07 6.008043 13.834031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002459 -0.000030276 0.000025995 2 6 -0.000004074 0.000018219 0.000021270 3 6 0.000042785 0.000022556 0.000032423 4 6 0.000049168 0.000008993 -0.000010756 5 6 0.000011259 -0.000004209 0.000019470 6 6 0.000003412 -0.000010253 -0.000003499 7 6 -0.000067103 -0.000028350 -0.000024378 8 6 -0.000016613 0.000005896 -0.000057333 9 6 -0.000014637 -0.000004014 0.000007194 10 6 0.000021191 0.000005269 -0.000006400 11 8 0.000000768 -0.000000632 0.000002179 12 8 -0.000008752 -0.000000791 0.000001643 13 1 -0.000002562 -0.000000161 -0.000001594 14 1 -0.000004464 -0.000000539 -0.000002051 15 1 -0.000010476 0.000005592 -0.000008132 16 1 0.000003400 0.000004553 0.000012661 17 1 -0.000000342 0.000001994 0.000001670 18 1 -0.000013378 -0.000001068 0.000005191 19 1 0.000018078 0.000005742 -0.000001746 20 1 0.000001149 -0.000001622 -0.000001899 21 1 -0.000009615 0.000003673 -0.000008767 22 1 0.000002720 -0.000001031 -0.000003203 23 8 0.000000546 0.000000460 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067103 RMS 0.000017304 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057857 RMS 0.000010112 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 --- -0.10306 0.00129 0.00353 0.00697 0.00747 Eigenvalues --- 0.00931 0.01041 0.01119 0.01375 0.01519 Eigenvalues --- 0.01802 0.01860 0.02015 0.02117 0.02493 Eigenvalues --- 0.02645 0.02843 0.02908 0.03201 0.03387 Eigenvalues --- 0.03798 0.04312 0.04824 0.05084 0.05796 Eigenvalues --- 0.06057 0.06572 0.07056 0.07759 0.09024 Eigenvalues --- 0.09505 0.10342 0.10899 0.11210 0.11515 Eigenvalues --- 0.12189 0.15812 0.16677 0.18195 0.23395 Eigenvalues --- 0.27166 0.29020 0.29778 0.30088 0.31435 Eigenvalues --- 0.32067 0.34293 0.34462 0.35257 0.35778 Eigenvalues --- 0.36368 0.36611 0.37014 0.38521 0.39671 Eigenvalues --- 0.42839 0.43577 0.51440 0.56175 0.62021 Eigenvalues --- 0.71116 1.17182 1.18181 Eigenvectors required to have negative eigenvalues: R9 D60 R11 R17 D17 1 0.48937 -0.21059 0.20940 -0.19285 -0.18084 D18 R23 R2 D69 R1 1 -0.17765 0.17523 -0.17321 0.16773 0.16476 Angle between quadratic step and forces= 82.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019487 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63956 0.00002 0.00000 -0.00007 -0.00007 2.63950 R2 2.63490 -0.00003 0.00000 0.00008 0.00008 2.63499 R3 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R4 2.63492 -0.00001 0.00000 0.00007 0.00007 2.63499 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.81527 -0.00003 0.00000 -0.00002 -0.00002 2.81524 R7 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R8 2.81517 0.00002 0.00000 0.00007 0.00007 2.81524 R9 4.10148 0.00006 0.00000 -0.00002 -0.00002 4.10145 R10 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R11 4.57902 0.00004 0.00000 0.00067 0.00067 4.57969 R12 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R13 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R14 2.12405 0.00001 0.00000 0.00004 0.00004 2.12409 R15 2.12414 0.00000 0.00000 -0.00005 -0.00005 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.66460 0.00000 0.00000 0.00012 0.00012 2.66472 R18 2.81236 -0.00001 0.00000 -0.00008 -0.00008 2.81227 R19 2.06466 -0.00001 0.00000 0.00002 0.00002 2.06467 R20 2.81220 0.00001 0.00000 0.00007 0.00007 2.81227 R21 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R22 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R23 4.56499 0.00003 0.00000 0.00105 0.00105 4.56603 R24 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R25 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R26 4.56618 0.00000 0.00000 -0.00014 -0.00014 4.56603 R27 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 A1 2.06160 0.00000 0.00000 -0.00008 -0.00008 2.06152 A2 2.10123 0.00000 0.00000 0.00006 0.00006 2.10129 A3 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A4 2.06154 0.00000 0.00000 -0.00002 -0.00002 2.06152 A5 2.10125 0.00000 0.00000 0.00004 0.00004 2.10129 A6 2.10782 0.00000 0.00000 -0.00003 -0.00003 2.10780 A7 2.08921 0.00001 0.00000 -0.00014 -0.00014 2.08907 A8 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10281 A9 2.02205 0.00000 0.00000 0.00004 0.00004 2.02209 A10 2.08916 -0.00001 0.00000 -0.00009 -0.00009 2.08907 A11 1.61845 0.00002 0.00000 0.00007 0.00007 1.61852 A12 2.10276 0.00001 0.00000 0.00005 0.00005 2.10281 A13 1.44790 0.00002 0.00000 0.00010 0.00010 1.44800 A14 1.74169 0.00000 0.00000 0.00015 0.00015 1.74184 A15 2.02219 0.00000 0.00000 -0.00010 -0.00010 2.02209 A16 2.20225 -0.00001 0.00000 0.00008 0.00008 2.20233 A17 1.70250 -0.00001 0.00000 0.00014 0.00014 1.70263 A18 1.41679 0.00000 0.00000 0.00019 0.00019 1.41699 A19 1.98131 0.00000 0.00000 -0.00006 -0.00006 1.98125 A20 1.87297 0.00001 0.00000 0.00003 0.00003 1.87300 A21 1.92413 -0.00001 0.00000 0.00003 0.00003 1.92416 A22 1.90509 0.00000 0.00000 0.00005 0.00005 1.90514 A23 1.92035 0.00001 0.00000 -0.00004 -0.00004 1.92031 A24 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A25 1.98130 0.00000 0.00000 -0.00004 -0.00004 1.98125 A26 1.92416 0.00001 0.00000 -0.00001 -0.00001 1.92416 A27 1.87301 -0.00001 0.00000 -0.00001 -0.00001 1.87300 A28 1.92032 -0.00001 0.00000 -0.00001 -0.00001 1.92031 A29 1.90510 0.00001 0.00000 0.00004 0.00004 1.90514 A30 1.85499 0.00001 0.00000 0.00004 0.00004 1.85503 A31 1.87516 0.00001 0.00000 0.00000 0.00000 1.87516 A32 1.73840 -0.00001 0.00000 -0.00024 -0.00024 1.73816 A33 1.86721 0.00001 0.00000 0.00005 0.00005 1.86726 A34 2.19886 -0.00001 0.00000 -0.00008 -0.00008 2.19878 A35 2.10161 0.00000 0.00000 -0.00006 -0.00006 2.10155 A36 1.86734 0.00000 0.00000 -0.00008 -0.00008 1.86726 A37 2.19887 0.00000 0.00000 -0.00009 -0.00009 2.19878 A38 2.10155 0.00001 0.00000 0.00001 0.00001 2.10155 A39 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A40 1.61180 0.00000 0.00000 -0.00003 -0.00003 1.61178 A41 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A42 1.55791 0.00001 0.00000 0.00008 0.00008 1.55799 A43 2.02635 0.00000 0.00000 -0.00003 -0.00003 2.02631 A44 1.53878 -0.00001 0.00000 -0.00006 -0.00006 1.53872 A45 2.35354 0.00000 0.00000 0.00003 0.00003 2.35357 A46 1.61155 0.00001 0.00000 0.00023 0.00023 1.61178 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 1.55816 -0.00001 0.00000 -0.00017 -0.00017 1.55799 A49 2.02634 0.00000 0.00000 -0.00003 -0.00003 2.02631 A50 1.53888 0.00000 0.00000 -0.00015 -0.00015 1.53872 A51 1.86443 0.00001 0.00000 -0.00006 -0.00006 1.86438 A52 1.86467 0.00003 0.00000 -0.00029 -0.00029 1.86438 A53 1.88349 0.00000 0.00000 0.00002 0.00002 1.88351 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -2.97322 0.00000 0.00000 0.00010 0.00010 -2.97312 D3 2.97321 -0.00001 0.00000 -0.00009 -0.00009 2.97312 D4 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 D5 -0.59916 -0.00001 0.00000 -0.00051 -0.00051 -0.59968 D6 2.94926 -0.00001 0.00000 -0.00022 -0.00022 2.94904 D7 2.71146 0.00000 0.00000 -0.00042 -0.00042 2.71104 D8 -0.02330 -0.00001 0.00000 -0.00012 -0.00012 -0.02342 D9 0.59937 0.00000 0.00000 0.00031 0.00031 0.59968 D10 -1.19653 -0.00001 0.00000 0.00011 0.00011 -1.19642 D11 -2.94894 -0.00001 0.00000 -0.00010 -0.00010 -2.94904 D12 -1.63293 0.00000 0.00000 0.00018 0.00018 -1.63276 D13 -2.71127 0.00000 0.00000 0.00023 0.00023 -2.71104 D14 1.77602 0.00000 0.00000 0.00003 0.00003 1.77605 D15 0.02360 -0.00001 0.00000 -0.00018 -0.00018 0.02342 D16 1.33961 0.00000 0.00000 0.00009 0.00009 1.33971 D17 0.57319 0.00000 0.00000 0.00066 0.00066 0.57385 D18 2.73669 -0.00001 0.00000 0.00060 0.00060 2.73730 D19 -1.53339 0.00000 0.00000 0.00065 0.00065 -1.53274 D20 -2.95705 0.00001 0.00000 0.00037 0.00037 -2.95669 D21 -0.79355 0.00000 0.00000 0.00031 0.00031 -0.79324 D22 1.21955 0.00000 0.00000 0.00035 0.00035 1.21991 D23 -0.57372 -0.00001 0.00000 -0.00013 -0.00013 -0.57385 D24 1.53283 -0.00001 0.00000 -0.00009 -0.00009 1.53274 D25 -2.73725 -0.00001 0.00000 -0.00005 -0.00005 -2.73730 D26 1.15178 0.00001 0.00000 0.00002 0.00002 1.15180 D27 -3.02486 0.00001 0.00000 0.00006 0.00006 -3.02479 D28 -1.01175 0.00001 0.00000 0.00010 0.00010 -1.01165 D29 2.95646 0.00000 0.00000 0.00023 0.00023 2.95669 D30 -1.22018 0.00000 0.00000 0.00027 0.00027 -1.21991 D31 0.79293 0.00000 0.00000 0.00031 0.00031 0.79324 D32 1.24182 0.00001 0.00000 0.00000 0.00000 1.24182 D33 -2.93481 0.00001 0.00000 0.00004 0.00004 -2.93477 D34 -0.92171 0.00000 0.00000 0.00008 0.00008 -0.92163 D35 1.03612 -0.00001 0.00000 0.00004 0.00004 1.03615 D36 2.97911 -0.00001 0.00000 -0.00001 -0.00001 2.97911 D37 -1.07171 0.00000 0.00000 0.00009 0.00009 -1.07162 D38 0.87129 0.00000 0.00000 0.00005 0.00005 0.87134 D39 -3.13111 0.00000 0.00000 0.00012 0.00012 -3.13099 D40 -1.18811 0.00001 0.00000 0.00008 0.00008 -1.18804 D41 0.00032 0.00001 0.00000 -0.00032 -0.00032 0.00000 D42 -2.16527 0.00001 0.00000 -0.00027 -0.00027 -2.16554 D43 2.08871 0.00001 0.00000 -0.00033 -0.00033 2.08838 D44 -2.08804 0.00001 0.00000 -0.00034 -0.00034 -2.08838 D45 2.02956 0.00000 0.00000 -0.00030 -0.00030 2.02927 D46 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D47 2.16590 0.00001 0.00000 -0.00036 -0.00036 2.16554 D48 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D49 -2.02889 0.00000 0.00000 -0.00038 -0.00038 -2.02927 D50 0.74102 0.00000 0.00000 -0.00029 -0.00029 0.74073 D51 -1.45734 0.00000 0.00000 -0.00020 -0.00020 -1.45755 D52 2.76541 0.00000 0.00000 -0.00024 -0.00024 2.76516 D53 -0.74079 -0.00001 0.00000 0.00006 0.00006 -0.74073 D54 1.45756 -0.00001 0.00000 -0.00001 -0.00001 1.45755 D55 -2.76522 0.00000 0.00000 0.00005 0.00005 -2.76516 D56 1.85314 -0.00002 0.00000 -0.00008 -0.00008 1.85306 D57 -1.79175 0.00000 0.00000 -0.00041 -0.00041 -1.79216 D58 -0.00016 -0.00001 0.00000 0.00016 0.00016 0.00000 D59 2.63813 0.00000 0.00000 -0.00016 -0.00016 2.63797 D60 -2.63833 -0.00002 0.00000 0.00036 0.00036 -2.63797 D61 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D62 1.20540 -0.00001 0.00000 -0.00012 -0.00012 1.20527 D63 -0.38813 0.00000 0.00000 -0.00012 -0.00012 -0.38824 D64 -1.93921 -0.00001 0.00000 -0.00003 -0.00003 -1.93924 D65 -3.12854 0.00001 0.00000 -0.00020 -0.00020 -3.12875 D66 1.56112 0.00001 0.00000 -0.00019 -0.00019 1.56092 D67 0.01003 0.00001 0.00000 -0.00011 -0.00011 0.00992 D68 -0.45669 0.00001 0.00000 -0.00040 -0.00040 -0.45709 D69 -2.05021 0.00001 0.00000 -0.00039 -0.00039 -2.05060 D70 2.68189 0.00001 0.00000 -0.00031 -0.00031 2.68159 D71 3.12894 0.00000 0.00000 -0.00019 -0.00019 3.12875 D72 -1.56082 0.00002 0.00000 -0.00010 -0.00010 -1.56092 D73 -0.00976 0.00001 0.00000 -0.00017 -0.00017 -0.00992 D74 0.45694 -0.00001 0.00000 0.00014 0.00014 0.45709 D75 2.05037 0.00001 0.00000 0.00023 0.00023 2.05060 D76 -2.68175 0.00000 0.00000 0.00016 0.00016 -2.68159 D77 0.06986 0.00000 0.00000 0.00020 0.00020 0.07006 D78 2.42358 0.00001 0.00000 0.00022 0.00022 2.42381 D79 -1.83250 0.00001 0.00000 0.00019 0.00019 -1.83231 D80 0.01603 -0.00001 0.00000 0.00010 0.00010 0.01613 D81 -3.12327 0.00000 0.00000 0.00011 0.00011 -3.12316 D82 1.61917 -0.00001 0.00000 0.00005 0.00005 1.61922 D83 -0.07035 0.00001 0.00000 0.00029 0.00029 -0.07006 D84 -2.42407 0.00001 0.00000 0.00026 0.00026 -2.42381 D85 1.83204 0.00001 0.00000 0.00027 0.00027 1.83231 D86 -0.01614 0.00000 0.00000 0.00001 0.00001 -0.01613 D87 3.12308 0.00000 0.00000 0.00008 0.00008 3.12316 D88 -1.61904 -0.00001 0.00000 -0.00018 -0.00018 -1.61922 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000891 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-2.273918D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3943 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3943 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,15) 1.1022 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4897 -DE/DX = 0.0 ! ! R9 R(4,7) 2.1704 -DE/DX = 0.0001 ! ! R10 R(4,16) 1.1022 -DE/DX = 0.0 ! ! R11 R(4,21) 2.4231 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5221 -DE/DX = 0.0 ! ! R13 R(5,17) 1.1262 -DE/DX = 0.0 ! ! R14 R(5,18) 1.124 -DE/DX = 0.0 ! ! R15 R(6,19) 1.124 -DE/DX = 0.0 ! ! R16 R(6,20) 1.1262 -DE/DX = 0.0 ! ! R17 R(7,8) 1.41 -DE/DX = 0.0 ! ! R18 R(7,10) 1.4882 -DE/DX = 0.0 ! ! R19 R(7,21) 1.0926 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4882 -DE/DX = 0.0 ! ! R21 R(8,22) 1.0926 -DE/DX = 0.0 ! ! R22 R(9,12) 1.2205 -DE/DX = 0.0 ! ! R23 R(9,19) 2.4157 -DE/DX = 0.0 ! ! R24 R(9,23) 1.4096 -DE/DX = 0.0 ! ! R25 R(10,11) 1.2205 -DE/DX = 0.0 ! ! R26 R(10,18) 2.4163 -DE/DX = 0.0 ! ! R27 R(10,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1211 -DE/DX = 0.0 ! ! A2 A(2,1,13) 120.3914 -DE/DX = 0.0 ! ! A3 A(3,1,13) 120.7674 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.1176 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.3927 -DE/DX = 0.0 ! ! A6 A(4,2,14) 120.7694 -DE/DX = 0.0 ! ! A7 A(1,3,6) 119.7029 -DE/DX = 0.0 ! ! A8 A(1,3,15) 120.4828 -DE/DX = 0.0 ! ! A9 A(6,3,15) 115.8549 -DE/DX = 0.0 ! ! A10 A(2,4,5) 119.7 -DE/DX = 0.0 ! ! A11 A(2,4,7) 92.7303 -DE/DX = 0.0 ! ! A12 A(2,4,16) 120.4794 -DE/DX = 0.0 ! ! A13 A(2,4,21) 82.9587 -DE/DX = 0.0 ! ! A14 A(5,4,7) 99.7915 -DE/DX = 0.0 ! ! A15 A(5,4,16) 115.8628 -DE/DX = 0.0 ! ! A16 A(5,4,21) 126.1795 -DE/DX = 0.0 ! ! A17 A(7,4,16) 97.5459 -DE/DX = 0.0 ! ! A18 A(16,4,21) 81.1764 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.521 -DE/DX = 0.0 ! ! A20 A(4,5,17) 107.3134 -DE/DX = 0.0 ! ! A21 A(4,5,18) 110.2445 -DE/DX = 0.0 ! ! A22 A(6,5,17) 109.1536 -DE/DX = 0.0 ! ! A23 A(6,5,18) 110.0279 -DE/DX = 0.0 ! ! A24 A(17,5,18) 106.2849 -DE/DX = 0.0 ! ! A25 A(3,6,5) 113.5199 -DE/DX = 0.0 ! ! A26 A(3,6,19) 110.2464 -DE/DX = 0.0 ! ! A27 A(3,6,20) 107.3155 -DE/DX = 0.0 ! ! A28 A(5,6,19) 110.0262 -DE/DX = 0.0 ! ! A29 A(5,6,20) 109.1543 -DE/DX = 0.0 ! ! A30 A(19,6,20) 106.283 -DE/DX = 0.0 ! ! A31 A(4,7,8) 107.4389 -DE/DX = 0.0 ! ! A32 A(4,7,10) 99.6029 -DE/DX = 0.0 ! ! A33 A(8,7,10) 106.9834 -DE/DX = 0.0 ! ! A34 A(8,7,21) 125.9856 -DE/DX = 0.0 ! ! A35 A(10,7,21) 120.4135 -DE/DX = 0.0 ! ! A36 A(7,8,9) 106.9909 -DE/DX = 0.0 ! ! A37 A(7,8,22) 125.9858 -DE/DX = 0.0 ! ! A38 A(9,8,22) 120.4098 -DE/DX = 0.0 ! ! A39 A(8,9,12) 134.8487 -DE/DX = 0.0 ! ! A40 A(8,9,19) 92.3496 -DE/DX = 0.0 ! ! A41 A(8,9,23) 109.05 -DE/DX = 0.0 ! ! A42 A(12,9,19) 89.2618 -DE/DX = 0.0 ! ! A43 A(12,9,23) 116.1011 -DE/DX = 0.0 ! ! A44 A(19,9,23) 88.1655 -DE/DX = 0.0 ! ! A45 A(7,10,11) 134.848 -DE/DX = 0.0 ! ! A46 A(7,10,18) 92.3351 -DE/DX = 0.0 ! ! A47 A(7,10,23) 109.051 -DE/DX = 0.0 ! ! A48 A(11,10,18) 89.276 -DE/DX = 0.0 ! ! A49 A(11,10,23) 116.1008 -DE/DX = 0.0 ! ! A50 A(18,10,23) 88.1711 -DE/DX = 0.0 ! ! A51 A(5,18,10) 106.8242 -DE/DX = 0.0 ! ! A52 A(6,19,9) 106.8377 -DE/DX = 0.0 ! ! A53 A(9,23,10) 107.916 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.001 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -170.3532 -DE/DX = 0.0 ! ! D3 D(13,1,2,4) 170.3521 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,3,6) -34.3296 -DE/DX = 0.0 ! ! D6 D(2,1,3,15) 168.9803 -DE/DX = 0.0 ! ! D7 D(13,1,3,6) 155.3551 -DE/DX = 0.0 ! ! D8 D(13,1,3,15) -1.335 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) 34.3415 -DE/DX = 0.0 ! ! D10 D(1,2,4,7) -68.556 -DE/DX = 0.0 ! ! D11 D(1,2,4,16) -168.9618 -DE/DX = 0.0 ! ! D12 D(1,2,4,21) -93.5601 -DE/DX = 0.0 ! ! D13 D(14,2,4,5) -155.3443 -DE/DX = 0.0 ! ! D14 D(14,2,4,7) 101.7582 -DE/DX = 0.0 ! ! D15 D(14,2,4,16) 1.3524 -DE/DX = 0.0 ! ! D16 D(14,2,4,21) 76.7542 -DE/DX = 0.0 ! ! D17 D(1,3,6,5) 32.8414 -DE/DX = 0.0 ! ! D18 D(1,3,6,19) 156.8009 -DE/DX = 0.0 ! ! D19 D(1,3,6,20) -87.8568 -DE/DX = 0.0 ! ! D20 D(15,3,6,5) -169.4267 -DE/DX = 0.0 ! ! D21 D(15,3,6,19) -45.4672 -DE/DX = 0.0 ! ! D22 D(15,3,6,20) 69.8751 -DE/DX = 0.0 ! ! D23 D(2,4,5,6) -32.8718 -DE/DX = 0.0 ! ! D24 D(2,4,5,17) 87.8247 -DE/DX = 0.0 ! ! D25 D(2,4,5,18) -156.8328 -DE/DX = 0.0 ! ! D26 D(7,4,5,6) 65.992 -DE/DX = 0.0 ! ! D27 D(7,4,5,17) -173.3115 -DE/DX = 0.0 ! ! D28 D(7,4,5,18) -57.969 -DE/DX = 0.0 ! ! D29 D(16,4,5,6) 169.3924 -DE/DX = 0.0 ! ! D30 D(16,4,5,17) -69.9111 -DE/DX = 0.0 ! ! D31 D(16,4,5,18) 45.4314 -DE/DX = 0.0 ! ! D32 D(21,4,5,6) 71.1512 -DE/DX = 0.0 ! ! D33 D(21,4,5,17) -168.1523 -DE/DX = 0.0 ! ! D34 D(21,4,5,18) -52.8099 -DE/DX = 0.0 ! ! D35 D(2,4,7,8) 59.3651 -DE/DX = 0.0 ! ! D36 D(2,4,7,10) 170.6905 -DE/DX = 0.0 ! ! D37 D(5,4,7,8) -61.4044 -DE/DX = 0.0 ! ! D38 D(5,4,7,10) 49.9211 -DE/DX = 0.0 ! ! D39 D(16,4,7,8) -179.3993 -DE/DX = 0.0 ! ! D40 D(16,4,7,10) -68.0739 -DE/DX = 0.0 ! ! D41 D(4,5,6,3) 0.0181 -DE/DX = 0.0 ! ! D42 D(4,5,6,19) -124.0609 -DE/DX = 0.0 ! ! D43 D(4,5,6,20) 119.6745 -DE/DX = 0.0 ! ! D44 D(17,5,6,3) -119.6357 -DE/DX = 0.0 ! ! D45 D(17,5,6,19) 116.2853 -DE/DX = 0.0 ! ! D46 D(17,5,6,20) 0.0206 -DE/DX = 0.0 ! ! D47 D(18,5,6,3) 124.0968 -DE/DX = 0.0 ! ! D48 D(18,5,6,19) 0.0178 -DE/DX = 0.0 ! ! D49 D(18,5,6,20) -116.2469 -DE/DX = 0.0 ! ! D50 D(4,5,18,10) 42.4575 -DE/DX = 0.0 ! ! D51 D(6,5,18,10) -83.4997 -DE/DX = 0.0 ! ! D52 D(17,5,18,10) 158.4461 -DE/DX = 0.0 ! ! D53 D(3,6,19,9) -42.4441 -DE/DX = 0.0 ! ! D54 D(5,6,19,9) 83.5118 -DE/DX = 0.0 ! ! D55 D(20,6,19,9) -158.4352 -DE/DX = 0.0 ! ! D56 D(4,7,8,9) 106.1772 -DE/DX = 0.0 ! ! D57 D(4,7,8,22) -102.6597 -DE/DX = 0.0 ! ! D58 D(10,7,8,9) -0.0094 -DE/DX = 0.0 ! ! D59 D(10,7,8,22) 151.1536 -DE/DX = 0.0 ! ! D60 D(21,7,8,9) -151.1654 -DE/DX = 0.0 ! ! D61 D(21,7,8,22) -0.0023 -DE/DX = 0.0 ! ! D62 D(4,7,10,11) 69.0641 -DE/DX = 0.0 ! ! D63 D(4,7,10,18) -22.238 -DE/DX = 0.0 ! ! D64 D(4,7,10,23) -111.1086 -DE/DX = 0.0 ! ! D65 D(8,7,10,11) -179.2524 -DE/DX = 0.0 ! ! D66 D(8,7,10,18) 89.4455 -DE/DX = 0.0 ! ! D67 D(8,7,10,23) 0.5749 -DE/DX = 0.0 ! ! D68 D(21,7,10,11) -26.1663 -DE/DX = 0.0 ! ! D69 D(21,7,10,18) -117.4683 -DE/DX = 0.0 ! ! D70 D(21,7,10,23) 153.6611 -DE/DX = 0.0 ! ! D71 D(7,8,9,12) 179.2748 -DE/DX = 0.0 ! ! D72 D(7,8,9,19) -89.4286 -DE/DX = 0.0 ! ! D73 D(7,8,9,23) -0.559 -DE/DX = 0.0 ! ! D74 D(22,8,9,12) 26.1809 -DE/DX = 0.0 ! ! D75 D(22,8,9,19) 117.4775 -DE/DX = 0.0 ! ! D76 D(22,8,9,23) -153.6529 -DE/DX = 0.0 ! ! D77 D(8,9,19,6) 4.0025 -DE/DX = 0.0 ! ! D78 D(12,9,19,6) 138.8611 -DE/DX = 0.0 ! ! D79 D(23,9,19,6) -104.9947 -DE/DX = 0.0 ! ! D80 D(8,9,23,10) 0.9186 -DE/DX = 0.0 ! ! D81 D(12,9,23,10) -178.9502 -DE/DX = 0.0 ! ! D82 D(19,9,23,10) 92.7716 -DE/DX = 0.0 ! ! D83 D(7,10,18,5) -4.0305 -DE/DX = 0.0 ! ! D84 D(11,10,18,5) -138.8888 -DE/DX = 0.0 ! ! D85 D(23,10,18,5) 104.9682 -DE/DX = 0.0 ! ! D86 D(7,10,23,9) -0.9245 -DE/DX = 0.0 ! ! D87 D(11,10,23,9) 178.9391 -DE/DX = 0.0 ! ! D88 D(18,10,23,9) -92.7641 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RAM1|ZDO|C10H10O3|YQ711|04-Dec-201 3|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||[N o Title]||0,1|C,2.4360391683,-0.6767658396,-0.7674150232|C,2.419158004 1,0.7199296477,-0.7677479757|C,1.5002278041,-1.3451372216,0.0210625597 |C,1.4674129734,1.3657900512,0.0204293135|C,1.0564548717,0.766579001,1 .3209440487|C,1.0746365121,-0.7553913425,1.3212563562|C,-0.1748040905, 0.6952781424,-1.2302524882|C,-0.1577857407,-0.714667221,-1.2300305188| C,-1.294105158,-1.1631480077,-0.3801802571|C,-1.3218660621,1.116303892 6,-0.3806476005|O,-1.7992728344,2.189618003,-0.0493229613|O,-1.7451071 613,-2.2476368395,-0.0482436955|H,3.0584474529,-1.2256927511,-1.488640 9926|H,3.0281121413,1.2834166134,-1.4892279299|H,1.3557715327,-2.43285 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 17:17:15 2013.